#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:11:35 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037609.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_7037609
loop_
_publ_author_name
'Fohlmeister, Lea'
'Jones, Cameron'
_publ_section_title
;
 Stabilisation of carbonyl free amidinato-manganese(ii) hydride complexes:
 "masked" sources of manganese(i) in organometallic synthesis.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1436
_journal_page_last               1442
_journal_paper_doi               10.1039/c5dt04504e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C58 H86 Mn2 N4 O2'
_chemical_formula_weight         981.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.002(3)
_cell_angle_beta                 103.792(3)
_cell_angle_gamma                106.646(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2505(4)
_cell_length_b                   10.6927(4)
_cell_length_c                   14.2503(6)
_cell_measurement_temperature    123(2)
_cell_volume                     1360.52(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9780
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3646
_reflns_number_total             5334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04504e2.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 7037604--7037609.cif.'
_cod_original_cell_volume        1360.52(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53513(4) 0.58514(4) 0.59458(3) 0.01912(12) Uani 1 1 d . . .
O1 O 0.5341(2) 0.41338(16) 0.53433(11) 0.0314(5) Uani 1 1 d . . .
N1 N 0.6043(2) 0.6158(2) 0.74474(13) 0.0232(5) Uani 1 1 d . . .
C1 C 0.6057(2) 0.7464(2) 0.77540(16) 0.0158(5) Uani 1 1 d . A .
N2 N 0.5612(2) 0.77358(19) 0.68923(13) 0.0203(5) Uani 1 1 d . . .
C2 C 0.6485(3) 0.8420(2) 0.88722(16) 0.0216(6) Uani 1 1 d D . .
C3 C 0.5351(4) 0.7803(3) 0.9332(2) 0.0381(9) Uani 0.890(3) 1 d PD A 1
H3A H 0.4387 0.7663 0.8893 0.057 Uiso 0.890(3) 1 calc PR A 1
H3B H 0.5566 0.8447 1.0027 0.057 Uiso 0.890(3) 1 calc PR A 1
H3C H 0.5376 0.6907 0.9367 0.057 Uiso 0.890(3) 1 calc PR A 1
C4 C 0.7964(3) 0.8524(3) 0.9510(2) 0.0393(9) Uani 0.890(3) 1 d PD A 1
H4A H 0.7926 0.7595 0.9501 0.059 Uiso 0.890(3) 1 calc PR A 1
H4B H 0.8226 0.9141 1.0223 0.059 Uiso 0.890(3) 1 calc PR A 1
H4C H 0.8690 0.8904 0.9214 0.059 Uiso 0.890(3) 1 calc PR A 1
C5 C 0.6544(3) 0.9901(3) 0.8984(2) 0.0272(8) Uani 0.890(3) 1 d PD A 1
H5A H 0.7290 1.0351 0.8729 0.041 Uiso 0.890(3) 1 calc PR A 1
H5B H 0.6776 1.0440 0.9713 0.041 Uiso 0.890(3) 1 calc PR A 1
H5C H 0.5602 0.9860 0.8582 0.041 Uiso 0.890(3) 1 calc PR A 1
C6 C 0.6261(3) 0.5272(2) 0.80143(16) 0.0208(6) Uani 1 1 d . . .
C7 C 0.5069(3) 0.4388(2) 0.81505(17) 0.0233(6) Uani 1 1 d . . .
C8 C 0.5290(3) 0.3428(3) 0.86067(18) 0.0287(6) Uani 1 1 d . . .
H8 H 0.4499 0.2821 0.8708 0.034 Uiso 1 1 calc R . .
C9 C 0.6626(3) 0.3341(3) 0.89140(18) 0.0312(7) Uani 1 1 d . . .
H9 H 0.6755 0.2688 0.9235 0.037 Uiso 1 1 calc R . .
C10 C 0.7777(3) 0.4195(3) 0.87586(17) 0.0273(6) Uani 1 1 d . . .
H10 H 0.8694 0.4118 0.8969 0.033 Uiso 1 1 calc R . .
C11 C 0.7629(3) 0.5171(2) 0.82988(16) 0.0217(6) Uani 1 1 d . . .
C12 C 0.3563(3) 0.4408(3) 0.77768(19) 0.0336(7) Uani 1 1 d . . .
H12 H 0.3678 0.5352 0.7738 0.040 Uiso 1 1 calc R . .
C13 C 0.2721(3) 0.3353(3) 0.6696(2) 0.0457(8) Uani 1 1 d . . .
H13A H 0.3276 0.3522 0.6238 0.069 Uiso 1 1 calc R . .
H13B H 0.1790 0.3446 0.6441 0.069 Uiso 1 1 calc R . .
H13C H 0.2554 0.2410 0.6710 0.069 Uiso 1 1 calc R . .
C14 C 0.2704(3) 0.4184(3) 0.8496(2) 0.0495(9) Uani 1 1 d . . .
H14A H 0.2499 0.3236 0.8507 0.074 Uiso 1 1 calc R . .
H14B H 0.1791 0.4314 0.8250 0.074 Uiso 1 1 calc R . .
H14C H 0.3268 0.4859 0.9195 0.074 Uiso 1 1 calc R . .
C15 C 0.8881(3) 0.6016(3) 0.80573(17) 0.0282(6) Uani 1 1 d . . .
H15 H 0.8659 0.6817 0.7920 0.034 Uiso 1 1 calc R . .
C16 C 0.8992(3) 0.5129(3) 0.70702(19) 0.0404(8) Uani 1 1 d . . .
H16A H 0.9197 0.4325 0.7178 0.061 Uiso 1 1 calc R . .
H16B H 0.9775 0.5691 0.6898 0.061 Uiso 1 1 calc R . .
H16C H 0.8077 0.4801 0.6503 0.061 Uiso 1 1 calc R . .
C17 C 1.0322(3) 0.6619(3) 0.8943(2) 0.0409(7) Uani 1 1 d . . .
H17A H 1.0225 0.7176 0.9568 0.061 Uiso 1 1 calc R . .
H17B H 1.1070 0.7211 0.8759 0.061 Uiso 1 1 calc R . .
H17C H 1.0597 0.5857 0.9069 0.061 Uiso 1 1 calc R . .
C18 C 0.5567(3) 0.8990(2) 0.67364(15) 0.0175(5) Uani 1 1 d . . .
C19 C 0.4259(3) 0.9202(2) 0.65528(17) 0.0218(6) Uani 1 1 d . . .
C20 C 0.4214(3) 1.0364(3) 0.62926(17) 0.0269(6) Uani 1 1 d . . .
H20 H 0.3332 1.0519 0.6154 0.032 Uiso 1 1 calc R . .
C21 C 0.5410(3) 1.1293(2) 0.62300(17) 0.0292(6) Uani 1 1 d . . .
H21 H 0.5351 1.2076 0.6050 0.035 Uiso 1 1 calc R . .
C22 C 0.6693(3) 1.1074(2) 0.64322(17) 0.0260(6) Uani 1 1 d . . .
H22 H 0.7522 1.1719 0.6396 0.031 Uiso 1 1 calc R . .
C23 C 0.6801(3) 0.9929(2) 0.66871(17) 0.0222(6) Uani 1 1 d . . .
C24 C 0.2923(3) 0.8210(3) 0.66138(18) 0.0300(6) Uani 1 1 d . . .
H24 H 0.3227 0.7564 0.6933 0.036 Uiso 1 1 calc R . .
C25 C 0.1819(3) 0.7326(3) 0.5548(2) 0.0644(11) Uani 1 1 d . . .
H25A H 0.1514 0.7933 0.5207 0.097 Uiso 1 1 calc R . .
H25B H 0.0978 0.6679 0.5612 0.097 Uiso 1 1 calc R . .
H25C H 0.2254 0.6798 0.5136 0.097 Uiso 1 1 calc R . .
C26 C 0.2236(3) 0.8959(3) 0.7296(2) 0.0462(8) Uani 1 1 d . . .
H26A H 0.2954 0.9507 0.7986 0.069 Uiso 1 1 calc R . .
H26B H 0.1415 0.8271 0.7349 0.069 Uiso 1 1 calc R . .
H26C H 0.1898 0.9581 0.6992 0.069 Uiso 1 1 calc R . .
C27 C 0.8215(3) 0.9696(3) 0.68836(19) 0.0307(6) Uani 1 1 d . . .
H27 H 0.8178 0.9064 0.7294 0.037 Uiso 1 1 calc R . .
C28 C 0.8358(4) 0.8943(4) 0.5876(2) 0.0716(12) Uani 1 1 d . . .
H28A H 0.7476 0.8116 0.5472 0.107 Uiso 1 1 calc R . .
H28B H 0.9190 0.8657 0.6022 0.107 Uiso 1 1 calc R . .
H28C H 0.8501 0.9568 0.5483 0.107 Uiso 1 1 calc R . .
C29 C 0.9531(3) 1.1023(3) 0.7515(2) 0.0509(9) Uani 1 1 d . . .
H29A H 0.9700 1.1603 0.7092 0.076 Uiso 1 1 calc R . .
H29B H 1.0380 1.0784 0.7738 0.076 Uiso 1 1 calc R . .
H29C H 0.9362 1.1537 0.8122 0.076 Uiso 1 1 calc R . .
C3A C 0.689(2) 0.776(2) 0.9689(13) 0.016(5) Uiso 0.110(3) 1 d PD A 2
H3A1 H 0.6050 0.6946 0.9584 0.024 Uiso 0.110(3) 1 calc PR A 2
H3A2 H 0.7171 0.8446 1.0381 0.024 Uiso 0.110(3) 1 calc PR A 2
H3A3 H 0.7695 0.7472 0.9621 0.024 Uiso 0.110(3) 1 calc PR A 2
C4A C 0.7902(19) 0.966(2) 0.9085(16) 0.026(6) Uiso 0.110(3) 1 d PD A 2
H4A1 H 0.8540 0.9301 0.8776 0.039 Uiso 0.110(3) 1 calc PR A 2
H4A2 H 0.8393 1.0125 0.9832 0.039 Uiso 0.110(3) 1 calc PR A 2
H4A3 H 0.7663 1.0322 0.8783 0.039 Uiso 0.110(3) 1 calc PR A 2
C5A C 0.530(2) 0.896(3) 0.9006(19) 0.041(7) Uiso 0.110(3) 1 d PD A 2
H5A1 H 0.5167 0.9502 0.8557 0.061 Uiso 0.110(3) 1 calc PR A 2
H5A2 H 0.5579 0.9556 0.9727 0.061 Uiso 0.110(3) 1 calc PR A 2
H5A3 H 0.4398 0.8172 0.8821 0.061 Uiso 0.110(3) 1 calc PR 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 87.15(7) . 2_666
O1 Mn1 N1 103.35(7) . .
O1 Mn1 N1 169.39(8) 2_666 .
O1 Mn1 N2 167.82(7) . .
O1 Mn1 N2 104.75(7) 2_666 .
N1 Mn1 N2 64.83(8) . .
Mn1 O1 Mn1 92.85(7) . 2_666
C1 N1 C6 131.20(19) . .
C1 N1 Mn1 94.86(14) . .
C6 N1 Mn1 133.45(15) . .
N2 C1 N1 106.32(18) . .
N2 C1 C2 127.8(2) . .
N1 C1 C2 125.9(2) . .
C1 N2 C18 131.58(18) . .
C1 N2 Mn1 93.99(14) . .
C18 N2 Mn1 133.82(13) . .
C5A C2 C4 139.6(10) . .
C5A C2 C1 110.1(10) . .
C4 C2 C1 110.3(2) . .
C5A C2 C5 54.3(10) . .
C4 C2 C5 108.0(2) . .
C1 C2 C5 113.82(19) . .
C5A C2 C3 56.3(10) . .
C4 C2 C3 109.1(2) . .
C1 C2 C3 108.71(19) . .
C5 C2 C3 106.7(2) . .
C5A C2 C3A 110.5(12) . .
C4 C2 C3A 49.9(8) . .
C1 C2 C3A 114.7(8) . .
C5 C2 C3A 131.3(8) . .
C3 C2 C3A 60.5(8) . .
C5A C2 C4A 110.0(14) . .
C4 C2 C4A 58.0(9) . .
C1 C2 C4A 106.4(8) . .
C5 C2 C4A 56.7(9) . .
C3 C2 C4A 144.9(8) . .
C3A C2 C4A 104.9(12) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
C7 C6 C11 121.5(2) . .
C7 C6 N1 119.3(2) . .
C11 C6 N1 118.6(2) . .
C8 C7 C6 117.8(2) . .
C8 C7 C12 119.8(2) . .
C6 C7 C12 122.3(2) . .
C9 C8 C7 121.4(2) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 120.2(2) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 121.4(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C6 117.6(2) . .
C10 C11 C15 120.3(2) . .
C6 C11 C15 121.9(2) . .
C13 C12 C7 110.6(2) . .
C13 C12 C14 110.3(2) . .
C7 C12 C14 113.9(2) . .
C13 C12 H12 107.2 . .
C7 C12 H12 107.2 . .
C14 C12 H12 107.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 C17 113.5(2) . .
C11 C15 C16 109.61(19) . .
C17 C15 C16 110.8(2) . .
C11 C15 H15 107.5 . .
C17 C15 H15 107.5 . .
C16 C15 H15 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 121.2(2) . .
C19 C18 N2 119.2(2) . .
C23 C18 N2 119.4(2) . .
C20 C19 C18 117.7(2) . .
C20 C19 C24 120.4(2) . .
C18 C19 C24 122.0(2) . .
C21 C20 C19 122.0(2) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 119.2(2) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C21 C22 C23 121.4(2) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C23 C18 118.5(2) . .
C22 C23 C27 120.3(2) . .
C18 C23 C27 121.2(2) . .
C19 C24 C25 111.4(2) . .
C19 C24 C26 112.4(2) . .
C25 C24 C26 110.4(3) . .
C19 C24 H24 107.5 . .
C25 C24 H24 107.5 . .
C26 C24 H24 107.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C27 C28 110.6(2) . .
C23 C27 C29 113.4(2) . .
C28 C27 C29 111.4(2) . .
C23 C27 H27 107.0 . .
C28 C27 H27 107.0 . .
C29 C27 H27 107.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
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 . .
C2 C3A H3A1 109.5 . .
C2 C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2 C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C2 C4A H4A1 109.5 . .
C2 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C2 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C2 C5A H5A1 109.5 . .
C2 C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C2 C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8106(16) .
Mn1 O1 1.8107(15) 2_666
Mn1 N1 1.9922(18) .
Mn1 N2 2.0157(18) .
O1 Mn1 1.8107(15) 2_666
N1 C1 1.345(3) .
N1 C6 1.426(3) .
C1 N2 1.339(3) .
C1 C2 1.531(3) .
N2 C18 1.426(3) .
C2 C5A 1.514(16) .
C2 C4 1.527(4) .
C2 C5 1.532(3) .
C2 C3 1.537(3) .
C2 C3A 1.544(14) .
C2 C4A 1.560(15) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.403(3) .
C6 C11 1.408(3) .
C7 C8 1.391(3) .
C7 C12 1.517(4) .
C8 C9 1.373(4) .
C8 H8 0.9500 .
C9 C10 1.374(3) .
C9 H9 0.9500 .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C15 1.512(3) .
C12 C13 1.516(3) .
C12 C14 1.523(3) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.528(3) .
C15 C16 1.530(3) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.399(3) .
C18 C23 1.402(3) .
C19 C20 1.395(3) .
C19 C24 1.510(3) .
C20 C21 1.378(3) .
C20 H20 0.9500 .
C21 C22 1.378(3) .
C21 H21 0.9500 .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C23 C27 1.514(3) .
C24 C25 1.519(4) .
C24 C26 1.527(3) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.517(4) .
C27 C29 1.519(4) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C3A H3A1 0.9800 .
C3A H3A2 0.9800 .
C3A H3A3 0.9800 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
