#------------------------------------------------------------------------------
#$Date: 2022-10-27 01:56:19 +0300 (Thu, 27 Oct 2022) $
#$Revision: 278823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245726.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_7245726
loop_
_publ_author_name
'Mannava, Murali Krishna Chaitanya M.K.'
'Garai, Abhijit'
'Bommaka, Manish Kumar'
'Solomon, K. Anand'
'Nangia, Ashwini'
_publ_section_title
;
 Solubility and permeability enhancement of BCS Class IV drug Ribociclib
 through cocrystallization
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01288J
_journal_year                    2022
_chemical_formula_sum            'C31 H40 N8 O6'
_chemical_formula_weight         620.71
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9881(8)
_cell_length_b                   8.0148(5)
_cell_length_c                   32.4063(19)
_cell_measurement_reflns_used    7160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.578
_cell_measurement_theta_min      2.468
_cell_volume                     3108.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            84924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       Block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0667
_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)+(0.0922P)²+2.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5123
_reflns_number_total             7160
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01288j2.cif
_cod_data_source_block           RBC-VA-HYD
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245726
_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.
;
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
O3 O 0.38145(13) 1.0858(2) 0.25851(5) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.49996(15) 1.1429(2) 0.21049(6) 0.0470(5) Uani 1 1 d . . . . .
O4 O 0.63928(16) 0.7851(2) 0.36658(5) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.80906(16) 0.6831(3) 0.32633(6) 0.0527(5) Uani 1 1 d . . . . .
H5O H 0.8615 0.6660 0.3117 0.079 Uiso 1 1 calc R U . . .
N7 N 0.38521(16) 0.3829(2) 0.36184(5) 0.0334(4) Uani 1 1 d . . . . .
N3 N 0.72927(16) 0.4187(2) 0.52872(5) 0.0334(4) Uani 1 1 d . . . . .
O1 O 0.94177(18) 0.8879(3) 0.61656(7) 0.0592(5) Uani 1 1 d . . . . .
N2 N 0.86835(17) 0.6137(2) 0.55679(6) 0.0359(4) Uani 1 1 d . . . . .
N8 N 0.29921(17) 0.3954(3) 0.27773(6) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.3289 0.3053 0.2667 0.044 Uiso 1 1 calc R U . . .
H8B H 0.2571 0.4466 0.2581 0.044 Uiso 1 1 calc R U . . .
N6 N 0.47715(17) 0.1542(2) 0.45767(6) 0.0375(5) Uani 1 1 d . . . . .
N5 N 0.59775(17) 0.2070(2) 0.51277(6) 0.0377(5) Uani 1 1 d . . . . .
H5N H 0.5704 0.1154 0.5216 0.045 Uiso 1 1 calc R U . . .
O1W O 0.3881(2) 0.4472(3) 0.19362(7) 0.0764(7) Uani 1 1 d G . . . .
H1WB H 0.4286 0.3609 0.1976 0.115 Uiso 1 1 d G U . . .
H1WA H 0.4116 0.4915 0.1719 0.115 Uiso 1 1 d G U . . .
N4 N 0.70414(19) 0.1797(3) 0.57222(6) 0.0426(5) Uani 1 1 d . . . . .
C6 C 0.80912(18) 0.4682(3) 0.55699(6) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.47397(18) 1.0662(3) 0.24233(7) 0.0332(5) Uani 1 1 d . . . . .
C18 C 0.44306(18) 0.3403(3) 0.40000(6) 0.0306(5) Uani 1 1 d . . . . .
C7 C 0.84470(19) 0.3758(3) 0.59223(7) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.55733(19) 0.9492(3) 0.26262(7) 0.0341(5) Uani 1 1 d . . . . .
N1 N 1.10879(19) 0.7602(3) 0.61756(8) 0.0561(6) Uani 1 1 d . . . . .
C15 C 0.55011(18) 0.2621(3) 0.47505(6) 0.0308(5) Uani 1 1 d . . . . .
C23 C 0.29842(19) 0.2676(3) 0.34688(7) 0.0349(5) Uani 1 1 d . . . . .
H23A H 0.2512 0.2397 0.3692 0.042 Uiso 1 1 calc R U . . .
H23B H 0.3324 0.1655 0.3376 0.042 Uiso 1 1 calc R U . . .
C26 C 0.55265(19) 0.9129(3) 0.30459(7) 0.0350(5) Uani 1 1 d . . . . .
H26 H 0.4924 0.9507 0.3188 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6358(2) 0.8222(3) 0.32524(7) 0.0354(5) Uani 1 1 d . . . . .
C14 C 0.68180(19) 0.2755(3) 0.53824(6) 0.0330(5) Uani 1 1 d . . . . .
C4 C 0.94309(19) 0.6117(3) 0.59181(7) 0.0364(5) Uani 1 1 d . . . . .
C5 C 0.9316(2) 0.4688(3) 0.61321(7) 0.0381(5) Uani 1 1 d . . . . .
H5 H 0.9727 0.4371 0.6371 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4250(2) 0.1945(3) 0.42119(7) 0.0356(5) Uani 1 1 d . . . . .
H19 H 0.3734 0.1192 0.4095 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7265(2) 0.7636(3) 0.30407(8) 0.0389(5) Uani 1 1 d . . . . .
C20 C 0.4573(2) 0.4283(4) 0.32869(7) 0.0431(6) Uani 1 1 d . . . . .
H20A H 0.4939 0.3292 0.3189 0.052 Uiso 1 1 calc R U . . .
H20B H 0.5147 0.5050 0.3393 0.052 Uiso 1 1 calc R U . . .
C1 C 0.9995(2) 0.7668(3) 0.60862(7) 0.0414(6) Uani 1 1 d . . . . .
C30 C 0.6449(2) 0.8850(3) 0.24158(8) 0.0451(6) Uani 1 1 d . . . . .
H30 H 0.6480 0.9045 0.2134 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2285(2) 0.3444(4) 0.31175(7) 0.0407(6) Uani 1 1 d . . . . .
H22A H 0.1730 0.2644 0.3014 0.049 Uiso 1 1 calc R U . . .
H22B H 0.1895 0.4411 0.3217 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5185(2) 0.4511(3) 0.41915(8) 0.0443(6) Uani 1 1 d . . . . .
H17 H 0.5332 0.5520 0.4064 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5716(2) 0.4140(3) 0.45659(8) 0.0426(6) Uani 1 1 d . . . . .
H16 H 0.6212 0.4894 0.4694 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7864(2) 0.2302(3) 0.59838(7) 0.0426(6) Uani 1 1 d . . . . .
H13 H 0.8053 0.1656 0.6216 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3898(2) 0.5092(4) 0.29327(8) 0.0492(7) Uani 1 1 d . . . . .
H21A H 0.3578 0.6128 0.3025 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4382 0.5348 0.2711 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7280(2) 0.7919(4) 0.26220(8) 0.0489(7) Uani 1 1 d . . . . .
H29 H 0.7857 0.7480 0.2476 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8720(3) 0.7368(4) 0.52335(9) 0.0563(7) Uani 1 1 d . . . . .
H8 H 0.9256 0.8186 0.5352 0.068 Uiso 1 1 calc R U . . .
C2 C 1.1612(3) 0.8998(5) 0.64070(12) 0.0822(12) Uani 1 1 d . . . . .
H2A H 1.1798 0.9864 0.6218 0.123 Uiso 1 1 calc R U . . .
H2B H 1.2280 0.8616 0.6556 0.123 Uiso 1 1 calc R U . . .
H2C H 1.1102 0.9427 0.6599 0.123 Uiso 1 1 calc R U . . .
C3 C 1.1831(3) 0.6349(5) 0.60315(14) 0.0800(11) Uani 1 1 d . . . . .
H3A H 1.1415 0.5568 0.5859 0.120 Uiso 1 1 calc R U . . .
H3B H 1.2183 0.5773 0.6264 0.120 Uiso 1 1 calc R U . . .
H3C H 1.2392 0.6870 0.5875 0.120 Uiso 1 1 calc R U . . .
C12 C 0.7802(4) 0.8362(7) 0.51234(15) 0.1056(17) Uani 1 1 d . . . . .
H12A H 0.7657 0.9147 0.5342 0.127 Uiso 1 1 calc R U . . .
H12B H 0.7140 0.7687 0.5065 0.127 Uiso 1 1 calc R U . . .
C9 C 0.9262(5) 0.6831(6) 0.48555(13) 0.120(2) Uani 1 1 d . . . . .
H9A H 0.8998 0.5738 0.4766 0.144 Uiso 1 1 calc R U . . .
H9B H 1.0068 0.6798 0.4902 0.144 Uiso 1 1 calc R U . . .
C11 C 0.8137(5) 0.9279(8) 0.47337(15) 0.128(2) Uani 1 1 d . . . . .
H11A H 0.7485 0.9499 0.4550 0.153 Uiso 1 1 calc R U . . .
H11B H 0.8497 1.0331 0.4806 0.153 Uiso 1 1 calc R U . . .
C10 C 0.8904(7) 0.8177(7) 0.45376(15) 0.159(3) Uani 1 1 d . . . . .
H10A H 0.9550 0.8795 0.4455 0.191 Uiso 1 1 calc R U . . .
H10B H 0.8540 0.7669 0.4294 0.191 Uiso 1 1 calc R U . . .
C31 C 0.5680(3) 0.8778(4) 0.39098(9) 0.0636(9) Uani 1 1 d . . . . .
H31A H 0.5784 0.9947 0.3861 0.095 Uiso 1 1 calc R U . . .
H31B H 0.5852 0.8537 0.4197 0.095 Uiso 1 1 calc R U . . .
H31C H 0.4917 0.8480 0.3838 0.095 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 0.0033 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
C27 O4 C31 116.7(2) . . ?
C28 O5 H5O 109.5 . . ?
C18 N7 C23 116.13(18) . . ?
C18 N7 C20 114.74(18) . . ?
C23 N7 C20 110.79(17) . . ?
C14 N3 C6 113.26(18) . . ?
C6 N2 C4 107.13(18) . . ?
C6 N2 C8 128.0(2) . . ?
C4 N2 C8 124.0(2) . . ?
C21 N8 C22 110.80(18) . . ?
C21 N8 H8A 109.5 . . ?
C22 N8 H8A 109.5 . . ?
C21 N8 H8B 109.5 . . ?
C22 N8 H8B 109.5 . . ?
H8A N8 H8B 108.1 . . ?
C15 N6 C19 118.5(2) . . ?
C14 N5 C15 130.4(2) . . ?
C14 N5 H5N 114.8 . . ?
C15 N5 H5N 114.8 . . ?
H1WB O1W H1WA 104.5 . . ?
C13 N4 C14 116.8(2) . . ?
N3 C6 N2 126.7(2) . . ?
N3 C6 C7 124.6(2) . . ?
N2 C6 C7 108.67(19) . . ?
O2 C24 O3 123.0(2) . . ?
O2 C24 C25 118.5(2) . . ?
O3 C24 C25 118.4(2) . . ?
C19 C18 C17 115.9(2) . . ?
C19 C18 N7 123.6(2) . . ?
C17 C18 N7 120.5(2) . . ?
C13 C7 C6 115.5(2) . . ?
C13 C7 C5 137.5(2) . . ?
C6 C7 C5 106.9(2) . . ?
C30 C25 C26 118.5(2) . . ?
C30 C25 C24 121.6(2) . . ?
C26 C25 C24 119.7(2) . . ?
C1 N1 C3 125.4(3) . . ?
C1 N1 C2 118.0(3) . . ?
C3 N1 C2 116.3(3) . . ?
N6 C15 C16 121.4(2) . . ?
N6 C15 N5 113.06(19) . . ?
C16 C15 N5 125.5(2) . . ?
N7 C23 C22 110.4(2) . . ?
N7 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N7 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O4 C27 C26 124.8(2) . . ?
O4 C27 C28 115.2(2) . . ?
C26 C27 C28 120.0(2) . . ?
N3 C14 N4 127.7(2) . . ?
N3 C14 N5 120.96(19) . . ?
N4 C14 N5 111.3(2) . . ?
C5 C4 N2 110.2(2) . . ?
C5 C4 C1 125.0(2) . . ?
N2 C4 C1 122.5(2) . . ?
C4 C5 C7 107.1(2) . . ?
C4 C5 H5 126.5 . . ?
C7 C5 H5 126.5 . . ?
N6 C19 C18 124.3(2) . . ?
N6 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
O5 C28 C29 123.6(2) . . ?
O5 C28 C27 117.6(2) . . ?
C29 C28 C27 118.8(2) . . ?
N7 C20 C21 110.5(2) . . ?
N7 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O1 C1 N1 123.2(2) . . ?
O1 C1 C4 118.8(2) . . ?
N1 C1 C4 117.7(2) . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N8 C22 C23 110.91(19) . . ?
N8 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N8 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C16 C17 C18 120.9(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N4 C13 C7 122.0(2) . . ?
N4 C13 H13 119.0 . . ?
C7 C13 H13 119.0 . . ?
N8 C21 C20 110.1(2) . . ?
N8 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
N8 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C12 C8 N2 121.2(3) . . ?
C12 C8 C9 109.4(3) . . ?
N2 C8 C9 116.6(3) . . ?
C12 C8 H8 102.0 . . ?
N2 C8 H8 102.0 . . ?
C9 C8 H8 102.0 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C12 C11 104.2(4) . . ?
C8 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C8 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C8 C9 C10 103.4(3) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C10 C11 C12 105.8(4) . . ?
C10 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C11 C10 C9 107.1(3) . . ?
C11 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O3 C24 1.264(3) . ?
O2 C24 1.256(3) . ?
O4 C27 1.371(3) . ?
O4 C31 1.409(3) . ?
O5 C28 1.354(3) . ?
O5 H5O 0.8200 . ?
N7 C18 1.424(3) . ?
N7 C23 1.454(3) . ?
N7 C20 1.463(3) . ?
N3 C14 1.325(3) . ?
N3 C6 1.346(3) . ?
O1 C1 1.228(3) . ?
N2 C6 1.365(3) . ?
N2 C4 1.405(3) . ?
N2 C8 1.469(3) . ?
N8 C21 1.484(3) . ?
N8 C22 1.486(3) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N6 C15 1.332(3) . ?
N6 C19 1.344(3) . ?
N5 C14 1.379(3) . ?
N5 C15 1.391(3) . ?
N5 H5N 0.8600 . ?
O1W H1WB 0.8497 . ?
O1W H1WA 0.8503 . ?
N4 C13 1.326(3) . ?
N4 C14 1.356(3) . ?
C6 C7 1.407(3) . ?
C24 C25 1.495(3) . ?
C18 C19 1.379(3) . ?
C18 C17 1.388(3) . ?
C7 C13 1.380(3) . ?
C7 C5 1.421(3) . ?
C25 C30 1.384(3) . ?
C25 C26 1.395(3) . ?
N1 C1 1.326(3) . ?
N1 C3 1.438(5) . ?
N1 C2 1.468(4) . ?
C15 C16 1.387(3) . ?
C23 C22 1.506(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(3) . ?
C4 C5 1.351(4) . ?
C4 C1 1.502(3) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C28 C29 1.377(4) . ?
C20 C21 1.512(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C30 C29 1.385(4) . ?
C30 H30 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C17 C16 1.370(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 H29 0.9300 . ?
C8 C12 1.389(5) . ?
C8 C9 1.483(5) . ?
C8 H8 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C12 C11 1.534(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.536(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C10 1.448(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
