#------------------------------------------------------------------------------
#$Date: 2018-09-15 17:48:03 +0300 (Sat, 15 Sep 2018) $
#$Revision: 211009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/69/7116955.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_7116955
loop_
_publ_author_name
'Rong, Weifeng'
'He, Dongliang'
'Wang, Meiyan'
'Mou, Zehuai'
'Cheng, Jianhua'
'Yao, Changguang'
'Li, Shihui'
'Trifonov, Alexander A.'
'Lyubov, Dmitrii M.'
'Cui, Dongmei'
_publ_section_title
;
 Neutral binuclear rare-earth metal complexes with four μ2-bridging hydrides
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5063
_journal_page_last               5065
_journal_paper_doi               10.1039/c4cc07262f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C108 H112 N6 P4 Y2'
_chemical_formula_weight         1794.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-19 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1802(19)
_cell_length_b                   18.730(3)
_cell_length_c                   19.619(2)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      2.81
_cell_volume                     4843.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14471
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1411P)²+50.1970P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3451
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2339
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7116725
_cod_data_source_file            c4cc07262f2.cif
_cod_data_source_block           shelx
_cod_database_code               7116955
#BEGIN Tags that were not found in dictionaries:
_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   0.971
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-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
Y1 Y 0.0000 0.08593(19) 0.0000 0.149(3) Uani 1 2 d S T P
P1 P 0.0910(3) 0.2217(2) 0.0517(2) 0.0416(11) Uani 1 1 d . . .
N1 N 0.0939(10) 0.1428(8) 0.0840(6) 0.045(4) Uani 1 1 d . . .
N2 N 0.0000 0.2248(18) 0.0000 0.085(8) Uani 1 2 d S T P
C10 C 0.1339(12) 0.1263(10) 0.1504(8) 0.043(4) Uani 1 1 d . . .
C11 C 0.0701(12) 0.1326(10) 0.2078(9) 0.051(5) Uani 1 1 d . . .
C12 C -0.0457(13) 0.1506(11) 0.1998(9) 0.055(5) Uani 1 1 d . . .
H12 H -0.0547 0.1723 0.1536 0.066 Uiso 1 1 calc R U .
C13 C -0.0812(17) 0.2052(12) 0.2512(13) 0.085(7) Uani 1 1 d . . .
H13A H -0.0394 0.2483 0.2475 0.128 Uiso 1 1 calc R U .
H13B H -0.0749 0.1854 0.2972 0.128 Uiso 1 1 calc R U .
H13C H -0.1523 0.2173 0.2422 0.128 Uiso 1 1 calc R U .
C14 C -0.1048(19) 0.0837(15) 0.2007(16) 0.112(10) Uani 1 1 d . . .
H14A H -0.0784 0.0511 0.1659 0.168 Uiso 1 1 calc R U .
H14B H -0.1762 0.0943 0.1912 0.168 Uiso 1 1 calc R U .
H14C H -0.0989 0.0613 0.2457 0.168 Uiso 1 1 calc R U .
C15 C 0.1099(16) 0.1183(13) 0.2721(9) 0.077(7) Uani 1 1 d . . .
H15 H 0.0667 0.1204 0.3109 0.092 Uiso 1 1 calc R U .
C16 C 0.2085(14) 0.1015(14) 0.2805(10) 0.077(7) Uani 1 1 d . . .
H16 H 0.2354 0.0955 0.3250 0.093 Uiso 1 1 calc R U .
C17 C 0.2691(13) 0.0931(13) 0.2254(9) 0.063(6) Uani 1 1 d . . .
H17 H 0.3376 0.0792 0.2325 0.075 Uiso 1 1 calc R U .
C18 C 0.2354(12) 0.1041(10) 0.1586(8) 0.042(4) Uani 1 1 d . . .
C19 C 0.3053(14) 0.0886(13) 0.0987(10) 0.065(6) Uani 1 1 d . . .
H19 H 0.2667 0.0979 0.0557 0.078 Uiso 1 1 calc R U .
C20 C 0.3949(17) 0.1368(15) 0.0998(13) 0.098(8) Uani 1 1 d . . .
H20A H 0.4373 0.1274 0.0597 0.146 Uiso 1 1 calc R U .
H20B H 0.4344 0.1281 0.1413 0.146 Uiso 1 1 calc R U .
H20C H 0.3721 0.1866 0.0990 0.146 Uiso 1 1 calc R U .
C21 C 0.3395(18) 0.0117(15) 0.0980(12) 0.090(8) Uani 1 1 d . . .
H21A H 0.3832 0.0035 0.0584 0.135 Uiso 1 1 calc R U .
H21B H 0.2800 -0.0196 0.0954 0.135 Uiso 1 1 calc R U .
H21C H 0.3773 0.0014 0.1399 0.135 Uiso 1 1 calc R U .
C22 C 0.2037(18) 0.2411(13) 0.0014(10) 0.072(6) Uani 1 1 d . . .
C23 C 0.230(2) 0.1899(15) -0.0462(12) 0.093(8) Uani 1 1 d . . .
H23 H 0.1890 0.1487 -0.0526 0.111 Uiso 1 1 calc R U .
C24 C 0.322(3) 0.201(2) -0.0866(15) 0.128(15) Uani 1 1 d . . .
H24 H 0.3452 0.1659 -0.1181 0.154 Uiso 1 1 calc R U .
C25 C 0.371(3) 0.260(3) -0.078(2) 0.19(3) Uani 1 1 d . . .
H25 H 0.4295 0.2692 -0.1046 0.225 Uiso 1 1 calc R U .
C26 C 0.344(3) 0.3053(18) -0.035(3) 0.25(4) Uani 1 1 d . . .
H26 H 0.3835 0.3477 -0.0325 0.299 Uiso 1 1 calc R U .
C27 C 0.2612(19) 0.3014(13) 0.0115(18) 0.104(10) Uani 1 1 d . . .
H27 H 0.2472 0.3362 0.0453 0.125 Uiso 1 1 calc R U .
C28 C 0.0774(15) 0.2950(10) 0.1123(9) 0.054(5) Uani 1 1 d . . .
C29 C 0.1462(13) 0.2995(9) 0.1661(10) 0.053(5) Uani 1 1 d . . .
H29 H 0.2007 0.2666 0.1706 0.063 Uiso 1 1 calc R U .
C30 C 0.1314(17) 0.3546(12) 0.2131(11) 0.076(6) Uani 1 1 d . . .
H30 H 0.1767 0.3580 0.2506 0.091 Uiso 1 1 calc R U .
C31 C 0.0578(14) 0.4021(10) 0.2081(10) 0.058(5) Uani 1 1 d . . .
H31 H 0.0533 0.4398 0.2405 0.070 Uiso 1 1 calc R U .
C32 C -0.0155(16) 0.3973(12) 0.1541(10) 0.067(6) Uani 1 1 d . . .
H32 H -0.0683 0.4317 0.1504 0.080 Uiso 1 1 calc R U .
C33 C -0.0083(18) 0.3422(11) 0.1074(11) 0.071(6) Uani 1 1 d . . .
H33 H -0.0584 0.3357 0.0731 0.085 Uiso 1 1 calc R U .
C102 C -0.308(5) 0.508(3) 0.049(4) 0.23(3) Uani 1 1 d . . .
C106 C -0.392(11) 0.526(5) 0.060(8) 0.59(13) Uani 1 1 d . . .
C100 C -0.190(4) 0.508(3) 0.039(3) 0.24(4) Uani 1 1 d . . .
H1 H -0.090(11) 0.013(8) 0.046(7) 0.050 Uiso 1 1 d . U .
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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7960 3.5670 '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
N1 Y1 N1 125.3(7) . 4
N1 Y1 N2 62.7(3) . .
N1 Y1 N2 62.7(3) 4 .
N1 Y1 P1 93.7(4) . 4
N1 Y1 P1 32.2(4) 4 4
N2 Y1 P1 31.72(9) . 4
N1 Y1 P1 32.2(4) . .
N1 Y1 P1 93.7(4) 4 .
N2 Y1 P1 31.72(9) . .
P1 Y1 P1 63.44(18) 4 .
N1 Y1 Y1 117.3(3) . 2
N1 Y1 Y1 117.3(3) 4 2
N2 Y1 Y1 180.0 . 2
P1 Y1 Y1 148.28(9) 4 2
P1 Y1 Y1 148.28(9) . 2
N1 Y1 H1 108(4) . .
N1 Y1 H1 108(4) 4 .
N2 Y1 H1 133(4) . .
P1 Y1 H1 119(4) 4 .
P1 Y1 H1 131(4) . .
Y1 Y1 H1 47(4) 2 .
N2 P1 N1 107.9(13) . .
N2 P1 C22 105.3(8) . .
N1 P1 C22 112.2(9) . .
N2 P1 C28 108.5(12) . .
N1 P1 C28 115.9(8) . .
C22 P1 C28 106.5(10) . .
N2 P1 Y1 60.4(12) . .
N1 P1 Y1 50.4(5) . .
C22 P1 Y1 108.2(8) . .
C28 P1 Y1 145.2(6) . .
C10 N1 P1 124.3(12) . .
C10 N1 Y1 137.7(11) . .
P1 N1 Y1 97.4(6) . .
P1 N2 P1 176(2) 4 .
P1 N2 Y1 87.9(12) 4 .
P1 N2 Y1 87.9(12) . .
C11 C10 C18 120.1(14) . .
C11 C10 N1 119.0(14) . .
C18 C10 N1 120.9(14) . .
C15 C11 C10 118.8(15) . .
C15 C11 C12 119.8(17) . .
C10 C11 C12 121.2(15) . .
C14 C12 C13 113.7(18) . .
C14 C12 C11 109.2(18) . .
C13 C12 C11 112.3(16) . .
C14 C12 H12 107.1 . .
C13 C12 H12 107.1 . .
C11 C12 H12 107.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C11 121.2(17) . .
C16 C15 H15 119.4 . .
C11 C15 H15 119.4 . .
C15 C16 C17 120.0(17) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 123.0(16) . .
C16 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C17 C18 C10 116.7(15) . .
C17 C18 C19 120.3(15) . .
C10 C18 C19 122.9(14) . .
C20 C19 C21 110.0(19) . .
C20 C19 C18 110.8(18) . .
C21 C19 C18 111.6(19) . .
C20 C19 H19 108.1 . .
C21 C19 H19 108.1 . .
C18 C19 H19 108.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 122(2) . .
C27 C22 P1 122.4(19) . .
C23 C22 P1 116(2) . .
C22 C23 C24 118(3) . .
C22 C23 H23 120.8 . .
C24 C23 H23 120.8 . .
C25 C24 C23 117(3) . .
C25 C24 H24 121.3 . .
C23 C24 H24 121.3 . .
C26 C25 C24 122(3) . .
C26 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C25 C26 C27 128(4) . .
C25 C26 H26 116.1 . .
C27 C26 H26 116.0 . .
C22 C27 C26 112(3) . .
C22 C27 H27 124.0 . .
C26 C27 H27 124.0 . .
C29 C28 C33 121.7(18) . .
C29 C28 P1 118.3(15) . .
C33 C28 P1 119.7(15) . .
C28 C29 C30 116.9(17) . .
C28 C29 H29 121.5 . .
C30 C29 H29 121.5 . .
C31 C30 C29 123(2) . .
C31 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C30 C31 C32 120.4(19) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 119(2) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C28 118(2) . .
C32 C33 H33 121.0 . .
C28 C33 H33 121.0 . .
C106 C102 C100 163(10) . .
C100 C100 C102 97(4) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 N1 2.321(13) .
Y1 N1 2.321(13) 4
Y1 N2 2.60(3) .
Y1 P1 2.989(6) 4
Y1 P1 2.989(6) .
Y1 Y1 3.219(7) 2
Y1 H1 2.02(15) .
P1 N2 1.573(4) .
P1 N1 1.607(15) .
P1 C22 1.82(2) .
P1 C28 1.825(19) .
N1 C10 1.439(19) .
N2 P1 1.573(4) 4
C10 C11 1.41(2) .
C10 C18 1.41(2) .
C11 C15 1.39(3) .
C11 C12 1.57(2) .
C12 C14 1.48(3) .
C12 C13 1.51(3) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.35(3) .
C15 H15 0.9500 .
C16 C17 1.35(3) .
C16 H16 0.9500 .
C17 C18 1.40(2) .
C17 H17 0.9500 .
C18 C19 1.52(2) .
C19 C20 1.49(3) .
C19 C21 1.51(3) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.37(3) .
C22 C23 1.38(3) .
C23 C24 1.47(4) .
C23 H23 0.9500 .
C24 C25 1.29(6) .
C24 H24 0.9500 .
C25 C26 1.25(6) .
C25 H25 0.9500 .
C26 C27 1.42(4) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.39(2) .
C28 C33 1.44(3) .
C29 C30 1.40(3) .
C29 H29 0.9500 .
C30 C31 1.32(3) .
C30 H30 0.9500 .
C31 C32 1.44(3) .
C31 H31 0.9500 .
C32 C33 1.38(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C102 C106 1.18(13) .
C102 C100 1.56(6) .
C100 C100 1.57(12) 3_565
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
_geom_torsion_site_symmetry_4
N2 P1 N1 C10 -152.7(12) .
C22 P1 N1 C10 91.7(15) .
C28 P1 N1 C10 -30.9(16) .
Y1 P1 N1 C10 -172.5(16) .
N2 P1 N1 Y1 19.8(7) .
C22 P1 N1 Y1 -95.8(9) .
C28 P1 N1 Y1 141.6(8) .
N1 P1 N2 Y1 -17.5(6) .
C22 P1 N2 Y1 102.5(8) .
C28 P1 N2 Y1 -143.7(7) .
P1 N1 C10 C11 85.9(19) .
Y1 N1 C10 C11 -83(2) .
P1 N1 C10 C18 -93.9(19) .
Y1 N1 C10 C18 97.1(19) .
C18 C10 C11 C15 1(3) .
N1 C10 C11 C15 -178.4(18) .
C18 C10 C11 C12 -174.5(17) .
N1 C10 C11 C12 6(3) .
C15 C11 C12 C14 -80(3) .
C10 C11 C12 C14 96(2) .
C15 C11 C12 C13 47(3) .
C10 C11 C12 C13 -137.0(19) .
C10 C11 C15 C16 3(3) .
C12 C11 C15 C16 179(2) .
C11 C15 C16 C17 -5(4) .
C15 C16 C17 C18 3(4) .
C16 C17 C18 C10 1(3) .
C16 C17 C18 C19 -176(2) .
C11 C10 C18 C17 -3(3) .
N1 C10 C18 C17 176.4(17) .
C11 C10 C18 C19 173.5(18) .
N1 C10 C18 C19 -7(3) .
C17 C18 C19 C20 -64(3) .
C10 C18 C19 C20 119(2) .
C17 C18 C19 C21 59(3) .
C10 C18 C19 C21 -118(2) .
N2 P1 C22 C27 115(2) .
N1 P1 C22 C27 -128(2) .
C28 P1 C22 C27 0(2) .
Y1 P1 C22 C27 178(2) .
N2 P1 C22 C23 -67(2) .
N1 P1 C22 C23 49.7(19) .
C28 P1 C22 C23 177.5(17) .
Y1 P1 C22 C23 -4.1(19) .
C27 C22 C23 C24 0(4) .
P1 C22 C23 C24 -177.6(18) .
C22 C23 C24 C25 -3(4) .
C23 C24 C25 C26 3(6) .
C24 C25 C26 C27 2(8) .
C23 C22 C27 C26 3(4) .
P1 C22 C27 C26 -179(2) .
C25 C26 C27 C22 -5(6) .
N2 P1 C28 C29 175.5(15) .
N1 P1 C28 C29 54.0(17) .
C22 P1 C28 C29 -71.6(17) .
Y1 P1 C28 C29 111.0(15) .
N2 P1 C28 C33 1.2(18) .
N1 P1 C28 C33 -120.3(15) .
C22 P1 C28 C33 114.2(15) .
Y1 P1 C28 C33 -63(2) .
C33 C28 C29 C30 -3(3) .
P1 C28 C29 C30 -177.6(15) .
C28 C29 C30 C31 -1(3) .
C29 C30 C31 C32 3(3) .
C30 C31 C32 C33 0(3) .
C31 C32 C33 C28 -5(3) .
C29 C28 C33 C32 6(3) .
P1 C28 C33 C32 -179.6(15) .
C106 C102 C100 C100 -114(40) 3_565
