#------------------------------------------------------------------------------
#$Date: 2022-03-12 01:53:35 +0200 (Sat, 12 Mar 2022) $
#$Revision: 273670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709744.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_7709744
loop_
_publ_author_name
'Jin, Da'
'Sun, Xiaofei'
'Hinz, Alexander'
'Roesky, Peter W.'
_publ_section_title
;
 Rare-earth metal complexes with redox-active formazanate ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00456A
_journal_year                    2022
_chemical_formula_moiety         'C43 H53 N4 Sm'
_chemical_formula_sum            'C43 H53 N4 Sm'
_chemical_formula_weight         776.24
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.217(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8627(11)
_cell_length_b                   10.1803(5)
_cell_length_c                   17.1284(8)
_cell_measurement_reflns_used    23038
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.36
_cell_volume                     3764.5(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details
;
 321 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.061
_diffrn_reflns_theta_min         2.212
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8188
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0628
_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)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1696
_reflns_d_resolution_high        0.707
_reflns_d_resolution_low         9.209
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              23
_reflns_limit_h_min              -22
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              26
_reflns_limit_l_min              -31
_reflns_number_gt                6259
_reflns_number_total             9548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00456a4.cif
_cod_data_source_block           jd068
_cod_database_code               7709744
_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   0.844
_shelx_estimated_absorpt_t_min   0.721
_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. Restrained distances
 C5-C8A \\sim C5-C8B
 with sigma of 0.02
 C8A-C11A \\sim C8B-C10B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C11B
 with sigma of 0.02
 C11A-C9A \\sim C10B-C11B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C9B
 with sigma of 0.02
 C9A-C10A \\sim C11B-C9B
 with sigma of 0.04
 C11A-C10A \\sim C10B-C9B
 with sigma of 0.04
 C5-C11A \\sim C5-C10B
 with sigma of 0.04
 C5-C9A \\sim C5-C11B
 with sigma of 0.04
 C5-C10A \\sim C5-C9B
 with sigma of 0.04
3. Others
 Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
4.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC), C10A(H10A,H10B,H10C), C10B(H10D,
 H10E,H10F), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C25(H25A,H25B,H25C),
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Sm Sm 0.79857(2) 0.51752(3) 0.71739(2) 0.02841(11) Uani 1 1 d . . . . .
N1 N 0.7864(2) 0.2987(4) 0.7750(3) 0.0313(10) Uani 1 1 d . . . . .
N2 N 0.7391(2) 0.2208(4) 0.7649(3) 0.0327(10) Uani 1 1 d . . . . .
N3 N 0.6577(2) 0.3478(4) 0.6608(3) 0.0336(11) Uani 1 1 d . . . . .
N4 N 0.6883(2) 0.4533(4) 0.6584(3) 0.0301(10) Uani 1 1 d . . . . .
C1 C 0.6830(3) 0.2462(5) 0.7111(3) 0.0310(12) Uani 1 1 d . . . . .
C2 C 0.6369(3) 0.1391(5) 0.7044(3) 0.0309(12) Uani 1 1 d . . . . .
C3 C 0.6375(3) 0.0622(5) 0.7719(3) 0.0332(12) Uani 1 1 d . . . . .
H3 H 0.669232 0.075248 0.823437 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5933(3) -0.0318(5) 0.7656(4) 0.0361(13) Uani 1 1 d . . . . .
H4 H 0.594783 -0.080974 0.813324 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5461(3) -0.0578(6) 0.6913(4) 0.0351(13) Uani 1 1 d D . . . .
C6 C 0.5472(3) 0.0164(6) 0.6227(4) 0.0397(14) Uani 1 1 d . . . . .
H6 H 0.516781 0.000248 0.570376 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5910(3) 0.1114(5) 0.6292(3) 0.0375(14) Uani 1 1 d . . . . .
H7 H 0.590006 0.159803 0.581377 0.045 Uiso 1 1 calc R U . . .
C8A C 0.4964(6) -0.1615(12) 0.6852(7) 0.031(11) Uani 0.536(9) 1 d D . P A 1
C8B C 0.4946(7) -0.1579(14) 0.6831(11) 0.047(15) Uani 0.464(9) 1 d D . P A 2
C9A C 0.5027(6) -0.2737(10) 0.6283(8) 0.048(3) Uani 0.536(9) 1 d D . P A 1
H9AA H 0.496005 -0.239260 0.572571 0.072 Uiso 0.536(9) 1 calc R U P A 1
H9AB H 0.471755 -0.341616 0.625904 0.072 Uiso 0.536(9) 1 calc R U P A 1
H9AC H 0.544284 -0.311845 0.650045 0.072 Uiso 0.536(9) 1 calc R U P A 1
C9B C 0.4501(6) -0.1742(13) 0.5928(7) 0.042(3) Uani 0.464(9) 1 d D . P A 2
H9BA H 0.435160 -0.087735 0.569646 0.062 Uiso 0.464(9) 1 calc R U P A 2
H9BB H 0.414826 -0.229124 0.592505 0.062 Uiso 0.464(9) 1 calc R U P A 2
H9BC H 0.472344 -0.216129 0.559346 0.062 Uiso 0.464(9) 1 calc R U P A 2
C10A C 0.4305(6) -0.1006(12) 0.6487(10) 0.064(4) Uani 0.536(9) 1 d D . P A 1
H10A H 0.426722 -0.025924 0.682834 0.097 Uiso 0.536(9) 1 calc R U P A 1
H10B H 0.399354 -0.166980 0.648206 0.097 Uiso 0.536(9) 1 calc R U P A 1
H10C H 0.423976 -0.070510 0.592100 0.097 Uiso 0.536(9) 1 calc R U P A 1
C10B C 0.4562(6) -0.1129(15) 0.7359(8) 0.047(4) Uani 0.464(9) 1 d D . P A 2
H10D H 0.483285 -0.101309 0.793169 0.071 Uiso 0.464(9) 1 calc R U P A 2
H10E H 0.424617 -0.179051 0.733831 0.071 Uiso 0.464(9) 1 calc R U P A 2
H10F H 0.436036 -0.029198 0.714566 0.071 Uiso 0.464(9) 1 calc R U P A 2
C11A C 0.5013(6) -0.2232(13) 0.7688(7) 0.053(4) Uani 0.536(9) 1 d D . P A 1
H11A H 0.542951 -0.259762 0.794299 0.079 Uiso 0.536(9) 1 calc R U P A 1
H11B H 0.470563 -0.293436 0.760408 0.079 Uiso 0.536(9) 1 calc R U P A 1
H11C H 0.493659 -0.155865 0.805144 0.079 Uiso 0.536(9) 1 calc R U P A 1
C11B C 0.5246(7) -0.2927(12) 0.7119(10) 0.055(5) Uani 0.464(9) 1 d D . P A 2
H11D H 0.553137 -0.314033 0.681798 0.083 Uiso 0.464(9) 1 calc R U P A 2
H11E H 0.492276 -0.360056 0.700852 0.083 Uiso 0.464(9) 1 calc R U P A 2
H11F H 0.547465 -0.289591 0.771324 0.083 Uiso 0.464(9) 1 calc R U P A 2
C12 C 0.8402(3) 0.2472(5) 0.8357(3) 0.0305(12) Uani 1 1 d . . . . .
C13 C 0.8974(3) 0.2967(6) 0.8393(3) 0.0359(13) Uani 1 1 d . . . . .
H13 H 0.899227 0.363592 0.801532 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9515(3) 0.2524(6) 0.8955(4) 0.0408(14) Uani 1 1 d . . . . .
H14 H 0.989974 0.288056 0.895957 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9502(3) 0.1562(6) 0.9514(4) 0.0401(14) Uani 1 1 d . . . . .
H15 H 0.987481 0.125283 0.990755 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8931(3) 0.1050(6) 0.9494(3) 0.0399(14) Uani 1 1 d . . . . .
H16 H 0.891659 0.039249 0.988091 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8383(3) 0.1485(6) 0.8916(3) 0.0375(13) Uani 1 1 d . . . . .
H17 H 0.799840 0.111452 0.890015 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6500(3) 0.5437(5) 0.5982(3) 0.0329(12) Uani 1 1 d . . . . .
C19 C 0.5970(3) 0.5059(6) 0.5343(4) 0.0412(14) Uani 1 1 d . . . . .
H19 H 0.584225 0.416586 0.528996 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5634(3) 0.5972(7) 0.4790(4) 0.0535(18) Uani 1 1 d . . . . .
H20 H 0.526745 0.571022 0.436447 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5821(3) 0.7284(6) 0.4843(4) 0.0496(17) Uani 1 1 d . . . . .
H21 H 0.558861 0.791046 0.445224 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6351(3) 0.7660(6) 0.5475(4) 0.0453(15) Uani 1 1 d . . . . .
H22 H 0.648369 0.854950 0.552213 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6685(3) 0.6742(5) 0.6034(4) 0.0362(13) Uani 1 1 d . . . . .
H23 H 0.704885 0.700524 0.646268 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8538(3) 0.3672(6) 0.6279(3) 0.0359(13) Uani 1 1 d . . . . .
C25 C 0.8752(3) 0.2269(6) 0.6478(4) 0.0475(17) Uani 1 1 d . . . . .
H25A H 0.916464 0.226287 0.689814 0.071 Uiso 1 1 calc R U . . .
H25B H 0.877044 0.183446 0.597578 0.071 Uiso 1 1 calc R U . . .
H25C H 0.846069 0.179953 0.668828 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7946(3) 0.4008(6) 0.5714(3) 0.0336(13) Uani 1 1 d . . . . .
C27 C 0.7441(3) 0.3064(6) 0.5290(4) 0.0429(15) Uani 1 1 d . . . . .
H27A H 0.740140 0.240861 0.568859 0.064 Uiso 1 1 calc R U . . .
H27B H 0.754097 0.262287 0.484119 0.064 Uiso 1 1 calc R U . . .
H27C H 0.704941 0.354165 0.506212 0.064 Uiso 1 1 calc R U . . .
C28 C 0.7958(3) 0.5380(6) 0.5566(4) 0.0351(13) Uani 1 1 d . . . . .
C29 C 0.7491(3) 0.6111(6) 0.4865(3) 0.0400(14) Uani 1 1 d . . . . .
H29A H 0.707721 0.574149 0.477010 0.060 Uiso 1 1 calc R U . . .
H29B H 0.760144 0.602389 0.436151 0.060 Uiso 1 1 calc R U . . .
H29C H 0.749072 0.704239 0.501074 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8533(3) 0.5885(6) 0.6045(4) 0.0362(13) Uani 1 1 d . . . . .
C31 C 0.8758(3) 0.7253(6) 0.5975(4) 0.0479(17) Uani 1 1 d . . . . .
H31A H 0.844705 0.789014 0.601116 0.072 Uiso 1 1 calc R U . . .
H31B H 0.882657 0.735133 0.544198 0.072 Uiso 1 1 calc R U . . .
H31C H 0.914770 0.740855 0.642447 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8898(3) 0.4821(6) 0.6503(3) 0.0345(12) Uani 1 1 d . . . . .
C33 C 0.9574(3) 0.4921(6) 0.7015(5) 0.0462(16) Uani 1 1 d . . . . .
H33A H 0.963093 0.562492 0.742302 0.069 Uiso 1 1 calc R U . . .
H33B H 0.981774 0.511626 0.665296 0.069 Uiso 1 1 calc R U . . .
H33C H 0.971310 0.408570 0.730009 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8617(3) 0.6231(6) 0.8711(4) 0.0387(14) Uani 1 1 d . . . . .
C35 C 0.9234(3) 0.5764(7) 0.9285(4) 0.0500(17) Uani 1 1 d . . . . .
H35A H 0.917202 0.498872 0.958779 0.075 Uiso 1 1 calc R U . . .
H35B H 0.942738 0.646402 0.967802 0.075 Uiso 1 1 calc R U . . .
H35C H 0.950291 0.553621 0.896302 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8555(3) 0.7280(6) 0.8153(4) 0.0396(14) Uani 1 1 d . . . . .
C37 C 0.9075(3) 0.8097(7) 0.8057(4) 0.0536(18) Uani 1 1 d . . . . .
H37A H 0.941965 0.752322 0.806065 0.080 Uiso 1 1 calc R U . . .
H37B H 0.921432 0.872436 0.851479 0.080 Uiso 1 1 calc R U . . .
H37C H 0.892862 0.857633 0.753164 0.080 Uiso 1 1 calc R U . . .
C38 C 0.7922(3) 0.7627(5) 0.7829(3) 0.0331(12) Uani 1 1 d . . . . .
C39 C 0.7676(3) 0.8839(6) 0.7319(4) 0.0453(16) Uani 1 1 d . . . . .
H39A H 0.776785 0.878930 0.679993 0.068 Uiso 1 1 calc R U . . .
H39B H 0.787447 0.962004 0.762850 0.068 Uiso 1 1 calc R U . . .
H39C H 0.722718 0.889411 0.719854 0.068 Uiso 1 1 calc R U . . .
C40 C 0.7587(3) 0.6764(5) 0.8181(3) 0.0320(12) Uani 1 1 d . . . . .
C41 C 0.6905(3) 0.6783(6) 0.8086(4) 0.0367(13) Uani 1 1 d . . . . .
H41A H 0.669512 0.745992 0.768453 0.055 Uiso 1 1 calc R U . . .
H41B H 0.685564 0.697756 0.862097 0.055 Uiso 1 1 calc R U . . .
H41C H 0.672213 0.592315 0.789008 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8023(3) 0.5892(5) 0.8720(3) 0.0334(13) Uani 1 1 d . . . . .
C43 C 0.7870(4) 0.4930(6) 0.9292(4) 0.0444(16) Uani 1 1 d . . . . .
H43A H 0.748393 0.447213 0.899442 0.067 Uiso 1 1 calc R U . . .
H43B H 0.782079 0.540177 0.976482 0.067 Uiso 1 1 calc R U . . .
H43C H 0.820666 0.428853 0.948868 0.067 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
-1 -2 -7 0.0890
1 2 7 0.1030
7 -1 -4 0.1100
-3 1 5 0.1100
-1 5 -6 0.0580
-2 -3 5 0.0520
-7 1 4 0.1780
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
N1 Sm C24 81.62(15) . . ?
N1 Sm C26 89.96(15) . . ?
N1 Sm C28 119.83(15) . . ?
N1 Sm C30 131.00(15) . . ?
N1 Sm C32 104.50(16) . . ?
N1 Sm C34 93.56(16) . . ?
N1 Sm C36 122.98(16) . . ?
N1 Sm C38 128.35(16) . . ?
N1 Sm C40 100.12(15) . . ?
N1 Sm C42 80.00(15) . . ?
N4 Sm N1 72.15(15) . . ?
N4 Sm C24 102.60(17) . . ?
N4 Sm C26 77.89(16) . . ?
N4 Sm C28 85.79(17) . . ?
N4 Sm C30 115.12(17) . . ?
N4 Sm C32 127.81(16) . . ?
N4 Sm C34 129.28(16) . . ?
N4 Sm C36 131.62(17) . . ?
N4 Sm C38 102.82(16) . . ?
N4 Sm C40 84.70(16) . . ?
N4 Sm C42 99.77(16) . . ?
C24 Sm C34 123.68(18) . . ?
C24 Sm C36 123.95(19) . . ?
C24 Sm C38 145.65(17) . . ?
C26 Sm C24 30.00(17) . . ?
C26 Sm C34 152.25(18) . . ?
C26 Sm C36 139.07(18) . . ?
C26 Sm C38 140.54(16) . . ?
C28 Sm C24 49.10(17) . . ?
C28 Sm C26 30.02(16) . . ?
C28 Sm C34 139.26(19) . . ?
C28 Sm C36 113.63(18) . . ?
C28 Sm C38 110.67(17) . . ?
C30 Sm C24 49.41(17) . . ?
C30 Sm C26 49.65(18) . . ?
C30 Sm C28 29.64(18) . . ?
C30 Sm C34 110.74(19) . . ?
C30 Sm C36 89.48(18) . . ?
C30 Sm C38 98.46(17) . . ?
C30 Sm C40 128.18(16) . . ?
C32 Sm C24 29.89(17) . . ?
C32 Sm C26 49.93(18) . . ?
C32 Sm C28 49.63(18) . . ?
C32 Sm C30 30.55(16) . . ?
C32 Sm C34 102.74(18) . . ?
C32 Sm C36 94.93(18) . . ?
C32 Sm C38 116.28(17) . . ?
C32 Sm C40 143.91(17) . . ?
C32 Sm C42 131.65(18) . . ?
C36 Sm C34 29.47(17) . . ?
C38 Sm C34 48.95(17) . . ?
C38 Sm C36 29.62(18) . . ?
C40 Sm C24 172.67(18) . . ?
C40 Sm C26 156.17(18) . . ?
C40 Sm C28 133.43(17) . . ?
C40 Sm C34 49.28(18) . . ?
C40 Sm C36 49.20(18) . . ?
C40 Sm C38 30.03(16) . . ?
C42 Sm C24 144.97(17) . . ?
C42 Sm C26 169.91(16) . . ?
C42 Sm C28 160.07(17) . . ?
C42 Sm C30 138.16(19) . . ?
C42 Sm C34 29.68(17) . . ?
C42 Sm C36 49.04(18) . . ?
C42 Sm C38 49.50(16) . . ?
C42 Sm C40 30.28(16) . . ?
N2 N1 Sm 133.3(4) . . ?
N2 N1 C12 110.6(4) . . ?
C12 N1 Sm 115.9(3) . . ?
N1 N2 C1 122.7(5) . . ?
N4 N3 C1 122.3(5) . . ?
N3 N4 Sm 134.3(4) . . ?
N3 N4 C18 110.1(5) . . ?
C18 N4 Sm 114.9(3) . . ?
N2 C1 N3 134.6(5) . . ?
N2 C1 C2 113.9(5) . . ?
N3 C1 C2 111.5(5) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 C7 116.8(5) . . ?
C7 C2 C1 121.1(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(6) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C6 116.1(6) . . ?
C4 C5 C8A 121.8(7) . . ?
C4 C5 C8B 123.4(8) . . ?
C6 C5 C8A 122.1(7) . . ?
C6 C5 C8B 120.5(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 H7 119.1 . . ?
C5 C8A C9A 109.5(9) . . ?
C5 C8A C10A 110.6(10) . . ?
C5 C8A C11A 113.2(8) . . ?
C9A C8A C10A 108.7(10) . . ?
C11A C8A C9A 107.1(10) . . ?
C11A C8A C10A 107.5(11) . . ?
C5 C8B C9B 113.2(11) . . ?
C5 C8B C11B 108.4(11) . . ?
C10B C8B C5 108.8(11) . . ?
C10B C8B C9B 107.9(12) . . ?
C10B C8B C11B 111.2(13) . . ?
C11B C8B C9B 107.4(12) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 N1 118.3(5) . . ?
C13 C12 C17 118.2(5) . . ?
C17 C12 N1 123.4(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.9(6) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(6) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 N4 123.5(5) . . ?
C23 C18 N4 117.7(5) . . ?
C23 C18 C19 118.8(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 Sm 125.1(4) . . ?
C26 C24 Sm 74.8(3) . . ?
C26 C24 C25 123.1(6) . . ?
C32 C24 Sm 73.8(3) . . ?
C32 C24 C25 127.2(6) . . ?
C32 C24 C26 109.0(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 Sm 75.2(3) . . ?
C24 C26 C27 125.9(5) . . ?
C27 C26 Sm 120.6(4) . . ?
C28 C26 Sm 75.0(3) . . ?
C28 C26 C24 106.8(5) . . ?
C28 C26 C27 127.0(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 Sm 75.0(3) . . ?
C26 C28 C29 125.1(6) . . ?
C29 C28 Sm 127.6(4) . . ?
C30 C28 Sm 74.5(3) . . ?
C30 C28 C26 109.0(5) . . ?
C30 C28 C29 124.5(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 Sm 75.9(3) . . ?
C28 C30 C31 125.0(6) . . ?
C28 C30 C32 108.0(5) . . ?
C31 C30 Sm 123.5(4) . . ?
C32 C30 Sm 74.4(3) . . ?
C32 C30 C31 126.2(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 Sm 76.3(3) . . ?
C24 C32 C30 107.1(5) . . ?
C24 C32 C33 127.6(6) . . ?
C30 C32 Sm 75.0(3) . . ?
C30 C32 C33 124.6(6) . . ?
C33 C32 Sm 121.9(4) . . ?
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 . . ?
C35 C34 Sm 125.6(4) . . ?
C36 C34 Sm 75.2(3) . . ?
C36 C34 C35 123.2(6) . . ?
C42 C34 Sm 73.2(3) . . ?
C42 C34 C35 128.0(6) . . ?
C42 C34 C36 108.0(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 Sm 75.3(3) . . ?
C34 C36 C37 125.9(6) . . ?
C34 C36 C38 108.6(5) . . ?
C37 C36 Sm 126.3(4) . . ?
C38 C36 Sm 74.9(3) . . ?
C38 C36 C37 124.3(6) . . ?
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 Sm 75.5(3) . . ?
C36 C38 C39 124.7(6) . . ?
C36 C38 C40 107.7(5) . . ?
C39 C38 Sm 124.3(4) . . ?
C40 C38 Sm 73.8(3) . . ?
C40 C38 C39 126.9(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 Sm 76.1(3) . . ?
C38 C40 C41 128.7(5) . . ?
C38 C40 C42 107.5(5) . . ?
C41 C40 Sm 119.1(3) . . ?
C42 C40 Sm 74.5(3) . . ?
C42 C40 C41 123.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C42 Sm 77.1(3) . . ?
C34 C42 C40 108.2(5) . . ?
C34 C42 C43 126.7(6) . . ?
C40 C42 Sm 75.2(3) . . ?
C40 C42 C43 124.4(6) . . ?
C43 C42 Sm 121.3(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Sm N1 2.489(4) . ?
Sm N4 2.475(5) . ?
Sm C24 2.748(6) . ?
Sm C26 2.743(5) . ?
Sm C28 2.742(6) . ?
Sm C30 2.724(5) . ?
Sm C32 2.717(6) . ?
Sm C34 2.769(6) . ?
Sm C36 2.768(6) . ?
Sm C38 2.760(5) . ?
Sm C40 2.730(5) . ?
Sm C42 2.720(5) . ?
N1 N2 1.306(6) . ?
N1 C12 1.424(7) . ?
N2 C1 1.335(7) . ?
N3 N4 1.290(6) . ?
N3 C1 1.349(7) . ?
N4 C18 1.444(7) . ?
C1 C2 1.494(7) . ?
C2 C3 1.393(7) . ?
C2 C7 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(8) . ?
C5 C6 1.404(8) . ?
C5 C8A 1.529(12) . ?
C5 C8B 1.529(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(8) . ?
C7 H7 0.9500 . ?
C8A C9A 1.539(13) . ?
C8A C10A 1.558(15) . ?
C8A C11A 1.534(14) . ?
C8B C9B 1.555(17) . ?
C8B C10B 1.522(16) . ?
C8B C11B 1.540(16) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12 C13 1.384(8) . ?
C12 C17 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(8) . ?
C18 C23 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(8) . ?
C24 C26 1.421(8) . ?
C24 C32 1.410(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.495(8) . ?
C26 C28 1.421(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.514(8) . ?
C28 C30 1.398(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.503(8) . ?
C30 C32 1.433(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.508(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.505(9) . ?
C34 C36 1.408(8) . ?
C34 C42 1.407(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.504(8) . ?
C36 C38 1.413(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.509(8) . ?
C38 C40 1.422(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.514(8) . ?
C40 C42 1.424(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.506(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Sm N1 N2 C1 4.8(7) . . . . ?
Sm N1 C12 C13 -20.2(6) . . . . ?
Sm N1 C12 C17 160.3(4) . . . . ?
Sm N4 C18 C19 151.8(5) . . . . ?
Sm N4 C18 C23 -26.0(6) . . . . ?
Sm C24 C26 C27 -117.3(5) . . . . ?
Sm C24 C26 C28 68.9(4) . . . . ?
Sm C24 C32 C30 -69.3(4) . . . . ?
Sm C24 C32 C33 119.9(6) . . . . ?
Sm C26 C28 C29 -125.7(6) . . . . ?
Sm C26 C28 C30 67.3(4) . . . . ?
Sm C28 C30 C31 -121.3(6) . . . . ?
Sm C28 C30 C32 68.1(4) . . . . ?
Sm C30 C32 C24 70.2(4) . . . . ?
Sm C30 C32 C33 -118.7(6) . . . . ?
Sm C34 C36 C37 -124.5(6) . . . . ?
Sm C34 C36 C38 68.1(4) . . . . ?
Sm C34 C42 C40 -69.5(4) . . . . ?
Sm C34 C42 C43 119.5(5) . . . . ?
Sm C36 C38 C39 -121.9(5) . . . . ?
Sm C36 C38 C40 67.4(4) . . . . ?
Sm C38 C40 C41 -116.3(5) . . . . ?
Sm C38 C40 C42 68.5(3) . . . . ?
Sm C40 C42 C34 70.7(4) . . . . ?
Sm C40 C42 C43 -118.0(5) . . . . ?
N1 N2 C1 N3 -5.1(9) . . . . ?
N1 N2 C1 C2 175.1(4) . . . . ?
N1 C12 C13 C14 -179.7(5) . . . . ?
N1 C12 C17 C16 -179.4(5) . . . . ?
N2 N1 C12 C13 163.4(5) . . . . ?
N2 N1 C12 C17 -16.1(7) . . . . ?
N2 C1 C2 C3 34.1(7) . . . . ?
N2 C1 C2 C7 -145.9(5) . . . . ?
N3 N4 C18 C19 -20.0(7) . . . . ?
N3 N4 C18 C23 162.3(5) . . . . ?
N3 C1 C2 C3 -145.8(5) . . . . ?
N3 C1 C2 C7 34.2(7) . . . . ?
N4 N3 C1 N2 -2.2(9) . . . . ?
N4 N3 C1 C2 177.6(4) . . . . ?
N4 C18 C19 C20 -179.3(6) . . . . ?
N4 C18 C23 C22 178.8(5) . . . . ?
C1 N3 N4 Sm 9.6(8) . . . . ?
C1 N3 N4 C18 179.1(5) . . . . ?
C1 C2 C3 C4 177.0(5) . . . . ?
C1 C2 C7 C6 -177.8(5) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C3 C2 C7 C6 2.2(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C3 C4 C5 C8A -179.1(8) . . . . ?
C3 C4 C5 C8B -177.3(9) . . . . ?
C4 C5 C6 C7 -2.0(9) . . . . ?
C4 C5 C8A C9A -114.9(9) . . . . ?
C4 C5 C8A C10A 125.3(9) . . . . ?
C4 C5 C8A C11A 4.6(14) . . . . ?
C4 C5 C8B C9B -176.6(9) . . . . ?
C4 C5 C8B C10B 63.5(14) . . . . ?
C4 C5 C8B C11B -57.5(14) . . . . ?
C5 C6 C7 C2 0.3(10) . . . . ?
C6 C5 C8A C9A 64.8(12) . . . . ?
C6 C5 C8A C10A -55.0(11) . . . . ?
C6 C5 C8A C11A -175.7(9) . . . . ?
C6 C5 C8B C9B 5.0(15) . . . . ?
C6 C5 C8B C10B -114.9(11) . . . . ?
C6 C5 C8B C11B 124.1(11) . . . . ?
C7 C2 C3 C4 -2.9(8) . . . . ?
C8A C5 C6 C7 178.3(8) . . . . ?
C8B C5 C6 C7 176.6(9) . . . . ?
C12 N1 N2 C1 -179.7(5) . . . . ?
C12 C13 C14 C15 -0.5(9) . . . . ?
C13 C12 C17 C16 1.1(8) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C15 C16 C17 C12 -1.4(9) . . . . ?
C17 C12 C13 C14 -0.2(8) . . . . ?
C18 C19 C20 C21 1.6(11) . . . . ?
C19 C18 C23 C22 1.0(9) . . . . ?
C19 C20 C21 C22 -1.0(11) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C18 -0.4(10) . . . . ?
C23 C18 C19 C20 -1.6(10) . . . . ?
C24 C26 C28 Sm -69.1(4) . . . . ?
C24 C26 C28 C29 165.2(5) . . . . ?
C24 C26 C28 C30 -1.7(6) . . . . ?
C25 C24 C26 Sm 122.3(5) . . . . ?
C25 C24 C26 C27 5.0(9) . . . . ?
C25 C24 C26 C28 -168.8(5) . . . . ?
C25 C24 C32 Sm -122.1(5) . . . . ?
C25 C24 C32 C30 168.6(5) . . . . ?
C25 C24 C32 C33 -2.2(9) . . . . ?
C26 C24 C32 Sm 67.1(4) . . . . ?
C26 C24 C32 C30 -2.1(6) . . . . ?
C26 C24 C32 C33 -173.0(6) . . . . ?
C26 C28 C30 Sm -67.7(4) . . . . ?
C26 C28 C30 C31 171.0(5) . . . . ?
C26 C28 C30 C32 0.5(6) . . . . ?
C27 C26 C28 Sm 117.3(6) . . . . ?
C27 C26 C28 C29 -8.5(9) . . . . ?
C27 C26 C28 C30 -175.4(5) . . . . ?
C28 C30 C32 Sm -69.1(4) . . . . ?
C28 C30 C32 C24 1.0(6) . . . . ?
C28 C30 C32 C33 172.2(6) . . . . ?
C29 C28 C30 Sm 125.2(6) . . . . ?
C29 C28 C30 C31 4.0(9) . . . . ?
C29 C28 C30 C32 -166.6(5) . . . . ?
C31 C30 C32 Sm 120.4(6) . . . . ?
C31 C30 C32 C24 -169.4(5) . . . . ?
C31 C30 C32 C33 1.8(9) . . . . ?
C32 C24 C26 Sm -66.5(4) . . . . ?
C32 C24 C26 C27 176.2(5) . . . . ?
C32 C24 C26 C28 2.4(6) . . . . ?
C34 C36 C38 Sm -68.4(4) . . . . ?
C34 C36 C38 C39 169.6(5) . . . . ?
C34 C36 C38 C40 -1.0(6) . . . . ?
C35 C34 C36 Sm 123.1(5) . . . . ?
C35 C34 C36 C37 -1.4(9) . . . . ?
C35 C34 C36 C38 -168.8(5) . . . . ?
C35 C34 C42 Sm -122.4(6) . . . . ?
C35 C34 C42 C40 168.2(5) . . . . ?
C35 C34 C42 C43 -2.8(9) . . . . ?
C36 C34 C42 Sm 67.8(4) . . . . ?
C36 C34 C42 C40 -1.7(6) . . . . ?
C36 C34 C42 C43 -172.7(5) . . . . ?
C36 C38 C40 Sm -68.6(4) . . . . ?
C36 C38 C40 C41 175.1(5) . . . . ?
C36 C38 C40 C42 -0.1(6) . . . . ?
C37 C36 C38 Sm 123.9(6) . . . . ?
C37 C36 C38 C39 2.0(9) . . . . ?
C37 C36 C38 C40 -168.7(5) . . . . ?
C38 C40 C42 Sm -69.6(3) . . . . ?
C38 C40 C42 C34 1.1(6) . . . . ?
C38 C40 C42 C43 172.3(5) . . . . ?
C39 C38 C40 Sm 121.1(5) . . . . ?
C39 C38 C40 C41 4.7(9) . . . . ?
C39 C38 C40 C42 -170.4(5) . . . . ?
C41 C40 C42 Sm 114.9(5) . . . . ?
C41 C40 C42 C34 -174.4(5) . . . . ?
C41 C40 C42 C43 -3.1(8) . . . . ?
C42 C34 C36 Sm -66.4(4) . . . . ?
C42 C34 C36 C37 169.1(5) . . . . ?
C42 C34 C36 C38 1.7(6) . . . . ?
