#------------------------------------------------------------------------------
#$Date: 2021-03-20 04:01:36 +0200 (Sat, 20 Mar 2021) $
#$Revision: 263189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561172.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_1561172
loop_
_publ_author_name
'Shankar, Majji'
'Saha, Arijit'
'Sau, Somratan'
'Ghosh, Arghadip'
'Gandon, Vincent'
'Sahoo, Akhila Kumar'
_publ_section_title
;
 Harnessing Sulfur and Nitrogen in the Cobalt (III)-Catalyzed
 Unsymmetrical Double Annulation of Thioamides: Probing the Origin of
 Chemo- and Regioselectivity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00765C
_journal_year                    2021
_chemical_formula_moiety         'C38 H25 N1.75 O2 S'
_chemical_formula_sum            'C38 H25 N1.75 O2 S'
_chemical_formula_weight         570.16
_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             2020-11-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-11-23 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.8030(10)
_cell_angle_beta                 92.000(2)
_cell_angle_gamma                108.233(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3410(2)
_cell_length_b                   11.8743(2)
_cell_length_c                   14.2000(2)
_cell_measurement_reflns_used    9621
_cell_measurement_temperature    306.42(11)
_cell_measurement_theta_max      25.7320
_cell_measurement_theta_min      2.0520
_cell_volume                     1442.47(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      306.42(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  12.00   0.50    4.53    --   16.22 -45.00 -30.00   88
  2  ω    -23.00  20.00   0.50    4.53    --  -14.97 -94.00 -60.00   86
  3  ω     21.00  48.00   0.50    4.53    --   16.22-142.00 -86.00   54
  4  ω     10.00  48.00   0.50    4.53    --   16.22 -94.00-120.00   76
  5  ω     21.00  63.00   0.50    4.53    --   16.22-125.00-150.00   84
  6  ω     -7.00  43.00   0.50    4.53    --   16.22 -61.00-120.00  100
  7  ω    -12.00  21.00   0.50    4.53    --  -14.97 -94.00-180.00   66
  8  ω    -37.00   0.00   0.50    4.53    --   16.22 -94.00-120.00   74
  9  ω    -36.00   1.00   0.50    4.53    --   16.22 -94.00 -90.00   74
 10  ω    -53.00 -25.00   0.50    4.53    --   16.22 -61.00-120.00   56
 11  ω    -88.00   7.00   0.50    4.53    --  -14.97 -30.00-120.00  190
 12  ω    -84.00  13.00   0.50    4.53    --  -14.97 -61.00   0.00  194
 13  ω    -33.00  -8.00   0.50    4.53    --  -14.97 -94.00  30.00   50
 14  ω    -18.00  20.00   0.50    4.53    --  -14.97 -94.00  60.00   76
 15  ω     45.00  70.00   0.50    4.53    --   16.22-128.00  84.00   50
 16  ω     16.00  54.00   0.50    4.53    --   16.22-125.00  30.00   76
 17  ω     37.00  95.00   0.50    4.53    --   16.22   0.00  60.00  116
 18  ω     34.00  59.00   0.50    4.53    --   16.22  45.00  60.00   50
 19  ω     48.00  85.00   0.50    4.53    --   16.22  61.00  60.00   74
 20  ω     -2.00  25.00   0.50    4.53    --   16.22   0.00  60.00   54
 21  ω    -56.00  18.00   0.50    4.53    --   16.22 -30.00 120.00  148
 22  ω    -63.00  10.00   0.50    4.53    --  -14.97 -45.00  90.00  146
 23  ω    -45.00 -14.00   0.50    4.53    --   16.22   0.00  60.00   62
 24  ω    -41.00 -10.00   0.50    4.53    --  -14.97 125.00  60.00   62
 25  ω    -74.00 -49.00   0.50    4.53    --  -14.97 142.00 -30.00   50
 26  ω    -38.00 -11.00   0.50    4.53    --  -14.97 125.00 -90.00   54
 27  ω    -66.00 -40.00   0.50    4.53    --  -14.97 128.00 159.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0731619000
_diffrn_orient_matrix_UB_12      0.0280255000
_diffrn_orient_matrix_UB_13      0.0269760000
_diffrn_orient_matrix_UB_21      0.0330908000
_diffrn_orient_matrix_UB_22      0.0011195000
_diffrn_orient_matrix_UB_23      -0.0441177000
_diffrn_orient_matrix_UB_31      -0.0059551000
_diffrn_orient_matrix_UB_32      0.0588405000
_diffrn_orient_matrix_UB_33      0.0030749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.062
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.321
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0855
_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)+(0.1824P)²+0.4061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.3122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3836
_reflns_number_total             5991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00765c3.cif
_cod_data_source_block           aks71
_cod_database_code               1561172
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_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   0.984
_shelx_estimated_absorpt_t_min   0.952
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N2(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
3.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C)
;
_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 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.764
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
O003 O 0.1863(3) 0.5772(2) 0.20898(17) 0.0688(7) Uani 1 1 d . . . . .
O004 O 0.4340(4) 0.4297(3) 0.7324(2) 0.0815(9) Uani 1 1 d . . . . .
C005 C 0.4019(3) 0.6390(3) 0.5106(2) 0.0427(7) Uani 1 1 d . . . . .
C006 C 0.3671(4) 0.5626(3) 0.5773(2) 0.0473(7) Uani 1 1 d . . . . .
C007 C 0.3034(3) 0.6090(3) 0.4236(2) 0.0461(7) Uani 1 1 d . . . . .
C008 C 0.3349(4) 0.6905(3) 0.3606(2) 0.0487(7) Uani 1 1 d . . . . .
C009 C 0.5119(4) 0.8641(3) 0.3043(2) 0.0504(8) Uani 1 1 d . . . . .
C00A C 0.4598(4) 0.6022(3) 0.6702(2) 0.0501(8) Uani 1 1 d . . . . .
C00B C 0.2120(4) 0.6658(3) 0.2782(2) 0.0519(8) Uani 1 1 d . . . . .
C00C C 0.4669(4) 0.7863(3) 0.3732(2) 0.0502(8) Uani 1 1 d . . . . .
C00D C 0.1183(4) 0.7468(3) 0.2888(2) 0.0527(8) Uani 1 1 d . . . . .
C00E C 0.5841(4) 0.7053(3) 0.6947(2) 0.0519(8) Uani 1 1 d . . . . .
C00F C 0.4117(4) 0.5281(3) 0.7430(2) 0.0538(8) Uani 1 1 d . . . . .
C00G C 0.3343(4) 0.5738(3) 0.8247(2) 0.0564(8) Uani 1 1 d . . . . .
C00H C 0.6751(4) 0.7552(3) 0.7915(3) 0.0570(8) Uani 1 1 d . . . . .
C00I C 0.5347(4) 0.7424(3) 0.5329(3) 0.0538(8) Uani 1 1 d . . . . .
C00J C 0.1473(4) 0.4241(3) 0.4647(3) 0.0585(9) Uani 1 1 d . . . . .
C00K C 0.2400(4) 0.4564(3) 0.5504(3) 0.0558(8) Uani 1 1 d . . . . .
H00K H 0.217449 0.405496 0.592288 0.067 Uiso 1 1 calc R . . . .
C00L C 0.1766(4) 0.5013(3) 0.4025(2) 0.0539(8) Uani 1 1 d . . . . .
H00L H 0.110820 0.481125 0.345839 0.065 Uiso 1 1 calc R . . . .
C00M C 0.4968(4) 0.8117(3) 0.2059(3) 0.0635(9) Uani 1 1 d . . . . .
H00M H 0.455637 0.726824 0.181850 0.076 Uiso 1 1 calc R . . . .
C00N C 0.5740(4) 0.9911(3) 0.3398(3) 0.0659(10) Uani 1 1 d . . . . .
H00N H 0.583942 1.027475 0.406436 0.079 Uiso 1 1 calc R . . . .
C00O C 0.7239(5) 0.6824(4) 0.8402(3) 0.0723(11) Uani 1 1 d . . . . .
H00O H 0.704275 0.599570 0.810153 0.087 Uiso 1 1 calc R . . . .
C00P C -0.0130(4) 0.7094(4) 0.2226(3) 0.0711(10) Uani 1 1 d . . . . .
H00P H -0.036333 0.637014 0.173030 0.085 Uiso 1 1 calc R . . . .
C00Q C 0.2497(5) 0.6483(4) 0.8159(3) 0.0739(11) Uani 1 1 d . . . . .
H00Q H 0.245566 0.673986 0.759240 0.089 Uiso 1 1 calc R . . . .
C00R C 0.1515(4) 0.8557(3) 0.3612(3) 0.0702(10) Uani 1 1 d . . . . .
H00R H 0.237294 0.882023 0.406525 0.084 Uiso 1 1 calc R . . . .
C00S C 0.7129(5) 0.8801(4) 0.8371(3) 0.0798(12) Uani 1 1 d . . . . .
H00S H 0.685628 0.931032 0.804594 0.096 Uiso 1 1 calc R . . . .
C00T C 0.3398(5) 0.5367(4) 0.9104(3) 0.0776(12) Uani 1 1 d . . . . .
H00T H 0.395620 0.485797 0.916821 0.093 Uiso 1 1 calc R . . . .
C00U C 0.5426(5) 0.8845(4) 0.1416(3) 0.0779(12) Uani 1 1 d . . . . .
H00U H 0.530624 0.848853 0.074670 0.093 Uiso 1 1 calc R . . . .
C00V C 0.6205(5) 1.0629(4) 0.2765(4) 0.0775(12) Uani 1 1 d . . . . .
H00V H 0.661971 1.147773 0.300724 0.093 Uiso 1 1 calc R . . . .
C00W C 0.0129(5) 0.3054(4) 0.4341(3) 0.0833(13) Uani 1 1 d . . . . .
H00A H 0.032232 0.251097 0.378020 0.125 Uiso 1 1 calc GR . . . .
H00B H -0.076861 0.323469 0.418243 0.125 Uiso 1 1 calc GR . . . .
H00C H -0.001619 0.266804 0.486877 0.125 Uiso 1 1 calc GR . . . .
C00X C 0.6066(5) 1.0114(4) 0.1787(4) 0.0848(13) Uani 1 1 d . . . . .
H00X H 0.639851 1.060908 0.136695 0.102 Uiso 1 1 calc R . . . .
C00Y C 0.8009(5) 0.7328(5) 0.9326(4) 0.0923(15) Uani 1 1 d . . . . .
H00Y H 0.831638 0.683342 0.965062 0.111 Uiso 1 1 calc R . . . .
C00Z C 0.8335(6) 0.8567(6) 0.9779(4) 0.1035(18) Uani 1 1 d . . . . .
H00Z H 0.884633 0.889945 1.040771 0.124 Uiso 1 1 calc R . . . .
C010 C 0.0560(5) 0.9252(4) 0.3656(4) 0.0961(16) Uani 1 1 d . . . . .
H010 H 0.078918 0.999005 0.413561 0.115 Uiso 1 1 calc R . . . .
C011 C 0.7903(6) 0.9292(5) 0.9302(4) 0.1008(16) Uani 1 1 d . . . . .
H011 H 0.812916 1.012437 0.960181 0.121 Uiso 1 1 calc R . . . .
C012 C 0.2628(8) 0.5753(5) 0.9852(3) 0.1045(19) Uani 1 1 d . . . . .
H012 H 0.267563 0.551217 1.042606 0.125 Uiso 1 1 calc R . . . .
C013 C -0.1058(5) 0.7775(5) 0.2299(4) 0.0966(15) Uani 1 1 d . . . . .
H013 H -0.194261 0.750475 0.186855 0.116 Uiso 1 1 calc R . . . .
C014 C -0.0700(5) 0.8870(5) 0.3009(5) 0.0989(16) Uani 1 1 d . . . . .
H014 H -0.132822 0.934727 0.304416 0.119 Uiso 1 1 calc R . . . .
C015 C 0.1795(8) 0.6488(5) 0.9758(4) 0.115(2) Uani 1 1 d . . . . .
H015 H 0.127950 0.674807 1.026943 0.138 Uiso 1 1 calc R . . . .
C016 C 0.1712(7) 0.6844(5) 0.8914(4) 0.1050(18) Uani 1 1 d . . . . .
H016 H 0.112503 0.733172 0.885015 0.126 Uiso 1 1 calc R . . . .
S1 S 0.60933(17) 0.82757(12) 0.46284(10) 0.0940(5) Uani 1 1 d . . . . .
N1 N 0.6645(8) 0.8041(7) 0.6267(6) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.6289(14) 0.7755(11) 0.6234(10) 0.071(3) Uani 0.75 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C007 C005 C006 119.8(3) . . ?
C00I C005 C006 119.2(3) . . ?
C00I C005 C007 120.9(3) . . ?
C005 C006 C00A 118.8(3) . . ?
C00K C006 C005 117.9(3) . . ?
C00K C006 C00A 123.2(3) . . ?
C005 C007 C008 119.2(3) . . ?
C00L C007 C005 118.6(3) . . ?
C00L C007 C008 122.2(3) . . ?
C007 C008 C00B 116.7(3) . . ?
C00C C008 C007 122.8(3) . . ?
C00C C008 C00B 120.5(3) . . ?
C00M C009 C00C 120.6(3) . . ?
C00M C009 C00N 119.4(3) . . ?
C00N C009 C00C 120.0(3) . . ?
C006 C00A C00F 117.9(3) . . ?
C00E C00A C006 122.3(3) . . ?
C00E C00A C00F 119.7(3) . . ?
O003 C00B C008 120.1(3) . . ?
O003 C00B C00D 121.5(3) . . ?
C00D C00B C008 118.3(3) . . ?
C008 C00C C009 124.8(3) . . ?
C008 C00C S1 125.8(3) . . ?
C009 C00C S1 109.3(2) . . ?
C00P C00D C00B 117.7(3) . . ?
C00R C00D C00B 123.7(3) . . ?
C00R C00D C00P 118.6(3) . . ?
C00A C00E C00H 124.4(3) . . ?
C00A C00E N1 129.4(4) . . ?
C00A C00E N2 118.9(5) . . ?
C00H C00E N1 106.1(3) . . ?
N2 C00E C00H 116.6(5) . . ?
N2 C00E N1 10.6(6) . . ?
O004 C00F C00A 119.9(3) . . ?
O004 C00F C00G 121.0(3) . . ?
C00G C00F C00A 119.1(3) . . ?
C00Q C00G C00F 120.8(3) . . ?
C00Q C00G C00T 119.3(4) . . ?
C00T C00G C00F 119.8(4) . . ?
C00O C00H C00E 122.8(3) . . ?
C00S C00H C00E 119.0(3) . . ?
C00S C00H C00O 118.2(4) . . ?
C005 C00I S1 127.7(3) . . ?
C005 C00I N1 132.8(4) . . ?
C005 C00I N2 120.4(5) . . ?
S1 C00I N1 99.2(3) . . ?
N2 C00I S1 111.7(5) . . ?
N2 C00I N1 12.5(6) . . ?
C00K C00J C00L 119.4(3) . . ?
C00K C00J C00W 122.1(3) . . ?
C00L C00J C00W 118.4(3) . . ?
C00J C00K C006 122.6(3) . . ?
C00J C00L C007 121.4(3) . . ?
C009 C00M C00U 120.6(4) . . ?
C00V C00N C009 120.1(4) . . ?
C00Y C00O C00H 120.2(4) . . ?
C013 C00P C00D 120.7(4) . . ?
C016 C00Q C00G 119.8(4) . . ?
C00D C00R C010 119.5(4) . . ?
C011 C00S C00H 120.8(4) . . ?
C012 C00T C00G 119.9(5) . . ?
C00M C00U C00X 119.1(4) . . ?
C00X C00V C00N 120.8(4) . . ?
C00V C00X C00U 120.0(4) . . ?
C00O C00Y C00Z 120.7(4) . . ?
C011 C00Z C00Y 119.7(5) . . ?
C014 C010 C00R 120.7(4) . . ?
C00Z C011 C00S 120.4(5) . . ?
C015 C012 C00T 120.4(5) . . ?
C00P C013 C014 120.3(4) . . ?
C010 C014 C013 120.2(4) . . ?
C012 C015 C016 120.3(5) . . ?
C015 C016 C00Q 120.3(5) . . ?
C00I S1 C00C 101.68(18) . . ?
C00I N1 C00E 96.9(4) . . ?
C00I N2 C00E 119.9(7) . . ?
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
O003 C00B 1.210(4) . ?
O004 C00F 1.226(4) . ?
C005 C006 1.439(4) . ?
C005 C007 1.416(4) . ?
C005 C00I 1.407(4) . ?
C006 C00A 1.443(5) . ?
C006 C00K 1.395(5) . ?
C007 C008 1.441(4) . ?
C007 C00L 1.404(4) . ?
C008 C00B 1.518(4) . ?
C008 C00C 1.362(4) . ?
C009 C00C 1.485(4) . ?
C009 C00M 1.370(5) . ?
C009 C00N 1.391(5) . ?
C00A C00E 1.359(5) . ?
C00A C00F 1.504(4) . ?
C00B C00D 1.476(5) . ?
C00C S1 1.676(4) . ?
C00D C00P 1.402(5) . ?
C00D C00R 1.385(5) . ?
C00E C00H 1.475(5) . ?
C00E N1 1.707(7) . ?
C00E N2 1.453(13) . ?
C00F C00G 1.473(5) . ?
C00G C00Q 1.380(5) . ?
C00G C00T 1.394(5) . ?
C00H C00O 1.395(5) . ?
C00H C00S 1.394(5) . ?
C00I S1 1.607(4) . ?
C00I N1 1.627(8) . ?
C00I N2 1.430(14) . ?
C00J C00K 1.369(5) . ?
C00J C00L 1.393(5) . ?
C00J C00W 1.522(5) . ?
C00M C00U 1.391(5) . ?
C00N C00V 1.372(5) . ?
C00O C00Y 1.373(6) . ?
C00P C013 1.350(6) . ?
C00Q C016 1.379(6) . ?
C00R C010 1.386(6) . ?
C00S C011 1.382(7) . ?
C00T C012 1.372(7) . ?
C00U C00X 1.394(6) . ?
C00V C00X 1.360(6) . ?
C00Y C00Z 1.389(8) . ?
C00Z C011 1.356(8) . ?
C010 C014 1.351(7) . ?
C012 C015 1.363(9) . ?
C013 C014 1.377(7) . ?
C015 C016 1.370(8) . ?
