#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704269.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_7704269
loop_
_publ_author_name
'Shvydkiy, Nikita V.'
'Dlin, Egor A.'
'Ivanov, Klimentiy V.'
'Buyanovskaya, Anastasiya G.'
'Nelyubina, Yulia V.'
'Perekalin, Dmitry S.'
_publ_section_title
;
 Synthesis and reactivity of cyclobutadiene nickel bromide.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6801
_journal_page_last               6806
_journal_paper_doi               10.1039/d0dt01510e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H35 Br2 Ni P'
_chemical_formula_sum            'C30 H35 Br2 Ni P'
_chemical_formula_weight         645.08
_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             2020-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 139.294(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6563(12)
_cell_length_b                   14.3947(11)
_cell_length_c                   17.3244(15)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.29
_cell_volume                     2709.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30951
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.875
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7896.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0362
_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)+(0.0312P)²+1.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5039
_reflns_number_total             6538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01510e3.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7704269--7704273.cif.'
_cod_database_code               7704269
_shelxl_version_number           2014/6
_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   0.604
_shelx_estimated_absorpt_t_min   0.455
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 1.01291(3) 0.75785(2) 0.58296(3) 0.02004(8) Uani 1 1 d . . . . .
Br2 Br 0.91067(3) 0.84439(2) 0.69465(3) 0.02111(8) Uani 1 1 d . . . . .
Ni1 Ni 0.88916(3) 0.70495(3) 0.60013(3) 0.01390(9) Uani 1 1 d . . . . .
P1 P 0.70280(7) 0.73747(5) 0.40592(7) 0.01440(16) Uani 1 1 d . . . . .
C1 C 0.9278(3) 0.56795(19) 0.6147(3) 0.0148(6) Uani 1 1 d . . . . .
C2 C 0.8337(3) 0.5789(2) 0.6057(3) 0.0161(6) Uani 1 1 d . . . . .
C3 C 0.9234(3) 0.6215(2) 0.7217(3) 0.0179(6) Uani 1 1 d . . . . .
C4 C 1.0173(3) 0.6103(2) 0.7313(3) 0.0174(6) Uani 1 1 d . . . . .
C5 C 0.9434(3) 0.5157(2) 0.5522(3) 0.0186(6) Uani 1 1 d . . . . .
H5A H 1.0296 0.4936 0.6118 0.022 Uiso 1 1 calc R . . . .
H5B H 0.9301 0.5592 0.4990 0.022 Uiso 1 1 calc R . . . .
C6 C 0.8585(3) 0.4328(2) 0.4795(3) 0.0239(7) Uani 1 1 d . . . . .
H6A H 0.8736 0.3874 0.5316 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.8744 0.4041 0.4408 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.7726 0.4536 0.4193 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.7116(3) 0.5352(2) 0.5325(3) 0.0219(7) Uani 1 1 d . . . . .
H7A H 0.6634 0.5314 0.4490 0.026 Uiso 1 1 calc R . . . .
H7B H 0.6650 0.5737 0.5359 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7309(3) 0.4377(2) 0.5798(3) 0.0277(8) Uani 1 1 d . . . . .
H8A H 0.7714 0.4423 0.6597 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.7826 0.4014 0.5822 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.6510 0.4069 0.5276 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.9208(3) 0.6451(2) 0.8034(3) 0.0240(7) Uani 1 1 d . . . . .
H9A H 0.8368 0.6653 0.7568 0.029 Uiso 1 1 calc R . . . .
H9B H 0.9779 0.6973 0.8552 0.029 Uiso 1 1 calc R . . . .
C10 C 0.9580(4) 0.5618(2) 0.8795(3) 0.0321(8) Uani 1 1 d . . . . .
H10A H 0.9624 0.5803 0.9371 0.048 Uiso 1 1 calc GR . . . .
H10B H 1.0387 0.5391 0.9215 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.8968 0.5123 0.8289 0.048 Uiso 1 1 calc GR . . . .
C11 C 1.1546(3) 0.6123(2) 0.8291(3) 0.0221(7) Uani 1 1 d . . . . .
H11A H 1.1814 0.6148 0.7941 0.027 Uiso 1 1 calc R . . . .
H11B H 1.1861 0.5536 0.8744 0.027 Uiso 1 1 calc R . . . .
C12 C 1.2121(3) 0.6930(3) 0.9140(3) 0.0377(9) Uani 1 1 d . . . . .
H12A H 1.1868 0.6910 0.9498 0.057 Uiso 1 1 calc GR . . . .
H12B H 1.1848 0.7515 0.8709 0.057 Uiso 1 1 calc GR . . . .
H12C H 1.3020 0.6886 0.9762 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.6609(3) 0.6489(2) 0.3040(3) 0.0161(6) Uani 1 1 d . . . . .
C14 C 0.7333(3) 0.6435(2) 0.2895(3) 0.0192(6) Uani 1 1 d . . . . .
H14 H 0.8001 0.6853 0.3311 0.023 Uiso 1 1 calc R . . . .
C15 C 0.7079(3) 0.5778(2) 0.2152(3) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.7558 0.5760 0.2042 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6134(3) 0.5146(2) 0.1566(3) 0.0235(7) Uani 1 1 d . . . . .
H16 H 0.5974 0.4690 0.1065 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5420(3) 0.5179(2) 0.1709(3) 0.0233(7) Uani 1 1 d . . . . .
H17 H 0.4774 0.4743 0.1311 0.028 Uiso 1 1 calc R . . . .
C18 C 0.5654(3) 0.5851(2) 0.2438(3) 0.0181(6) Uani 1 1 d . . . . .
H18 H 0.5157 0.5875 0.2527 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6884(3) 0.8453(2) 0.3388(3) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.6211(3) 0.8484(2) 0.2214(3) 0.0232(7) Uani 1 1 d . . . . .
H20 H 0.5880 0.7928 0.1763 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6022(3) 0.9321(2) 0.1700(3) 0.0255(7) Uani 1 1 d . . . . .
H21 H 0.5576 0.9329 0.0903 0.031 Uiso 1 1 calc R . . . .
C22 C 0.6472(3) 1.0141(2) 0.2326(3) 0.0278(8) Uani 1 1 d . . . . .
H22 H 0.6336 1.0713 0.1968 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7121(3) 1.0113(2) 0.3482(3) 0.0334(9) Uani 1 1 d . . . . .
H23 H 0.7426 1.0675 0.3919 0.040 Uiso 1 1 calc R . . . .
C24 C 0.7340(3) 0.9278(2) 0.4021(3) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.7803 0.9271 0.4824 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5689(3) 0.7483(2) 0.3719(3) 0.0165(6) Uani 1 1 d . . . . .
C26 C 0.4490(3) 0.7537(2) 0.2541(3) 0.0190(6) Uani 1 1 d . . . . .
H26 H 0.4368 0.7520 0.1910 0.023 Uiso 1 1 calc R . . . .
C27 C 0.3480(3) 0.7614(2) 0.2295(3) 0.0217(7) Uani 1 1 d . . . . .
H27 H 0.2671 0.7633 0.1498 0.026 Uiso 1 1 calc R . . . .
C28 C 0.3654(3) 0.7665(2) 0.3214(3) 0.0237(7) Uani 1 1 d . . . . .
H28 H 0.2965 0.7709 0.3047 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4841(3) 0.7651(2) 0.4381(3) 0.0225(7) Uani 1 1 d . . . . .
H29 H 0.4963 0.7707 0.5011 0.027 Uiso 1 1 calc R . . . .
C30 C 0.5847(3) 0.7557(2) 0.4627(3) 0.0186(6) Uani 1 1 d . . . . .
H30 H 0.6654 0.7543 0.5426 0.022 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
_geom_angle_publ_flag
Br1 Ni1 Br2 96.798(17) . . ?
P1 Ni1 Br1 94.97(3) . . ?
P1 Ni1 Br2 99.34(2) . . ?
C1 Ni1 Br1 95.86(8) . . ?
C1 Ni1 Br2 147.62(8) . . ?
C1 Ni1 P1 109.10(9) . . ?
C1 Ni1 C2 41.69(11) . . ?
C1 Ni1 C3 59.87(11) . . ?
C1 Ni1 C4 41.63(12) . . ?
C2 Ni1 Br1 137.16(8) . . ?
C2 Ni1 Br2 122.25(8) . . ?
C2 Ni1 P1 95.22(9) . . ?
C2 Ni1 C3 40.67(12) . . ?
C3 Ni1 Br1 134.18(9) . . ?
C3 Ni1 Br2 90.44(8) . . ?
C3 Ni1 P1 128.44(9) . . ?
C4 Ni1 Br1 94.43(8) . . ?
C4 Ni1 Br2 107.61(9) . . ?
C4 Ni1 P1 150.12(9) . . ?
C4 Ni1 C2 59.57(12) . . ?
C4 Ni1 C3 40.92(11) . . ?
C13 P1 Ni1 111.82(10) . . ?
C13 P1 C19 101.86(14) . . ?
C19 P1 Ni1 118.56(10) . . ?
C25 P1 Ni1 116.76(10) . . ?
C25 P1 C13 105.54(14) . . ?
C25 P1 C19 100.39(13) . . ?
C2 C1 Ni1 70.64(16) . . ?
C2 C1 C5 137.6(3) . . ?
C4 C1 Ni1 70.10(16) . . ?
C4 C1 C2 89.5(2) . . ?
C4 C1 C5 131.3(3) . . ?
C5 C1 Ni1 127.7(2) . . ?
C1 C2 Ni1 67.66(16) . . ?
C1 C2 C7 134.9(3) . . ?
C3 C2 Ni1 70.51(17) . . ?
C3 C2 C1 90.2(2) . . ?
C3 C2 C7 131.7(3) . . ?
C7 C2 Ni1 134.3(2) . . ?
C2 C3 Ni1 68.82(16) . . ?
C2 C3 C4 90.0(2) . . ?
C2 C3 C9 132.4(3) . . ?
C4 C3 Ni1 68.12(16) . . ?
C4 C3 C9 136.3(3) . . ?
C9 C3 Ni1 130.1(2) . . ?
C1 C4 Ni1 68.27(16) . . ?
C1 C4 C11 131.4(3) . . ?
C3 C4 Ni1 70.96(17) . . ?
C3 C4 C1 90.3(2) . . ?
C3 C4 C11 136.0(3) . . ?
C11 C4 Ni1 131.0(2) . . ?
C1 C5 H5A 108.4 . . ?
C1 C5 H5B 108.4 . . ?
C1 C5 C6 115.5(3) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.8 . . ?
C2 C7 H7B 109.8 . . ?
C2 C7 C8 109.5(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 C10 110.9(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 108.6 . . ?
C4 C11 H11B 108.6 . . ?
C4 C11 C12 114.5(3) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 117.3(2) . . ?
C18 C13 P1 124.2(2) . . ?
C18 C13 C14 118.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P1 121.6(2) . . ?
C24 C19 P1 119.4(2) . . ?
C24 C19 C20 118.6(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 P1 121.1(2) . . ?
C30 C25 P1 120.2(2) . . ?
C30 C25 C26 118.7(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
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
Br1 Ni1 2.4179(5) . ?
Br2 Ni1 2.4390(5) . ?
Ni1 P1 2.3109(9) . ?
Ni1 C1 2.030(3) . ?
Ni1 C2 2.070(3) . ?
Ni1 C3 2.093(3) . ?
Ni1 C4 2.055(3) . ?
P1 C13 1.834(3) . ?
P1 C19 1.842(3) . ?
P1 C25 1.830(3) . ?
C1 C2 1.460(4) . ?
C1 C4 1.452(4) . ?
C1 C5 1.496(4) . ?
C2 C3 1.447(4) . ?
C2 C7 1.493(4) . ?
C3 C4 1.451(4) . ?
C3 C9 1.490(4) . ?
C4 C11 1.492(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.531(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.408(4) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(4) . ?
C25 C30 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
