#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:23:33 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/67/7046716.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_7046716
loop_
_publ_author_name
'Beament, James'
'Kociok-Köhn, Gabriele'
'Jones, Matthew D.'
'Buchard, Antoine'
_publ_section_title
;
 Bipyrrolidine salan alkoxide complexes of lanthanides: synthesis,
 characterisation, activity in the polymerisation of lactide and
 mechanistic investigation by DOSY NMR.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9164
_journal_page_last               9172
_journal_paper_doi               10.1039/c8dt02108b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C110 H162 N4 Nd2 O6'
_chemical_formula_weight         1924.90
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-18 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.970(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3846(5)
_cell_length_b                   24.2686(6)
_cell_length_c                   10.9610(3)
_cell_measurement_reflns_used    9312
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.0590
_cell_measurement_theta_min      2.9150
_cell_volume                     5118.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_min         2.931
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.054
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10771
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0472
_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)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8089
_reflns_number_total             10771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02108b2.cif
_cod_data_source_block           NdtBu2OiPr
_cod_depositor_comments
'Adding full bibliography for 7046715--7046721.cif.'
_cod_database_code               7046716
_shelx_shelxl_version_number     2014/7
_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.
;
_twin_special_details
;
Component 2 rotated by -179.6594° 
 around [-0.21 -0.00 0.98] (reciprocal) or [0.00 -0.00 1.00] (direct)
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.40122(2) 0.48683(2) 0.95606(3) 0.02015(9) Uani 1 1 d . . . . .
O3 O 0.4865(2) 0.51833(18) 1.1094(3) 0.0264(9) Uani 1 1 d . . . . .
O1 O 0.3116(2) 0.52145(18) 1.0466(4) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.3807(2) 0.40057(16) 0.9929(4) 0.0277(9) Uani 1 1 d . . . . .
C12 C 0.3042(3) 0.4874(3) 0.6557(5) 0.0275(12) Uani 1 1 d . . . . .
H18 H 0.2587 0.4755 0.6107 0.033 Uiso 1 1 calc R U . . .
N2 N 0.3258(2) 0.4439(2) 0.7472(4) 0.0251(10) Uani 1 1 d . . . . .
C11 C 0.4007(3) 0.5895(3) 0.7353(6) 0.0318(13) Uani 1 1 d . . . . .
H12A H 0.4342 0.5618 0.7119 0.038 Uiso 1 1 calc R U . . .
H12B H 0.4268 0.6185 0.7848 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1914(3) 0.5420(3) 1.0706(6) 0.0287(13) Uani 1 1 d . . . . .
C20 C 0.2962(3) 0.2665(2) 0.9822(6) 0.0268(12) Uani 1 1 d . . . . .
H23 H 0.3022 0.2310 1.0187 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1127(3) 0.2486(3) 0.8794(6) 0.0388(16) Uani 1 1 d . . . . .
H32A H 0.1007 0.2829 0.8348 0.058 Uiso 1 1 calc R U . . .
H32B H 0.1126 0.2548 0.9677 0.058 Uiso 1 1 calc R U . . .
H32C H 0.0786 0.2201 0.8515 0.058 Uiso 1 1 calc R U . . .
N1 N 0.3491(2) 0.5629(2) 0.8076(5) 0.0251(10) Uani 1 1 d . . . . .
C8 C 0.2920(3) 0.5443(3) 0.7128(5) 0.0288(13) Uani 1 1 d . . . . .
H5AA H 0.2477 0.5429 0.7509 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1117(4) 0.4916(3) 1.2007(7) 0.0438(17) Uani 1 1 d . . . . .
H42A H 0.0779 0.4913 1.1267 0.066 Uiso 1 1 calc R U . . .
H42B H 0.1027 0.5232 1.2522 0.066 Uiso 1 1 calc R U . . .
H42C H 0.1076 0.4574 1.2469 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3580(3) 0.4832(3) 0.5643(5) 0.0332(14) Uani 1 1 d . . . . .
H4AA H 0.3399 0.4995 0.4839 0.040 Uiso 1 1 calc R U . . .
H4AB H 0.4017 0.5022 0.5963 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2547(3) 0.5520(2) 1.0203(5) 0.0231(12) Uani 1 1 d . . . . .
C39 C 0.4829(3) 0.5438(3) 1.2256(6) 0.0342(14) Uani 1 1 d . . . . .
H37 H 0.5312 0.5479 1.2685 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1993(3) 0.6294(3) 0.9046(7) 0.0338(14) Uani 1 1 d . . . . .
H1AA H 0.2030 0.6592 0.8496 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1845(3) 0.4960(3) 1.1642(6) 0.0334(14) Uani 1 1 d . . . . .
C4 C 0.1368(3) 0.6205(3) 0.9506(7) 0.0368(15) Uani 1 1 d . . . . .
C41 C 0.4411(5) 0.5086(4) 1.3053(7) 0.058(2) Uani 1 1 d . . . . .
H36A H 0.4610 0.4715 1.3129 0.087 Uiso 1 1 calc R U . . .
H36B H 0.3928 0.5065 1.2672 0.087 Uiso 1 1 calc R U . . .
H36C H 0.4427 0.5253 1.3870 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3359(3) 0.3599(2) 0.9636(5) 0.0254(12) Uani 1 1 d . . . . .
C21 C 0.3454(3) 0.3069(3) 1.0193(5) 0.0268(13) Uani 1 1 d . . . . .
C9 C 0.2863(4) 0.5908(3) 0.6149(6) 0.0367(15) Uani 1 1 d . . . . .
H10A H 0.2705 0.5757 0.5323 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2530 0.6194 0.6347 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2312(3) 0.3272(3) 0.8421(5) 0.0257(12) Uani 1 1 d . . . . .
H21 H 0.1926 0.3343 0.7822 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1351(3) 0.5772(3) 1.0320(6) 0.0325(14) Uani 1 1 d . . . . .
H5 H 0.0926 0.5706 1.0645 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2673(3) 0.4248(2) 0.8128(6) 0.0260(12) Uani 1 1 d . . . . .
H19A H 0.2247 0.4230 0.7533 0.031 Uiso 1 1 calc R U . . .
H19B H 0.2593 0.4525 0.8759 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2785(3) 0.3690(3) 0.8750(5) 0.0264(12) Uani 1 1 d . . . . .
C1 C 0.3237(3) 0.6077(2) 0.8853(6) 0.0269(12) Uani 1 1 d . . . . .
H8A H 0.3602 0.6152 0.9546 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3174 0.6417 0.8352 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2389(3) 0.2750(2) 0.8947(5) 0.0256(13) Uani 1 1 d . . . . .
C2 C 0.2572(3) 0.5958(2) 0.9366(6) 0.0263(12) Uani 1 1 d . . . . .
C15 C 0.3489(3) 0.3973(3) 0.6729(6) 0.0318(14) Uani 1 1 d . . . . .
H15A H 0.3108 0.3703 0.6544 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3892 0.3782 0.7186 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3691(4) 0.4224(3) 0.5534(6) 0.0352(15) Uani 1 1 d . . . . .
H16A H 0.4183 0.4143 0.5446 0.042 Uiso 1 1 calc R U . . .
H16B H 0.3395 0.4073 0.4811 0.042 Uiso 1 1 calc R U . . .
C35 C 0.4076(3) 0.2955(3) 1.1170(6) 0.0343(14) Uani 1 1 d . . . . .
C23 C 0.0729(3) 0.6578(3) 0.9192(8) 0.0453(18) Uani 1 1 d . . . . .
C31 C 0.1851(3) 0.2299(3) 0.8548(6) 0.0307(14) Uani 1 1 d . . . . .
C36 C 0.4068(4) 0.2360(3) 1.1649(7) 0.0484(18) Uani 1 1 d . . . . .
H28A H 0.4100 0.2103 1.0969 0.073 Uiso 1 1 calc R U . . .
H28B H 0.3635 0.2294 1.2003 0.073 Uiso 1 1 calc R U . . .
H28C H 0.4465 0.2304 1.2282 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2020(3) 0.1748(3) 0.9225(7) 0.0376(15) Uani 1 1 d . . . . .
H33A H 0.1655 0.1478 0.8964 0.056 Uiso 1 1 calc R U . . .
H33B H 0.2045 0.1806 1.0113 0.056 Uiso 1 1 calc R U . . .
H33C H 0.2468 0.1608 0.9026 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4050(4) 0.3337(3) 1.2284(6) 0.0444(17) Uani 1 1 d . . . . .
H29A H 0.3644 0.3243 1.2698 0.067 Uiso 1 1 calc R U . . .
H29B H 0.4013 0.3721 1.2006 0.067 Uiso 1 1 calc R U . . .
H29C H 0.4474 0.3290 1.2858 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4754(3) 0.3039(3) 1.0599(7) 0.0433(18) Uani 1 1 d . . . . .
H30A H 0.4765 0.3413 1.0265 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4778 0.2771 0.9937 0.065 Uiso 1 1 calc R U . . .
H30C H 0.5152 0.2987 1.1231 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1842(4) 0.2195(3) 0.7157(6) 0.0464(19) Uani 1 1 d . . . . .
H34A H 0.1748 0.2541 0.6709 0.070 Uiso 1 1 calc R U . . .
H34B H 0.1478 0.1927 0.6883 0.070 Uiso 1 1 calc R U . . .
H34C H 0.2294 0.2050 0.6995 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3595(4) 0.6149(3) 0.6190(7) 0.0457(18) Uani 1 1 d . . . . .
H3AA H 0.3584 0.6556 0.6252 0.055 Uiso 1 1 calc R U . . .
H3AB H 0.3807 0.6046 0.5445 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2028(4) 0.4394(3) 1.1123(7) 0.0430(17) Uani 1 1 d . . . . .
H43A H 0.2512 0.4397 1.0951 0.064 Uiso 1 1 calc R U . . .
H43B H 0.1722 0.4321 1.0361 0.064 Uiso 1 1 calc R U . . .
H43C H 0.1966 0.4106 1.1726 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2352(4) 0.5081(3) 1.2804(6) 0.0437(17) Uani 1 1 d . . . . .
H44A H 0.2217 0.5425 1.3179 0.066 Uiso 1 1 calc R U . . .
H44B H 0.2825 0.5117 1.2580 0.066 Uiso 1 1 calc R U . . .
H44C H 0.2338 0.4778 1.3390 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4498(4) 0.6008(3) 1.2097(7) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.4037 0.5976 1.1624 0.083 Uiso 1 1 calc R U . . .
H39B H 0.4791 0.6248 1.1658 0.083 Uiso 1 1 calc R U . . .
H39C H 0.4453 0.6166 1.2907 0.083 Uiso 1 1 calc R U . . .
C25 C 0.0816(4) 0.6953(3) 0.8060(8) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.0886 0.6722 0.7352 0.086 Uiso 1 1 calc R U . . .
H46B H 0.1220 0.7195 0.8257 0.086 Uiso 1 1 calc R U . . .
H46C H 0.0397 0.7178 0.7862 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7423(6) 0.2803(3) 0.5558(10) 0.072(3) Uani 1 1 d . . . . .
H54 H 0.7574 0.2694 0.4801 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0643(5) 0.6939(4) 1.0298(9) 0.066(3) Uani 1 1 d . . . . .
H47A H 0.1074 0.7143 1.0541 0.100 Uiso 1 1 calc R U . . .
H47B H 0.0537 0.6707 1.0983 0.100 Uiso 1 1 calc R U . . .
H47C H 0.0261 0.7199 1.0084 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0076(4) 0.6218(4) 0.8849(11) 0.074(3) Uani 1 1 d . . . . .
H48A H -0.0045 0.6031 0.9585 0.111 Uiso 1 1 calc R U . . .
H48B H 0.0172 0.5944 0.8236 0.111 Uiso 1 1 calc R U . . .
H48C H -0.0312 0.6452 0.8507 0.111 Uiso 1 1 calc R U . . .
C47 C 0.7605(6) 0.3287(4) 0.7476(10) 0.072(3) Uani 1 1 d . . . . .
H50 H 0.7893 0.3509 0.8042 0.087 Uiso 1 1 calc R U . . .
C46 C 0.6970(7) 0.3097(5) 0.7778(12) 0.093(4) Uani 1 1 d . . . . .
H51 H 0.6814 0.3208 0.8529 0.112 Uiso 1 1 calc R U . . .
C42 C 0.7817(6) 0.3155(4) 0.6366(12) 0.080(3) Uani 1 1 d . . . . .
C44 C 0.6795(6) 0.2617(4) 0.5909(10) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.6507 0.2386 0.5363 0.093 Uiso 1 1 calc R U . . .
C45 C 0.6577(7) 0.2757(4) 0.7016(11) 0.081(3) Uani 1 1 d . . . . .
H52 H 0.6153 0.2615 0.7239 0.097 Uiso 1 1 calc R U . . .
C48 C 0.8475(6) 0.3355(5) 0.5945(15) 0.124(6) Uani 1 1 d . . . . .
H55A H 0.8867 0.3143 0.6351 0.186 Uiso 1 1 calc R U . . .
H55B H 0.8539 0.3746 0.6153 0.186 Uiso 1 1 calc R U . . .
H55C H 0.8451 0.3309 0.5052 0.186 Uiso 1 1 calc R U . . .
C55 C 0.9651(8) 0.6471(8) 1.4072(17) 0.070(4) Uani 0.55 1 d . U P A 1
H2AA H 0.9252 0.6721 1.4029 0.105 Uiso 0.55 1 calc R U P A 1
H2AB H 0.9978 0.6602 1.3523 0.105 Uiso 0.55 1 calc R U P A 1
H2AC H 0.9883 0.6458 1.4917 0.105 Uiso 0.55 1 calc R U P A 1
C52 C 0.8980(6) 0.4867(4) 1.2984(12) 0.079(4) Uani 0.55 1 d G U P A 1
H9 H 0.8832 0.4506 1.2740 0.095 Uiso 0.55 1 calc R U P A 1
C53 C 0.8972(6) 0.5034(5) 1.4196(11) 0.074(4) Uani 0.55 1 d G U P A 1
H11 H 0.8820 0.4787 1.4780 0.089 Uiso 0.55 1 calc R U P A 1
C54 C 0.9189(6) 0.5562(5) 1.4553(8) 0.059(4) Uani 0.55 1 d G U P A 1
H1 H 0.9184 0.5676 1.5381 0.070 Uiso 0.55 1 calc R U P A 1
C49 C 0.9413(5) 0.5923(4) 1.3698(9) 0.055(3) Uani 0.55 1 d G U P A 1
C50 C 0.9420(6) 0.5756(5) 1.2487(9) 0.065(4) Uani 0.55 1 d G U P A 1
H56 H 0.9573 0.6003 1.1903 0.077 Uiso 0.55 1 calc R U P A 1
C51 C 0.9204(7) 0.5228(6) 1.2130(9) 0.072(4) Uani 0.55 1 d G U P A 1
H17 H 0.9208 0.5114 1.1302 0.086 Uiso 0.55 1 calc R U P A 1
C50A C 0.9122(10) 0.5256(9) 1.2469(13) 0.091(6) Uani 0.45 1 d G U P B 2
H9A H 0.8946 0.4998 1.1858 0.109 Uiso 0.45 1 calc R U P B 2
C49A C 0.9162(9) 0.5117(8) 1.3706(15) 0.091(5) Uani 0.45 1 d G U P B 2
C54A C 0.9418(9) 0.5496(10) 1.4600(11) 0.096(6) Uani 0.45 1 d G U P B 2
H1A H 0.9446 0.5401 1.5445 0.115 Uiso 0.45 1 calc R U P B 2
C53A C 0.9634(9) 0.6013(9) 1.4257(17) 0.108(6) Uani 0.45 1 d G U P B 2
H3A H 0.9809 0.6272 1.4868 0.130 Uiso 0.45 1 calc R U P B 2
C52A C 0.9594(9) 0.6152(8) 1.302(2) 0.108(6) Uani 0.45 1 d G U P B 2
H56A H 0.9741 0.6506 1.2786 0.130 Uiso 0.45 1 calc R U P B 2
C51A C 0.9337(10) 0.5774(10) 1.2126(12) 0.102(6) Uani 0.45 1 d G U P B 2
H17A H 0.9310 0.5869 1.1281 0.122 Uiso 0.45 1 calc R U P B 2
C55A C 0.8957(13) 0.4606(14) 1.421(2) 0.106(6) Uani 0.45 1 d . U P B 2
H6AA H 0.8494 0.4646 1.4473 0.158 Uiso 0.45 1 calc R U P B 2
H6AB H 0.9291 0.4506 1.4920 0.158 Uiso 0.45 1 calc R U P B 2
H6AC H 0.8946 0.4317 1.3585 0.158 Uiso 0.45 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Nd1 O1 96.24(15) . .
O2 Nd1 O3 108.06(15) . .
O1 Nd1 O3 94.39(14) . .
O2 Nd1 O3 101.52(15) . 3_667
O1 Nd1 O3 158.65(15) . 3_667
O3 Nd1 O3 68.93(15) . 3_667
O2 Nd1 N1 137.52(15) . .
O1 Nd1 N1 75.47(15) . .
O3 Nd1 N1 114.03(15) . .
O3 Nd1 N1 98.61(15) 3_667 .
O2 Nd1 N2 72.61(15) . .
O1 Nd1 N2 98.42(15) . .
O3 Nd1 N2 167.03(14) . .
O3 Nd1 N2 98.14(14) 3_667 .
N1 Nd1 N2 67.75(15) . .
O2 Nd1 Nd1 107.97(10) . 3_667
O1 Nd1 Nd1 127.98(11) . 3_667
O3 Nd1 Nd1 34.77(10) . 3_667
O3 Nd1 Nd1 34.16(9) 3_667 3_667
N1 Nd1 Nd1 109.67(11) . 3_667
N2 Nd1 Nd1 132.29(10) . 3_667
C39 O3 Nd1 132.6(3) . .
C39 O3 Nd1 116.0(3) . 3_667
Nd1 O3 Nd1 111.07(15) . 3_667
C7 O1 Nd1 140.4(4) . .
C22 O2 Nd1 142.9(4) . .
N2 C12 C13 103.7(5) . .
N2 C12 C8 114.0(5) . .
C13 C12 C8 118.2(5) . .
N2 C12 H18 106.8 . .
C13 C12 H18 106.8 . .
C8 C12 H18 106.8 . .
C16 N2 C12 112.3(4) . .
C16 N2 C15 108.9(5) . .
C12 N2 C15 104.4(5) . .
C16 N2 Nd1 94.3(3) . .
C12 N2 Nd1 111.7(3) . .
C15 N2 Nd1 125.0(4) . .
N1 C11 C10 107.3(5) . .
N1 C11 H12A 110.3 . .
C10 C11 H12A 110.3 . .
N1 C11 H12B 110.3 . .
C10 C11 H12B 110.3 . .
H12A C11 H12B 108.5 . .
C5 C6 C7 116.9(6) . .
C5 C6 C27 121.0(5) . .
C7 C6 C27 122.1(5) . .
C19 C20 C21 123.8(5) . .
C19 C20 H23 118.1 . .
C21 C20 H23 118.1 . .
C31 C34 H32A 109.5 . .
C31 C34 H32B 109.5 . .
H32A C34 H32B 109.5 . .
C31 C34 H32C 109.5 . .
H32A C34 H32C 109.5 . .
H32B C34 H32C 109.5 . .
C11 N1 C8 104.4(4) . .
C11 N1 C1 106.0(5) . .
C8 N1 C1 110.3(5) . .
C11 N1 Nd1 114.0(3) . .
C8 N1 Nd1 115.0(4) . .
C1 N1 Nd1 106.9(3) . .
N1 C8 C12 114.5(5) . .
N1 C8 C9 104.2(5) . .
C12 C8 C9 111.8(5) . .
N1 C8 H5AA 108.7 . .
C12 C8 H5AA 108.7 . .
C9 C8 H5AA 108.7 . .
C27 C30 H42A 109.5 . .
C27 C30 H42B 109.5 . .
H42A C30 H42B 109.5 . .
C27 C30 H42C 109.5 . .
H42A C30 H42C 109.5 . .
H42B C30 H42C 109.5 . .
C14 C13 C12 103.4(5) . .
C14 C13 H4AA 111.1 . .
C12 C13 H4AA 111.1 . .
C14 C13 H4AB 111.1 . .
C12 C13 H4AB 111.1 . .
H4AA C13 H4AB 109.0 . .
O1 C7 C2 117.9(5) . .
O1 C7 C6 123.4(5) . .
C2 C7 C6 118.7(5) . .
O3 C39 C40 110.8(5) . .
O3 C39 C41 110.9(6) . .
C40 C39 C41 109.1(6) . .
O3 C39 H37 108.6 . .
C40 C39 H37 108.6 . .
C41 C39 H37 108.6 . .
C4 C3 C2 122.0(6) . .
C4 C3 H1AA 119.0 . .
C2 C3 H1AA 119.0 . .
C30 C27 C6 112.8(5) . .
C30 C27 C29 108.5(6) . .
C6 C27 C29 108.4(5) . .
C30 C27 C28 107.3(6) . .
C6 C27 C28 111.0(5) . .
C29 C27 C28 108.8(6) . .
C3 C4 C5 116.3(6) . .
C3 C4 C23 122.9(7) . .
C5 C4 C23 120.8(6) . .
C39 C41 H36A 109.5 . .
C39 C41 H36B 109.5 . .
H36A C41 H36B 109.5 . .
C39 C41 H36C 109.5 . .
H36A C41 H36C 109.5 . .
H36B C41 H36C 109.5 . .
O2 C22 C17 119.4(5) . .
O2 C22 C21 121.3(5) . .
C17 C22 C21 119.2(5) . .
C20 C21 C22 117.6(5) . .
C20 C21 C35 121.8(6) . .
C22 C21 C35 120.7(5) . .
C10 C9 C8 105.7(5) . .
C10 C9 H10A 110.6 . .
C8 C9 H10A 110.6 . .
C10 C9 H10B 110.6 . .
C8 C9 H10B 110.6 . .
H10A C9 H10B 108.7 . .
C17 C18 C19 121.6(5) . .
C17 C18 H21 119.2 . .
C19 C18 H21 119.2 . .
C4 C5 C6 125.3(6) . .
C4 C5 H5 117.4 . .
C6 C5 H5 117.4 . .
N2 C16 C17 114.7(5) . .
N2 C16 H19A 108.6 . .
C17 C16 H19A 108.6 . .
N2 C16 H19B 108.6 . .
C17 C16 H19B 108.6 . .
H19A C16 H19B 107.6 . .
C18 C17 C22 120.6(6) . .
C18 C17 C16 118.8(5) . .
C22 C17 C16 120.6(5) . .
C2 C1 N1 115.5(5) . .
C2 C1 H8A 108.4 . .
N1 C1 H8A 108.4 . .
C2 C1 H8B 108.4 . .
N1 C1 H8B 108.4 . .
H8A C1 H8B 107.5 . .
C20 C19 C18 117.2(5) . .
C20 C19 C31 123.1(5) . .
C18 C19 C31 119.7(5) . .
C3 C2 C7 120.9(6) . .
C3 C2 C1 119.7(6) . .
C7 C2 C1 119.3(5) . .
N2 C15 C14 106.8(5) . .
N2 C15 H15A 110.4 . .
C14 C15 H15A 110.4 . .
N2 C15 H15B 110.4 . .
C14 C15 H15B 110.4 . .
H15A C15 H15B 108.6 . .
C13 C14 C15 105.5(5) . .
C13 C14 H16A 110.6 . .
C15 C14 H16A 110.6 . .
C13 C14 H16B 110.6 . .
C15 C14 H16B 110.6 . .
H16A C14 H16B 108.8 . .
C21 C35 C38 110.2(6) . .
C21 C35 C37 109.3(5) . .
C38 C35 C37 110.9(6) . .
C21 C35 C36 111.6(5) . .
C38 C35 C36 106.9(6) . .
C37 C35 C36 108.0(6) . .
C26 C23 C24 110.6(8) . .
C26 C23 C4 109.6(6) . .
C24 C23 C4 108.9(6) . .
C26 C23 C25 107.4(7) . .
C24 C23 C25 109.3(7) . .
C4 C23 C25 111.0(6) . .
C34 C31 C19 110.0(5) . .
C34 C31 C32 108.6(5) . .
C19 C31 C32 112.5(5) . .
C34 C31 C33 108.8(6) . .
C19 C31 C33 108.9(5) . .
C32 C31 C33 108.0(6) . .
C35 C36 H28A 109.5 . .
C35 C36 H28B 109.5 . .
H28A C36 H28B 109.5 . .
C35 C36 H28C 109.5 . .
H28A C36 H28C 109.5 . .
H28B C36 H28C 109.5 . .
C31 C32 H33A 109.5 . .
C31 C32 H33B 109.5 . .
H33A C32 H33B 109.5 . .
C31 C32 H33C 109.5 . .
H33A C32 H33C 109.5 . .
H33B C32 H33C 109.5 . .
C35 C38 H29A 109.5 . .
C35 C38 H29B 109.5 . .
H29A C38 H29B 109.5 . .
C35 C38 H29C 109.5 . .
H29A C38 H29C 109.5 . .
H29B C38 H29C 109.5 . .
C35 C37 H30A 109.5 . .
C35 C37 H30B 109.5 . .
H30A C37 H30B 109.5 . .
C35 C37 H30C 109.5 . .
H30A C37 H30C 109.5 . .
H30B C37 H30C 109.5 . .
C31 C33 H34A 109.5 . .
C31 C33 H34B 109.5 . .
H34A C33 H34B 109.5 . .
C31 C33 H34C 109.5 . .
H34A C33 H34C 109.5 . .
H34B C33 H34C 109.5 . .
C9 C10 C11 104.8(5) . .
C9 C10 H3AA 110.8 . .
C11 C10 H3AA 110.8 . .
C9 C10 H3AB 110.8 . .
C11 C10 H3AB 110.8 . .
H3AA C10 H3AB 108.9 . .
C27 C28 H43A 109.5 . .
C27 C28 H43B 109.5 . .
H43A C28 H43B 109.5 . .
C27 C28 H43C 109.5 . .
H43A C28 H43C 109.5 . .
H43B C28 H43C 109.5 . .
C27 C29 H44A 109.5 . .
C27 C29 H44B 109.5 . .
H44A C29 H44B 109.5 . .
C27 C29 H44C 109.5 . .
H44A C29 H44C 109.5 . .
H44B C29 H44C 109.5 . .
C39 C40 H39A 109.5 . .
C39 C40 H39B 109.5 . .
H39A C40 H39B 109.5 . .
C39 C40 H39C 109.5 . .
H39A C40 H39C 109.5 . .
H39B C40 H39C 109.5 . .
C23 C25 H46A 109.5 . .
C23 C25 H46B 109.5 . .
H46A C25 H46B 109.5 . .
C23 C25 H46C 109.5 . .
H46A C25 H46C 109.5 . .
H46B C25 H46C 109.5 . .
C42 C43 C44 116.9(12) . .
C42 C43 H54 121.5 . .
C44 C43 H54 121.5 . .
C23 C24 H47A 109.5 . .
C23 C24 H47B 109.5 . .
H47A C24 H47B 109.5 . .
C23 C24 H47C 109.5 . .
H47A C24 H47C 109.5 . .
H47B C24 H47C 109.5 . .
C23 C26 H48A 109.5 . .
C23 C26 H48B 109.5 . .
H48A C26 H48B 109.5 . .
C23 C26 H48C 109.5 . .
H48A C26 H48C 109.5 . .
H48B C26 H48C 109.5 . .
C42 C47 C46 120.3(11) . .
C42 C47 H50 119.9 . .
C46 C47 H50 119.9 . .
C45 C46 C47 120.5(13) . .
C45 C46 H51 119.8 . .
C47 C46 H51 119.8 . .
C47 C42 C43 120.6(12) . .
C47 C42 C48 124.0(12) . .
C43 C42 C48 115.4(13) . .
C45 C44 C43 122.4(11) . .
C45 C44 H53 118.8 . .
C43 C44 H53 118.8 . .
C46 C45 C44 119.2(13) . .
C46 C45 H52 120.4 . .
C44 C45 H52 120.4 . .
C42 C48 H55A 109.5 . .
C42 C48 H55B 109.5 . .
H55A C48 H55B 109.5 . .
C42 C48 H55C 109.5 . .
H55A C48 H55C 109.5 . .
H55B C48 H55C 109.5 . .
C49 C55 H2AA 109.5 . .
C49 C55 H2AB 109.5 . .
H2AA C55 H2AB 109.5 . .
C49 C55 H2AC 109.5 . .
H2AA C55 H2AC 109.5 . .
H2AB C55 H2AC 109.5 . .
C53 C52 C51 120.0 . .
C53 C52 H9 120.0 . .
C51 C52 H9 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H11 120.0 . .
C52 C53 H11 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H1 120.0 . .
C49 C54 H1 120.0 . .
C50 C49 C54 120.0 . .
C50 C49 C55 119.8(10) . .
C54 C49 C55 120.2(10) . .
C51 C50 C49 120.0 . .
C51 C50 H56 120.0 . .
C49 C50 H56 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H17 120.0 . .
C52 C51 H17 120.0 . .
C49A C50A C51A 120.0 . .
C49A C50A H9A 120.0 . .
C51A C50A H9A 120.0 . .
C54A C49A C50A 120.0 . .
C54A C49A C55A 113.0(18) . .
C50A C49A C55A 127.0(18) . .
C49A C54A C53A 120.0 . .
C49A C54A H1A 120.0 . .
C53A C54A H1A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H3A 120.0 . .
C54A C53A H3A 120.0 . .
C53A C52A C51A 120.0 . .
C53A C52A H56A 120.0 . .
C51A C52A H56A 120.0 . .
C52A C51A C50A 120.0 . .
C52A C51A H17A 120.0 . .
C50A C51A H17A 120.0 . .
C49A C55A H6AA 109.5 . .
C49A C55A H6AB 109.5 . .
H6AA C55A H6AB 109.5 . .
C49A C55A H6AC 109.5 . .
H6AA C55A H6AC 109.5 . .
H6AB C55A H6AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.178(4) .
Nd1 O1 2.264(4) .
Nd1 O3 2.338(4) .
Nd1 O3 2.376(4) 3_667
Nd1 N1 2.584(5) .
Nd1 N2 2.766(5) .
Nd1 Nd1 3.8867(6) 3_667
O3 C39 1.425(7) .
O3 Nd1 2.376(4) 3_667
O1 C7 1.333(7) .
O2 C22 1.328(7) .
C12 N2 1.482(7) .
C12 C13 1.533(8) .
C12 C8 1.546(9) .
C12 H18 1.0000 .
N2 C16 1.488(7) .
N2 C15 1.493(7) .
C11 N1 1.495(7) .
C11 C10 1.548(9) .
C11 H12A 0.9900 .
C11 H12B 0.9900 .
C6 C5 1.408(9) .
C6 C7 1.426(8) .
C6 C27 1.534(9) .
C20 C19 1.393(8) .
C20 C21 1.394(8) .
C20 H23 0.9500 .
C34 C31 1.530(9) .
C34 H32A 0.9800 .
C34 H32B 0.9800 .
C34 H32C 0.9800 .
N1 C8 1.494(7) .
N1 C1 1.501(7) .
C8 C9 1.552(8) .
C8 H5AA 1.0000 .
C30 C27 1.515(9) .
C30 H42A 0.9800 .
C30 H42B 0.9800 .
C30 H42C 0.9800 .
C13 C14 1.500(9) .
C13 H4AA 0.9900 .
C13 H4AB 0.9900 .
C7 C2 1.408(8) .
C39 C40 1.528(10) .
C39 C41 1.522(10) .
C39 H37 1.0000 .
C3 C4 1.385(10) .
C3 C2 1.397(8) .
C3 H1AA 0.9500 .
C27 C29 1.539(9) .
C27 C28 1.545(9) .
C4 C5 1.382(10) .
C4 C23 1.538(8) .
C41 H36A 0.9800 .
C41 H36B 0.9800 .
C41 H36C 0.9800 .
C22 C17 1.402(8) .
C22 C21 1.425(8) .
C21 C35 1.539(8) .
C9 C10 1.531(10) .
C9 H10A 0.9900 .
C9 H10B 0.9900 .
C18 C17 1.386(8) .
C18 C19 1.392(8) .
C18 H21 0.9500 .
C5 H5 0.9500 .
C16 C17 1.520(8) .
C16 H19A 0.9900 .
C16 H19B 0.9900 .
C1 C2 1.496(8) .
C1 H8A 0.9900 .
C1 H8B 0.9900 .
C19 C31 1.539(8) .
C15 C14 1.538(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C14 H16A 0.9900 .
C14 H16B 0.9900 .
C35 C38 1.540(9) .
C35 C37 1.536(10) .
C35 C36 1.538(8) .
C23 C26 1.547(10) .
C23 C24 1.521(11) .
C23 C25 1.565(11) .
C31 C32 1.545(9) .
C31 C33 1.543(9) .
C36 H28A 0.9800 .
C36 H28B 0.9800 .
C36 H28C 0.9800 .
C32 H33A 0.9800 .
C32 H33B 0.9800 .
C32 H33C 0.9800 .
C38 H29A 0.9800 .
C38 H29B 0.9800 .
C38 H29C 0.9800 .
C37 H30A 0.9800 .
C37 H30B 0.9800 .
C37 H30C 0.9800 .
C33 H34A 0.9800 .
C33 H34B 0.9800 .
C33 H34C 0.9800 .
C10 H3AA 0.9900 .
C10 H3AB 0.9900 .
C28 H43A 0.9800 .
C28 H43B 0.9800 .
C28 H43C 0.9800 .
C29 H44A 0.9800 .
C29 H44B 0.9800 .
C29 H44C 0.9800 .
C40 H39A 0.9800 .
C40 H39B 0.9800 .
C40 H39C 0.9800 .
C25 H46A 0.9800 .
C25 H46B 0.9800 .
C25 H46C 0.9800 .
C43 C42 1.390(13) .
C43 C44 1.396(15) .
C43 H54 0.9500 .
C24 H47A 0.9800 .
C24 H47B 0.9800 .
C24 H47C 0.9800 .
C26 H48A 0.9800 .
C26 H48B 0.9800 .
C26 H48C 0.9800 .
C47 C42 1.369(16) .
C47 C46 1.391(16) .
C47 H50 0.9500 .
C46 C45 1.344(15) .
C46 H51 0.9500 .
C42 C48 1.490(16) .
C44 C45 1.375(15) .
C44 H53 0.9500 .
C45 H52 0.9500 .
C48 H55A 0.9800 .
C48 H55B 0.9800 .
C48 H55C 0.9800 .
C55 C49 1.45(2) .
C55 H2AA 0.9800 .
C55 H2AB 0.9800 .
C55 H2AC 0.9800 .
C52 C53 1.3900 .
C52 C51 1.3900 .
C52 H9 0.9500 .
C53 C54 1.3900 .
C53 H11 0.9500 .
C54 C49 1.3900 .
C54 H1 0.9500 .
C49 C50 1.3900 .
C50 C51 1.3900 .
C50 H56 0.9500 .
C51 H17 0.9500 .
C50A C49A 1.3900 .
C50A C51A 1.3900 .
C50A H9A 0.9500 .
C49A C54A 1.3900 .
C49A C55A 1.43(4) .
C54A C53A 1.3900 .
C54A H1A 0.9500 .
C53A C52A 1.3900 .
C53A H3A 0.9500 .
C52A C51A 1.3900 .
C52A H56A 0.9500 .
C51A H17A 0.9500 .
C55A H6AA 0.9800 .
C55A H6AB 0.9800 .
C55A H6AC 0.9800 .
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
C13 C12 N2 C16 -156.4(5) .
C8 C12 N2 C16 73.8(6) .
C13 C12 N2 C15 -38.5(6) .
C8 C12 N2 C15 -168.3(5) .
C13 C12 N2 Nd1 99.2(4) .
C8 C12 N2 Nd1 -30.6(5) .
C10 C11 N1 C8 31.2(6) .
C10 C11 N1 C1 -85.3(6) .
C10 C11 N1 Nd1 157.5(4) .
C11 N1 C8 C12 84.9(6) .
C1 N1 C8 C12 -161.6(5) .
Nd1 N1 C8 C12 -40.7(6) .
C11 N1 C8 C9 -37.5(6) .
C1 N1 C8 C9 76.0(6) .
Nd1 N1 C8 C9 -163.1(4) .
N2 C12 C8 N1 48.7(7) .
C13 C12 C8 N1 -73.6(7) .
N2 C12 C8 C9 166.9(5) .
C13 C12 C8 C9 44.7(7) .
N2 C12 C13 C14 39.0(6) .
C8 C12 C13 C14 166.3(5) .
Nd1 O1 C7 C2 -35.9(9) .
Nd1 O1 C7 C6 142.9(5) .
C5 C6 C7 O1 -178.7(5) .
C27 C6 C7 O1 2.5(9) .
C5 C6 C7 C2 0.1(9) .
C27 C6 C7 C2 -178.7(5) .
Nd1 O3 C39 C40 -66.2(7) .
Nd1 O3 C39 C40 107.0(5) 3_667
Nd1 O3 C39 C41 55.2(8) .
Nd1 O3 C39 C41 -131.6(5) 3_667
C5 C6 C27 C30 3.6(9) .
C7 C6 C27 C30 -177.6(6) .
C5 C6 C27 C29 -116.6(6) .
C7 C6 C27 C29 62.2(8) .
C5 C6 C27 C28 124.0(7) .
C7 C6 C27 C28 -57.2(8) .
C2 C3 C4 C5 1.2(10) .
C2 C3 C4 C23 178.4(6) .
Nd1 O2 C22 C17 2.4(10) .
Nd1 O2 C22 C21 -178.4(4) .
C19 C20 C21 C22 -0.1(9) .
C19 C20 C21 C35 179.7(6) .
O2 C22 C21 C20 -179.3(5) .
C17 C22 C21 C20 -0.1(9) .
O2 C22 C21 C35 0.9(9) .
C17 C22 C21 C35 -179.9(6) .
N1 C8 C9 C10 29.9(7) .
C12 C8 C9 C10 -94.3(6) .
C3 C4 C5 C6 -0.1(10) .
C23 C4 C5 C6 -177.4(6) .
C7 C6 C5 C4 -0.6(10) .
C27 C6 C5 C4 178.3(6) .
C12 N2 C16 C17 160.7(5) .
C15 N2 C16 C17 45.6(7) .
Nd1 N2 C16 C17 -83.8(5) .
C19 C18 C17 C22 -0.4(9) .
C19 C18 C17 C16 179.4(5) .
O2 C22 C17 C18 179.6(5) .
C21 C22 C17 C18 0.3(9) .
O2 C22 C17 C16 -0.1(9) .
C21 C22 C17 C16 -179.4(5) .
N2 C16 C17 C18 -121.8(6) .
N2 C16 C17 C22 57.9(8) .
C11 N1 C1 C2 162.2(5) .
C8 N1 C1 C2 49.8(7) .
Nd1 N1 C1 C2 -75.8(5) .
C21 C20 C19 C18 0.1(9) .
C21 C20 C19 C31 -180.0(6) .
C17 C18 C19 C20 0.1(9) .
C17 C18 C19 C31 -179.8(6) .
C4 C3 C2 C7 -1.7(10) .
C4 C3 C2 C1 -179.3(6) .
O1 C7 C2 C3 179.8(5) .
C6 C7 C2 C3 1.0(9) .
O1 C7 C2 C1 -2.6(8) .
C6 C7 C2 C1 178.6(5) .
N1 C1 C2 C3 -118.7(6) .
N1 C1 C2 C7 63.7(7) .
C16 N2 C15 C14 143.6(5) .
C12 N2 C15 C14 23.4(6) .
Nd1 N2 C15 C14 -106.8(5) .
C12 C13 C14 C15 -24.0(6) .
N2 C15 C14 C13 1.0(7) .
C20 C21 C35 C38 -119.0(7) .
C22 C21 C35 C38 60.8(8) .
C20 C21 C35 C37 119.0(7) .
C22 C21 C35 C37 -61.2(8) .
C20 C21 C35 C36 -0.4(9) .
C22 C21 C35 C36 179.4(6) .
C3 C4 C23 C26 133.4(8) .
C5 C4 C23 C26 -49.5(10) .
C3 C4 C23 C24 -105.4(9) .
C5 C4 C23 C24 71.7(9) .
C3 C4 C23 C25 14.9(10) .
C5 C4 C23 C25 -167.9(7) .
C20 C19 C31 C34 121.2(7) .
C18 C19 C31 C34 -58.9(8) .
C20 C19 C31 C32 0.1(9) .
C18 C19 C31 C32 179.9(6) .
C20 C19 C31 C33 -119.7(7) .
C18 C19 C31 C33 60.2(8) .
C8 C9 C10 C11 -10.8(7) .
N1 C11 C10 C9 -12.2(7) .
C42 C47 C46 C45 3.8(17) .
C46 C47 C42 C43 -3.9(15) .
C46 C47 C42 C48 177.7(10) .
C44 C43 C42 C47 3.0(14) .
C44 C43 C42 C48 -178.5(9) .
C42 C43 C44 C45 -1.9(14) .
C47 C46 C45 C44 -2.7(17) .
C43 C44 C45 C46 1.9(16) .
C51 C52 C53 C54 0.0 .
C52 C53 C54 C49 0.0 .
C53 C54 C49 C50 0.0 .
C53 C54 C49 C55 -178.9(11) .
C54 C49 C50 C51 0.0 .
C55 C49 C50 C51 178.9(11) .
C49 C50 C51 C52 0.0 .
C53 C52 C51 C50 0.0 .
C51A C50A C49A C54A 0.0 .
C51A C50A C49A C55A 179.5(19) .
C50A C49A C54A C53A 0.0 .
C55A C49A C54A C53A -179.5(16) .
C49A C54A C53A C52A 0.0 .
C54A C53A C52A C51A 0.0 .
C53A C52A C51A C50A 0.0 .
C49A C50A C51A C52A 0.0 .
