#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:20:11 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240561.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_7240561
loop_
_publ_author_name
'Bakthadoss, Manickam'
'Surendar, Manickam'
_publ_section_title
;
 Cascade annulation reaction (CAR): highly diastereoselective synthesis of
 pyranopyrazole scaffolds
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              19003
_journal_page_last               19007
_journal_paper_doi               10.1039/D0RA03400B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C25 H22 N2 O3'
_chemical_formula_sum            'C25 H22 N2 O3'
_chemical_formula_weight         398.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.498(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2883(4)
_cell_length_b                   9.8313(4)
_cell_length_c                   18.7276(7)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1062
_cell_measurement_theta_min      3.9153
_cell_volume                     2036.65(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -64.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -37.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -94.00  -45.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  178.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00    2.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   17.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -99.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00   55.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741    0.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -87.00    7.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -37.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -80.00  -54.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00    1.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741  -57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   42.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741   73.0000   -6.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega  -82.00  -56.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -      -17.5741    0.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   15.00   49.00   1.0000   10.5300
omega____ theta____ kappa____ phi______ frames
    -       19.3710  -77.0000   90.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0620127000
_diffrn_orient_matrix_UB_12      -0.0176198000
_diffrn_orient_matrix_UB_13      0.0101764000
_diffrn_orient_matrix_UB_21      -0.0064626000
_diffrn_orient_matrix_UB_22      -0.0453764000
_diffrn_orient_matrix_UB_23      -0.0299709000
_diffrn_orient_matrix_UB_31      0.0149881000
_diffrn_orient_matrix_UB_32      0.0532575000
_diffrn_orient_matrix_UB_33      -0.0221666000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15572
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         3.923
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0497
_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)+(0.0560P)²+0.3832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3259
_reflns_number_total             4848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra03400b2.cif
_cod_data_source_block           mb-msp-aa-ss
_cod_depositor_comments
'Adding full bibliography for 7240561--7240562.cif.'
_cod_original_cell_volume        2036.66(14)
_cod_database_code               7240561
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H22 N2 O3'
_chemical_oxdiff_usercomment     'COLOURLESS BLOCK, 298K, 0.7 0.52 0.42'
_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.
;
_reflns_odcompleteness_completeness 99.41
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 0.48555(9) 0.64287(12) 0.13854(6) 0.0470(3) Uani 1 1 d . . . . .
O2 O 0.24076(11) 0.78084(11) 0.22974(7) 0.0526(3) Uani 1 1 d . . . . .
O3 O 0.33207(11) 0.54868(11) 0.28675(5) 0.0459(3) Uani 1 1 d . . . . .
H3 H 0.314555 0.468962 0.292307 0.069 Uiso 1 1 calc R U . . .
C4 C 0.34223(13) 0.57007(14) 0.21353(7) 0.0369(3) Uani 1 1 d . . . . .
H4 H 0.329812 0.483468 0.187182 0.044 Uiso 1 1 calc R U . . .
N5 N 0.39514(13) 0.75764(14) 0.03065(7) 0.0493(3) Uani 1 1 d . . . . .
C6 C 0.47039(13) 0.62215(15) 0.21319(8) 0.0397(3) Uani 1 1 d . . . . .
H6 H 0.483215 0.708564 0.239692 0.048 Uiso 1 1 calc R U . . .
C7 C 0.24230(13) 0.67185(15) 0.17844(8) 0.0397(3) Uani 1 1 d . . . . .
C8 C 0.56613(13) 0.52233(15) 0.24705(8) 0.0407(3) Uani 1 1 d . . . . .
N9 N 0.28572(14) 0.81904(16) 0.00137(8) 0.0564(4) Uani 1 1 d . . . . .
C10 C 0.12099(14) 0.59671(16) 0.16267(9) 0.0443(4) Uani 1 1 d . . . . .
C11 C 0.59946(15) 0.41635(17) 0.20636(9) 0.0499(4) Uani 1 1 d . . . . .
H11 H 0.563976 0.408064 0.157292 0.060 Uiso 1 1 calc R U . . .
C12 C 0.38983(14) 0.70519(15) 0.09707(8) 0.0416(3) Uani 1 1 d . . . . .
C13 C 0.27825(14) 0.72763(15) 0.11172(8) 0.0425(4) Uani 1 1 d . . . . .
C14 C 0.21683(16) 0.80079(17) 0.05026(9) 0.0505(4) Uani 1 1 d . . . . .
C15 C 0.49448(16) 0.76699(17) -0.00527(8) 0.0495(4) Uani 1 1 d . . . . .
C16 C 0.61965(16) 0.53239(19) 0.32016(9) 0.0531(4) Uani 1 1 d . . . . .
H16 H 0.598843 0.603685 0.347892 0.064 Uiso 1 1 calc R U . . .
C17 C 0.70371(17) 0.4372(2) 0.35210(11) 0.0663(5) Uani 1 1 d . . . . .
H17 H 0.737746 0.443698 0.401473 0.080 Uiso 1 1 calc R U . . .
C18 C 0.68533(16) 0.3229(2) 0.23853(12) 0.0635(5) Uani 1 1 d . . . . .
H18 H 0.708173 0.252644 0.210861 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4951(2) 0.8665(2) -0.05749(10) 0.0665(5) Uani 1 1 d . . . . .
H19 H 0.428908 0.923867 -0.070843 0.080 Uiso 1 1 calc R U . . .
C20 C 0.59223(19) 0.6806(2) 0.01248(10) 0.0650(5) Uani 1 1 d . . . . .
H20 H 0.591670 0.610685 0.045859 0.078 Uiso 1 1 calc R U . . .
C21 C 0.03676(19) 0.6096(2) 0.20562(12) 0.0686(6) Uani 1 1 d . . . . .
H21 H 0.049686 0.670959 0.244187 0.082 Uiso 1 1 calc R U . . .
C22 C 0.73724(16) 0.3336(2) 0.31165(13) 0.0698(6) Uani 1 1 d . . . . .
H22 H 0.794761 0.270521 0.333264 0.084 Uiso 1 1 calc R U . . .
C23 C 0.09323(18) 0.8612(2) 0.03847(11) 0.0723(6) Uani 1 1 d . . . . .
H23A H 0.092570 0.935088 0.071918 0.108 Uiso 1 1 calc R U . . .
H23B H 0.036395 0.793075 0.046503 0.108 Uiso 1 1 calc R U . . .
H23C H 0.071184 0.894403 -0.010599 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5945(3) 0.8804(2) -0.08977(12) 0.0798(7) Uani 1 1 d . . . . .
H24 H 0.594619 0.947386 -0.124808 0.096 Uiso 1 1 calc R U . . .
C25 C -0.09023(19) 0.4424(2) 0.13615(14) 0.0770(6) Uani 1 1 d . . . . .
H25 H -0.160760 0.390883 0.127312 0.092 Uiso 1 1 calc R U . . .
C26 C 0.09684(19) 0.5058(3) 0.10665(12) 0.0833(7) Uani 1 1 d . . . . .
H26 H 0.152460 0.494896 0.076534 0.100 Uiso 1 1 calc R U . . .
C27 C 0.6921(2) 0.7974(3) -0.07098(12) 0.0848(7) Uani 1 1 d . . . . .
H27 H 0.758732 0.807657 -0.092736 0.102 Uiso 1 1 calc R U . . .
C28 C -0.0079(2) 0.4294(3) 0.09341(14) 0.1005(9) Uani 1 1 d . . . . .
H28 H -0.021821 0.368525 0.054646 0.121 Uiso 1 1 calc R U . . .
C29 C 0.6910(2) 0.6989(3) -0.01981(11) 0.0832(7) Uani 1 1 d . . . . .
H29 H 0.758128 0.642923 -0.006363 0.100 Uiso 1 1 calc R U . . .
C30 C -0.0682(2) 0.5314(3) 0.19193(15) 0.0855(7) Uani 1 1 d . . . . .
H30 H -0.124277 0.540784 0.221892 0.103 Uiso 1 1 calc R U . . .
H2 H 0.249(2) 0.743(3) 0.2728(13) 0.094(8) Uiso 1 1 d . . . . .
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'
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
C12 O1 C6 112.53(11) . . ?
C7 O2 H2 106.3(16) . . ?
C4 O3 H3 109.5 . . ?
O3 C4 H4 109.1 . . ?
O3 C4 C6 108.18(11) . . ?
O3 C4 C7 108.28(11) . . ?
C6 C4 H4 109.1 . . ?
C6 C4 C7 112.89(12) . . ?
C7 C4 H4 109.1 . . ?
N9 N5 C15 120.65(13) . . ?
C12 N5 N9 109.20(13) . . ?
C12 N5 C15 129.86(14) . . ?
O1 C6 C4 109.97(11) . . ?
O1 C6 H6 109.3 . . ?
O1 C6 C8 106.50(12) . . ?
C4 C6 H6 109.3 . . ?
C8 C6 C4 112.29(12) . . ?
C8 C6 H6 109.3 . . ?
O2 C7 C4 107.54(11) . . ?
O2 C7 C10 110.97(12) . . ?
O2 C7 C13 109.04(12) . . ?
C10 C7 C4 108.48(12) . . ?
C13 C7 C4 107.17(12) . . ?
C13 C7 C10 113.42(12) . . ?
C11 C8 C6 120.65(14) . . ?
C16 C8 C6 120.36(15) . . ?
C16 C8 C11 118.96(15) . . ?
C14 N9 N5 105.48(13) . . ?
C21 C10 C7 122.77(15) . . ?
C26 C10 C7 119.89(15) . . ?
C26 C10 C21 117.20(17) . . ?
C8 C11 H11 119.9 . . ?
C18 C11 C8 120.22(16) . . ?
C18 C11 H11 119.9 . . ?
O1 C12 N5 121.61(14) . . ?
O1 C12 C13 128.83(14) . . ?
N5 C12 C13 109.57(13) . . ?
C12 C13 C7 121.78(13) . . ?
C12 C13 C14 103.99(14) . . ?
C14 C13 C7 134.12(15) . . ?
N9 C14 C13 111.74(15) . . ?
N9 C14 C23 120.24(15) . . ?
C13 C14 C23 127.93(16) . . ?
C19 C15 N5 119.73(17) . . ?
C20 C15 N5 120.99(15) . . ?
C20 C15 C19 119.25(17) . . ?
C8 C16 H16 119.8 . . ?
C17 C16 C8 120.42(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C22 C17 C16 120.46(18) . . ?
C22 C17 H17 119.8 . . ?
C11 C18 H18 119.9 . . ?
C22 C18 C11 120.18(19) . . ?
C22 C18 H18 119.9 . . ?
C15 C19 H19 120.1 . . ?
C24 C19 C15 119.8(2) . . ?
C24 C19 H19 120.1 . . ?
C15 C20 H20 120.3 . . ?
C15 C20 C29 119.38(19) . . ?
C29 C20 H20 120.3 . . ?
C10 C21 H21 119.8 . . ?
C10 C21 C30 120.41(19) . . ?
C30 C21 H21 119.8 . . ?
C17 C22 C18 119.74(18) . . ?
C17 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 119.6 . . ?
C27 C24 C19 120.9(2) . . ?
C27 C24 H24 119.6 . . ?
C28 C25 H25 120.7 . . ?
C30 C25 H25 120.7 . . ?
C30 C25 C28 118.7(2) . . ?
C10 C26 H26 119.1 . . ?
C10 C26 C28 121.81(19) . . ?
C28 C26 H26 119.1 . . ?
C24 C27 H27 120.4 . . ?
C24 C27 C29 119.2(2) . . ?
C29 C27 H27 120.4 . . ?
C25 C28 C26 120.6(2) . . ?
C25 C28 H28 119.7 . . ?
C26 C28 H28 119.7 . . ?
C20 C29 H29 119.3 . . ?
C27 C29 C20 121.4(2) . . ?
C27 C29 H29 119.3 . . ?
C21 C30 H30 119.3 . . ?
C25 C30 C21 121.3(2) . . ?
C25 C30 H30 119.3 . . ?
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
O1 C6 1.4563(17) . ?
O1 C12 1.3459(18) . ?
O2 C7 1.4415(17) . ?
O2 H2 0.88(2) . ?
O3 H3 0.8200 . ?
O3 C4 1.4144(16) . ?
C4 H4 0.9800 . ?
C4 C6 1.536(2) . ?
C4 C7 1.552(2) . ?
N5 N9 1.3859(19) . ?
N5 C12 1.3590(19) . ?
N5 C15 1.421(2) . ?
C6 H6 0.9800 . ?
C6 C8 1.503(2) . ?
C7 C10 1.532(2) . ?
C7 C13 1.493(2) . ?
C8 C11 1.386(2) . ?
C8 C16 1.385(2) . ?
N9 C14 1.326(2) . ?
C10 C21 1.368(2) . ?
C10 C26 1.364(2) . ?
C11 H11 0.9300 . ?
C11 C18 1.384(2) . ?
C12 C13 1.359(2) . ?
C13 C14 1.416(2) . ?
C14 C23 1.492(2) . ?
C15 C19 1.384(2) . ?
C15 C20 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C22 1.368(3) . ?
C18 H18 0.9300 . ?
C18 C22 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C24 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C29 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C30 1.393(3) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C27 1.359(3) . ?
C25 H25 0.9300 . ?
C25 C28 1.348(3) . ?
C25 C30 1.347(3) . ?
C26 H26 0.9300 . ?
C26 C28 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C29 1.364(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
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
O1 C6 C8 C11 -36.38(18) . . . . ?
O1 C6 C8 C16 145.72(15) . . . . ?
O1 C12 C13 C7 -5.3(3) . . . . ?
O1 C12 C13 C14 178.07(15) . . . . ?
O2 C7 C10 C21 -15.6(2) . . . . ?
O2 C7 C10 C26 168.89(18) . . . . ?
O2 C7 C13 C12 105.75(16) . . . . ?
O2 C7 C13 C14 -78.8(2) . . . . ?
O3 C4 C6 O1 178.83(11) . . . . ?
O3 C4 C6 C8 60.42(15) . . . . ?
O3 C4 C7 O2 44.64(15) . . . . ?
O3 C4 C7 C10 -75.44(14) . . . . ?
O3 C4 C7 C13 161.75(12) . . . . ?
C4 C6 C8 C11 84.04(17) . . . . ?
C4 C6 C8 C16 -93.85(17) . . . . ?
C4 C7 C10 C21 102.36(18) . . . . ?
C4 C7 C10 C26 -73.2(2) . . . . ?
C4 C7 C13 C12 -10.37(19) . . . . ?
C4 C7 C13 C14 165.09(17) . . . . ?
N5 N9 C14 C13 -0.24(19) . . . . ?
N5 N9 C14 C23 176.58(16) . . . . ?
N5 C12 C13 C7 175.14(14) . . . . ?
N5 C12 C13 C14 -1.50(18) . . . . ?
N5 C15 C19 C24 176.61(17) . . . . ?
N5 C15 C20 C29 -175.38(18) . . . . ?
C6 O1 C12 N5 166.89(14) . . . . ?
C6 O1 C12 C13 -12.6(2) . . . . ?
C6 C4 C7 O2 -75.11(15) . . . . ?
C6 C4 C7 C10 164.81(12) . . . . ?
C6 C4 C7 C13 42.00(15) . . . . ?
C6 C8 C11 C18 -178.25(15) . . . . ?
C6 C8 C16 C17 177.11(15) . . . . ?
C7 C4 C6 O1 -61.37(15) . . . . ?
C7 C4 C6 C8 -179.77(12) . . . . ?
C7 C10 C21 C30 -175.26(18) . . . . ?
C7 C10 C26 C28 175.8(2) . . . . ?
C7 C13 C14 N9 -174.94(16) . . . . ?
C7 C13 C14 C23 8.5(3) . . . . ?
C8 C11 C18 C22 0.8(3) . . . . ?
C8 C16 C17 C22 1.5(3) . . . . ?
N9 N5 C12 O1 -178.16(13) . . . . ?
N9 N5 C12 C13 1.45(18) . . . . ?
N9 N5 C15 C19 18.0(2) . . . . ?
N9 N5 C15 C20 -163.73(16) . . . . ?
C10 C7 C13 C12 -130.07(15) . . . . ?
C10 C7 C13 C14 45.4(2) . . . . ?
C10 C21 C30 C25 -0.6(4) . . . . ?
C10 C26 C28 C25 -0.2(4) . . . . ?
C11 C8 C16 C17 -0.8(2) . . . . ?
C11 C18 C22 C17 -0.2(3) . . . . ?
C12 O1 C6 C4 43.92(16) . . . . ?
C12 O1 C6 C8 165.83(12) . . . . ?
C12 N5 N9 C14 -0.72(18) . . . . ?
C12 N5 C15 C19 -155.06(17) . . . . ?
C12 N5 C15 C20 23.2(3) . . . . ?
C12 C13 C14 N9 1.08(19) . . . . ?
C12 C13 C14 C23 -175.43(18) . . . . ?
C13 C7 C10 C21 -138.69(17) . . . . ?
C13 C7 C10 C26 45.8(2) . . . . ?
C15 N5 N9 C14 -175.12(15) . . . . ?
C15 N5 C12 O1 -4.4(3) . . . . ?
C15 N5 C12 C13 175.17(16) . . . . ?
C15 C19 C24 C27 0.0(3) . . . . ?
C15 C20 C29 C27 -2.5(3) . . . . ?
C16 C8 C11 C18 -0.3(2) . . . . ?
C16 C17 C22 C18 -0.9(3) . . . . ?
C19 C15 C20 C29 2.9(3) . . . . ?
C19 C24 C27 C29 0.3(4) . . . . ?
C20 C15 C19 C24 -1.6(3) . . . . ?
C21 C10 C26 C28 0.0(4) . . . . ?
C24 C27 C29 C20 0.9(4) . . . . ?
C26 C10 C21 C30 0.4(3) . . . . ?
C28 C25 C30 C21 0.3(4) . . . . ?
C30 C25 C28 C26 0.1(4) . . . . ?
