#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:57:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179497 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339424.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_4339424
loop_
_publ_author_name
'Ruspic, Christian'
'Harder, Sjoerd'
_publ_section_title
;
 Big ligands for stabilization of small functionalities in calcium
 chemistry.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10426
_journal_page_last               10433
_journal_paper_doi               10.1021/ic701479r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H49 Ca N5'
_chemical_formula_weight         507.81
_chemical_name_common            (DIPP-nacnac)CaNH2.(NH3)2
_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
_cell_angle_alpha                107.305(2)
_cell_angle_beta                 104.709(2)
_cell_angle_gamma                93.217(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1128(3)
_cell_length_b                   12.7164(5)
_cell_length_c                   14.2182(5)
_cell_measurement_temperature    183(2)
_cell_volume                     1505.96(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            103194
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9335
_exptl_absorpt_correction_T_min  0.9127
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0390
_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)+(0.0658P)²+0.3510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7857
_reflns_number_total             8857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701479r-file001.cif
_cod_data_source_block           hasj43a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'trclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1505.96(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339424
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
Ca Ca 0.55481(3) 0.434844(17) 0.380423(15) 0.02471(7) Uani 1 1 d .
N1 N 0.55859(9) 0.55547(7) 0.26998(6) 0.02010(15) Uani 1 1 d .
N2 N 0.50996(10) 0.29725(7) 0.20076(6) 0.02207(16) Uani 1 1 d .
N3 N 0.47423(19) 0.26021(10) 0.41805(10) 0.0529(3) Uani 1 1 d .
H105 H 0.5409 0.2107 0.4055 0.079 Uiso 1 1 calc R
H106 H 0.3781 0.2291 0.3770 0.079 Uiso 1 1 calc R
H107 H 0.4749 0.2784 0.4851 0.079 Uiso 1 1 calc R
N4 N 0.83155(13) 0.42434(11) 0.36189(9) 0.0362(2) Uani 1 1 d .
N5 N 0.33043(13) 0.49257(10) 0.43329(8) 0.0330(2) Uani 1 1 d .
C1 C 0.64691(14) 0.61773(9) 0.14080(8) 0.0266(2) Uani 1 1 d .
C2 C 0.60991(11) 0.52996(8) 0.18786(7) 0.01977(17) Uani 1 1 d .
C3 C 0.63146(11) 0.42209(8) 0.13360(7) 0.02197(18) Uani 1 1 d .
C4 C 0.56968(11) 0.31612(8) 0.13077(7) 0.02096(17) Uani 1 1 d .
C5 C 0.57235(14) 0.22249(9) 0.03576(8) 0.0298(2) Uani 1 1 d .
H5A H 0.5282 0.1518 0.0385 0.045 Uiso 1 1 calc R
H5B H 0.6784 0.2185 0.0332 0.045 Uiso 1 1 calc R
H5C H 0.5122 0.2367 -0.0258 0.045 Uiso 1 1 calc R
C6 C 0.52487(11) 0.66562(8) 0.30822(7) 0.02107(18) Uani 1 1 d .
C7 C 0.36927(12) 0.68345(9) 0.28649(8) 0.02361(19) Uani 1 1 d .
C8 C 0.33532(14) 0.79052(10) 0.32644(9) 0.0303(2) Uani 1 1 d .
C9 C 0.44963(15) 0.87836(9) 0.38658(10) 0.0331(2) Uani 1 1 d .
C10 C 0.60148(14) 0.86033(9) 0.40808(9) 0.0299(2) Uani 1 1 d .
C11 C 0.64207(12) 0.75504(8) 0.36932(8) 0.02406(19) Uani 1 1 d .
C12 C 0.24319(12) 0.58939(9) 0.21585(9) 0.0277(2) Uani 1 1 d .
C13 C 0.22865(17) 0.57706(15) 0.10374(10) 0.0436(3) Uani 1 1 d .
C14 C 0.08716(15) 0.60192(13) 0.23627(13) 0.0414(3) Uani 1 1 d .
C15 C 0.81054(13) 0.73887(9) 0.39331(9) 0.0299(2) Uani 1 1 d .
C16 C 0.86593(17) 0.72143(15) 0.49704(13) 0.0479(3) Uani 1 1 d .
C17 C 0.91481(17) 0.83434(12) 0.38880(14) 0.0447(3) Uani 1 1 d .
C18 C 0.43362(12) 0.18822(8) 0.18065(8) 0.02334(19) Uani 1 1 d .
C19 C 0.51508(12) 0.10097(9) 0.19753(8) 0.0263(2) Uani 1 1 d .
C20 C 0.43338(14) 0.00024(9) 0.18750(10) 0.0323(2) Uani 1 1 d .
C21 C 0.27479(16) -0.01708(11) 0.15850(12) 0.0402(3) Uani 1 1 d .
C22 C 0.19579(15) 0.06725(11) 0.13970(13) 0.0416(3) Uani 1 1 d .
C23 C 0.27185(13) 0.17073(9) 0.15074(10) 0.0316(2) Uani 1 1 d .
C24 C 0.68940(14) 0.11266(10) 0.22707(11) 0.0348(2) Uani 1 1 d .
C25 C 0.74616(18) 0.01820(13) 0.15543(16) 0.0517(4) Uani 1 1 d .
C26 C 0.7562(2) 0.11647(16) 0.33818(14) 0.0554(4) Uani 1 1 d .
C27 C 0.18127(15) 0.26097(11) 0.12784(13) 0.0438(3) Uani 1 1 d .
C28 C 0.1378(3) 0.2448(2) 0.0130(2) 0.0732(6) Uani 1 1 d .
C29 C 0.0394(2) 0.26775(19) 0.1665(2) 0.0696(6) Uani 1 1 d .
H1A H 0.602(2) 0.5938(18) 0.0694(18) 0.069(6) Uiso 1 1 d .
H1B H 0.754(3) 0.628(2) 0.144(2) 0.091(8) Uiso 1 1 d .
H1C H 0.614(2) 0.6830(19) 0.1673(17) 0.071(6) Uiso 1 1 d .
H3 H 0.6718(16) 0.4179(12) 0.0757(11) 0.028(3) Uiso 1 1 d .
H8 H 0.2331(18) 0.8040(13) 0.3091(11) 0.032(4) Uiso 1 1 d .
H9 H 0.425(2) 0.9504(15) 0.4134(14) 0.050(5) Uiso 1 1 d .
H10 H 0.6850(16) 0.9237(12) 0.4513(11) 0.028(3) Uiso 1 1 d .
H12 H 0.2695(18) 0.5238(14) 0.2290(12) 0.037(4) Uiso 1 1 d .
H13A H 0.320(3) 0.5632(18) 0.0901(17) 0.066(6) Uiso 1 1 d .
H13B H 0.205(2) 0.6453(17) 0.0925(15) 0.054(5) Uiso 1 1 d .
H13C H 0.145(2) 0.5223(17) 0.0607(16) 0.059(5) Uiso 1 1 d .
H14A H 0.012(2) 0.5350(15) 0.1922(14) 0.045(4) Uiso 1 1 d .
H14B H 0.041(2) 0.6639(16) 0.2150(15) 0.053(5) Uiso 1 1 d .
H14C H 0.094(2) 0.6119(17) 0.3069(17) 0.062(6) Uiso 1 1 d .
H15 H 0.8195(17) 0.6682(13) 0.3393(12) 0.034(4) Uiso 1 1 d .
H16A H 0.797(2) 0.6592(17) 0.5019(16) 0.060(5) Uiso 1 1 d .
H16B H 0.855(2) 0.7840(17) 0.5518(16) 0.054(5) Uiso 1 1 d .
H16C H 0.982(2) 0.7102(17) 0.5106(16) 0.065(6) Uiso 1 1 d .
H17A H 0.886(2) 0.8478(16) 0.3254(16) 0.055(5) Uiso 1 1 d .
H17B H 0.916(2) 0.9010(17) 0.4422(16) 0.056(5) Uiso 1 1 d .
H17C H 1.023(2) 0.8185(16) 0.3982(14) 0.052(5) Uiso 1 1 d .
H20 H 0.4903(19) -0.0600(14) 0.1993(13) 0.039(4) Uiso 1 1 d .
H21 H 0.221(2) -0.0848(16) 0.1527(15) 0.053(5) Uiso 1 1 d .
H22 H 0.088(2) 0.0535(16) 0.1169(15) 0.054(5) Uiso 1 1 d .
H24 H 0.7289(19) 0.1808(14) 0.2205(13) 0.040(4) Uiso 1 1 d .
H25A H 0.715(2) -0.0512(18) 0.1636(16) 0.060(5) Uiso 1 1 d .
H25B H 0.860(3) 0.0298(18) 0.1785(16) 0.065(6) Uiso 1 1 d .
H25C H 0.698(3) 0.016(2) 0.0795(19) 0.078(7) Uiso 1 1 d .
H26A H 0.715(2) 0.0545(18) 0.3540(16) 0.062(6) Uiso 1 1 d .
H26B H 0.866(3) 0.114(2) 0.3490(19) 0.080(7) Uiso 1 1 d .
H26C H 0.726(2) 0.1813(19) 0.3887(16) 0.062(6) Uiso 1 1 d .
H27 H 0.245(2) 0.3322(18) 0.1637(16) 0.063(6) Uiso 1 1 d .
H28A H 0.072(3) 0.299(2) -0.0032(18) 0.080(7) Uiso 1 1 d .
H28B H 0.218(3) 0.243(2) -0.011(2) 0.098(9) Uiso 1 1 d .
H28C H 0.054(3) 0.178(2) -0.015(2) 0.093(8) Uiso 1 1 d .
H29A H -0.010(3) 0.331(2) 0.1551(19) 0.081(7) Uiso 1 1 d .
H29B H 0.078(4) 0.279(3) 0.247(3) 0.154(14) Uiso 1 1 d .
H29C H -0.048(3) 0.200(2) 0.124(2) 0.099(9) Uiso 1 1 d .
H101 H 0.246(3) 0.443(2) 0.3986(19) 0.078(7) Uiso 1 1 d .
H100 H 0.307(2) 0.5560(18) 0.4192(15) 0.058(5) Uiso 1 1 d .
H102 H 0.899(3) 0.474(2) 0.400(2) 0.094(9) Uiso 1 1 d .
H103 H 0.822(3) 0.4344(19) 0.300(2) 0.073(6) Uiso 1 1 d .
H104 H 0.859(3) 0.359(2) 0.358(2) 0.093(8) 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'
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
N5 Ca N5 80.48(4) . 2_666
N5 Ca N1 97.29(3) . .
N5 Ca N1 121.27(4) 2_666 .
N5 Ca N3 82.14(4) . .
N5 Ca N3 83.35(4) 2_666 .
N1 Ca N3 155.09(4) . .
N5 Ca N2 117.44(3) . .
N5 Ca N2 155.05(3) 2_666 .
N1 Ca N2 75.85(3) . .
N3 Ca N2 82.32(3) . .
N5 Ca N4 164.35(4) . .
N5 Ca N4 87.80(4) 2_666 .
N1 Ca N4 79.91(3) . .
N3 Ca N4 106.92(5) . .
N2 Ca N4 77.03(3) . .
N5 Ca Ca 40.42(2) . 2_666
N5 Ca Ca 40.06(3) 2_666 2_666
N1 Ca Ca 115.09(2) . 2_666
N3 Ca Ca 80.47(3) . 2_666
N2 Ca Ca 153.75(2) . 2_666
N4 Ca Ca 127.10(3) . 2_666
C2 N1 C6 118.17(8) . .
C2 N1 Ca 124.71(6) . .
C6 N1 Ca 116.39(6) . .
C4 N2 C18 118.49(8) . .
C4 N2 Ca 123.82(6) . .
C18 N2 Ca 117.09(6) . .
Ca N3 H105 109.5 . .
Ca N3 H106 109.5 . .
H105 N3 H106 109.5 . .
Ca N3 H107 109.5 . .
H105 N3 H107 109.5 . .
H106 N3 H107 109.5 . .
Ca N4 H102 118.7(19) . .
Ca N4 H103 102.3(15) . .
H102 N4 H103 103(2) . .
Ca N4 H104 111.9(17) . .
H102 N4 H104 111(3) . .
H103 N4 H104 108(2) . .
Ca N5 Ca 99.52(4) . 2_666
Ca N5 H101 112.8(15) . .
Ca N5 H101 127.7(15) 2_666 .
Ca N5 H100 110.8(12) . .
Ca N5 H100 101.1(13) 2_666 .
H101 N5 H100 104.1(19) . .
C2 C1 H1A 111.6(13) . .
C2 C1 H1B 112.0(15) . .
H1A C1 H1B 101(2) . .
C2 C1 H1C 112.6(14) . .
H1A C1 H1C 107.2(18) . .
H1B C1 H1C 112(2) . .
N1 C2 C3 125.12(9) . .
N1 C2 C1 121.52(9) . .
C3 C2 C1 113.33(8) . .
C2 C3 C4 130.81(9) . .
C2 C3 H3 114.7(8) . .
C4 C3 H3 112.2(8) . .
N2 C4 C3 125.00(9) . .
N2 C4 C5 121.37(9) . .
C3 C4 C5 113.59(9) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 120.14(9) . .
C11 C6 N1 121.34(9) . .
C7 C6 N1 118.48(9) . .
C8 C7 C6 118.71(10) . .
C8 C7 C12 120.67(10) . .
C6 C7 C12 120.52(9) . .
C9 C8 C7 121.40(11) . .
C9 C8 H8 119.3(9) . .
C7 C8 H8 119.2(9) . .
C8 C9 C10 119.65(10) . .
C8 C9 H9 120.5(11) . .
C10 C9 H9 119.9(11) . .
C9 C10 C11 121.34(10) . .
C9 C10 H10 120.1(8) . .
C11 C10 H10 118.6(8) . .
C10 C11 C6 118.76(10) . .
C10 C11 C15 119.81(10) . .
C6 C11 C15 121.44(9) . .
C7 C12 C13 110.46(10) . .
C7 C12 C14 113.87(10) . .
C13 C12 C14 109.73(11) . .
C7 C12 H12 107.5(10) . .
C13 C12 H12 109.9(10) . .
C14 C12 H12 105.2(10) . .
C12 C13 H13A 109.6(13) . .
C12 C13 H13B 108.5(12) . .
H13A C13 H13B 108.8(17) . .
C12 C13 H13C 109.7(12) . .
H13A C13 H13C 113.9(18) . .
H13B C13 H13C 106.1(17) . .
C12 C14 H14A 109.9(10) . .
C12 C14 H14B 111.7(11) . .
H14A C14 H14B 103.8(15) . .
C12 C14 H14C 111.5(12) . .
H14A C14 H14C 108.9(16) . .
H14B C14 H14C 110.8(16) . .
C16 C15 C11 111.32(11) . .
C16 C15 C17 109.96(12) . .
C11 C15 C17 112.99(10) . .
C16 C15 H15 107.1(9) . .
C11 C15 H15 107.4(9) . .
C17 C15 H15 107.9(9) . .
C15 C16 H16A 111.1(12) . .
C15 C16 H16B 111.5(12) . .
H16A C16 H16B 101.7(16) . .
C15 C16 H16C 109.1(11) . .
H16A C16 H16C 114.0(16) . .
H16B C16 H16C 109.2(16) . .
C15 C17 H17A 113.4(12) . .
C15 C17 H17B 110.1(12) . .
H17A C17 H17B 108.8(16) . .
C15 C17 H17C 111.4(11) . .
H17A C17 H17C 105.3(15) . .
H17B C17 H17C 107.5(16) . .
C23 C18 C19 119.62(9) . .
C23 C18 N2 118.27(9) . .
C19 C18 N2 121.92(9) . .
C20 C19 C18 119.05(10) . .
C20 C19 C24 118.37(10) . .
C18 C19 C24 122.58(9) . .
C21 C20 C19 121.44(11) . .
C21 C20 H20 119.7(10) . .
C19 C20 H20 118.8(10) . .
C22 C21 C20 119.30(11) . .
C22 C21 H21 119.7(12) . .
C20 C21 H21 121.0(12) . .
C21 C22 C23 121.67(12) . .
C21 C22 H22 118.7(12) . .
C23 C22 H22 119.6(12) . .
C22 C23 C18 118.87(11) . .
C22 C23 C27 120.24(11) . .
C18 C23 C27 120.87(10) . .
C19 C24 C26 111.46(12) . .
C19 C24 C25 111.81(11) . .
C26 C24 C25 109.52(13) . .
C19 C24 H24 109.0(10) . .
C26 C24 H24 108.0(10) . .
C25 C24 H24 106.8(10) . .
C24 C25 H25A 109.3(12) . .
C24 C25 H25B 108.3(12) . .
H25A C25 H25B 105.7(17) . .
C24 C25 H25C 108.6(13) . .
H25A C25 H25C 110.0(18) . .
H25B C25 H25C 114.8(17) . .
C24 C26 H26A 114.0(13) . .
C24 C26 H26B 107.0(15) . .
H26A C26 H26B 107.3(19) . .
C24 C26 H26C 111.8(12) . .
H26A C26 H26C 100.6(17) . .
H26B C26 H26C 116.1(19) . .
C23 C27 C29 112.99(14) . .
C23 C27 C28 110.28(13) . .
C29 C27 C28 110.69(17) . .
C23 C27 H27 108.7(12) . .
C29 C27 H27 105.8(12) . .
C28 C27 H27 108.1(12) . .
C27 C28 H28A 110.8(14) . .
C27 C28 H28B 112.4(19) . .
H28A C28 H28B 114(2) . .
C27 C28 H28C 101.0(15) . .
H28A C28 H28C 96.8(19) . .
H28B C28 H28C 120(2) . .
C27 C29 H29A 109.5(14) . .
C27 C29 H29B 107(2) . .
H29A C29 H29B 110(2) . .
C27 C29 H29C 113.3(15) . .
H29A C29 H29C 103(2) . .
H29B C29 H29C 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca N5 2.4301(11) .
Ca N5 2.4478(10) 2_666
Ca N1 2.5049(8) .
Ca N3 2.5456(12) .
Ca N2 2.5464(9) .
Ca N4 2.6080(12) .
Ca Ca 3.7235(4) 2_666
N1 C2 1.3252(12) .
N1 C6 1.4256(12) .
N2 C4 1.3215(12) .
N2 C18 1.4294(12) .
N3 H105 0.9100 .
N3 H106 0.9100 .
N3 H107 0.9100 .
N4 H102 0.81(3) .
N4 H103 0.90(3) .
N4 H104 0.87(3) .
N5 Ca 2.4478(10) 2_666
N5 H101 0.89(3) .
N5 H100 0.91(2) .
C1 C2 1.5244(13) .
C1 H1A 0.94(2) .
C1 H1B 0.96(3) .
C1 H1C 0.91(2) .
C2 C3 1.4116(13) .
C3 C4 1.4163(14) .
C3 H3 0.972(14) .
C4 C5 1.5186(14) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.4118(14) .
C6 C7 1.4187(14) .
C7 C8 1.3959(14) .
C7 C12 1.5181(15) .
C8 C9 1.3831(18) .
C8 H8 0.940(15) .
C9 C10 1.3869(17) .
C9 H9 0.946(19) .
C10 C11 1.3976(14) .
C10 H10 1.003(15) .
C11 C15 1.5254(15) .
C12 C13 1.5248(18) .
C12 C14 1.5293(16) .
C12 H12 0.938(16) .
C13 H13A 0.92(2) .
C13 H13B 0.96(2) .
C13 H13C 0.94(2) .
C14 H14A 0.990(18) .
C14 H14B 1.000(19) .
C14 H14C 0.96(2) .
C15 C16 1.5192(19) .
C15 C17 1.5260(18) .
C15 H15 1.016(16) .
C16 H16A 1.01(2) .
C16 H16B 0.96(2) .
C16 H16C 1.05(2) .
C17 H17A 0.94(2) .
C17 H17B 0.95(2) .
C17 H17C 0.997(19) .
C18 C23 1.4114(15) .
C18 C19 1.4142(15) .
C19 C20 1.3949(15) .
C19 C24 1.5230(16) .
C20 C21 1.3837(18) .
C20 H20 0.980(17) .
C21 C22 1.378(2) .
C21 H21 0.940(19) .
C22 C23 1.3986(16) .
C22 H22 0.940(19) .
C23 C27 1.5154(17) .
C24 C26 1.527(2) .
C24 C25 1.535(2) .
C24 H24 0.960(17) .
C25 H25A 0.96(2) .
C25 H25B 1.00(2) .
C25 H25C 1.05(2) .
C26 H26A 0.96(2) .
C26 H26B 0.97(2) .
C26 H26C 1.02(2) .
C27 C29 1.525(2) .
C27 C28 1.526(3) .
C27 H27 0.97(2) .
C28 H28A 0.98(3) .
C28 H28B 0.88(3) .
C28 H28C 1.02(3) .
C29 H29A 0.98(3) .
C29 H29B 1.07(4) .
C29 H29C 1.05(3) .
