#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:55:24 +0200 (vie 05 de jun de 2020) $
#$Revision: 252813 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/39/7703982.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_7703982
loop_
_publ_author_name
'Shao, Jingjing'
'Zhou, Hairong'
'Wang, Yaorong'
'Luo, Yunjie'
'Yao, Yingming'
_publ_section_title
;
 Lanthanum complexes stabilized by a pentadentate Schiff-base ligand:
 synthesis, characterization, and reactivity in statistical
 copolymerization of ε-caprolactone and l-lactide.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5842
_journal_page_last               5850
_journal_paper_doi               10.1039/d0dt00179a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H68 La N3 O4'
_chemical_formula_sum            'C42 H68 La N3 O4'
_chemical_formula_weight         817.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc24d3b0
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.370(3)
_cell_angle_beta                 105.032(4)
_cell_angle_gamma                92.632(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3685(4)
_cell_length_b                   13.2339(5)
_cell_length_c                   18.9841(8)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      28.4130
_cell_measurement_theta_min      3.7720
_cell_volume                     2453.41(18)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22665
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.157
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         9959
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+1.9956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8547
_reflns_number_total             9959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00179a2.cif
_cod_data_source_block           g130524b_sq
_cod_depositor_comments
'Adding full bibliography for 7703981--7703985.cif.'
_cod_original_cell_volume        2453.43(18)
_cod_database_code               7703982
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-N2
 0.9 with sigma of 0.02
 C16-C17 \\sim C16-C18 \\sim C16-C19 \\sim C16-C17A \\sim C16-C18A \\sim
C16-C19A
 with sigma of 0.02
 C35-C36 \\sim C35-C37 \\sim C35-C38 \\sim C35-C36A \\sim C35-C37A \\sim
C35-C38A
 with sigma of 0.02
3. Rigid bond restraints
 C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(C36) = Uanis(C37) = Uanis(C38) = Uanis(C36A) = Uanis(C37A) = Uanis(C38A)
5. Others
 Fixed Sof: C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C17A(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19A(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C36A(0.5)
 H36D(0.5) H36E(0.5) H36F(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
 C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C39(H39A,H39B), C40(H40A,
 H40B), C41(H41A,H41B), C42(H42A,H42B)
6.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36A(H36D,H36E,H36F), C37A(H37D,H37E,
 H37F), C38A(H38D,H38E,H38F)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C22(H22), C24(H24), C26(H26)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.51963(2) 0.87691(2) 0.63878(2) 0.03063(8) Uani 1 1 d . . . . .
N1 N 0.5812(3) 0.8881(2) 0.50727(16) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.7384(3) 1.0090(2) 0.64816(18) 0.0400(7) Uani 1 1 d D . . . .
H2 H 0.705(4) 1.063(2) 0.632(2) 0.048 Uiso 1 1 d D U . . .
N3 N 0.7002(4) 0.9342(3) 0.7728(2) 0.0816(14) Uani 1 1 d . . . . .
O1 O 0.3496(2) 0.79412(17) 0.53115(13) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.4942(2) 0.76682(19) 0.71819(14) 0.0427(6) Uani 1 1 d . . . . .
O3 O 0.4070(3) 1.0041(2) 0.67640(15) 0.0485(7) Uani 1 1 d . . . . .
O4 O 0.6777(3) 0.7297(2) 0.60925(19) 0.0614(8) Uani 1 1 d . . . . .
C1 C 0.7042(3) 0.9545(3) 0.5144(2) 0.0413(8) Uani 1 1 d . . . . .
H1A H 0.680308 1.022933 0.506390 0.050 Uiso 1 1 calc R U . . .
H1B H 0.746395 0.924005 0.475655 0.050 Uiso 1 1 calc R U . . .
C2 C 0.8020(4) 0.9663(3) 0.5895(2) 0.0426(9) Uani 1 1 d . . . . .
H2A H 0.831733 0.898775 0.596189 0.051 Uiso 1 1 calc R U . . .
H2B H 0.880893 1.012790 0.593055 0.051 Uiso 1 1 calc R U . . .
C3 C 0.8375(5) 1.0297(4) 0.7226(3) 0.0694(13) Uani 1 1 d . U . . .
H3A H 0.896674 0.974070 0.724269 0.083 Uiso 1 1 calc R U . . .
H3B H 0.893054 1.094727 0.729423 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7767(6) 1.0370(4) 0.7829(3) 0.0818(15) Uani 1 1 d . U . . .
H4A H 0.716057 1.091667 0.781887 0.098 Uiso 1 1 calc R U . . .
H4B H 0.845693 1.053297 0.830957 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3091(3) 0.7603(2) 0.45888(18) 0.0292(7) Uani 1 1 d . . . . .
C6 C 0.1748(3) 0.7128(2) 0.42185(19) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.1420(4) 0.6718(3) 0.3460(2) 0.0375(8) Uani 1 1 d . . . . .
H7 H 0.054377 0.639828 0.322540 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2304(4) 0.6747(3) 0.3014(2) 0.0400(8) Uani 1 1 d . . . . .
C9 C 0.3554(4) 0.7269(3) 0.3367(2) 0.0394(8) Uani 1 1 d . . . . .
H9 H 0.416216 0.732868 0.308224 0.047 Uiso 1 1 calc R U . . .
C10 C 0.3959(3) 0.7717(2) 0.41338(19) 0.0318(7) Uani 1 1 d . . . . .
C11 C 0.5251(3) 0.8346(3) 0.4416(2) 0.0361(8) Uani 1 1 d . . . . .
H11 H 0.574170 0.836003 0.406420 0.043 Uiso 1 1 calc R U . . .
C12 C 0.0718(3) 0.7092(3) 0.4669(2) 0.0375(8) Uani 1 1 d . . . . .
C13 C 0.0549(4) 0.8199(3) 0.5040(3) 0.0525(10) Uani 1 1 d . . . . .
H13A H 0.141311 0.854049 0.535360 0.079 Uiso 1 1 calc R U . . .
H13B H -0.006929 0.817587 0.534374 0.079 Uiso 1 1 calc R U . . .
H13C H 0.019682 0.858156 0.465770 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1182(4) 0.6464(3) 0.5271(2) 0.0518(10) Uani 1 1 d . . . . .
H14A H 0.122204 0.575054 0.503361 0.078 Uiso 1 1 calc R U . . .
H14B H 0.055202 0.648578 0.557115 0.078 Uiso 1 1 calc R U . . .
H14C H 0.206494 0.675732 0.558771 0.078 Uiso 1 1 calc R U . . .
C15 C -0.0661(4) 0.6587(4) 0.4182(3) 0.0593(11) Uani 1 1 d . . . . .
H15A H -0.099648 0.697561 0.380076 0.089 Uiso 1 1 calc R U . . .
H15B H -0.127632 0.658513 0.448929 0.089 Uiso 1 1 calc R U . . .
H15C H -0.058725 0.588054 0.394570 0.089 Uiso 1 1 calc R U . . .
C16 C 0.1870(4) 0.6224(3) 0.2175(2) 0.0520(10) Uani 1 1 d D . . . .
C17 C 0.1419(13) 0.5074(7) 0.2068(7) 0.0775(15) Uani 0.5 1 d D . P A 1
H17A H 0.072153 0.500063 0.231479 0.116 Uiso 0.5 1 calc R U P A 1
H17B H 0.107265 0.476962 0.153844 0.116 Uiso 0.5 1 calc R U P A 1
H17C H 0.217783 0.472386 0.228170 0.116 Uiso 0.5 1 calc R U P A 1
C18 C 0.0707(13) 0.6803(8) 0.1800(8) 0.0775(15) Uani 0.5 1 d D . P A 1
H18A H 0.101976 0.752831 0.187626 0.116 Uiso 0.5 1 calc R U P A 1
H18B H 0.040448 0.650000 0.126865 0.116 Uiso 0.5 1 calc R U P A 1
H18C H -0.003135 0.674136 0.202006 0.116 Uiso 0.5 1 calc R U P A 1
C19 C 0.2978(15) 0.6340(9) 0.1782(9) 0.0775(15) Uani 0.5 1 d D . P A 1
H19A H 0.326488 0.706874 0.185013 0.116 Uiso 0.5 1 calc R U P A 1
H19B H 0.373605 0.598871 0.199648 0.116 Uiso 0.5 1 calc R U P A 1
H19C H 0.263087 0.603447 0.125323 0.116 Uiso 0.5 1 calc R U P A 1
C17A C 0.2005(13) 0.5072(7) 0.2090(7) 0.0775(15) Uani 0.5 1 d D . P A 2
H17D H 0.289959 0.496936 0.236705 0.116 Uiso 0.5 1 calc R U P A 2
H17E H 0.134544 0.475656 0.228333 0.116 Uiso 0.5 1 calc R U P A 2
H17F H 0.185770 0.475302 0.156607 0.116 Uiso 0.5 1 calc R U P A 2
C18A C 0.0524(12) 0.6495(8) 0.1771(8) 0.0775(15) Uani 0.5 1 d D . P A 2
H18D H 0.052809 0.724273 0.185566 0.116 Uiso 0.5 1 calc R U P A 2
H18E H 0.034396 0.620725 0.124000 0.116 Uiso 0.5 1 calc R U P A 2
H18F H -0.016829 0.621080 0.195725 0.116 Uiso 0.5 1 calc R U P A 2
C19A C 0.2870(16) 0.6617(9) 0.1779(9) 0.0775(15) Uani 0.5 1 d D . P A 2
H19D H 0.376758 0.646662 0.201273 0.116 Uiso 0.5 1 calc R U P A 2
H19E H 0.260676 0.627090 0.125556 0.116 Uiso 0.5 1 calc R U P A 2
H19F H 0.285761 0.735902 0.182254 0.116 Uiso 0.5 1 calc R U P A 2
C20 C 0.5361(3) 0.7445(3) 0.7841(2) 0.0381(8) Uani 1 1 d . . . . .
C21 C 0.4755(3) 0.6569(3) 0.8030(2) 0.0371(8) Uani 1 1 d . . . . .
C22 C 0.5250(4) 0.6410(3) 0.8747(2) 0.0399(8) Uani 1 1 d . . . . .
H22 H 0.485194 0.583548 0.886482 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6295(4) 0.7033(3) 0.9312(2) 0.0396(8) Uani 1 1 d . . . . .
C24 C 0.6880(4) 0.7844(3) 0.9116(2) 0.0465(9) Uani 1 1 d . . . . .
H24 H 0.760071 0.827012 0.947239 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6445(4) 0.8065(3) 0.8403(2) 0.0469(9) Uani 1 1 d . . . . .
C26 C 0.7163(5) 0.8964(4) 0.8302(3) 0.0719(15) Uani 1 1 d . . . . .
H26 H 0.784413 0.931710 0.872256 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3580(4) 0.5868(3) 0.7461(2) 0.0441(9) Uani 1 1 d . . . . .
C28 C 0.3973(5) 0.5394(3) 0.6756(2) 0.0563(11) Uani 1 1 d . . . . .
H28A H 0.426383 0.594304 0.654326 0.084 Uiso 1 1 calc R U . . .
H28B H 0.320591 0.497000 0.639623 0.084 Uiso 1 1 calc R U . . .
H28C H 0.470024 0.496830 0.688100 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2381(4) 0.6505(4) 0.7263(3) 0.0585(11) Uani 1 1 d . . . . .
H29A H 0.210519 0.677314 0.770888 0.088 Uiso 1 1 calc R U . . .
H29B H 0.163966 0.606498 0.689290 0.088 Uiso 1 1 calc R U . . .
H29C H 0.264441 0.707656 0.706251 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3108(5) 0.4974(4) 0.7775(3) 0.0696(14) Uani 1 1 d . . . . .
H30A H 0.384689 0.456494 0.791752 0.104 Uiso 1 1 calc R U . . .
H30B H 0.237415 0.453795 0.739646 0.104 Uiso 1 1 calc R U . . .
H30C H 0.280533 0.525475 0.820976 0.104 Uiso 1 1 calc R U . . .
C31 C 0.6738(4) 0.6785(3) 1.0091(2) 0.0462(9) Uani 1 1 d . . . . .
C32 C 0.5520(5) 0.6715(4) 1.0403(3) 0.0692(13) Uani 1 1 d . . . . .
H32A H 0.484500 0.618134 1.006665 0.104 Uiso 1 1 calc R U . . .
H32B H 0.514779 0.737582 1.044982 0.104 Uiso 1 1 calc R U . . .
H32C H 0.579785 0.654235 1.089009 0.104 Uiso 1 1 calc R U . . .
C33 C 0.7338(6) 0.5739(3) 1.0034(3) 0.0699(14) Uani 1 1 d . . . . .
H33A H 0.757064 0.556396 1.052090 0.105 Uiso 1 1 calc R U . . .
H33B H 0.813774 0.578970 0.986259 0.105 Uiso 1 1 calc R U . . .
H33C H 0.668412 0.520448 0.968204 0.105 Uiso 1 1 calc R U . . .
C34 C 0.7787(4) 0.7621(3) 1.0638(2) 0.0545(10) Uani 1 1 d . . . . .
H34A H 0.740307 0.827684 1.069774 0.082 Uiso 1 1 calc R U . . .
H34B H 0.855971 0.768896 1.044567 0.082 Uiso 1 1 calc R U . . .
H34C H 0.806498 0.742832 1.111817 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3334(4) 1.0464(3) 0.7266(2) 0.0474(9) Uani 1 1 d D U . . .
C36 C 0.2029(11) 0.9796(10) 0.7099(8) 0.0995(17) Uani 0.5 1 d D U P B 1
H36A H 0.152541 1.008548 0.744186 0.149 Uiso 0.5 1 calc R U P B 1
H36B H 0.150931 0.977317 0.658985 0.149 Uiso 0.5 1 calc R U P B 1
H36C H 0.221309 0.910065 0.715583 0.149 Uiso 0.5 1 calc R U P B 1
C37 C 0.3226(15) 1.1624(8) 0.7277(8) 0.0995(17) Uani 0.5 1 d D U P B 1
H37A H 0.272054 1.190274 0.762245 0.149 Uiso 0.5 1 calc R U P B 1
H37B H 0.411821 1.199254 0.743505 0.149 Uiso 0.5 1 calc R U P B 1
H37C H 0.276965 1.170807 0.677978 0.149 Uiso 0.5 1 calc R U P B 1
C38 C 0.4147(12) 1.0419(11) 0.8074(6) 0.0995(17) Uani 0.5 1 d D U P B 1
H38A H 0.365697 1.070629 0.842540 0.149 Uiso 0.5 1 calc R U P B 1
H38B H 0.427487 0.970451 0.810049 0.149 Uiso 0.5 1 calc R U P B 1
H38C H 0.501460 1.081822 0.819864 0.149 Uiso 0.5 1 calc R U P B 1
C36A C 0.2573(14) 0.9586(9) 0.7473(8) 0.0995(17) Uani 0.5 1 d D . P B 2
H36D H 0.207312 0.988237 0.781597 0.149 Uiso 0.5 1 calc R U P B 2
H36E H 0.195687 0.916624 0.702355 0.149 Uiso 0.5 1 calc R U P B 2
H36F H 0.321042 0.915593 0.770762 0.149 Uiso 0.5 1 calc R U P B 2
C37A C 0.2221(12) 1.1046(11) 0.6836(7) 0.0995(17) Uani 0.5 1 d D . P B 2
H37D H 0.169732 1.134648 0.716516 0.149 Uiso 0.5 1 calc R U P B 2
H37E H 0.263556 1.159202 0.666838 0.149 Uiso 0.5 1 calc R U P B 2
H37F H 0.163889 1.056237 0.640766 0.149 Uiso 0.5 1 calc R U P B 2
C38A C 0.4267(12) 1.1193(10) 0.7915(7) 0.0995(17) Uani 0.5 1 d D . P B 2
H38D H 0.377556 1.148831 0.826371 0.149 Uiso 0.5 1 calc R U P B 2
H38E H 0.497181 1.082234 0.816272 0.149 Uiso 0.5 1 calc R U P B 2
H38F H 0.466149 1.174297 0.774288 0.149 Uiso 0.5 1 calc R U P B 2
C39 C 0.7790(6) 0.6921(4) 0.6622(4) 0.0835(17) Uani 1 1 d . . . . .
H39A H 0.746240 0.681145 0.704359 0.100 Uiso 1 1 calc R U . . .
H39B H 0.859946 0.741416 0.681192 0.100 Uiso 1 1 calc R U . . .
C40 C 0.8080(6) 0.5907(4) 0.6192(4) 0.0849(18) Uani 1 1 d . . . . .
H40A H 0.876014 0.602165 0.593348 0.102 Uiso 1 1 calc R U . . .
H40B H 0.839060 0.543601 0.652481 0.102 Uiso 1 1 calc R U . . .
C41 C 0.6769(6) 0.5488(4) 0.5651(4) 0.0886(19) Uani 1 1 d . . . . .
H41A H 0.618418 0.514308 0.588256 0.106 Uiso 1 1 calc R U . . .
H41B H 0.687994 0.500140 0.521469 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6227(6) 0.6468(4) 0.5444(3) 0.0797(16) Uani 1 1 d . . . . .
H42A H 0.650670 0.660847 0.501501 0.096 Uiso 1 1 calc R U . . .
H42B H 0.524430 0.639649 0.531562 0.096 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
La La -0.2871 2.4523 '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'
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
_geom_angle_publ_flag
N2 La1 N1 62.59(9) . . ?
N3 La1 N1 122.60(11) . . ?
N3 La1 N2 63.29(10) . . ?
O1 La1 N1 66.70(8) . . ?
O1 La1 N2 128.15(9) . . ?
O1 La1 N3 167.23(9) . . ?
O1 La1 O4 89.80(9) . . ?
O2 La1 N1 144.69(9) . . ?
O2 La1 N2 128.94(9) . . ?
O2 La1 N3 68.36(9) . . ?
O2 La1 O1 98.97(8) . . ?
O2 La1 O4 77.22(9) . . ?
O3 La1 N1 113.12(9) . . ?
O3 La1 N2 93.16(10) . . ?
O3 La1 N3 87.33(14) . . ?
O3 La1 O1 96.93(9) . . ?
O3 La1 O2 100.20(10) . . ?
O3 La1 O4 173.11(10) . . ?
O4 La1 N1 70.91(9) . . ?
O4 La1 N2 83.75(9) . . ?
O4 La1 N3 85.78(14) . . ?
C1 N1 La1 116.3(2) . . ?
C11 N1 La1 128.2(2) . . ?
C11 N1 C1 115.0(3) . . ?
La1 N2 H2 105(3) . . ?
C2 N2 La1 109.5(2) . . ?
C2 N2 H2 102(3) . . ?
C2 N2 C3 110.4(3) . . ?
C3 N2 La1 112.8(2) . . ?
C3 N2 H2 117(3) . . ?
C4 N3 La1 112.5(3) . . ?
C26 N3 La1 130.4(3) . . ?
C26 N3 C4 116.3(4) . . ?
C5 O1 La1 149.6(2) . . ?
C20 O2 La1 147.4(2) . . ?
C35 O3 La1 147.7(2) . . ?
C39 O4 La1 127.2(3) . . ?
C39 O4 C42 108.8(4) . . ?
C42 O4 La1 117.3(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.7(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 109.8(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 N2 113.2(4) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N3 C4 H4A 110.3 . . ?
N3 C4 H4B 110.3 . . ?
C3 C4 N3 107.1(5) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
O1 C5 C6 121.7(3) . . ?
O1 C5 C10 120.9(3) . . ?
C10 C5 C6 117.3(3) . . ?
C5 C6 C12 119.7(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C12 121.7(3) . . ?
C6 C7 H7 117.7 . . ?
C6 C7 C8 124.5(3) . . ?
C8 C7 H7 117.7 . . ?
C7 C8 C16 121.0(3) . . ?
C9 C8 C7 116.2(3) . . ?
C9 C8 C16 122.8(3) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C11 122.9(3) . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 C11 116.6(3) . . ?
N1 C11 C10 129.1(3) . . ?
N1 C11 H11 115.4 . . ?
C10 C11 H11 115.4 . . ?
C13 C12 C6 109.4(3) . . ?
C14 C12 C6 110.4(3) . . ?
C14 C12 C13 109.6(3) . . ?
C15 C12 C6 112.5(3) . . ?
C15 C12 C13 107.7(3) . . ?
C15 C12 C14 107.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C18 106.7(6) . . ?
C8 C16 C19A 109.8(7) . . ?
C17 C16 C8 110.3(6) . . ?
C17 C16 C18 111.2(7) . . ?
C17 C16 C19 109.4(7) . . ?
C19 C16 C8 113.2(7) . . ?
C19 C16 C18 106.0(9) . . ?
C17A C16 C8 108.9(6) . . ?
C17A C16 C19A 104.7(7) . . ?
C18A C16 C8 112.9(6) . . ?
C18A C16 C17A 115.1(7) . . ?
C18A C16 C19A 104.9(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O2 C20 C21 122.0(3) . . ?
O2 C20 C25 120.8(3) . . ?
C25 C20 C21 117.1(3) . . ?
C20 C21 C27 120.6(3) . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C27 121.6(3) . . ?
C21 C22 H22 117.2 . . ?
C21 C22 C23 125.5(3) . . ?
C23 C22 H22 117.2 . . ?
C22 C23 C31 120.6(3) . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 C31 123.6(3) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C26 124.0(3) . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 C26 114.9(3) . . ?
N3 C26 C25 129.0(4) . . ?
N3 C26 H26 115.5 . . ?
C25 C26 H26 115.5 . . ?
C21 C27 C29 109.2(3) . . ?
C21 C27 C30 111.8(3) . . ?
C28 C27 C21 110.7(3) . . ?
C28 C27 C29 109.8(3) . . ?
C28 C27 C30 107.8(4) . . ?
C30 C27 C29 107.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 C33 109.5(3) . . ?
C32 C31 C23 109.6(3) . . ?
C32 C31 C33 109.0(4) . . ?
C34 C31 C23 111.7(3) . . ?
C34 C31 C32 108.1(4) . . ?
C34 C31 C33 108.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 109.4(5) . . ?
O3 C35 C37 110.4(5) . . ?
O3 C35 C38 108.4(5) . . ?
O3 C35 C36A 110.1(5) . . ?
O3 C35 C37A 107.3(5) . . ?
O3 C35 C38A 108.6(5) . . ?
C36 C35 C37 116.1(8) . . ?
C36 C35 C38 106.7(8) . . ?
C37 C35 C38 105.4(8) . . ?
C36A C35 C37A 105.3(8) . . ?
C38A C35 C36A 114.5(8) . . ?
C38A C35 C37A 110.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O4 C39 H39A 110.7 . . ?
O4 C39 H39B 110.7 . . ?
O4 C39 C40 105.1(5) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40A 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 C39 103.7(4) . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 111.5 . . ?
C40 C41 H41B 111.5 . . ?
C40 C41 C42 101.4(4) . . ?
H41A C41 H41B 109.3 . . ?
C42 C41 H41A 111.5 . . ?
C42 C41 H41B 111.5 . . ?
O4 C42 C41 106.5(5) . . ?
O4 C42 H42A 110.4 . . ?
O4 C42 H42B 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 N1 2.761(3) . ?
La1 N2 2.745(3) . ?
La1 N3 2.681(4) . ?
La1 O1 2.357(2) . ?
La1 O2 2.346(2) . ?
La1 O3 2.201(2) . ?
La1 O4 2.671(3) . ?
N1 C1 1.475(4) . ?
N1 C11 1.278(4) . ?
N2 H2 0.885(18) . ?
N2 C2 1.471(5) . ?
N2 C3 1.482(6) . ?
N3 C4 1.495(6) . ?
N3 C26 1.263(5) . ?
O1 C5 1.304(4) . ?
O2 C20 1.311(4) . ?
O3 C35 1.418(4) . ?
O4 C39 1.434(6) . ?
O4 C42 1.445(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.494(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.434(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.437(5) . ?
C5 C10 1.421(5) . ?
C6 C7 1.380(5) . ?
C6 C12 1.537(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.404(5) . ?
C8 C9 1.375(5) . ?
C8 C16 1.544(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.403(5) . ?
C10 C11 1.458(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.534(5) . ?
C12 C14 1.534(5) . ?
C12 C15 1.526(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.529(10) . ?
C16 C18 1.550(11) . ?
C16 C19 1.540(11) . ?
C16 C17A 1.518(10) . ?
C16 C18A 1.505(11) . ?
C16 C19A 1.555(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20 C21 1.442(5) . ?
C20 C25 1.422(5) . ?
C21 C22 1.386(5) . ?
C21 C27 1.526(5) . ?
C22 H22 0.9400 . ?
C22 C23 1.404(5) . ?
C23 C24 1.369(5) . ?
C23 C31 1.535(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.403(5) . ?
C25 C26 1.446(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.526(6) . ?
C27 C29 1.541(6) . ?
C27 C30 1.540(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.534(6) . ?
C31 C33 1.539(6) . ?
C31 C34 1.529(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.506(11) . ?
C35 C37 1.541(10) . ?
C35 C38 1.561(11) . ?
C35 C36A 1.544(11) . ?
C35 C37A 1.560(11) . ?
C35 C38A 1.487(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
C37A H37D 0.9700 . ?
C37A H37E 0.9700 . ?
C37A H37F 0.9700 . ?
C38A H38D 0.9700 . ?
C38A H38E 0.9700 . ?
C38A H38F 0.9700 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C40 1.513(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.480(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.518(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
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La1 N1 C1 C2 24.8(4) . . . . ?
La1 N1 C11 C10 16.4(5) . . . . ?
La1 N2 C2 C1 60.2(3) . . . . ?
La1 N2 C3 C4 -37.1(5) . . . . ?
La1 N3 C4 C3 -56.2(5) . . . . ?
La1 N3 C26 C25 3.0(10) . . . . ?
La1 O1 C5 C6 -178.0(3) . . . . ?
La1 O1 C5 C10 0.3(6) . . . . ?
La1 O2 C20 C21 -179.5(3) . . . . ?
La1 O2 C20 C25 0.5(7) . . . . ?
La1 O3 C35 C36 -68.1(8) . . . . ?
La1 O3 C35 C37 162.9(7) . . . . ?
La1 O3 C35 C38 47.9(8) . . . . ?
La1 O3 C35 C36A -32.1(9) . . . . ?
La1 O3 C35 C37A -146.2(7) . . . . ?
La1 O3 C35 C38A 94.0(8) . . . . ?
La1 O4 C39 C40 163.8(3) . . . . ?
La1 O4 C42 C41 -143.3(3) . . . . ?
N1 C1 C2 N2 -57.2(4) . . . . ?
N2 C3 C4 N3 62.1(6) . . . . ?
O1 C5 C6 C7 -175.2(3) . . . . ?
O1 C5 C6 C12 5.1(4) . . . . ?
O1 C5 C10 C9 174.3(3) . . . . ?
O1 C5 C10 C11 -9.8(5) . . . . ?
O2 C20 C21 C22 -178.6(3) . . . . ?
O2 C20 C21 C27 -0.5(5) . . . . ?
O2 C20 C25 C24 178.6(4) . . . . ?
O2 C20 C25 C26 -0.3(7) . . . . ?
O4 C39 C40 C41 -32.8(6) . . . . ?
C1 N1 C11 C10 -171.9(3) . . . . ?
C2 N2 C3 C4 -159.9(4) . . . . ?
C3 N2 C2 C1 -175.1(3) . . . . ?
C4 N3 C26 C25 171.4(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C5 C6 C12 C13 58.8(4) . . . . ?
C5 C6 C12 C14 -61.9(4) . . . . ?
C5 C6 C12 C15 178.4(3) . . . . ?
C5 C10 C11 N1 -0.4(5) . . . . ?
C6 C5 C10 C9 -7.3(4) . . . . ?
C6 C5 C10 C11 168.5(3) . . . . ?
C6 C7 C8 C9 -3.4(5) . . . . ?
C6 C7 C8 C16 177.2(3) . . . . ?
C7 C6 C12 C13 -120.9(4) . . . . ?
C7 C6 C12 C14 118.4(4) . . . . ?
C7 C6 C12 C15 -1.3(5) . . . . ?
C7 C8 C9 C10 2.5(5) . . . . ?
C7 C8 C16 C17 -57.1(7) . . . . ?
C7 C8 C16 C18 63.8(7) . . . . ?
C7 C8 C16 C19 180.0(6) . . . . ?
C7 C8 C16 C17A -81.1(6) . . . . ?
C7 C8 C16 C18A 48.1(7) . . . . ?
C7 C8 C16 C19A 164.8(6) . . . . ?
C8 C9 C10 C5 2.9(5) . . . . ?
C8 C9 C10 C11 -173.2(3) . . . . ?
C9 C8 C16 C17 123.5(6) . . . . ?
C9 C8 C16 C18 -115.6(7) . . . . ?
C9 C8 C16 C19 0.5(7) . . . . ?
C9 C8 C16 C17A 99.5(6) . . . . ?
C9 C8 C16 C18A -131.3(7) . . . . ?
C9 C8 C16 C19A -14.6(7) . . . . ?
C9 C10 C11 N1 175.6(3) . . . . ?
C10 C5 C6 C7 6.4(4) . . . . ?
C10 C5 C6 C12 -173.3(3) . . . . ?
C11 N1 C1 C2 -147.9(3) . . . . ?
C12 C6 C7 C8 178.6(3) . . . . ?
C16 C8 C9 C10 -178.0(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C27 C28 58.7(5) . . . . ?
C20 C21 C27 C29 -62.4(4) . . . . ?
C20 C21 C27 C30 179.0(4) . . . . ?
C20 C25 C26 N3 -1.6(9) . . . . ?
C21 C20 C25 C24 -1.5(6) . . . . ?
C21 C20 C25 C26 179.7(4) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C21 C22 C23 C31 178.9(3) . . . . ?
C22 C21 C27 C28 -123.2(4) . . . . ?
C22 C21 C27 C29 115.7(4) . . . . ?
C22 C21 C27 C30 -2.9(5) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C31 C32 -54.5(5) . . . . ?
C22 C23 C31 C33 65.1(5) . . . . ?
C22 C23 C31 C34 -174.2(3) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
C23 C24 C25 C26 178.7(4) . . . . ?
C24 C23 C31 C32 126.5(4) . . . . ?
C24 C23 C31 C33 -114.0(4) . . . . ?
C24 C23 C31 C34 6.7(6) . . . . ?
C24 C25 C26 N3 179.5(6) . . . . ?
C25 C20 C21 C22 1.4(5) . . . . ?
C25 C20 C21 C27 179.6(3) . . . . ?
C26 N3 C4 C3 133.4(6) . . . . ?
C27 C21 C22 C23 -177.9(3) . . . . ?
C31 C23 C24 C25 -179.1(4) . . . . ?
C39 O4 C42 C41 10.2(6) . . . . ?
C39 C40 C41 C42 37.6(6) . . . . ?
C40 C41 C42 O4 -30.0(6) . . . . ?
C42 O4 C39 C40 13.7(6) . . . . ?
