#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227903.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_2227903
loop_
_publ_author_name
'Zhao, Guo-Liang'
'Liu, Jia-Lu'
'Liu, Jian-Feng'
_publ_section_title
;
 Tetrakis(μ-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
;
_journal_coeditor_code           PV2299
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1272
_journal_page_last               m1273
_journal_paper_doi               10.1107/S1600536810036408
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ho2 (C10 H11 O4)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C84 H82 Ho2 N4 O24'
_chemical_formula_sum            'C84 H82 Ho2 N4 O24'
_chemical_formula_weight         1861.40
_chemical_name_systematic
;
Tetrakis(μ-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-
phenanthroline)holmium(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                91.0200(10)
_cell_angle_beta                 103.5470(10)
_cell_angle_gamma                115.4770(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3069(2)
_cell_length_b                   12.3789(2)
_cell_length_c                   14.6591(2)
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.44
_cell_volume                     1942.03(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31540
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0325
_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)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                7217
_reflns_number_total             8930
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2299.cif
_cod_data_source_block           I
_cod_original_cell_volume        1942.03(5)
_cod_database_code               2227903
_cod_database_fobs_code          2227903
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
Ho Ho 0.322299(13) 0.394135(14) -0.031917(10) 0.03732(6) Uani d . 1 . .
N N1 0.1393(2) 0.3395(2) -0.18380(19) 0.0423(6) Uani d . 1 . .
O O1 0.3971(2) -0.0570(3) 0.33827(19) 0.0714(8) Uani d . 1 . .
C C1 0.4836(4) -0.0673(4) 0.2938(3) 0.0801(13) Uani d . 1 . .
H H1A 0.5372 -0.0928 0.3367 0.120 Uiso calc R 1 . .
H H1B 0.5331 0.0096 0.2766 0.120 Uiso calc R 1 . .
H H1C 0.4391 -0.1257 0.2379 0.120 Uiso calc R 1 . .
N N2 0.1144(2) 0.3556(2) -0.0045(2) 0.0460(7) Uani d . 1 . .
O O2 0.2650(3) -0.0150(3) 0.43207(18) 0.0762(8) Uani d . 1 . .
C C2 0.3127(3) -0.0213(3) 0.2872(3) 0.0519(9) Uani d . 1 . .
O O3 0.2761(2) 0.2511(2) 0.08389(15) 0.0446(5) Uani d . 1 . .
C C3 0.2930(3) -0.0101(3) 0.1925(2) 0.0506(8) Uani d . 1 . .
H H3A 0.3412 -0.0257 0.1587 0.061 Uiso calc R 1 . .
O O4 0.2375(2) 0.1805(2) -0.06397(15) 0.0523(6) Uani d . 1 . .
C C4 0.2034(3) 0.0236(3) 0.1462(2) 0.0482(8) Uani d . 1 . .
O O5 0.1107(2) 0.7367(2) -0.36823(16) 0.0632(7) Uani d . 1 . .
C C5 0.1341(3) 0.0471(3) 0.1985(3) 0.0586(10) Uani d . 1 . .
H H5A 0.0735 0.0702 0.1686 0.070 Uiso calc R 1 . .
O O6 0.1314(2) 0.9430(2) -0.30608(15) 0.0489(6) Uani d . 1 . .
C C6 0.1524(4) 0.0372(3) 0.2934(3) 0.0594(10) Uani d . 1 . .
H H6A 0.1052 0.0544 0.3271 0.071 Uiso calc R 1 . .
O O7 0.29365(19) 0.57028(19) -0.08541(15) 0.0450(5) Uani d . 1 . .
C C7 0.2409(3) 0.0017(3) 0.3386(2) 0.0521(9) Uani d . 1 . .
O O8 0.48677(19) 0.59853(19) -0.04397(14) 0.0429(5) Uani d . 1 . .
C C8 0.1892(5) -0.0028(5) 0.4850(3) 0.0941(15) Uani d . 1 . .
H H8A 0.2158 -0.0167 0.5488 0.141 Uiso calc R 1 . .
H H8B 0.1040 -0.0606 0.4572 0.141 Uiso calc R 1 . .
H H8C 0.1956 0.0773 0.4854 0.141 Uiso calc R 1 . .
O O9 0.6574(3) 0.3196(3) 0.50641(19) 0.0787(8) Uani d . 1 . .
C C9 0.1854(4) 0.0357(3) 0.0430(2) 0.0548(9) Uani d . 1 . .
H H9A 0.0968 -0.0057 0.0115 0.066 Uiso calc R 1 . .
H H9B 0.2257 -0.0048 0.0167 0.066 Uiso calc R 1 . .
C C10 0.2361(3) 0.1644(3) 0.0208(2) 0.0411(7) Uani d . 1 . .
O O10 0.7495(3) 0.5463(3) 0.5641(2) 0.0917(10) Uani d . 1 . .
C C11 0.0784(4) 0.6144(3) -0.3965(3) 0.0790(14) Uani d . 1 . .
H H11A 0.0167 0.5865 -0.4566 0.118 Uiso calc R 1 . .
H H11B 0.0453 0.5662 -0.3501 0.118 Uiso calc R 1 . .
H H11C 0.1515 0.6075 -0.4021 0.118 Uiso calc R 1 . .
O O11 0.5943(2) 0.6253(2) 0.15514(14) 0.0491(6) Uani d . 1 . .
C C12 0.1977(3) 0.7908(3) -0.2841(2) 0.0404(7) Uani d . 1 . .
O O12 0.3859(2) 0.5183(2) 0.11182(15) 0.0440(5) Uani d . 1 . .
C C13 0.2748(3) 0.7456(3) -0.2339(2) 0.0414(7) Uani d . 1 . .
H H13A 0.2698 0.6732 -0.2581 0.050 Uiso calc R 1 . .
C C14 0.3601(3) 0.8069(3) -0.1476(2) 0.0421(7) Uani d . 1 . .
C C15 0.3611(3) 0.9104(3) -0.1123(2) 0.0547(9) Uani d . 1 . .
H H15A 0.4136 0.9494 -0.0528 0.066 Uiso calc R 1 . .
C C16 0.2862(3) 0.9592(3) -0.1626(2) 0.0495(9) Uani d . 1 . .
H H16A 0.2905 1.0309 -0.1375 0.059 Uiso calc R 1 . .
C C17 0.2062(3) 0.9011(3) -0.2490(2) 0.0375(7) Uani d . 1 . .
C C18 0.1639(4) 1.0674(3) -0.2852(2) 0.0566(10) Uani d . 1 . .
H H18A 0.1061 1.0873 -0.3290 0.085 Uiso calc R 1 . .
H H18B 0.2469 1.1155 -0.2907 0.085 Uiso calc R 1 . .
H H18C 0.1606 1.0833 -0.2218 0.085 Uiso calc R 1 . .
C C19 0.4543(3) 0.7644(3) -0.0977(3) 0.0516(9) Uani d . 1 . .
H H19A 0.5109 0.7745 -0.1367 0.062 Uiso calc R 1 . .
H H19B 0.5033 0.8180 -0.0388 0.062 Uiso calc R 1 . .
C C20 0.4062(3) 0.6372(3) -0.0751(2) 0.0369(7) Uani d . 1 . .
C C21 0.6063(5) 0.1934(4) 0.4770(3) 0.0975(16) Uani d . 1 . .
H H21A 0.6440 0.1579 0.5241 0.146 Uiso calc R 1 . .
H H21B 0.6228 0.1806 0.4179 0.146 Uiso calc R 1 . .
H H21C 0.5178 0.1567 0.4692 0.146 Uiso calc R 1 . .
C C22 0.6133(3) 0.3835(4) 0.4469(2) 0.0568(9) Uani d . 1 . .
C C23 0.5234(4) 0.3343(4) 0.3615(3) 0.0631(10) Uani d . 1 . .
H H23A 0.4896 0.2522 0.3409 0.076 Uiso calc R 1 . .
C C24 0.4832(4) 0.4065(3) 0.3063(2) 0.0569(9) Uani d . 1 . .
H H24A 0.4225 0.3723 0.2490 0.068 Uiso calc R 1 . .
C C25 0.5318(3) 0.5279(3) 0.3352(2) 0.0463(8) Uani d . 1 . .
C C26 0.6210(3) 0.5777(4) 0.4211(2) 0.0560(9) Uani d . 1 . .
H H26A 0.6544 0.6599 0.4415 0.067 Uiso calc R 1 . .
C C27 0.6610(3) 0.5055(4) 0.4772(3) 0.0598(10) Uani d . 1 . .
C C28 0.7925(5) 0.6654(5) 0.6041(3) 0.0988(17) Uani d . 1 . .
H H28A 0.8530 0.6815 0.6638 0.148 Uiso calc R 1 . .
H H28B 0.7236 0.6772 0.6136 0.148 Uiso calc R 1 . .
H H28C 0.8304 0.7195 0.5622 0.148 Uiso calc R 1 . .
C C29 0.4864(3) 0.6051(3) 0.2731(2) 0.0514(9) Uani d . 1 . .
H H29A 0.5396 0.6898 0.2974 0.062 Uiso calc R 1 . .
H H29B 0.4020 0.5868 0.2747 0.062 Uiso calc R 1 . .
C C30 0.4886(3) 0.5814(3) 0.1712(2) 0.0426(8) Uani d . 1 . .
C C31 0.1508(3) 0.3323(3) -0.2708(2) 0.0501(8) Uani d . 1 . .
H H31A 0.2250 0.3356 -0.2788 0.060 Uiso calc R 1 . .
C C32 0.0572(3) 0.3199(3) -0.3513(3) 0.0599(10) Uani d . 1 . .
H H32A 0.0678 0.3122 -0.4114 0.072 Uiso calc R 1 . .
C C33 -0.0500(3) 0.3191(3) -0.3402(3) 0.0611(11) Uani d . 1 . .
H H33A -0.1130 0.3118 -0.3930 0.073 Uiso calc R 1 . .
C C34 -0.0651(3) 0.3292(3) -0.2503(3) 0.0515(9) Uani d . 1 . .
C C35 -0.1740(3) 0.3324(3) -0.2336(4) 0.0700(12) Uani d . 1 . .
H H35A -0.2363 0.3308 -0.2845 0.084 Uiso calc R 1 . .
C C36 -0.1871(3) 0.3376(3) -0.1459(4) 0.0727(13) Uani d . 1 . .
H H36A -0.2588 0.3393 -0.1370 0.087 Uiso calc R 1 . .
C C37 -0.0930(3) 0.3408(3) -0.0650(3) 0.0589(10) Uani d . 1 . .
C C38 -0.1051(4) 0.3425(3) 0.0270(4) 0.0698(12) Uani d . 1 . .
H H38A -0.1771 0.3404 0.0384 0.084 Uiso calc R 1 . .
C C39 -0.0106(4) 0.3474(3) 0.1002(3) 0.0680(11) Uani d . 1 . .
H H39A -0.0189 0.3450 0.1616 0.082 Uiso calc R 1 . .
C C40 0.0991(4) 0.3561(3) 0.0812(3) 0.0586(10) Uani d . 1 . .
H H40A 0.1643 0.3625 0.1318 0.070 Uiso calc R 1 . .
C C41 0.0185(3) 0.3453(3) -0.0790(3) 0.0469(8) Uani d . 1 . .
C C42 0.0318(3) 0.3382(3) -0.1724(2) 0.0427(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'
Ho Ho -0.2175 4.6783 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O8 Ho O11 2_665 2_665 75.86(7) ?
O8 Ho O12 2_665 . 75.67(7) ?
O11 Ho O12 2_665 . 138.40(8) ?
O8 Ho O4 2_665 . 89.15(8) ?
O11 Ho O4 2_665 . 79.00(8) ?
O12 Ho O4 . . 129.94(7) ?
O8 Ho O3 2_665 . 75.22(7) ?
O11 Ho O3 2_665 . 123.94(7) ?
O12 Ho O3 . . 76.21(7) ?
O4 Ho O3 . . 53.75(7) ?
O8 Ho O7 2_665 . 124.23(7) ?
O11 Ho O7 2_665 . 93.63(8) ?
O12 Ho O7 . . 78.23(7) ?
O4 Ho O7 . . 143.26(7) ?
O3 Ho O7 . . 142.10(7) ?
O8 Ho O8 2_665 . 73.27(7) ?
O11 Ho O8 2_665 . 71.50(8) ?
O12 Ho O8 . . 71.63(7) ?
O4 Ho O8 . . 148.46(7) ?
O3 Ho O8 . . 139.35(7) ?
O7 Ho O8 . . 51.86(6) ?
O8 Ho N2 2_665 . 141.50(8) ?
O11 Ho N2 2_665 . 139.60(8) ?
O12 Ho N2 . . 78.71(8) ?
O4 Ho N2 . . 85.70(8) ?
O3 Ho N2 . . 71.06(8) ?
O7 Ho N2 . . 76.86(8) ?
O8 Ho N2 . . 124.29(7) ?
O8 Ho N1 2_665 . 150.25(8) ?
O11 Ho N1 2_665 . 75.80(8) ?
O12 Ho N1 . . 133.15(7) ?
O4 Ho N1 . . 76.77(8) ?
O3 Ho N1 . . 114.33(8) ?
O7 Ho N1 . . 66.55(7) ?
O8 Ho N1 . . 105.76(7) ?
N2 Ho N1 . . 64.32(9) ?
O8 Ho C10 2_665 . 81.66(8) ?
O11 Ho C10 2_665 . 102.29(9) ?
O12 Ho C10 . . 102.89(9) ?
O4 Ho C10 . . 27.08(8) ?
O3 Ho C10 . . 26.68(8) ?
O7 Ho C10 . . 152.62(8) ?
O8 Ho C10 . . 154.93(7) ?
N2 Ho C10 . . 76.58(8) ?
N1 Ho C10 . . 95.73(8) ?
O8 Ho C20 2_665 . 99.25(8) ?
O11 Ho C20 2_665 . 81.94(8) ?
O12 Ho C20 . . 73.44(8) ?
O4 Ho C20 . . 156.61(8) ?
O3 Ho C20 . . 149.55(8) ?
O7 Ho C20 . . 25.49(7) ?
O8 Ho C20 . . 26.38(7) ?
N2 Ho C20 . . 100.42(8) ?
N1 Ho C20 . . 85.54(8) ?
C10 Ho C20 . . 175.76(9) ?
O8 Ho Ho 2_665 2_665 38.38(5) ?
O11 Ho Ho 2_665 2_665 69.41(5) ?
O12 Ho Ho . 2_665 69.39(5) ?
O4 Ho Ho . 2_665 122.93(6) ?
O3 Ho Ho . 2_665 109.84(5) ?
O7 Ho Ho . 2_665 86.31(5) ?
O8 Ho Ho . 2_665 34.89(4) ?
N2 Ho Ho . 2_665 146.38(6) ?
N1 Ho Ho . 2_665 134.01(6) ?
C10 Ho Ho . 2_665 120.04(6) ?
C20 Ho Ho . 2_665 61.00(6) ?
C31 N1 C42 . . 118.1(3) ?
C31 N1 Ho . . 123.9(2) ?
C42 N1 Ho . . 117.1(2) ?
C2 O1 C1 . . 117.6(3) ?
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 ?
C40 N2 C41 . . 118.5(3) ?
C40 N2 Ho . . 121.5(2) ?
C41 N2 Ho . . 119.7(2) ?
C7 O2 C8 . . 118.0(3) ?
O1 C2 C3 . . 125.5(3) ?
O1 C2 C7 . . 114.8(3) ?
C3 C2 C7 . . 119.7(3) ?
C10 O3 Ho . . 90.89(18) ?
C2 C3 C4 . . 121.5(3) ?
C2 C3 H3A . . 119.2 ?
C4 C3 H3A . . 119.2 ?
C10 O4 Ho . . 94.0(2) ?
C3 C4 C5 . . 117.9(3) ?
C3 C4 C9 . . 119.9(3) ?
C5 C4 C9 . . 122.2(3) ?
C12 O5 C11 . . 117.2(3) ?
C6 C5 C4 . . 121.7(3) ?
C6 C5 H5A . . 119.2 ?
C4 C5 H5A . . 119.2 ?
C17 O6 C18 . . 116.1(2) ?
C5 C6 C7 . . 119.9(3) ?
C5 C6 H6A . . 120.0 ?
C7 C6 H6A . . 120.0 ?
C20 O7 Ho . . 95.61(16) ?
O2 C7 C6 . . 125.3(3) ?
O2 C7 C2 . . 115.5(3) ?
C6 C7 C2 . . 119.3(3) ?
C20 O8 Ho . 2_665 158.2(2) ?
C20 O8 Ho . . 92.57(19) ?
Ho O8 Ho 2_665 . 106.73(7) ?
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 ?
C22 O9 C21 . . 116.7(3) ?
C4 C9 C10 . . 114.9(3) ?
C4 C9 H9A . . 108.5 ?
C10 C9 H9A . . 108.5 ?
C4 C9 H9B . . 108.5 ?
C10 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
O3 C10 O4 . . 121.3(3) ?
O3 C10 C9 . . 121.1(3) ?
O4 C10 C9 . . 117.6(3) ?
O3 C10 Ho . . 62.44(17) ?
O4 C10 Ho . . 58.91(17) ?
C9 C10 Ho . . 176.4(2) ?
C27 O10 C28 . . 118.2(3) ?
O5 C11 H11A . . 109.5 ?
O5 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O5 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C30 O11 Ho . 2_665 137.0(2) ?
O5 C12 C13 . . 125.1(3) ?
O5 C12 C17 . . 115.0(3) ?
C13 C12 C17 . . 119.9(3) ?
C30 O12 Ho . . 135.23(19) ?
C12 C13 C14 . . 120.9(3) ?
C12 C13 H13A . . 119.5 ?
C14 C13 H13A . . 119.5 ?
C15 C14 C13 . . 118.0(3) ?
C15 C14 C19 . . 121.1(3) ?
C13 C14 C19 . . 120.8(3) ?
C14 C15 C16 . . 122.1(3) ?
C14 C15 H15A . . 118.9 ?
C16 C15 H15A . . 118.9 ?
C17 C16 C15 . . 119.6(3) ?
C17 C16 H16A . . 120.2 ?
C15 C16 H16A . . 120.2 ?
C16 C17 O6 . . 124.6(3) ?
C16 C17 C12 . . 119.3(3) ?
O6 C17 C12 . . 116.1(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 ?
C20 C19 C14 . . 118.1(3) ?
C20 C19 H19A . . 107.8 ?
C14 C19 H19A . . 107.8 ?
C20 C19 H19B . . 107.8 ?
C14 C19 H19B . . 107.8 ?
H19A C19 H19B . . 107.1 ?
O7 C20 O8 . . 120.0(3) ?
O7 C20 C19 . . 123.0(2) ?
O8 C20 C19 . . 117.0(3) ?
O7 C20 Ho . . 58.91(15) ?
O8 C20 Ho . . 61.05(16) ?
C19 C20 Ho . . 178.0(2) ?
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 ?
O9 C22 C23 . . 124.6(4) ?
O9 C22 C27 . . 116.4(3) ?
C23 C22 C27 . . 119.0(3) ?
C22 C23 C24 . . 120.4(4) ?
C22 C23 H23A . . 119.8 ?
C24 C23 H23A . . 119.8 ?
C25 C24 C23 . . 120.8(3) ?
C25 C24 H24A . . 119.6 ?
C23 C24 H24A . . 119.6 ?
C24 C25 C26 . . 119.1(3) ?
C24 C25 C29 . . 119.7(3) ?
C26 C25 C29 . . 121.2(3) ?
C25 C26 C27 . . 120.3(4) ?
C25 C26 H26A . . 119.8 ?
C27 C26 H26A . . 119.8 ?
C22 C27 O10 . . 114.8(3) ?
C22 C27 C26 . . 120.3(3) ?
O10 C27 C26 . . 124.8(4) ?
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 ?
C25 C29 C30 . . 110.6(3) ?
C25 C29 H29A . . 109.5 ?
C30 C29 H29A . . 109.5 ?
C25 C29 H29B . . 109.5 ?
C30 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
O12 C30 O11 . . 126.1(3) ?
O12 C30 C29 . . 117.4(3) ?
O11 C30 C29 . . 116.4(3) ?
N1 C31 C32 . . 123.2(3) ?
N1 C31 H31A . . 118.4 ?
C32 C31 H31A . . 118.4 ?
C33 C32 C31 . . 118.9(4) ?
C33 C32 H32A . . 120.6 ?
C31 C32 H32A . . 120.6 ?
C32 C33 C34 . . 120.0(3) ?
C32 C33 H33A . . 120.0 ?
C34 C33 H33A . . 120.0 ?
C33 C34 C42 . . 118.1(3) ?
C33 C34 C35 . . 122.8(4) ?
C42 C34 C35 . . 119.1(4) ?
C36 C35 C34 . . 121.0(4) ?
C36 C35 H35A . . 119.5 ?
C34 C35 H35A . . 119.5 ?
C35 C36 C37 . . 121.5(4) ?
C35 C36 H36A . . 119.3 ?
C37 C36 H36A . . 119.3 ?
C38 C37 C41 . . 118.2(4) ?
C38 C37 C36 . . 123.2(4) ?
C41 C37 C36 . . 118.6(4) ?
C39 C38 C37 . . 119.6(3) ?
C39 C38 H38A . . 120.2 ?
C37 C38 H38A . . 120.2 ?
C38 C39 C40 . . 118.9(4) ?
C38 C39 H39A . . 120.6 ?
C40 C39 H39A . . 120.6 ?
N2 C40 C39 . . 123.3(4) ?
N2 C40 H40A . . 118.4 ?
C39 C40 H40A . . 118.4 ?
N2 C41 C37 . . 121.4(3) ?
N2 C41 C42 . . 118.8(3) ?
C37 C41 C42 . . 119.8(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
Ho O8 2_665 2.3142(18) ?
Ho O11 2_665 2.332(2) ?
Ho O12 . 2.343(2) ?
Ho O4 . 2.378(2) ?
Ho O3 . 2.456(2) ?
Ho O7 . 2.4670(19) ?
Ho O8 . 2.511(2) ?
Ho N2 . 2.524(2) ?
Ho N1 . 2.603(2) ?
Ho C10 . 2.770(3) ?
Ho C20 . 2.867(3) ?
Ho Ho 2_665 3.8741(3) ?
N1 C31 . 1.322(4) ?
N1 C42 . 1.366(4) ?
O1 C2 . 1.370(4) ?
O1 C1 . 1.419(5) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
N2 C40 . 1.314(4) ?
N2 C41 . 1.365(4) ?
O2 C7 . 1.372(4) ?
O2 C8 . 1.397(5) ?
C2 C3 . 1.372(5) ?
C2 C7 . 1.395(5) ?
O3 C10 . 1.244(4) ?
C3 C4 . 1.381(4) ?
C3 H3A . 0.9300 ?
O4 C10 . 1.264(4) ?
C4 C5 . 1.383(5) ?
C4 C9 . 1.496(4) ?
O5 C12 . 1.361(3) ?
O5 C11 . 1.416(4) ?
C5 C6 . 1.372(5) ?
C5 H5A . 0.9300 ?
O6 C17 . 1.372(3) ?
O6 C18 . 1.421(4) ?
C6 C7 . 1.380(5) ?
C6 H6A . 0.9300 ?
O7 C20 . 1.240(4) ?
O8 C20 . 1.275(3) ?
O8 Ho 2_665 2.3142(18) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
O9 C22 . 1.361(4) ?
O9 C21 . 1.423(5) ?
C9 C10 . 1.514(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
O10 C27 . 1.385(4) ?
O10 C28 . 1.396(5) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
O11 C30 . 1.258(4) ?
O11 Ho 2_665 2.332(2) ?
C12 C13 . 1.377(4) ?
C12 C17 . 1.403(4) ?
O12 C30 . 1.255(4) ?
C13 C14 . 1.391(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.367(4) ?
C14 C19 . 1.516(4) ?
C15 C16 . 1.391(4) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.366(4) ?
C16 H16A . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 C20 . 1.500(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.382(5) ?
C22 C27 . 1.383(5) ?
C23 C24 . 1.384(5) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.371(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.384(5) ?
C25 C29 . 1.517(4) ?
C26 C27 . 1.389(5) ?
C26 H26A . 0.9300 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.527(4) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C31 C32 . 1.395(4) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.362(5) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.384(5) ?
C33 H33A . 0.9300 ?
C34 C42 . 1.408(4) ?
C34 C35 . 1.433(5) ?
C35 C36 . 1.337(6) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.437(6) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.391(6) ?
C37 C41 . 1.413(4) ?
C38 C39 . 1.363(6) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.402(5) ?
C39 H39A . 0.9300 ?
C40 H40A . 0.9300 ?
C41 C42 . 1.422(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C40 H40A O3 . 0.93 2.52 2.972(4) 110
C8 H8A O6 1_546 0.96 2.55 3.319(5) 138
C16 H16A O4 1_565 0.93 2.51 3.410(4) 162
C18 H18C O4 1_565 0.96 2.36 3.266(4) 156
C21 H21C O1 . 0.96 2.83 3.291(6) 111
C21 H21C O2 . 0.96 2.82 3.749(6) 162
C31 H31A O11 2_665 0.93 2.37 3.008(4) 126
C38 H38A O7 2_565 0.93 2.36 3.215(4) 153
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
O8 Ho N1 C31 2_665 . . . -25.1(3) ?
O11 Ho N1 C31 2_665 . . . -7.1(2) ?
O12 Ho N1 C31 . . . . 138.0(2) ?
O4 Ho N1 C31 . . . . -88.9(3) ?
O3 Ho N1 C31 . . . . -128.2(2) ?
O7 Ho N1 C31 . . . . 93.4(3) ?
O8 Ho N1 C31 . . . . 58.6(3) ?
N2 Ho N1 C31 . . . . 179.6(3) ?
C10 Ho N1 C31 . . . . -108.3(3) ?
C20 Ho N1 C31 . . . . 75.7(2) ?
Ho Ho N1 C31 2_665 . . . 34.5(3) ?
O8 Ho N1 C42 2_665 . . . 166.08(19) ?
O11 Ho N1 C42 2_665 . . . -175.9(2) ?
O12 Ho N1 C42 . . . . -30.8(3) ?
O4 Ho N1 C42 . . . . 102.3(2) ?
O3 Ho N1 C42 . . . . 63.0(2) ?
O7 Ho N1 C42 . . . . -75.4(2) ?
O8 Ho N1 C42 . . . . -110.2(2) ?
N2 Ho N1 C42 . . . . 10.8(2) ?
C10 Ho N1 C42 . . . . 82.9(2) ?
C20 Ho N1 C42 . . . . -93.1(2) ?
Ho Ho N1 C42 2_665 . . . -134.35(19) ?
O8 Ho N2 C40 2_665 . . . 15.4(3) ?
O11 Ho N2 C40 2_665 . . . 166.0(2) ?
O12 Ho N2 C40 . . . . -33.6(3) ?
O4 Ho N2 C40 . . . . 98.6(3) ?
O3 Ho N2 C40 . . . . 45.5(3) ?
O7 Ho N2 C40 . . . . -114.0(3) ?
O8 Ho N2 C40 . . . . -91.9(3) ?
N1 Ho N2 C40 . . . . 176.0(3) ?
C10 Ho N2 C40 . . . . 72.8(3) ?
C20 Ho N2 C40 . . . . -104.2(3) ?
Ho Ho N2 C40 2_665 . . . -52.0(3) ?
O8 Ho N2 C41 2_665 . . . -170.87(19) ?
O11 Ho N2 C41 2_665 . . . -20.2(3) ?
O12 Ho N2 C41 . . . . 140.1(2) ?
O4 Ho N2 C41 . . . . -87.7(2) ?
O3 Ho N2 C41 . . . . -140.7(2) ?
O7 Ho N2 C41 . . . . 59.8(2) ?
O8 Ho N2 C41 . . . . 81.8(2) ?
N1 Ho N2 C41 . . . . -10.3(2) ?
C10 Ho N2 C41 . . . . -113.5(2) ?
C20 Ho N2 C41 . . . . 69.6(2) ?
Ho Ho N2 C41 2_665 . . . 121.7(2) ?
C1 O1 C2 C3 . . . . 9.3(5) ?
C1 O1 C2 C7 . . . . -172.3(3) ?
O8 Ho O3 C10 2_665 . . . -101.02(18) ?
O11 Ho O3 C10 2_665 . . . -39.8(2) ?
O12 Ho O3 C10 . . . . -179.55(18) ?
O4 Ho O3 C10 . . . . -0.98(17) ?
O7 Ho O3 C10 . . . . 131.53(18) ?
O8 Ho O3 C10 . . . . -141.18(16) ?
N2 Ho O3 C10 . . . . 97.85(18) ?
N1 Ho O3 C10 . . . . 49.00(19) ?
C20 Ho O3 C10 . . . . 175.93(17) ?
Ho Ho O3 C10 2_665 . . . -117.85(16) ?
O1 C2 C3 C4 . . . . 178.4(3) ?
C7 C2 C3 C4 . . . . 0.0(5) ?
O8 Ho O4 C10 2_665 . . . 73.18(18) ?
O11 Ho O4 C10 2_665 . . . 148.94(19) ?
O12 Ho O4 C10 . . . . 2.8(2) ?
O3 Ho O4 C10 . . . . 0.96(16) ?
O7 Ho O4 C10 . . . . -129.84(18) ?
O8 Ho O4 C10 . . . . 128.11(18) ?
N2 Ho O4 C10 . . . . -68.64(19) ?
N1 Ho O4 C10 . . . . -133.25(19) ?
C20 Ho O4 C10 . . . . -175.08(19) ?
Ho Ho O4 C10 2_665 . . . 92.49(18) ?
C2 C3 C4 C5 . . . . 0.6(5) ?
C2 C3 C4 C9 . . . . 179.6(3) ?
C3 C4 C5 C6 . . . . -0.2(5) ?
C9 C4 C5 C6 . . . . -179.2(3) ?
C4 C5 C6 C7 . . . . -0.7(6) ?
O8 Ho O7 C20 2_665 . . . 12.7(2) ?
O11 Ho O7 C20 2_665 . . . -62.64(18) ?
O12 Ho O7 C20 . . . . 76.13(18) ?
O4 Ho O7 C20 . . . . -139.07(18) ?
O3 Ho O7 C20 . . . . 124.53(18) ?
O8 Ho O7 C20 . . . . 0.35(16) ?
N2 Ho O7 C20 . . . . 157.12(19) ?
N1 Ho O7 C20 . . . . -135.5(2) ?
C10 Ho O7 C20 . . . . 171.47(19) ?
Ho Ho O7 C20 2_665 . . . 6.43(17) ?
C8 O2 C7 C6 . . . . 4.3(6) ?
C8 O2 C7 C2 . . . . -174.9(4) ?
C5 C6 C7 O2 . . . . -177.9(4) ?
C5 C6 C7 C2 . . . . 1.3(6) ?
O1 C2 C7 O2 . . . . -0.2(5) ?
C3 C2 C7 O2 . . . . 178.3(3) ?
O1 C2 C7 C6 . . . . -179.5(3) ?
C3 C2 C7 C6 . . . . -0.9(5) ?
O8 Ho O8 C20 2_665 . . . -169.7(2) ?
O11 Ho O8 C20 2_665 . . . 110.00(17) ?
O12 Ho O8 C20 . . . . -89.62(17) ?
O4 Ho O8 C20 . . . . 131.60(18) ?
O3 Ho O8 C20 . . . . -129.07(17) ?
O7 Ho O8 C20 . . . . -0.34(16) ?
N2 Ho O8 C20 . . . . -28.05(19) ?
N1 Ho O8 C20 . . . . 41.30(18) ?
C10 Ho O8 C20 . . . . -170.7(2) ?
Ho Ho O8 C20 2_665 . . . -169.7(2) ?
O8 Ho O8 Ho 2_665 . . 2_665 0.0 ?
O11 Ho O8 Ho 2_665 . . 2_665 -80.31(8) ?
O12 Ho O8 Ho . . . 2_665 80.07(8) ?
O4 Ho O8 Ho . . . 2_665 -58.71(15) ?
O3 Ho O8 Ho . . . 2_665 40.63(13) ?
O7 Ho O8 Ho . . . 2_665 169.35(12) ?
N2 Ho O8 Ho . . . 2_665 141.64(9) ?
N1 Ho O8 Ho . . . 2_665 -149.00(8) ?
C10 Ho O8 Ho . . . 2_665 -1.0(2) ?
C20 Ho O8 Ho . . . 2_665 169.7(2) ?
C3 C4 C9 C10 . . . . -105.6(4) ?
C5 C4 C9 C10 . . . . 73.4(4) ?
Ho O3 C10 O4 . . . . 1.7(3) ?
Ho O3 C10 C9 . . . . -179.1(3) ?
Ho O4 C10 O3 . . . . -1.8(3) ?
Ho O4 C10 C9 . . . . 179.0(2) ?
C4 C9 C10 O3 . . . . -7.7(5) ?
C4 C9 C10 O4 . . . . 171.5(3) ?
O8 Ho C10 O3 2_665 . . . 73.58(17) ?
O11 Ho C10 O3 2_665 . . . 147.05(16) ?
O12 Ho C10 O3 . . . . 0.45(18) ?
O4 Ho C10 O3 . . . . 178.3(3) ?
O7 Ho C10 O3 . . . . -88.8(2) ?
O8 Ho C10 O3 . . . . 74.6(3) ?
N2 Ho C10 O3 . . . . -74.42(18) ?
N1 Ho C10 O3 . . . . -136.28(17) ?
Ho Ho C10 O3 2_665 . . . 73.89(18) ?
O8 Ho C10 O4 2_665 . . . -104.69(18) ?
O11 Ho C10 O4 2_665 . . . -31.22(19) ?
O12 Ho C10 O4 . . . . -177.82(17) ?
O3 Ho C10 O4 . . . . -178.3(3) ?
O7 Ho C10 O4 . . . . 92.9(2) ?
O8 Ho C10 O4 . . . . -103.7(2) ?
N2 Ho C10 O4 . . . . 107.31(19) ?
N1 Ho C10 O4 . . . . 45.45(19) ?
Ho Ho C10 O4 2_665 . . . -104.38(17) ?
C11 O5 C12 C13 . . . . 14.0(5) ?
C11 O5 C12 C17 . . . . -166.3(3) ?
O8 Ho O12 C30 2_665 . . . 22.3(3) ?
O11 Ho O12 C30 2_665 . . . -25.8(3) ?
O4 Ho O12 C30 . . . . 98.8(3) ?
O3 Ho O12 C30 . . . . 100.3(3) ?
O7 Ho O12 C30 . . . . -108.0(3) ?
O8 Ho O12 C30 . . . . -54.5(3) ?
N2 Ho O12 C30 . . . . 173.3(3) ?
N1 Ho O12 C30 . . . . -149.2(3) ?
C10 Ho O12 C30 . . . . 100.1(3) ?
C20 Ho O12 C30 . . . . -82.1(3) ?
Ho Ho O12 C30 2_665 . . . -17.5(3) ?
O5 C12 C13 C14 . . . . -179.2(3) ?
C17 C12 C13 C14 . . . . 1.2(5) ?
C12 C13 C14 C15 . . . . 2.8(5) ?
C12 C13 C14 C19 . . . . -173.3(3) ?
C13 C14 C15 C16 . . . . -4.3(5) ?
C19 C14 C15 C16 . . . . 171.8(3) ?
C14 C15 C16 C17 . . . . 1.7(6) ?
C15 C16 C17 O6 . . . . -177.6(3) ?
C15 C16 C17 C12 . . . . 2.3(5) ?
C18 O6 C17 C16 . . . . 17.2(5) ?
C18 O6 C17 C12 . . . . -162.7(3) ?
O5 C12 C17 C16 . . . . 176.6(3) ?
C13 C12 C17 C16 . . . . -3.8(5) ?
O5 C12 C17 O6 . . . . -3.5(4) ?
C13 C12 C17 O6 . . . . 176.2(3) ?
C15 C14 C19 C20 . . . . 127.4(4) ?
C13 C14 C19 C20 . . . . -56.6(5) ?
Ho O7 C20 O8 . . . . -0.6(3) ?
Ho O7 C20 C19 . . . . 179.3(3) ?
Ho O8 C20 O7 2_665 . . . -151.9(4) ?
Ho O8 C20 O7 . . . . 0.6(3) ?
Ho O8 C20 C19 2_665 . . . 28.1(7) ?
Ho O8 C20 C19 . . . . -179.3(2) ?
Ho O8 C20 Ho 2_665 . . . -152.5(5) ?
C14 C19 C20 O7 . . . . -8.4(5) ?
C14 C19 C20 O8 . . . . 171.5(3) ?
O8 Ho C20 O7 2_665 . . . -169.38(17) ?
O11 Ho C20 O7 2_665 . . . 116.47(18) ?
O12 Ho C20 O7 . . . . -97.44(18) ?
O4 Ho C20 O7 . . . . 80.8(3) ?
O3 Ho C20 O7 . . . . -92.9(2) ?
O8 Ho C20 O7 . . . . -179.4(3) ?
N2 Ho C20 O7 . . . . -22.65(19) ?
N1 Ho C20 O7 . . . . 40.21(18) ?
Ho Ho C20 O7 2_665 . . . -172.7(2) ?
O8 Ho C20 O8 2_665 . . . 10.0(2) ?
O11 Ho C20 O8 2_665 . . . -64.16(16) ?
O12 Ho C20 O8 . . . . 81.94(16) ?
O4 Ho C20 O8 . . . . -99.8(2) ?
O3 Ho C20 O8 . . . . 86.5(2) ?
O7 Ho C20 O8 . . . . 179.4(3) ?
N2 Ho C20 O8 . . . . 156.73(16) ?
N1 Ho C20 O8 . . . . -140.42(17) ?
Ho Ho C20 O8 2_665 . . . 6.72(14) ?
C21 O9 C22 C23 . . . . 0.3(6) ?
C21 O9 C22 C27 . . . . 178.4(4) ?
O9 C22 C23 C24 . . . . 179.1(4) ?
C27 C22 C23 C24 . . . . 1.1(6) ?
C22 C23 C24 C25 . . . . 0.1(6) ?
C23 C24 C25 C26 . . . . -0.8(5) ?
C23 C24 C25 C29 . . . . 179.8(3) ?
C24 C25 C26 C27 . . . . 0.3(5) ?
C29 C25 C26 C27 . . . . 179.7(3) ?
O9 C22 C27 O10 . . . . 1.0(5) ?
C23 C22 C27 O10 . . . . 179.2(4) ?
O9 C22 C27 C26 . . . . -179.8(3) ?
C23 C22 C27 C26 . . . . -1.6(6) ?
C28 O10 C27 C22 . . . . -173.4(4) ?
C28 O10 C27 C26 . . . . 7.4(6) ?
C25 C26 C27 C22 . . . . 0.9(6) ?
C25 C26 C27 O10 . . . . -180.0(3) ?
C24 C25 C29 C30 . . . . -49.1(4) ?
C26 C25 C29 C30 . . . . 131.4(3) ?
Ho O12 C30 O11 . . . . 24.1(5) ?
Ho O12 C30 C29 . . . . -154.3(2) ?
Ho O11 C30 O12 2_665 . . . -10.5(5) ?
Ho O11 C30 C29 2_665 . . . 167.9(2) ?
C25 C29 C30 O12 . . . . 104.4(3) ?
C25 C29 C30 O11 . . . . -74.2(4) ?
C42 N1 C31 C32 . . . . -1.9(5) ?
Ho N1 C31 C32 . . . . -170.6(3) ?
N1 C31 C32 C33 . . . . 2.3(5) ?
C31 C32 C33 C34 . . . . -0.7(5) ?
C32 C33 C34 C42 . . . . -0.9(5) ?
C32 C33 C34 C35 . . . . 178.2(3) ?
C33 C34 C35 C36 . . . . 177.5(4) ?
C42 C34 C35 C36 . . . . -3.4(6) ?
C34 C35 C36 C37 . . . . 0.3(6) ?
C35 C36 C37 C38 . . . . -178.0(4) ?
C35 C36 C37 C41 . . . . 3.6(6) ?
C41 C37 C38 C39 . . . . -0.5(5) ?
C36 C37 C38 C39 . . . . -179.0(4) ?
C37 C38 C39 C40 . . . . 2.9(6) ?
C41 N2 C40 C39 . . . . -0.5(5) ?
Ho N2 C40 C39 . . . . 173.3(3) ?
C38 C39 C40 N2 . . . . -2.4(6) ?
C40 N2 C41 C37 . . . . 3.0(5) ?
Ho N2 C41 C37 . . . . -171.0(2) ?
C40 N2 C41 C42 . . . . -176.7(3) ?
Ho N2 C41 C42 . . . . 9.4(4) ?
C38 C37 C41 N2 . . . . -2.4(5) ?
C36 C37 C41 N2 . . . . 176.1(3) ?
C38 C37 C41 C42 . . . . 177.2(3) ?
C36 C37 C41 C42 . . . . -4.3(5) ?
C31 N1 C42 C34 . . . . 0.1(5) ?
Ho N1 C42 C34 . . . . 169.6(2) ?
C31 N1 C42 C41 . . . . 179.7(3) ?
Ho N1 C42 C41 . . . . -10.9(4) ?
C33 C34 C42 N1 . . . . 1.3(5) ?
C35 C34 C42 N1 . . . . -177.9(3) ?
C33 C34 C42 C41 . . . . -178.3(3) ?
C35 C34 C42 C41 . . . . 2.6(5) ?
N2 C41 C42 N1 . . . . 1.3(4) ?
C37 C41 C42 N1 . . . . -178.3(3) ?
N2 C41 C42 C34 . . . . -179.1(3) ?
C37 C41 C42 C34 . . . . 1.3(5) ?
