#------------------------------------------------------------------------------
#$Date: 2017-03-04 16:27:26 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/70/4087010.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_4087010
loop_
_publ_author_name
'Garcés, Andrés'
'Sánchez-Barba, Luis F.'
'Fernández-Baeza, Juan'
'Otero, Antonio'
'Lara-Sánchez, Agustín'
'Rodríguez, Ana M.'
_publ_section_title
;
 Studies on Multinuclear Magnesium tert-Butyl Heteroscorpionates:
 Synthesis, Coordination Ability, and Heteroselective Ring-Opening
 Polymerization of rac-Lactide
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              884
_journal_paper_doi               10.1021/acs.organomet.6b00934
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C30 H37 Li N6 O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C32 H41 Li N6 O1.5'
_chemical_formula_weight         540.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4357(10)
_cell_length_b                   17.3456(5)
_cell_length_c                   14.5806(4)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.926
_cell_measurement_theta_min      2.368
_cell_volume                     6599.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v2014.1 (Farrugia, 2012)'
_computing_publication_material  'WINGX v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'X8 APEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33496
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_min         2.348
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1256P)²+1.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3373
_reflns_number_total             6005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00934_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4087009--4087016.cif.'
_cod_original_formula_sum        'C32 H41 Li N6 O1.50'
_cod_database_code               4087010
_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_min   0.976
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Li1 Li 0.1859(2) 0.5705(3) 0.4694(4) 0.0367(12) Uani 1 1 d . . . . .
N1 N 0.21859(10) 0.46956(13) 0.54137(18) 0.0355(6) Uani 1 1 d . . . . .
N2 N 0.26012(10) 0.48536(13) 0.63416(18) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.25443(9) 0.62442(13) 0.50675(18) 0.0318(6) Uani 1 1 d . . . . .
N4 N 0.28862(9) 0.60926(13) 0.60744(18) 0.0321(6) Uani 1 1 d . . . . .
N5 N 0.18448(9) 0.61049(13) 0.59778(18) 0.0325(6) Uani 1 1 d . . . . .
N6 N 0.23817(10) 0.63081(14) 0.77692(19) 0.0368(6) Uani 1 1 d . . . . .
O1 O 0.14022(8) 0.56963(11) 0.32051(15) 0.0419(6) Uani 1 1 d D . . . .
C1 C 0.28641(13) 0.41987(16) 0.6821(2) 0.0364(8) Uani 1 1 d . . . . .
C2 C 0.25972(13) 0.36002(17) 0.6181(2) 0.0407(8) Uani 1 1 d . . . . .
H2 H 0.2675 0.3078 0.6298 0.049 Uiso 1 1 calc R U . . .
C3 C 0.21871(13) 0.39266(17) 0.5322(2) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.33407(14) 0.42031(19) 0.7827(3) 0.0487(9) Uani 1 1 d . . . . .
H4A H 0.3602 0.4491 0.7756 0.073 Uiso 1 1 calc R U . . .
H4B H 0.3456 0.3683 0.8026 0.073 Uiso 1 1 calc R U . . .
H4C H 0.3272 0.4438 0.8346 0.073 Uiso 1 1 calc R U . . .
C5 C 0.17871(15) 0.35348(18) 0.4379(3) 0.0507(9) Uani 1 1 d . . . . .
H5A H 0.1455 0.3727 0.4233 0.076 Uiso 1 1 calc R U . . .
H5B H 0.1800 0.2989 0.4498 0.076 Uiso 1 1 calc R U . . .
H5C H 0.1850 0.3637 0.3800 0.076 Uiso 1 1 calc R U . . .
C6 C 0.33497(12) 0.64389(17) 0.6348(2) 0.0365(7) Uani 1 1 d . . . . .
C7 C 0.33013(13) 0.68196(16) 0.5491(2) 0.0385(8) Uani 1 1 d . . . . .
H7 H 0.3553 0.7110 0.5434 0.046 Uiso 1 1 calc R U . . .
C8 C 0.28008(12) 0.66901(15) 0.4710(2) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.37976(13) 0.6355(2) 0.7393(3) 0.0517(9) Uani 1 1 d . . . . .
H9A H 0.3912 0.5829 0.7497 0.077 Uiso 1 1 calc R U . . .
H9B H 0.3699 0.6499 0.7912 0.077 Uiso 1 1 calc R U . . .
H9C H 0.4071 0.6684 0.7444 0.077 Uiso 1 1 calc R U . . .
C10 C 0.25442(13) 0.69840(17) 0.3629(2) 0.0395(8) Uani 1 1 d . . . . .
H10A H 0.2464 0.6559 0.3156 0.059 Uiso 1 1 calc R U . . .
H10B H 0.2769 0.7335 0.3526 0.059 Uiso 1 1 calc R U . . .
H10C H 0.2234 0.7247 0.3506 0.059 Uiso 1 1 calc R U . . .
C11 C 0.27210(12) 0.56444(15) 0.6718(2) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.3017 0.5616 0.7407 0.038 Uiso 1 1 calc R U . . .
C12 C 0.22854(11) 0.60516(15) 0.6857(2) 0.0292(7) Uani 1 1 d . . . . .
C13 C 0.14112(11) 0.64772(16) 0.5928(2) 0.0319(7) Uani 1 1 d . . . . .
C14 C 0.09558(14) 0.6377(2) 0.5006(3) 0.0540(10) Uani 1 1 d . . . . .
H14 H 0.0957 0.6060 0.4492 0.065 Uiso 1 1 calc R U . . .
C15 C 0.05013(15) 0.6740(2) 0.4839(3) 0.0709(12) Uani 1 1 d . . . . .
H15 H 0.0209 0.6668 0.4212 0.085 Uiso 1 1 calc R U . . .
C16 C 0.04758(14) 0.7203(2) 0.5586(3) 0.0617(11) Uani 1 1 d . . . . .
C17 C 0.09205(13) 0.73006(19) 0.6494(3) 0.0479(9) Uani 1 1 d . . . . .
H17 H 0.0914 0.7612 0.7007 0.057 Uiso 1 1 calc R U . . .
C18 C 0.13828(12) 0.69494(16) 0.6675(2) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.1674 0.7031 0.7301 0.043 Uiso 1 1 calc R U . . .
C19 C -0.00255(16) 0.7576(3) 0.5412(4) 0.0955(17) Uani 1 1 d . . . . .
H19A H -0.0232 0.7204 0.5538 0.143 Uiso 1 1 calc R U . . .
H19B H -0.0206 0.7755 0.4711 0.143 Uiso 1 1 calc R U . . .
H19C H 0.0045 0.8003 0.5876 0.143 Uiso 1 1 calc R U . . .
C20 C 0.28543(11) 0.62100(16) 0.8660(2) 0.0306(7) Uani 1 1 d . . . . .
C21 C 0.29770(12) 0.55468(17) 0.9274(2) 0.0387(8) Uani 1 1 d . . . . .
H21 H 0.2749 0.5135 0.9064 0.046 Uiso 1 1 calc R U . . .
C22 C 0.34279(13) 0.54890(19) 1.0183(2) 0.0414(8) Uani 1 1 d . . . . .
H22 H 0.3497 0.5037 1.0567 0.050 Uiso 1 1 calc R U . . .
C23 C 0.37833(12) 0.60866(19) 1.0543(2) 0.0406(8) Uani 1 1 d . . . . .
C24 C 0.36546(13) 0.67552(18) 0.9938(3) 0.0425(8) Uani 1 1 d . . . . .
H24 H 0.3879 0.7172 1.0158 0.051 Uiso 1 1 calc R U . . .
C25 C 0.32054(12) 0.68148(17) 0.9026(2) 0.0392(8) Uani 1 1 d . . . . .
H25 H 0.3135 0.7269 0.8645 0.047 Uiso 1 1 calc R U . . .
C26 C 0.42747(14) 0.6028(2) 1.1534(3) 0.0602(10) Uani 1 1 d . . . . .
H26A H 0.4225 0.5696 1.2007 0.090 Uiso 1 1 calc R U . . .
H26B H 0.4375 0.6531 1.1835 0.090 Uiso 1 1 calc R U . . .
H26C H 0.4538 0.5819 1.1394 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1523(7) 0.5201(8) 0.2583(11) 0.060(4) Uani 0.5 1 d D U P A 1
H27A H 0.1316 0.4737 0.2421 0.072 Uiso 0.5 1 calc R U P A 1
H27B H 0.1881 0.5055 0.2942 0.072 Uiso 0.5 1 calc R U P A 1
C28 C 0.1417(4) 0.5612(6) 0.1662(8) 0.050(2) Uani 0.5 1 d D U P A 1
H28A H 0.1735 0.5720 0.1639 0.060 Uiso 0.5 1 calc R U P A 1
H28B H 0.1204 0.5300 0.1064 0.060 Uiso 0.5 1 calc R U P A 1
C29 C 0.1168(6) 0.6300(7) 0.1631(13) 0.061(3) Uani 0.5 1 d D U P A 1
H29A H 0.0816 0.6282 0.1088 0.073 Uiso 0.5 1 calc R U P A 1
H29B H 0.1340 0.6729 0.1496 0.073 Uiso 0.5 1 calc R U P A 1
C30 C 0.1182(8) 0.6392(8) 0.2651(14) 0.047(3) Uani 0.5 1 d D U P A 1
H30A H 0.1389 0.6834 0.3013 0.056 Uiso 0.5 1 calc R U P A 1
H30B H 0.0839 0.6464 0.2571 0.056 Uiso 0.5 1 calc R U P A 1
C27A C 0.1373(6) 0.5108(8) 0.2429(11) 0.050(3) Uani 0.5 1 d D U P A 2
H27C H 0.1713 0.4915 0.2611 0.060 Uiso 0.5 1 calc R U P A 2
H27D H 0.1162 0.4678 0.2429 0.060 Uiso 0.5 1 calc R U P A 2
C28A C 0.1152(5) 0.5459(6) 0.1404(8) 0.073(3) Uani 0.5 1 d D U P A 2
H28C H 0.1405 0.5479 0.1154 0.088 Uiso 0.5 1 calc R U P A 2
H28D H 0.0862 0.5159 0.0921 0.088 Uiso 0.5 1 calc R U P A 2
C29A C 0.0995(6) 0.6201(8) 0.1490(13) 0.068(4) Uani 0.5 1 d D U P A 2
H29C H 0.0639 0.6275 0.0988 0.082 Uiso 0.5 1 calc R U P A 2
H29D H 0.1201 0.6578 0.1356 0.082 Uiso 0.5 1 calc R U P A 2
C30A C 0.1058(9) 0.6305(10) 0.2552(15) 0.060(4) Uani 0.5 1 d D U P A 2
H30C H 0.1203 0.6809 0.2817 0.073 Uiso 0.5 1 calc R U P A 2
H30D H 0.0728 0.6268 0.2548 0.073 Uiso 0.5 1 calc R U P A 2
O2 O 0.4778(3) 0.5177(5) 0.8634(5) 0.134(3) Uani 0.5 1 d D U P . .
C31 C 0.4721(6) 0.4888(16) 0.9539(9) 0.136(7) Uani 0.5 1 d D U P B 1
H31A H 0.4662 0.4336 0.9500 0.163 Uiso 0.5 1 calc R U P B 1
H31B H 0.4448 0.5151 0.9608 0.163 Uiso 0.5 1 calc R U P B 1
C31A C 0.4736(9) 0.5124(18) 0.9590(10) 0.140(9) Uani 0.5 1 d D U P B 2
H31C H 0.4479 0.4747 0.9523 0.168 Uiso 0.5 1 calc R U P B 2
H31D H 0.4643 0.5619 0.9765 0.168 Uiso 0.5 1 calc R U P B 2
C32 C 0.5158(5) 0.5823(9) 0.8782(9) 0.152(4) Uani 0.5 1 d D U P B .
H32A H 0.5000 0.6328 0.8676 0.182 Uiso 0.5 1 calc R U P . .
H32B H 0.5317 0.5761 0.8334 0.182 Uiso 0.5 1 calc R U P . .
C33 C 0.5542(4) 0.5680(7) 0.9930(8) 0.119(4) Uani 0.5 1 d D U P . .
H33A H 0.5636 0.6167 1.0298 0.143 Uiso 0.5 1 calc R U P B .
H33B H 0.5850 0.5441 0.9979 0.143 Uiso 0.5 1 calc R U P . .
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'
Li Li -0.0003 0.0001 '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'
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 Li1 N5 137.4(3) . .
O1 Li1 N1 118.9(2) . .
N5 Li1 N1 91.4(2) . .
O1 Li1 N3 112.6(3) . .
N5 Li1 N3 92.1(2) . .
N1 Li1 N3 94.7(2) . .
C3 N1 N2 104.8(2) . .
C3 N1 Li1 145.6(3) . .
N2 N1 Li1 109.3(2) . .
N1 N2 C1 112.0(2) . .
N1 N2 C11 120.7(2) . .
C1 N2 C11 127.3(3) . .
C8 N3 N4 105.1(2) . .
C8 N3 Li1 144.9(3) . .
N4 N3 Li1 110.0(2) . .
N3 N4 C6 111.5(2) . .
N3 N4 C11 119.5(2) . .
C6 N4 C11 128.9(2) . .
C12 N5 C13 122.5(2) . .
C12 N5 Li1 116.0(2) . .
C13 N5 Li1 121.3(2) . .
C12 N6 C20 123.8(2) . .
C27 O1 C30 109.5(9) . .
C30A O1 C27A 102.7(9) . .
C27 O1 Li1 118.1(6) . .
C30 O1 Li1 121.4(7) . .
C30A O1 Li1 128.9(7) . .
C27A O1 Li1 128.0(6) . .
N2 C1 C2 105.6(3) . .
N2 C1 C4 123.4(3) . .
C2 C1 C4 130.9(3) . .
C1 C2 C3 106.8(3) . .
N1 C3 C2 110.8(3) . .
N1 C3 C5 120.4(3) . .
C2 C3 C5 128.8(3) . .
C7 C6 N4 106.2(3) . .
C7 C6 C9 130.8(3) . .
N4 C6 C9 123.0(3) . .
C6 C7 C8 107.0(3) . .
N3 C8 C7 110.2(3) . .
N3 C8 C10 120.5(3) . .
C7 C8 C10 129.3(3) . .
N2 C11 N4 110.6(2) . .
N2 C11 C12 113.9(2) . .
N4 C11 C12 112.3(2) . .
N6 C12 N5 127.6(3) . .
N6 C12 C11 119.0(3) . .
N5 C12 C11 113.4(2) . .
C18 C13 N5 127.7(3) . .
C18 C13 C14 116.4(3) . .
N5 C13 C14 115.9(3) . .
C15 C14 C13 121.7(3) . .
C16 C15 C14 121.5(4) . .
C17 C16 C15 117.1(3) . .
C17 C16 C19 121.8(4) . .
C15 C16 C19 121.1(4) . .
C16 C17 C18 122.5(3) . .
C13 C18 C17 120.8(3) . .
C25 C20 C21 116.6(3) . .
C25 C20 N6 120.2(3) . .
C21 C20 N6 122.9(3) . .
C22 C21 C20 121.6(3) . .
C21 C22 C23 122.0(3) . .
C22 C23 C24 116.3(3) . .
C22 C23 C26 122.3(3) . .
C24 C23 C26 121.5(3) . .
C25 C24 C23 122.0(3) . .
C24 C25 C20 121.5(3) . .
O1 C27 C28 107.0(8) . .
C29 C28 C27 109.9(9) . .
C28 C29 C30 107.0(9) . .
O1 C30 C29 105.8(8) . .
C28A C27A O1 109.4(9) . .
C29A C28A C27A 107.6(10) . .
C28A C29A C30A 108.7(10) . .
O1 C30A C29A 107.7(10) . .
C31A O2 C32 107.0(11) . .
C31 O2 C32 119.8(9) . .
O2 C31 C31 99.7(10) . 5_667
O2 C31A C31A 105(2) . 5_667
O2 C31A C33 129.6(16) . 5_667
C31A C31A C33 87.7(19) 5_667 5_667
O2 C32 C33 99.0(9) . .
C32 C33 C31 109.7(9) . 5_667
C32 C33 C31A 107.0(11) . 5_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.954(5) .
Li1 N5 2.014(5) .
Li1 N1 2.040(5) .
Li1 N3 2.056(6) .
N1 C3 1.341(4) .
N1 N2 1.367(3) .
N2 C1 1.370(4) .
N2 C11 1.459(4) .
N3 C8 1.343(4) .
N3 N4 1.368(3) .
N4 C6 1.371(4) .
N4 C11 1.464(4) .
N5 C12 1.340(4) .
N5 C13 1.402(4) .
N6 C12 1.303(4) .
N6 C20 1.407(4) .
O1 C27 1.408(14) .
O1 C30 1.430(15) .
O1 C30A 1.469(18) .
O1 C27A 1.495(15) .
C1 C2 1.374(4) .
C1 C4 1.488(5) .
C2 C3 1.396(4) .
C3 C5 1.497(4) .
C6 C7 1.361(4) .
C6 C9 1.491(5) .
C7 C8 1.402(4) .
C8 C10 1.488(4) .
C11 C12 1.557(4) .
C13 C18 1.397(4) .
C13 C14 1.402(4) .
C14 C15 1.394(5) .
C15 C16 1.383(5) .
C16 C17 1.375(5) .
C16 C19 1.521(5) .
C17 C18 1.400(4) .
C20 C25 1.394(4) .
C20 C21 1.399(4) .
C21 C22 1.378(4) .
C22 C23 1.392(5) .
C23 C24 1.399(4) .
C23 C26 1.502(5) .
C24 C25 1.379(4) .
C27 C28 1.423(11) .
C28 C29 1.391(10) .
C29 C30 1.477(11) .
C27A C28A 1.459(10) .
C28A C29A 1.392(11) .
C29A C30A 1.483(11) .
O2 C31A 1.459(14) .
O2 C31 1.492(13) .
O2 C32 1.525(13) .
C31 C31 1.617(19) 5_667
C31A C31A 1.52(5) 5_667
C31A C33 1.91(2) 5_667
C32 C33 1.546(12) .
C33 C31 1.650(14) 5_667
C33 C31A 1.91(2) 5_667
