#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:44:15 +0300 (Thu, 06 Aug 2020) $
#$Revision: 255097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/75/7157540.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_7157540
loop_
_publ_author_name
'Nguyen, Tuan K.'
'Titov, Gleb D.'
'Khoroshilova, Olesya V.'
'Kinzhalov, Mikhail A.'
'Rostovskii, Nikolai V.'
_publ_section_title
;
 Light-induced one-pot synthesis of pyrimidine derivatives from vinyl
 azides.
;
_journal_issue                   26
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4971
_journal_page_last               4982
_journal_paper_doi               10.1039/d0ob00693a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C30 H24 Cl3 N3 O6'
_chemical_formula_sum            'C30 H24 Cl3 N3 O6'
_chemical_formula_weight         628.87
_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
_audit_creation_date             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.624(8)
_cell_angle_beta                 113.849(7)
_cell_angle_gamma                110.012(8)
_cell_formula_units_Z            2
_cell_length_a                   10.9534(8)
_cell_length_b                   12.5947(13)
_cell_length_c                   13.2276(10)
_cell_measurement_reflns_used    4284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5020
_cell_measurement_theta_min      4.4040
_cell_volume                     1453.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  36.00   1.00    1.00    --  -40.25  38.00  60.00   85
  2  ω     20.00 114.00   1.00    1.00    --   40.25  38.00 150.00   94
  3  ω    101.00 178.00   1.00    2.00    --  113.00 112.00  90.00   77
  4  ω    124.00 163.00   1.00    2.00    --  113.00 112.00  60.00   39
  5  ω    102.00 171.00   1.00    2.00    --  113.00 112.00 150.00   69
  6  ω    101.00 144.00   1.00    2.00    --  113.00  45.00  30.00   43
  7  ω     88.00 162.00   1.00    2.00    --  113.00  45.00 -90.00   74
  8  ω     89.00 160.00   1.00    2.00    --  113.00  77.00-150.00   71
  9  ω     82.00 169.00   1.00    2.00    --  113.00  77.00 -30.00   87
 10  ω     87.00 112.00   1.00    2.00    --  113.00 -77.00-180.00   25
 11  ω     78.00 115.00   1.00    2.00    --  113.00-112.00-180.00   37
 12  ω     53.00 114.00   1.00    2.00    --  113.00-112.00 -60.00   61
 13  ω     59.00 114.00   1.00    2.00    --  113.00-112.00  30.00   55
 14  ω    115.00 140.00   1.00    2.00    --  113.00 -77.00 120.00   25
 15  ω     57.00 113.00   1.00    2.00    --  113.00-112.00 120.00   56
 16  ω     46.00 137.00   1.00    2.00    --  113.00 -30.00  30.00   91
 17  ω     67.00  99.00   1.00    1.00    --   40.25-129.00 -99.00   32
 18  ω     35.00  86.00   1.00    2.00    --  113.00 -77.00-180.00   51
 19  ω     -5.00  70.00   1.00    1.00    --   40.25 -77.00-180.00   75
 20  ω     42.00  91.00   1.00    2.00    --  113.00-112.00  90.00   49
 21  ω     42.00  97.00   1.00    2.00    --  113.00 -77.00 120.00   55
 22  ω   -114.00 -15.00   1.00    1.00    --  -40.25 -57.00 -90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10997
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.415
_diffrn_reflns_theta_min         3.942
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.437
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0630
_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)+(0.0829P)²+2.6003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4696
_reflns_number_total             5941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00693a2.cif
_cod_data_source_block           9841-11478_htk145
_cod_depositor_comments
'Adding full bibliography for 7157540--7157542.cif.'
_cod_original_cell_volume        1453.4(2)
_cod_database_code               7157540
_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   0.590
_shelx_estimated_absorpt_t_min   0.403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C14(H14), C31(H31), C10(H10), C30(H30), C20(H20), C17(H17),
 C27(H27), C13(H13), C28(H28), C11(H11), C19(H19)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_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
;
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
Cl1 Cl 0.36525(9) 1.02087(7) 0.65977(8) 0.0307(2) Uani 1 1 d . . . . .
Cl3 Cl 1.18463(9) 0.85811(9) 1.23027(8) 0.0406(3) Uani 1 1 d . . . . .
Cl2 Cl -0.23696(14) -0.04405(10) 0.06795(9) 0.0573(4) Uani 1 1 d . . . . .
O6 O -0.0250(2) 0.4141(2) 0.7055(2) 0.0251(5) Uani 1 1 d . . . . .
O2 O 0.4242(2) 0.2292(2) 0.5570(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.4348(3) 0.3605(2) 0.4625(2) 0.0283(5) Uani 1 1 d . . . . .
O5 O 0.1653(3) 0.6049(2) 0.7941(2) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.6260(3) 0.3604(2) 0.8390(2) 0.0311(6) Uani 1 1 d . . . . .
O3 O 0.4170(3) 0.3220(3) 0.8501(2) 0.0356(6) Uani 1 1 d . . . . .
N2 N 0.3175(3) 0.4703(2) 0.5724(2) 0.0188(5) Uani 1 1 d . . . . .
H2 H 0.2990 0.4841 0.5062 0.023 Uiso 1 1 calc R . . . .
N3 N 0.4488(3) 0.5449(2) 0.7865(2) 0.0190(5) Uani 1 1 d . . . . .
N1 N 0.1290(3) 0.3329(2) 0.6342(2) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.4734(3) 0.4427(3) 0.7412(3) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.3521(3) 0.3761(3) 0.6054(3) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.0925(3) 0.1981(3) 0.4547(3) 0.0207(6) Uani 1 1 d . . . . .
C9 C 0.3329(3) 0.6594(3) 0.6778(3) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.2037(3) 0.2781(3) 0.5862(3) 0.0195(6) Uani 1 1 d . . . . .
H4 H 0.2290 0.2246 0.6294 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4081(3) 0.3225(3) 0.5328(3) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.1821(3) 0.4478(3) 0.6753(3) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.1084(3) 0.4997(3) 0.7317(3) 0.0216(6) Uani 1 1 d . . . . .
C16 C 0.0215(3) 0.2439(3) 0.3742(3) 0.0220(6) Uani 1 1 d . . . . .
H16 H 0.0426 0.3268 0.4015 0.026 Uiso 1 1 calc R . . . .
C14 C 0.2327(3) 0.6648(3) 0.5755(3) 0.0213(6) Uani 1 1 d . . . . .
H14 H 0.1572 0.5914 0.5087 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3213(3) 0.5363(3) 0.6775(3) 0.0196(6) Uani 1 1 d . . . . .
C31 C 0.7469(3) 0.6386(3) 1.0001(3) 0.0220(6) Uani 1 1 d . . . . .
H31 H 0.6604 0.5918 1.0029 0.026 Uiso 1 1 calc R . . . .
C25 C 0.5866(3) 0.5716(3) 0.7772(3) 0.0195(6) Uani 1 1 d . . . . .
H25 H 0.5847 0.5970 0.7095 0.023 Uiso 1 1 calc R . . . .
C26 C 0.7330(3) 0.6400(3) 0.8910(3) 0.0216(6) Uani 1 1 d . . . . .
C12 C 0.3522(3) 0.8806(3) 0.6668(3) 0.0242(7) Uani 1 1 d . . . . .
C10 C 0.4437(4) 0.7669(3) 0.7752(3) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.5128 0.7639 0.8456 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8853(4) 0.7044(3) 1.1044(3) 0.0258(7) Uani 1 1 d . . . . .
H30 H 0.8945 0.7023 1.1784 0.031 Uiso 1 1 calc R . . . .
C20 C 0.0618(3) 0.0767(3) 0.4138(3) 0.0255(7) Uani 1 1 d . . . . .
H20 H 0.1107 0.0449 0.4679 0.031 Uiso 1 1 calc R . . . .
C17 C -0.0797(3) 0.1702(3) 0.2546(3) 0.0257(7) Uani 1 1 d . . . . .
H17 H -0.1276 0.2018 0.1998 0.031 Uiso 1 1 calc R . . . .
C27 C 0.8600(3) 0.7122(3) 0.8886(3) 0.0259(7) Uani 1 1 d . . . . .
H27 H 0.8511 0.7159 0.8150 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5012(4) 0.3680(3) 0.8158(3) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.2408(3) 0.7755(3) 0.5691(3) 0.0211(6) Uani 1 1 d . . . . .
H13 H 0.1714 0.7788 0.4992 0.025 Uiso 1 1 calc R . . . .
C28 C 0.9991(4) 0.7785(3) 0.9925(3) 0.0297(7) Uani 1 1 d . . . . .
H28 H 1.0857 0.8268 0.9903 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4537(4) 0.8781(3) 0.7701(3) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.5292 0.9516 0.8366 0.034 Uiso 1 1 calc R . . . .
C29 C 1.0104(4) 0.7736(3) 1.0991(3) 0.0295(7) Uani 1 1 d . . . . .
C19 C -0.0399(4) 0.0016(3) 0.2944(3) 0.0331(8) Uani 1 1 d . . . . .
H19 H -0.0613 -0.0814 0.2666 0.040 Uiso 1 1 calc R . . . .
C18 C -0.1090(4) 0.0494(3) 0.2172(3) 0.0320(8) Uani 1 1 d . . . . .
C8 C -0.1008(4) 0.4569(4) 0.7586(4) 0.0348(8) Uani 1 1 d . . . . .
H8A H -0.1203 0.5193 0.7305 0.052 Uiso 1 1 calc GR . . . .
H8B H -0.0368 0.4918 0.8456 0.052 Uiso 1 1 calc GR . . . .
H8C H -0.1965 0.3883 0.7354 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.4728(4) 0.1666(3) 0.4897(4) 0.0341(8) Uani 1 1 d . . . . .
H22A H 0.3984 0.1333 0.4044 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.4823 0.1001 0.5150 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.5705 0.2243 0.5042 0.051 Uiso 1 1 calc GR . . . .
C24 C 0.6627(6) 0.2982(5) 0.9213(4) 0.0516(12) Uani 1 1 d . . . . .
H24A H 0.5918 0.2109 0.8806 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.6554 0.3322 0.9903 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.7655 0.3097 0.9483 0.077 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'
Cl Cl 0.3639 0.7018 '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
C7 O6 C8 115.1(3) . . ?
C21 O2 C22 116.1(3) . . ?
C23 O4 C24 112.9(3) . . ?
C3 N2 H2 129.0 . . ?
C3 N2 C2 101.9(2) . . ?
C2 N2 H2 129.0 . . ?
C5 N3 C2 103.4(2) . . ?
C5 N3 C25 60.88(19) . . ?
C25 N3 C2 112.4(2) . . ?
C1 N1 C4 119.6(3) . . ?
N3 C5 C3 106.3(2) . . ?
N3 C5 C25 60.15(19) . . ?
N3 C5 C23 117.5(3) . . ?
C25 C5 C3 115.3(3) . . ?
C23 C5 C3 119.0(3) . . ?
C23 C5 C25 122.6(3) . . ?
N2 C3 C5 103.7(2) . . ?
N2 C3 C4 105.7(2) . . ?
N2 C3 C21 112.4(3) . . ?
C4 C3 C5 110.7(2) . . ?
C21 C3 C5 112.5(2) . . ?
C21 C3 C4 111.4(2) . . ?
C16 C15 C4 121.4(3) . . ?
C16 C15 C20 119.1(3) . . ?
C20 C15 C4 119.5(3) . . ?
C14 C9 C2 118.5(3) . . ?
C14 C9 C10 119.4(3) . . ?
C10 C9 C2 122.1(3) . . ?
N1 C4 C3 112.1(2) . . ?
N1 C4 C15 108.6(2) . . ?
N1 C4 H4 108.1 . . ?
C3 C4 H4 108.1 . . ?
C15 C4 C3 111.8(3) . . ?
C15 C4 H4 108.1 . . ?
O2 C21 C3 110.6(3) . . ?
O1 C21 O2 125.1(3) . . ?
O1 C21 C3 124.3(3) . . ?
N1 C1 C7 117.5(3) . . ?
N1 C1 C2 123.6(2) . . ?
C7 C1 C2 118.8(3) . . ?
O6 C7 C1 112.1(3) . . ?
O5 C7 O6 124.5(3) . . ?
O5 C7 C1 123.4(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
N2 C2 N3 108.5(2) . . ?
N2 C2 C9 110.5(3) . . ?
N2 C2 C1 104.7(2) . . ?
N3 C2 C9 112.9(2) . . ?
N3 C2 C1 102.6(2) . . ?
C9 C2 C1 117.0(2) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C26 120.8(3) . . ?
N3 C25 C5 58.97(18) . . ?
N3 C25 H25 115.0 . . ?
C5 C25 H25 115.0 . . ?
C26 C25 N3 116.4(3) . . ?
C26 C25 C5 124.4(3) . . ?
C26 C25 H25 115.0 . . ?
C31 C26 C25 122.6(3) . . ?
C31 C26 C27 118.9(3) . . ?
C27 C26 C25 118.4(3) . . ?
C13 C12 Cl1 118.9(3) . . ?
C13 C12 C11 121.9(3) . . ?
C11 C12 Cl1 119.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C31 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
O4 C23 C5 112.3(3) . . ?
O3 C23 O4 125.3(3) . . ?
O3 C23 C5 122.4(3) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.9 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.5 . . ?
C30 C29 Cl3 119.2(3) . . ?
C28 C29 Cl3 119.4(3) . . ?
C28 C29 C30 121.4(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C17 C18 Cl2 118.8(3) . . ?
C19 C18 Cl2 119.2(3) . . ?
C19 C18 C17 122.0(3) . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
O6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cl1 C12 1.746(3) . ?
Cl3 C29 1.743(4) . ?
Cl2 C18 1.739(3) . ?
O6 C7 1.338(4) . ?
O6 C8 1.453(3) . ?
O2 C21 1.323(4) . ?
O2 C22 1.452(4) . ?
O1 C21 1.211(4) . ?
O5 C7 1.201(4) . ?
O4 C23 1.316(4) . ?
O4 C24 1.462(5) . ?
O3 C23 1.209(5) . ?
N2 H2 0.8800 . ?
N2 C3 1.452(4) . ?
N2 C2 1.459(4) . ?
N3 C5 1.474(4) . ?
N3 C2 1.500(4) . ?
N3 C25 1.492(4) . ?
N1 C4 1.481(3) . ?
N1 C1 1.268(4) . ?
C5 C3 1.564(4) . ?
C5 C25 1.503(4) . ?
C5 C23 1.499(5) . ?
C3 C4 1.552(4) . ?
C3 C21 1.509(4) . ?
C15 C4 1.524(4) . ?
C15 C16 1.391(5) . ?
C15 C20 1.393(5) . ?
C9 C14 1.387(4) . ?
C9 C2 1.510(4) . ?
C9 C10 1.391(5) . ?
C4 H4 1.0000 . ?
C1 C7 1.518(4) . ?
C1 C2 1.535(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.393(5) . ?
C31 C30 1.384(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.484(4) . ?
C26 C27 1.394(5) . ?
C12 C13 1.379(5) . ?
C12 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C13 H13 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.380(5) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.376(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
