#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:09:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179469 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/66/4336692.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_4336692
loop_
_publ_author_name
'Michał J. Kobyłka'
'Katarzyna Ślepokura'
'Maria Acebrón Rodicio'
'Marta Paluch'
'Jerzy Lisowski'
_publ_contact_author_address
;
Department of Chemistry, 
University of Wroclaw, 
14 F. Joliot-Curie
50-383 Wroclaw,
Poland
;
_publ_contact_author_email       jerzy.lisowski@chem.uni.wroc.pl
_publ_contact_author_fax         '+48 71 3282348'
_publ_contact_author_name        'Jerzy Lisowski'
_publ_contact_author_phone       '+48 71 3757252'
_publ_section_title
;
 Incorporation of Trinuclear Lanthanide(III) Hydroxo Bridged Clusters in
 Macrocyclic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12893
_journal_page_last               12903
_journal_paper_doi               10.1021/ic400508y
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C116 H206 N20 Nd6 O46'
_chemical_formula_weight         3482.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.754(4)
_cell_length_b                   21.039(4)
_cell_length_c                   22.024(4)
_cell_measurement_reflns_used    27263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.89
_cell_measurement_theta_min      2.86
_cell_volume                     7311(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Kuma KM4-CCD kappa-geometry diffractometer with a Sapphire CCD camera
;
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52885
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted 
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         20710
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0442
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                16784
_reflns_number_total             20710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400508y_si_002_8.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4336692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1A Nd 0.393058(16) 0.35733(3) -0.057305(12) 0.02179(6) Uani 1 1 d . . .
Nd2A Nd 0.5000 0.50798(4) 0.0000 0.02498(9) Uani 1 2 d S . .
O1A O 0.5000 0.2784(2) 0.0000 0.0251(10) Uani 1 2 d S . .
O2A O 0.3616(2) 0.47227(17) -0.07280(18) 0.0283(8) Uani 1 1 d . . .
O3A O 0.4721(2) 0.40767(16) 0.04478(16) 0.0232(7) Uani 1 1 d . . .
H3AO H 0.4491 0.4076 0.0812 0.028 Uiso 1 1 calc R . .
N1A N 0.3283(3) 0.2485(2) -0.0967(2) 0.0247(9) Uani 1 1 d . . .
H1A H 0.3220 0.2280 -0.0611 0.030 Uiso 1 1 calc R . .
N2A N 0.2339(2) 0.3629(2) -0.12702(19) 0.0245(8) Uani 1 1 d . . .
H2A H 0.2297 0.3760 -0.1683 0.029 Uiso 1 1 calc R . .
N3A N 0.4198(4) 0.6112(2) -0.0515(2) 0.0352(11) Uani 1 1 d . . .
H3A H 0.3761 0.6176 -0.0350 0.042 Uiso 1 1 calc R . .
C1A C 0.5000 0.2131(3) 0.0000 0.0166(12) Uani 1 2 d S . .
C2A C 0.4522(4) 0.1786(2) -0.0553(3) 0.0295(11) Uani 1 1 d . . .
C3A C 0.4536(4) 0.1129(2) -0.0535(3) 0.0354(13) Uani 1 1 d . . .
H3A1 H 0.4209 0.0904 -0.0910 0.043 Uiso 1 1 calc R . .
C4A C 0.5000 0.0784(4) 0.0000 0.042(2) Uani 1 2 d S . .
C5A C 0.5000 0.0081(4) 0.0000 0.072(4) Uani 1 2 d SD . .
C6A C 0.5329(8) -0.0266(6) -0.0476(4) 0.051(3) Uiso 0.50 1 d PD . .
H6A1 H 0.5290 -0.0726 -0.0420 0.076 Uiso 0.50 1 calc PR . .
H6A2 H 0.5921 -0.0148 -0.0396 0.076 Uiso 0.50 1 calc PR . .
H6A3 H 0.4986 -0.0148 -0.0917 0.076 Uiso 0.50 1 calc PR . .
C7A C 0.4043(2) -0.0047(10) -0.0212(7) 0.125(10) Uiso 0.50 1 d PD . .
H7A1 H 0.3943 -0.0507 -0.0233 0.188 Uiso 0.50 1 calc PR . .
H7A2 H 0.3764 0.0141 -0.0638 0.188 Uiso 0.50 1 calc PR . .
H7A3 H 0.3812 0.0143 0.0100 0.188 Uiso 0.50 1 calc PR . .
C8A C 0.5393(9) -0.0244(7) 0.0655(3) 0.062(4) Uiso 0.50 1 d PD . .
H8A1 H 0.5355 -0.0707 0.0597 0.092 Uiso 0.50 1 calc PR . .
H8A2 H 0.5085 -0.0116 0.0943 0.092 Uiso 0.50 1 calc PR . .
H8A3 H 0.5989 -0.0119 0.0844 0.092 Uiso 0.50 1 calc PR . .
C9A C 0.3954(3) 0.2127(2) -0.1136(2) 0.0277(11) Uani 1 1 d . . .
H9A1 H 0.4292 0.2427 -0.1296 0.033 Uiso 1 1 calc R . .
H9A2 H 0.3684 0.1817 -0.1482 0.033 Uiso 1 1 calc R . .
C10A C 0.2432(3) 0.2489(3) -0.1475(2) 0.0278(10) Uani 1 1 d . . .
H10A H 0.2503 0.2592 -0.1897 0.033 Uiso 1 1 calc R . .
C11A C 0.2001(4) 0.1831(3) -0.1531(3) 0.0382(13) Uani 1 1 d . . .
H11A H 0.2344 0.1511 -0.1662 0.046 Uiso 1 1 calc R . .
H11B H 0.1978 0.1705 -0.1104 0.046 Uiso 1 1 calc R . .
C12A C 0.1093(5) 0.1837(4) -0.2027(3) 0.0501(18) Uani 1 1 d . . .
H12A H 0.1119 0.1908 -0.2464 0.060 Uiso 1 1 calc R . .
H12B H 0.0821 0.1420 -0.2024 0.060 Uiso 1 1 calc R . .
C13A C 0.0564(4) 0.2361(4) -0.1867(3) 0.0478(16) Uani 1 1 d . . .
H13A H 0.0000 0.2377 -0.2209 0.057 Uiso 1 1 calc R . .
H13B H 0.0478 0.2260 -0.1455 0.057 Uiso 1 1 calc R . .
C14A C 0.0989(4) 0.3011(3) -0.1813(3) 0.0411(14) Uani 1 1 d . . .
H14A H 0.0646 0.3331 -0.1681 0.049 Uiso 1 1 calc R . .
H14B H 0.1011 0.3137 -0.2241 0.049 Uiso 1 1 calc R . .
C15A C 0.1897(3) 0.3006(3) -0.1320(3) 0.0314(12) Uani 1 1 d . . .
H15A H 0.1854 0.2908 -0.0887 0.038 Uiso 1 1 calc R . .
C16A C 0.1982(3) 0.4141(3) -0.0967(2) 0.0297(11) Uani 1 1 d . . .
H16A H 0.2272 0.4136 -0.0494 0.036 Uiso 1 1 calc R . .
H16B H 0.1371 0.4061 -0.1053 0.036 Uiso 1 1 calc R . .
C17A C 0.2095(4) 0.4777(3) -0.1229(2) 0.0322(12) Uani 1 1 d . . .
C18A C 0.1396(4) 0.5092(4) -0.1623(3) 0.0414(14) Uani 1 1 d . . .
H18A H 0.0858 0.4895 -0.1715 0.050 Uiso 1 1 calc R . .
C19A C 0.1430(5) 0.5675(4) -0.1892(3) 0.0494(18) Uani 1 1 d . A .
C20A C 0.2232(4) 0.5944(3) -0.1741(3) 0.0431(15) Uani 1 1 d . . .
H20A H 0.2280 0.6352 -0.1909 0.052 Uiso 1 1 calc R . .
C21A C 0.2973(4) 0.5640(3) -0.1353(3) 0.0317(12) Uani 1 1 d . . .
C22A C 0.2907(3) 0.5049(3) -0.1101(2) 0.0234(10) Uani 1 1 d . . .
C23A C 0.0657(4) 0.5998(3) -0.2346(3) 0.067(2) Uani 1 1 d D . .
C24A C 0.0499(12) 0.6599(5) -0.2012(7) 0.104(7) Uiso 0.555(15) 1 d PD A 1
H24A H -0.0001 0.6820 -0.2298 0.156 Uiso 0.555(15) 1 calc PR A 1
H24B H 0.0994 0.6879 -0.1914 0.156 Uiso 0.555(15) 1 calc PR A 1
H24C H 0.0404 0.6482 -0.1611 0.156 Uiso 0.555(15) 1 calc PR A 1
C25A C 0.0688(8) 0.6200(6) -0.3003(4) 0.054(4) Uiso 0.555(15) 1 d PD A 1
H25A H 0.0151 0.6403 -0.3251 0.081 Uiso 0.555(15) 1 calc PR A 1
H25B H 0.0778 0.5825 -0.3236 0.081 Uiso 0.555(15) 1 calc PR A 1
H25C H 0.1154 0.6501 -0.2944 0.081 Uiso 0.555(15) 1 calc PR A 1
C26A C -0.0129(9) 0.5578(8) -0.2471(7) 0.113(8) Uiso 0.555(15) 1 d PD A 1
H26A H -0.0624 0.5796 -0.2767 0.169 Uiso 0.555(15) 1 calc PR A 1
H26B H -0.0223 0.5494 -0.2063 0.169 Uiso 0.555(15) 1 calc PR A 1
H26C H -0.0042 0.5175 -0.2663 0.169 Uiso 0.555(15) 1 calc PR A 1
C24Q C -0.0011(8) 0.6209(7) -0.2060(7) 0.052(4) Uiso 0.445(15) 1 d PD A 2
H24D H -0.0485 0.6410 -0.2396 0.078 Uiso 0.445(15) 1 calc PR A 2
H24E H 0.0240 0.6515 -0.1712 0.078 Uiso 0.445(15) 1 calc PR A 2
H24F H -0.0218 0.5839 -0.1887 0.078 Uiso 0.445(15) 1 calc PR A 2
C25Q C 0.0916(10) 0.6589(5) -0.2641(8) 0.067(6) Uiso 0.445(15) 1 d PD A 2
H25D H 0.0408 0.6796 -0.2935 0.100 Uiso 0.445(15) 1 calc PR A 2
H25E H 0.1289 0.6464 -0.2881 0.100 Uiso 0.445(15) 1 calc PR A 2
H25F H 0.1215 0.6886 -0.2297 0.100 Uiso 0.445(15) 1 calc PR A 2
C26Q C 0.0217(11) 0.5550(7) -0.2907(7) 0.095(8) Uiso 0.445(15) 1 d PD A 2
H26D H -0.0285 0.5760 -0.3203 0.143 Uiso 0.445(15) 1 calc PR A 2
H26E H 0.0047 0.5161 -0.2740 0.143 Uiso 0.445(15) 1 calc PR A 2
H26F H 0.0609 0.5444 -0.3137 0.143 Uiso 0.445(15) 1 calc PR A 2
C27A C 0.3817(4) 0.5966(3) -0.1209(3) 0.0400(13) Uani 1 1 d . . .
H27A H 0.4205 0.5688 -0.1342 0.048 Uiso 1 1 calc R . .
H27B H 0.3740 0.6365 -0.1460 0.048 Uiso 1 1 calc R . .
C28A C 0.4755(5) 0.6684(3) -0.0361(4) 0.0442(15) Uani 1 1 d . . .
H28A H 0.5172 0.6647 -0.0595 0.053 Uiso 1 1 calc R . .
C29A C 0.4262(6) 0.7300(3) -0.0569(5) 0.065(2) Uani 1 1 d . . .
H29A H 0.4003 0.7300 -0.1045 0.078 Uiso 1 1 calc R . .
H29B H 0.3795 0.7309 -0.0388 0.078 Uiso 1 1 calc R . .
C30A C 0.4784(7) 0.7896(3) -0.0365(4) 0.073(3) Uani 1 1 d . . .
H30A H 0.4414 0.8274 -0.0496 0.088 Uiso 1 1 calc R . .
H30B H 0.5217 0.7917 -0.0579 0.088 Uiso 1 1 calc R . .
N4A N 0.3154(4) 0.3249(2) 0.0701(2) 0.081(3) Uani 1 1 d D . .
O4A O 0.3204(3) 0.3185(2) 0.01532(16) 0.0436(11) Uani 1 1 d D B .
O5A O 0.2954(7) 0.2786(3) 0.0973(3) 0.068(3) Uiso 0.686(19) 1 d PD B 1
O6A O 0.3360(10) 0.3762(3) 0.0994(4) 0.093(4) Uiso 0.686(19) 1 d PD B 1
O5Q O 0.2536(7) 0.3020(8) 0.0821(4) 0.050(6) Uiso 0.314(19) 1 d PD B 2
O6Q O 0.3653(7) 0.3609(6) 0.1099(3) 0.029(4) Uiso 0.314(19) 1 d PD B 2
O1WA O 0.3982(2) 0.3611(2) -0.16848(16) 0.0330(8) Uani 1 1 d . . .
O1MA O 0.5763(3) 0.5387(2) -0.0752(2) 0.0407(10) Uani 1 1 d D . .
H1MA H 0.5494 0.5192 -0.1091 0.049 Uiso 1 1 calc R . .
C1MA C 0.6634(5) 0.5330(5) -0.0637(5) 0.087(3) Uani 1 1 d D . .
H1M3 H 0.6949 0.5559 -0.0241 0.131 Uiso 1 1 calc R . .
H1M4 H 0.6770 0.5512 -0.1001 0.131 Uiso 1 1 calc R . .
H1M5 H 0.6794 0.4880 -0.0590 0.131 Uiso 1 1 calc R . .
Nd1B Nd 0.06613(2) 0.09651(4) 0.449508(14) 0.03143(7) Uani 1 1 d . . .
Nd2B Nd 0.0000 0.24617(4) 0.5000 0.04593(13) Uani 1 2 d S . .
O1B O 0.0000 0.0179(2) 0.5000 0.0379(14) Uani 1 2 d S . .
O2B O 0.0881(2) 0.21064(18) 0.43655(19) 0.0309(8) Uani 1 1 d . E .
O3B O 0.0632(2) 0.14683(19) 0.54907(18) 0.0312(8) Uani 1 1 d . . .
H3BO H 0.1149 0.1469 0.5886 0.037 Uiso 1 1 calc R . .
N1B N 0.1180(3) -0.0125(2) 0.4231(2) 0.0360(11) Uani 1 1 d . . .
H1B H 0.0723 -0.0333 0.3937 0.043 Uiso 1 1 calc R . .
N2B N 0.1477(3) 0.1036(2) 0.3706(2) 0.0296(9) Uani 1 1 d . . .
H2B H 0.2006 0.1208 0.3929 0.035 Uiso 1 1 calc R . .
N3B N 0.0599(4) 0.3494(2) 0.4675(2) 0.0423(13) Uani 1 1 d . E .
H3B H 0.0320 0.3549 0.4236 0.051 Uiso 1 1 calc R . .
C1B C 0.0000 -0.0483(4) 0.5000 0.046(2) Uani 1 2 d SU . .
C2B C 0.0693(6) -0.0815(3) 0.4947(4) 0.0538(16) Uani 1 1 d U . .
C3B C 0.0652(6) -0.1487(3) 0.4930(4) 0.0662(18) Uani 1 1 d U . .
H3B1 H 0.1106 -0.1716 0.4866 0.079 Uiso 1 1 calc R . .
C4B C 0.0000 -0.1818(5) 0.5000 0.076(3) Uani 1 2 d SU . .
C5B C 0.0000 -0.2525(4) 0.5000 0.088(3) Uani 1 2 d SDU . .
C6B C -0.0201(12) -0.2833(9) 0.5560(5) 0.080(5) Uiso 0.50 1 d PD . .
H6B1 H -0.0191 -0.3297 0.5520 0.121 Uiso 0.50 1 calc PR . .
H6B2 H -0.0765 -0.2698 0.5552 0.121 Uiso 0.50 1 calc PR . .
H6B3 H 0.0223 -0.2702 0.5969 0.121 Uiso 0.50 1 calc PR . .
C7B C -0.0530(10) -0.2870(8) 0.4387(4) 0.076(5) Uiso 0.50 1 d PD . .
H7B1 H -0.0465 -0.3330 0.4455 0.115 Uiso 0.50 1 calc PR . .
H7B2 H -0.0337 -0.2747 0.4030 0.115 Uiso 0.50 1 calc PR . .
H7B3 H -0.1128 -0.2755 0.4282 0.115 Uiso 0.50 1 calc PR . .
C8B C 0.0930(4) -0.2674(12) 0.5099(9) 0.184(16) Uiso 0.50 1 d PD . .
H8B1 H 0.1045 -0.3121 0.5220 0.276 Uiso 0.50 1 calc PR . .
H8B2 H 0.1296 -0.2403 0.5442 0.276 Uiso 0.50 1 calc PR . .
H8B3 H 0.1043 -0.2592 0.4697 0.276 Uiso 0.50 1 calc PR . .
C9B C 0.1435(5) -0.0489(3) 0.4856(4) 0.054(2) Uani 1 1 d . . .
H9B1 H 0.1870 -0.0808 0.4858 0.065 Uiso 1 1 calc R . .
H9B2 H 0.1689 -0.0193 0.5219 0.065 Uiso 1 1 calc R . .
C10B C 0.1871(4) -0.0075(3) 0.3948(3) 0.0355(13) Uani 1 1 d . . .
H10B H 0.2402 0.0064 0.4293 0.043 Uiso 1 1 calc R . .
C11B C 0.2041(4) -0.0720(3) 0.3673(3) 0.0415(15) Uani 1 1 d . . .
H11C H 0.2254 -0.1029 0.4029 0.050 Uiso 1 1 calc R . .
H11D H 0.1502 -0.0887 0.3368 0.050 Uiso 1 1 calc R . .
C12B C 0.2689(5) -0.0654(4) 0.3323(3) 0.0461(16) Uani 1 1 d . . .
H12C H 0.3248 -0.0541 0.3640 0.055 Uiso 1 1 calc R . .
H12D H 0.2749 -0.1068 0.3128 0.055 Uiso 1 1 calc R . .
C13B C 0.2426(4) -0.0152(3) 0.2803(3) 0.0375(13) Uani 1 1 d . . .
H13C H 0.1895 -0.0284 0.2463 0.045 Uiso 1 1 calc R . .
H13D H 0.2871 -0.0104 0.2603 0.045 Uiso 1 1 calc R . .
C14B C 0.2289(4) 0.0480(3) 0.3092(3) 0.0364(13) Uani 1 1 d . . .
H14C H 0.2107 0.0804 0.2746 0.044 Uiso 1 1 calc R . .
H14D H 0.2833 0.0623 0.3410 0.044 Uiso 1 1 calc R . .
C15B C 0.1622(4) 0.0430(3) 0.3423(3) 0.0296(11) Uani 1 1 d . . .
H15B H 0.1075 0.0298 0.3092 0.036 Uiso 1 1 calc R . .
C16B C 0.1010(4) 0.1511(3) 0.3221(3) 0.0311(11) Uani 1 1 d . . .
H16C H 0.0399 0.1489 0.3164 0.037 Uiso 1 1 calc R . .
H16D H 0.1079 0.1413 0.2802 0.037 Uiso 1 1 calc R . .
C17B C 0.1336(3) 0.2170(3) 0.3432(3) 0.0321(12) Uani 1 1 d . E .
C18B C 0.1725(4) 0.2516(3) 0.3069(3) 0.0397(13) Uani 1 1 d . . .
H18B H 0.1769 0.2324 0.2691 0.048 Uiso 1 1 calc R . .
C19B C 0.2052(5) 0.3123(3) 0.3227(3) 0.0484(17) Uani 1 1 d . C .
C20B C 0.1956(5) 0.3379(4) 0.3791(3) 0.055(2) Uani 1 1 d . . .
H20B H 0.2159 0.3797 0.3917 0.066 Uiso 1 1 calc R . .
C21B C 0.1579(4) 0.3051(3) 0.4172(3) 0.0421(15) Uani 1 1 d . E .
C22B C 0.1264(3) 0.2440(3) 0.3994(3) 0.0299(11) Uani 1 1 d . . .
C23B C 0.2449(5) 0.3496(3) 0.2813(3) 0.070(3) Uani 1 1 d D . .
C24B C 0.2872(9) 0.4125(5) 0.3093(7) 0.094(5) Uiso 0.72(2) 1 d PD C 1
H24G H 0.3306 0.4048 0.3513 0.141 Uiso 0.72(2) 1 calc PR C 1
H24H H 0.2444 0.4418 0.3145 0.141 Uiso 0.72(2) 1 calc PR C 1
H24I H 0.3135 0.4313 0.2799 0.141 Uiso 0.72(2) 1 calc PR C 1
C25B C 0.1786(6) 0.3649(7) 0.2158(4) 0.084(5) Uiso 0.72(2) 1 d PD C 1
H25G H 0.1500 0.3256 0.1961 0.127 Uiso 0.72(2) 1 calc PR C 1
H25H H 0.2066 0.3840 0.1877 0.127 Uiso 0.72(2) 1 calc PR C 1
H25I H 0.1369 0.3947 0.2217 0.127 Uiso 0.72(2) 1 calc PR C 1
C26B C 0.3129(8) 0.3089(6) 0.2681(8) 0.112(6) Uiso 0.72(2) 1 d PD C 1
H26G H 0.3571 0.2982 0.3089 0.168 Uiso 0.72(2) 1 calc PR C 1
H26H H 0.3380 0.3326 0.2407 0.168 Uiso 0.72(2) 1 calc PR C 1
H26I H 0.2872 0.2697 0.2460 0.168 Uiso 0.72(2) 1 calc PR C 1
C24E C 0.3236(9) 0.3876(9) 0.3194(9) 0.039(6) Uiso 0.28(2) 1 d PD C 2
H24J H 0.3113 0.4128 0.3527 0.058 Uiso 0.28(2) 1 calc PR C 2
H24K H 0.3395 0.4160 0.2902 0.058 Uiso 0.28(2) 1 calc PR C 2
H24L H 0.3704 0.3583 0.3399 0.058 Uiso 0.28(2) 1 calc PR C 2
C25E C 0.1765(12) 0.3980(9) 0.2467(15) 0.114(17) Uiso 0.28(2) 1 d PD C 2
H25J H 0.1586 0.4212 0.2784 0.172 Uiso 0.28(2) 1 calc PR C 2
H25K H 0.1277 0.3757 0.2167 0.172 Uiso 0.28(2) 1 calc PR C 2
H25L H 0.1995 0.4279 0.2227 0.172 Uiso 0.28(2) 1 calc PR C 2
C26E C 0.2672(16) 0.3132(14) 0.2291(12) 0.089(13) Uiso 0.28(2) 1 d PD C 2
H26J H 0.2182 0.2882 0.2034 0.134 Uiso 0.28(2) 1 calc PR C 2
H26K H 0.3151 0.2847 0.2494 0.134 Uiso 0.28(2) 1 calc PR C 2
H26L H 0.2828 0.3434 0.2011 0.134 Uiso 0.28(2) 1 calc PR C 2
C27B C 0.1493(5) 0.3378(3) 0.4757(3) 0.0448(16) Uani 1 1 d . . .
H27C H 0.1751 0.3110 0.5143 0.054 Uiso 1 1 calc R E .
H27D H 0.1802 0.3788 0.4826 0.054 Uiso 1 1 calc R . .
C28B C 0.0464(5) 0.4079(3) 0.4989(3) 0.0475(17) Uani 1 1 d . . .
H28B H 0.0864 0.4074 0.5443 0.057 Uiso 1 1 calc R E .
C29B C 0.0627(6) 0.4688(3) 0.4672(4) 0.066(2) Uani 1 1 d . E .
H29C H 0.0264 0.4687 0.4212 0.079 Uiso 1 1 calc R . .
H29D H 0.1225 0.4691 0.4689 0.079 Uiso 1 1 calc R . .
C30B C 0.0452(7) 0.5298(3) 0.4992(5) 0.095(4) Uani 1 1 d . . .
H30C H 0.0858 0.5327 0.5438 0.114 Uiso 1 1 calc R E .
H30D H 0.0536 0.5673 0.4750 0.114 Uiso 1 1 calc R . .
N4B N 0.2794(3) 0.1142(4) 0.5343(2) 0.094(3) Uani 1 1 d D . .
O4B O 0.2069(3) 0.0923(4) 0.5232(3) 0.0779(18) Uani 1 1 d D D .
O5B O 0.2945(6) 0.1493(8) 0.4940(5) 0.111(6) Uiso 0.64(3) 1 d PD D 1
O6B O 0.3347(5) 0.1055(9) 0.5879(4) 0.093(4) Uiso 0.64(3) 1 d PD D 1
O5E O 0.3129(8) 0.1116(13) 0.4916(5) 0.094(10) Uiso 0.36(3) 1 d PD D 2
O6E O 0.3239(6) 0.1275(9) 0.5907(3) 0.047(5) Uiso 0.36(3) 1 d PD D 2
N5B N 0.1495(3) 0.2673(2) 0.64049(18) 0.0490(14) Uani 1 1 d D . .
O7B O 0.0727(3) 0.2742(5) 0.6326(3) 0.063(3) Uiso 0.571(11) 1 d PD E 1
O8B O 0.1721(4) 0.2537(6) 0.5938(3) 0.068(3) Uiso 0.571(11) 1 d PD E 1
O9B O 0.2028(4) 0.2720(4) 0.6954(2) 0.037(2) Uiso 0.571(11) 1 d PD E 1
O7E O 0.0888(4) 0.2894(4) 0.5957(3) 0.032(3) Uiso 0.429(11) 1 d PD E 2
O8E O 0.1992(7) 0.2295(7) 0.6280(5) 0.096(6) Uiso 0.429(11) 1 d PD E 2
O9E O 0.1681(7) 0.2900(6) 0.6957(3) 0.063(4) Uiso 0.429(11) 1 d PD E 2
O1WB O -0.0470(3) 0.0613(2) 0.3499(2) 0.0442(11) Uani 1 1 d . . .
N6 N 0.5200(3) 0.4705(3) -0.2257(3) 0.0405(12) Uani 1 1 d . . .
O10 O 0.4990(4) 0.4315(3) -0.2709(3) 0.0704(16) Uani 1 1 d . . .
O11 O 0.4970(3) 0.4624(2) -0.1778(2) 0.0487(12) Uani 1 1 d . . .
O12 O 0.5605(4) 0.5177(3) -0.2286(3) 0.0649(14) Uani 1 1 d . . .
O2M O 0.3669(4) 0.2783(3) 0.7329(3) 0.0684(16) Uani 1 1 d D . .
H2M H 0.3144 0.2825 0.7144 0.103 Uiso 1 1 calc R . .
C2M C 0.4071(7) 0.2753(5) 0.6866(4) 0.083(3) Uani 1 1 d D . .
H2M1 H 0.3973 0.3150 0.6619 0.125 Uiso 1 1 calc R . .
H2M2 H 0.3840 0.2396 0.6573 0.125 Uiso 1 1 calc R . .
H2M3 H 0.4681 0.2692 0.7081 0.125 Uiso 1 1 calc R . .
O3M O -0.2056(4) 0.0817(4) 0.3458(3) 0.098(2) Uani 1 1 d D . .
H3M H -0.2330 0.0881 0.3709 0.148 Uiso 1 1 calc R . .
C3M C -0.2553(8) 0.0990(7) 0.2831(4) 0.101(4) Uani 1 1 d D . .
H3M1 H -0.2959 0.1318 0.2849 0.152 Uiso 1 1 calc R . .
H3M2 H -0.2860 0.0616 0.2603 0.152 Uiso 1 1 calc R . .
H3M3 H -0.2187 0.1155 0.2602 0.152 Uiso 1 1 calc R . .
O4M O 0.2411(4) 0.1730(3) 0.0162(3) 0.0795(18) Uani 1 1 d D . .
H4M H 0.2489 0.2084 0.0015 0.119 Uiso 1 1 calc R . .
C4M C 0.3138(8) 0.1355(8) 0.0279(6) 0.142(7) Uani 1 1 d D . .
H4M1 H 0.3642 0.1626 0.0420 0.213 Uiso 1 1 calc R . .
H4M2 H 0.3114 0.1131 -0.0117 0.213 Uiso 1 1 calc R . .
H4M3 H 0.3165 0.1043 0.0617 0.213 Uiso 1 1 calc R . .
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
O3A Nd1A O3A 60.57(14) 2_655 .
O3A Nd1A O4A 135.96(12) 2_655 .
O3A Nd1A O4A 77.15(12) . .
O3A Nd1A O1A 75.29(11) 2_655 .
O3A Nd1A O1A 75.13(11) . .
O4A Nd1A O1A 82.91(12) . .
O3A Nd1A O2A 74.71(12) 2_655 .
O3A Nd1A O2A 74.14(12) . .
O4A Nd1A O2A 106.59(14) . .
O1A Nd1A O2A 144.68(12) . .
O3A Nd1A O1WA 75.98(12) 2_655 .
O3A Nd1A O1WA 135.15(12) . .
O4A Nd1A O1WA 147.59(13) . .
O1A Nd1A O1WA 105.50(10) . .
O2A Nd1A O1WA 84.78(14) . .
O3A Nd1A N1A 134.59(13) 2_655 .
O3A Nd1A N1A 137.69(12) . .
O4A Nd1A N1A 71.11(13) . .
O1A Nd1A N1A 73.86(13) . .
O2A Nd1A N1A 141.45(14) . .
O1WA Nd1A N1A 81.13(13) . .
O3A Nd1A N2A 141.30(13) 2_655 .
O3A Nd1A N2A 131.17(12) . .
O4A Nd1A N2A 76.35(14) . .
O1A Nd1A N2A 139.61(14) . .
O2A Nd1A N2A 75.22(14) . .
O1WA Nd1A N2A 77.56(13) . .
N1A Nd1A N2A 66.78(15) . .
O3A Nd1A Nd1A 41.89(8) 2_655 2_655
O3A Nd1A Nd1A 41.71(8) . 2_655
O4A Nd1A Nd1A 97.89(10) . 2_655
O1A Nd1A Nd1A 42.49(9) . 2_655
O2A Nd1A Nd1A 102.19(9) . 2_655
O1WA Nd1A Nd1A 109.45(9) . 2_655
N1A Nd1A Nd1A 116.32(10) . 2_655
N2A Nd1A Nd1A 172.45(9) . 2_655
O3A Nd1A Nd2A 41.54(8) 2_655 .
O3A Nd1A Nd2A 41.57(8) . .
O4A Nd1A Nd2A 110.92(10) . .
O1A Nd1A Nd2A 102.74(9) . .
O2A Nd1A Nd2A 41.95(9) . .
O1WA Nd1A Nd2A 97.89(10) . .
N1A Nd1A Nd2A 175.97(10) . .
N2A Nd1A Nd2A 116.90(11) . .
Nd1A Nd1A Nd2A 60.250(12) 2_655 .
O3A Nd2A O3A 60.28(16) 2_655 .
O3A Nd2A O2A 74.43(12) 2_655 2_655
O3A Nd2A O2A 74.84(12) . 2_655
O3A Nd2A O2A 74.84(12) 2_655 .
O3A Nd2A O2A 74.43(12) . .
O2A Nd2A O2A 144.32(17) 2_655 .
O3A Nd2A O1MA 75.25(13) 2_655 .
O3A Nd2A O1MA 134.71(13) . .
O2A Nd2A O1MA 86.00(14) 2_655 .
O2A Nd2A O1MA 103.23(14) . .
O3A Nd2A O1MA 134.71(13) 2_655 2_655
O3A Nd2A O1MA 75.25(13) . 2_655
O2A Nd2A O1MA 103.23(14) 2_655 2_655
O2A Nd2A O1MA 86.00(14) . 2_655
O1MA Nd2A O1MA 149.9(2) . 2_655
O3A Nd2A N3A 139.13(14) 2_655 2_655
O3A Nd2A N3A 133.32(13) . 2_655
O2A Nd2A N3A 74.62(14) 2_655 2_655
O2A Nd2A N3A 140.91(14) . 2_655
O1MA Nd2A N3A 76.59(15) . 2_655
O1MA Nd2A N3A 78.41(15) 2_655 2_655
O3A Nd2A N3A 133.32(13) 2_655 .
O3A Nd2A N3A 139.13(14) . .
O2A Nd2A N3A 140.91(14) 2_655 .
O2A Nd2A N3A 74.62(14) . .
O1MA Nd2A N3A 78.41(15) . .
O1MA Nd2A N3A 76.59(15) 2_655 .
N3A Nd2A N3A 67.0(2) 2_655 .
O3A Nd2A Nd1A 41.44(8) 2_655 2_655
O3A Nd2A Nd1A 41.23(8) . 2_655
O2A Nd2A Nd1A 42.41(8) 2_655 2_655
O2A Nd2A Nd1A 101.91(9) . 2_655
O1MA Nd2A Nd1A 98.82(10) . 2_655
O1MA Nd2A Nd1A 107.30(11) 2_655 2_655
N3A Nd2A Nd1A 116.88(12) 2_655 2_655
N3A Nd2A Nd1A 174.76(11) . 2_655
O3A Nd2A Nd1A 41.23(8) 2_655 .
O3A Nd2A Nd1A 41.44(8) . .
O2A Nd2A Nd1A 101.91(9) 2_655 .
O2A Nd2A Nd1A 42.41(8) . .
O1MA Nd2A Nd1A 107.30(11) . .
O1MA Nd2A Nd1A 98.82(10) 2_655 .
N3A Nd2A Nd1A 174.76(11) 2_655 .
N3A Nd2A Nd1A 116.88(12) . .
Nd1A Nd2A Nd1A 59.50(2) 2_655 .
C1A O1A Nd1A 132.49(9) . 2_655
C1A O1A Nd1A 132.49(9) . .
Nd1A O1A Nd1A 95.01(17) 2_655 .
C22A O2A Nd2A 132.2(3) . .
C22A O2A Nd1A 132.1(3) . .
Nd2A O2A Nd1A 95.64(13) . .
Nd1A O3A Nd1A 96.40(12) 2_655 .
Nd1A O3A Nd2A 97.22(12) 2_655 .
Nd1A O3A Nd2A 96.99(12) . .
Nd1A O3A H3AO 120.2 2_655 .
Nd1A O3A H3AO 120.2 . .
Nd2A O3A H3AO 120.2 . .
C10A N1A C9A 115.2(4) . .
C10A N1A Nd1A 116.1(3) . .
C9A N1A Nd1A 105.4(3) . .
C10A N1A H1A 106.5 . .
C9A N1A H1A 106.5 . .
Nd1A N1A H1A 106.5 . .
C15A N2A C16A 113.7(4) . .
C15A N2A Nd1A 112.9(3) . .
C16A N2A Nd1A 104.7(3) . .
C15A N2A H2A 108.4 . .
C16A N2A H2A 108.4 . .
Nd1A N2A H2A 108.4 . .
C27A N3A C28A 115.0(5) . .
C27A N3A Nd2A 104.9(3) . .
C28A N3A Nd2A 112.5(4) . .
C27A N3A H3A 108.1 . .
C28A N3A H3A 108.1 . .
Nd2A N3A H3A 108.1 . .
O1A C1A C2A 120.9(3) . 2_655
O1A C1A C2A 120.9(3) . .
C2A C1A C2A 118.1(6) 2_655 .
C3A C2A C1A 119.3(5) . .
C3A C2A C9A 120.2(5) . .
C1A C2A C9A 120.2(4) . .
C4A C3A C2A 123.3(6) . .
C4A C3A H3A1 118.3 . .
C2A C3A H3A1 118.3 . .
C3A C4A C3A 116.6(7) 2_655 .
C3A C4A C5A 121.7(4) 2_655 .
C3A C4A C5A 121.7(4) . .
C4A C5A C6A 118.7(5) . .
C4A C5A C6A 118.7(5) . 2_655
C6A C5A C6A 122.7(11) . 2_655
C4A C5A C8A 116.6(6) . 2_655
C6A C5A C8A 43.8(6) . 2_655
C6A C5A C8A 107.0(3) 2_655 2_655
C4A C5A C8A 116.6(6) . .
C6A C5A C8A 107.0(3) . .
C6A C5A C8A 43.8(6) 2_655 .
C8A C5A C8A 126.8(11) 2_655 .
C4A C5A C7A 100.1(8) . .
C6A C5A C7A 106.7(3) . .
C6A C5A C7A 62.8(6) 2_655 .
C8A C5A C7A 63.9(6) 2_655 .
C8A C5A C7A 106.4(3) . .
C4A C5A C7A 100.1(8) . 2_655
C6A C5A C7A 62.8(6) . 2_655
C6A C5A C7A 106.7(3) 2_655 2_655
C8A C5A C7A 106.4(3) 2_655 2_655
C8A C5A C7A 63.9(6) . 2_655
C7A C5A C7A 159.7(15) . 2_655
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A C7A H7A1 109.5 . .
C5A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5A C8A H8A1 109.5 . .
C5A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N1A C9A C2A 110.0(4) . .
N1A C9A H9A1 109.7 . .
C2A C9A H9A1 109.7 . .
N1A C9A H9A2 109.7 . .
C2A C9A H9A2 109.7 . .
H9A1 C9A H9A2 108.2 . .
N1A C10A C15A 108.9(4) . .
N1A C10A C11A 111.0(5) . .
C15A C10A C11A 111.3(5) . .
N1A C10A H10A 108.5 . .
C15A C10A H10A 108.5 . .
C11A C10A H10A 108.5 . .
C12A C11A C10A 111.7(5) . .
C12A C11A H11A 109.3 . .
C10A C11A H11A 109.3 . .
C12A C11A H11B 109.3 . .
C10A C11A H11B 109.3 . .
H11A C11A H11B 107.9 . .
C13A C12A C11A 110.7(5) . .
C13A C12A H12A 109.5 . .
C11A C12A H12A 109.5 . .
C13A C12A H12B 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 108.1 . .
C14A C13A C12A 111.9(6) . .
C14A C13A H13A 109.2 . .
C12A C13A H13A 109.2 . .
C14A C13A H13B 109.2 . .
C12A C13A H13B 109.2 . .
H13A C13A H13B 107.9 . .
C13A C14A C15A 111.8(5) . .
C13A C14A H14A 109.3 . .
C15A C14A H14A 109.3 . .
C13A C14A H14B 109.3 . .
C15A C14A H14B 109.3 . .
H14A C14A H14B 107.9 . .
N2A C15A C10A 109.2(4) . .
N2A C15A C14A 113.1(5) . .
C10A C15A C14A 111.3(5) . .
N2A C15A H15A 107.7 . .
C10A C15A H15A 107.7 . .
C14A C15A H15A 107.7 . .
N2A C16A C17A 110.5(4) . .
N2A C16A H16A 109.6 . .
C17A C16A H16A 109.6 . .
N2A C16A H16B 109.6 . .
C17A C16A H16B 109.6 . .
H16A C16A H16B 108.1 . .
C18A C17A C22A 119.4(6) . .
C18A C17A C16A 119.0(6) . .
C22A C17A C16A 121.6(5) . .
C17A C18A C19A 123.7(7) . .
C17A C18A H18A 118.2 . .
C19A C18A H18A 118.2 . .
C18A C19A C20A 115.9(6) . .
C18A C19A C23A 122.6(7) . .
C20A C19A C23A 121.5(7) . .
C19A C20A C21A 123.2(6) . .
C19A C20A H20A 118.4 . .
C21A C20A H20A 118.4 . .
C22A C21A C20A 118.8(6) . .
C22A C21A C27A 121.4(5) . .
C20A C21A C27A 119.8(6) . .
O2A C22A C21A 121.3(5) . .
O2A C22A C17A 119.6(5) . .
C21A C22A C17A 119.0(5) . .
C19A C23A C25A 117.4(7) . .
C19A C23A C24Q 116.3(7) . .
C25A C23A C24Q 125.1(8) . .
C19A C23A C24A 107.6(9) . .
C25A C23A C24A 107.0(3) . .
C24Q C23A C24A 44.8(7) . .
C19A C23A C26Q 109.4(9) . .
C25A C23A C26Q 64.3(7) . .
C24Q C23A C26Q 107.0(3) . .
C24A C23A C26Q 141.4(11) . .
C19A C23A C26A 110.8(9) . .
C25A C23A C26A 106.9(3) . .
C24Q C23A C26A 62.4(7) . .
C24A C23A C26A 106.6(3) . .
C26Q C23A C26A 49.4(7) . .
C19A C23A C25Q 110.2(9) . .
C25A C23A C25Q 42.9(7) . .
C24Q C23A C25Q 106.9(3) . .
C24A C23A C25Q 69.6(7) . .
C26Q C23A C25Q 106.6(3) . .
C26A C23A C25Q 137.8(10) . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C23A C26A H26A 109.5 . .
C23A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C23A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C23A C24Q H24D 109.5 . .
C23A C24Q H24E 109.5 . .
H24D C24Q H24E 109.5 . .
C23A C24Q H24F 109.5 . .
H24D C24Q H24F 109.5 . .
H24E C24Q H24F 109.5 . .
C23A C25Q H25D 109.5 . .
C23A C25Q H25E 109.5 . .
H25D C25Q H25E 109.5 . .
C23A C25Q H25F 109.5 . .
H25D C25Q H25F 109.5 . .
H25E C25Q H25F 109.5 . .
C23A C26Q H26D 109.5 . .
C23A C26Q H26E 109.5 . .
H26D C26Q H26E 109.5 . .
C23A C26Q H26F 109.5 . .
H26D C26Q H26F 109.5 . .
H26E C26Q H26F 109.5 . .
N3A C27A C21A 111.3(5) . .
N3A C27A H27A 109.4 . .
C21A C27A H27A 109.4 . .
N3A C27A H27B 109.4 . .
C21A C27A H27B 109.4 . .
H27A C27A H27B 108.0 . .
N3A C28A C29A 112.5(6) . .
N3A C28A C28A 108.2(5) . 2_655
C29A C28A C28A 111.2(5) . 2_655
N3A C28A H28A 108.3 . .
C29A C28A H28A 108.3 . .
C28A C28A H28A 108.3 2_655 .
C30A C29A C28A 114.6(7) . .
C30A C29A H29A 108.6 . .
C28A C29A H29A 108.6 . .
C30A C29A H29B 108.6 . .
C28A C29A H29B 108.6 . .
H29A C29A H29B 107.6 . .
C29A C30A C30A 109.7(7) . 2_655
C29A C30A H30A 109.7 . .
C30A C30A H30A 109.7 2_655 .
C29A C30A H30B 109.7 . .
C30A C30A H30B 109.7 2_655 .
H30A C30A H30B 108.2 . .
O4A N4A O5A 119.95(14) . .
O4A N4A O6A 119.82(14) . .
O5A N4A O6A 120.05(15) . .
O4A N4A O6Q 119.96(15) . .
O5A N4A O6Q 111.3(7) . .
O6A N4A O6Q 26.3(8) . .
O4A N4A O5Q 119.70(16) . .
O5A N4A O5Q 38.8(8) . .
O6A N4A O5Q 109.2(7) . .
O6Q N4A O5Q 119.62(17) . .
N4A O4A Nd1A 143.8(2) . .
C1MA O1MA Nd2A 126.5(5) . .
C1MA O1MA H1MA 109.5 . .
Nd2A O1MA H1MA 102.9 . .
O1MA C1MA H1M3 109.5 . .
O1MA C1MA H1M4 109.5 . .
H1M3 C1MA H1M4 109.5 . .
O1MA C1MA H1M5 109.5 . .
H1M3 C1MA H1M5 109.5 . .
H1M4 C1MA H1M5 109.5 . .
O4B Nd1B O3B 134.08(18) . 2_556
O4B Nd1B O3B 73.67(18) . .
O3B Nd1B O3B 60.80(16) 2_556 .
O4B Nd1B O1B 99.28(16) . .
O3B Nd1B O1B 75.31(12) 2_556 .
O3B Nd1B O1B 74.80(12) . .
O4B Nd1B O2B 87.9(2) . .
O3B Nd1B O2B 75.17(13) 2_556 .
O3B Nd1B O2B 74.38(13) . .
O1B Nd1B O2B 144.86(13) . .
O4B Nd1B O1WB 151.8(2) . .
O3B Nd1B O1WB 73.82(13) 2_556 .
O3B Nd1B O1WB 132.92(13) . .
O1B Nd1B O1WB 82.66(12) . .
O2B Nd1B O1WB 106.77(15) . .
O4B Nd1B N2B 80.28(17) . .
O3B Nd1B N2B 132.07(14) 2_556 .
O3B Nd1B N2B 139.55(14) . .
O1B Nd1B N2B 140.78(14) . .
O2B Nd1B N2B 74.26(14) . .
O1WB Nd1B N2B 80.79(15) . .
O4B Nd1B N1B 77.8(2) . .
O3B Nd1B N1B 139.49(15) 2_556 .
O3B Nd1B N1B 133.89(14) . .
O1B Nd1B N1B 75.02(14) . .
O2B Nd1B N1B 139.87(15) . .
O1WB Nd1B N1B 75.59(16) . .
N2B Nd1B N1B 66.51(15) . .
O4B Nd1B Nd1B 104.62(14) . 2_556
O3B Nd1B Nd1B 42.14(9) 2_556 2_556
O3B Nd1B Nd1B 41.54(9) . 2_556
O1B Nd1B Nd1B 42.34(9) . 2_556
O2B Nd1B Nd1B 102.53(9) . 2_556
O1WB Nd1B Nd1B 95.71(10) . 2_556
N2B Nd1B Nd1B 174.19(10) . 2_556
N1B Nd1B Nd1B 117.27(10) . 2_556
O4B Nd1B Nd2B 99.12(18) . .
O3B Nd1B Nd2B 41.49(9) 2_556 .
O3B Nd1B Nd2B 41.57(9) . .
O1B Nd1B Nd2B 102.39(9) . .
O2B Nd1B Nd2B 42.50(9) . .
O1WB Nd1B Nd2B 107.97(11) . .
N2B Nd1B Nd2B 116.50(11) . .
N1B Nd1B Nd2B 175.44(11) . .
Nd1B Nd1B Nd2B 60.043(9) 2_556 .
O7E Nd2B O7E 133.8(4) . 2_556
O7E Nd2B O3B 142.5(2) . 2_556
O7E Nd2B O3B 83.27(19) 2_556 2_556
O7E Nd2B O3B 83.27(19) . .
O7E Nd2B O3B 142.5(2) 2_556 .
O3B Nd2B O3B 61.06(19) 2_556 .
O7E Nd2B O2B 85.8(2) . 2_556
O7E Nd2B O2B 108.1(2) 2_556 2_556
O3B Nd2B O2B 74.72(12) 2_556 2_556
O3B Nd2B O2B 75.00(13) . 2_556
O7E Nd2B O2B 108.1(2) . .
O7E Nd2B O2B 85.8(2) 2_556 .
O3B Nd2B O2B 75.00(13) 2_556 .
O3B Nd2B O2B 74.72(12) . .
O2B Nd2B O2B 144.70(17) 2_556 .
O7E Nd2B N3B 74.4(2) . .
O7E Nd2B N3B 67.1(2) 2_556 .
O3B Nd2B N3B 138.63(14) 2_556 .
O3B Nd2B N3B 133.87(17) . .
O2B Nd2B N3B 140.50(16) 2_556 .
O2B Nd2B N3B 74.73(16) . .
O7E Nd2B N3B 67.1(2) . 2_556
O7E Nd2B N3B 74.4(2) 2_556 2_556
O3B Nd2B N3B 133.87(17) 2_556 2_556
O3B Nd2B N3B 138.63(14) . 2_556
O2B Nd2B N3B 74.73(16) 2_556 2_556
O2B Nd2B N3B 140.50(16) . 2_556
N3B Nd2B N3B 66.2(3) . 2_556
O7E Nd2B O7B 19.2(3) . .
O7E Nd2B O7B 141.3(3) 2_556 .
O3B Nd2B O7B 127.8(2) 2_556 .
O3B Nd2B O7B 75.4(2) . .
O2B Nd2B O7B 66.99(17) 2_556 .
O2B Nd2B O7B 121.18(14) . .
N3B Nd2B O7B 92.2(2) . .
N3B Nd2B O7B 67.2(2) 2_556 .
O7E Nd2B O7B 141.3(3) . 2_556
O7E Nd2B O7B 19.2(3) 2_556 2_556
O3B Nd2B O7B 75.4(2) 2_556 2_556
O3B Nd2B O7B 127.8(2) . 2_556
O2B Nd2B O7B 121.18(14) 2_556 2_556
O2B Nd2B O7B 66.99(17) . 2_556
N3B Nd2B O7B 67.2(2) . 2_556
N3B Nd2B O7B 92.2(2) 2_556 2_556
O7B Nd2B O7B 155.9(4) . 2_556
O7E Nd2B O8B 32.9(2) . .
O7E Nd2B O8B 142.9(3) 2_556 .
O3B Nd2B O8B 122.6(2) 2_556 .
O3B Nd2B O8B 63.5(2) . .
O2B Nd2B O8B 104.54(17) 2_556 .
O2B Nd2B O8B 77.39(14) . .
N3B Nd2B O8B 76.6(3) . .
N3B Nd2B O8B 98.1(2) 2_556 .
O7B Nd2B O8B 43.93(11) . .
O7B Nd2B O8B 134.24(17) 2_556 .
O7E Nd2B O8B 142.9(3) . 2_556
O7E Nd2B O8B 32.9(2) 2_556 2_556
O3B Nd2B O8B 63.5(3) 2_556 2_556
O3B Nd2B O8B 122.6(2) . 2_556
O2B Nd2B O8B 77.39(14) 2_556 2_556
O2B Nd2B O8B 104.54(17) . 2_556
N3B Nd2B O8B 98.1(2) . 2_556
N3B Nd2B O8B 76.6(3) 2_556 2_556
O7B Nd2B O8B 134.24(17) . 2_556
O7B Nd2B O8B 43.93(11) 2_556 2_556
O8B Nd2B O8B 173.8(5) . 2_556
C1B O1B Nd1B 132.34(9) . .
C1B O1B Nd1B 132.34(9) . 2_556
Nd1B O1B Nd1B 95.31(18) . 2_556
C22B O2B Nd1B 132.7(4) . .
C22B O2B Nd2B 131.7(3) . .
Nd1B O2B Nd2B 95.10(12) . .
Nd1B O3B Nd2B 97.12(14) 2_556 .
Nd1B O3B Nd1B 96.32(14) 2_556 .
Nd2B O3B Nd1B 96.36(13) . .
Nd1B O3B H3BO 120.4 2_556 .
Nd2B O3B H3BO 120.4 . .
Nd1B O3B H3BO 120.4 . .
C10B N1B C9B 113.4(5) . .
C10B N1B Nd1B 113.5(3) . .
C9B N1B Nd1B 105.0(4) . .
C10B N1B H1B 108.3 . .
C9B N1B H1B 108.3 . .
Nd1B N1B H1B 108.3 . .
C15B N2B C16B 113.7(4) . .
C15B N2B Nd1B 116.1(3) . .
C16B N2B Nd1B 104.9(3) . .
C15B N2B H2B 107.2 . .
C16B N2B H2B 107.2 . .
Nd1B N2B H2B 107.2 . .
C28B N3B C27B 113.3(5) . .
C28B N3B Nd2B 116.0(4) . .
C27B N3B Nd2B 107.5(3) . .
C28B N3B H3B 106.5 . .
C27B N3B H3B 106.5 . .
Nd2B N3B H3B 106.5 . .
C2B C1B C2B 119.9(8) 2_556 .
C2B C1B O1B 120.1(4) 2_556 .
C2B C1B O1B 120.1(4) . .
C1B C2B C3B 117.9(8) . .
C1B C2B C9B 122.5(6) . .
C3B C2B C9B 119.4(7) . .
C4B C3B C2B 123.2(8) . .
C4B C3B H3B1 118.4 . .
C2B C3B H3B1 118.4 . .
C3B C4B C3B 117.8(9) . 2_556
C3B C4B C5B 121.1(5) . .
C3B C4B C5B 121.1(5) 2_556 .
C4B C5B C7B 118.4(7) . .
C4B C5B C7B 118.4(7) . 2_556
C7B C5B C7B 123.2(14) . 2_556
C4B C5B C6B 115.1(7) . 2_556
C7B C5B C6B 46.0(8) . 2_556
C7B C5B C6B 107.0(3) 2_556 2_556
C4B C5B C6B 115.1(7) . .
C7B C5B C6B 107.0(3) . .
C7B C5B C6B 46.0(8) 2_556 .
C6B C5B C6B 129.8(14) 2_556 .
C4B C5B C8B 101.8(9) . 2_556
C7B C5B C8B 61.1(8) . 2_556
C7B C5B C8B 106.8(3) 2_556 2_556
C6B C5B C8B 106.8(3) 2_556 2_556
C6B C5B C8B 62.5(7) . 2_556
C4B C5B C8B 101.8(9) . .
C7B C5B C8B 106.8(3) . .
C7B C5B C8B 61.1(8) 2_556 .
C6B C5B C8B 62.5(7) 2_556 .
C6B C5B C8B 106.8(3) . .
C8B C5B C8B 156.4(18) 2_556 .
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5B C7B H7B1 109.5 . .
C5B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C5B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C5B C8B H8B1 109.5 . .
C5B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C5B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C2B C9B N1B 111.3(7) . .
C2B C9B H9B1 109.4 . .
N1B C9B H9B1 109.4 . .
C2B C9B H9B2 109.4 . .
N1B C9B H9B2 109.4 . .
H9B1 C9B H9B2 108.0 . .
N1B C10B C15B 108.3(5) . .
N1B C10B C11B 111.9(5) . .
C15B C10B C11B 110.7(5) . .
N1B C10B H10B 108.6 . .
C15B C10B H10B 108.6 . .
C11B C10B H10B 108.6 . .
C12B C11B C10B 111.8(6) . .
C12B C11B H11C 109.3 . .
C10B C11B H11C 109.3 . .
C12B C11B H11D 109.3 . .
C10B C11B H11D 109.3 . .
H11C C11B H11D 107.9 . .
C13B C12B C11B 111.6(5) . .
C13B C12B H12C 109.3 . .
C11B C12B H12C 109.3 . .
C13B C12B H12D 109.3 . .
C11B C12B H12D 109.3 . .
H12C C12B H12D 108.0 . .
C12B C13B C14B 109.8(5) . .
C12B C13B H13C 109.7 . .
C14B C13B H13C 109.7 . .
C12B C13B H13D 109.7 . .
C14B C13B H13D 109.7 . .
H13C C13B H13D 108.2 . .
C13B C14B C15B 112.0(5) . .
C13B C14B H14C 109.2 . .
C15B C14B H14C 109.2 . .
C13B C14B H14D 109.2 . .
C15B C14B H14D 109.2 . .
H14C C14B H14D 107.9 . .
N2B C15B C10B 109.0(4) . .
N2B C15B C14B 113.1(5) . .
C10B C15B C14B 110.7(5) . .
N2B C15B H15B 107.9 . .
C10B C15B H15B 107.9 . .
C14B C15B H15B 107.9 . .
N2B C16B C17B 110.6(4) . .
N2B C16B H16C 109.5 . .
C17B C16B H16C 109.5 . .
N2B C16B H16D 109.5 . .
C17B C16B H16D 109.5 . .
H16C C16B H16D 108.1 . .
C18B C17B C22B 119.4(5) . .
C18B C17B C16B 119.6(5) . .
C22B C17B C16B 121.0(5) . .
C19B C18B C17B 123.9(6) . .
C19B C18B H18B 118.0 . .
C17B C18B H18B 118.0 . .
C18B C19B C20B 114.9(6) . .
C18B C19B C23B 122.9(6) . .
C20B C19B C23B 122.2(6) . .
C21B C20B C19B 123.3(6) . .
C21B C20B H20B 118.3 . .
C19B C20B H20B 118.3 . .
C20B C21B C22B 119.6(6) . .
C20B C21B C27B 118.7(6) . .
C22B C21B C27B 121.7(5) . .
O2B C22B C21B 120.4(5) . .
O2B C22B C17B 120.6(5) . .
C21B C22B C17B 119.0(5) . .
C19B C23B C26E 117.4(13) . .
C19B C23B C25B 110.5(7) . .
C26E C23B C25B 71.3(11) . .
C19B C23B C24E 114.4(9) . .
C26E C23B C24E 106.9(3) . .
C25B C23B C24E 128.8(10) . .
C19B C23B C25E 103.8(14) . .
C26E C23B C25E 106.8(3) . .
C25B C23B C25E 37.4(11) . .
C24E C23B C25E 106.8(3) . .
C19B C23B C24B 116.4(7) . .
C26E C23B C24B 122.6(12) . .
C25B C23B C24B 106.8(3) . .
C24E C23B C24B 29.5(8) . .
C25E C23B C24B 78.0(9) . .
C19B C23B C26B 109.3(8) . .
C26E C23B C26B 35.9(11) . .
C25B C23B C26B 106.7(3) . .
C24E C23B C26B 80.6(8) . .
C25E C23B C26B 139.2(14) . .
C24B C23B C26B 106.7(3) . .
C23B C24B H24G 109.5 . .
C23B C24B H24H 109.5 . .
H24G C24B H24H 109.5 . .
C23B C24B H24I 109.5 . .
H24G C24B H24I 109.5 . .
H24H C24B H24I 109.5 . .
C23B C25B H25G 109.5 . .
C23B C25B H25H 109.5 . .
H25G C25B H25H 109.5 . .
C23B C25B H25I 109.5 . .
H25G C25B H25I 109.5 . .
H25H C25B H25I 109.5 . .
C23B C26B H26G 109.5 . .
C23B C26B H26H 109.5 . .
H26G C26B H26H 109.5 . .
C23B C26B H26I 109.5 . .
H26G C26B H26I 109.5 . .
H26H C26B H26I 109.5 . .
C23B C24E H24J 109.5 . .
C23B C24E H24K 109.5 . .
H24J C24E H24K 109.5 . .
C23B C24E H24L 109.5 . .
H24J C24E H24L 109.5 . .
H24K C24E H24L 109.5 . .
C23B C25E H25J 109.5 . .
C23B C25E H25K 109.5 . .
H25J C25E H25K 109.5 . .
C23B C25E H25L 109.5 . .
H25J C25E H25L 109.5 . .
H25K C25E H25L 109.5 . .
C23B C26E H26J 109.5 . .
C23B C26E H26K 109.5 . .
H26J C26E H26K 109.5 . .
C23B C26E H26L 109.5 . .
H26J C26E H26L 109.5 . .
H26K C26E H26L 109.5 . .
N3B C27B C21B 111.0(5) . .
N3B C27B H27C 109.4 . .
C21B C27B H27C 109.4 . .
N3B C27B H27D 109.4 . .
C21B C27B H27D 109.4 . .
H27C C27B H27D 108.0 . .
N3B C28B C29B 114.1(6) . .
N3B C28B C28B 109.0(4) . 2_556
C29B C28B C28B 110.2(5) . 2_556
N3B C28B H28B 107.7 . .
C29B C28B H28B 107.7 . .
C28B C28B H28B 107.7 2_556 .
C28B C29B C30B 113.5(8) . .
C28B C29B H29C 108.9 . .
C30B C29B H29C 108.9 . .
C28B C29B H29D 108.9 . .
C30B C29B H29D 108.9 . .
H29C C29B H29D 107.7 . .
C30B C30B C29B 110.7(7) 2_556 .
C30B C30B H30C 109.5 2_556 .
C29B C30B H30C 109.5 . .
C30B C30B H30D 109.5 2_556 .
C29B C30B H30D 109.5 . .
H30C C30B H30D 108.1 . .
O4B N4B O5B 119.90(15) . .
O4B N4B O6B 119.81(15) . .
O5B N4B O6B 119.99(16) . .
O4B N4B O6E 119.71(17) . .
O5B N4B O6E 112.4(7) . .
O6B N4B O6E 23.5(10) . .
O4B N4B O5E 119.47(17) . .
O5B N4B O5E 40.4(11) . .
O6B N4B O5E 109.2(8) . .
O6E N4B O5E 119.46(19) . .
N4B O4B Nd1B 143.2(4) . .
O8B N5B O9B 120.30(14) . .
O8B N5B O9E 148.3(7) . .
O9B N5B O9E 32.4(4) . .
O8B N5B O7E 79.9(5) . .
O9B N5B O7E 150.5(5) . .
O9E N5B O7E 120.09(16) . .
O8B N5B O7B 119.92(14) . .
O9B N5B O7B 119.74(14) . .
O9E N5B O7B 90.0(5) . .
O7E N5B O7B 46.9(5) . .
O8B N5B O8E 42.2(6) . .
O9B N5B O8E 87.2(5) . .
O9E N5B O8E 119.55(17) . .
O7E N5B O8E 119.41(16) . .
O7B N5B O8E 141.1(9) . .
N5B O7B Nd2B 100.7(3) . .
N5B O8B Nd2B 95.4(3) . .
N5B O7E Nd2B 132.7(5) . .
O12 N6 O10 120.6(6) . .
O12 N6 O11 119.3(6) . .
O10 N6 O11 120.1(6) . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C3M O3M H3M 109.5 . .
O3M C3M H3M1 109.5 . .
O3M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
O3M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C4M O4M H4M 109.5 . .
O4M C4M H4M1 109.5 . .
O4M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
O4M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1A O3A 2.426(3) 2_655
Nd1A O3A 2.434(3) .
Nd1A O4A 2.453(4) .
Nd1A O1A 2.457(3) .
Nd1A O2A 2.474(4) .
Nd1A O1WA 2.480(3) .
Nd1A N1A 2.557(4) .
Nd1A N2A 2.594(4) .
Nd1A Nd1A 3.6230(15) 2_655
Nd1A Nd2A 3.6506(8) .
Nd2A O3A 2.440(3) 2_655
Nd2A O3A 2.440(3) .
Nd2A O2A 2.452(4) 2_655
Nd2A O2A 2.452(4) .
Nd2A O1MA 2.493(4) .
Nd2A O1MA 2.493(4) 2_655
Nd2A N3A 2.604(5) 2_655
Nd2A N3A 2.604(5) .
Nd2A Nd1A 3.6506(8) 2_655
O1A C1A 1.375(7) .
O1A Nd1A 2.457(3) 2_655
O2A C22A 1.378(6) .
O3A Nd1A 2.426(3) 2_655
O3A H3AO 1.0000 .
N1A C10A 1.488(7) .
N1A C9A 1.499(7) .
N1A H1A 0.9300 .
N2A C15A 1.492(7) .
N2A C16A 1.493(7) .
N2A H2A 0.9300 .
N3A C27A 1.476(8) .
N3A C28A 1.490(8) .
N3A H3A 0.9300 .
C1A C2A 1.413(6) 2_655
C1A C2A 1.413(6) .
C2A C3A 1.382(7) .
C2A C9A 1.499(7) .
C3A C4A 1.379(7) .
C3A H3A1 0.9500 .
C4A C3A 1.379(7) 2_655
C4A C5A 1.479(11) .
C5A C6A 1.525(2) .
C5A C6A 1.525(2) 2_655
C5A C8A 1.531(2) 2_655
C5A C8A 1.531(2) .
C5A C7A 1.535(2) .
C5A C7A 1.535(2) 2_655
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C15A 1.521(8) .
C10A C11A 1.548(8) .
C10A H10A 1.0000 .
C11A C12A 1.545(9) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.528(11) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.528(9) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.543(8) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A H15A 1.0000 .
C16A C17A 1.497(9) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A C18A 1.371(8) .
C17A C22A 1.414(8) .
C18A C19A 1.372(11) .
C18A H18A 0.9500 .
C19A C20A 1.390(11) .
C19A C23A 1.505(8) .
C20A C21A 1.402(8) .
C20A H20A 0.9500 .
C21A C22A 1.380(8) .
C21A C27A 1.506(9) .
C23A C25A 1.525(2) .
C23A C24Q 1.526(2) .
C23A C24A 1.531(2) .
C23A C26Q 1.531(2) .
C23A C26A 1.532(2) .
C23A C25Q 1.532(2) .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C24Q H24D 0.9800 .
C24Q H24E 0.9800 .
C24Q H24F 0.9800 .
C25Q H25D 0.9800 .
C25Q H25E 0.9800 .
C25Q H25F 0.9800 .
C26Q H26D 0.9800 .
C26Q H26E 0.9800 .
C26Q H26F 0.9800 .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A C29A 1.522(9) .
C28A C28A 1.526(14) 2_655
C28A H28A 1.0000 .
C29A C30A 1.510(11) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C30A 1.523(18) 2_655
C30A H30A 0.9900 .
C30A H30B 0.9900 .
N4A O4A 1.244(3) .
N4A O5A 1.245(3) .
N4A O6A 1.245(3) .
N4A O6Q 1.246(3) .
N4A O5Q 1.247(3) .
O1MA C1MA 1.401(6) .
O1MA H1MA 0.8400 .
C1MA H1M3 0.9800 .
C1MA H1M4 0.9800 .
C1MA H1M5 0.9800 .
Nd1B O4B 2.373(5) .
Nd1B O3B 2.422(4) 2_556
Nd1B O3B 2.450(4) .
Nd1B O1B 2.455(4) .
Nd1B O2B 2.460(4) .
Nd1B O1WB 2.482(5) .
Nd1B N2B 2.552(4) .
Nd1B N1B 2.587(5) .
Nd1B Nd1B 3.6294(10) 2_556
Nd1B Nd2B 3.6342(7) .
Nd2B O7E 2.317(7) .
Nd2B O7E 2.317(7) 2_556
Nd2B O3B 2.426(4) 2_556
Nd2B O3B 2.426(4) .
Nd2B O2B 2.465(4) 2_556
Nd2B O2B 2.465(4) .
Nd2B N3B 2.593(5) .
Nd2B N3B 2.593(5) 2_556
Nd2B O7B 2.823(7) .
Nd2B O7B 2.823(7) 2_556
Nd2B O8B 2.932(7) .
Nd2B O8B 2.932(7) 2_556
O1B C1B 1.394(9) .
O1B Nd1B 2.455(4) 2_556
O2B C22B 1.389(6) .
O3B Nd1B 2.422(4) 2_556
O3B H3BO 1.0000 .
N1B C10B 1.492(7) .
N1B C9B 1.505(8) .
N1B H1B 0.9300 .
N2B C15B 1.473(7) .
N2B C16B 1.478(7) .
N2B H2B 0.9300 .
N3B C28B 1.466(8) .
N3B C27B 1.467(9) .
N3B H3B 0.9300 .
C1B C2B 1.393(8) 2_556
C1B C2B 1.393(8) .
C2B C3B 1.415(9) .
C2B C9B 1.492(11) .
C3B C4B 1.347(10) .
C3B H3B1 0.9500 .
C4B C3B 1.347(10) 2_556
C4B C5B 1.487(13) .
C5B C7B 1.528(2) .
C5B C7B 1.528(2) 2_556
C5B C6B 1.529(2) 2_556
C5B C6B 1.529(2) .
C5B C8B 1.531(2) 2_556
C5B C8B 1.531(2) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C15B 1.521(8) .
C10B C11B 1.551(9) .
C10B H10B 1.0000 .
C11B C12B 1.534(9) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.511(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.526(8) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.530(8) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15B 1.0000 .
C16B C17B 1.506(8) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C18B 1.394(8) .
C17B C22B 1.403(8) .
C18B C19B 1.387(9) .
C18B H18B 0.9500 .
C19B C20B 1.413(11) .
C19B C23B 1.515(8) .
C20B C21B 1.392(9) .
C20B H20B 0.9500 .
C21B C22B 1.394(9) .
C21B C27B 1.510(10) .
C23B C26E 1.529(2) .
C23B C25B 1.529(2) .
C23B C24E 1.529(2) .
C23B C25E 1.530(2) .
C23B C24B 1.530(2) .
C23B C26B 1.531(2) .
C24B H24G 0.9800 .
C24B H24H 0.9800 .
C24B H24I 0.9800 .
C25B H25G 0.9800 .
C25B H25H 0.9800 .
C25B H25I 0.9800 .
C26B H26G 0.9800 .
C26B H26H 0.9800 .
C26B H26I 0.9800 .
C24E H24J 0.9800 .
C24E H24K 0.9800 .
C24E H24L 0.9800 .
C25E H25J 0.9800 .
C25E H25K 0.9800 .
C25E H25L 0.9800 .
C26E H26J 0.9800 .
C26E H26K 0.9800 .
C26E H26L 0.9800 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
C28B C29B 1.526(9) .
C28B C28B 1.572(16) 2_556
C28B H28B 1.0000 .
C29B C30B 1.539(12) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C30B 1.53(2) 2_556
C30B H30C 0.9900 .
C30B H30D 0.9900 .
N4B O4B 1.244(3) .
N4B O5B 1.244(3) .
N4B O6B 1.245(3) .
N4B O6E 1.246(3) .
N4B O5E 1.247(3) .
N5B O8B 1.243(3) .
N5B O9B 1.243(3) .
N5B O9E 1.244(3) .
N5B O7E 1.245(3) .
N5B O7B 1.247(3) .
N5B O8E 1.249(3) .
N6 O12 1.217(7) .
N6 O10 1.246(8) .
N6 O11 1.249(7) .
O2M C2M 1.400(6) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O3M C3M 1.399(6) .
O3M H3M 0.8400 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
O4M C4M 1.400(6) .
O4M H4M 0.8400 .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
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
O3A H3AO O6A 1.00 2.17 2.988(11) 138 .
O3A H3AO O6Q 1.00 1.98 2.820(7) 140 .
O3A H3AO O11 1.00 2.32 3.027(5) 127 2_655
N3A H3A O4M 0.93 2.44 3.313(9) 157 .
O1MA H1MA O11 0.84 1.90 2.727(7) 170 .
O3B H3BO O8E 1.00 2.22 2.928(15) 126 .
O3B H3BO O3M 1.00 2.19 3.035(8) 141 2_556
N2B H2B O5B 0.93 2.33 3.141(12) 145 .
N2B H2B O5E 0.93 2.36 3.135(13) 141 .
N3B H3B O7B 0.93 2.46 3.002(9) 118 2_556
O2M H2M O8E 0.84 2.47 3.149(14) 138 .
O2M H2M O9B 0.84 1.79 2.594(9) 160 .
O2M H2M O9E 0.84 2.35 3.160(13) 162 .
O3M H3M O4B 0.84 2.23 2.901(9) 138 2_556
O3M H3M O6B 0.84 2.21 3.030(12) 164 2_556
O3M H3M O6E 0.84 2.14 2.945(11) 160 2_556
O4M H4M O4A 0.84 2.58 3.340(8) 151 .
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
_geom_torsion_site_symmetry_4
O3A Nd1A Nd2A O3A 98.97(18) . 2_655
O4A Nd1A Nd2A O3A 136.81(17) . 2_655
O1A Nd1A Nd2A O3A 49.62(12) . 2_655
O2A Nd1A Nd2A O3A -131.36(18) . 2_655
O1WA Nd1A Nd2A O3A -58.31(15) . 2_655
N1A Nd1A Nd2A O3A 17.3(13) . 2_655
N2A Nd1A Nd2A O3A -138.32(16) . 2_655
Nd1A Nd1A Nd2A O3A 49.62(12) 2_655 2_655
O3A Nd1A Nd2A O3A -98.97(18) 2_655 .
O4A Nd1A Nd2A O3A 37.84(17) . .
O1A Nd1A Nd2A O3A -49.34(12) . .
O2A Nd1A Nd2A O3A 129.67(18) . .
O1WA Nd1A Nd2A O3A -157.28(15) . .
N1A Nd1A Nd2A O3A -81.6(13) . .
N2A Nd1A Nd2A O3A 122.71(16) . .
Nd1A Nd1A Nd2A O3A -49.34(12) 2_655 .
O3A Nd1A Nd2A O2A -48.94(15) 2_655 2_655
O3A Nd1A Nd2A O2A 50.02(15) . 2_655
O4A Nd1A Nd2A O2A 87.86(15) . 2_655
O1A Nd1A Nd2A O2A 0.68(9) . 2_655
O2A Nd1A Nd2A O2A 179.69(4) . 2_655
O1WA Nd1A Nd2A O2A -107.26(13) . 2_655
N1A Nd1A Nd2A O2A -31.6(13) . 2_655
N2A Nd1A Nd2A O2A 172.73(14) . 2_655
Nd1A Nd1A Nd2A O2A 0.68(9) 2_655 2_655
O3A Nd1A Nd2A O2A 131.36(18) 2_655 .
O3A Nd1A Nd2A O2A -129.67(18) . .
O4A Nd1A Nd2A O2A -91.83(18) . .
O1A Nd1A Nd2A O2A -179.01(13) . .
O1WA Nd1A Nd2A O2A 73.05(16) . .
N1A Nd1A Nd2A O2A 148.7(13) . .
N2A Nd1A Nd2A O2A -6.96(17) . .
Nd1A Nd1A Nd2A O2A -179.01(13) 2_655 .
O3A Nd1A Nd2A O1MA 40.54(16) 2_655 .
O3A Nd1A Nd2A O1MA 139.51(16) . .
O4A Nd1A Nd2A O1MA 177.35(17) . .
O1A Nd1A Nd2A O1MA 90.16(11) . .
O2A Nd1A Nd2A O1MA -90.82(17) . .
O1WA Nd1A Nd2A O1MA -17.78(14) . .
N1A Nd1A Nd2A O1MA 57.9(13) . .
N2A Nd1A Nd2A O1MA -97.78(15) . .
Nd1A Nd1A Nd2A O1MA 90.16(11) 2_655 .
O3A Nd1A Nd2A O1MA -154.57(16) 2_655 2_655
O3A Nd1A Nd2A O1MA -55.61(17) . 2_655
O4A Nd1A Nd2A O1MA -17.77(17) . 2_655
O1A Nd1A Nd2A O1MA -104.95(11) . 2_655
O2A Nd1A Nd2A O1MA 74.06(17) . 2_655
O1WA Nd1A Nd2A O1MA 147.11(14) . 2_655
N1A Nd1A Nd2A O1MA -137.3(13) . 2_655
N2A Nd1A Nd2A O1MA 67.10(15) . 2_655
Nd1A Nd1A Nd2A O1MA -104.95(11) 2_655 2_655
O3A Nd1A Nd2A N3A -97.0(13) 2_655 2_655
O3A Nd1A Nd2A N3A 2.0(13) . 2_655
O4A Nd1A Nd2A N3A 39.9(13) . 2_655
O1A Nd1A Nd2A N3A -47.3(13) . 2_655
O2A Nd1A Nd2A N3A 131.7(13) . 2_655
O1WA Nd1A Nd2A N3A -155.3(13) . 2_655
N1A Nd1A Nd2A N3A -79.6(18) . 2_655
N2A Nd1A Nd2A N3A 124.7(13) . 2_655
Nd1A Nd1A Nd2A N3A -47.3(13) 2_655 2_655
O3A Nd1A Nd2A N3A 126.06(18) 2_655 .
O3A Nd1A Nd2A N3A -134.97(18) . .
O4A Nd1A Nd2A N3A -97.13(17) . .
O1A Nd1A Nd2A N3A 175.69(13) . .
O2A Nd1A Nd2A N3A -5.30(18) . .
O1WA Nd1A Nd2A N3A 67.75(16) . .
N1A Nd1A Nd2A N3A 143.4(13) . .
N2A Nd1A Nd2A N3A -12.26(16) . .
Nd1A Nd1A Nd2A N3A 175.69(13) 2_655 .
O3A Nd1A Nd2A Nd1A -49.62(12) 2_655 2_655
O3A Nd1A Nd2A Nd1A 49.34(12) . 2_655
O4A Nd1A Nd2A Nd1A 87.18(12) . 2_655
O1A Nd1A Nd2A Nd1A 0.0 . 2_655
O2A Nd1A Nd2A Nd1A 179.01(13) . 2_655
O1WA Nd1A Nd2A Nd1A -107.94(10) . 2_655
N1A Nd1A Nd2A Nd1A -32.3(13) . 2_655
N2A Nd1A Nd2A Nd1A 172.05(10) . 2_655
O3A Nd1A O1A C1A -148.51(8) 2_655 .
O3A Nd1A O1A C1A 148.61(8) . .
O4A Nd1A O1A C1A 70.08(9) . .
O2A Nd1A O1A C1A 178.86(15) . .
O1WA Nd1A O1A C1A -77.95(10) . .
N1A Nd1A O1A C1A -2.24(10) . .
N2A Nd1A O1A C1A 10.97(14) . .
Nd1A Nd1A O1A C1A 180.0 2_655 .
Nd2A Nd1A O1A C1A 180.0 . .
O3A Nd1A O1A Nd1A 31.49(8) 2_655 2_655
O3A Nd1A O1A Nd1A -31.39(8) . 2_655
O4A Nd1A O1A Nd1A -109.92(9) . 2_655
O2A Nd1A O1A Nd1A -1.14(15) . 2_655
O1WA Nd1A O1A Nd1A 102.05(10) . 2_655
N1A Nd1A O1A Nd1A 177.76(10) . 2_655
N2A Nd1A O1A Nd1A -169.03(14) . 2_655
Nd2A Nd1A O1A Nd1A 0.0 . 2_655
O3A Nd2A O2A C22A -148.5(4) 2_655 .
O3A Nd2A O2A C22A 148.7(4) . .
O2A Nd2A O2A C22A -179.9(4) 2_655 .
O1MA Nd2A O2A C22A -78.1(4) . .
O1MA Nd2A O2A C22A 72.9(4) 2_655 .
N3A Nd2A O2A C22A 6.9(5) 2_655 .
N3A Nd2A O2A C22A -4.3(4) . .
Nd1A Nd2A O2A C22A 179.8(4) 2_655 .
Nd1A Nd2A O2A C22A -179.4(5) . .
O3A Nd2A O2A Nd1A 30.83(11) 2_655 .
O3A Nd2A O2A Nd1A -31.93(11) . .
O2A Nd2A O2A Nd1A -0.51(7) 2_655 .
O1MA Nd2A O2A Nd1A 101.28(14) . .
O1MA Nd2A O2A Nd1A -107.73(15) 2_655 .
N3A Nd2A O2A Nd1A -173.80(18) 2_655 .
N3A Nd2A O2A Nd1A 175.10(17) . .
Nd1A Nd2A O2A Nd1A -0.87(12) 2_655 .
O3A Nd1A O2A C22A 148.3(4) 2_655 .
O3A Nd1A O2A C22A -148.6(4) . .
O4A Nd1A O2A C22A -77.6(4) . .
O1A Nd1A O2A C22A -179.0(3) . .
O1WA Nd1A O2A C22A 71.4(4) . .
N1A Nd1A O2A C22A 2.7(5) . .
N2A Nd1A O2A C22A -7.1(4) . .
Nd1A Nd1A O2A C22A -179.8(4) 2_655 .
Nd2A Nd1A O2A C22A 179.4(5) . .
O3A Nd1A O2A Nd2A -31.06(12) 2_655 .
O3A Nd1A O2A Nd2A 32.07(11) . .
O4A Nd1A O2A Nd2A 103.05(14) . .
O1A Nd1A O2A Nd2A 1.7(2) . .
O1WA Nd1A O2A Nd2A -107.93(13) . .
N1A Nd1A O2A Nd2A -176.64(15) . .
N2A Nd1A O2A Nd2A 173.58(15) . .
Nd1A Nd1A O2A Nd2A 0.88(12) 2_655 .
O3A Nd1A O3A Nd1A -49.34(14) 2_655 2_655
O4A Nd1A O3A Nd1A 117.88(15) . 2_655
O1A Nd1A O3A Nd1A 31.92(8) . 2_655
O2A Nd1A O3A Nd1A -130.46(14) . 2_655
O1WA Nd1A O3A Nd1A -65.3(2) . 2_655
N1A Nd1A O3A Nd1A 75.9(2) . 2_655
N2A Nd1A O3A Nd1A 176.48(14) . 2_655
Nd2A Nd1A O3A Nd1A -98.12(14) . 2_655
O3A Nd1A O3A Nd2A 48.78(9) 2_655 .
O4A Nd1A O3A Nd2A -144.00(16) . .
O1A Nd1A O3A Nd2A 130.04(12) . .
O2A Nd1A O3A Nd2A -32.34(12) . .
O1WA Nd1A O3A Nd2A 32.8(2) . .
N1A Nd1A O3A Nd2A 174.07(15) . .
N2A Nd1A O3A Nd2A -85.41(18) . .
Nd1A Nd1A O3A Nd2A 98.12(14) 2_655 .
O3A Nd2A O3A Nd1A 48.83(11) 2_655 2_655
O2A Nd2A O3A Nd1A -31.63(12) 2_655 2_655
O2A Nd2A O3A Nd1A 130.01(14) . 2_655
O1MA Nd2A O3A Nd1A 36.7(2) . 2_655
O1MA Nd2A O3A Nd1A -140.08(15) 2_655 2_655
N3A Nd2A O3A Nd1A -82.4(2) 2_655 2_655
N3A Nd2A O3A Nd1A 172.04(16) . 2_655
Nd1A Nd2A O3A Nd1A 97.40(14) . 2_655
O3A Nd2A O3A Nd1A -48.56(10) 2_655 .
O2A Nd2A O3A Nd1A -129.03(14) 2_655 .
O2A Nd2A O3A Nd1A 32.61(12) . .
O1MA Nd2A O3A Nd1A -60.7(2) . .
O1MA Nd2A O3A Nd1A 122.52(15) 2_655 .
N3A Nd2A O3A Nd1A -179.75(16) 2_655 .
N3A Nd2A O3A Nd1A 74.6(2) . .
Nd1A Nd2A O3A Nd1A -97.40(14) 2_655 .
O3A Nd1A N1A C10A -128.1(3) 2_655 .
O3A Nd1A N1A C10A 138.5(3) . .
O4A Nd1A N1A C10A 95.0(3) . .
O1A Nd1A N1A C10A -177.1(3) . .
O2A Nd1A N1A C10A 1.9(4) . .
O1WA Nd1A N1A C10A -68.0(3) . .
N2A Nd1A N1A C10A 12.2(3) . .
Nd1A Nd1A N1A C10A -175.4(3) 2_655 .
Nd2A Nd1A N1A C10A -144.2(12) . .
O3A Nd1A N1A C9A 0.6(4) 2_655 .
O3A Nd1A N1A C9A -92.7(3) . .
O4A Nd1A N1A C9A -136.2(3) . .
O1A Nd1A N1A C9A -48.4(3) . .
O2A Nd1A N1A C9A 130.6(3) . .
O1WA Nd1A N1A C9A 60.7(3) . .
N2A Nd1A N1A C9A 140.9(3) . .
Nd1A Nd1A N1A C9A -46.7(3) 2_655 .
Nd2A Nd1A N1A C9A -15.5(15) . .
O3A Nd1A N2A C15A 152.0(3) 2_655 .
O3A Nd1A N2A C15A -115.2(3) . .
O4A Nd1A N2A C15A -56.3(3) . .
O1A Nd1A N2A C15A 4.9(4) . .
O2A Nd1A N2A C15A -167.9(3) . .
O1WA Nd1A N2A C15A 104.3(3) . .
N1A Nd1A N2A C15A 18.7(3) . .
Nd1A Nd1A N2A C15A -97.1(8) 2_655 .
Nd2A Nd1A N2A C15A -163.1(3) . .
O3A Nd1A N2A C16A -83.7(3) 2_655 .
O3A Nd1A N2A C16A 9.0(4) . .
O4A Nd1A N2A C16A 67.9(3) . .
O1A Nd1A N2A C16A 129.1(3) . .
O2A Nd1A N2A C16A -43.7(3) . .
O1WA Nd1A N2A C16A -131.5(3) . .
N1A Nd1A N2A C16A 142.9(3) . .
Nd1A Nd1A N2A C16A 27.1(10) 2_655 .
Nd2A Nd1A N2A C16A -38.9(3) . .
O3A Nd2A N3A C27A 5.6(5) 2_655 .
O3A Nd2A N3A C27A -87.1(4) . .
O2A Nd2A N3A C27A 130.8(4) 2_655 .
O2A Nd2A N3A C27A -45.2(4) . .
O1MA Nd2A N3A C27A 62.2(4) . .
O1MA Nd2A N3A C27A -134.7(4) 2_655 .
N3A Nd2A N3A C27A 142.4(5) 2_655 .
Nd1A Nd2A N3A C27A 3.8(16) 2_655 .
Nd1A Nd2A N3A C27A -41.5(4) . .
O3A Nd2A N3A C28A -120.1(4) 2_655 .
O3A Nd2A N3A C28A 147.1(4) . .
O2A Nd2A N3A C28A 5.1(5) 2_655 .
O2A Nd2A N3A C28A -170.9(4) . .
O1MA Nd2A N3A C28A -63.5(4) . .
O1MA Nd2A N3A C28A 99.6(4) 2_655 .
N3A Nd2A N3A C28A 16.7(3) 2_655 .
Nd1A Nd2A N3A C28A -121.9(12) 2_655 .
Nd1A Nd2A N3A C28A -167.2(4) . .
Nd1A O1A C1A C2A 30.2(3) 2_655 2_655
Nd1A O1A C1A C2A -149.8(3) . 2_655
Nd1A O1A C1A C2A -149.8(3) 2_655 .
Nd1A O1A C1A C2A 30.2(3) . .
O1A C1A C2A C3A -179.8(4) . .
C2A C1A C2A C3A 0.2(4) 2_655 .
O1A C1A C2A C9A -4.6(6) . .
C2A C1A C2A C9A 175.4(6) 2_655 .
C1A C2A C3A C4A -0.3(8) . .
C9A C2A C3A C4A -175.6(5) . .
C2A C3A C4A C3A 0.2(4) . 2_655
C2A C3A C4A C5A -179.8(4) . .
C3A C4A C5A C6A -118.6(6) 2_655 .
C3A C4A C5A C6A 61.4(6) . .
C3A C4A C5A C6A 61.4(6) 2_655 2_655
C3A C4A C5A C6A -118.6(6) . 2_655
C3A C4A C5A C8A -168.3(7) 2_655 2_655
C3A C4A C5A C8A 11.7(7) . 2_655
C3A C4A C5A C8A 11.7(7) 2_655 .
C3A C4A C5A C8A -168.3(7) . .
C3A C4A C5A C7A 125.9(6) 2_655 .
C3A C4A C5A C7A -54.1(6) . .
C3A C4A C5A C7A -54.1(6) 2_655 2_655
C3A C4A C5A C7A 125.9(6) . 2_655
C10A N1A C9A C2A -142.4(4) . .
Nd1A N1A C9A C2A 88.4(4) . .
C3A C2A C9A N1A 113.9(6) . .
C1A C2A C9A N1A -61.4(6) . .
C9A N1A C10A C15A -164.5(4) . .
Nd1A N1A C10A C15A -40.7(5) . .
C9A N1A C10A C11A 72.6(6) . .
Nd1A N1A C10A C11A -163.5(4) . .
N1A C10A C11A C12A 176.4(5) . .
C15A C10A C11A C12A 55.0(7) . .
C10A C11A C12A C13A -54.6(7) . .
C11A C12A C13A C14A 54.8(8) . .
C12A C13A C14A C15A -55.2(7) . .
C16A N2A C15A C10A -166.0(4) . .
Nd1A N2A C15A C10A -46.9(5) . .
C16A N2A C15A C14A 69.5(6) . .
Nd1A N2A C15A C14A -171.4(4) . .
N1A C10A C15A N2A 57.3(5) . .
C11A C10A C15A N2A 179.9(4) . .
N1A C10A C15A C14A -177.2(5) . .
C11A C10A C15A C14A -54.5(6) . .
C13A C14A C15A N2A 178.2(5) . .
C13A C14A C15A C10A 54.9(7) . .
C15A N2A C16A C17A -150.0(4) . .
Nd1A N2A C16A C17A 86.3(4) . .
N2A C16A C17A C18A 110.0(5) . .
N2A C16A C17A C22A -67.5(6) . .
C22A C17A C18A C19A -2.1(9) . .
C16A C17A C18A C19A -179.7(5) . .
C17A C18A C19A C20A -0.1(9) . .
C17A C18A C19A C23A 177.3(6) . .
C18A C19A C20A C21A 1.6(9) . .
C23A C19A C20A C21A -175.8(6) . .
C19A C20A C21A C22A -0.8(9) . .
C19A C20A C21A C27A -179.5(6) . .
Nd2A O2A C22A C21A 29.9(7) . .
Nd1A O2A C22A C21A -149.2(4) . .
Nd2A O2A C22A C17A -149.9(4) . .
Nd1A O2A C22A C17A 30.9(7) . .
C20A C21A C22A O2A 178.7(5) . .
C27A C21A C22A O2A -2.6(8) . .
C20A C21A C22A C17A -1.5(8) . .
C27A C21A C22A C17A 177.2(5) . .
C18A C17A C22A O2A -177.3(5) . .
C16A C17A C22A O2A 0.2(7) . .
C18A C17A C22A C21A 2.9(8) . .
C16A C17A C22A C21A -179.6(5) . .
C18A C19A C23A C25A -125.1(8) . .
C20A C19A C23A C25A 52.2(9) . .
C18A C19A C23A C24Q 66.7(9) . .
C20A C19A C23A C24Q -116.1(8) . .
C18A C19A C23A C24A 114.3(8) . .
C20A C19A C23A C24A -68.5(8) . .
C18A C19A C23A C26Q -54.7(9) . .
C20A C19A C23A C26Q 122.6(8) . .
C18A C19A C23A C26A -1.9(9) . .
C20A C19A C23A C26A 175.4(8) . .
C18A C19A C23A C25Q -171.5(8) . .
C20A C19A C23A C25Q 5.7(9) . .
C28A N3A C27A C21A -150.4(5) . .
Nd2A N3A C27A C21A 85.5(5) . .
C22A C21A C27A N3A -63.7(7) . .
C20A C21A C27A N3A 115.0(6) . .
C27A N3A C28A C29A 69.1(8) . .
Nd2A N3A C28A C29A -170.9(5) . .
C27A N3A C28A C28A -167.7(6) . 2_655
Nd2A N3A C28A C28A -47.7(7) . 2_655
N3A C28A C29A C30A 174.1(7) . .
C28A C28A C29A C30A 52.5(11) 2_655 .
C28A C29A C30A C30A -56.3(13) . 2_655
O5A N4A O4A Nd1A -149.9(7) . .
O6A N4A O4A Nd1A 25.2(14) . .
O6Q N4A O4A Nd1A -5.3(14) . .
O5Q N4A O4A Nd1A 165.0(11) . .
O3A Nd1A O4A N4A 24.8(8) 2_655 .
O3A Nd1A O4A N4A 8.7(7) . .
O1A Nd1A O4A N4A 85.0(7) . .
O2A Nd1A O4A N4A -60.2(7) . .
O1WA Nd1A O4A N4A -167.1(6) . .
N1A Nd1A O4A N4A 160.3(7) . .
N2A Nd1A O4A N4A -129.9(7) . .
Nd1A Nd1A O4A N4A 45.1(7) 2_655 .
Nd2A Nd1A O4A N4A -16.0(7) . .
O3A Nd2A O1MA C1MA -76.6(7) 2_655 .
O3A Nd2A O1MA C1MA -65.7(7) . .
O2A Nd2A O1MA C1MA -1.7(7) 2_655 .
O2A Nd2A O1MA C1MA -146.8(7) . .
O1MA Nd2A O1MA C1MA 108.0(7) 2_655 .
N3A Nd2A O1MA C1MA 73.5(7) 2_655 .
N3A Nd2A O1MA C1MA 142.3(7) . .
Nd1A Nd2A O1MA C1MA -42.2(7) 2_655 .
Nd1A Nd2A O1MA C1MA -102.9(7) . .
O4B Nd1B O1B C1B -78.44(17) . .
O3B Nd1B O1B C1B 148.25(9) 2_556 .
O3B Nd1B O1B C1B -148.58(9) . .
O2B Nd1B O1B C1B -178.06(16) . .
O1WB Nd1B O1B C1B 73.13(11) . .
N2B Nd1B O1B C1B 7.52(16) . .
N1B Nd1B O1B C1B -3.86(13) . .
Nd1B Nd1B O1B C1B 180.0 2_556 .
Nd2B Nd1B O1B C1B 180.0 . .
O4B Nd1B O1B Nd1B 101.56(17) . 2_556
O3B Nd1B O1B Nd1B -31.75(9) 2_556 2_556
O3B Nd1B O1B Nd1B 31.42(9) . 2_556
O2B Nd1B O1B Nd1B 1.94(16) . 2_556
O1WB Nd1B O1B Nd1B -106.87(11) . 2_556
N2B Nd1B O1B Nd1B -172.48(16) . 2_556
N1B Nd1B O1B Nd1B 176.14(13) . 2_556
Nd2B Nd1B O1B Nd1B 0.0 . 2_556
O4B Nd1B O2B C22B 81.9(4) . .
O3B Nd1B O2B C22B -141.3(4) 2_556 .
O3B Nd1B O2B C22B 155.5(4) . .
O1B Nd1B O2B C22B -175.0(3) . .
O1WB Nd1B O2B C22B -73.7(4) . .
N2B Nd1B O2B C22B 1.4(4) . .
N1B Nd1B O2B C22B 13.7(5) . .
Nd1B Nd1B O2B C22B -173.6(4) 2_556 .
Nd2B Nd1B O2B C22B -172.2(5) . .
O4B Nd1B O2B Nd2B -105.97(18) . .
O3B Nd1B O2B Nd2B 30.91(12) 2_556 .
O3B Nd1B O2B Nd2B -32.34(12) . .
O1B Nd1B O2B Nd2B -2.8(2) . .
O1WB Nd1B O2B Nd2B 98.52(14) . .
N2B Nd1B O2B Nd2B 173.54(16) . .
N1B Nd1B O2B Nd2B -174.10(19) . .
Nd1B Nd1B O2B Nd2B -1.46(12) 2_556 .
O7E Nd2B O2B C22B -77.6(5) . .
O7E Nd2B O2B C22B 57.3(4) 2_556 .
O3B Nd2B O2B C22B 141.4(4) 2_556 .
O3B Nd2B O2B C22B -155.1(4) . .
O2B Nd2B O2B C22B 173.2(4) 2_556 .
N3B Nd2B O2B C22B -10.0(4) . .
N3B Nd2B O2B C22B -2.0(5) 2_556 .
O7B Nd2B O2B C22B -93.2(5) . .
O7B Nd2B O2B C22B 61.2(5) 2_556 .
O8B Nd2B O2B C22B -89.4(5) . .
O8B Nd2B O2B C22B 84.5(5) 2_556 .
O7E Nd2B O2B Nd1B 110.1(2) . .
O7E Nd2B O2B Nd1B -115.00(19) 2_556 .
O3B Nd2B O2B Nd1B -30.87(12) 2_556 .
O3B Nd2B O2B Nd1B 32.64(12) . .
O2B Nd2B O2B Nd1B 0.86(7) 2_556 .
N3B Nd2B O2B Nd1B 177.66(17) . .
N3B Nd2B O2B Nd1B -174.27(18) 2_556 .
O7B Nd2B O2B Nd1B 94.5(3) . .
O7B Nd2B O2B Nd1B -111.1(2) 2_556 .
O8B Nd2B O2B Nd1B 98.3(3) . .
O8B Nd2B O2B Nd1B -87.8(2) 2_556 .
O7E Nd2B O3B Nd1B 119.0(2) . 2_556
O7E Nd2B O3B Nd1B -68.8(4) 2_556 2_556
O3B Nd2B O3B Nd1B -49.04(12) 2_556 2_556
O2B Nd2B O3B Nd1B 31.55(12) 2_556 2_556
O2B Nd2B O3B Nd1B -130.09(15) . 2_556
N3B Nd2B O3B Nd1B 179.81(16) . 2_556
N3B Nd2B O3B Nd1B 75.7(3) 2_556 2_556
O7B Nd2B O3B Nd1B 101.17(17) . 2_556
O7B Nd2B O3B Nd1B -86.51(18) 2_556 2_556
O8B Nd2B O3B Nd1B 146.62(18) . 2_556
O8B Nd2B O3B Nd1B -32.4(2) 2_556 2_556
O7E Nd2B O3B Nd1B -143.8(3) . .
O7E Nd2B O3B Nd1B 28.4(4) 2_556 .
O3B Nd2B O3B Nd1B 48.17(11) 2_556 .
O2B Nd2B O3B Nd1B 128.76(15) 2_556 .
O2B Nd2B O3B Nd1B -32.87(12) . .
N3B Nd2B O3B Nd1B -83.0(2) . .
N3B Nd2B O3B Nd1B 173.0(2) 2_556 .
O7B Nd2B O3B Nd1B -161.62(18) . .
O7B Nd2B O3B Nd1B 10.7(2) 2_556 .
O8B Nd2B O3B Nd1B -116.17(17) . .
O8B Nd2B O3B Nd1B 64.8(2) 2_556 .
O4B Nd1B O3B Nd1B -136.7(2) . 2_556
O3B Nd1B O3B Nd1B 49.45(16) 2_556 2_556
O1B Nd1B O3B Nd1B -31.97(9) . 2_556
O2B Nd1B O3B Nd1B 130.93(15) . 2_556
O1WB Nd1B O3B Nd1B 32.3(2) . 2_556
N2B Nd1B O3B Nd1B 171.29(16) . 2_556
N1B Nd1B O3B Nd1B -82.7(2) . 2_556
Nd2B Nd1B O3B Nd1B 97.92(15) . 2_556
O4B Nd1B O3B Nd2B 125.4(2) . .
O3B Nd1B O3B Nd2B -48.47(11) 2_556 .
O1B Nd1B O3B Nd2B -129.89(13) . .
O2B Nd1B O3B Nd2B 33.00(13) . .
O1WB Nd1B O3B Nd2B -65.6(2) . .
N2B Nd1B O3B Nd2B 73.4(2) . .
N1B Nd1B O3B Nd2B 179.39(17) . .
Nd1B Nd1B O3B Nd2B -97.92(15) 2_556 .
O4B Nd1B N1B C10B -66.4(4) . .
O3B Nd1B N1B C10B 146.2(3) 2_556 .
O3B Nd1B N1B C10B -119.0(4) . .
O1B Nd1B N1B C10B -169.6(4) . .
O2B Nd1B N1B C10B 5.2(5) . .
O1WB Nd1B N1B C10B 104.3(4) . .
N2B Nd1B N1B C10B 18.2(4) . .
Nd1B Nd1B N1B C10B -166.7(3) 2_556 .
Nd2B Nd1B N1B C10B -113.9(14) . .
O4B Nd1B N1B C9B 58.0(4) . .
O3B Nd1B N1B C9B -89.4(5) 2_556 .
O3B Nd1B N1B C9B 5.4(5) . .
O1B Nd1B N1B C9B -45.3(4) . .
O2B Nd1B N1B C9B 129.6(4) . .
O1WB Nd1B N1B C9B -131.4(5) . .
N2B Nd1B N1B C9B 142.6(5) . .
Nd1B Nd1B N1B C9B -42.3(5) 2_556 .
Nd2B Nd1B N1B C9B 10.5(18) . .
O4B Nd1B N2B C15B 94.1(4) . .
O3B Nd1B N2B C15B -123.2(3) 2_556 .
O3B Nd1B N2B C15B 144.2(3) . .
O1B Nd1B N2B C15B 1.3(4) . .
O2B Nd1B N2B C15B -175.4(4) . .
O1WB Nd1B N2B C15B -65.0(4) . .
N1B Nd1B N2B C15B 13.3(3) . .
Nd1B Nd1B N2B C15B -118.3(10) 2_556 .
Nd2B Nd1B N2B C15B -170.5(3) . .
O4B Nd1B N2B C16B -139.5(4) . .
O3B Nd1B N2B C16B 3.2(4) 2_556 .
O3B Nd1B N2B C16B -89.4(4) . .
O1B Nd1B N2B C16B 127.7(3) . .
O2B Nd1B N2B C16B -49.0(3) . .
O1WB Nd1B N2B C16B 61.4(3) . .
N1B Nd1B N2B C16B 139.6(4) . .
Nd1B Nd1B N2B C16B 8.1(13) 2_556 .
Nd2B Nd1B N2B C16B -44.1(3) . .
O7E Nd2B N3B C28B -55.8(4) . .
O7E Nd2B N3B C28B 98.0(5) 2_556 .
O3B Nd2B N3B C28B 145.7(4) 2_556 .
O3B Nd2B N3B C28B -119.9(4) . .
O2B Nd2B N3B C28B 7.1(5) 2_556 .
O2B Nd2B N3B C28B -170.0(4) . .
N3B Nd2B N3B C28B 15.6(3) 2_556 .
O7B Nd2B N3B C28B -48.3(4) . .
O7B Nd2B N3B C28B 118.9(5) 2_556 .
O8B Nd2B N3B C28B -89.7(4) . .
O8B Nd2B N3B C28B 87.0(5) 2_556 .
O7E Nd2B N3B C27B 72.1(4) . .
O7E Nd2B N3B C27B -134.1(5) 2_556 .
O3B Nd2B N3B C27B -86.4(4) 2_556 .
O3B Nd2B N3B C27B 8.0(5) . .
O2B Nd2B N3B C27B 135.0(4) 2_556 .
O2B Nd2B N3B C27B -42.1(4) . .
N3B Nd2B N3B C27B 143.5(5) 2_556 .
O7B Nd2B N3B C27B 79.7(4) . .
O7B Nd2B N3B C27B -113.2(4) 2_556 .
O8B Nd2B N3B C27B 38.2(4) . .
O8B Nd2B N3B C27B -145.1(4) 2_556 .
Nd1B O1B C1B C2B -150.0(4) . 2_556
Nd1B O1B C1B C2B 30.0(4) 2_556 2_556
Nd1B O1B C1B C2B 30.0(4) . .
Nd1B O1B C1B C2B -150.0(4) 2_556 .
C2B C1B C2B C3B 1.8(5) 2_556 .
O1B C1B C2B C3B -178.2(5) . .
C2B C1B C2B C9B 176.9(8) 2_556 .
O1B C1B C2B C9B -3.1(8) . .
C1B C2B C3B C4B -3.9(11) . .
C9B C2B C3B C4B -179.2(6) . .
C2B C3B C4B C3B 2.0(6) . 2_556
C2B C3B C4B C5B -178.0(6) . .
C3B C4B C5B C7B -101.6(8) . .
C3B C4B C5B C7B 78.4(8) 2_556 .
C3B C4B C5B C7B 78.4(8) . 2_556
C3B C4B C5B C7B -101.6(8) 2_556 2_556
C3B C4B C5B C6B -49.9(9) . 2_556
C3B C4B C5B C6B 130.1(9) 2_556 2_556
C3B C4B C5B C6B 130.1(9) . .
C3B C4B C5B C6B -49.9(9) 2_556 .
C3B C4B C5B C8B -164.9(8) . 2_556
C3B C4B C5B C8B 15.1(8) 2_556 2_556
C3B C4B C5B C8B 15.1(8) . .
C3B C4B C5B C8B -164.9(8) 2_556 .
C1B C2B C9B N1B -62.6(9) . .
C3B C2B C9B N1B 112.4(8) . .
C10B N1B C9B C2B -150.3(5) . .
Nd1B N1B C9B C2B 85.2(6) . .
C9B N1B C10B C15B -166.0(5) . .
Nd1B N1B C10B C15B -46.3(5) . .
C9B N1B C10B C11B 71.6(7) . .
Nd1B N1B C10B C11B -168.7(4) . .
N1B C10B C11B C12B 174.5(5) . .
C15B C10B C11B C12B 53.5(7) . .
C10B C11B C12B C13B -54.9(8) . .
C11B C12B C13B C14B 56.2(8) . .
C12B C13B C14B C15B -57.9(7) . .
C16B N2B C15B C10B -164.0(5) . .
Nd1B N2B C15B C10B -42.2(5) . .
C16B N2B C15B C14B 72.4(6) . .
Nd1B N2B C15B C14B -165.8(4) . .
N1B C10B C15B N2B 57.6(6) . .
C11B C10B C15B N2B -179.3(5) . .
N1B C10B C15B C14B -177.3(5) . .
C11B C10B C15B C14B -54.2(7) . .
C13B C14B C15B N2B -179.9(5) . .
C13B C14B C15B C10B 57.4(6) . .
C15B N2B C16B C17B -143.7(5) . .
Nd1B N2B C16B C17B 88.4(4) . .
N2B C16B C17B C18B 116.0(6) . .
N2B C16B C17B C22B -63.2(7) . .
C22B C17B C18B C19B -0.2(9) . .
C16B C17B C18B C19B -179.4(6) . .
C17B C18B C19B C20B -0.6(10) . .
C17B C18B C19B C23B -178.2(6) . .
C18B C19B C20B C21B 1.2(11) . .
C23B C19B C20B C21B 178.7(7) . .
C19B C20B C21B C22B -0.9(12) . .
C19B C20B C21B C27B -178.6(7) . .
Nd1B O2B C22B C21B -156.4(4) . .
Nd2B O2B C22B C21B 34.1(7) . .
Nd1B O2B C22B C17B 24.1(7) . .
Nd2B O2B C22B C17B -145.5(4) . .
C20B C21B C22B O2B -179.5(6) . .
C27B C21B C22B O2B -1.9(9) . .
C20B C21B C22B C17B 0.1(9) . .
C27B C21B C22B C17B 177.6(6) . .
C18B C17B C22B O2B -180.0(5) . .
C16B C17B C22B O2B -0.8(8) . .
C18B C17B C22B C21B 0.5(8) . .
C16B C17B C22B C21B 179.6(5) . .
C18B C19B C23B C26E -14.0(15) . .
C20B C19B C23B C26E 168.6(14) . .
C18B C19B C23B C25B 65.0(10) . .
C20B C19B C23B C25B -112.4(9) . .
C18B C19B C23B C24E -140.4(11) . .
C20B C19B C23B C24E 42.2(13) . .
C18B C19B C23B C25E 103.6(13) . .
C20B C19B C23B C25E -73.8(13) . .
C18B C19B C23B C24B -173.1(8) . .
C20B C19B C23B C24B 9.6(11) . .
C18B C19B C23B C26B -52.2(10) . .
C20B C19B C23B C26B 130.4(9) . .
C28B N3B C27B C21B -146.9(5) . .
Nd2B N3B C27B C21B 83.7(5) . .
C20B C21B C27B N3B 113.2(7) . .
C22B C21B C27B N3B -64.4(8) . .
C27B N3B C28B C29B 69.2(7) . .
Nd2B N3B C28B C29B -165.8(5) . .
C27B N3B C28B C28B -167.1(5) . 2_556
Nd2B N3B C28B C28B -42.1(7) . 2_556
N3B C28B C29B C30B 178.0(7) . .
C28B C28B C29B C30B 54.9(9) 2_556 .
C28B C29B C30B C30B -55.8(12) . 2_556
O5B N4B O4B Nd1B -6.4(15) . .
O6B N4B O4B Nd1B 167.4(12) . .
O6E N4B O4B Nd1B 140.2(12) . .
O5E N4B O4B Nd1B -53.2(17) . .
O3B Nd1B O4B N4B -103.0(8) 2_556 .
O3B Nd1B O4B N4B -110.5(9) . .
O1B Nd1B O4B N4B 178.5(9) . .
O2B Nd1B O4B N4B -36.1(9) . .
O1WB Nd1B O4B N4B 86.7(10) . .
N2B Nd1B O4B N4B 38.3(9) . .
N1B Nd1B O4B N4B 106.1(9) . .
Nd1B Nd1B O4B N4B -138.5(8) 2_556 .
Nd2B Nd1B O4B N4B -77.3(9) . .
O8B N5B O7B Nd2B 2.1(10) . .
O9B N5B O7B Nd2B -175.6(5) . .
O9E N5B O7B Nd2B 171.0(7) . .
O7E N5B O7B Nd2B 37.6(5) . .
O8E N5B O7B Nd2B -47.4(12) . .
O7E Nd2B O7B N5B -46.6(4) . .
O7E Nd2B O7B N5B -124.1(6) 2_556 .
O3B Nd2B O7B N5B 99.1(6) 2_556 .
O3B Nd2B O7B N5B 65.7(6) . .
O2B Nd2B O7B N5B 145.3(7) 2_556 .
O2B Nd2B O7B N5B 4.1(7) . .
N3B Nd2B O7B N5B -69.3(6) . .
N3B Nd2B O7B N5B -132.2(7) 2_556 .
O7B Nd2B O7B N5B -99.3(6) 2_556 .
O8B Nd2B O7B N5B -1.1(5) . .
O8B Nd2B O7B N5B -172.8(5) 2_556 .
O9B N5B O8B Nd2B 175.6(6) . .
O9E N5B O8B Nd2B -160.4(12) . .
O7E N5B O8B Nd2B -27.5(5) . .
O7B N5B O8B Nd2B -2.0(9) . .
O8E N5B O8B Nd2B 132.5(14) . .
O7E Nd2B O8B N5B 26.8(5) . .
O7E Nd2B O8B N5B 120.5(6) 2_556 .
O3B Nd2B O8B N5B -111.5(6) 2_556 .
O3B Nd2B O8B N5B -95.2(6) . .
O2B Nd2B O8B N5B -30.6(7) 2_556 .
O2B Nd2B O8B N5B -174.3(7) . .
N3B Nd2B O8B N5B 108.7(6) . .
N3B Nd2B O8B N5B 45.7(7) 2_556 .
O7B Nd2B O8B N5B 1.1(5) . .
O7B Nd2B O8B N5B 146.7(5) 2_556 .
O8B Nd2B O8B N5B 76.9(6) 2_556 .
O8B N5B O7E Nd2B 52.3(9) . .
O9B N5B O7E Nd2B -171.2(8) . .
O9E N5B O7E Nd2B -154.1(9) . .
O7B N5B O7E Nd2B -97.0(10) . .
O8E N5B O7E Nd2B 37.1(14) . .
O7E Nd2B O7E N5B -161.1(9) 2_556 .
O3B Nd2B O7E N5B 29.7(11) 2_556 .
O3B Nd2B O7E N5B 12.3(8) . .
O2B Nd2B O7E N5B 87.7(8) 2_556 .
O2B Nd2B O7E N5B -59.1(8) . .
N3B Nd2B O7E N5B -126.9(9) . .
N3B Nd2B O7E N5B 162.9(9) 2_556 .
O7B Nd2B O7E N5B 76.7(9) . .
O7B Nd2B O7E N5B -134.7(7) 2_556 .
O8B Nd2B O7E N5B -37.5(6) . .
O8B Nd2B O7E N5B 150.4(6) 2_556 .
