#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:07:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571611.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_1571611
loop_
_publ_author_name
'Wang, Yi'
'Zhang, Yurou'
'Liang, Jiefeng'
'Tan, Bowen'
'Deng, Chong'
'Huang, Wenliang'
_publ_section_title
;
 Neutral inverse-sandwich rare-earth metal complexes of the benzene
 tetraanion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8740
_journal_page_last               8749
_journal_paper_doi               10.1039/d4sc02491e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C53 H67 N2 Sm'
_chemical_formula_sum            'C53 H67 N2 Sm'
_chemical_formula_weight         882.43
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                98.600(4)
_cell_angle_beta                 93.568(3)
_cell_angle_gamma                92.844(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8737(4)
_cell_length_b                   11.7593(5)
_cell_length_c                   18.5401(8)
_cell_measurement_reflns_used    19909
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.8240
_cell_measurement_theta_min      1.7500
_cell_volume                     2335.30(17)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.716
_diffrn_reflns_theta_min         1.755
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         12197
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0412
_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)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10567
_reflns_number_total             12197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02491e3.cif
_cod_data_source_block           3_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1571610--1571617.cif.'
_cod_database_code               1571611
_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. Uiso/Uaniso restraints and constraints
C01G \\sim C01K \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C54 \\sim C55:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
2. Others
 Sof(C01G)=Sof(H01A)=Sof(H01B)=Sof(C01K)=Sof(H01C)=Sof(H01D)=Sof(H01E)=
 Sof(H12A)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 1-FVAR(1)
 Sof(H12)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C12(H12A), C12(H12), C17(H17), C28(H28), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,
 H20B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B),
 C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C01K(H01C,H01D,H01E), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C54(H54A,
 H54B,H54C)
;
_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
Sm1 Sm 0.58333(2) 0.20855(2) 0.26945(2) 0.03383(6) Uani 1 1 d . . . . .
N1 N 0.6805(2) 0.25194(18) 0.16401(11) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.4867(2) 0.38412(19) 0.26297(11) 0.0334(5) Uani 1 1 d . . . . .
C1 C 0.5784(3) 0.1862(3) 0.03955(14) 0.0460(7) Uani 1 1 d . . . . .
H1A H 0.660726 0.159704 0.029894 0.069 Uiso 1 1 calc R U . . .
H1B H 0.556927 0.242220 0.007368 0.069 Uiso 1 1 calc R U . . .
H1C H 0.517799 0.120282 0.030255 0.069 Uiso 1 1 calc R U . . .
C01G C 0.9105(12) 0.0392(9) 0.2446(6) 0.061(2) Uani 0.464(5) 1 d . U P A 2
H01A H 0.990709 0.028725 0.222695 0.073 Uiso 0.464(5) 1 calc R U P A 2
H01B H 0.917280 0.113839 0.277735 0.073 Uiso 0.464(5) 1 calc R U P A 2
C01K C 0.8867(9) -0.0551(8) 0.2885(4) 0.071(3) Uani 0.464(5) 1 d . U P A 2
H01C H 0.921915 -0.125561 0.265491 0.107 Uiso 0.464(5) 1 calc R U P A 2
H01D H 0.797485 -0.069194 0.290555 0.107 Uiso 0.464(5) 1 calc R U P A 2
H01E H 0.925000 -0.032573 0.338135 0.107 Uiso 0.464(5) 1 calc R U P A 2
C2 C 0.5783(3) 0.2428(2) 0.11915(13) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.4616(3) 0.2779(2) 0.14020(14) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.4223(3) 0.3566(2) 0.19857(14) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.2968(3) 0.4038(3) 0.18537(17) 0.0560(9) Uani 1 1 d . . . . .
H5A H 0.239616 0.342165 0.159164 0.084 Uiso 1 1 calc R U . . .
H5B H 0.304779 0.466213 0.156040 0.084 Uiso 1 1 calc R U . . .
H5C H 0.264916 0.433550 0.232380 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7972(3) 0.2340(3) 0.13227(14) 0.0352(6) Uani 1 1 d . . . . .
C7 C 0.8602(3) 0.1350(3) 0.14085(17) 0.0470(7) Uani 1 1 d . . . . .
C8 C 0.9707(3) 0.1192(3) 0.1072(2) 0.0602(10) Uani 1 1 d . . . . .
H8 H 1.014069 0.052329 0.112211 0.072 Uiso 1 1 calc R U . . .
C9 C 1.0184(3) 0.1983(4) 0.0668(2) 0.0642(10) Uani 1 1 d . . . . .
H9 H 1.092171 0.184297 0.042904 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9593(3) 0.2970(3) 0.06131(18) 0.0543(8) Uani 1 1 d . . . . .
H10 H 0.994123 0.352085 0.034609 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8486(3) 0.3187(3) 0.09412(15) 0.0403(6) Uani 1 1 d . . . . .
C12 C 0.8119(4) 0.0438(3) 0.1845(2) 0.0606(10) Uani 1 1 d . . . . .
H12A H 0.729893 0.061278 0.203713 0.073 Uiso 0.464(5) 1 calc R U P A 2
H12 H 0.770872 0.091686 0.224195 0.073 Uiso 0.536(5) 1 calc R U P A 1
C13 C 0.7039(7) -0.0349(5) 0.1460(4) 0.0585(17) Uani 0.536(5) 1 d . U P A 1
H13A H 0.637090 0.011868 0.130024 0.070 Uiso 0.536(5) 1 calc R U P A 1
H13B H 0.670569 -0.084097 0.180046 0.070 Uiso 0.536(5) 1 calc R U P A 1
C14 C 0.7507(13) -0.1107(12) 0.0792(8) 0.074(3) Uani 0.536(5) 1 d . U P A 1
H14A H 0.771480 -0.062550 0.042359 0.111 Uiso 0.536(5) 1 calc R U P A 1
H14B H 0.686091 -0.169554 0.058245 0.111 Uiso 0.536(5) 1 calc R U P A 1
H14C H 0.824343 -0.148273 0.094505 0.111 Uiso 0.536(5) 1 calc R U P A 1
C15 C 0.9024(11) -0.0188(9) 0.2279(5) 0.071(2) Uani 0.536(5) 1 d . U P A 1
H15A H 0.854103 -0.072902 0.252946 0.086 Uiso 0.536(5) 1 calc R U P A 1
H15B H 0.951632 -0.065745 0.192838 0.086 Uiso 0.536(5) 1 calc R U P A 1
C16 C 0.9872(11) 0.0504(10) 0.2822(5) 0.109(3) Uani 0.536(5) 1 d . U P A 1
H16A H 1.045617 0.095211 0.257729 0.163 Uiso 0.536(5) 1 calc R U P A 1
H16B H 1.032435 0.000080 0.310570 0.163 Uiso 0.536(5) 1 calc R U P A 1
H16C H 0.940908 0.102966 0.314931 0.163 Uiso 0.536(5) 1 calc R U P A 1
C17 C 0.7929(3) 0.4335(3) 0.09147(16) 0.0461(7) Uani 1 1 d . . . . .
H17 H 0.719260 0.435897 0.121305 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8853(5) 0.5363(4) 0.1263(3) 0.0945(16) Uani 1 1 d . . . . .
H18A H 0.943969 0.550211 0.089328 0.113 Uiso 1 1 calc R U . . .
H18B H 0.837853 0.606010 0.135972 0.113 Uiso 1 1 calc R U . . .
C19 C 0.9549(6) 0.5249(5) 0.1916(3) 0.116(2) Uani 1 1 d . . . . .
H19A H 1.025661 0.478860 0.179888 0.173 Uiso 1 1 calc R U . . .
H19B H 0.902779 0.486576 0.223163 0.173 Uiso 1 1 calc R U . . .
H19C H 0.984289 0.601421 0.217098 0.173 Uiso 1 1 calc R U . . .
C20 C 0.7490(5) 0.4528(3) 0.0140(2) 0.0874(16) Uani 1 1 d . . . . .
H20A H 0.821685 0.457409 -0.015215 0.105 Uiso 1 1 calc R U . . .
H20B H 0.695035 0.385415 -0.009377 0.105 Uiso 1 1 calc R U . . .
C21 C 0.6801(8) 0.5593(5) 0.0123(3) 0.166(4) Uani 1 1 d . . . . .
H21A H 0.632462 0.553895 -0.034827 0.249 Uiso 1 1 calc R U . . .
H21B H 0.738778 0.626629 0.018802 0.249 Uiso 1 1 calc R U . . .
H21C H 0.623921 0.567173 0.051861 0.249 Uiso 1 1 calc R U . . .
C22 C 0.4470(3) 0.4768(3) 0.31503(14) 0.0413(7) Uani 1 1 d . . . . .
C23 C 0.5026(3) 0.5872(3) 0.31685(17) 0.0474(8) Uani 1 1 d . . . . .
C24 C 0.4619(4) 0.6780(3) 0.36610(18) 0.0632(10) Uani 1 1 d . . . . .
H24 H 0.497097 0.753892 0.367476 0.076 Uiso 1 1 calc R U . . .
C25 C 0.3719(4) 0.6585(4) 0.41215(19) 0.0745(12) Uani 1 1 d . . . . .
H25 H 0.342230 0.721084 0.443442 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3250(4) 0.5486(4) 0.4129(2) 0.0728(12) Uani 1 1 d . . . . .
H26 H 0.267426 0.535891 0.447814 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3585(4) 0.4543(3) 0.36454(18) 0.0533(8) Uani 1 1 d . . . . .
C28 C 0.6109(4) 0.6109(3) 0.27281(19) 0.0560(9) Uani 1 1 d . . . . .
H28 H 0.623562 0.538027 0.239426 0.067 Uiso 1 1 calc R U . . .
C29 C 0.7270(4) 0.6383(4) 0.3252(3) 0.0819(13) Uani 1 1 d . . . . .
H29A H 0.715258 0.708124 0.360632 0.098 Uiso 1 1 calc R U . . .
H29B H 0.798156 0.655297 0.296954 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7564(4) 0.5379(5) 0.3677(2) 0.0913(15) Uani 1 1 d . . . . .
H30A H 0.759105 0.466603 0.333005 0.137 Uiso 1 1 calc R U . . .
H30B H 0.692118 0.528488 0.401431 0.137 Uiso 1 1 calc R U . . .
H30C H 0.836558 0.555098 0.395369 0.137 Uiso 1 1 calc R U . . .
C31 C 0.5892(5) 0.7051(3) 0.2246(2) 0.0743(13) Uani 1 1 d . . . . .
H31A H 0.575375 0.777859 0.256699 0.089 Uiso 1 1 calc R U . . .
H31B H 0.665026 0.717974 0.199296 0.089 Uiso 1 1 calc R U . . .
C32 C 0.4828(5) 0.6782(4) 0.1687(2) 0.0856(15) Uani 1 1 d . . . . .
H32A H 0.495141 0.606042 0.136713 0.128 Uiso 1 1 calc R U . . .
H32B H 0.477163 0.740829 0.139432 0.128 Uiso 1 1 calc R U . . .
H32C H 0.406316 0.670100 0.193249 0.128 Uiso 1 1 calc R U . . .
C33 C 0.3080(4) 0.3344(4) 0.3707(2) 0.0634(10) Uani 1 1 d . . . . .
H33 H 0.320042 0.283922 0.323528 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3874(4) 0.2903(3) 0.4314(2) 0.0696(11) Uani 1 1 d . . . . .
H34A H 0.473343 0.287078 0.416846 0.083 Uiso 1 1 calc R U . . .
H34B H 0.387995 0.347153 0.476622 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3458(5) 0.1722(4) 0.4491(3) 0.0910(15) Uani 1 1 d . . . . .
H35A H 0.337395 0.116117 0.404100 0.137 Uiso 1 1 calc R U . . .
H35B H 0.266067 0.176965 0.470993 0.137 Uiso 1 1 calc R U . . .
H35C H 0.407215 0.147713 0.483702 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1701(4) 0.3263(5) 0.3833(3) 0.0872(14) Uani 1 1 d . . . . .
H36A H 0.144330 0.244380 0.383436 0.105 Uiso 1 1 calc R U . . .
H36B H 0.158187 0.368670 0.432401 0.105 Uiso 1 1 calc R U . . .
C37 C 0.0859(5) 0.3723(6) 0.3283(3) 0.124(2) Uani 1 1 d . . . . .
H37A H 0.087561 0.324126 0.280433 0.185 Uiso 1 1 calc R U . . .
H37B H 0.113958 0.451584 0.324632 0.185 Uiso 1 1 calc R U . . .
H37C H 0.001523 0.371053 0.343961 0.185 Uiso 1 1 calc R U . . .
C38 C 0.3429(3) -0.0443(3) 0.22065(16) 0.0441(7) Uani 1 1 d . . . . .
C39 C 0.3011(3) -0.0416(3) 0.14843(18) 0.0504(8) Uani 1 1 d . . . . .
H39 H 0.338238 0.012566 0.121968 0.060 Uiso 1 1 calc R U . . .
C40 C 0.2054(3) -0.1175(3) 0.1148(2) 0.0618(10) Uani 1 1 d . . . . .
H40 H 0.178699 -0.115959 0.065211 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1488(4) -0.1950(4) 0.1529(2) 0.0713(11) Uani 1 1 d . . . . .
H41 H 0.083901 -0.247233 0.129523 0.086 Uiso 1 1 calc R U . . .
C42 C 0.1870(4) -0.1966(4) 0.2256(2) 0.0724(11) Uani 1 1 d . . . . .
H42 H 0.146494 -0.248189 0.252518 0.087 Uiso 1 1 calc R U . . .
C43 C 0.2845(3) -0.1225(3) 0.2590(2) 0.0564(9) Uani 1 1 d . . . . .
H43 H 0.311605 -0.125034 0.308398 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4465(3) 0.0337(2) 0.25516(15) 0.0398(6) Uani 1 1 d . . . . .
C45 C 0.5222(3) 0.0291(2) 0.31297(15) 0.0414(6) Uani 1 1 d . . . . .
C46 C 0.6149(3) 0.0759(2) 0.35787(14) 0.0399(6) Uani 1 1 d . . . . .
C47 C 0.6990(3) 0.1592(3) 0.37974(14) 0.0398(6) Uani 1 1 d . . . . .
C48 C 0.7910(3) 0.1722(3) 0.44285(15) 0.0457(7) Uani 1 1 d . . . . .
C49 C 0.8068(4) 0.0868(4) 0.48554(19) 0.0754(13) Uani 1 1 d . . . . .
H49 H 0.758112 0.016329 0.474367 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8939(5) 0.1037(5) 0.5449(2) 0.1076(19) Uani 1 1 d . . . . .
H50 H 0.904943 0.043851 0.573503 0.129 Uiso 1 1 calc R U . . .
C51 C 0.9637(5) 0.2047(6) 0.5627(2) 0.1003(18) Uani 1 1 d . . . . .
H51 H 1.022442 0.215329 0.603623 0.120 Uiso 1 1 calc R U . . .
C52 C 0.9487(4) 0.2908(5) 0.5214(2) 0.0877(16) Uani 1 1 d . . . . .
H52 H 0.997083 0.361312 0.533796 0.105 Uiso 1 1 calc R U . . .
C53 C 0.8629(3) 0.2756(4) 0.46128(17) 0.0618(10) Uani 1 1 d . . . . .
H53 H 0.853119 0.335709 0.432739 0.074 Uiso 1 1 calc R U . . .
C54 C 0.7149(14) -0.0885(13) 0.0653(10) 0.067(3) Uani 0.464(5) 1 d . U P A 2
H54A H 0.745071 -0.041123 0.030081 0.101 Uiso 0.464(5) 1 calc R U P A 2
H54B H 0.637498 -0.059751 0.083013 0.101 Uiso 0.464(5) 1 calc R U P A 2
H54C H 0.700464 -0.168618 0.041365 0.101 Uiso 0.464(5) 1 calc R U P A 2
C55 C 0.8066(8) -0.0825(7) 0.1267(5) 0.058(2) Uani 0.464(5) 1 d . U P A 2
H55A H 0.888867 -0.093516 0.107582 0.070 Uiso 0.464(5) 1 calc R U P A 2
H55B H 0.787649 -0.146390 0.154239 0.070 Uiso 0.464(5) 1 calc R U P A 2
H3 H 0.401(3) 0.253(3) 0.1032(16) 0.040(8) Uiso 1 1 d . . . . .
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_
_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 Sm1 C2 27.52(7) . . ?
N1 Sm1 C3 53.70(8) . . ?
N1 Sm1 C4 72.97(7) . . ?
N1 Sm1 C44 117.53(8) . . ?
N1 Sm1 C45 133.79(9) . . ?
N1 Sm1 C46 136.13(9) . . ?
N1 Sm1 C47 123.37(9) . . ?
N2 Sm1 N1 84.05(7) . . ?
N2 Sm1 C2 73.54(7) . . ?
N2 Sm1 C3 53.35(7) . . ?
N2 Sm1 C4 26.74(7) . . ?
N2 Sm1 C44 116.41(9) . . ?
N2 Sm1 C45 133.94(9) . . ?
N2 Sm1 C46 137.94(9) . . ?
N2 Sm1 C47 125.30(8) . . ?
C2 Sm1 C3 28.29(8) . . ?
C2 Sm1 C4 53.44(8) . . ?
C3 Sm1 C4 28.16(7) . . ?
C44 Sm1 C2 98.86(8) . . ?
C44 Sm1 C3 90.77(9) . . ?
C44 Sm1 C4 99.37(9) . . ?
C44 Sm1 C47 92.98(10) . . ?
C45 Sm1 C2 125.64(8) . . ?
C45 Sm1 C3 122.03(9) . . ?
C45 Sm1 C4 126.89(9) . . ?
C45 Sm1 C44 31.27(9) . . ?
C45 Sm1 C46 31.06(9) . . ?
C45 Sm1 C47 61.71(10) . . ?
C46 Sm1 C2 147.24(9) . . ?
C46 Sm1 C3 153.07(9) . . ?
C46 Sm1 C4 149.63(9) . . ?
C46 Sm1 C44 62.32(10) . . ?
C46 Sm1 C47 30.66(10) . . ?
C47 Sm1 C2 149.53(9) . . ?
C47 Sm1 C3 176.13(9) . . ?
C47 Sm1 C4 151.29(9) . . ?
C2 N1 Sm1 96.85(17) . . ?
C2 N1 C6 118.3(2) . . ?
C6 N1 Sm1 137.47(17) . . ?
C4 N2 Sm1 99.93(17) . . ?
C4 N2 C22 118.5(2) . . ?
C22 N2 Sm1 135.95(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H01A C01G H01B 107.7 . . ?
C01K C01G H01A 108.8 . . ?
C01K C01G H01B 108.8 . . ?
C01K C01G C12 113.7(9) . . ?
C12 C01G H01A 108.8 . . ?
C12 C01G H01B 108.8 . . ?
C01G C01K H01C 109.5 . . ?
C01G C01K H01D 109.5 . . ?
C01G C01K H01E 109.5 . . ?
H01C C01K H01D 109.5 . . ?
H01C C01K H01E 109.5 . . ?
H01D C01K H01E 109.5 . . ?
N1 C2 Sm1 55.63(13) . . ?
N1 C2 C1 121.1(3) . . ?
N1 C2 C3 124.7(2) . . ?
C1 C2 Sm1 146.39(19) . . ?
C3 C2 Sm1 77.25(15) . . ?
C3 C2 C1 114.1(2) . . ?
Sm1 C3 H3 142(2) . . ?
C2 C3 Sm1 74.46(14) . . ?
C2 C3 C4 133.9(2) . . ?
C2 C3 H3 111.1(19) . . ?
C4 C3 Sm1 76.41(15) . . ?
C4 C3 H3 114.0(19) . . ?
N2 C4 Sm1 53.33(13) . . ?
N2 C4 C3 123.1(2) . . ?
N2 C4 C5 121.0(2) . . ?
C3 C4 Sm1 75.43(16) . . ?
C3 C4 C5 115.8(2) . . ?
C5 C4 Sm1 151.0(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.1(3) . . ?
C7 C6 C11 120.6(3) . . ?
C11 C6 N1 119.3(3) . . ?
C6 C7 C12 122.7(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 119.0(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C17 122.7(3) . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 C17 119.1(3) . . ?
C01G C12 C7 105.6(5) . . ?
C01G C12 H12A 112.5 . . ?
C01G C12 C55 107.8(5) . . ?
C7 C12 H12A 112.5 . . ?
C7 C12 H12 101.9 . . ?
C7 C12 C55 105.5(4) . . ?
C13 C12 C7 114.8(3) . . ?
C13 C12 H12 101.9 . . ?
C15 C12 C7 119.8(6) . . ?
C15 C12 H12 101.9 . . ?
C15 C12 C13 113.0(6) . . ?
C55 C12 H12A 112.5 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.5(7) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 107.9 . . ?
C12 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 C12 117.5(8) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.6 . . ?
C11 C17 C18 111.4(3) . . ?
C11 C17 C20 113.9(3) . . ?
C18 C17 H17 107.6 . . ?
C20 C17 H17 107.6 . . ?
C20 C17 C18 108.6(3) . . ?
C17 C18 H18A 107.9 . . ?
C17 C18 H18B 107.9 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.7(4) . . ?
C19 C18 H18A 107.9 . . ?
C19 C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.8 . . ?
C17 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C17 113.8(3) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 118.1(3) . . ?
C23 C22 C27 121.5(3) . . ?
C27 C22 N2 120.3(3) . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C28 122.8(3) . . ?
C24 C23 C28 118.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 C33 123.2(3) . . ?
C26 C27 C22 116.7(3) . . ?
C26 C27 C33 120.0(3) . . ?
C23 C28 H28 107.4 . . ?
C23 C28 C29 108.5(3) . . ?
C23 C28 C31 113.4(3) . . ?
C29 C28 H28 107.4 . . ?
C29 C28 C31 112.5(3) . . ?
C31 C28 H28 107.4 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C28 C29 C30 112.5(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.6 . . ?
C28 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C28 114.6(3) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
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 . . ?
C27 C33 H33 107.5 . . ?
C27 C33 C34 107.8(3) . . ?
C27 C33 C36 114.1(4) . . ?
C34 C33 H33 107.5 . . ?
C36 C33 H33 107.5 . . ?
C36 C33 C34 112.1(3) . . ?
C33 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 115.7(4) . . ?
C35 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
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 . . ?
C33 C36 H36A 108.3 . . ?
C33 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C37 C36 C33 115.7(4) . . ?
C37 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
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 . . ?
C39 C38 C43 118.7(3) . . ?
C39 C38 C44 120.2(3) . . ?
C43 C38 C44 121.1(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C38 C44 Sm1 154.3(2) . . ?
C45 C44 Sm1 74.25(18) . . ?
C45 C44 C38 131.4(3) . . ?
C44 C45 Sm1 74.48(17) . . ?
C46 C45 Sm1 74.51(17) . . ?
C46 C45 C44 149.0(3) . . ?
C45 C46 Sm1 74.43(16) . . ?
C47 C46 Sm1 76.56(17) . . ?
C47 C46 C45 151.0(3) . . ?
C46 C47 Sm1 72.78(16) . . ?
C46 C47 C48 128.9(3) . . ?
C48 C47 Sm1 158.3(2) . . ?
C49 C48 C47 122.4(3) . . ?
C49 C48 C53 118.6(3) . . ?
C53 C48 C47 119.0(3) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(4) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.9 . . ?
C52 C53 C48 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C12 C55 H55A 108.9 . . ?
C12 C55 H55B 108.9 . . ?
C54 C55 C12 113.2(8) . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
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
Sm1 N1 2.388(2) . ?
Sm1 N2 2.378(2) . ?
Sm1 C2 2.872(2) . ?
Sm1 C3 2.908(3) . ?
Sm1 C4 2.920(3) . ?
Sm1 C44 2.449(3) . ?
Sm1 C45 2.446(3) . ?
Sm1 C46 2.447(3) . ?
Sm1 C47 2.492(3) . ?
N1 C2 1.337(3) . ?
N1 C6 1.443(4) . ?
N2 C4 1.334(3) . ?
N2 C22 1.446(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(3) . ?
C01G H01A 0.9900 . ?
C01G H01B 0.9900 . ?
C01G C01K 1.492(14) . ?
C01G C12 1.508(11) . ?
C01K H01C 0.9800 . ?
C01K H01D 0.9800 . ?
C01K H01E 0.9800 . ?
C2 C3 1.413(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.93(3) . ?
C4 C5 1.518(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(4) . ?
C6 C11 1.418(4) . ?
C7 C8 1.396(5) . ?
C7 C12 1.528(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(4) . ?
C11 C17 1.513(4) . ?
C12 H12A 1.0000 . ?
C12 H12 1.0000 . ?
C12 C13 1.528(8) . ?
C12 C15 1.521(9) . ?
C12 C55 1.693(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.544(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.445(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.566(5) . ?
C17 C20 1.537(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.415(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.494(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.399(4) . ?
C22 C27 1.413(4) . ?
C23 C24 1.405(4) . ?
C23 C28 1.511(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(5) . ?
C27 C33 1.509(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(5) . ?
C28 C31 1.541(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.549(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.494(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.543(6) . ?
C33 C36 1.533(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.506(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.393(4) . ?
C38 C43 1.395(5) . ?
C38 C44 1.467(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.319(4) . ?
C45 C46 1.310(4) . ?
C46 C47 1.306(4) . ?
C47 C48 1.476(4) . ?
C48 C49 1.378(5) . ?
C48 C53 1.398(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.367(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.457(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
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
Sm1 N1 C2 C1 -140.0(2) . . . . ?
Sm1 N1 C2 C3 36.9(3) . . . . ?
Sm1 N1 C6 C7 32.3(4) . . . . ?
Sm1 N1 C6 C11 -146.0(2) . . . . ?
Sm1 N2 C4 C3 -30.7(3) . . . . ?
Sm1 N2 C4 C5 145.6(3) . . . . ?
Sm1 N2 C22 C23 117.4(3) . . . . ?
Sm1 N2 C22 C27 -59.8(4) . . . . ?
Sm1 C2 C3 C4 52.7(3) . . . . ?
Sm1 C3 C4 N2 25.0(2) . . . . ?
Sm1 C3 C4 C5 -151.5(3) . . . . ?
Sm1 C44 C45 C46 -0.1(6) . . . . ?
Sm1 C45 C46 C47 1.2(6) . . . . ?
Sm1 C46 C47 C48 179.5(3) . . . . ?
Sm1 C47 C48 C49 -175.2(5) . . . . ?
Sm1 C47 C48 C53 6.4(8) . . . . ?
N1 C2 C3 Sm1 -30.5(2) . . . . ?
N1 C2 C3 C4 22.1(5) . . . . ?
N1 C6 C7 C8 177.9(3) . . . . ?
N1 C6 C7 C12 -1.3(4) . . . . ?
N1 C6 C11 C10 -177.4(2) . . . . ?
N1 C6 C11 C17 6.3(4) . . . . ?
N2 C22 C23 C24 178.4(3) . . . . ?
N2 C22 C23 C28 -6.7(5) . . . . ?
N2 C22 C27 C26 -179.9(3) . . . . ?
N2 C22 C27 C33 4.9(5) . . . . ?
C1 C2 C3 Sm1 146.5(2) . . . . ?
C1 C2 C3 C4 -160.8(3) . . . . ?
C01G C12 C55 C54 -179.4(11) . . . . ?
C01K C01G C12 C7 -173.4(7) . . . . ?
C01K C01G C12 C55 -61.0(10) . . . . ?
C2 N1 C6 C7 -109.6(3) . . . . ?
C2 N1 C6 C11 72.0(3) . . . . ?
C2 C3 C4 Sm1 -52.0(3) . . . . ?
C2 C3 C4 N2 -27.0(5) . . . . ?
C2 C3 C4 C5 156.5(3) . . . . ?
C4 N2 C22 C23 -95.1(3) . . . . ?
C4 N2 C22 C27 87.7(3) . . . . ?
C6 N1 C2 Sm1 155.2(3) . . . . ?
C6 N1 C2 C1 15.2(4) . . . . ?
C6 N1 C2 C3 -167.9(3) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C6 C7 C12 C01G -120.4(5) . . . . ?
C6 C7 C12 C13 75.0(5) . . . . ?
C6 C7 C12 C15 -145.4(5) . . . . ?
C6 C7 C12 C55 125.5(4) . . . . ?
C6 C11 C17 C18 118.9(3) . . . . ?
C6 C11 C17 C20 -117.8(4) . . . . ?
C7 C6 C11 C10 4.2(4) . . . . ?
C7 C6 C11 C17 -172.1(3) . . . . ?
C7 C8 C9 C10 2.4(6) . . . . ?
C7 C12 C13 C14 67.4(7) . . . . ?
C7 C12 C15 C16 56.8(10) . . . . ?
C7 C12 C55 C54 -66.9(10) . . . . ?
C8 C7 C12 C01G 60.4(6) . . . . ?
C8 C7 C12 C13 -104.1(4) . . . . ?
C8 C7 C12 C15 35.4(6) . . . . ?
C8 C7 C12 C55 -53.7(5) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 C6 -1.4(5) . . . . ?
C9 C10 C11 C17 175.0(3) . . . . ?
C10 C11 C17 C18 -57.3(4) . . . . ?
C10 C11 C17 C20 66.0(4) . . . . ?
C11 C6 C7 C8 -3.7(4) . . . . ?
C11 C6 C7 C12 177.1(3) . . . . ?
C11 C17 C18 C19 -41.9(6) . . . . ?
C11 C17 C20 C21 172.8(5) . . . . ?
C12 C7 C8 C9 179.7(3) . . . . ?
C13 C12 C15 C16 -163.0(8) . . . . ?
C15 C12 C13 C14 -74.9(8) . . . . ?
C18 C17 C20 C21 -62.4(6) . . . . ?
C20 C17 C18 C19 -168.1(5) . . . . ?
C22 N2 C4 Sm1 -157.7(3) . . . . ?
C22 N2 C4 C3 171.6(3) . . . . ?
C22 N2 C4 C5 -12.1(4) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C28 C29 -107.8(4) . . . . ?
C22 C23 C28 C31 126.3(3) . . . . ?
C22 C27 C33 C34 93.2(4) . . . . ?
C22 C27 C33 C36 -141.6(4) . . . . ?
C23 C22 C27 C26 3.0(5) . . . . ?
C23 C22 C27 C33 -172.2(3) . . . . ?
C23 C24 C25 C26 3.2(7) . . . . ?
C23 C28 C29 C30 59.8(4) . . . . ?
C23 C28 C31 C32 -60.8(4) . . . . ?
C24 C23 C28 C29 67.1(4) . . . . ?
C24 C23 C28 C31 -58.8(5) . . . . ?
C24 C25 C26 C27 -4.8(7) . . . . ?
C25 C26 C27 C22 1.7(6) . . . . ?
C25 C26 C27 C33 177.1(4) . . . . ?
C26 C27 C33 C34 -81.8(4) . . . . ?
C26 C27 C33 C36 43.4(5) . . . . ?
C27 C22 C23 C24 -4.5(5) . . . . ?
C27 C22 C23 C28 170.5(3) . . . . ?
C27 C33 C34 C35 176.5(3) . . . . ?
C27 C33 C36 C37 54.6(6) . . . . ?
C28 C23 C24 C25 -173.8(4) . . . . ?
C29 C28 C31 C32 175.5(4) . . . . ?
C31 C28 C29 C30 -173.9(3) . . . . ?
C34 C33 C36 C37 177.5(5) . . . . ?
C36 C33 C34 C35 50.1(5) . . . . ?
C38 C39 C40 C41 1.3(6) . . . . ?
C38 C44 C45 Sm1 -178.3(3) . . . . ?
C38 C44 C45 C46 -178.4(5) . . . . ?
C39 C38 C43 C42 0.4(5) . . . . ?
C39 C38 C44 Sm1 23.8(7) . . . . ?
C39 C38 C44 C45 -160.0(3) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C40 C41 C42 C43 -2.0(6) . . . . ?
C41 C42 C43 C38 1.5(6) . . . . ?
C43 C38 C39 C40 -1.8(5) . . . . ?
C43 C38 C44 Sm1 -156.3(4) . . . . ?
C43 C38 C44 C45 19.9(5) . . . . ?
C44 C38 C39 C40 178.1(3) . . . . ?
C44 C38 C43 C42 -179.5(3) . . . . ?
C44 C45 C46 Sm1 0.1(6) . . . . ?
C44 C45 C46 C47 1.3(11) . . . . ?
C45 C46 C47 Sm1 -1.2(6) . . . . ?
C45 C46 C47 C48 178.3(5) . . . . ?
C46 C47 C48 C49 6.1(6) . . . . ?
C46 C47 C48 C53 -172.3(3) . . . . ?
C47 C48 C49 C50 -179.3(4) . . . . ?
C47 C48 C53 C52 178.8(3) . . . . ?
C48 C49 C50 C51 1.0(8) . . . . ?
C49 C48 C53 C52 0.3(6) . . . . ?
C49 C50 C51 C52 -0.4(9) . . . . ?
C50 C51 C52 C53 -0.1(8) . . . . ?
C51 C52 C53 C48 0.2(7) . . . . ?
C53 C48 C49 C50 -0.9(6) . . . . ?
