#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/46/2224697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224697
loop_
_publ_author_name
'Liu, Jia-Lu'
'Li, Hua-Qiong'
'Zhao, Guo-Liang'
_publ_section_title
Tetrakis(μ₂-3,4-dimethoxyphenylacetato)-κ³O,O':O';κ³O:O:O';κ²O:O';κ²O:O'-bis[(3,4-dimethoxyphenylacetato-κ²O,O')(1,10-phenanthroline-κ²N,N)thulium(III)]
_journal_coeditor_code           LH2956
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m9
_journal_paper_doi               10.1107/S1600536809051435
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Tm2 (C10 H11 O4)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C84 H82 N4 O24 Tm2'
_chemical_formula_sum            'C84 H82 N4 O24 Tm2'
_chemical_formula_weight         1869.40
_chemical_name_systematic
;
Tetrakis(μ₂-3,4-dimethoxyphenylacetato)-κ³O,O':O';
κ³O:O:O';κ²O:O';
κ²O:O'-bis[(3,4-dimethoxyphenylacetato-
κ²O,O')(1,10-phenanthroline-
κ²N,N)thulium(III)]
;
_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                91.4570(10)
_cell_angle_beta                 103.4030(10)
_cell_angle_gamma                114.4060(10)
_cell_formula_units_Z            1
_cell_length_a                   12.30250(10)
_cell_length_b                   12.3483(2)
_cell_length_c                   14.5883(2)
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.05
_cell_volume                     1944.71(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                5961
_reflns_number_total             6861
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2956.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1944.71(4)
_cod_database_code               2224697
_cod_database_fobs_code          2224697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm Tm1 0.175028(11) 0.102013(13) 0.030650(9) 0.04097(6) Uani d . 1 . .
N N1 0.3561(2) 0.1554(2) 0.18114(19) 0.0465(6) Uani d . 1 . .
O O1 0.3698(2) -0.4441(2) 0.30577(16) 0.0521(6) Uani d . 1 . .
C C1 0.3391(4) -0.5686(3) 0.2846(3) 0.0632(10) Uani d . 1 . .
H H1A 0.3974 -0.5884 0.3283 0.095 Uiso calc R 1 . .
H H1B 0.3422 -0.5848 0.2208 0.095 Uiso calc R 1 . .
H H1C 0.2572 -0.6161 0.2905 0.095 Uiso calc R 1 . .
O O2 0.3894(2) -0.2368(2) 0.36761(18) 0.0685(7) Uani d . 1 . .
N N2 0.3785(2) 0.1373(2) 0.0008(2) 0.0496(7) Uani d . 1 . .
C C2 0.2942(3) -0.4026(3) 0.2490(2) 0.0413(7) Uani d . 1 . .
O O3 0.01233(18) -0.0982(2) 0.04225(14) 0.0462(5) Uani d . 1 . .
C C3 0.2150(3) -0.4601(3) 0.1623(2) 0.0512(8) Uani d . 1 . .
H H3A 0.2115 -0.5318 0.1373 0.061 Uiso calc R 1 . .
O O4 0.20449(19) -0.0728(2) 0.08331(16) 0.0487(5) Uani d . 1 . .
C C4 0.1394(3) -0.4117(3) 0.1114(3) 0.0581(9) Uani d . 1 . .
H H4A 0.0872 -0.4512 0.0519 0.070 Uiso calc R 1 . .
O O5 0.2337(3) 0.5128(3) -0.43218(19) 0.0821(8) Uani d . 1 . .
C C5 0.1398(3) -0.3071(3) 0.1466(2) 0.0460(8) Uani d . 1 . .
C C6 0.2248(3) -0.2465(3) 0.2326(2) 0.0451(8) Uani d . 1 . .
H H6A 0.2297 -0.1737 0.2565 0.054 Uiso calc R 1 . .
O O6 0.1019(2) 0.5544(3) -0.3365(2) 0.0800(8) Uani d . 1 . .
O O7 0.21737(19) 0.2421(2) -0.08600(15) 0.0469(5) Uani d . 1 . .
C C7 0.3022(3) -0.2915(3) 0.2833(2) 0.0435(7) Uani d . 1 . .
O O8 0.2591(2) 0.3120(2) 0.06308(15) 0.0555(6) Uani d . 1 . .
C C8 0.4180(4) -0.1159(4) 0.3958(3) 0.0852(14) Uani d . 1 . .
H H8A 0.4800 -0.0874 0.4556 0.128 Uiso calc R 1 . .
H H8B 0.3447 -0.1099 0.4022 0.128 Uiso calc R 1 . .
H H8C 0.4488 -0.0682 0.3486 0.128 Uiso calc R 1 . .
C C9 0.0460(3) -0.2642(3) 0.0961(3) 0.0550(9) Uani d . 1 . .
H H9A -0.0017 -0.3175 0.0369 0.066 Uiso calc R 1 . .
H H9B -0.0107 -0.2735 0.1349 0.066 Uiso calc R 1 . .
O O9 -0.2502(3) -0.0455(3) -0.5655(2) 0.0980(10) Uani d . 1 . .
C C10 0.0931(3) -0.1378(3) 0.0735(2) 0.0416(7) Uani d . 1 . .
O O10 -0.1572(3) 0.1810(3) -0.5085(2) 0.0848(9) Uani d . 1 . .
O O11 0.11190(19) -0.0205(2) -0.11245(15) 0.0470(5) Uani d . 1 . .
C C11 0.3103(5) 0.5021(5) -0.4862(3) 0.1033(16) Uani d . 1 . .
H H11C 0.2831 0.5165 -0.5499 0.155 Uiso calc R 1 . .
H H11D 0.3060 0.4226 -0.4875 0.155 Uiso calc R 1 . .
H H11A 0.3942 0.5598 -0.4581 0.155 Uiso calc R 1 . .
C C12 0.2587(3) 0.4949(3) -0.3385(2) 0.0576(9) Uani d . 1 . .
O O12 -0.09479(19) -0.1233(2) -0.15456(15) 0.0523(6) Uani d . 1 . .
C C13 0.3461(3) 0.4592(3) -0.2948(3) 0.0625(10) Uani d . 1 . .
H H13A 0.3935 0.4427 -0.3294 0.075 Uiso calc R 1 . .
C C14 0.3652(3) 0.4470(3) -0.1987(3) 0.0633(10) Uani d . 1 . .
H H14A 0.4253 0.4227 -0.1693 0.076 Uiso calc R 1 . .
C C15 0.2951(3) 0.4710(3) -0.1466(2) 0.0534(9) Uani d . 1 . .
C C16 0.2053(3) 0.5051(3) -0.1922(3) 0.0569(9) Uani d . 1 . .
H H16A 0.1564 0.5194 -0.1580 0.068 Uiso calc R 1 . .
C C17 0.1865(3) 0.5185(3) -0.2867(3) 0.0564(9) Uani d . 1 . .
C C18 0.0160(4) 0.5660(4) -0.2907(4) 0.0914(14) Uani d . 1 . .
H H18A -0.0379 0.5918 -0.3334 0.137 Uiso calc R 1 . .
H H18B 0.0602 0.6242 -0.2347 0.137 Uiso calc R 1 . .
H H18C -0.0322 0.4899 -0.2733 0.137 Uiso calc R 1 . .
C C19 0.3135(4) 0.4569(3) -0.0425(3) 0.0640(10) Uani d . 1 . .
H H19A 0.2760 0.4999 -0.0144 0.077 Uiso calc R 1 . .
H H19B 0.4015 0.4944 -0.0115 0.077 Uiso calc R 1 . .
C C20 0.2600(3) 0.3284(3) -0.0220(2) 0.0456(8) Uani d . 1 . .
C C21 -0.2939(5) -0.1633(5) -0.6054(3) 0.1053(17) Uani d . 1 . .
H H21A -0.3540 -0.1780 -0.6652 0.158 Uiso calc R 1 . .
H H21B -0.3319 -0.2160 -0.5633 0.158 Uiso calc R 1 . .
H H21C -0.2263 -0.1776 -0.6155 0.158 Uiso calc R 1 . .
C C22 -0.1625(3) -0.0060(4) -0.4787(3) 0.0617(10) Uani d . 1 . .
C C23 -0.1222(3) -0.0781(3) -0.4219(3) 0.0585(9) Uani d . 1 . .
H H23A -0.1556 -0.1601 -0.4422 0.070 Uiso calc R 1 . .
C C24 -0.0336(3) -0.0302(3) -0.3362(2) 0.0488(8) Uani d . 1 . .
C C25 0.0151(3) 0.0914(3) -0.3078(2) 0.0594(9) Uani d . 1 . .
H H25A 0.0751 0.1250 -0.2501 0.071 Uiso calc R 1 . .
C C26 -0.0237(4) 0.1647(4) -0.3637(3) 0.0667(10) Uani d . 1 . .
H H26A 0.0107 0.2468 -0.3437 0.080 Uiso calc R 1 . .
C C27 -0.1136(3) 0.1156(4) -0.4491(2) 0.0602(10) Uani d . 1 . .
C C28 -0.1058(5) 0.3062(5) -0.4796(4) 0.1056(17) Uani d . 1 . .
H H28A -0.1433 0.3422 -0.5267 0.158 Uiso calc R 1 . .
H H28B -0.0181 0.3405 -0.4726 0.158 Uiso calc R 1 . .
H H28C -0.1210 0.3206 -0.4199 0.158 Uiso calc R 1 . .
C C29 0.0109(3) -0.1085(3) -0.2735(2) 0.0544(9) Uani d . 1 . .
H H29A -0.0424 -0.1925 -0.2975 0.065 Uiso calc R 1 . .
H H29B 0.0943 -0.0927 -0.2755 0.065 Uiso calc R 1 . .
C C30 0.0095(3) -0.0830(3) -0.1716(2) 0.0459(8) Uani d . 1 . .
C C31 0.3467(3) 0.1640(3) 0.2691(2) 0.0534(9) Uani d . 1 . .
H H31A 0.2728 0.1600 0.2779 0.064 Uiso calc R 1 . .
C C32 0.4414(3) 0.1785(3) 0.3499(3) 0.0617(10) Uani d . 1 . .
H H32A 0.4311 0.1860 0.4105 0.074 Uiso calc R 1 . .
C C33 0.5489(3) 0.1816(3) 0.3375(3) 0.0645(10) Uani d . 1 . .
H H33A 0.6129 0.1906 0.3901 0.077 Uiso calc R 1 . .
C C34 0.5632(3) 0.1712(3) 0.2472(3) 0.0549(9) Uani d . 1 . .
C C35 0.6728(3) 0.1718(3) 0.2281(4) 0.0746(12) Uani d . 1 . .
H H35A 0.7371 0.1761 0.2786 0.089 Uiso calc R 1 . .
C C36 0.6844(3) 0.1663(4) 0.1397(4) 0.0761(13) Uani d . 1 . .
H H36A 0.7570 0.1673 0.1302 0.091 Uiso calc R 1 . .
C C37 0.5883(3) 0.1588(3) 0.0593(3) 0.0592(10) Uani d . 1 . .
C C38 0.5985(3) 0.1566(3) -0.0335(3) 0.0713(12) Uani d . 1 . .
H H38A 0.6712 0.1615 -0.0457 0.086 Uiso calc R 1 . .
C C39 0.5023(4) 0.1473(4) -0.1062(3) 0.0726(12) Uani d . 1 . .
H H39A 0.5090 0.1484 -0.1684 0.087 Uiso calc R 1 . .
C C40 0.3922(3) 0.1361(3) -0.0859(3) 0.0600(10) Uani d . 1 . .
H H40A 0.3258 0.1273 -0.1363 0.072 Uiso calc R 1 . .
C C41 0.4763(3) 0.1515(3) 0.0748(3) 0.0485(8) Uani d . 1 . .
C C42 0.4642(3) 0.1595(3) 0.1689(2) 0.0442(8) Uani d . 1 . .
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'
Tm Tm -0.3139 5.2483 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Tm1 O12 2 2 75.69(7) ?
O3 Tm1 O11 2 . 76.05(7) ?
O12 Tm1 O11 2 . 138.51(8) ?
O3 Tm1 O8 2 . 89.39(8) ?
O12 Tm1 O8 2 . 79.23(8) ?
O11 Tm1 O8 . . 129.97(7) ?
O3 Tm1 O7 2 . 74.97(7) ?
O12 Tm1 O7 2 . 124.10(7) ?
O11 Tm1 O7 . . 75.85(8) ?
O8 Tm1 O7 . . 54.12(8) ?
O3 Tm1 O4 2 . 124.40(7) ?
O12 Tm1 O4 2 . 93.43(7) ?
O11 Tm1 O4 . . 78.36(7) ?
O8 Tm1 O4 . . 142.79(8) ?
O7 Tm1 O4 . . 142.18(7) ?
O3 Tm1 O3 2 . 72.78(7) ?
O12 Tm1 O3 2 . 71.47(8) ?
O11 Tm1 O3 . . 71.52(7) ?
O8 Tm1 O3 . . 148.56(7) ?
O7 Tm1 O3 . . 138.45(7) ?
O4 Tm1 O3 . . 52.42(6) ?
O3 Tm1 N2 2 . 141.43(8) ?
O12 Tm1 N2 2 . 139.68(8) ?
O11 Tm1 N2 . . 78.56(8) ?
O8 Tm1 N2 . . 85.13(8) ?
O7 Tm1 N2 . . 70.97(7) ?
O4 Tm1 N2 . . 77.18(8) ?
O3 Tm1 N2 . . 124.89(7) ?
O3 Tm1 N1 2 . 149.64(8) ?
O12 Tm1 N1 2 . 75.49(8) ?
O11 Tm1 N1 . . 133.46(7) ?
O8 Tm1 N1 . . 76.06(8) ?
O7 Tm1 N1 . . 114.57(8) ?
O4 Tm1 N1 . . 66.81(8) ?
O3 Tm1 N1 . . 106.50(7) ?
N2 Tm1 N1 . . 64.71(9) ?
O3 Tm1 C20 2 . 81.95(8) ?
O12 Tm1 C20 2 . 102.70(9) ?
O11 Tm1 C20 . . 102.70(9) ?
O8 Tm1 C20 . . 27.28(9) ?
O7 Tm1 C20 . . 26.86(8) ?
O4 Tm1 C20 . . 152.20(8) ?
O3 Tm1 C20 . . 154.73(7) ?
N2 Tm1 C20 . . 75.87(8) ?
N1 Tm1 C20 . . 95.26(9) ?
O3 Tm1 C10 2 . 99.16(8) ?
O12 Tm1 C10 2 . 81.72(8) ?
O11 Tm1 C10 . . 73.53(8) ?
O8 Tm1 C10 . . 156.48(8) ?
O7 Tm1 C10 . . 149.32(8) ?
O4 Tm1 C10 . . 25.70(7) ?
O3 Tm1 C10 . . 26.72(7) ?
N2 Tm1 C10 . . 100.89(8) ?
N1 Tm1 C10 . . 85.93(8) ?
C20 Tm1 C10 . . 175.58(9) ?
O3 Tm1 Tm1 2 2 38.27(5) ?
O12 Tm1 Tm1 2 2 69.35(5) ?
O11 Tm1 Tm1 . 2 69.60(5) ?
O8 Tm1 Tm1 . 2 123.15(6) ?
O7 Tm1 Tm1 . 2 109.36(5) ?
O4 Tm1 Tm1 . 2 86.54(5) ?
O3 Tm1 Tm1 . 2 34.51(4) ?
N2 Tm1 Tm1 . 2 146.58(7) ?
N1 Tm1 Tm1 . 2 134.10(6) ?
C20 Tm1 Tm1 . 2 120.22(6) ?
C10 Tm1 Tm1 . 2 61.01(6) ?
C31 N1 C42 . . 117.6(3) ?
C31 N1 Tm1 . . 124.5(2) ?
C42 N1 Tm1 . . 117.2(2) ?
C2 O1 C1 . . 116.1(2) ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C7 O2 C8 . . 117.0(3) ?
C40 N2 C41 . . 118.4(3) ?
C40 N2 Tm1 . . 121.5(2) ?
C41 N2 Tm1 . . 120.0(2) ?
C3 C2 O1 . . 124.8(3) ?
C3 C2 C7 . . 118.9(3) ?
O1 C2 C7 . . 116.4(3) ?
C10 O3 Tm1 . 2 158.6(2) ?
C10 O3 Tm1 . . 92.01(18) ?
Tm1 O3 Tm1 2 . 107.22(7) ?
C2 C3 C4 . . 120.2(3) ?
C2 C3 H3A . . 119.9 ?
C4 C3 H3A . . 119.9 ?
C10 O4 Tm1 . . 95.47(17) ?
C5 C4 C3 . . 121.8(3) ?
C5 C4 H4A . . 119.1 ?
C3 C4 H4A . . 119.1 ?
C12 O5 C11 . . 117.8(3) ?
C4 C5 C6 . . 117.4(3) ?
C4 C5 C9 . . 121.0(3) ?
C6 C5 C9 . . 121.5(3) ?
C7 C6 C5 . . 121.7(3) ?
C7 C6 H6A . . 119.2 ?
C5 C6 H6A . . 119.2 ?
C17 O6 C18 . . 118.0(3) ?
C20 O7 Tm1 . . 90.42(18) ?
O2 C7 C6 . . 125.3(3) ?
O2 C7 C2 . . 114.9(3) ?
C6 C7 C2 . . 119.8(3) ?
C20 O8 Tm1 . . 94.4(2) ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C5 . . 118.0(3) ?
C10 C9 H9A . . 107.8 ?
C5 C9 H9A . . 107.8 ?
C10 C9 H9B . . 107.8 ?
C5 C9 H9B . . 107.8 ?
H9A C9 H9B . . 107.1 ?
C22 O9 C21 . . 118.6(4) ?
O4 C10 O3 . . 120.1(3) ?
O4 C10 C9 . . 122.9(3) ?
O3 C10 C9 . . 117.0(3) ?
O4 C10 Tm1 . . 58.82(15) ?
O3 C10 Tm1 . . 61.27(16) ?
C9 C10 Tm1 . . 178.2(2) ?
C27 O10 C28 . . 117.0(3) ?
C30 O11 Tm1 . . 135.28(19) ?
O5 C11 H11C . . 109.5 ?
O5 C11 H11D . . 109.5 ?
H11C C11 H11D . . 109.5 ?
O5 C11 H11A . . 109.5 ?
H11C C11 H11A . . 109.5 ?
H11D C11 H11A . . 109.5 ?
C13 C12 O5 . . 125.5(3) ?
C13 C12 C17 . . 119.9(3) ?
O5 C12 C17 . . 114.6(3) ?
C30 O12 Tm1 . 2 137.4(2) ?
C12 C13 C14 . . 120.4(3) ?
C12 C13 H13A . . 119.8 ?
C14 C13 H13A . . 119.8 ?
C15 C14 C13 . . 120.3(3) ?
C15 C14 H14A . . 119.9 ?
C13 C14 H14A . . 119.9 ?
C16 C15 C14 . . 118.7(3) ?
C16 C15 C19 . . 120.3(3) ?
C14 C15 C19 . . 121.0(3) ?
C17 C16 C15 . . 121.5(3) ?
C17 C16 H16A . . 119.2 ?
C15 C16 H16A . . 119.2 ?
O6 C17 C16 . . 125.2(3) ?
O6 C17 C12 . . 115.6(3) ?
C16 C17 C12 . . 119.2(3) ?
O6 C18 H18A . . 109.5 ?
O6 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
O6 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C15 C19 C20 . . 114.9(3) ?
C15 C19 H19A . . 108.5 ?
C20 C19 H19A . . 108.5 ?
C15 C19 H19B . . 108.5 ?
C20 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
O7 C20 O8 . . 121.0(3) ?
O7 C20 C19 . . 121.7(3) ?
O8 C20 C19 . . 117.3(3) ?
O7 C20 Tm1 . . 62.72(17) ?
O8 C20 Tm1 . . 58.36(17) ?
C19 C20 Tm1 . . 175.2(3) ?
O9 C21 H21A . . 109.5 ?
O9 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O9 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C27 C22 O9 . . 114.8(3) ?
C27 C22 C23 . . 119.8(3) ?
O9 C22 C23 . . 125.4(4) ?
C24 C23 C22 . . 121.2(4) ?
C24 C23 H23A . . 119.4 ?
C22 C23 H23A . . 119.4 ?
C25 C24 C23 . . 118.5(3) ?
C25 C24 C29 . . 120.0(3) ?
C23 C24 C29 . . 121.5(3) ?
C24 C25 C26 . . 121.1(3) ?
C24 C25 H25A . . 119.4 ?
C26 C25 H25A . . 119.4 ?
C27 C26 C25 . . 119.9(4) ?
C27 C26 H26A . . 120.0 ?
C25 C26 H26A . . 120.0 ?
O10 C27 C22 . . 116.6(3) ?
O10 C27 C26 . . 123.9(4) ?
C22 C27 C26 . . 119.5(3) ?
O10 C28 H28A . . 109.5 ?
O10 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
O10 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C24 . . 110.6(3) ?
C30 C29 H29A . . 109.5 ?
C24 C29 H29A . . 109.5 ?
C30 C29 H29B . . 109.5 ?
C24 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
O12 C30 O11 . . 125.8(3) ?
O12 C30 C29 . . 116.7(3) ?
O11 C30 C29 . . 117.4(3) ?
N1 C31 C32 . . 123.9(3) ?
N1 C31 H31A . . 118.0 ?
C32 C31 H31A . . 118.0 ?
C33 C32 C31 . . 118.4(4) ?
C33 C32 H32A . . 120.8 ?
C31 C32 H32A . . 120.8 ?
C32 C33 C34 . . 120.3(3) ?
C32 C33 H33A . . 119.9 ?
C34 C33 H33A . . 119.9 ?
C33 C34 C42 . . 118.1(3) ?
C33 C34 C35 . . 123.7(4) ?
C42 C34 C35 . . 118.2(4) ?
C36 C35 C34 . . 121.5(4) ?
C36 C35 H35A . . 119.2 ?
C34 C35 H35A . . 119.2 ?
C35 C36 C37 . . 121.8(3) ?
C35 C36 H36A . . 119.1 ?
C37 C36 H36A . . 119.1 ?
C38 C37 C41 . . 118.3(3) ?
C38 C37 C36 . . 123.4(3) ?
C41 C37 C36 . . 118.3(4) ?
C39 C38 C37 . . 119.8(3) ?
C39 C38 H38A . . 120.1 ?
C37 C38 H38A . . 120.1 ?
C38 C39 C40 . . 118.9(4) ?
C38 C39 H39A . . 120.6 ?
C40 C39 H39A . . 120.6 ?
N2 C40 C39 . . 123.2(4) ?
N2 C40 H40A . . 118.4 ?
C39 C40 H40A . . 118.4 ?
N2 C41 C37 . . 121.3(3) ?
N2 C41 C42 . . 118.6(3) ?
C37 C41 C42 . . 120.1(3) ?
N1 C42 C34 . . 121.7(3) ?
N1 C42 C41 . . 118.4(3) ?
C34 C42 C41 . . 119.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tm1 O3 2 2.2840(18) ?
Tm1 O12 2 2.308(2) ?
Tm1 O11 . 2.317(2) ?
Tm1 O8 . 2.348(2) ?
Tm1 O7 . 2.444(2) ?
Tm1 O4 . 2.4459(19) ?
Tm1 O3 . 2.497(2) ?
Tm1 N2 . 2.502(2) ?
Tm1 N1 . 2.581(2) ?
Tm1 C20 . 2.750(3) ?
Tm1 C10 . 2.846(3) ?
Tm1 Tm1 2 3.8506(3) ?
N1 C31 . 1.321(4) ?
N1 C42 . 1.363(4) ?
O1 C2 . 1.367(3) ?
O1 C1 . 1.430(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
O2 C7 . 1.367(4) ?
O2 C8 . 1.410(4) ?
N2 C40 . 1.314(4) ?
N2 C41 . 1.363(4) ?
C2 C3 . 1.365(4) ?
C2 C7 . 1.404(4) ?
O3 C10 . 1.280(3) ?
O3 Tm1 2 2.2840(18) ?
C3 C4 . 1.390(4) ?
C3 H3A . 0.9300 ?
O4 C10 . 1.240(4) ?
C4 C5 . 1.375(4) ?
C4 H4A . 0.9300 ?
O5 C12 . 1.374(4) ?
O5 C11 . 1.403(5) ?
C5 C6 . 1.387(4) ?
C5 C9 . 1.511(4) ?
C6 C7 . 1.376(4) ?
C6 H6A . 0.9300 ?
O6 C17 . 1.362(4) ?
O6 C18 . 1.425(5) ?
O7 C20 . 1.242(4) ?
O8 C20 . 1.264(4) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.500(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
O9 C22 . 1.380(4) ?
O9 C21 . 1.381(5) ?
O10 C27 . 1.367(4) ?
O10 C28 . 1.415(5) ?
O11 C30 . 1.259(4) ?
C11 H11C . 0.9600 ?
C11 H11D . 0.9600 ?
C11 H11A . 0.9600 ?
C12 C13 . 1.359(5) ?
C12 C17 . 1.399(5) ?
O12 C30 . 1.258(4) ?
O12 Tm1 2 2.308(2) ?
C13 C14 . 1.389(5) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.382(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.378(5) ?
C15 C19 . 1.508(5) ?
C16 C17 . 1.371(5) ?
C16 H16A . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 C20 . 1.514(5) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C27 . 1.379(5) ?
C22 C23 . 1.392(5) ?
C23 C24 . 1.378(5) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.377(5) ?
C24 C29 . 1.523(4) ?
C25 C26 . 1.388(5) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.383(5) ?
C26 H26A . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.517(4) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C31 C32 . 1.398(4) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.361(5) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.378(5) ?
C33 H33A . 0.9300 ?
C34 C42 . 1.418(4) ?
C34 C35 . 1.436(5) ?
C35 C36 . 1.333(6) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.430(6) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.388(6) ?
C37 C41 . 1.414(4) ?
C38 C39 . 1.356(6) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.404(5) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
C41 C42 . 1.419(5) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Tm1 N1 C31 2 . . . 25.7(3) ?
O12 Tm1 N1 C31 2 . . . 6.9(2) ?
O11 Tm1 N1 C31 . . . . -138.2(2) ?
O8 Tm1 N1 C31 . . . . 89.2(3) ?
O7 Tm1 N1 C31 . . . . 128.1(2) ?
O4 Tm1 N1 C31 . . . . -93.3(3) ?
O3 Tm1 N1 C31 . . . . -58.3(3) ?
N2 Tm1 N1 C31 . . . . -179.6(3) ?
C20 Tm1 N1 C31 . . . . 108.7(3) ?
C10 Tm1 N1 C31 . . . . -75.6(3) ?
Tm1 Tm1 N1 C31 2 . . . -33.8(3) ?
O3 Tm1 N1 C42 2 . . . -163.31(18) ?
O12 Tm1 N1 C42 2 . . . 178.0(2) ?
O11 Tm1 N1 C42 . . . . 32.8(2) ?
O8 Tm1 N1 C42 . . . . -99.8(2) ?
O7 Tm1 N1 C42 . . . . -60.8(2) ?
O4 Tm1 N1 C42 . . . . 77.7(2) ?
O3 Tm1 N1 C42 . . . . 112.7(2) ?
N2 Tm1 N1 C42 . . . . -8.6(2) ?
C20 Tm1 N1 C42 . . . . -80.3(2) ?
C10 Tm1 N1 C42 . . . . 95.5(2) ?
Tm1 Tm1 N1 C42 2 . . . 137.26(18) ?
O3 Tm1 N2 C40 2 . . . -16.0(3) ?
O12 Tm1 N2 C40 2 . . . -165.9(2) ?
O11 Tm1 N2 C40 . . . . 33.5(3) ?
O8 Tm1 N2 C40 . . . . -98.9(3) ?
O7 Tm1 N2 C40 . . . . -45.3(3) ?
O4 Tm1 N2 C40 . . . . 114.0(3) ?
O3 Tm1 N2 C40 . . . . 91.2(3) ?
N1 Tm1 N2 C40 . . . . -175.8(3) ?
C20 Tm1 N2 C40 . . . . -72.9(3) ?
C10 Tm1 N2 C40 . . . . 104.1(3) ?
Tm1 Tm1 N2 C40 2 . . . 51.3(3) ?
O3 Tm1 N2 C41 2 . . . 167.8(2) ?
O12 Tm1 N2 C41 2 . . . 17.9(3) ?
O11 Tm1 N2 C41 . . . . -142.6(2) ?
O8 Tm1 N2 C41 . . . . 84.9(2) ?
O7 Tm1 N2 C41 . . . . 138.5(2) ?
O4 Tm1 N2 C41 . . . . -62.1(2) ?
O3 Tm1 N2 C41 . . . . -85.0(2) ?
N1 Tm1 N2 C41 . . . . 8.0(2) ?
C20 Tm1 N2 C41 . . . . 111.0(2) ?
C10 Tm1 N2 C41 . . . . -72.1(2) ?
Tm1 Tm1 N2 C41 2 . . . -124.9(2) ?
C1 O1 C2 C3 . . . . -17.4(4) ?
C1 O1 C2 C7 . . . . 163.7(3) ?
O3 Tm1 O3 C10 2 . . . 170.6(2) ?
O12 Tm1 O3 C10 2 . . . -109.14(17) ?
O11 Tm1 O3 C10 . . . . 89.95(17) ?
O8 Tm1 O3 C10 . . . . -131.31(18) ?
O7 Tm1 O3 C10 . . . . 129.97(17) ?
O4 Tm1 O3 C10 . . . . 0.58(16) ?
N2 Tm1 O3 C10 . . . . 29.2(2) ?
N1 Tm1 O3 C10 . . . . -41.16(17) ?
C20 Tm1 O3 C10 . . . . 170.5(2) ?
Tm1 Tm1 O3 C10 2 . . . 170.6(2) ?
O3 Tm1 O3 Tm1 2 . . 2 0.0 ?
O12 Tm1 O3 Tm1 2 . . 2 80.27(8) ?
O11 Tm1 O3 Tm1 . . . 2 -80.64(8) ?
O8 Tm1 O3 Tm1 . . . 2 58.10(16) ?
O7 Tm1 O3 Tm1 . . . 2 -40.62(13) ?
O4 Tm1 O3 Tm1 . . . 2 -170.01(13) ?
N2 Tm1 O3 Tm1 . . . 2 -141.43(9) ?
N1 Tm1 O3 Tm1 . . . 2 148.25(9) ?
C20 Tm1 O3 Tm1 . . . 2 -0.1(2) ?
C10 Tm1 O3 Tm1 . . . 2 -170.6(2) ?
O1 C2 C3 C4 . . . . 178.1(3) ?
C7 C2 C3 C4 . . . . -3.1(5) ?
O3 Tm1 O4 C10 2 . . . -12.2(2) ?
O12 Tm1 O4 C10 2 . . . 62.79(19) ?
O11 Tm1 O4 C10 . . . . -76.13(18) ?
O8 Tm1 O4 C10 . . . . 139.46(18) ?
O7 Tm1 O4 C10 . . . . -123.88(19) ?
O3 Tm1 O4 C10 . . . . -0.60(16) ?
N2 Tm1 O4 C10 . . . . -156.9(2) ?
N1 Tm1 O4 C10 . . . . 135.4(2) ?
C20 Tm1 O4 C10 . . . . -171.3(2) ?
Tm1 Tm1 O4 C10 2 . . . -6.26(18) ?
C2 C3 C4 C5 . . . . -1.3(5) ?
C3 C4 C5 C6 . . . . 4.3(5) ?
C3 C4 C5 C9 . . . . -172.3(3) ?
C4 C5 C6 C7 . . . . -3.0(5) ?
C9 C5 C6 C7 . . . . 173.6(3) ?
O3 Tm1 O7 C20 2 . . . 102.08(17) ?
O12 Tm1 O7 C20 2 . . . 41.48(19) ?
O11 Tm1 O7 C20 . . . . -178.85(17) ?
O8 Tm1 O7 C20 . . . . 1.68(16) ?
O4 Tm1 O7 C20 . . . . -130.47(17) ?
O3 Tm1 O7 C20 . . . . 142.17(16) ?
N2 Tm1 O7 C20 . . . . -96.29(18) ?
N1 Tm1 O7 C20 . . . . -47.19(18) ?
C10 Tm1 O7 C20 . . . . -175.35(16) ?
Tm1 Tm1 O7 C20 2 . . . 119.15(16) ?
C8 O2 C7 C6 . . . . -12.4(5) ?
C8 O2 C7 C2 . . . . 168.0(3) ?
C5 C6 C7 O2 . . . . 179.1(3) ?
C5 C6 C7 C2 . . . . -1.2(5) ?
C3 C2 C7 O2 . . . . -176.0(3) ?
O1 C2 C7 O2 . . . . 2.9(4) ?
C3 C2 C7 C6 . . . . 4.3(4) ?
O1 C2 C7 C6 . . . . -176.8(3) ?
O3 Tm1 O8 C20 2 . . . -73.46(17) ?
O12 Tm1 O8 C20 2 . . . -149.01(18) ?
O11 Tm1 O8 C20 . . . . -2.3(2) ?
O7 Tm1 O8 C20 . . . . -1.66(16) ?
O4 Tm1 O8 C20 . . . . 129.61(17) ?
O3 Tm1 O8 C20 . . . . -127.64(18) ?
N2 Tm1 O8 C20 . . . . 68.32(18) ?
N1 Tm1 O8 C20 . . . . 133.45(18) ?
C10 Tm1 O8 C20 . . . . 174.55(18) ?
Tm1 Tm1 O8 C20 2 . . . -92.58(17) ?
C4 C5 C9 C10 . . . . -128.0(4) ?
C6 C5 C9 C10 . . . . 55.6(5) ?
Tm1 O4 C10 O3 . . . . 1.1(3) ?
Tm1 O4 C10 C9 . . . . -179.4(3) ?
Tm1 O3 C10 O4 2 . . . 153.6(4) ?
Tm1 O3 C10 O4 . . . . -1.1(3) ?
Tm1 O3 C10 C9 2 . . . -26.0(7) ?
Tm1 O3 C10 C9 . . . . 179.4(3) ?
Tm1 O3 C10 Tm1 2 . . . 154.6(5) ?
C5 C9 C10 O4 . . . . 9.4(5) ?
C5 C9 C10 O3 . . . . -171.1(3) ?
O3 Tm1 C10 O4 2 . . . 169.83(18) ?
O12 Tm1 C10 O4 2 . . . -116.22(19) ?
O11 Tm1 C10 O4 . . . . 97.43(18) ?
O8 Tm1 C10 O4 . . . . -80.1(3) ?
O7 Tm1 C10 O4 . . . . 93.9(2) ?
O3 Tm1 C10 O4 . . . . 178.9(3) ?
N2 Tm1 C10 O4 . . . . 23.0(2) ?
N1 Tm1 C10 O4 . . . . -40.31(18) ?
Tm1 Tm1 C10 O4 2 . . . 172.9(2) ?
O3 Tm1 C10 O3 2 . . . -9.1(2) ?
O12 Tm1 C10 O3 2 . . . 64.85(16) ?
O11 Tm1 C10 O3 . . . . -81.50(16) ?
O8 Tm1 C10 O3 . . . . 101.0(2) ?
O7 Tm1 C10 O3 . . . . -85.0(2) ?
O4 Tm1 C10 O3 . . . . -178.9(3) ?
N2 Tm1 C10 O3 . . . . -155.98(16) ?
N1 Tm1 C10 O3 . . . . 140.75(17) ?
Tm1 Tm1 C10 O3 2 . . . -6.08(13) ?
O3 Tm1 O11 C30 2 . . . -22.7(3) ?
O12 Tm1 O11 C30 2 . . . 25.6(3) ?
O8 Tm1 O11 C30 . . . . -99.8(3) ?
O7 Tm1 O11 C30 . . . . -100.4(3) ?
O4 Tm1 O11 C30 . . . . 107.5(3) ?
O3 Tm1 O11 C30 . . . . 53.5(3) ?
N2 Tm1 O11 C30 . . . . -173.4(3) ?
N1 Tm1 O11 C30 . . . . 149.0(3) ?
C20 Tm1 O11 C30 . . . . -100.9(3) ?
C10 Tm1 O11 C30 . . . . 81.5(3) ?
Tm1 Tm1 O11 C30 2 . . . 16.9(3) ?
C11 O5 C12 C13 . . . . -5.0(6) ?
C11 O5 C12 C17 . . . . 174.0(4) ?
O5 C12 C13 C14 . . . . 178.4(4) ?
C17 C12 C13 C14 . . . . -0.7(6) ?
C12 C13 C14 C15 . . . . 0.1(6) ?
C13 C14 C15 C16 . . . . 1.0(6) ?
C13 C14 C15 C19 . . . . 179.3(3) ?
C14 C15 C16 C17 . . . . -1.6(5) ?
C19 C15 C16 C17 . . . . -179.9(3) ?
C18 O6 C17 C16 . . . . -7.7(6) ?
C18 O6 C17 C12 . . . . 172.8(4) ?
C15 C16 C17 O6 . . . . -178.4(3) ?
C15 C16 C17 C12 . . . . 1.1(5) ?
C13 C12 C17 O6 . . . . 179.7(3) ?
O5 C12 C17 O6 . . . . 0.5(5) ?
C13 C12 C17 C16 . . . . 0.1(6) ?
O5 C12 C17 C16 . . . . -179.1(3) ?
C16 C15 C19 C20 . . . . 102.8(4) ?
C14 C15 C19 C20 . . . . -75.4(4) ?
Tm1 O7 C20 O8 . . . . -3.0(3) ?
Tm1 O7 C20 C19 . . . . 177.8(3) ?
Tm1 O8 C20 O7 . . . . 3.1(3) ?
Tm1 O8 C20 C19 . . . . -177.6(2) ?
C15 C19 C20 O8 . . . . -171.4(3) ?
O3 Tm1 C20 O7 2 . . . -72.51(16) ?
O12 Tm1 C20 O7 2 . . . -145.79(16) ?
O11 Tm1 C20 O7 . . . . 1.14(17) ?
O8 Tm1 C20 O7 . . . . -177.0(3) ?
O4 Tm1 C20 O7 . . . . 90.2(2) ?
O3 Tm1 C20 O7 . . . . -72.4(3) ?
N2 Tm1 C20 O7 . . . . 75.68(17) ?
N1 Tm1 C20 O7 . . . . 137.93(16) ?
Tm1 Tm1 C20 O7 2 . . . -72.47(17) ?
O3 Tm1 C20 O8 2 . . . 104.51(17) ?
O12 Tm1 C20 O8 2 . . . 31.24(18) ?
O11 Tm1 C20 O8 . . . . 178.16(16) ?
O7 Tm1 C20 O8 . . . . 177.0(3) ?
O4 Tm1 C20 O8 . . . . -92.7(2) ?
O3 Tm1 C20 O8 . . . . 104.6(2) ?
N2 Tm1 C20 O8 . . . . -107.29(18) ?
N1 Tm1 C20 O8 . . . . -45.04(18) ?
Tm1 Tm1 C20 O8 2 . . . 104.56(17) ?
C21 O9 C22 C27 . . . . 173.0(4) ?
C21 O9 C22 C23 . . . . -7.0(6) ?
C27 C22 C23 C24 . . . . -0.2(6) ?
O9 C22 C23 C24 . . . . 179.8(4) ?
C22 C23 C24 C25 . . . . -0.3(5) ?
C22 C23 C24 C29 . . . . 179.9(3) ?
C23 C24 C25 C26 . . . . 0.1(5) ?
C29 C24 C25 C26 . . . . 179.9(3) ?
C24 C25 C26 C27 . . . . 0.6(6) ?
C28 O10 C27 C22 . . . . -178.8(4) ?
C28 O10 C27 C26 . . . . 0.1(6) ?
O9 C22 C27 O10 . . . . -0.2(5) ?
C23 C22 C27 O10 . . . . 179.8(3) ?
O9 C22 C27 C26 . . . . -179.1(4) ?
C23 C22 C27 C26 . . . . 0.9(6) ?
C25 C26 C27 O10 . . . . -179.9(4) ?
C25 C26 C27 C22 . . . . -1.1(6) ?
C25 C24 C29 C30 . . . . 48.9(4) ?
C23 C24 C29 C30 . . . . -131.3(3) ?
Tm1 O12 C30 O11 2 . . . 8.3(5) ?
Tm1 O12 C30 C29 2 . . . -169.3(2) ?
Tm1 O11 C30 O12 . . . . -22.4(5) ?
Tm1 O11 C30 C29 . . . . 155.2(2) ?
C24 C29 C30 O12 . . . . 74.1(4) ?
C24 C29 C30 O11 . . . . -103.7(3) ?
C42 N1 C31 C32 . . . . 0.9(5) ?
Tm1 N1 C31 C32 . . . . 171.9(3) ?
N1 C31 C32 C33 . . . . -1.5(6) ?
C31 C32 C33 C34 . . . . 0.4(5) ?
C32 C33 C34 C42 . . . . 1.0(5) ?
C32 C33 C34 C35 . . . . -179.0(3) ?
C33 C34 C35 C36 . . . . -177.3(4) ?
C42 C34 C35 C36 . . . . 2.7(6) ?
C34 C35 C36 C37 . . . . -0.4(6) ?
C35 C36 C37 C38 . . . . 178.0(4) ?
C35 C36 C37 C41 . . . . -3.0(6) ?
C41 C37 C38 C39 . . . . -0.1(5) ?
C36 C37 C38 C39 . . . . 178.8(4) ?
C37 C38 C39 C40 . . . . -2.1(6) ?
C41 N2 C40 C39 . . . . 0.7(5) ?
Tm1 N2 C40 C39 . . . . -175.5(3) ?
C38 C39 C40 N2 . . . . 1.9(6) ?
C40 N2 C41 C37 . . . . -3.0(5) ?
Tm1 N2 C41 C37 . . . . 173.2(2) ?
C40 N2 C41 C42 . . . . 176.6(3) ?
Tm1 N2 C41 C42 . . . . -7.1(4) ?
C38 C37 C41 N2 . . . . 2.8(5) ?
C36 C37 C41 N2 . . . . -176.2(3) ?
C38 C37 C41 C42 . . . . -176.8(3) ?
C36 C37 C41 C42 . . . . 4.1(5) ?
C31 N1 C42 C34 . . . . 0.6(4) ?
Tm1 N1 C42 C34 . . . . -171.0(2) ?
C31 N1 C42 C41 . . . . -179.5(3) ?
Tm1 N1 C42 C41 . . . . 8.9(4) ?
C33 C34 C42 N1 . . . . -1.6(5) ?
C35 C34 C42 N1 . . . . 178.4(3) ?
C33 C34 C42 C41 . . . . 178.5(3) ?
C35 C34 C42 C41 . . . . -1.5(5) ?
N2 C41 C42 N1 . . . . -1.5(4) ?
C37 C41 C42 N1 . . . . 178.2(3) ?
N2 C41 C42 C34 . . . . 178.4(3) ?
C37 C41 C42 C34 . . . . -1.9(5) ?
