#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:00:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/57/7045716.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_7045716
loop_
_publ_author_name
'Jassal, Amanpreet Kaur'
'Sran, Balkaran Singh'
'Suffren, Yan'
'Bernot, Kevin'
'Pointillart, Fabrice'
'Cador, Olivier'
'Hundal, Geeta'
_publ_section_title
;
 Structural diversity and photo-physical and magnetic properties of
 dimeric to 1D polymeric coordination polymers of lighter lanthanide(iii)
 dinitrobenzoates.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4722
_journal_page_last               4732
_journal_paper_doi               10.1039/c7dt04596d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C21 H13 N6 Nd O20, H2 O'
_chemical_formula_sum            'C21 H15 N6 Nd O21'
_chemical_formula_weight         831.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-08 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                106.487(3)
_cell_angle_beta                 90.356(3)
_cell_angle_gamma                94.150(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2950(6)
_cell_length_b                   11.4720(8)
_cell_length_c                   13.8210(10)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.65
_cell_volume                     1408.91(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30525
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.878
_diffrn_reflns_theta_min         1.537
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6921
_reflns_number_total             8562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04596d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045715--7045724.cif.
;
_cod_database_code               7045716
_shelx_shelxl_version_number     2017/1
_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   0.673
_shelx_estimated_absorpt_t_max   0.733
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.0483(3) 0.2394(3) 0.5469(2) 0.0237(6) Uani 1 1 d . .
C2 C -0.0065(3) 0.3640(3) 0.5828(2) 0.0233(6) Uani 1 1 d . .
C3 C 0.0937(3) 0.4638(3) 0.6179(2) 0.0261(7) Uani 1 1 d . .
H3 H 0.192046 0.453601 0.618657 0.031 Uiso 1 1 calc R U
C4 C 0.0433(4) 0.5785(3) 0.6517(2) 0.0282(7) Uani 1 1 d . .
C5 C -0.1002(4) 0.5996(3) 0.6509(3) 0.0320(7) Uani 1 1 d . .
H5 H -0.131300 0.677644 0.674587 0.038 Uiso 1 1 calc R U
C6 C -0.1962(4) 0.4982(3) 0.6128(2) 0.0288(7) Uani 1 1 d . .
C7 C -0.1529(3) 0.3810(3) 0.5806(2) 0.0271(7) Uani 1 1 d . .
H7 H -0.220451 0.314623 0.557847 0.033 Uiso 1 1 calc R U
C8 C 0.4628(3) -0.1671(3) 0.3500(2) 0.0230(6) Uani 1 1 d . .
C9 C 0.4952(3) -0.2783(3) 0.2684(2) 0.0221(6) Uani 1 1 d . .
C10 C 0.6388(3) -0.3011(3) 0.2439(2) 0.0282(7) Uani 1 1 d . .
H10 H 0.714141 -0.244818 0.274785 0.034 Uiso 1 1 calc R U
C11 C 0.6660(3) -0.4083(3) 0.1735(2) 0.0302(7) Uani 1 1 d . .
C12 C 0.5581(4) -0.4956(3) 0.1263(3) 0.0335(8) Uani 1 1 d . .
H12 H 0.578647 -0.568292 0.079848 0.040 Uiso 1 1 calc R U
C13 C 0.4184(3) -0.4694(3) 0.1517(2) 0.0277(7) Uani 1 1 d . .
C14 C 0.3842(3) -0.3627(3) 0.2197(2) 0.0255(6) Uani 1 1 d . .
H14 H 0.288370 -0.347174 0.232854 0.031 Uiso 1 1 calc R U
C15 C -0.0245(3) -0.0345(3) 0.2961(2) 0.0240(6) Uani 1 1 d . .
C16 C -0.0180(3) -0.0809(3) 0.1831(2) 0.0244(6) Uani 1 1 d . .
C17 C -0.1344(4) -0.0829(3) 0.1206(2) 0.0283(7) Uani 1 1 d . .
H17 H -0.221867 -0.056357 0.147134 0.034 Uiso 1 1 calc R U
C18 C -0.1184(4) -0.1256(3) 0.0163(2) 0.0302(7) Uani 1 1 d . .
C19 C 0.0076(4) -0.1692(3) -0.0267(2) 0.0323(7) Uani 1 1 d . .
H19 H 0.015681 -0.199006 -0.096233 0.039 Uiso 1 1 calc R U
C20 C 0.1209(4) -0.1663(3) 0.0389(3) 0.0316(7) Uani 1 1 d . .
C21 C 0.1126(4) -0.1227(3) 0.1423(2) 0.0300(7) Uani 1 1 d . .
H21 H 0.191991 -0.121040 0.184034 0.036 Uiso 1 1 calc R U
N1 N 0.1502(4) 0.6840(3) 0.6873(2) 0.0369(7) Uani 1 1 d . .
N2 N -0.3512(3) 0.5165(3) 0.6083(2) 0.0408(8) Uani 1 1 d . .
N3 N 0.3006(3) -0.5611(3) 0.1044(2) 0.0392(7) Uani 1 1 d . .
N4 N 0.8168(3) -0.4311(3) 0.1463(3) 0.0440(8) Uani 1 1 d . .
N5 N 0.2608(4) -0.2083(3) -0.0033(3) 0.0448(8) Uani 1 1 d . .
N6 N -0.2381(4) -0.1213(3) -0.0515(2) 0.0393(7) Uani 1 1 d . .
O1 O 0.1812(2) 0.23343(19) 0.53359(19) 0.0338(5) Uani 1 1 d . .
O2 O -0.0389(2) 0.14677(19) 0.53252(17) 0.0297(5) Uani 1 1 d . .
O1W O 0.5251(5) 0.0674(6) 0.2083(3) 0.1138(18) Uani 1 1 d D .
H11W H 0.481(8) 0.000(4) 0.184(6) 0.137 Uiso 1 1 d D U
H12W H 0.496(8) 0.097(6) 0.165(4) 0.137 Uiso 1 1 d D U
O3 O 0.2767(3) 0.6644(2) 0.6874(2) 0.0542(8) Uani 1 1 d . .
O2W O 0.3816(3) 0.1319(2) 0.38824(19) 0.0341(5) Uani 1 1 d D .
H21W H 0.361(4) 0.202(2) 0.396(3) 0.041 Uiso 1 1 d D U
H22W H 0.401(4) 0.111(3) 0.3299(16) 0.041 Uiso 1 1 d D U
O4 O 0.1060(3) 0.7858(2) 0.7137(2) 0.0537(8) Uani 1 1 d . .
O3W O 0.3239(3) -0.1378(2) 0.56847(19) 0.0328(5) Uani 1 1 d D .
H31W H 0.291(4) -0.140(3) 0.6229(19) 0.039 Uiso 1 1 d D U
H32W H 0.409(2) -0.142(3) 0.574(3) 0.039 Uiso 1 1 d D U
O5 O -0.3873(3) 0.6204(3) 0.6437(3) 0.0685(10) Uani 1 1 d . .
O6 O -0.4343(3) 0.4275(3) 0.5725(2) 0.0543(8) Uani 1 1 d . .
O7 O 0.3342(2) -0.1382(2) 0.35531(17) 0.0322(5) Uani 1 1 d . .
O8 O 0.4378(2) 0.1113(2) 0.59028(17) 0.0316(5) Uani 1 1 d . .
O9 O 0.1818(3) -0.5507(3) 0.1405(2) 0.0586(8) Uani 1 1 d . .
O10 O 0.3296(3) -0.6447(2) 0.0312(2) 0.0563(8) Uani 1 1 d . .
O11 O 0.9114(3) -0.3557(3) 0.1905(2) 0.0544(8) Uani 1 1 d . .
O12 O 0.8383(3) -0.5228(3) 0.0801(3) 0.0916(14) Uani 1 1 d . .
O13 O 0.0915(2) 0.0095(2) 0.34233(16) 0.0302(5) Uani 1 1 d . .
O14 O 0.1455(2) 0.0451(2) 0.66466(16) 0.0277(5) Uani 1 1 d . .
O15 O 0.3527(3) -0.2215(3) 0.0533(2) 0.0695(10) Uani 1 1 d . .
O16 O 0.2749(4) -0.2281(3) -0.0934(2) 0.0713(10) Uani 1 1 d . .
O17 O -0.3441(3) -0.0706(3) -0.0153(2) 0.0554(8) Uani 1 1 d . .
O18 O -0.2252(4) -0.1668(3) -0.1420(2) 0.0611(8) Uani 1 1 d . .
Nd1 Nd 0.22809(2) 0.01491(2) 0.49034(2) 0.02022(6) 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
O1 C1 O2 123.0(3) . .
O1 C1 C2 117.5(3) . .
O2 C1 C2 119.5(3) . .
C7 C2 C3 120.2(3) . .
C7 C2 C1 121.6(3) . .
C3 C2 C1 118.2(3) . .
C4 C3 C2 118.3(3) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 123.6(3) . .
C5 C4 N1 118.4(3) . .
C3 C4 N1 118.0(3) . .
C4 C5 C6 116.4(3) . .
C4 C5 H5 121.8 . .
C6 C5 H5 121.8 . .
C7 C6 C5 122.8(3) . .
C7 C6 N2 118.8(3) . .
C5 C6 N2 118.4(3) . .
C6 C7 C2 118.8(3) . .
C6 C7 H7 120.6 . .
C2 C7 H7 120.6 . .
O8 C8 O7 124.3(3) 2_656 .
O8 C8 C9 118.5(3) 2_656 .
O7 C8 C9 117.1(3) . .
C14 C9 C10 119.5(3) . .
C14 C9 C8 120.3(3) . .
C10 C9 C8 120.0(3) . .
C11 C10 C9 118.8(3) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 122.9(3) . .
C10 C11 N4 118.8(3) . .
C12 C11 N4 118.3(3) . .
C13 C12 C11 116.6(3) . .
C13 C12 H12 121.7 . .
C11 C12 H12 121.7 . .
C14 C13 C12 123.2(3) . .
C14 C13 N3 118.6(3) . .
C12 C13 N3 118.2(3) . .
C13 C14 C9 118.9(3) . .
C13 C14 H14 120.6 . .
C9 C14 H14 120.6 . .
O13 C15 O14 126.3(3) . 2_556
O13 C15 C16 116.3(3) . .
O14 C15 C16 117.4(3) 2_556 .
C17 C16 C21 120.2(3) . .
C17 C16 C15 122.3(3) . .
C21 C16 C15 117.5(3) . .
C16 C17 C18 118.6(3) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C19 C18 C17 122.9(3) . .
C19 C18 N6 117.7(3) . .
C17 C18 N6 119.4(3) . .
C20 C19 C18 116.5(3) . .
C20 C19 H19 121.8 . .
C18 C19 H19 121.8 . .
C19 C20 C21 123.3(3) . .
C19 C20 N5 118.8(3) . .
C21 C20 N5 117.9(3) . .
C20 C21 C16 118.6(3) . .
C20 C21 H21 120.7 . .
C16 C21 H21 120.7 . .
O3 N1 O4 124.0(3) . .
O3 N1 C4 117.9(3) . .
O4 N1 C4 118.1(3) . .
O6 N2 O5 124.7(3) . .
O6 N2 C6 118.0(3) . .
O5 N2 C6 117.3(3) . .
O9 N3 O10 124.0(3) . .
O9 N3 C13 118.6(3) . .
O10 N3 C13 117.4(3) . .
O12 N4 O11 124.2(3) . .
O12 N4 C11 117.9(3) . .
O11 N4 C11 117.9(3) . .
O15 N5 O16 123.8(3) . .
O15 N5 C20 118.5(3) . .
O16 N5 C20 117.6(3) . .
O17 N6 O18 123.4(3) . .
O17 N6 C18 118.6(3) . .
O18 N6 C18 118.0(3) . .
C1 O1 Nd1 107.00(18) . .
C1 O2 Nd1 173.3(2) . 2_556
H11W O1W H12W 94(7) . .
Nd1 O2W H21W 114(3) . .
Nd1 O2W H22W 129(3) . .
H21W O2W H22W 102(4) . .
Nd1 O3W H31W 117(3) . .
Nd1 O3W H32W 120(3) . .
H31W O3W H32W 106(4) . .
C8 O7 Nd1 127.59(19) . .
C8 O8 Nd1 173.4(2) 2_656 .
C15 O13 Nd1 141.7(2) . .
C15 O14 Nd1 134.7(2) 2_556 .
O13 Nd1 O8 143.06(8) . .
O13 Nd1 O2 72.72(8) . 2_556
O8 Nd1 O2 144.01(8) . 2_556
O13 Nd1 O7 75.45(8) . .
O8 Nd1 O7 101.28(7) . .
O2 Nd1 O7 81.56(7) 2_556 .
O13 Nd1 O14 128.84(7) . .
O8 Nd1 O14 77.16(7) . .
O2 Nd1 O14 78.28(7) 2_556 .
O7 Nd1 O14 140.09(8) . .
O13 Nd1 O1 81.55(8) . .
O8 Nd1 O1 77.76(8) . .
O2 Nd1 O1 123.12(7) 2_556 .
O7 Nd1 O1 139.04(8) . .
O14 Nd1 O1 80.31(8) . .
O13 Nd1 O3W 136.78(8) . .
O8 Nd1 O3W 72.65(8) . .
O2 Nd1 O3W 74.07(8) 2_556 .
O7 Nd1 O3W 73.00(8) . .
O14 Nd1 O3W 68.51(8) . .
O1 Nd1 O3W 140.74(8) . .
O13 Nd1 O2W 72.18(8) . .
O8 Nd1 O2W 71.71(8) . .
O2 Nd1 O2W 140.86(8) 2_556 .
O7 Nd1 O2W 73.38(8) . .
O14 Nd1 O2W 138.86(8) . .
O1 Nd1 O2W 67.46(8) . .
O3W Nd1 O2W 124.00(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(3) .
C1 O2 1.256(3) .
C1 C2 1.502(4) .
C2 C7 1.389(4) .
C2 C3 1.393(4) .
C3 C4 1.383(4) .
C3 H3 0.9300 .
C4 C5 1.373(5) .
C4 N1 1.475(4) .
C5 C6 1.386(5) .
C5 H5 0.9300 .
C6 C7 1.382(4) .
C6 N2 1.475(4) .
C7 H7 0.9300 .
C8 O8 1.245(4) 2_656
C8 O7 1.260(3) .
C8 C9 1.495(4) .
C9 C14 1.390(4) .
C9 C10 1.403(4) .
C10 C11 1.376(4) .
C10 H10 0.9300 .
C11 C12 1.382(5) .
C11 N4 1.476(4) .
C12 C13 1.379(5) .
C12 H12 0.9300 .
C13 C14 1.375(4) .
C13 N3 1.472(4) .
C14 H14 0.9300 .
C15 O13 1.246(4) .
C15 O14 1.264(3) 2_556
C15 C16 1.504(4) .
C16 C17 1.376(4) .
C16 C21 1.400(4) .
C17 C18 1.397(4) .
C17 H17 0.9300 .
C18 C19 1.378(5) .
C18 N6 1.463(5) .
C19 C20 1.377(5) .
C19 H19 0.9300 .
C20 C21 1.378(4) .
C20 N5 1.485(4) .
C21 H21 0.9300 .
N1 O3 1.214(4) .
N1 O4 1.224(4) .
N2 O6 1.216(4) .
N2 O5 1.225(4) .
N3 O9 1.214(4) .
N3 O10 1.228(4) .
N4 O12 1.212(4) .
N4 O11 1.216(4) .
N5 O15 1.201(4) .
N5 O16 1.211(4) .
N6 O17 1.217(4) .
N6 O18 1.222(4) .
O1 Nd1 2.478(2) .
O2 Nd1 2.413(2) 2_556
O1W H11W 0.82(2) .
O1W H12W 0.81(2) .
O2W Nd1 2.579(2) .
O2W H21W 0.825(18) .
O2W H22W 0.799(18) .
O3W Nd1 2.513(2) .
O3W H31W 0.818(18) .
O3W H32W 0.796(18) .
O7 Nd1 2.440(2) .
O8 Nd1 2.392(2) .
O13 Nd1 2.385(2) .
O14 Nd1 2.470(2) .
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
O1 C1 C2 C7 167.0(3) .
O2 C1 C2 C7 -13.7(5) .
O1 C1 C2 C3 -12.4(4) .
O2 C1 C2 C3 167.0(3) .
C7 C2 C3 C4 1.1(5) .
C1 C2 C3 C4 -179.5(3) .
C2 C3 C4 C5 -1.2(5) .
C2 C3 C4 N1 -179.0(3) .
C3 C4 C5 C6 -0.5(5) .
N1 C4 C5 C6 177.3(3) .
C4 C5 C6 C7 2.4(5) .
C4 C5 C6 N2 -178.7(3) .
C5 C6 C7 C2 -2.5(5) .
N2 C6 C7 C2 178.6(3) .
C3 C2 C7 C6 0.6(5) .
C1 C2 C7 C6 -178.7(3) .
O8 C8 C9 C14 160.9(3) 2_656
O7 C8 C9 C14 -16.9(4) .
O8 C8 C9 C10 -15.9(4) 2_656
O7 C8 C9 C10 166.2(3) .
C14 C9 C10 C11 -1.4(5) .
C8 C9 C10 C11 175.5(3) .
C9 C10 C11 C12 -0.8(5) .
C9 C10 C11 N4 178.8(3) .
C10 C11 C12 C13 1.3(5) .
N4 C11 C12 C13 -178.2(3) .
C11 C12 C13 C14 0.3(5) .
C11 C12 C13 N3 -178.9(3) .
C12 C13 C14 C9 -2.4(5) .
N3 C13 C14 C9 176.8(3) .
C10 C9 C14 C13 2.9(5) .
C8 C9 C14 C13 -174.0(3) .
O13 C15 C16 C17 -151.7(3) .
O14 C15 C16 C17 29.2(4) 2_556
O13 C15 C16 C21 28.2(4) .
O14 C15 C16 C21 -150.9(3) 2_556
C21 C16 C17 C18 -0.9(5) .
C15 C16 C17 C18 179.0(3) .
C16 C17 C18 C19 2.0(5) .
C16 C17 C18 N6 -176.2(3) .
C17 C18 C19 C20 -1.4(5) .
N6 C18 C19 C20 176.7(3) .
C18 C19 C20 C21 -0.1(5) .
C18 C19 C20 N5 -178.0(3) .
C19 C20 C21 C16 1.0(5) .
N5 C20 C21 C16 178.9(3) .
C17 C16 C21 C20 -0.5(5) .
C15 C16 C21 C20 179.6(3) .
C5 C4 N1 O3 -179.8(3) .
C3 C4 N1 O3 -1.8(5) .
C5 C4 N1 O4 -0.6(5) .
C3 C4 N1 O4 177.3(3) .
C7 C6 N2 O6 -2.9(5) .
C5 C6 N2 O6 178.2(3) .
C7 C6 N2 O5 175.1(3) .
C5 C6 N2 O5 -3.8(5) .
C14 C13 N3 O9 -14.0(5) .
C12 C13 N3 O9 165.2(4) .
C14 C13 N3 O10 167.0(3) .
C12 C13 N3 O10 -13.8(5) .
C10 C11 N4 O12 -176.0(4) .
C12 C11 N4 O12 3.6(6) .
C10 C11 N4 O11 2.8(5) .
C12 C11 N4 O11 -177.7(4) .
C19 C20 N5 O15 -169.9(4) .
C21 C20 N5 O15 12.1(5) .
C19 C20 N5 O16 9.5(5) .
C21 C20 N5 O16 -168.5(4) .
C19 C18 N6 O17 -171.9(3) .
C17 C18 N6 O17 6.4(5) .
C19 C18 N6 O18 6.7(5) .
C17 C18 N6 O18 -175.1(3) .
O2 C1 O1 Nd1 -4.4(4) .
C2 C1 O1 Nd1 174.9(2) .
O8 C8 O7 Nd1 -8.0(5) 2_656
C9 C8 O7 Nd1 169.70(19) .
O14 C15 O13 Nd1 39.8(5) 2_556
C16 C15 O13 Nd1 -139.2(3) .
