#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:31:17 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153207 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/52/7035285.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_7035285
loop_
_publ_author_name
'Liang, Yu-Tong'
'Yang, Guo-Ping'
'Liu, Bo'
'Yan, Yang-Tian'
'Xi, Zheng-Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Four super water-stable lanthanide-organic frameworks with active
 uncoordinated carboxylic and pyridyl groups for selective luminescence
 sensing of Fe(3.).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13325
_journal_page_last               13330
_journal_paper_doi               10.1039/c5dt01421b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C21 H14 N Nd O12'
_chemical_formula_weight         616.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.386(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.125(3)
_cell_length_b                   17.970(6)
_cell_length_c                   14.297(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2249.1(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13683
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    2.376
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.789
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1378P)²+1.2100P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4845
_reflns_number_total             5375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01421b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035284--7035287.cif.
;
_cod_database_code               7035285
_audit_block_doi                 10.5517/cc1450q1
_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   0.536
_shelx_estimated_absorpt_t_max   0.599
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O6 O 0.4472(5) 0.9325(2) 0.0453(3) 0.0221(8) Uani 1 1 d . .
O3 O 0.2752(5) 1.3119(2) 0.3848(3) 0.0307(9) Uani 1 1 d . .
O4 O 0.4052(6) 1.2952(2) 0.5358(3) 0.0388(11) Uani 1 1 d . .
C8 C 0.3565(6) 1.2718(3) 0.4526(4) 0.0235(10) Uani 1 1 d . .
Nd01 Nd 0.30923(3) 1.07616(2) -0.01166(2) 0.01312(15) Uani 1 1 d . .
O9 O 0.2670(4) 1.0031(2) -0.1619(3) 0.0276(8) Uani 1 1 d . .
H9A H 0.1839 0.9691 -0.1670 0.041 Uiso 1 1 d R U
H9B H 0.3579 0.9756 -0.1603 0.041 Uiso 1 1 d R U
O5 O 0.2074(4) 0.9544(2) 0.0332(3) 0.0243(8) Uani 1 1 d . .
O10 O 0.0395(5) 1.0870(3) -0.0855(4) 0.0364(11) Uani 1 1 d . .
H10A H 0.0189 1.0863 -0.1552 0.055 Uiso 1 1 d R U
H10B H -0.0118 1.0460 -0.0653 0.055 Uiso 1 1 d R U
O2 O 0.4657(5) 1.06909(19) 0.1595(3) 0.0220(8) Uani 1 1 d . .
C19 C 0.3720(7) 0.7493(3) 0.2326(4) 0.0250(11) Uani 1 1 d . .
H19 H 0.4322 0.7353 0.2941 0.030 Uiso 1 1 calc R U
O1 O 0.2281(5) 1.1012(3) 0.1424(3) 0.0281(8) Uani 1 1 d . .
C13 C 0.4575(6) 0.9402(3) 0.2823(4) 0.0174(9) Uani 1 1 d . .
H13 H 0.3580 0.9560 0.2535 0.021 Uiso 1 1 calc R U
C21 C 0.0573(7) 0.6656(4) 0.0314(5) 0.0390(15) Uani 1 1 d . .
C6 C 0.5627(7) 1.0880(3) 0.4665(4) 0.0254(11) Uani 1 1 d . .
H6 H 0.6331 1.0600 0.5129 0.030 Uiso 1 1 calc R U
C1 C 0.3613(6) 1.0898(3) 0.1954(4) 0.0175(9) Uani 1 1 d . .
C14 C 0.3929(5) 0.8183(3) 0.1965(4) 0.0174(9) Uani 1 1 d . .
O8 O 0.0246(8) 0.6107(3) 0.0719(5) 0.073(2) Uani 1 1 d . .
O11 O 1.0086(12) 0.9249(9) 0.7693(10) 0.204(10) Uani 1 1 d . .
C9 C 0.5596(6) 0.9877(2) 0.3467(4) 0.0175(9) Uani 1 1 d . .
C17 C 0.1760(6) 0.7194(3) 0.0853(4) 0.0256(11) Uani 1 1 d . .
C15 C 0.3071(5) 0.8383(2) 0.1013(4) 0.0157(9) Uani 1 1 d . .
C3 C 0.3463(6) 1.1690(3) 0.3322(4) 0.0211(10) Uani 1 1 d . .
H3 H 0.2683 1.1947 0.2879 0.025 Uiso 1 1 calc R U
C12 C 0.5020(6) 0.8704(3) 0.2608(3) 0.0176(9) Uani 1 1 d . .
N1 N 0.7473(5) 0.8930(3) 0.3695(4) 0.0272(10) Uani 1 1 d . .
C7 C 0.5090(6) 1.0612(3) 0.3724(4) 0.0193(10) Uani 1 1 d . .
C2 C 0.4025(6) 1.1052(3) 0.3034(4) 0.0192(9) Uani 1 1 d . .
C5 C 0.5137(7) 1.1559(3) 0.4934(4) 0.0256(11) Uani 1 1 d . .
H5 H 0.5552 1.1740 0.5562 0.031 Uiso 1 1 calc R U
C16 C 0.1983(6) 0.7884(3) 0.0466(4) 0.0223(10) Uani 1 1 d . .
H16 H 0.1406 0.8014 -0.0159 0.027 Uiso 1 1 calc R U
C20 C 0.3219(6) 0.9121(3) 0.0572(4) 0.0159(9) Uani 1 1 d . .
O7 O -0.0064(7) 0.6817(4) -0.0555(5) 0.072(2) Uani 1 1 d . .
H7 H -0.0696 0.6497 -0.0799 0.108 Uiso 1 1 calc R U
C4 C 0.4037(6) 1.1965(3) 0.4270(4) 0.0213(10) Uani 1 1 d . .
C10 C 0.7055(6) 0.9617(3) 0.3882(4) 0.0240(11) Uani 1 1 d . .
H10 H 0.7765 0.9924 0.4301 0.029 Uiso 1 1 calc R U
C18 C 0.2632(7) 0.7001(3) 0.1792(4) 0.0292(12) Uani 1 1 d . .
H18 H 0.2483 0.6544 0.2057 0.035 Uiso 1 1 calc R U
C11 C 0.6500(6) 0.8483(3) 0.3087(4) 0.0249(11) Uani 1 1 d . .
H11 H 0.6817 0.8007 0.2978 0.030 Uiso 1 1 calc R U
O12 O 0.903(2) 0.1131(17) 0.7213(11) 0.273(13) Uani 1 1 d . .
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'
Nd Nd -0.1943 3.0179 '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
C20 O6 Nd01 159.1(3) . 3_675
C20 O6 Nd01 87.6(3) . .
Nd01 O6 Nd01 110.79(13) 3_675 .
C8 O3 Nd01 93.3(3) . 4_586
C8 O4 Nd01 92.9(3) . 4_586
O4 C8 O3 121.5(5) . .
O4 C8 C4 120.0(5) . .
O3 C8 C4 118.3(5) . .
O4 C8 Nd01 61.6(3) . 4_586
O3 C8 Nd01 60.2(2) . 4_586
C4 C8 Nd01 169.9(4) . 4_586
O10 Nd01 O6 143.90(17) . 3_675
O10 Nd01 O9 76.67(16) . .
O6 Nd01 O9 73.51(14) 3_675 .
O10 Nd01 O2 132.62(16) . .
O6 Nd01 O2 83.48(15) 3_675 .
O9 Nd01 O2 138.23(13) . .
O10 Nd01 O3 74.30(15) . 4_585
O6 Nd01 O3 84.24(14) 3_675 4_585
O9 Nd01 O3 87.07(14) . 4_585
O2 Nd01 O3 125.31(13) . 4_585
O10 Nd01 O4 106.40(17) . 4_585
O6 Nd01 O4 80.89(15) 3_675 4_585
O9 Nd01 O4 133.63(14) . 4_585
O2 Nd01 O4 73.57(13) . 4_585
O3 Nd01 O4 51.90(13) 4_585 4_585
O10 Nd01 O5 77.12(14) . .
O6 Nd01 O5 114.86(12) 3_675 .
O9 Nd01 O5 77.34(14) . .
O2 Nd01 O5 81.66(13) . .
O3 Nd01 O5 149.91(13) 4_585 .
O4 Nd01 O5 149.03(14) 4_585 .
O10 Nd01 O1 81.63(16) . .
O6 Nd01 O1 133.81(14) 3_675 .
O9 Nd01 O1 146.84(14) . .
O2 Nd01 O1 51.70(13) . .
O3 Nd01 O1 110.88(14) 4_585 .
O4 Nd01 O1 76.54(15) 4_585 .
O5 Nd01 O1 73.56(14) . .
O10 Nd01 C8 91.83(16) . 4_585
O6 Nd01 C8 80.23(14) 3_675 4_585
O9 Nd01 C8 110.63(15) . 4_585
O2 Nd01 C8 98.84(14) . 4_585
O3 Nd01 C8 26.48(15) 4_585 4_585
O4 Nd01 C8 25.49(15) 4_585 4_585
O5 Nd01 C8 164.77(14) . 4_585
O1 Nd01 C8 94.69(15) . 4_585
O10 Nd01 C1 107.34(17) . .
O6 Nd01 C1 108.53(15) 3_675 .
O9 Nd01 C1 152.51(14) . .
O2 Nd01 C1 25.85(15) . .
O3 Nd01 C1 120.36(14) 4_585 .
O4 Nd01 C1 72.39(14) 4_585 .
O5 Nd01 C1 77.20(14) . .
O1 Nd01 C1 25.88(14) . .
C8 Nd01 C1 96.56(15) 4_585 .
O10 Nd01 O6 120.59(14) . .
O6 Nd01 O6 69.21(13) 3_675 .
O9 Nd01 O6 73.55(13) . .
O2 Nd01 O6 65.74(12) . .
O3 Nd01 O6 150.50(14) 4_585 .
O4 Nd01 O6 131.26(16) 4_585 .
O5 Nd01 O6 46.93(11) . .
O1 Nd01 O6 97.08(13) . .
C8 Nd01 O6 146.74(14) 4_585 .
C1 Nd01 O6 81.56(13) . .
Nd01 O9 H9A 109.4 . .
Nd01 O9 H9B 109.4 . .
H9A O9 H9B 109.5 . .
C20 O5 Nd01 104.8(3) . .
Nd01 O10 H10A 109.4 . .
Nd01 O10 H10B 109.4 . .
H10A O10 H10B 109.5 . .
C1 O2 Nd01 95.6(3) . .
C14 C19 C18 121.4(5) . .
C14 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C1 O1 Nd01 91.4(3) . .
C12 C13 C9 121.2(5) . .
C12 C13 H13 119.4 . .
C9 C13 H13 119.4 . .
O8 C21 O7 123.5(6) . .
O8 C21 C17 121.1(6) . .
O7 C21 C17 115.4(6) . .
C7 C6 C5 121.4(5) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
O1 C1 O2 121.2(5) . .
O1 C1 C2 120.5(5) . .
O2 C1 C2 118.2(5) . .
O1 C1 Nd01 62.7(3) . .
O2 C1 Nd01 58.6(3) . .
C2 C1 Nd01 172.5(4) . .
C19 C14 C15 119.6(4) . .
C19 C14 C12 118.5(4) . .
C15 C14 C12 121.9(4) . .
C10 C9 C13 117.3(4) . .
C10 C9 C7 121.9(4) . .
C13 C9 C7 120.7(4) . .
C16 C17 C18 119.6(5) . .
C16 C17 C21 122.5(5) . .
C18 C17 C21 117.9(5) . .
C16 C15 C14 119.2(4) . .
C16 C15 C20 117.9(4) . .
C14 C15 C20 122.9(4) . .
C2 C3 C4 121.3(5) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C13 C12 C11 117.1(5) . .
C13 C12 C14 121.6(4) . .
C11 C12 C14 121.0(4) . .
C11 N1 C10 120.9(5) . .
C6 C7 C2 117.9(5) . .
C6 C7 C9 120.2(5) . .
C2 C7 C9 121.8(5) . .
C3 C2 C7 120.1(5) . .
C3 C2 C1 117.2(5) . .
C7 C2 C1 122.3(5) . .
C4 C5 C6 120.1(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C17 C16 C15 120.5(5) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
O6 C20 O5 120.3(5) . .
O6 C20 C15 120.7(4) . .
O5 C20 C15 118.9(4) . .
C21 O7 H7 109.5 . .
C5 C4 C3 118.8(4) . .
C5 C4 C8 120.9(5) . .
C3 C4 C8 120.1(5) . .
N1 C10 C9 121.4(5) . .
N1 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C19 C18 C17 119.7(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
N1 C11 C12 121.9(5) . .
N1 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C20 1.257(6) .
O6 Nd01 2.408(4) 3_675
O6 Nd01 2.887(4) .
O3 C8 1.266(7) .
O3 Nd01 2.464(4) 4_586
O4 C8 1.222(7) .
O4 Nd01 2.497(4) 4_586
C8 C4 1.496(6) .
C8 Nd01 2.835(5) 4_586
Nd01 O10 2.396(5) .
Nd01 O6 2.408(4) 3_675
Nd01 O9 2.454(4) .
Nd01 O2 2.464(4) .
Nd01 O3 2.464(4) 4_585
Nd01 O4 2.497(4) 4_585
Nd01 O5 2.530(4) .
Nd01 O1 2.555(4) .
Nd01 C8 2.835(5) 4_585
Nd01 C1 2.873(5) .
O9 H9A 0.9600 .
O9 H9B 0.9600 .
O5 C20 1.259(6) .
O10 H10A 0.9600 .
O10 H10B 0.9600 .
O2 C1 1.259(7) .
C19 C14 1.377(7) .
C19 C18 1.386(7) .
C19 H19 0.9300 .
O1 C1 1.254(6) .
C13 C12 1.381(6) .
C13 C9 1.400(7) .
C13 H13 0.9300 .
C21 O8 1.223(9) .
C21 O7 1.249(9) .
C21 C17 1.494(8) .
C6 C7 1.383(8) .
C6 C5 1.390(8) .
C6 H6 0.9300 .
C1 C2 1.508(7) .
C14 C15 1.412(7) .
C14 C12 1.481(6) .
C9 C10 1.377(7) .
C9 C7 1.479(6) .
C17 C16 1.396(7) .
C17 C18 1.397(8) .
C15 C16 1.401(7) .
C15 C20 1.491(6) .
C3 C2 1.366(7) .
C3 C4 1.397(7) .
C3 H3 0.9300 .
C12 C11 1.389(7) .
N1 C11 1.325(7) .
N1 C10 1.341(7) .
C7 C2 1.415(7) .
C5 C4 1.379(8) .
C5 H5 0.9300 .
C16 H16 0.9300 .
O7 H7 0.8200 .
C10 H10 0.9300 .
C18 H18 0.9300 .
C11 H11 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 N1 0.82 1.80 2.578(7) 159.2 4_475
O10 H10B O5 0.96 1.96 2.672(6) 128.8 3_575
O10 H10A O12 0.96 1.85 2.731(14) 151.6 1_464
O9 H9B O2 0.96 1.80 2.754(6) 175.5 3_675
O9 H9A O11 0.96 1.79 2.681(9) 153.4 1_454
O9 H9B O2 0.96 1.80 2.754(6) 175.5 3_675
O10 H10A O12 0.96 1.85 2.731(14) 151.6 1_464
O10 H10B O5 0.96 1.96 2.672(6) 128.8 3_575
O7 H7 N1 0.82 1.80 2.578(7) 159.2 4_475
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_1
Nd01 O4 C8 O3 -6.1(6) 4_586
Nd01 O4 C8 C4 168.6(4) 4_586
Nd01 O3 C8 O4 6.2(6) 4_586
Nd01 O3 C8 C4 -168.6(4) 4_586
Nd01 O1 C1 O2 -4.0(5) .
Nd01 O1 C1 C2 172.2(4) .
Nd01 O2 C1 O1 4.1(5) .
Nd01 O2 C1 C2 -172.1(4) .
C18 C19 C14 C15 -3.1(8) .
C18 C19 C14 C12 174.9(5) .
C12 C13 C9 C10 -0.6(8) .
C12 C13 C9 C7 -177.5(5) .
O8 C21 C17 C16 -169.1(7) .
O7 C21 C17 C16 9.4(10) .
O8 C21 C17 C18 8.6(11) .
O7 C21 C17 C18 -172.9(7) .
C19 C14 C15 C16 2.2(7) .
C12 C14 C15 C16 -175.7(5) .
C19 C14 C15 C20 179.5(5) .
C12 C14 C15 C20 1.6(7) .
C9 C13 C12 C11 2.6(8) .
C9 C13 C12 C14 177.0(5) .
C19 C14 C12 C13 -122.8(6) .
C15 C14 C12 C13 55.2(7) .
C19 C14 C12 C11 51.4(7) .
C15 C14 C12 C11 -130.6(5) .
C5 C6 C7 C2 0.3(9) .
C5 C6 C7 C9 -178.1(5) .
C10 C9 C7 C6 -35.1(8) .
C13 C9 C7 C6 141.7(6) .
C10 C9 C7 C2 146.5(5) .
C13 C9 C7 C2 -36.7(7) .
C4 C3 C2 C7 6.9(8) .
C4 C3 C2 C1 -165.9(5) .
C6 C7 C2 C3 -5.3(8) .
C9 C7 C2 C3 173.1(5) .
C6 C7 C2 C1 167.1(5) .
C9 C7 C2 C1 -14.5(8) .
O1 C1 C2 C3 -42.1(7) .
O2 C1 C2 C3 134.2(5) .
O1 C1 C2 C7 145.3(5) .
O2 C1 C2 C7 -38.4(7) .
C7 C6 C5 C4 3.3(9) .
C18 C17 C16 C15 -0.1(9) .
C21 C17 C16 C15 177.5(6) .
C14 C15 C16 C17 -0.6(8) .
C20 C15 C16 C17 -178.1(5) .
Nd01 O6 C20 O5 -146.0(8) 3_675
Nd01 O6 C20 O5 6.2(5) .
Nd01 O6 C20 C15 35.1(13) 3_675
Nd01 O6 C20 C15 -172.7(4) .
Nd01 O5 C20 O6 -7.4(6) .
Nd01 O5 C20 C15 171.6(4) .
C16 C15 C20 O6 -121.8(6) .
C14 C15 C20 O6 60.9(7) .
C16 C15 C20 O5 59.2(7) .
C14 C15 C20 O5 -118.1(6) .
C6 C5 C4 C3 -1.8(8) .
C6 C5 C4 C8 -176.2(5) .
C2 C3 C4 C5 -3.3(8) .
C2 C3 C4 C8 171.1(5) .
O4 C8 C4 C5 -6.7(8) .
O3 C8 C4 C5 168.2(5) .
Nd01 C8 C4 C5 89(2) 4_586
O4 C8 C4 C3 179.0(6) .
O3 C8 C4 C3 -6.2(8) .
Nd01 C8 C4 C3 -85(2) 4_586
C11 N1 C10 C9 1.3(9) .
C13 C9 C10 N1 -1.4(8) .
C7 C9 C10 N1 175.4(5) .
C14 C19 C18 C17 2.3(9) .
C16 C17 C18 C19 -0.7(9) .
C21 C17 C18 C19 -178.4(6) .
C10 N1 C11 C12 0.9(9) .
C13 C12 C11 N1 -2.8(8) .
C14 C12 C11 N1 -177.2(5) .
