#------------------------------------------------------------------------------
#$Date: 2019-07-10 03:10:41 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123804.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_7123804
loop_
_publ_author_name
'Zheng, Xizhou'
'Huang, Jiasu'
'Yao, Yingming'
'Xu, Xin'
_publ_section_title
;
 Stoichiometric reactions and catalytic dehydrogenations of amine-boranes
 with calcium aryloxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04698D
_journal_year                    2019
_chemical_formula_sum            'C66 H102 Ca2 N6 O2'
_chemical_formula_weight         1091.7
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.7850(10)
_cell_angle_beta                 107.2320(10)
_cell_angle_gamma                110.1830(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6129(5)
_cell_length_b                   12.0953(5)
_cell_length_c                   13.3673(5)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.56
_cell_volume                     1603.75(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25631
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.107
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6605
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0507
_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)+(0.0412P)²+0.9028P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4999
_reflns_number_total             7366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04698d2.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        1603.75(11)
_cod_database_code               7123804
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ca1 Ca 0.48791(4) 0.54061(4) 0.66885(4) 0.01630(12) Uani 1 1 d . .
N1 N 0.54036(17) 0.72299(17) 0.60954(14) 0.0168(4) Uani 1 1 d . .
N2 N 0.70214(18) 0.58280(17) 0.66037(15) 0.0185(4) Uani 1 1 d . .
N3 N 0.62749(19) 0.48807(18) 0.82259(15) 0.0207(4) Uani 1 1 d . .
O1 O 0.33566(15) 0.51246(14) 0.73422(12) 0.0205(3) Uani 1 1 d . .
C1 C 0.6605(2) 0.6634(2) 0.50712(18) 0.0187(5) Uani 1 1 d . U
C2 C 0.5990(2) 0.7385(2) 0.53925(17) 0.0171(5) Uani 1 1 d . U
C3 C 0.6146(2) 0.8470(2) 0.49334(19) 0.0242(5) Uani 1 1 d . U
H3A H 0.5320 0.8582 0.4744 0.036 Uiso 1 1 calc R U
H3B H 0.6342 0.8305 0.4273 0.036 Uiso 1 1 calc R U
H3C H 0.6876 0.9221 0.5487 0.036 Uiso 1 1 calc R U
C4 C 0.5169(2) 0.8245(2) 0.65844(17) 0.0182(4) Uani 1 1 d . U
C5 C 0.3983(2) 0.8361(2) 0.61104(18) 0.0203(5) Uani 1 1 d . U
C6 C 0.3826(2) 0.9363(2) 0.66399(19) 0.0251(5) Uani 1 1 d . U
H6 H 0.3030 0.9456 0.6325 0.030 Uiso 1 1 calc R U
C7 C 0.4798(3) 1.0222(2) 0.7609(2) 0.0283(5) Uani 1 1 d . U
H7 H 0.4676 1.0906 0.7951 0.034 Uiso 1 1 calc R U
C8 C 0.5949(2) 1.0083(2) 0.80805(19) 0.0261(5) Uani 1 1 d . U
H8 H 0.6609 1.0668 0.8756 0.031 Uiso 1 1 calc R U
C9 C 0.6163(2) 0.9104(2) 0.75881(18) 0.0201(5) Uani 1 1 d . U
C10 C 0.7449(2) 0.8981(2) 0.81274(19) 0.0287(6) Uani 1 1 d . U
H10 H 0.7323 0.8134 0.7753 0.034 Uiso 1 1 calc R U
C11 C 0.8595(3) 0.9894(5) 0.7978(3) 0.0960(15) Uani 1 1 d . U
H11A H 0.8747 1.0736 0.8341 0.144 Uiso 1 1 calc R U
H11B H 0.8392 0.9780 0.7191 0.144 Uiso 1 1 calc R U
H11C H 0.9394 0.9764 0.8302 0.144 Uiso 1 1 calc R U
C12 C 0.7799(3) 0.9113(3) 0.9331(2) 0.0475(8) Uani 1 1 d . U
H12A H 0.8571 0.8929 0.9611 0.071 Uiso 1 1 calc R U
H12B H 0.7043 0.8535 0.9435 0.071 Uiso 1 1 calc R U
H12C H 0.8010 0.9961 0.9731 0.071 Uiso 1 1 calc R U
C13 C 0.2860(2) 0.7430(2) 0.50571(19) 0.0246(5) Uani 1 1 d . U
H13 H 0.3130 0.6767 0.4805 0.030 Uiso 1 1 calc R U
C14 C 0.2576(3) 0.8022(2) 0.4138(2) 0.0326(6) Uani 1 1 d . U
H14A H 0.2236 0.8627 0.4343 0.049 Uiso 1 1 calc R U
H14B H 0.1912 0.7380 0.3455 0.049 Uiso 1 1 calc R U
H14C H 0.3397 0.8438 0.4029 0.049 Uiso 1 1 calc R U
C15 C 0.1586(2) 0.6827(2) 0.5259(2) 0.0333(6) Uani 1 1 d . U
H15A H 0.1735 0.6361 0.5779 0.050 Uiso 1 1 calc R U
H15B H 0.0864 0.6265 0.4563 0.050 Uiso 1 1 calc R U
H15C H 0.1344 0.7470 0.5564 0.050 Uiso 1 1 calc R U
C16 C 0.7330(2) 0.6141(2) 0.58007(17) 0.0182(5) Uani 1 1 d . U
C17 C 0.8545(2) 0.6112(2) 0.5617(2) 0.0265(5) Uani 1 1 d . U
H17A H 0.9297 0.6923 0.6004 0.040 Uiso 1 1 calc R U
H17B H 0.8364 0.5913 0.4829 0.040 Uiso 1 1 calc R U
H17C H 0.8762 0.5482 0.5899 0.040 Uiso 1 1 calc R U
C18 C 0.7975(2) 0.5566(2) 0.74235(19) 0.0241(5) Uani 1 1 d . U
H18A H 0.8893 0.6169 0.7597 0.029 Uiso 1 1 calc R U
H18B H 0.7902 0.4726 0.7125 0.029 Uiso 1 1 calc R U
C19 C 0.7677(2) 0.5656(2) 0.84554(19) 0.0247(5) Uani 1 1 d . U
H19A H 0.8255 0.5396 0.8978 0.030 Uiso 1 1 calc R U
H19B H 0.7886 0.6528 0.8809 0.030 Uiso 1 1 calc R U
C20 C 0.5999(3) 0.3564(2) 0.7876(2) 0.0314(6) Uani 1 1 d . U
H20A H 0.6132 0.3369 0.7188 0.047 Uiso 1 1 calc R U
H20B H 0.5078 0.3059 0.7761 0.047 Uiso 1 1 calc R U
H20C H 0.6602 0.3387 0.8446 0.047 Uiso 1 1 calc R U
C21 C 0.6004(3) 0.5144(3) 0.92299(19) 0.0311(6) Uani 1 1 d . U
H21A H 0.6548 0.4918 0.9801 0.047 Uiso 1 1 calc R U
H21B H 0.5062 0.4660 0.9067 0.047 Uiso 1 1 calc R U
H21C H 0.6222 0.6026 0.9489 0.047 Uiso 1 1 calc R U
C22 C 0.2439(2) 0.4851(2) 0.77686(17) 0.0178(5) Uani 1 1 d . U
C23 C 0.1744(2) 0.3619(2) 0.77507(17) 0.0193(5) Uani 1 1 d . U
C24 C 0.0776(2) 0.3367(2) 0.81992(18) 0.0227(5) Uani 1 1 d . U
H24 H 0.0310 0.2541 0.8181 0.027 Uiso 1 1 calc R U
C25 C 0.0475(2) 0.4283(2) 0.86698(19) 0.0248(5) Uani 1 1 d . U
H25 H -0.0195 0.4089 0.8964 0.030 Uiso 1 1 calc R U
C26 C 0.1164(2) 0.5486(2) 0.87053(18) 0.0217(5) Uani 1 1 d . U
H26 H 0.0963 0.6118 0.9035 0.026 Uiso 1 1 calc R U
C27 C 0.2143(2) 0.5800(2) 0.82725(17) 0.0192(5) Uani 1 1 d . U
C28 C 0.2951(2) 0.7132(2) 0.83783(18) 0.0224(5) Uani 1 1 d . U
H28 H 0.3198 0.7133 0.7723 0.027 Uiso 1 1 calc R U
C29 C 0.4242(2) 0.7683(2) 0.9402(2) 0.0334(6) Uani 1 1 d . U
H29A H 0.4032 0.7716 1.0062 0.050 Uiso 1 1 calc R U
H29B H 0.4793 0.8521 0.9433 0.050 Uiso 1 1 calc R U
H29C H 0.4727 0.7166 0.9367 0.050 Uiso 1 1 calc R U
C30 C 0.2213(3) 0.7957(2) 0.8411(2) 0.0338(6) Uani 1 1 d . U
H30A H 0.1390 0.7604 0.7755 0.051 Uiso 1 1 calc R U
H30B H 0.2775 0.8785 0.8430 0.051 Uiso 1 1 calc R U
H30C H 0.2001 0.8013 0.9070 0.051 Uiso 1 1 calc R U
C31 C 0.2042(2) 0.2579(2) 0.72553(18) 0.0216(5) Uani 1 1 d . U
H31 H 0.2813 0.2954 0.7044 0.026 Uiso 1 1 calc R U
C32 C 0.2440(3) 0.1898(2) 0.8070(2) 0.0295(6) Uani 1 1 d . U
H32A H 0.3239 0.2481 0.8708 0.044 Uiso 1 1 calc R U
H32B H 0.2622 0.1237 0.7712 0.044 Uiso 1 1 calc R U
H32C H 0.1713 0.1541 0.8312 0.044 Uiso 1 1 calc R U
C33 C 0.0872(2) 0.1647(2) 0.6209(2) 0.0292(6) Uani 1 1 d . U
H33A H 0.0115 0.1226 0.6397 0.044 Uiso 1 1 calc R U
H33B H 0.1133 0.1036 0.5875 0.044 Uiso 1 1 calc R U
H33C H 0.0620 0.2083 0.5688 0.044 Uiso 1 1 calc R U
H1 H 0.702(2) 0.688(2) 0.4585(19) 0.021(6) 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'
Ca Ca 0.2262 0.3064 '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 Ca1 N2 160.24(6) . .
O1 Ca1 N1 113.32(6) . .
N2 Ca1 N1 75.55(6) . .
O1 Ca1 N3 91.91(6) . .
N2 Ca1 N3 70.00(6) . .
N1 Ca1 N3 130.69(6) . .
O1 Ca1 C1 94.26(7) . 2_666
N2 Ca1 C1 99.12(7) . 2_666
N1 Ca1 C1 110.02(6) . 2_666
N3 Ca1 C1 109.38(7) . 2_666
C2 N1 C4 117.42(18) . .
C2 N1 Ca1 122.85(14) . .
C4 N1 Ca1 119.54(13) . .
C16 N2 C18 117.87(18) . .
C16 N2 Ca1 123.39(14) . .
C18 N2 Ca1 118.26(13) . .
C20 N3 C21 108.76(19) . .
C20 N3 C19 110.19(18) . .
C21 N3 C19 109.56(19) . .
C20 N3 Ca1 110.02(14) . .
C21 N3 Ca1 111.64(14) . .
C19 N3 Ca1 106.66(13) . .
C22 O1 Ca1 174.02(14) . .
C2 C1 C16 123.98(19) . .
C2 C1 Ca1 118.41(15) . 2_666
C16 C1 Ca1 99.71(14) . 2_666
C2 C1 H1 113.7(14) . .
C16 C1 H1 111.3(14) . .
Ca1 C1 H1 81.1(14) 2_666 .
N1 C2 C1 123.8(2) . .
N1 C2 C3 121.0(2) . .
C1 C2 C3 115.02(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C9 120.7(2) . .
C5 C4 N1 121.7(2) . .
C9 C4 N1 117.49(19) . .
C6 C5 C4 118.3(2) . .
C6 C5 C13 119.0(2) . .
C4 C5 C13 122.7(2) . .
C7 C6 C5 121.7(2) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 119.5(2) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C7 C8 C9 121.4(2) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 118.4(2) . .
C8 C9 C10 120.1(2) . .
C4 C9 C10 121.5(2) . .
C11 C10 C12 109.2(2) . .
C11 C10 C9 111.6(2) . .
C12 C10 C9 113.2(2) . .
C11 C10 H10 107.5 . .
C12 C10 H10 107.5 . .
C9 C10 H10 107.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 C14 112.0(2) . .
C5 C13 C15 110.9(2) . .
C14 C13 C15 109.3(2) . .
C5 C13 H13 108.2 . .
C14 C13 H13 108.2 . .
C15 C13 H13 108.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C1 122.74(19) . .
N2 C16 C17 122.6(2) . .
C1 C16 C17 114.52(19) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 C19 109.03(18) . .
N2 C18 H18A 109.9 . .
C19 C18 H18A 109.9 . .
N2 C18 H18B 109.9 . .
C19 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
N3 C19 C18 112.29(19) . .
N3 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
N3 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1 C22 C23 121.1(2) . .
O1 C22 C27 120.2(2) . .
C23 C22 C27 118.67(19) . .
C24 C23 C22 119.3(2) . .
C24 C23 C31 119.6(2) . .
C22 C23 C31 121.07(19) . .
C25 C24 C23 121.9(2) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 118.9(2) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 122.0(2) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C26 C27 C22 119.1(2) . .
C26 C27 C28 121.5(2) . .
C22 C27 C28 119.25(19) . .
C27 C28 C30 114.3(2) . .
C27 C28 C29 109.89(19) . .
C30 C28 C29 109.7(2) . .
C27 C28 H28 107.6 . .
C30 C28 H28 107.6 . .
C29 C28 H28 107.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C23 C31 C32 112.59(19) . .
C23 C31 C33 111.97(19) . .
C32 C31 C33 109.5(2) . .
C23 C31 H31 107.5 . .
C32 C31 H31 107.5 . .
C33 C31 H31 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.1464(15) .
Ca1 N2 2.4027(18) .
Ca1 N1 2.4123(18) .
Ca1 N3 2.5369(18) .
Ca1 C1 2.699(2) 2_666
N1 C2 1.317(3) .
N1 C4 1.439(3) .
N2 C16 1.302(3) .
N2 C18 1.473(3) .
N3 C20 1.471(3) .
N3 C21 1.475(3) .
N3 C19 1.475(3) .
O1 C22 1.323(2) .
C1 C2 1.420(3) .
C1 C16 1.440(3) .
C1 Ca1 2.699(2) 2_666
C1 H1 0.95(2) .
C2 C3 1.519(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.402(3) .
C4 C9 1.412(3) .
C5 C6 1.392(3) .
C5 C13 1.520(3) .
C6 C7 1.378(3) .
C6 H6 0.9500 .
C7 C8 1.380(3) .
C7 H7 0.9500 .
C8 C9 1.389(3) .
C8 H8 0.9500 .
C9 C10 1.526(3) .
C10 C11 1.500(4) .
C10 C12 1.503(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.534(3) .
C13 C15 1.534(3) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.513(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.514(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.421(3) .
C22 C27 1.426(3) .
C23 C24 1.393(3) .
C23 C31 1.514(3) .
C24 C25 1.381(3) .
C24 H24 0.9500 .
C25 C26 1.383(3) .
C25 H25 0.9500 .
C26 C27 1.392(3) .
C26 H26 0.9500 .
C27 C28 1.516(3) .
C28 C30 1.526(3) .
C28 C29 1.533(3) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.532(3) .
C31 C33 1.535(3) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
