#------------------------------------------------------------------------------
#$Date: 2024-08-29 04:11:26 +0300 (Thu, 29 Aug 2024) $
#$Revision: 294270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/92/7249245.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_7249245
loop_
_publ_author_name
'Singh, Vishal'
'Rajput, Khushbu'
'Singh, Sundaram'
'Srivastava, Vandana'
_publ_section_title
;
 Montmorillonite K-10 catalyzed synthesis of Hantzsch dihydropyridine
 derivatives from methyl arenes via in situ generated ammonia under
 microwave irradiation in neat conditions.
;
_journal_issue                   37
_journal_name_full               'RSC advances'
_journal_page_first              27086
_journal_page_last               27091
_journal_paper_doi               10.1039/d4ra04990j
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C17 H18 N2 O6'
_chemical_formula_sum            'C17 H18 N2 O6'
_chemical_formula_weight         346.33
_chemical_melting_point          445.15
_chemical_name_common            Nifedipine
_chemical_name_systematic
'dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate'
_chemical_properties_physical    Photo-sensitive
_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_creation_date             2024-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.621(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9599(3)
_cell_length_b                   10.3802(4)
_cell_length_c                   14.7603(4)
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5780
_cell_measurement_theta_min      4.0210
_cell_volume                     1677.46(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -62.00   0.50    0.23    --  -40.58-141.00 177.00   92
  2  ω    -89.00 -14.00   0.50    0.23    --  -40.58 129.00  62.00  150
  3  ω     36.00  93.00   0.50    0.23    --   40.58-129.00 -10.00  114
  4  ω   -148.00 -70.00   0.50    0.91    --  -82.50-129.00 -10.00  156
  5  ω   -150.00 -62.00   0.50    0.91    --  -82.50-141.00 177.00  176
  6  ω     42.00 124.00   0.50    0.91    --  104.00-141.00 177.00  164
  7  ω     92.00 170.00   0.50    0.91    --  104.00 129.00  62.00  156
  8  ω     39.00 115.00   0.50    0.91    --  104.00-129.00 -10.00  152
  9  ω    -28.00  31.00   0.50    0.23    --  -40.58  21.00  60.00  118
 10  ω    -28.00  31.00   0.50    0.23    --  -40.58  21.00-180.00  118
 11  ω    -37.00  27.00   0.50    0.23    --  -40.58  32.00 150.00  128
 12  ω    -25.00  48.00   0.50    0.23    --   40.58 -43.00 -60.00  146
 13  ω     41.00 100.00   0.50    0.23    --   40.58-138.00 -60.00  118
 14  ω     42.00 102.00   0.50    0.23    --   40.58-141.00 177.00  120
 15  ω      9.00  42.00   0.50    0.23    --   40.58  91.00 157.96   66
 16  ω    -31.00  28.00   0.50    0.23    --   40.58 -21.00 120.00  118
 17  ω      8.00  42.00   0.50    0.23    --   40.58  92.00 -50.67   68
 18  ω    -47.00 -15.00   0.50    0.91    --  -82.50  42.00 -30.00   64
 19  ω    -47.00 -15.00   0.50    0.91    --  -82.50  42.00 120.00   64
 20  ω   -150.00 -69.00   0.50    0.91    --  -82.50 -33.00  60.00  162
 21  ω   -148.00 -81.00   0.50    0.91    --  -82.50-111.00  90.00  134
 22  ω     36.00  68.00   0.50    0.91    --  104.00 -59.00-120.00   64
 23  ω     82.00 172.00   0.50    0.91    --  104.00  59.00 -90.00  180
 24  ω     89.00 174.00   0.50    0.91    --  104.00  25.00  60.00  170
 25  ω     85.00 171.00   0.50    0.91    --  104.00  50.00-180.00  172
 26  ω     38.00 108.00   0.50    0.91    --  104.00-111.00 -90.00  140
 27  ω     35.00 105.00   0.50    0.91    --  104.00 -77.00   0.00  140
 28  ω     32.00 106.00   0.50    0.91    --  104.00 -93.00 120.00  148
 29  ω     36.00  68.00   0.50    0.91    --  104.00 -59.00   0.00   64
 30  ω     36.00  68.00   0.50    0.91    --  104.00 -59.00-180.00   64
 31  ω     62.00 146.00   0.50    0.91    --  104.00 178.00 150.00  168
 32  ω     38.00 108.00   0.50    0.91    --  104.00-111.00  30.00  140
 33  ω     36.00  83.00   0.50    0.91    --  104.00 -68.00  60.00   94
 34  ω    102.00 170.00   0.50    0.91    --  104.00 111.00 -90.00  136
 35  ω     89.00 174.00   0.50    0.91    --  104.00  25.00  30.00  170
 36  ω     35.00 105.00   0.50    0.91    --  104.00 -77.00  30.00  140
 37  ω     36.00  83.00   0.50    0.91    --  104.00 -68.00-120.00   94
 38  ω     38.00 108.00   0.50    0.91    --  104.00-111.00 -30.00  140
 39  ω     32.00 106.00   0.50    0.91    --  104.00 -93.00 -30.00  148
 40  ω     38.00 108.00   0.50    0.91    --  104.00-111.00  60.00  140
 41  ω     38.00 108.00   0.50    0.91    --  104.00-111.00  90.00  140
 42  ω     40.00 113.00   0.50    0.91    --  104.00-125.00  90.15  146
 43  ω    104.00 177.00   0.50    0.91    --  104.00  93.00 120.00  146
 44  ω     10.00  43.00   0.50    0.23    --   40.58  87.00  91.92   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0631565000
_diffrn_orient_matrix_UB_12      -0.1326459000
_diffrn_orient_matrix_UB_13      -0.0034576000
_diffrn_orient_matrix_UB_21      0.1246616000
_diffrn_orient_matrix_UB_22      -0.0662566000
_diffrn_orient_matrix_UB_23      0.0171512000
_diffrn_orient_matrix_UB_31      -0.0165760000
_diffrn_orient_matrix_UB_32      0.0066273000
_diffrn_orient_matrix_UB_33      0.1029811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.189
_diffrn_reflns_theta_min         4.038
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0873
_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)+(0.1808P)²+0.2637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2781
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2330
_reflns_number_total             3296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04990j2.cif
_cod_data_source_block           red1
_cod_database_code               7249245
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_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   0.843
_shelx_estimated_absorpt_t_min   0.777
_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:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C)
;
_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 2.654
_oxdiff_exptl_absorpt_empirical_full_min 0.305
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
C1 C 0.7327(3) 0.5761(3) 0.6322(2) 0.0664(8) Uani 1 1 d . . . . .
N1 N 0.6430(3) 0.5594(3) 0.69478(18) 0.0727(8) Uani 1 1 d . . . . .
H1 H 0.646973 0.605723 0.743141 0.087 Uiso 1 1 calc R U . . .
O1 O 0.4623(2) 0.2195(3) 0.53113(18) 0.0829(8) Uani 1 1 d . . . . .
C2 C 0.7360(3) 0.4953(3) 0.56124(19) 0.0605(7) Uani 1 1 d . . . . .
N2 N 0.7609(3) 0.1699(3) 0.4248(2) 0.0761(8) Uani 1 1 d . . . . .
O2 O 0.3736(2) 0.2639(3) 0.65986(18) 0.0846(8) Uani 1 1 d . . . . .
C3 C 0.6569(3) 0.3742(3) 0.55454(19) 0.0581(7) Uani 1 1 d . . . . .
H3 H 0.624828 0.363764 0.491898 0.070 Uiso 1 1 calc R U . . .
O3 O 0.8280(4) 0.4296(3) 0.4288(2) 0.1065(11) Uani 1 1 d . . . . .
C4 C 0.5504(3) 0.3838(3) 0.61753(19) 0.0612(7) Uani 1 1 d . . . . .
O4 O 0.8591(2) 0.6294(3) 0.47479(17) 0.0830(8) Uani 1 1 d . . . . .
C5 C 0.5484(3) 0.4732(4) 0.6837(2) 0.0682(8) Uani 1 1 d . . . . .
O5 O 0.8420(4) 0.1346(4) 0.3773(2) 0.1234(13) Uani 1 1 d . . . . .
C6 C 0.7369(3) 0.2564(3) 0.5814(2) 0.0598(7) Uani 1 1 d . . . . .
O6 O 0.6595(3) 0.1972(4) 0.3945(2) 0.1033(10) Uani 1 1 d . . . . .
C7 C 0.7844(3) 0.1652(3) 0.5225(2) 0.0648(8) Uani 1 1 d . . . . .
C8 C 0.8600(3) 0.0655(3) 0.5537(3) 0.0727(9) Uani 1 1 d . . . . .
H8 H 0.891081 0.007479 0.512660 0.087 Uiso 1 1 calc R U . . .
C9 C 0.8886(3) 0.0524(4) 0.6438(3) 0.0758(9) Uani 1 1 d . . . . .
H9 H 0.937587 -0.015530 0.664688 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8441(3) 0.1412(4) 0.7041(2) 0.0742(9) Uani 1 1 d . . . . .
H10 H 0.864477 0.134359 0.765803 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7697(3) 0.2393(3) 0.6723(2) 0.0652(8) Uani 1 1 d . . . . .
H11 H 0.739857 0.297210 0.714022 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4540(3) 0.2866(4) 0.6071(2) 0.0661(8) Uani 1 1 d . . . . .
C13 C 0.3735(4) 0.1214(5) 0.5144(4) 0.0965(13) Uani 1 1 d . . . . .
H13A H 0.386065 0.082148 0.456725 0.145 Uiso 1 1 calc R U . . .
H13B H 0.293250 0.158552 0.514018 0.145 Uiso 1 1 calc R U . . .
H13C H 0.381271 0.057425 0.561278 0.145 Uiso 1 1 calc R U . . .
C14 C 0.4496(4) 0.4924(5) 0.7498(3) 0.0939(12) Uani 1 1 d . . . . .
H14A H 0.450796 0.422285 0.792228 0.141 Uiso 1 1 calc R U . . .
H14B H 0.371584 0.495337 0.717505 0.141 Uiso 1 1 calc R U . . .
H14C H 0.463264 0.571954 0.781876 0.141 Uiso 1 1 calc R U . . .
C15 C 0.8181(4) 0.6842(4) 0.6573(3) 0.0867(11) Uani 1 1 d . . . . .
H15A H 0.786137 0.763355 0.632333 0.130 Uiso 1 1 calc R U . . .
H15B H 0.896625 0.667359 0.633562 0.130 Uiso 1 1 calc R U . . .
H15C H 0.826328 0.691316 0.722157 0.130 Uiso 1 1 calc R U . . .
C16 C 0.8136(3) 0.5120(3) 0.4837(2) 0.0646(8) Uani 1 1 d . . . . .
C17 C 0.9281(4) 0.6517(5) 0.3955(3) 0.0917(12) Uani 1 1 d . . . . .
H17A H 0.882106 0.622163 0.342639 0.138 Uiso 1 1 calc R U . . .
H17B H 1.004020 0.605643 0.401257 0.138 Uiso 1 1 calc R U . . .
H17C H 0.944174 0.742196 0.389858 0.138 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
N1 C1 C15 112.4(3) . . ?
C2 C1 N1 119.0(3) . . ?
C2 C1 C15 128.5(3) . . ?
C1 N1 H1 118.1 . . ?
C5 N1 C1 123.7(3) . . ?
C5 N1 H1 118.1 . . ?
C12 O1 C13 116.7(3) . . ?
C1 C2 C3 121.9(3) . . ?
C1 C2 C16 124.8(3) . . ?
C16 C2 C3 113.2(3) . . ?
O5 N2 C7 117.5(3) . . ?
O6 N2 O5 122.7(3) . . ?
O6 N2 C7 119.5(3) . . ?
C2 C3 H3 109.3 . . ?
C2 C3 C4 110.7(2) . . ?
C2 C3 C6 108.7(2) . . ?
C4 C3 H3 109.3 . . ?
C4 C3 C6 109.6(2) . . ?
C6 C3 H3 109.3 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 C12 121.0(3) . . ?
C12 C4 C3 117.3(3) . . ?
C16 O4 C17 116.3(3) . . ?
N1 C5 C14 113.5(3) . . ?
C4 C5 N1 119.8(3) . . ?
C4 C5 C14 126.7(3) . . ?
C7 C6 C3 126.8(3) . . ?
C11 C6 C3 118.0(3) . . ?
C11 C6 C7 115.2(3) . . ?
C6 C7 N2 122.5(3) . . ?
C8 C7 N2 115.4(3) . . ?
C8 C7 C6 122.0(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 118.3 . . ?
C10 C11 C6 123.3(3) . . ?
C10 C11 H11 118.3 . . ?
O1 C12 C4 111.9(3) . . ?
O2 C12 O1 121.0(3) . . ?
O2 C12 C4 127.0(3) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C2 123.0(3) . . ?
O3 C16 O4 121.9(3) . . ?
O4 C16 C2 114.9(3) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C1 N1 1.390(4) . ?
C1 C2 1.344(4) . ?
C1 C15 1.497(5) . ?
N1 H1 0.8600 . ?
N1 C5 1.374(5) . ?
O1 C12 1.327(4) . ?
O1 C13 1.422(5) . ?
C2 C3 1.528(4) . ?
C2 C16 1.467(4) . ?
N2 O5 1.214(4) . ?
N2 O6 1.212(4) . ?
N2 C7 1.454(4) . ?
O2 C12 1.225(4) . ?
C3 H3 0.9800 . ?
C3 C4 1.529(4) . ?
C3 C6 1.545(4) . ?
O3 C16 1.194(4) . ?
C4 C5 1.348(5) . ?
C4 C12 1.463(5) . ?
O4 C16 1.325(4) . ?
O4 C17 1.441(5) . ?
C5 C14 1.503(5) . ?
C6 C7 1.401(4) . ?
C6 C11 1.386(4) . ?
C7 C8 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C1 N1 C5 C4 11.5(5) . . . . ?
C1 N1 C5 C14 -167.7(3) . . . . ?
C1 C2 C3 C4 19.1(4) . . . . ?
C1 C2 C3 C6 -101.4(3) . . . . ?
C1 C2 C16 O3 168.5(4) . . . . ?
C1 C2 C16 O4 -16.7(5) . . . . ?
N1 C1 C2 C3 -9.3(5) . . . . ?
N1 C1 C2 C16 170.9(3) . . . . ?
C2 C1 N1 C5 -7.2(5) . . . . ?
C2 C3 C4 C5 -14.7(4) . . . . ?
C2 C3 C4 C12 169.2(2) . . . . ?
C2 C3 C6 C7 -103.6(3) . . . . ?
C2 C3 C6 C11 74.1(3) . . . . ?
N2 C7 C8 C9 179.6(3) . . . . ?
C3 C2 C16 O3 -11.3(5) . . . . ?
C3 C2 C16 O4 163.5(3) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C14 -179.9(4) . . . . ?
C3 C4 C12 O1 -12.9(4) . . . . ?
C3 C4 C12 O2 166.3(3) . . . . ?
C3 C6 C7 N2 -1.2(5) . . . . ?
C3 C6 C7 C8 177.2(3) . . . . ?
C3 C6 C11 C10 -177.5(3) . . . . ?
C4 C3 C6 C7 135.3(3) . . . . ?
C4 C3 C6 C11 -47.0(3) . . . . ?
C5 C4 C12 O1 171.0(3) . . . . ?
C5 C4 C12 O2 -9.7(5) . . . . ?
O5 N2 C7 C6 145.6(4) . . . . ?
O5 N2 C7 C8 -32.9(5) . . . . ?
C6 C3 C4 C5 105.2(3) . . . . ?
C6 C3 C4 C12 -70.9(3) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
O6 N2 C7 C6 -41.0(5) . . . . ?
O6 N2 C7 C8 140.5(4) . . . . ?
C7 C6 C11 C10 0.4(5) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C6 -0.9(5) . . . . ?
C11 C6 C7 N2 -178.9(3) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
C12 C4 C5 N1 176.8(3) . . . . ?
C12 C4 C5 C14 -4.0(5) . . . . ?
C13 O1 C12 O2 0.2(5) . . . . ?
C13 O1 C12 C4 179.5(3) . . . . ?
C15 C1 N1 C5 174.9(3) . . . . ?
C15 C1 C2 C3 168.2(3) . . . . ?
C15 C1 C2 C16 -11.6(6) . . . . ?
C16 C2 C3 C4 -161.1(2) . . . . ?
C16 C2 C3 C6 78.4(3) . . . . ?
C17 O4 C16 C2 -175.5(3) . . . . ?
C17 O4 C16 O3 -0.6(5) . . . . ?
