#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:29:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178653 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/64/4076429.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_4076429
loop_
_publ_author_name
'Panda, Tarun K.'
'Yamamoto, Keishi'
'Yamamoto, Koji'
'Kaneko, Hiroshi'
'Yang, Yi'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Preparation and Structure of Iminopyrrolyl and Amidopyrrolyl Complexes of
 Group 2 Metals
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              2268
_journal_paper_doi               10.1021/om201210y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C34 H42 Ca N4 O2'
_chemical_formula_sum            'C34 H42 Ca N4 O2'
_chemical_formula_weight         578.38
_chemical_name_common            2b
_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                91.323(5)
_cell_angle_beta                 93.428(5)
_cell_angle_gamma                104.213(5)
_cell_formula_units_Z            2
_cell_length_a                   9.464(5)
_cell_length_b                   12.651(5)
_cell_length_c                   13.610(5)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.0
_cell_volume                     1575.6(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1798
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20049
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2305
_reflns_number_gt                2581
_reflns_number_total             5410
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om201210y_si_002.cif
_cod_data_source_block           2b
_cod_database_code               4076429
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
Ca1 Ca 0.5000 0.5000 0.0000 0.0374(4) Uani 1 2 d S
Ca2 Ca 0.5000 0.0000 0.5000 0.0464(5) Uani 1 2 d S
O1 O 0.5118(4) 0.3168(3) -0.0109(3) 0.0521(10) Uani 1 1 d .
N1 N 0.2951(5) 0.4449(3) 0.0989(3) 0.0410(11) Uani 1 1 d .
N2 N 0.2731(4) 0.4495(3) -0.1054(3) 0.0351(10) Uani 1 1 d .
N3 N 0.6131(5) 0.1573(4) 0.6011(3) 0.0519(13) Uani 1 1 d .
N4 N 0.7431(5) 0.0866(4) 0.4426(3) 0.0469(12) Uani 1 1 d .
C1 C 0.2679(6) 0.4208(4) 0.1926(4) 0.0454(14) Uani 1 1 d .
H1 H 0.3383 0.4420 0.2467 0.054 Uiso 1 1 calc R
C2 C 0.1243(6) 0.3608(5) 0.2016(4) 0.0469(15) Uani 1 1 d .
H2 H 0.0807 0.3344 0.2602 0.056 Uiso 1 1 calc R
C3 C 0.0582(6) 0.3478(4) 0.1059(4) 0.0427(14) Uani 1 1 d .
H3 H -0.0398 0.3105 0.0865 0.051 Uiso 1 1 calc R
C4 C 0.1639(5) 0.4002(4) 0.0446(4) 0.0365(13) Uani 1 1 d .
C5 C 0.1548(5) 0.4097(4) -0.0613(4) 0.0346(12) Uani 1 1 d .
C6 C 0.0056(5) 0.3700(4) -0.1147(4) 0.0420(14) Uani 1 1 d .
H6A H -0.0407 0.4310 -0.1211 0.063 Uiso 1 1 calc R
H6B H -0.0551 0.3128 -0.0773 0.063 Uiso 1 1 calc R
H6C H 0.0160 0.3405 -0.1804 0.063 Uiso 1 1 calc R
C7 C 0.2686(5) 0.4581(4) -0.2097(4) 0.0362(13) Uani 1 1 d .
C8 C 0.3524(5) 0.4050(4) -0.2624(4) 0.0414(14) Uani 1 1 d .
H8 H 0.4092 0.3629 -0.2288 0.050 Uiso 1 1 calc R
C9 C 0.3549(6) 0.4120(5) -0.3639(4) 0.0461(14) Uani 1 1 d .
H9 H 0.4105 0.3724 -0.3989 0.055 Uiso 1 1 calc R
C10 C 0.2781(6) 0.4757(5) -0.4152(4) 0.0472(15) Uani 1 1 d .
C11 C 0.1976(6) 0.5305(5) -0.3619(4) 0.0513(16) Uani 1 1 d .
H11 H 0.1434 0.5745 -0.3953 0.062 Uiso 1 1 calc R
C12 C 0.1937(6) 0.5232(5) -0.2604(4) 0.0485(15) Uani 1 1 d .
H12 H 0.1388 0.5633 -0.2254 0.058 Uiso 1 1 calc R
C13 C 0.2810(7) 0.4849(5) -0.5262(4) 0.0621(18) Uani 1 1 d .
H13A H 0.1846 0.4491 -0.5574 0.093 Uiso 1 1 calc R
H13B H 0.3542 0.4496 -0.5504 0.093 Uiso 1 1 calc R
H13C H 0.3061 0.5621 -0.5423 0.093 Uiso 1 1 calc R
C14 C 0.3925(6) 0.2204(4) -0.0310(4) 0.0542(16) Uani 1 1 d .
H14A H 0.3415 0.2244 -0.0959 0.065 Uiso 1 1 calc R
H14B H 0.3211 0.2139 0.0202 0.065 Uiso 1 1 calc R
C15 C 0.4600(6) 0.1240(5) -0.0304(5) 0.0601(17) Uani 1 1 d .
H15A H 0.4196 0.0731 -0.0872 0.072 Uiso 1 1 calc R
H15B H 0.4414 0.0840 0.0311 0.072 Uiso 1 1 calc R
C16 C 0.6220(6) 0.1725(5) -0.0372(5) 0.0616(17) Uani 1 1 d .
H16A H 0.6804 0.1291 -0.0009 0.074 Uiso 1 1 calc R
H16B H 0.6478 0.1761 -0.1066 0.074 Uiso 1 1 calc R
C17 C 0.6469(6) 0.2839(5) 0.0092(4) 0.0527(16) Uani 1 1 d .
H17A H 0.6695 0.2826 0.0811 0.063 Uiso 1 1 calc R
H17B H 0.7292 0.3350 -0.0197 0.063 Uiso 1 1 calc R
C18 C 0.5875(6) 0.2138(5) 0.6810(4) 0.0510(16) Uani 1 1 d .
H18 H 0.4977 0.1983 0.7119 0.061 Uiso 1 1 calc R
C19 C 0.7080(6) 0.2972(5) 0.7123(4) 0.0538(16) Uani 1 1 d .
H19 H 0.7155 0.3473 0.7666 0.065 Uiso 1 1 calc R
C20 C 0.8150(6) 0.2928(5) 0.6488(4) 0.0472(15) Uani 1 1 d .
H20 H 0.9108 0.3393 0.6512 0.057 Uiso 1 1 calc R
C21 C 0.7557(6) 0.2071(4) 0.5804(4) 0.0407(13) Uani 1 1 d .
C22 C 0.8201(6) 0.1678(4) 0.4992(4) 0.0434(14) Uani 1 1 d .
C23 C 0.9782(6) 0.2231(5) 0.4841(4) 0.0540(16) Uani 1 1 d .
H23A H 0.9822 0.2752 0.4316 0.081 Uiso 1 1 calc R
H23B H 1.0296 0.1679 0.4655 0.081 Uiso 1 1 calc R
H23C H 1.0249 0.2617 0.5454 0.081 Uiso 1 1 calc R
C24 C 0.8051(6) 0.0470(5) 0.3605(4) 0.0446(14) Uani 1 1 d .
C25 C 0.8155(6) -0.0605(5) 0.3597(4) 0.0531(16) Uani 1 1 d .
H25 H 0.7797 -0.1057 0.4122 0.064 Uiso 1 1 calc R
C26 C 0.8779(6) -0.1028(5) 0.2826(4) 0.0524(15) Uani 1 1 d .
H26 H 0.8886 -0.1754 0.2845 0.063 Uiso 1 1 calc R
C27 C 0.9248(6) -0.0396(5) 0.2026(4) 0.0498(15) Uani 1 1 d .
C28 C 0.9057(6) 0.0641(5) 0.2020(4) 0.0519(16) Uani 1 1 d .
H28 H 0.9338 0.1074 0.1470 0.062 Uiso 1 1 calc R
C29 C 0.8460(5) 0.1082(5) 0.2797(4) 0.0463(14) Uani 1 1 d .
H29 H 0.8336 0.1803 0.2769 0.056 Uiso 1 1 calc R
C30 C 0.9982(7) -0.0839(5) 0.1207(4) 0.0638(18) Uani 1 1 d .
H30A H 1.0361 -0.0254 0.0761 0.096 Uiso 1 1 calc R
H30B H 0.9270 -0.1431 0.0840 0.096 Uiso 1 1 calc R
H30C H 1.0790 -0.1117 0.1490 0.096 Uiso 1 1 calc R
O2 O 0.6144(4) -0.1129(3) 0.5976(3) 0.0618(12) Uani 1 1 d .
C32 C 0.5355(7) -0.2045(6) 0.7384(5) 0.0682(19) Uani 1 1 d .
H32A H 0.5318 -0.2737 0.7718 0.082 Uiso 1 1 calc R
H32B H 0.4499 -0.1772 0.7546 0.082 Uiso 1 1 calc R
C31 C 0.5412(7) -0.2193(5) 0.6286(5) 0.0684(19) Uani 1 1 d .
H31A H 0.5967 -0.2737 0.6129 0.082 Uiso 1 1 calc R
H31B H 0.4416 -0.2433 0.5961 0.082 Uiso 1 1 calc R
C33 C 0.6781(7) -0.1199(6) 0.7670(5) 0.079(2) Uani 1 1 d .
H33A H 0.6609 -0.0618 0.8113 0.095 Uiso 1 1 calc R
H33B H 0.7499 -0.1544 0.8008 0.095 Uiso 1 1 calc R
C34 C 0.7320(6) -0.0740(6) 0.6714(4) 0.0657(19) Uani 1 1 d .
H34A H 0.7587 0.0067 0.6763 0.079 Uiso 1 1 calc R
H34B H 0.8191 -0.0992 0.6547 0.079 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 0.0030 0.0020 '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'
Ca Ca 0.2260 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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 Ca1 O1 180.0 2_665 .
O1 Ca1 N1 88.38(14) 2_665 2_665
O1 Ca1 N1 91.62(14) . 2_665
O1 Ca1 N1 91.62(14) 2_665 .
O1 Ca1 N1 88.38(14) . .
N1 Ca1 N1 180.0(2) 2_665 .
O1 Ca1 N2 91.59(13) 2_665 .
O1 Ca1 N2 88.41(13) . .
N1 Ca1 N2 110.01(14) 2_665 .
N1 Ca1 N2 69.99(14) . .
O1 Ca1 N2 88.41(13) 2_665 2_665
O1 Ca1 N2 91.59(13) . 2_665
N1 Ca1 N2 69.99(14) 2_665 2_665
N1 Ca1 N2 110.01(14) . 2_665
N2 Ca1 N2 180.0 . 2_665
O2 Ca2 N3 92.03(15) . .
O2 Ca2 N4 87.94(15) . .
N3 Ca2 N4 69.94(15) . .
C17 O1 C14 109.3(4) . .
C17 O1 Ca1 122.4(3) . .
C14 O1 Ca1 128.1(3) . .
C1 N1 C4 105.1(4) . .
C1 N1 Ca1 139.2(4) . .
C4 N1 Ca1 113.8(3) . .
C5 N2 C7 120.8(4) . .
C5 N2 Ca1 116.0(3) . .
C7 N2 Ca1 123.1(3) . .
C18 N3 C21 104.9(4) . .
C18 N3 Ca2 140.1(4) . .
C21 N3 Ca2 114.8(3) . .
C22 N4 C24 120.6(5) . .
C22 N4 Ca2 114.7(4) . .
C24 N4 Ca2 124.4(3) . .
N1 C1 C2 112.4(5) . .
N1 C1 H1 123.8 . .
C2 C1 H1 123.8 . .
C3 C2 C1 105.4(5) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.3 . .
C4 C3 C2 106.7(4) . .
C4 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
N1 C4 C3 110.5(4) . .
N1 C4 C5 119.8(4) . .
C3 C4 C5 129.7(4) . .
N2 C5 C4 119.3(4) . .
N2 C5 C6 123.5(4) . .
C4 C5 C6 117.2(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 117.9(5) . .
C8 C7 N2 118.2(5) . .
C12 C7 N2 123.7(5) . .
C7 C8 C9 120.9(5) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 121.3(5) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C9 117.5(5) . .
C11 C10 C13 120.6(6) . .
C9 C10 C13 121.8(5) . .
C10 C11 C12 121.5(5) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C7 C12 C11 120.8(5) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1 C14 C15 106.5(5) . .
O1 C14 H14A 110.4 . .
C15 C14 H14A 110.4 . .
O1 C14 H14B 110.4 . .
C15 C14 H14B 110.4 . .
H14A C14 H14B 108.6 . .
C14 C15 C16 105.0(5) . .
C14 C15 H15A 110.7 . .
C16 C15 H15A 110.7 . .
C14 C15 H15B 110.7 . .
C16 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C17 C16 C15 103.9(5) . .
C17 C16 H16A 111.0 . .
C15 C16 H16A 111.0 . .
C17 C16 H16B 111.0 . .
C15 C16 H16B 111.0 . .
H16A C16 H16B 109.0 . .
O1 C17 C16 105.7(4) . .
O1 C17 H17A 110.6 . .
C16 C17 H17A 110.6 . .
O1 C17 H17B 110.6 . .
C16 C17 H17B 110.6 . .
H17A C17 H17B 108.7 . .
N3 C18 C19 111.9(5) . .
N3 C18 H18 124.0 . .
C19 C18 H18 124.0 . .
C20 C19 C18 106.2(5) . .
C20 C19 H19 126.9 . .
C18 C19 H19 126.9 . .
C19 C20 C21 107.0(5) . .
C19 C20 H20 126.5 . .
C21 C20 H20 126.5 . .
N3 C21 C20 109.9(5) . .
N3 C21 C22 120.3(5) . .
C20 C21 C22 129.8(5) . .
N4 C22 C21 119.8(5) . .
N4 C22 C23 123.0(5) . .
C21 C22 C23 117.2(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C29 C24 C25 118.7(5) . .
C29 C24 N4 123.1(5) . .
C25 C24 N4 118.0(5) . .
C24 C25 C26 120.4(6) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 120.7(6) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 117.9(5) . .
C28 C27 C30 121.3(6) . .
C26 C27 C30 120.8(6) . .
C27 C28 C29 121.9(6) . .
C27 C28 H28 119.0 . .
C29 C28 H28 119.0 . .
C24 C29 C28 120.0(6) . .
C24 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 O2 C31 104.5(4) . .
C34 O2 Ca2 125.0(4) . .
C31 O2 Ca2 124.4(3) . .
C31 C32 C33 102.6(5) . .
C31 C32 H32A 111.2 . .
C33 C32 H32A 111.2 . .
C31 C32 H32B 111.2 . .
C33 C32 H32B 111.2 . .
H32A C32 H32B 109.2 . .
O2 C31 C32 104.4(5) . .
O2 C31 H31A 110.9 . .
C32 C31 H31A 110.9 . .
O2 C31 H31B 110.9 . .
C32 C31 H31B 110.9 . .
H31A C31 H31B 108.9 . .
C34 C33 C32 105.1(5) . .
C34 C33 H33A 110.7 . .
C32 C33 H33A 110.7 . .
C34 C33 H33B 110.7 . .
C32 C33 H33B 110.7 . .
H33A C33 H33B 108.8 . .
O2 C34 C33 106.6(5) . .
O2 C34 H34A 110.4 . .
C33 C34 H34A 110.4 . .
O2 C34 H34B 110.4 . .
C33 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.349(4) 2_665
Ca1 O1 2.349(4) .
Ca1 N1 2.398(4) 2_665
Ca1 N1 2.398(4) .
Ca1 N2 2.448(4) .
Ca1 N2 2.448(4) 2_665
Ca2 O2 2.377(4) .
Ca2 N3 2.377(4) .
Ca2 N4 2.474(5) .
O1 C17 1.452(6) .
O1 C14 1.452(6) .
N1 C1 1.343(6) .
N1 C4 1.391(6) .
N2 C5 1.299(6) .
N2 C7 1.425(6) .
N3 C18 1.354(6) .
N3 C21 1.390(6) .
N4 C22 1.307(6) .
N4 C24 1.428(7) .
C1 C2 1.399(7) .
C1 H1 0.9500 .
C2 C3 1.399(7) .
C2 H2 0.9500 .
C3 C4 1.391(7) .
C3 H3 0.9500 .
C4 C5 1.448(7) .
C5 C6 1.512(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.380(7) .
C7 C12 1.382(7) .
C8 C9 1.387(7) .
C8 H8 0.9500 .
C9 C10 1.384(8) .
C9 H9 0.9500 .
C10 C11 1.375(8) .
C10 C13 1.519(7) .
C11 C12 1.389(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.509(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.515(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.489(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.388(7) .
C18 H18 0.9500 .
C19 C20 1.380(8) .
C19 H19 0.9500 .
C20 C21 1.396(7) .
C20 H20 0.9500 .
C21 C22 1.430(7) .
C22 C23 1.516(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C29 1.379(7) .
C24 C25 1.388(8) .
C25 C26 1.393(8) .
C25 H25 0.9500 .
C26 C27 1.394(8) .
C26 H26 0.9500 .
C27 C28 1.368(8) .
C27 C30 1.515(8) .
C28 C29 1.395(7) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O2 C34 1.437(6) .
O2 C31 1.439(7) .
C32 C31 1.507(9) .
C32 C33 1.526(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C33 C34 1.503(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
