#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:47:04 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243303.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_7243303
loop_
_publ_author_name
'Han, Zhi-Peng'
'Xu, Meng-Meng'
'Zhang, Rui-Ying'
'Xu, Xiao-Ping'
'Ji, Shun-Jun'
_publ_section_title
;
 Rh(iii)-Catalyzed C(sp2)--H functionalization/cyclization cascade of
 N-carboxamide indole and iodonium reagents for access to
 indoloquinazolinone derivatives
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              6337
_journal_page_last               6340
_journal_paper_doi               10.1039/D1GC01820E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C18 H18 N2 O3'
_chemical_formula_sum            'C18 H18 N2 O3'
_chemical_formula_weight         310.34
_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_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                110.924(12)
_cell_angle_beta                 95.681(9)
_cell_angle_gamma                108.558(12)
_cell_formula_units_Z            2
_cell_length_a                   8.4879(10)
_cell_length_b                   9.8238(14)
_cell_length_c                   10.6092(11)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0660
_cell_measurement_theta_min      4.5930
_cell_volume                     760.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843   37.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega -127.00 -101.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843    0.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843   37.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -75.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.9843    0.0000  -90.0000 122

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843  -99.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   22.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843 -125.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843 -131.0000   98.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       39.9843  -99.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega  133.00  159.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  114.00  164.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega  139.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
 15 omega   54.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -82.0000  134.5010 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   99.00  149.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   69.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -138.0000  -77.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   88.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega   60.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   97.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 21 omega   37.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 22 omega   36.00  101.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 23 omega   51.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -77.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega  124.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 26 omega   61.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 27 omega   55.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -61.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 28 omega  114.00  147.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   84.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 31 omega   98.00  145.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 32 omega   68.00   94.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  128.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 34 omega   61.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   93.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 36 omega   72.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega   37.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   73.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -111.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 39 omega   84.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -82.0000  134.5010 28

#__ type_ start__ end____ width___ exp.time_
 40 omega  140.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   83.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -82.0000   56.7392 25

#__ type_ start__ end____ width___ exp.time_
 42 omega   40.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -82.0000   56.7392 26
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0149891000
_diffrn_orient_matrix_UB_12      0.0652797000
_diffrn_orient_matrix_UB_13      -0.1109131000
_diffrn_orient_matrix_UB_21      0.0550940000
_diffrn_orient_matrix_UB_22      0.1669647000
_diffrn_orient_matrix_UB_23      0.1155009000
_diffrn_orient_matrix_UB_31      0.1887818000
_diffrn_orient_matrix_UB_32      0.0286135000
_diffrn_orient_matrix_UB_33      -0.0023338000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.386
_diffrn_reflns_theta_min         4.597
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0840
_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)+(0.1557P)²+0.0545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.3080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1846
_reflns_number_total             3191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc01820e2.cif
_cod_data_source_block           g210105a
_cod_depositor_comments          'Adding full bibliography for 7243303.cif.'
_cod_original_cell_volume        760.40(18)
_cod_database_code               7243303
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O H'
_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   0.863
_shelx_estimated_absorpt_t_min   0.833
_reflns_odcompleteness_completeness 95.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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 Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00G(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00J(H00J), C00L(H00N), C00M(H00O)
2.c Idealised Me refined as rotating group:
 C00I(H00F,H00G,H00I), C00K(H00K,H00L,H00M), C00N(H00P,H00Q,H00R)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.2671(3) 0.1289(3) 0.0925(3) 0.0658(7) Uani 1 1 d . . . . .
O002 O 0.1577(3) -0.0128(3) 0.2539(3) 0.0729(8) Uani 1 1 d . . . . .
N003 N 0.3893(3) 0.1614(3) 0.4357(3) 0.0555(7) Uani 1 1 d . . . . .
N004 N 0.3602(3) 0.1879(3) 0.2279(3) 0.0571(7) Uani 1 1 d . . . . .
O005 O 0.8448(4) 0.5750(4) 0.5796(3) 0.0899(11) Uani 1 1 d . . . . .
C006 C 0.6063(4) 0.3718(4) 0.4057(4) 0.0565(8) Uani 1 1 d . . . . .
C007 C 0.5114(4) 0.3174(4) 0.2736(4) 0.0553(8) Uani 1 1 d . . . . .
C008 C 0.4940(5) 0.1901(4) 0.6508(4) 0.0591(8) Uani 1 1 d . . . . .
C009 C 0.2905(4) 0.1003(4) 0.3024(4) 0.0581(8) Uani 1 1 d . . . . .
C00A C 0.5483(4) 0.2910(4) 0.4923(4) 0.0560(8) Uani 1 1 d . . . . .
C00B C 0.7534(4) 0.4805(4) 0.2050(4) 0.0608(9) Uani 1 1 d . . . . .
C00C C 0.3541(4) 0.0993(4) 0.5346(4) 0.0581(8) Uani 1 1 d . . . . .
C00D C 0.5600(4) 0.3940(4) 0.1765(4) 0.0616(9) Uani 1 1 d . . . . .
H00A H 0.504723 0.468257 0.184881 0.074 Uiso 1 1 calc R U . . .
H00B H 0.518254 0.314058 0.081734 0.074 Uiso 1 1 calc R U . . .
C00E C 0.6132(5) 0.3083(5) 0.6222(4) 0.0620(9) Uani 1 1 d . . . . .
H00E H 0.716953 0.383940 0.681673 0.074 Uiso 1 1 calc R U . . .
C00F C 0.7637(5) 0.5147(4) 0.4592(4) 0.0635(9) Uani 1 1 d . . . . .
C00G C 0.8218(5) 0.5882(4) 0.3604(4) 0.0666(9) Uani 1 1 d . . . . .
H00C H 0.945860 0.628267 0.381205 0.080 Uiso 1 1 calc R U . . .
H00D H 0.788248 0.677771 0.378854 0.080 Uiso 1 1 calc R U . . .
C00H C 0.4926(5) 0.1512(5) 0.7651(4) 0.0694(10) Uani 1 1 d . . . . .
H00H H 0.585838 0.205885 0.841633 0.083 Uiso 1 1 calc R U . . .
C00I C 0.8412(5) 0.3616(5) 0.1629(4) 0.0693(10) Uani 1 1 d . . . . .
H00F H 0.825289 0.303481 0.219761 0.104 Uiso 1 1 calc R U . . .
H00G H 0.961411 0.417094 0.175714 0.104 Uiso 1 1 calc R U . . .
H00I H 0.791863 0.290189 0.067023 0.104 Uiso 1 1 calc R U . . .
C00J C 0.2124(5) -0.0216(5) 0.5321(4) 0.0676(10) Uani 1 1 d . . . . .
H00J H 0.119682 -0.077864 0.455138 0.081 Uiso 1 1 calc R U . . .
C00K C 0.1370(5) 0.1922(5) 0.0877(5) 0.0754(11) Uani 1 1 d . . . . .
H00K H 0.076142 0.153612 -0.007067 0.113 Uiso 1 1 calc R U . . .
H00L H 0.189129 0.305136 0.126407 0.113 Uiso 1 1 calc R U . . .
H00M H 0.058625 0.160211 0.140517 0.113 Uiso 1 1 calc R U . . .
C00L C 0.2136(6) -0.0554(5) 0.6470(5) 0.0774(11) Uani 1 1 d . . . . .
H00N H 0.120729 -0.137252 0.646990 0.093 Uiso 1 1 calc R U . . .
C00M C 0.3510(6) 0.0301(5) 0.7636(4) 0.0763(11) Uani 1 1 d . . . . .
H00O H 0.347833 0.006117 0.840772 0.092 Uiso 1 1 calc R U . . .
C00N C 0.7897(6) 0.5802(6) 0.1210(5) 0.0801(12) Uani 1 1 d . . . . .
H00P H 0.742313 0.513417 0.023872 0.120 Uiso 1 1 calc R U . . .
H00Q H 0.911184 0.632800 0.137232 0.120 Uiso 1 1 calc R U . . .
H00R H 0.738561 0.657086 0.149204 0.120 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
N004 O001 C00K 110.2(3) . . ?
C009 N003 C00A 125.6(3) . . ?
C009 N003 C00C 125.6(3) . . ?
C00C N003 C00A 108.7(3) . . ?
O001 N004 C009 114.1(3) . . ?
C007 N004 O001 118.8(3) . . ?
C007 N004 C009 127.0(3) . . ?
C007 C006 C00A 119.5(3) . . ?
C007 C006 C00F 119.6(3) . . ?
C00A C006 C00F 120.9(3) . . ?
N004 C007 C00D 117.8(3) . . ?
C006 C007 N004 118.6(3) . . ?
C006 C007 C00D 123.5(3) . . ?
C00C C008 C00E 108.5(3) . . ?
C00H C008 C00C 118.2(4) . . ?
C00H C008 C00E 133.3(4) . . ?
O002 C009 N003 125.1(3) . . ?
O002 C009 N004 122.7(3) . . ?
N003 C009 N004 112.1(3) . . ?
N003 C00A C006 116.9(3) . . ?
C00E C00A N003 108.5(3) . . ?
C00E C00A C006 134.6(3) . . ?
C00D C00B C00G 108.4(3) . . ?
C00D C00B C00I 110.3(3) . . ?
C00G C00B C00I 110.2(3) . . ?
C00N C00B C00D 109.4(3) . . ?
C00N C00B C00G 109.4(3) . . ?
C00N C00B C00I 109.1(3) . . ?
N003 C00C C008 106.4(3) . . ?
C00J C00C N003 130.9(3) . . ?
C00J C00C C008 122.6(3) . . ?
C007 C00D C00B 112.8(3) . . ?
C007 C00D H00A 109.0 . . ?
C007 C00D H00B 109.0 . . ?
C00B C00D H00A 109.0 . . ?
C00B C00D H00B 109.0 . . ?
H00A C00D H00B 107.8 . . ?
C008 C00E H00E 126.0 . . ?
C00A C00E C008 107.9(3) . . ?
C00A C00E H00E 126.0 . . ?
O005 C00F C006 121.9(3) . . ?
O005 C00F C00G 120.1(3) . . ?
C006 C00F C00G 117.9(3) . . ?
C00B C00G H00C 108.2 . . ?
C00B C00G H00D 108.2 . . ?
C00F C00G C00B 116.4(3) . . ?
C00F C00G H00C 108.2 . . ?
C00F C00G H00D 108.2 . . ?
H00C C00G H00D 107.4 . . ?
C008 C00H H00H 120.2 . . ?
C00M C00H C008 119.5(4) . . ?
C00M C00H H00H 120.2 . . ?
C00B C00I H00F 109.5 . . ?
C00B C00I H00G 109.5 . . ?
C00B C00I H00I 109.5 . . ?
H00F C00I H00G 109.5 . . ?
H00F C00I H00I 109.5 . . ?
H00G C00I H00I 109.5 . . ?
C00C C00J H00J 121.1 . . ?
C00L C00J C00C 117.7(4) . . ?
C00L C00J H00J 121.1 . . ?
O001 C00K H00K 109.5 . . ?
O001 C00K H00L 109.5 . . ?
O001 C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00J C00L H00N 119.2 . . ?
C00J C00L C00M 121.5(4) . . ?
C00M C00L H00N 119.2 . . ?
C00H C00M C00L 120.3(4) . . ?
C00H C00M H00O 119.9 . . ?
C00L C00M H00O 119.9 . . ?
C00B C00N H00P 109.5 . . ?
C00B C00N H00Q 109.5 . . ?
C00B C00N H00R 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
H00P C00N H00R 109.5 . . ?
H00Q C00N H00R 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
O001 N004 1.383(3) . ?
O001 C00K 1.434(5) . ?
O002 C009 1.204(4) . ?
N003 C009 1.380(4) . ?
N003 C00A 1.415(4) . ?
N003 C00C 1.402(4) . ?
N004 C007 1.378(4) . ?
N004 C009 1.403(4) . ?
O005 C00F 1.217(4) . ?
C006 C007 1.367(5) . ?
C006 C00A 1.441(5) . ?
C006 C00F 1.472(4) . ?
C007 C00D 1.496(5) . ?
C008 C00C 1.405(5) . ?
C008 C00E 1.424(5) . ?
C008 C00H 1.395(5) . ?
C00A C00E 1.361(5) . ?
C00B C00D 1.529(5) . ?
C00B C00G 1.533(5) . ?
C00B C00I 1.539(6) . ?
C00B C00N 1.527(5) . ?
C00C C00J 1.385(5) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00E H00E 0.9300 . ?
C00F C00G 1.509(5) . ?
C00G H00C 0.9700 . ?
C00G H00D 0.9700 . ?
C00H H00H 0.9300 . ?
C00H C00M 1.391(6) . ?
C00I H00F 0.9600 . ?
C00I H00G 0.9600 . ?
C00I H00I 0.9600 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.373(5) . ?
C00K H00K 0.9600 . ?
C00K H00L 0.9600 . ?
C00K H00M 0.9600 . ?
C00L H00N 0.9300 . ?
C00L C00M 1.395(6) . ?
C00M H00O 0.9300 . ?
C00N H00P 0.9600 . ?
C00N H00Q 0.9600 . ?
C00N H00R 0.9600 . ?
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 N004 C007 C006 -177.6(3) . . . . ?
O001 N004 C007 C00D 4.2(5) . . . . ?
O001 N004 C009 O002 -2.7(5) . . . . ?
O001 N004 C009 N003 178.7(3) . . . . ?
N003 C00A C00E C008 -0.8(4) . . . . ?
N003 C00C C00J C00L -179.3(4) . . . . ?
N004 C007 C00D C00B -153.7(3) . . . . ?
O005 C00F C00G C00B 160.0(4) . . . . ?
C006 C007 C00D C00B 28.2(5) . . . . ?
C006 C00A C00E C008 -179.9(4) . . . . ?
C006 C00F C00G C00B -21.2(5) . . . . ?
C007 N004 C009 O002 -179.3(4) . . . . ?
C007 N004 C009 N003 2.1(5) . . . . ?
C007 C006 C00A N003 -2.7(5) . . . . ?
C007 C006 C00A C00E 176.4(4) . . . . ?
C007 C006 C00F O005 173.8(4) . . . . ?
C007 C006 C00F C00G -5.0(6) . . . . ?
C008 C00C C00J C00L -2.1(6) . . . . ?
C008 C00H C00M C00L 2.2(7) . . . . ?
C009 N003 C00A C006 4.1(5) . . . . ?
C009 N003 C00A C00E -175.2(3) . . . . ?
C009 N003 C00C C008 175.3(3) . . . . ?
C009 N003 C00C C00J -7.2(6) . . . . ?
C009 N004 C007 C006 -1.1(6) . . . . ?
C009 N004 C007 C00D -179.3(3) . . . . ?
C00A N003 C009 O002 177.8(4) . . . . ?
C00A N003 C009 N004 -3.7(5) . . . . ?
C00A N003 C00C C008 -1.0(4) . . . . ?
C00A N003 C00C C00J 176.5(4) . . . . ?
C00A C006 C007 N004 1.3(5) . . . . ?
C00A C006 C007 C00D 179.4(3) . . . . ?
C00A C006 C00F O005 -4.4(6) . . . . ?
C00A C006 C00F C00G 176.8(3) . . . . ?
C00C N003 C009 O002 2.0(6) . . . . ?
C00C N003 C009 N004 -179.4(3) . . . . ?
C00C N003 C00A C006 -179.5(3) . . . . ?
C00C N003 C00A C00E 1.1(4) . . . . ?
C00C C008 C00E C00A 0.2(4) . . . . ?
C00C C008 C00H C00M -3.1(6) . . . . ?
C00C C00J C00L C00M 1.1(7) . . . . ?
C00D C00B C00G C00F 47.9(4) . . . . ?
C00E C008 C00C N003 0.5(4) . . . . ?
C00E C008 C00C C00J -177.2(4) . . . . ?
C00E C008 C00H C00M 177.4(4) . . . . ?
C00F C006 C007 N004 -176.9(3) . . . . ?
C00F C006 C007 C00D 1.2(6) . . . . ?
C00F C006 C00A N003 175.5(3) . . . . ?
C00F C006 C00A C00E -5.4(7) . . . . ?
C00G C00B C00D C007 -50.1(4) . . . . ?
C00H C008 C00C N003 -179.1(3) . . . . ?
C00H C008 C00C C00J 3.2(6) . . . . ?
C00H C008 C00E C00A 179.7(4) . . . . ?
C00I C00B C00D C007 70.6(4) . . . . ?
C00I C00B C00G C00F -72.9(4) . . . . ?
C00J C00L C00M C00H -1.1(7) . . . . ?
C00K O001 N004 C007 -95.4(4) . . . . ?
C00K O001 N004 C009 87.7(4) . . . . ?
C00N C00B C00D C007 -169.4(3) . . . . ?
C00N C00B C00G C00F 167.1(3) . . . . ?
