#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:11:29 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/79/4127973.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_4127973
loop_
_publ_author_name
'Liu, Liu Leo'
'Zhou, Jiliang'
'Cao, Levy L.'
'Stephan, Douglas W.'
_publ_section_title
;
 Phosphaaluminirenes: Synthons for Main Group Heterocycles.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16971
_journal_page_last               16982
_journal_paper_doi               10.1021/jacs.9b09330
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C53 H66 Al N2 O P'
_chemical_formula_weight         805.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.879(4)
_cell_length_b                   20.184(4)
_cell_length_c                   10.7723(15)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.20
_cell_volume                     4539.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            76440
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.355
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0437
_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)+(0.0556P)²+6.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3076
_reflns_number_total             4129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b09330_si_002.cif
_cod_data_source_block           8
_cod_original_cell_volume        4539.7(13)
_cod_database_code               4127973
_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_min   0.982
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
P1 P 0.37311(4) 0.2500 0.03292(7) 0.0235(2) Uani 1 2 d S T P . .
Al1 Al 0.33598(4) 0.2500 0.29795(7) 0.0169(2) Uani 1 2 d S T P . .
O1 O 0.41794(9) 0.2500 0.27718(17) 0.0206(4) Uani 1 2 d S T P . .
N2 N 0.30857(8) 0.32115(8) 0.40185(14) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.25330(10) 0.31246(10) 0.46334(18) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.44175(13) 0.2500 0.1548(3) 0.0205(6) Uani 1 2 d S T P . .
C9 C 0.48084(9) 0.31339(11) 0.13249(19) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.30748(14) 0.2500 0.1227(3) 0.0217(6) Uani 1 2 d S T P . .
C15 C 0.24038(14) 0.2500 0.0634(3) 0.0233(7) Uani 1 2 d S T P . .
C26 C 0.22529(14) 0.2500 0.4807(3) 0.0225(6) Uani 1 2 d S T P . .
H26 H 0.1820 0.2500 0.5076 0.027 Uiso 1 2 calc R U P . .
C42 C 0.34187(10) 0.38473(10) 0.41305(19) 0.0223(5) Uani 1 1 d . . . . .
C47 C 0.33608(11) 0.43317(11) 0.3203(2) 0.0291(5) Uani 1 1 d . . . . .
C43 C 0.38067(10) 0.39594(10) 0.5176(2) 0.0279(5) Uani 1 1 d D . . . .
C14 C 0.49452(11) 0.35529(11) 0.2307(2) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.4809 0.3437 0.3120 0.040 Uiso 1 1 calc R U . . .
C10 C 0.50140(12) 0.33257(13) 0.0148(2) 0.0396(6) Uani 1 1 d . . . . .
H10 H 0.4931 0.3047 -0.0544 0.048 Uiso 1 1 calc R U . . .
C29 C 0.21825(11) 0.37064(12) 0.5188(2) 0.0380(6) Uani 1 1 d . . . . .
H29A H 0.2084 0.3614 0.6061 0.057 Uiso 1 1 calc R U . . .
H29B H 0.1783 0.3781 0.4731 0.057 Uiso 1 1 calc R U . . .
H29C H 0.2452 0.4103 0.5133 0.057 Uiso 1 1 calc R U . . .
C44 C 0.41167(12) 0.45699(12) 0.5279(2) 0.0376(6) Uani 1 1 d . . . . .
H44 H 0.4381 0.4652 0.5980 0.045 Uiso 1 1 calc R U . . .
C24 C 0.18865(15) 0.2500 0.1658(3) 0.0369(8) Uani 1 2 d S T P . .
H24A H 0.1941 0.2103 0.2188 0.044 Uiso 0.5 1 calc R U P . .
H24B H 0.1941 0.2897 0.2188 0.044 Uiso 0.5 1 calc R U P . .
C48 C 0.29656(12) 0.42419(11) 0.2039(2) 0.0344(6) Uani 1 1 d . . . . .
H48 H 0.2846 0.3763 0.1979 0.041 Uiso 1 1 calc R U . . .
C13 C 0.52788(13) 0.41412(13) 0.2121(3) 0.0462(7) Uani 1 1 d . . . . .
H13 H 0.5374 0.4417 0.2811 0.055 Uiso 1 1 calc R U . . .
C46 C 0.36789(14) 0.49360(12) 0.3372(2) 0.0440(7) Uani 1 1 d . . . . .
H46 H 0.3636 0.5272 0.2761 0.053 Uiso 1 1 calc R U . . .
C11 C 0.53389(13) 0.39204(15) -0.0029(3) 0.0503(7) Uani 1 1 d . . . . .
H11 H 0.5470 0.4044 -0.0841 0.060 Uiso 1 1 calc R U . . .
C12 C 0.54729(13) 0.43300(13) 0.0953(3) 0.0485(7) Uani 1 1 d . . . . .
H12 H 0.5695 0.4735 0.0829 0.058 Uiso 1 1 calc R U . . .
C45 C 0.40498(14) 0.50544(13) 0.4398(3) 0.0473(7) Uani 1 1 d . . . . .
H45 H 0.4259 0.5469 0.4497 0.057 Uiso 1 1 calc R U . . .
C23 C 0.22923(11) 0.18872(13) -0.0196(2) 0.0371(6) Uani 1 1 d . . . . .
H23A H 0.2612 0.1884 -0.0875 0.045 Uiso 1 1 calc R U . . .
H23B H 0.2353 0.1480 0.0302 0.045 Uiso 1 1 calc R U . . .
C50 C 0.33499(14) 0.44210(13) 0.0872(2) 0.0441(7) Uani 1 1 d . . . . .
H50A H 0.3457 0.4894 0.0889 0.066 Uiso 1 1 calc R U . . .
H50B H 0.3093 0.4325 0.0132 0.066 Uiso 1 1 calc R U . . .
H50C H 0.3745 0.4159 0.0849 0.066 Uiso 1 1 calc R U . . .
C21 C 0.12102(17) 0.2500 0.1095(4) 0.0537(12) Uani 1 2 d S T P . .
H21 H 0.0884 0.2500 0.1776 0.064 Uiso 1 2 calc R U P . .
C18 C 0.15259(19) 0.2500 -0.1556(3) 0.0530(11) Uani 1 2 d S T P . .
H18A H 0.1093 0.2500 -0.1930 0.064 Uiso 1 2 calc R U P . .
H18B H 0.1845 0.2500 -0.2236 0.064 Uiso 1 2 calc R U P . .
C19 C 0.16122(12) 0.18877(16) -0.0759(2) 0.0499(7) Uani 1 1 d . . . . .
H19 H 0.1552 0.1482 -0.1279 0.060 Uiso 1 1 calc R U . . .
C49 C 0.23455(14) 0.46464(14) 0.2089(3) 0.0525(7) Uani 1 1 d . . . . .
H49A H 0.2082 0.4494 0.2786 0.079 Uiso 1 1 calc R U . . .
H49B H 0.2108 0.4588 0.1312 0.079 Uiso 1 1 calc R U . . .
H49C H 0.2449 0.5116 0.2200 0.079 Uiso 1 1 calc R U . . .
C22 C 0.11309(13) 0.18831(19) 0.0307(3) 0.0644(9) Uani 1 1 d . . . . .
H22A H 0.0690 0.1866 -0.0030 0.077 Uiso 1 1 calc R U . . .
H22B H 0.1198 0.1484 0.0826 0.077 Uiso 1 1 calc R U . . .
C51A C 0.3846(5) 0.3444(8) 0.6293(10) 0.0330(19) Uani 0.554(9) 1 d . U P A 1
H51B H 0.3703 0.2981 0.6114 0.040 Uiso 0.554(9) 1 calc R U P A 1
C52A C 0.4630(2) 0.3549(4) 0.6689(5) 0.0470(16) Uani 0.554(9) 1 d D U P A 1
H52A H 0.4904 0.3377 0.6024 0.071 Uiso 0.554(9) 1 calc R U P A 1
H52B H 0.4717 0.4022 0.6811 0.071 Uiso 0.554(9) 1 calc R U P A 1
H52C H 0.4719 0.3308 0.7460 0.071 Uiso 0.554(9) 1 calc R U P A 1
C53A C 0.3610(3) 0.3750(4) 0.7474(4) 0.0469(17) Uani 0.554(9) 1 d D U P A 1
H53A H 0.3638 0.3425 0.8148 0.070 Uiso 0.554(9) 1 calc R U P A 1
H53B H 0.3874 0.4136 0.7678 0.070 Uiso 0.554(9) 1 calc R U P A 1
H53C H 0.3164 0.3889 0.7370 0.070 Uiso 0.554(9) 1 calc R U P A 1
C51B C 0.3977(6) 0.3463(10) 0.6093(13) 0.029(2) Uani 0.446(9) 1 d . U P A 2
H51A H 0.3834 0.3078 0.5578 0.035 Uiso 0.446(9) 1 calc R U P A 2
C52B C 0.4522(3) 0.3196(4) 0.6415(6) 0.0343(16) Uani 0.446(9) 1 d D U P A 2
H52D H 0.4449 0.2873 0.7080 0.051 Uiso 0.446(9) 1 calc R U P A 2
H52E H 0.4712 0.2971 0.5697 0.051 Uiso 0.446(9) 1 calc R U P A 2
H52F H 0.4814 0.3542 0.6710 0.051 Uiso 0.446(9) 1 calc R U P A 2
C53B C 0.3447(3) 0.3374(4) 0.7105(6) 0.0403(19) Uani 0.446(9) 1 d D U P A 2
H53D H 0.3049 0.3582 0.6821 0.060 Uiso 0.446(9) 1 calc R U P A 2
H53E H 0.3373 0.2901 0.7248 0.060 Uiso 0.446(9) 1 calc R U P A 2
H53F H 0.3587 0.3583 0.7880 0.060 Uiso 0.446(9) 1 calc R U P A 2
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'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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
C1 P1 C2 102.27(13) . .
O1 Al1 N2 111.92(7) . .
O1 Al1 N2 111.92(7) . 7_565
N2 Al1 N2 97.61(10) . 7_565
O1 Al1 C1 100.04(11) . .
N2 Al1 C1 117.98(7) . .
N2 Al1 C1 117.98(7) 7_565 .
C2 O1 Al1 118.11(16) . .
C27 N2 C42 118.83(16) . .
C27 N2 Al1 116.67(13) . .
C42 N2 Al1 124.42(13) . .
N2 C27 C26 122.81(19) . .
N2 C27 C29 120.75(18) . .
C26 C27 C29 116.43(19) . .
O1 C2 C9 109.50(14) . 7_565
O1 C2 C9 109.50(14) . .
C9 C2 C9 112.7(2) 7_565 .
O1 C2 P1 111.84(18) . .
C9 C2 P1 106.62(14) 7_565 .
C9 C2 P1 106.62(14) . .
C14 C9 C10 117.5(2) . .
C14 C9 C2 119.9(2) . .
C10 C9 C2 122.5(2) . .
C15 C1 P1 120.2(2) . .
C15 C1 Al1 132.0(2) . .
P1 C1 Al1 107.73(15) . .
C1 C15 C24 109.9(2) . .
C1 C15 C23 112.19(16) . 7_565
C24 C15 C23 107.97(17) . 7_565
C1 C15 C23 112.19(16) . .
C24 C15 C23 107.97(17) . .
C23 C15 C23 106.5(3) 7_565 .
C27 C26 C27 128.1(3) 7_565 .
C27 C26 H26 116.0 7_565 .
C27 C26 H26 116.0 . .
C47 C42 C43 120.55(19) . .
C47 C42 N2 120.72(18) . .
C43 C42 N2 118.72(18) . .
C46 C47 C42 118.2(2) . .
C46 C47 C48 118.1(2) . .
C42 C47 C48 123.7(2) . .
C44 C43 C42 118.2(2) . .
C44 C43 C51B 116.2(7) . .
C42 C43 C51B 125.1(7) . .
C44 C43 C51A 119.5(6) . .
C42 C43 C51A 122.0(5) . .
C9 C14 C13 121.0(2) . .
C9 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C11 C10 C9 120.9(2) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C45 C44 C43 121.9(2) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C21 C24 C15 111.2(3) . .
C21 C24 H24A 109.4 . .
C15 C24 H24A 109.4 . .
C21 C24 H24B 109.4 . .
C15 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C47 C48 C49 111.6(2) . .
C47 C48 C50 111.4(2) . .
C49 C48 C50 110.2(2) . .
C47 C48 H48 107.8 . .
C49 C48 H48 107.8 . .
C50 C48 H48 107.8 . .
C12 C13 C14 121.1(2) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C45 C46 C47 121.7(2) . .
C45 C46 H46 119.2 . .
C47 C46 H46 119.2 . .
C12 C11 C10 120.9(2) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 118.6(2) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C46 C45 C44 119.5(2) . .
C46 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
C19 C23 C15 111.4(2) . .
C19 C23 H23A 109.3 . .
C15 C23 H23A 109.3 . .
C19 C23 H23B 109.3 . .
C15 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C22 C21 C22 110.4(3) . 7_565
C22 C21 C24 108.7(2) . .
C22 C21 C24 108.7(2) 7_565 .
C22 C21 H21 109.6 . .
C22 C21 H21 109.6 7_565 .
C24 C21 H21 109.6 . .
C19 C18 C19 109.3(3) . 7_565
C19 C18 H18A 109.8 . .
C19 C18 H18A 109.8 7_565 .
C19 C18 H18B 109.8 . .
C19 C18 H18B 109.8 7_565 .
H18A C18 H18B 108.3 . .
C18 C19 C22 110.7(3) . .
C18 C19 C23 109.4(2) . .
C22 C19 C23 108.1(2) . .
C18 C19 H19 109.5 . .
C22 C19 H19 109.5 . .
C23 C19 H19 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C21 C22 C19 110.1(3) . .
C21 C22 H22A 109.6 . .
C19 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
C19 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C53A C51A C43 110.9(10) . .
C53A C51A C52A 92.9(8) . .
C43 C51A C52A 99.1(7) . .
C53A C51A H51B 116.8 . .
C43 C51A H51B 116.8 . .
C52A C51A H51B 116.8 . .
C51A C52A H52A 109.5 . .
C51A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C51A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C51A C53A H53A 109.5 . .
C51A C53A H53B 109.5 . .
H53A C53A H53B 109.5 . .
C51A C53A H53C 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
C52B C51B C43 132.8(10) . .
C52B C51B C53B 112.5(12) . .
C43 C51B C53B 112.4(11) . .
C52B C51B H51A 94.9 . .
C43 C51B H51A 94.9 . .
C53B C51B H51A 94.9 . .
C51B C52B H52D 109.5 . .
C51B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
C51B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
C51B C53B H53D 109.5 . .
C51B C53B H53E 109.5 . .
H53D C53B H53E 109.5 . .
C51B C53B H53F 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.677(3) .
P1 C2 1.944(3) .
Al1 O1 1.726(2) .
Al1 N2 1.9086(17) .
Al1 N2 1.9086(17) 7_565
Al1 C1 1.979(3) .
O1 C2 1.409(3) .
N2 C27 1.342(3) .
N2 C42 1.465(3) .
C27 C26 1.402(2) .
C27 C29 1.507(3) .
C2 C9 1.537(3) 7_565
C2 C9 1.537(3) .
C9 C14 1.384(3) .
C9 C10 1.393(3) .
C1 C15 1.540(4) .
C15 C24 1.544(4) .
C15 C23 1.544(3) 7_565
C15 C23 1.544(3) .
C26 C27 1.402(2) 7_565
C26 H26 0.9500 .
C42 C47 1.403(3) .
C42 C43 1.406(3) .
C47 C46 1.401(3) .
C47 C48 1.512(3) .
C43 C44 1.396(3) .
C43 C51B 1.451(19) .
C43 C51A 1.592(13) .
C14 C13 1.391(3) .
C14 H14 0.9500 .
C10 C11 1.392(4) .
C10 H10 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C44 C45 1.370(4) .
C44 H44 0.9500 .
C24 C21 1.537(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C48 C49 1.532(4) .
C48 C50 1.535(3) .
C48 H48 1.0000 .
C13 C12 1.376(4) .
C13 H13 0.9500 .
C46 C45 1.370(4) .
C46 H46 0.9500 .
C11 C12 1.371(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C45 H45 0.9500 .
C23 C19 1.544(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C21 C22 1.516(4) .
C21 C22 1.516(4) 7_565
C21 H21 1.0000 .
C18 C19 1.516(4) .
C18 C19 1.516(4) 7_565
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C22 1.526(4) .
C19 H19 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C51A C53A 1.498(12) .
C51A C52A 1.705(13) .
C51A H51B 1.0000 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C51B C52B 1.306(17) .
C51B C53B 1.564(11) .
C51B H51A 1.0000 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
