#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:58:02 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290109 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570788.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_1570788
loop_
_publ_author_name
'Nodaraki, Lydia E.'
'Liu, Jingjing'
'Ariciu, Ana-Maria'
'Ortu, Fabrizio'
'Oakley, Meagan S.'
'Birnoschi, Letitia'
'Gransbury, Gemma K.'
'Cobb, Philip J.'
'Emerson-King, Jack'
'Chilton, Nicholas F.'
'Mills, David P.'
'McInnes, Eric J. L.'
'Tuna, Floriana'
_publ_section_title
;
 Metal-carbon bonding in early lanthanide substituted cyclopentadienyl
 complexes probed by pulsed EPR spectroscopy.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3003
_journal_page_last               3010
_journal_paper_doi               10.1039/d3sc06175b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C39 H63 Nd'
_chemical_formula_sum            'C39 H63 Nd'
_chemical_formula_weight         676.13
_chemical_name_systematic        Nd(Cptt)3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.394(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7938(3)
_cell_length_b                   19.4422(5)
_cell_length_c                   17.8596(5)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      3.6830
_cell_volume                     3630.28(18)
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  91.00   1.00    1.00    --   18.86  37.00  30.00   93
  2  ω     33.00  82.00   1.00    1.00    --   18.86  37.00 120.00   49
  3  ω     34.00  60.00   1.00    1.00    --   18.86 -99.00   0.00   26
  4  ω    -20.00  61.00   1.00    1.00    --   18.86 -99.00 -90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_recrystallization_method 'crystallised from hexane at -30 deg'
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.243
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0451
_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)+(0.0295P)²+1.9467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6434
_reflns_number_total             8287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06175b2.cif
_cod_data_source_block           1-Nd
_cod_depositor_comments
'Adding full bibliography for 1570788--1570789.cif.'
_cod_database_code               1570788
_manchester_internal_diff_code   adpm387
_manchester_internal_coll_client FO/JJL/DPM
_manchester_internal_coll_date   26/10/2016
_manchester_internal_process_date 26/10/2016
_manchester_internal_process_user FO
_manchester_internal_solution_date 26/10/2016
_manchester_internal_solution_user FO
_manchester_internal_refinement_date 24/08/20
_manchester_internal_refinement_user FO/PJC
_manchester_internal_validation_date 24/08/20
_manchester_internal_validation_user FO/PJC
_manchester_internal_archive_date 22/06/2023
_manchester_internal_archive_user FO
_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.
;
_shelx_estimated_absorpt_t_max   0.719
_shelx_estimated_absorpt_t_min   0.566
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C30(H30),
 C31(H31)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.82625(2) 0.21378(2) 0.92908(2) 0.01903(7) Uani 1 1 d . . . . .
C1 C 0.6156(3) 0.1540(2) 0.8144(2) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.7200(4) 0.1148(2) 0.8067(2) 0.0257(9) Uani 1 1 d . . . . .
H2 H 0.730636 0.067236 0.818768 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8068(4) 0.1544(2) 0.7789(2) 0.0253(9) Uani 1 1 d . . . . .
C4 C 0.7572(4) 0.2227(2) 0.7719(2) 0.0264(9) Uani 1 1 d . . . . .
H4 H 0.796169 0.261719 0.755149 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6403(4) 0.2226(2) 0.7939(2) 0.0281(9) Uani 1 1 d . . . . .
H5 H 0.587429 0.261502 0.794918 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4852(4) 0.1249(2) 0.8172(2) 0.0293(10) Uani 1 1 d . . . . .
C7 C 0.4043(4) 0.1767(3) 0.8496(3) 0.0485(13) Uani 1 1 d . . . . .
H7A H 0.443528 0.184366 0.904622 0.073 Uiso 1 1 calc R U . . .
H7B H 0.317689 0.158473 0.843193 0.073 Uiso 1 1 calc R U . . .
H7C H 0.400255 0.220359 0.821620 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4951(4) 0.0599(3) 0.8655(3) 0.0499(14) Uani 1 1 d . . . . .
H8A H 0.544510 0.025192 0.845484 0.075 Uiso 1 1 calc R U . . .
H8B H 0.409162 0.042065 0.862753 0.075 Uiso 1 1 calc R U . . .
H8C H 0.538082 0.070368 0.919327 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4156(4) 0.1082(3) 0.7341(3) 0.0531(15) Uani 1 1 d . . . . .
H9A H 0.407622 0.150054 0.702695 0.080 Uiso 1 1 calc R U . . .
H9B H 0.330272 0.090228 0.732756 0.080 Uiso 1 1 calc R U . . .
H9C H 0.464182 0.073594 0.713423 0.080 Uiso 1 1 calc R U . . .
C10 C 0.9068(4) 0.1265(2) 0.7387(2) 0.0295(10) Uani 1 1 d . . . . .
C11 C 0.9696(5) 0.0609(3) 0.7758(3) 0.0510(14) Uani 1 1 d . . . . .
H11A H 1.020911 0.071002 0.828060 0.076 Uiso 1 1 calc R U . . .
H11B H 1.024944 0.042249 0.744737 0.076 Uiso 1 1 calc R U . . .
H11C H 0.903460 0.027132 0.778456 0.076 Uiso 1 1 calc R U . . .
C12 C 0.8345(5) 0.1093(3) 0.6549(2) 0.0480(13) Uani 1 1 d . . . . .
H12A H 0.766546 0.075960 0.655448 0.072 Uiso 1 1 calc R U . . .
H12B H 0.894156 0.089554 0.627400 0.072 Uiso 1 1 calc R U . . .
H12C H 0.796696 0.151336 0.628596 0.072 Uiso 1 1 calc R U . . .
C13 C 1.0093(5) 0.1795(3) 0.7364(3) 0.0567(14) Uani 1 1 d . . . . .
H13A H 0.969339 0.220492 0.708695 0.085 Uiso 1 1 calc R U . . .
H13B H 1.070319 0.160017 0.709696 0.085 Uiso 1 1 calc R U . . .
H13C H 1.054286 0.192082 0.789280 0.085 Uiso 1 1 calc R U . . .
C14 C 0.7438(4) 0.3482(2) 0.9596(2) 0.0264(9) Uani 1 1 d . . . . .
C15 C 0.8017(4) 0.3609(2) 0.8999(3) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.756531 0.376085 0.850074 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9330(4) 0.3490(2) 0.9207(2) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.9592(4) 0.3259(2) 0.9991(2) 0.0288(9) Uani 1 1 d . . . . .
H17 H 1.040700 0.312871 1.030074 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8444(4) 0.3258(2) 1.0228(2) 0.0284(9) Uani 1 1 d . . . . .
H18 H 0.835389 0.312919 1.072456 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6108(4) 0.3691(2) 0.9657(2) 0.0287(9) Uani 1 1 d . . . . .
C20 C 0.6277(5) 0.4287(3) 1.0230(3) 0.0554(15) Uani 1 1 d . . . . .
H20A H 0.682971 0.414200 1.072721 0.083 Uiso 1 1 calc R U . . .
H20B H 0.544029 0.442403 1.030144 0.083 Uiso 1 1 calc R U . . .
H20C H 0.666969 0.467755 1.002918 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5442(4) 0.3109(3) 0.9967(3) 0.0565(15) Uani 1 1 d . . . . .
H21A H 0.539442 0.270446 0.963375 0.085 Uiso 1 1 calc R U . . .
H21B H 0.457559 0.325297 0.997614 0.085 Uiso 1 1 calc R U . . .
H21C H 0.592528 0.299312 1.049300 0.085 Uiso 1 1 calc R U . . .
C22 C 0.5262(4) 0.3929(3) 0.8878(3) 0.0482(13) Uani 1 1 d . . . . .
H22A H 0.569276 0.429967 0.867028 0.072 Uiso 1 1 calc R U . . .
H22B H 0.444348 0.409634 0.895066 0.072 Uiso 1 1 calc R U . . .
H22C H 0.510771 0.354159 0.851471 0.072 Uiso 1 1 calc R U . . .
C23 C 1.0333(4) 0.3756(2) 0.8815(2) 0.0313(10) Uani 1 1 d . . . . .
C24 C 0.9778(4) 0.3862(3) 0.7948(3) 0.0476(13) Uani 1 1 d . . . . .
H24A H 0.952138 0.341631 0.770085 0.071 Uiso 1 1 calc R U . . .
H24B H 1.042575 0.407197 0.772188 0.071 Uiso 1 1 calc R U . . .
H24C H 0.902991 0.416432 0.786592 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1492(5) 0.3283(3) 0.8926(3) 0.0701(18) Uani 1 1 d . . . . .
H25A H 1.193985 0.326738 0.947499 0.105 Uiso 1 1 calc R U . . .
H25B H 1.207223 0.345934 0.862697 0.105 Uiso 1 1 calc R U . . .
H25C H 1.120949 0.281928 0.874706 0.105 Uiso 1 1 calc R U . . .
C26 C 1.0776(6) 0.4460(3) 0.9163(3) 0.075(2) Uani 1 1 d . . . . .
H26A H 1.003586 0.476525 0.910185 0.113 Uiso 1 1 calc R U . . .
H26B H 1.138331 0.465752 0.889567 0.113 Uiso 1 1 calc R U . . .
H26C H 1.119345 0.440688 0.971339 0.113 Uiso 1 1 calc R U . . .
C27 C 0.8310(3) 0.1383(2) 1.0687(2) 0.0216(8) Uani 1 1 d . . . . .
C28 C 0.9555(3) 0.1661(2) 1.0824(2) 0.0243(9) Uani 1 1 d . . . . .
H28 H 0.989161 0.200062 1.120167 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0234(3) 0.1363(2) 1.0322(2) 0.0226(8) Uani 1 1 d . . . . .
C30 C 0.9369(3) 0.0908(2) 0.9838(2) 0.0233(9) Uani 1 1 d . . . . .
H30 H 0.954915 0.063601 0.943584 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8194(3) 0.09223(19) 1.0050(2) 0.0225(8) Uani 1 1 d . . . . .
H31 H 0.744957 0.066803 0.981012 0.027 Uiso 1 1 calc R U . . .
C32 C 0.7450(4) 0.1375(2) 1.1240(2) 0.0241(9) Uani 1 1 d . . . . .
C33 C 0.7920(4) 0.0769(2) 1.1799(2) 0.0334(10) Uani 1 1 d . . . . .
H33A H 0.782970 0.033812 1.150545 0.050 Uiso 1 1 calc R U . . .
H33B H 0.740789 0.074529 1.218064 0.050 Uiso 1 1 calc R U . . .
H33C H 0.882131 0.083933 1.206461 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6049(4) 0.1263(2) 1.0842(2) 0.0356(11) Uani 1 1 d . . . . .
H34A H 0.575197 0.163188 1.046675 0.053 Uiso 1 1 calc R U . . .
H34B H 0.554325 0.126529 1.122833 0.053 Uiso 1 1 calc R U . . .
H34C H 0.594619 0.081857 1.057416 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7607(4) 0.2032(2) 1.1737(2) 0.0351(11) Uani 1 1 d . . . . .
H35A H 0.851359 0.210012 1.199131 0.053 Uiso 1 1 calc R U . . .
H35B H 0.711959 0.198467 1.213002 0.053 Uiso 1 1 calc R U . . .
H35C H 0.728750 0.242811 1.140675 0.053 Uiso 1 1 calc R U . . .
C36 C 1.1681(3) 0.1355(2) 1.0449(2) 0.0221(8) Uani 1 1 d . . . . .
C37 C 1.2079(4) 0.1090(3) 0.9745(3) 0.0419(12) Uani 1 1 d . . . . .
H37A H 1.170219 0.063533 0.960513 0.063 Uiso 1 1 calc R U . . .
H37B H 1.301375 0.105597 0.986344 0.063 Uiso 1 1 calc R U . . .
H37C H 1.177945 0.140843 0.931246 0.063 Uiso 1 1 calc R U . . .
C38 C 1.2191(4) 0.0853(2) 1.1123(2) 0.0380(11) Uani 1 1 d . . . . .
H38A H 1.194484 0.101647 1.158474 0.057 Uiso 1 1 calc R U . . .
H38B H 1.312546 0.082857 1.122975 0.057 Uiso 1 1 calc R U . . .
H38C H 1.182677 0.039548 1.098292 0.057 Uiso 1 1 calc R U . . .
C39 C 1.2294(4) 0.2052(2) 1.0683(3) 0.0381(11) Uani 1 1 d . . . . .
H39A H 1.205719 0.236963 1.024494 0.057 Uiso 1 1 calc R U . . .
H39B H 1.322601 0.200060 1.083694 0.057 Uiso 1 1 calc R U . . .
H39C H 1.199331 0.223385 1.111834 0.057 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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 14 1 0.1438
1 -21 15 0.1539
-1 21 -15 0.1721
-8 12 -15 0.2040
-9 -22 8 0.1481
4 -26 -3 0.0921
0 -27 -5 0.1049
-12 14 -5 0.2141
8 18 9 0.1420
0 27 6 0.1360
-4 27 3 0.1592
13 -5 -18 0.0965
1 -7 -24 0.1417
-1 7 24 0.1519
14 -3 -13 0.1092
-12 -14 11 0.1660
0 13 -22 0.1627
12 14 -12 0.1209
3 27 -2 0.1252
-1 27 -4 0.1495
-7 9 23 0.1618
-15 5 10 0.1971
0 -8 24 0.1637
-12 -11 16 0.1680
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
C3 Nd1 C1 47.03(11) . . ?
C3 Nd1 C16 104.73(12) . . ?
C3 Nd1 C27 125.69(12) . . ?
C4 Nd1 C1 48.11(11) . . ?
C4 Nd1 C3 29.31(11) . . ?
C4 Nd1 C5 29.97(12) . . ?
C4 Nd1 C14 96.87(12) . . ?
C4 Nd1 C16 84.21(12) . . ?
C4 Nd1 C17 113.46(12) . . ?
C4 Nd1 C27 149.91(11) . . ?
C4 Nd1 C29 131.58(12) . . ?
C4 Nd1 C30 113.97(12) . . ?
C4 Nd1 C31 122.14(12) . . ?
C5 Nd1 C1 29.17(11) . . ?
C5 Nd1 C3 48.33(12) . . ?
C5 Nd1 C14 85.16(12) . . ?
C5 Nd1 C16 96.42(12) . . ?
C5 Nd1 C17 122.67(12) . . ?
C5 Nd1 C27 130.34(11) . . ?
C5 Nd1 C29 149.75(12) . . ?
C5 Nd1 C30 121.91(12) . . ?
C5 Nd1 C31 112.83(12) . . ?
C14 Nd1 C1 105.95(11) . . ?
C14 Nd1 C3 126.18(11) . . ?
C14 Nd1 C16 47.51(11) . . ?
C14 Nd1 C27 103.89(11) . . ?
C14 Nd1 C29 125.04(11) . . ?
C16 Nd1 C1 125.56(11) . . ?
C17 Nd1 C1 150.80(11) . . ?
C17 Nd1 C3 130.83(12) . . ?
C17 Nd1 C14 48.44(11) . . ?
C17 Nd1 C16 29.29(11) . . ?
C17 Nd1 C27 96.63(12) . . ?
C17 Nd1 C29 84.49(11) . . ?
C17 Nd1 C30 113.56(12) . . ?
C18 Nd1 C1 132.76(12) . . ?
C18 Nd1 C3 150.49(12) . . ?
C18 Nd1 C4 122.78(12) . . ?
C18 Nd1 C5 114.65(12) . . ?
C18 Nd1 C14 29.50(11) . . ?
C18 Nd1 C16 48.35(12) . . ?
C18 Nd1 C17 29.82(12) . . ?
C18 Nd1 C27 83.82(12) . . ?
C18 Nd1 C29 95.54(11) . . ?
C18 Nd1 C30 121.32(12) . . ?
C18 Nd1 C31 113.13(12) . . ?
C27 Nd1 C1 104.43(11) . . ?
C27 Nd1 C16 125.88(11) . . ?
C29 Nd1 C1 124.68(11) . . ?
C29 Nd1 C3 104.96(11) . . ?
C29 Nd1 C16 105.60(11) . . ?
C29 Nd1 C27 47.69(10) . . ?
C30 Nd1 C1 95.60(11) . . ?
C30 Nd1 C3 84.66(11) . . ?
C30 Nd1 C14 149.16(11) . . ?
C30 Nd1 C16 131.92(11) . . ?
C30 Nd1 C27 48.34(11) . . ?
C30 Nd1 C29 29.09(11) . . ?
C31 Nd1 C1 83.72(11) . . ?
C31 Nd1 C3 96.38(11) . . ?
C31 Nd1 C14 130.37(12) . . ?
C31 Nd1 C16 150.71(11) . . ?
C31 Nd1 C17 122.52(12) . . ?
C31 Nd1 C27 29.31(11) . . ?
C31 Nd1 C29 48.36(11) . . ?
C31 Nd1 C30 29.86(11) . . ?
C2 C1 Nd1 77.2(2) . . ?
C2 C1 C5 106.1(4) . . ?
C2 C1 C6 125.0(4) . . ?
C5 C1 Nd1 69.0(2) . . ?
C5 C1 C6 126.0(3) . . ?
C6 C1 Nd1 133.9(3) . . ?
Nd1 C2 H2 117.9 . . ?
C1 C2 Nd1 75.1(2) . . ?
C1 C2 H2 124.3 . . ?
C1 C2 C3 111.3(4) . . ?
C3 C2 Nd1 74.3(2) . . ?
C3 C2 H2 124.3 . . ?
C2 C3 Nd1 77.9(2) . . ?
C2 C3 C4 106.0(4) . . ?
C2 C3 C10 125.7(4) . . ?
C4 C3 Nd1 69.4(2) . . ?
C4 C3 C10 125.4(4) . . ?
C10 C3 Nd1 132.8(2) . . ?
Nd1 C4 H4 110.2 . . ?
C3 C4 Nd1 81.3(2) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Nd1 75.3(2) . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 H4 125.8 . . ?
Nd1 C5 H5 110.3 . . ?
C1 C5 Nd1 81.8(2) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Nd1 74.7(2) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 H5 126.0 . . ?
C1 C6 C7 112.5(3) . . ?
C8 C6 C1 113.0(3) . . ?
C8 C6 C7 107.3(4) . . ?
C8 C6 C9 108.9(4) . . ?
C9 C6 C1 106.4(4) . . ?
C9 C6 C7 108.5(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C12 106.6(3) . . ?
C11 C10 C3 112.5(4) . . ?
C11 C10 C12 107.7(4) . . ?
C11 C10 C13 109.4(4) . . ?
C13 C10 C3 112.0(4) . . ?
C13 C10 C12 108.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Nd1 78.2(2) . . ?
C15 C14 C18 105.2(3) . . ?
C15 C14 C19 128.4(4) . . ?
C18 C14 Nd1 70.1(2) . . ?
C18 C14 C19 124.9(4) . . ?
C19 C14 Nd1 127.0(3) . . ?
Nd1 C15 H15 118.5 . . ?
C14 C15 Nd1 74.1(2) . . ?
C14 C15 H15 123.5 . . ?
C14 C15 C16 112.9(4) . . ?
C16 C15 Nd1 75.4(2) . . ?
C16 C15 H15 123.5 . . ?
C15 C16 Nd1 76.8(2) . . ?
C15 C16 C17 104.7(4) . . ?
C15 C16 C23 128.0(4) . . ?
C17 C16 Nd1 69.4(2) . . ?
C17 C16 C23 124.6(3) . . ?
C23 C16 Nd1 132.3(3) . . ?
Nd1 C17 H17 111.0 . . ?
C16 C17 Nd1 81.3(2) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 Nd1 74.6(2) . . ?
C18 C17 C16 108.7(3) . . ?
C18 C17 H17 125.6 . . ?
Nd1 C18 H18 110.8 . . ?
C14 C18 Nd1 80.4(2) . . ?
C14 C18 H18 125.8 . . ?
C17 C18 Nd1 75.6(2) . . ?
C17 C18 C14 108.4(4) . . ?
C17 C18 H18 125.8 . . ?
C14 C19 C20 107.0(3) . . ?
C14 C19 C22 112.1(4) . . ?
C20 C19 C22 108.9(4) . . ?
C21 C19 C14 111.6(3) . . ?
C21 C19 C20 108.0(4) . . ?
C21 C19 C22 109.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 111.6(3) . . ?
C16 C23 C25 113.0(4) . . ?
C16 C23 C26 107.7(4) . . ?
C24 C23 C26 107.2(4) . . ?
C25 C23 C24 108.4(4) . . ?
C25 C23 C26 108.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Nd1 76.5(2) . . ?
C28 C27 C31 105.6(3) . . ?
C28 C27 C32 127.1(3) . . ?
C31 C27 Nd1 69.6(2) . . ?
C31 C27 C32 124.4(3) . . ?
C32 C27 Nd1 133.5(2) . . ?
Nd1 C28 H28 117.2 . . ?
C27 C28 Nd1 75.2(2) . . ?
C27 C28 H28 124.6 . . ?
C27 C28 C29 110.8(3) . . ?
C29 C28 Nd1 74.7(2) . . ?
C29 C28 H28 124.6 . . ?
C28 C29 Nd1 76.9(2) . . ?
C28 C29 C30 106.0(3) . . ?
C28 C29 C36 125.7(3) . . ?
C30 C29 Nd1 70.4(2) . . ?
C30 C29 C36 125.6(4) . . ?
C36 C29 Nd1 132.1(3) . . ?
Nd1 C30 H30 111.6 . . ?
C29 C30 Nd1 80.5(2) . . ?
C29 C30 H30 125.6 . . ?
C31 C30 Nd1 74.8(2) . . ?
C31 C30 C29 108.9(4) . . ?
C31 C30 H30 125.6 . . ?
Nd1 C31 H31 110.5 . . ?
C27 C31 Nd1 81.1(2) . . ?
C27 C31 H31 125.7 . . ?
C30 C31 Nd1 75.4(2) . . ?
C30 C31 C27 108.6(3) . . ?
C30 C31 H31 125.7 . . ?
C27 C32 C33 105.9(3) . . ?
C27 C32 C34 113.4(3) . . ?
C27 C32 C35 111.7(3) . . ?
C34 C32 C33 108.8(3) . . ?
C34 C32 C35 110.0(3) . . ?
C35 C32 C33 106.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C38 106.1(3) . . ?
C37 C36 C29 111.8(3) . . ?
C37 C36 C38 108.2(3) . . ?
C37 C36 C39 109.7(4) . . ?
C39 C36 C29 113.1(3) . . ?
C39 C36 C38 107.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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
Nd1 C1 2.898(4) . ?
Nd1 C3 2.879(4) . ?
Nd1 C4 2.726(4) . ?
Nd1 C5 2.734(4) . ?
Nd1 C14 2.856(4) . ?
Nd1 C16 2.889(4) . ?
Nd1 C17 2.736(4) . ?
Nd1 C18 2.723(4) . ?
Nd1 C27 2.883(4) . ?
Nd1 C29 2.870(3) . ?
Nd1 C30 2.743(4) . ?
Nd1 C31 2.735(4) . ?
C1 C2 1.395(5) . ?
C1 C5 1.427(5) . ?
C1 C6 1.529(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(5) . ?
C3 C4 1.426(5) . ?
C3 C10 1.537(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.538(6) . ?
C6 C8 1.519(6) . ?
C6 C9 1.521(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.517(6) . ?
C10 C12 1.543(5) . ?
C10 C13 1.519(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(5) . ?
C14 C18 1.426(5) . ?
C14 C19 1.522(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 C17 1.429(5) . ?
C16 C23 1.519(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.528(6) . ?
C19 C21 1.518(6) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.529(6) . ?
C23 C25 1.525(6) . ?
C23 C26 1.529(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.412(5) . ?
C27 C31 1.429(5) . ?
C27 C32 1.515(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(5) . ?
C29 C30 1.415(5) . ?
C29 C36 1.522(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.545(5) . ?
C32 C34 1.519(5) . ?
C32 C35 1.540(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.516(5) . ?
C36 C38 1.541(5) . ?
C36 C39 1.519(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 C1 C2 C3 -66.1(3) . . . . ?
Nd1 C1 C5 C4 70.9(3) . . . . ?
Nd1 C1 C6 C7 55.8(5) . . . . ?
Nd1 C1 C6 C8 -66.0(5) . . . . ?
Nd1 C1 C6 C9 174.5(3) . . . . ?
Nd1 C2 C3 C4 -64.1(2) . . . . ?
Nd1 C2 C3 C10 134.6(4) . . . . ?
Nd1 C3 C4 C5 -71.3(3) . . . . ?
Nd1 C3 C10 C11 68.3(5) . . . . ?
Nd1 C3 C10 C12 -173.9(3) . . . . ?
Nd1 C3 C10 C13 -55.4(5) . . . . ?
Nd1 C4 C5 C1 -75.8(3) . . . . ?
Nd1 C14 C15 C16 -66.1(3) . . . . ?
Nd1 C14 C18 C17 71.2(3) . . . . ?
Nd1 C14 C19 C20 149.1(3) . . . . ?
Nd1 C14 C19 C21 31.1(5) . . . . ?
Nd1 C14 C19 C22 -91.6(4) . . . . ?
Nd1 C15 C16 C17 -64.2(3) . . . . ?
Nd1 C15 C16 C23 134.0(4) . . . . ?
Nd1 C16 C17 C18 -70.4(3) . . . . ?
Nd1 C16 C23 C24 78.8(5) . . . . ?
Nd1 C16 C23 C25 -43.6(5) . . . . ?
Nd1 C16 C23 C26 -163.9(3) . . . . ?
Nd1 C17 C18 C14 -74.5(3) . . . . ?
Nd1 C27 C28 C29 -66.9(3) . . . . ?
Nd1 C27 C31 C30 71.2(3) . . . . ?
Nd1 C27 C32 C33 171.6(3) . . . . ?
Nd1 C27 C32 C34 52.4(5) . . . . ?
Nd1 C27 C32 C35 -72.6(4) . . . . ?
Nd1 C28 C29 C30 -64.9(2) . . . . ?
Nd1 C28 C29 C36 132.9(4) . . . . ?
Nd1 C29 C30 C31 -70.2(3) . . . . ?
Nd1 C29 C36 C37 -65.5(5) . . . . ?
Nd1 C29 C36 C38 176.7(3) . . . . ?
Nd1 C29 C36 C39 59.0(5) . . . . ?
Nd1 C30 C31 C27 -75.1(3) . . . . ?
C1 C2 C3 Nd1 66.6(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C1 C2 C3 C10 -158.8(3) . . . . ?
C2 C1 C5 Nd1 -69.0(3) . . . . ?
C2 C1 C5 C4 1.9(4) . . . . ?
C2 C1 C6 C7 163.0(4) . . . . ?
C2 C1 C6 C8 41.3(6) . . . . ?
C2 C1 C6 C9 -78.2(5) . . . . ?
C2 C3 C4 Nd1 70.1(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C10 C11 -40.0(5) . . . . ?
C2 C3 C10 C12 77.8(5) . . . . ?
C2 C3 C10 C13 -163.7(4) . . . . ?
C3 C4 C5 Nd1 75.4(3) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C4 C3 C10 C11 162.3(4) . . . . ?
C4 C3 C10 C12 -79.9(5) . . . . ?
C4 C3 C10 C13 38.6(5) . . . . ?
C5 C1 C2 Nd1 63.4(2) . . . . ?
C5 C1 C2 C3 -2.7(4) . . . . ?
C5 C1 C6 C7 -39.1(6) . . . . ?
C5 C1 C6 C8 -160.8(4) . . . . ?
C5 C1 C6 C9 79.7(5) . . . . ?
C6 C1 C2 Nd1 -135.1(4) . . . . ?
C6 C1 C2 C3 158.8(4) . . . . ?
C6 C1 C5 Nd1 129.7(4) . . . . ?
C6 C1 C5 C4 -159.4(4) . . . . ?
C10 C3 C4 Nd1 -128.6(3) . . . . ?
C10 C3 C4 C5 160.1(3) . . . . ?
C14 C15 C16 Nd1 65.3(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C14 C15 C16 C23 -160.8(4) . . . . ?
C15 C14 C18 Nd1 -71.0(3) . . . . ?
C15 C14 C18 C17 0.1(5) . . . . ?
C15 C14 C19 C20 -105.2(5) . . . . ?
C15 C14 C19 C21 136.8(5) . . . . ?
C15 C14 C19 C22 14.1(6) . . . . ?
C15 C16 C17 Nd1 69.5(3) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C15 C16 C23 C24 -29.9(6) . . . . ?
C15 C16 C23 C25 -152.3(5) . . . . ?
C15 C16 C23 C26 87.5(5) . . . . ?
C16 C17 C18 Nd1 75.0(3) . . . . ?
C16 C17 C18 C14 0.5(5) . . . . ?
C17 C16 C23 C24 171.7(4) . . . . ?
C17 C16 C23 C25 49.3(6) . . . . ?
C17 C16 C23 C26 -70.9(5) . . . . ?
C18 C14 C15 Nd1 65.3(3) . . . . ?
C18 C14 C15 C16 -0.7(5) . . . . ?
C18 C14 C19 C20 58.8(5) . . . . ?
C18 C14 C19 C21 -59.2(6) . . . . ?
C18 C14 C19 C22 178.1(4) . . . . ?
C19 C14 C15 Nd1 -128.2(4) . . . . ?
C19 C14 C15 C16 165.7(4) . . . . ?
C19 C14 C18 Nd1 121.9(4) . . . . ?
C19 C14 C18 C17 -166.9(4) . . . . ?
C23 C16 C17 Nd1 -127.9(4) . . . . ?
C23 C16 C17 C18 161.7(4) . . . . ?
C27 C28 C29 Nd1 67.2(3) . . . . ?
C27 C28 C29 C30 2.3(4) . . . . ?
C27 C28 C29 C36 -159.8(4) . . . . ?
C28 C27 C31 Nd1 -68.8(3) . . . . ?
C28 C27 C31 C30 2.4(4) . . . . ?
C28 C27 C32 C33 -80.2(5) . . . . ?
C28 C27 C32 C34 160.7(4) . . . . ?
C28 C27 C32 C35 35.7(5) . . . . ?
C28 C29 C30 Nd1 69.4(3) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C28 C29 C36 C37 -171.5(4) . . . . ?
C28 C29 C36 C38 70.8(5) . . . . ?
C28 C29 C36 C39 -47.0(5) . . . . ?
C29 C30 C31 Nd1 74.1(3) . . . . ?
C29 C30 C31 C27 -1.0(4) . . . . ?
C30 C29 C36 C37 29.7(5) . . . . ?
C30 C29 C36 C38 -88.0(5) . . . . ?
C30 C29 C36 C39 154.2(4) . . . . ?
C31 C27 C28 Nd1 64.0(2) . . . . ?
C31 C27 C28 C29 -2.9(4) . . . . ?
C31 C27 C32 C33 77.7(4) . . . . ?
C31 C27 C32 C34 -41.5(5) . . . . ?
C31 C27 C32 C35 -166.5(3) . . . . ?
C32 C27 C28 Nd1 -134.9(4) . . . . ?
C32 C27 C28 C29 158.2(4) . . . . ?
C32 C27 C31 Nd1 129.4(3) . . . . ?
C32 C27 C31 C30 -159.4(3) . . . . ?
C36 C29 C30 Nd1 -128.4(4) . . . . ?
C36 C29 C30 C31 161.4(3) . . . . ?
