#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:57:17 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568264.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_1568264
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         'C29 H33 N O2'
_chemical_formula_sum            'C29 H33 N O2'
_chemical_formula_weight         427.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2df5fg
_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                93.312(2)
_cell_angle_beta                 101.472(2)
_cell_angle_gamma                98.720(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5665(3)
_cell_length_b                   10.3386(2)
_cell_length_c                   12.4055(3)
_cell_measurement_reflns_used    19899
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4470
_cell_measurement_theta_min      4.3240
_cell_volume                     1183.64(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -51.00   0.50    0.50    --    0.00 -38.00 120.00   70
  2  ω    -49.00  16.00   0.50    0.50    --    0.00 -38.00 -60.00  130
  3  ω    -39.00  29.00   0.50    0.50    --    0.00 -77.00-180.00  136
  4  ω     45.00  77.00   0.50    0.50    --    0.00  57.00-150.00   64
  5  ω     55.00  86.00   0.50    0.50    --    0.00  38.00-180.00   62
  6  ω    -42.00  15.00   0.50    0.50    --    0.00 -38.00 120.00  114
  7  ω      7.00  33.00   0.50    0.50    --    0.00  38.00-180.00   52
  8  ω    -20.00  89.00   0.50    0.50    --    0.00  57.00 -30.00  218
  9  ω    -19.00  15.00   0.50    0.50    --    0.00  57.00-150.00   68
 10  ω     -2.00  73.00   0.50    0.50    --    0.00  57.00 -90.00  150
 11  ω    -86.00 -61.00   0.50    0.50    --    0.00 -38.00 -60.00   50
 12  ω     67.00  92.00   0.50    0.50    --   94.60  73.00 -34.32   50
 13  ω     68.00 111.00   0.50    0.50    --   94.60  70.00 -23.48   86
 14  ω     68.00  94.00   0.50    0.50    --   94.60  69.00-168.03   52
 15  ω     67.00  92.00   0.50    0.50    --   94.60  73.00 -67.73   50
 16  ω    117.00 143.00   0.50    0.50    --   94.60  59.00 -94.93   52
 17  ω     68.00 144.00   0.50    0.50    --   94.60  70.00  84.17  152
 18  ω     67.00  93.00   0.50    0.50    --   94.60  73.00  31.78   52
 19  ω     67.00  93.00   0.50    0.50    --   94.60  74.00-167.54   52
 20  ω     72.00 106.00   0.50    0.50    --   94.60  59.00 -94.93   68
 21  ω     74.00 100.00   0.50    0.50    --   94.60  58.00 -72.30   52
 22  ω     68.00 158.00   0.50    0.50    --   94.60  71.00  43.28  180
 23  ω     66.00  95.00   0.50    0.50    --   94.60  75.00 -11.60   58
 24  ω     30.00  56.00   0.50    0.50    --   94.60 -82.00   0.00   52
 25  ω     85.00 126.00   0.50    0.50    --   94.60 -82.00   0.00   82
 26  ω      5.00 123.00   0.50    0.50    --   94.60 -82.00-180.00  236
 27  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00  242
 28  ω      5.00 125.00   0.50    0.50    --   94.60 -82.00  90.00  240
 29  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 150.00   52
 30  ω     71.00  97.00   0.50    0.50    --   94.60  61.00-180.00   52
 31  ω     71.00 126.00   0.50    0.50    --   94.60  68.00   8.39  110
 32  ω     68.00  98.00   0.50    0.50    --   94.60  70.00  62.20   60
 33  ω     72.00  97.00   0.50    0.50    --   94.60  55.00 177.06   50
 34  ω     71.00 108.00   0.50    0.50    --   94.60  61.00-120.00   74
 35  ω     67.00 129.00   0.50    0.50    --   94.60  73.00  66.26  124
 36  ω     75.00 175.00   0.50    0.50    --   94.60  45.00 -60.00  200
 37  ω      6.00  83.00   0.50    0.50    --   94.60 -61.00  90.00  154
 38  ω     71.00 184.00   0.50    0.50    --   94.60  61.00 -30.00  226
 39  ω     71.00 101.00   0.50    0.50    --   94.60  61.00  30.00   60
 40  ω    104.00 161.00   0.50    0.50    --   94.60  61.00  30.00  114
 41  ω     15.00 118.00   0.50    0.50    --   94.60 -61.00 -60.00  206
 42  ω     66.00 103.00   0.50    0.50    --   94.60  74.00-153.23   74
 43  ω     72.00 170.00   0.50    0.50    --   94.60  58.00-157.93  196
 44  ω     77.00 174.00   0.50    0.50    --   94.60  45.00-180.00  194
 45  ω     71.00  97.00   0.50    0.50    --   94.60  61.00 120.00   52
 46  ω     72.00 112.00   0.50    0.50    --   94.60  55.00-102.29   80
 47  ω     19.00  45.00   0.50    0.50    --   94.60 -61.00-180.00   52
 48  ω     54.00 108.00   0.50    0.50    --   94.60 -61.00-180.00  108
 49  ω     67.00  92.00   0.50    0.50    --   94.60  71.00  26.34   50
 50  ω     75.00 158.00   0.50    0.50    --   94.60  45.00 150.00  166
 51  ω    159.00 184.00   0.50    0.50    --   94.60  69.00-168.03   50
 52  ω    155.00 180.00   0.50    0.50    --   94.60  70.00 -23.48   50
 53  ω     70.00 129.00   0.50    0.50    --   94.60  63.00 -45.24  118
 54  ω    137.00 162.00   0.50    0.50    --   94.60  46.00 132.33   50
 55  ω     75.00 101.00   0.50    0.50    --   94.60  46.00 132.33   52
;
_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      0.0605415000
_diffrn_orient_matrix_UB_12      -0.0460379000
_diffrn_orient_matrix_UB_13      0.1132600000
_diffrn_orient_matrix_UB_21      -0.1389413000
_diffrn_orient_matrix_UB_22      0.0208458000
_diffrn_orient_matrix_UB_23      0.0387516000
_diffrn_orient_matrix_UB_31      -0.0693014000
_diffrn_orient_matrix_UB_32      -0.1426936000
_diffrn_orient_matrix_UB_33      -0.0431337000
_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  0.0233
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26024
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.763
_diffrn_reflns_theta_min         3.651
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75973
_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    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0367
_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)+(0.0473P)²+0.3719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             4707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06303d2.cif
_cod_data_source_block           20220322_zhp-195-1-2
_cod_depositor_comments
'Adding full bibliography for 1568263--1568265.cif.'
_cod_database_code               1568264
_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   0.903
_shelx_estimated_absorpt_t_min   0.824
_reflns_odcompleteness_completeness 99.65
_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:
 C008(H008), C009(H009), C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00I,H00J), C00L(H00M,H00N), C00P(H00R,H00S), C00U(H00X,H00Y), C00V(H00Z,
 H), C00W(H00,HA)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00K),
 C00K(H00L), C00M(H00O), C00N(H00P), C00O(H00Q), C00Q(H00T), C00R(H00U),
 C00S(H00V), C00T(H00W)
2.d Idealised Me refined as rotating group:
 C00G(H00A,H00D,H00G)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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 1.578
_oxdiff_exptl_absorpt_empirical_full_min 0.754
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
O001 O 0.18850(8) 0.05944(7) 0.56555(6) 0.02169(16) Uani 1 1 d . . . . .
H001 H 0.141610 -0.002822 0.590823 0.033 Uiso 1 1 calc R U . . .
O002 O -0.03951(7) 0.15851(7) 0.35497(6) 0.02095(16) Uani 1 1 d . . . . .
N003 N 0.17069(9) 0.18027(8) 0.29584(6) 0.01830(18) Uani 1 1 d . . . . .
C004 C 0.32593(10) 0.20091(10) 0.31423(8) 0.0178(2) Uani 1 1 d . . . . .
C005 C 0.09403(10) 0.19145(9) 0.37554(8) 0.0175(2) Uani 1 1 d . . . . .
C006 C 0.15630(11) 0.47794(10) 0.40199(8) 0.0199(2) Uani 1 1 d . . . . .
C007 C 0.39781(11) 0.30388(10) 0.26854(8) 0.0218(2) Uani 1 1 d . . . . .
H007 H 0.346034 0.366034 0.232218 0.026 Uiso 1 1 calc R U . . .
C008 C 0.17088(10) 0.25978(9) 0.48839(8) 0.0178(2) Uani 1 1 d . . . . .
H008 H 0.278004 0.270267 0.495188 0.021 Uiso 1 1 calc R U . . .
C009 C 0.12602(10) 0.17574(10) 0.57752(8) 0.0183(2) Uani 1 1 d . . . . .
H009 H 0.018358 0.150030 0.558931 0.022 Uiso 1 1 calc R U . . .
C00A C 0.21735(11) 0.62887(10) 0.22889(8) 0.0200(2) Uani 1 1 d . . . . .
C00B C 0.40176(11) 0.11189(10) 0.36993(8) 0.0214(2) Uani 1 1 d . . . . .
H00B H 0.352462 0.043141 0.402818 0.026 Uiso 1 1 calc R U . . .
C00C C 0.16989(11) 0.24256(10) 0.69572(8) 0.0197(2) Uani 1 1 d . . . . .
H00C H 0.120853 0.321244 0.697457 0.024 Uiso 1 1 calc R U . . .
C00D C 0.24828(11) 0.70830(10) 0.13763(8) 0.0211(2) Uani 1 1 d . . . . .
C00E C 0.30901(11) 0.64899(10) 0.33326(8) 0.0227(2) Uani 1 1 d . . . . .
H00E H 0.392458 0.715268 0.346752 0.027 Uiso 1 1 calc R U . . .
C00F C 0.09423(11) 0.53198(10) 0.21281(8) 0.0213(2) Uani 1 1 d . . . . .
H00F H 0.030866 0.515599 0.142276 0.026 Uiso 1 1 calc R U . . .
C00G C 0.09446(11) 0.14420(11) 0.18056(8) 0.0231(2) Uani 1 1 d . . . . .
H00A H 0.120142 0.215239 0.135447 0.035 Uiso 1 1 calc R U . . .
H00D H -0.010176 0.129944 0.176436 0.035 Uiso 1 1 calc R U . . .
H00G H 0.122559 0.063362 0.152879 0.035 Uiso 1 1 calc R U . . .
C00H C 0.27969(12) 0.57327(10) 0.41764(8) 0.0229(2) Uani 1 1 d . . . . .
H00H H 0.345118 0.586847 0.487302 0.027 Uiso 1 1 calc R U . . .
C00I C 0.12425(11) 0.39659(10) 0.49443(8) 0.0214(2) Uani 1 1 d . . . . .
H00I H 0.019054 0.384615 0.492310 0.026 Uiso 1 1 calc R U . . .
H00J H 0.174658 0.445522 0.565977 0.026 Uiso 1 1 calc R U . . .
C00J C 0.62234(11) 0.22458(12) 0.32957(9) 0.0265(2) Uani 1 1 d . . . . .
H00K H 0.723369 0.231561 0.333191 0.032 Uiso 1 1 calc R U . . .
C00K C 0.55048(12) 0.12382(11) 0.37738(9) 0.0252(2) Uani 1 1 d . . . . .
H00L H 0.602736 0.062938 0.415209 0.030 Uiso 1 1 calc R U . . .
C00L C 0.11371(12) 0.14985(11) 0.77545(8) 0.0246(2) Uani 1 1 d . . . . .
H00M H 0.007288 0.125827 0.751914 0.030 Uiso 1 1 calc R U . . .
H00N H 0.155491 0.068204 0.771401 0.030 Uiso 1 1 calc R U . . .
C00M C 0.22044(11) 0.65129(11) 0.02919(9) 0.0248(2) Uani 1 1 d . . . . .
H00O H 0.181296 0.560504 0.013392 0.030 Uiso 1 1 calc R U . . .
C00N C 0.06326(11) 0.45950(10) 0.29824(9) 0.0215(2) Uani 1 1 d . . . . .
H00P H -0.022678 0.396241 0.285987 0.026 Uiso 1 1 calc R U . . .
C00O C 0.30659(12) 0.84144(11) 0.15825(9) 0.0265(2) Uani 1 1 d . . . . .
H00Q H 0.326900 0.881901 0.231635 0.032 Uiso 1 1 calc R U . . .
C00P C 0.33233(11) 0.29033(11) 0.73544(9) 0.0243(2) Uani 1 1 d . . . . .
H00R H 0.365791 0.355003 0.686355 0.029 Uiso 1 1 calc R U . . .
H00S H 0.384431 0.215070 0.731157 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.24931(12) 0.72578(12) -0.05599(9) 0.0299(3) Uani 1 1 d . . . . .
H00T H 0.229610 0.685662 -0.129453 0.036 Uiso 1 1 calc R U . . .
C00R C 0.54641(12) 0.31507(11) 0.27649(9) 0.0265(2) Uani 1 1 d . . . . .
H00U H 0.596176 0.385188 0.245334 0.032 Uiso 1 1 calc R U . . .
C00S C 0.33553(13) 0.91608(12) 0.07300(10) 0.0310(3) Uani 1 1 d . . . . .
H00V H 0.375130 1.006798 0.088460 0.037 Uiso 1 1 calc R U . . .
C00T C 0.30672(12) 0.85834(13) -0.03432(10) 0.0314(3) Uani 1 1 d . . . . .
H00W H 0.326132 0.909160 -0.092674 0.038 Uiso 1 1 calc R U . . .
C00U C 0.15150(13) 0.21075(12) 0.89482(9) 0.0293(2) Uani 1 1 d . . . . .
H00X H 0.099006 0.285374 0.901261 0.035 Uiso 1 1 calc R U . . .
H00Y H 0.119886 0.144606 0.943417 0.035 Uiso 1 1 calc R U . . .
C00V C 0.36818(13) 0.35386(12) 0.85433(9) 0.0305(3) Uani 1 1 d . . . . .
H00Z H 0.474228 0.380662 0.878474 0.037 Uiso 1 1 calc R U . . .
H H 0.323103 0.433733 0.857428 0.037 Uiso 1 1 calc R U . . .
C00W C 0.31346(14) 0.25899(13) 0.93259(9) 0.0333(3) Uani 1 1 d . . . . .
H00 H 0.365323 0.182954 0.934959 0.040 Uiso 1 1 calc R U . . .
HA H 0.333878 0.303882 1.008076 0.040 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'
N N 0.0311 0.0180 '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
C009 O001 H001 109.5 . . ?
C004 N003 C00G 115.33(7) . . ?
C005 N003 C004 124.94(8) . . ?
C005 N003 C00G 119.73(8) . . ?
C007 C004 N003 119.59(9) . . ?
C00B C004 N003 119.71(9) . . ?
C00B C004 C007 120.51(9) . . ?
O002 C005 N003 121.00(9) . . ?
O002 C005 C008 119.51(8) . . ?
N003 C005 C008 119.12(8) . . ?
C00H C006 C00I 121.02(9) . . ?
C00H C006 C00N 117.91(9) . . ?
C00N C006 C00I 121.07(9) . . ?
C004 C007 H007 120.3 . . ?
C004 C007 C00R 119.35(10) . . ?
C00R C007 H007 120.3 . . ?
C005 C008 H008 109.8 . . ?
C005 C008 C009 108.60(8) . . ?
C005 C008 C00I 106.31(8) . . ?
C009 C008 H008 109.8 . . ?
C009 C008 C00I 112.38(7) . . ?
C00I C008 H008 109.8 . . ?
O001 C009 C008 104.48(7) . . ?
O001 C009 H009 108.1 . . ?
O001 C009 C00C 112.37(8) . . ?
C008 C009 H009 108.1 . . ?
C008 C009 C00C 115.27(8) . . ?
C00C C009 H009 108.1 . . ?
C00E C00A C00D 121.36(9) . . ?
C00E C00A C00F 117.89(9) . . ?
C00F C00A C00D 120.75(9) . . ?
C004 C00B H00B 120.1 . . ?
C004 C00B C00K 119.71(9) . . ?
C00K C00B H00B 120.1 . . ?
C009 C00C H00C 107.4 . . ?
C00L C00C C009 109.77(8) . . ?
C00L C00C H00C 107.4 . . ?
C00P C00C C009 114.33(8) . . ?
C00P C00C H00C 107.4 . . ?
C00P C00C C00L 110.20(8) . . ?
C00M C00D C00A 120.87(9) . . ?
C00O C00D C00A 120.88(9) . . ?
C00O C00D C00M 118.25(9) . . ?
C00A C00E H00E 119.6 . . ?
C00H C00E C00A 120.83(10) . . ?
C00H C00E H00E 119.6 . . ?
C00A C00F H00F 119.5 . . ?
C00N C00F C00A 121.00(9) . . ?
C00N C00F H00F 119.5 . . ?
N003 C00G H00A 109.5 . . ?
N003 C00G H00D 109.5 . . ?
N003 C00G H00G 109.5 . . ?
H00A C00G H00D 109.5 . . ?
H00A C00G H00G 109.5 . . ?
H00D C00G H00G 109.5 . . ?
C006 C00H H00H 119.4 . . ?
C00E C00H C006 121.24(9) . . ?
C00E C00H H00H 119.4 . . ?
C006 C00I C008 113.70(8) . . ?
C006 C00I H00I 108.8 . . ?
C006 C00I H00J 108.8 . . ?
C008 C00I H00I 108.8 . . ?
C008 C00I H00J 108.8 . . ?
H00I C00I H00J 107.7 . . ?
C00K C00J H00K 120.1 . . ?
C00R C00J H00K 120.1 . . ?
C00R C00J C00K 119.88(10) . . ?
C00B C00K H00L 120.0 . . ?
C00J C00K C00B 120.04(10) . . ?
C00J C00K H00L 120.0 . . ?
C00C C00L H00M 109.0 . . ?
C00C C00L H00N 109.0 . . ?
H00M C00L H00N 107.8 . . ?
C00U C00L C00C 112.71(9) . . ?
C00U C00L H00M 109.0 . . ?
C00U C00L H00N 109.0 . . ?
C00D C00M H00O 119.6 . . ?
C00Q C00M C00D 120.75(10) . . ?
C00Q C00M H00O 119.6 . . ?
C006 C00N H00P 119.5 . . ?
C00F C00N C006 121.09(9) . . ?
C00F C00N H00P 119.5 . . ?
C00D C00O H00Q 119.5 . . ?
C00S C00O C00D 121.02(11) . . ?
C00S C00O H00Q 119.5 . . ?
C00C C00P H00R 109.3 . . ?
C00C C00P H00S 109.3 . . ?
C00C C00P C00V 111.40(9) . . ?
H00R C00P H00S 108.0 . . ?
C00V C00P H00R 109.3 . . ?
C00V C00P H00S 109.3 . . ?
C00M C00Q H00T 119.8 . . ?
C00T C00Q C00M 120.36(11) . . ?
C00T C00Q H00T 119.8 . . ?
C007 C00R H00U 119.8 . . ?
C00J C00R C007 120.47(10) . . ?
C00J C00R H00U 119.8 . . ?
C00O C00S H00V 119.9 . . ?
C00T C00S C00O 120.11(11) . . ?
C00T C00S H00V 119.9 . . ?
C00Q C00T H00W 120.2 . . ?
C00S C00T C00Q 119.51(10) . . ?
C00S C00T H00W 120.2 . . ?
C00L C00U H00X 109.4 . . ?
C00L C00U H00Y 109.4 . . ?
H00X C00U H00Y 108.0 . . ?
C00W C00U C00L 111.26(9) . . ?
C00W C00U H00X 109.4 . . ?
C00W C00U H00Y 109.4 . . ?
C00P C00V H00Z 109.4 . . ?
C00P C00V H 109.4 . . ?
H00Z C00V H 108.0 . . ?
C00W C00V C00P 111.18(10) . . ?
C00W C00V H00Z 109.4 . . ?
C00W C00V H 109.4 . . ?
C00U C00W C00V 110.82(9) . . ?
C00U C00W H00 109.5 . . ?
C00U C00W HA 109.5 . . ?
C00V C00W H00 109.5 . . ?
C00V C00W HA 109.5 . . ?
H00 C00W HA 108.1 . . ?
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 H001 0.8400 . ?
O001 C009 1.4344(11) . ?
O002 C005 1.2415(12) . ?
N003 C004 1.4376(12) . ?
N003 C005 1.3526(12) . ?
N003 C00G 1.4687(12) . ?
C004 C007 1.3893(14) . ?
C004 C00B 1.3883(14) . ?
C005 C008 1.5226(13) . ?
C006 C00H 1.3915(15) . ?
C006 C00I 1.5131(13) . ?
C006 C00N 1.3963(14) . ?
C007 H007 0.9500 . ?
C007 C00R 1.3918(15) . ?
C008 H008 1.0000 . ?
C008 C009 1.5324(12) . ?
C008 C00I 1.5484(13) . ?
C009 H009 1.0000 . ?
C009 C00C 1.5342(13) . ?
C00A C00D 1.4868(13) . ?
C00A C00E 1.3966(14) . ?
C00A C00F 1.3986(15) . ?
C00B H00B 0.9500 . ?
C00B C00K 1.3933(14) . ?
C00C H00C 1.0000 . ?
C00C C00L 1.5331(13) . ?
C00C C00P 1.5284(14) . ?
C00D C00M 1.3951(15) . ?
C00D C00O 1.3932(16) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.3901(14) . ?
C00F H00F 0.9500 . ?
C00F C00N 1.3863(14) . ?
C00G H00A 0.9800 . ?
C00G H00D 0.9800 . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00J H00K 0.9500 . ?
C00J C00K 1.3878(16) . ?
C00J C00R 1.3869(16) . ?
C00K H00L 0.9500 . ?
C00L H00M 0.9900 . ?
C00L H00N 0.9900 . ?
C00L C00U 1.5266(15) . ?
C00M H00O 0.9500 . ?
C00M C00Q 1.3899(15) . ?
C00N H00P 0.9500 . ?
C00O H00Q 0.9500 . ?
C00O C00S 1.3916(15) . ?
C00P H00R 0.9900 . ?
C00P H00S 0.9900 . ?
C00P C00V 1.5306(15) . ?
C00Q H00T 0.9500 . ?
C00Q C00T 1.3865(18) . ?
C00R H00U 0.9500 . ?
C00S H00V 0.9500 . ?
C00S C00T 1.3846(18) . ?
C00T H00W 0.9500 . ?
C00U H00X 0.9900 . ?
C00U H00Y 0.9900 . ?
C00U C00W 1.5228(17) . ?
C00V H00Z 0.9900 . ?
C00V H 0.9900 . ?
C00V C00W 1.5280(16) . ?
C00W H00 0.9900 . ?
C00W HA 0.9900 . ?
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 C009 C00C C00L -62.50(10) . . . . ?
O001 C009 C00C C00P 61.91(11) . . . . ?
O002 C005 C008 C009 53.27(11) . . . . ?
O002 C005 C008 C00I -67.87(11) . . . . ?
N003 C004 C007 C00R -173.16(9) . . . . ?
N003 C004 C00B C00K 173.09(9) . . . . ?
N003 C005 C008 C009 -133.65(9) . . . . ?
N003 C005 C008 C00I 105.21(10) . . . . ?
C004 N003 C005 O002 -172.24(9) . . . . ?
C004 N003 C005 C008 14.78(14) . . . . ?
C004 C007 C00R C00J -0.08(16) . . . . ?
C004 C00B C00K C00J 0.20(16) . . . . ?
C005 N003 C004 C007 -115.61(11) . . . . ?
C005 N003 C004 C00B 69.47(13) . . . . ?
C005 C008 C009 O001 67.61(9) . . . . ?
C005 C008 C009 C00C -168.57(8) . . . . ?
C005 C008 C00I C006 -56.70(11) . . . . ?
C007 C004 C00B C00K -1.79(15) . . . . ?
C008 C009 C00C C00L 177.93(8) . . . . ?
C008 C009 C00C C00P -57.65(11) . . . . ?
C009 C008 C00I C006 -175.39(8) . . . . ?
C009 C00C C00L C00U -179.14(9) . . . . ?
C009 C00C C00P C00V -179.12(9) . . . . ?
C00A C00D C00M C00Q 179.94(9) . . . . ?
C00A C00D C00O C00S -179.94(10) . . . . ?
C00A C00E C00H C006 -1.92(16) . . . . ?
C00A C00F C00N C006 -2.07(15) . . . . ?
C00B C004 C007 C00R 1.72(15) . . . . ?
C00C C00L C00U C00W -54.49(12) . . . . ?
C00C C00P C00V C00W 56.96(12) . . . . ?
C00D C00A C00E C00H -179.39(9) . . . . ?
C00D C00A C00F C00N -178.64(9) . . . . ?
C00D C00M C00Q C00T 0.13(16) . . . . ?
C00D C00O C00S C00T -0.12(17) . . . . ?
C00E C00A C00D C00M 142.14(11) . . . . ?
C00E C00A C00D C00O -37.49(14) . . . . ?
C00E C00A C00F C00N 0.85(15) . . . . ?
C00F C00A C00D C00M -38.39(14) . . . . ?
C00F C00A C00D C00O 141.98(11) . . . . ?
C00F C00A C00E C00H 1.12(15) . . . . ?
C00G N003 C004 C007 64.56(12) . . . . ?
C00G N003 C004 C00B -110.36(10) . . . . ?
C00G N003 C005 O002 7.59(14) . . . . ?
C00G N003 C005 C008 -165.39(8) . . . . ?
C00H C006 C00I C008 -97.77(11) . . . . ?
C00H C006 C00N C00F 1.27(15) . . . . ?
C00I C006 C00H C00E -179.47(9) . . . . ?
C00I C006 C00N C00F -178.55(9) . . . . ?
C00I C008 C009 O001 -175.07(8) . . . . ?
C00I C008 C009 C00C -51.24(11) . . . . ?
C00K C00J C00R C007 -1.49(16) . . . . ?
C00L C00C C00P C00V -54.94(11) . . . . ?
C00L C00U C00W C00V 54.91(13) . . . . ?
C00M C00D C00O C00S 0.42(16) . . . . ?
C00M C00Q C00T C00S 0.18(17) . . . . ?
C00N C006 C00H C00E 0.71(15) . . . . ?
C00N C006 C00I C008 82.04(12) . . . . ?
C00O C00D C00M C00Q -0.42(16) . . . . ?
C00O C00S C00T C00Q -0.18(17) . . . . ?
C00P C00C C00L C00U 54.08(12) . . . . ?
C00P C00V C00W C00U -56.46(13) . . . . ?
C00R C00J C00K C00B 1.42(16) . . . . ?
