#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:54:19 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572263.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_1572263
loop_
_publ_author_name
'MacKenzie, Ross E.'
'Hajdu, Tomáš'
'Seed, John A.'
'Whitehead, George F. S.'
'Adams, Ralph W.'
'Chilton, Nicholas F.'
'Collison, David'
'McInnes, Eric J. L.'
'Goodwin, Conrad A. P.'
_publ_section_title
;
 δ-Bonding modulates the electronic structure of formally divalent
 nd¹ rare earth arene complexes.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15160
_journal_page_last               15169
_journal_paper_doi               10.1039/d4sc03005b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C72 H100 N2 Sm, C4 H10 O'
_chemical_formula_sum            'C76 H110 N2 O Sm'
_chemical_formula_weight         1218.00
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-15 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.35080(10)
_cell_length_b                   24.2551(2)
_cell_length_c                   21.4353(2)
_cell_measurement_reflns_used    27122
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5610
_cell_measurement_theta_min      2.7550
_cell_volume                     6893.48(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -45.00   0.50    1.05    --  -49.61 -30.00 -74.00  138
  2  ω    -34.00   0.00   0.50    1.05    --  -49.61  30.00  85.00   68
  3  ω     58.00  83.00   0.50    1.05    --   49.61  30.00  85.00   50
  4  ω    -18.00  34.00   0.50    1.05    --   49.61 -30.00 -74.00  104
  5  ω   -116.00 -82.00   0.50    4.19    --  -90.00 -30.00 -74.00   68
  6  ω    105.00 178.00   0.50    4.19    --  111.50  30.00  85.00  146
  7  ω    -25.00  20.00   0.50    1.05    --  -49.61  19.00 120.00   90
  8  ω   -121.00 -96.00   0.50    1.05    --  -49.61-125.00  30.00   50
  9  ω    -20.00  24.00   0.50    1.05    --   49.61 -19.00  90.00   88
 10  ω    -23.00  25.00   0.50    1.05    --   49.61 -19.00 150.00   96
 11  ω    -64.00 -32.00   0.50    4.19    --  -90.00  61.00  30.00   64
 12  ω    -44.00 -19.00   0.50    4.19    --  -90.00  45.00-120.00   50
 13  ω    -44.00 -18.00   0.50    4.19    --  -90.00  61.00 -30.00   52
 14  ω    -51.00 -26.00   0.50    4.19    --  -90.00  45.00  90.00   50
 15  ω    -48.00 -23.00   0.50    4.19    --  -90.00  45.00 -90.00   50
 16  ω     54.00  81.00   0.50    4.19    --  111.50 -77.00-120.00   54
 17  ω     44.00  71.00   0.50    4.19    --  111.50 -61.00-120.00   54
 18  ω     41.00  71.00   0.50    4.19    --  111.50 -61.00 120.00   60
 19  ω     41.00  66.00   0.50    4.19    --  111.50 -61.00   0.00   50
 20  ω     43.00  70.00   0.50    4.19    --  111.50 -61.00-180.00   54
 21  ω     42.00  70.00   0.50    4.19    --  111.50 -61.00 -60.00   56
 22  ω    135.00 160.00   0.50    4.19    --  111.50   0.00-120.00   50
 23  ω     49.00 110.00   0.50    4.19    --  111.50   0.00-120.00  122
 24  ω     48.00 106.00   0.50    4.19    --  111.50 -77.00-180.00  116
 25  ω     43.00  69.00   0.50    4.19    --  111.50 -61.00  60.00   52
 26  ω     71.00 104.00   0.50    4.19    --  111.50 -94.00  90.00   66
 27  ω    102.00 178.00   0.50    4.19    --  111.50  45.00-180.00  152
 28  ω     43.00  69.00   0.50    4.19    --  111.50 -61.00 -90.00   52
 29  ω     41.00  68.00   0.50    4.19    --  111.50 -61.00  30.00   54
 30  ω     47.00 103.00   0.50    4.19    --  111.50 -94.00 150.00  112
 31  ω     55.00  94.00   0.50    4.19    --  111.50 -94.00-180.00   78
 32  ω     48.00  92.00   0.50    4.19    --  111.50 -77.00  30.00   88
 33  ω     42.00  68.00   0.50    4.19    --  111.50 -61.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725965000
_diffrn_orient_matrix_UB_12      -0.0244129000
_diffrn_orient_matrix_UB_13      0.0435726000
_diffrn_orient_matrix_UB_21      0.0867167000
_diffrn_orient_matrix_UB_22      -0.0023726000
_diffrn_orient_matrix_UB_23      0.0541094000
_diffrn_orient_matrix_UB_31      -0.0267177000
_diffrn_orient_matrix_UB_32      0.0585697000
_diffrn_orient_matrix_UB_33      0.0203066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.009
_diffrn_reflns_theta_min         2.762
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         14568
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0376
_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)+(0.0375P)²+8.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12617
_reflns_number_total             14568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03005b2.cif
_cod_data_source_block           ccapg119
_cod_depositor_comments
'Adding full bibliography for 1572261--1572275.cif.'
_cod_database_code               1572263
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_usercomment     hs
_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   0.577
_shelx_estimated_absorpt_t_min   0.255
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C76 \\sim O1-C73
 with sigma of 0.02
 O1-C74 \\sim O1-C75
 with sigma of 0.02
 C76-C75 \\sim C74-C73
 with sigma of 0.02
 C72-C70 \\sim C72A-C70 \\sim C71A-C70 \\sim C71-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C72 \\sim C72A \\sim C70 \\sim C71A \\sim C71: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C72A, C72, C70, C71A, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H70A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C71A)=Sof(H71D)=
 Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C13(H13), C16(H16), C19(H19), C34(H34), C49(H49),
 C52(H52), C55(H55), C64(H64), C67(H67), C70(H70A), C70(H70)
6.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C75(H75A,H75B)
6.c Me refined with riding coordinates:
 C73(H73A,H73B,H73C), C76(H76A,H76B,H76C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C24(H24), C26(H26), C39(H39),
 C40(H40), C41(H41), C45(H45), C47(H47), C60(H60), C62(H62)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C72A(H72D,H72E,H72F), C71A(H71D,H71E,
 H71F)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.561
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
Sm1 Sm 0.73902(2) 0.57915(2) 0.68997(2) 0.02123(5) Uani 1 1 d . . . . .
N1 N 0.65337(18) 0.54189(10) 0.77359(12) 0.0264(5) Uani 1 1 d . . . . .
H1 H 0.688(3) 0.5224(15) 0.8038(17) 0.032 Uiso 1 1 d . U . . .
N2 N 0.85274(18) 0.65513(10) 0.71966(12) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.828(3) 0.6895(15) 0.7263(16) 0.031 Uiso 1 1 d . U . . .
O1 O 0.3287(2) 0.72212(10) 0.49879(12) 0.0462(6) Uani 1 1 d D . . . .
C73 C 0.2982(3) 0.67439(18) 0.5908(2) 0.0565(10) Uani 1 1 d D . . . .
H73A H 0.266377 0.677696 0.629599 0.085 Uiso 1 1 calc R U . . .
H73B H 0.267326 0.643765 0.565641 0.085 Uiso 1 1 calc R U . . .
H73C H 0.370479 0.667368 0.601265 0.085 Uiso 1 1 calc R U . . .
C74 C 0.2836(4) 0.72606(18) 0.55461(19) 0.0553(10) Uani 1 1 d D . . . .
H74A H 0.210611 0.733479 0.544499 0.066 Uiso 1 1 calc R U . . .
H74B H 0.313943 0.757123 0.580186 0.066 Uiso 1 1 calc R U . . .
C75 C 0.3165(4) 0.77031(19) 0.4615(2) 0.0642(12) Uani 1 1 d D . . . .
H75A H 0.347229 0.802128 0.485503 0.077 Uiso 1 1 calc R U . . .
H75B H 0.243727 0.778044 0.450483 0.077 Uiso 1 1 calc R U . . .
C76 C 0.3652(4) 0.7629(2) 0.4031(2) 0.0646(12) Uani 1 1 d D . . . .
H76A H 0.356294 0.796457 0.377599 0.097 Uiso 1 1 calc R U . . .
H76B H 0.437297 0.755711 0.414132 0.097 Uiso 1 1 calc R U . . .
H76C H 0.333998 0.731675 0.379181 0.097 Uiso 1 1 calc R U . . .
C1 C 0.5544(2) 0.54175(11) 0.78563(14) 0.0247(6) Uani 1 1 d . . . . .
C2 C 0.4820(2) 0.57024(12) 0.74373(14) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.3803(2) 0.56959(13) 0.75194(16) 0.0314(7) Uani 1 1 d . . . . .
H3 H 0.333025 0.588412 0.722889 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3472(2) 0.54170(14) 0.80218(16) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.277494 0.540963 0.807403 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4168(2) 0.51499(13) 0.84455(15) 0.0319(7) Uani 1 1 d . . . . .
H5 H 0.394135 0.496365 0.879270 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5196(2) 0.51460(12) 0.83776(14) 0.0257(6) Uani 1 1 d . . . . .
C29 C 0.7183(3) 0.60410(16) 0.9785(2) 0.0495(9) Uani 1 1 d . . . . .
H29A H 0.731577 0.591337 1.022063 0.074 Uiso 1 1 calc R U . . .
H29B H 0.705054 0.643855 0.978017 0.074 Uiso 1 1 calc R U . . .
H29C H 0.777081 0.596501 0.956481 0.074 Uiso 1 1 calc R U . . .
C30 C 0.5372(3) 0.58152(15) 0.9821(2) 0.0460(9) Uani 1 1 d . . . . .
H30A H 0.477903 0.563210 0.960048 0.069 Uiso 1 1 calc R U . . .
H30B H 0.523372 0.620969 0.985980 0.069 Uiso 1 1 calc R U . . .
H30C H 0.552671 0.565401 1.024060 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6145(2) 0.42912(12) 0.87339(14) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.6261(3) 0.57378(12) 0.94557(15) 0.0327(7) Uani 1 1 d . . . . .
H28 H 0.608571 0.591357 0.903503 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8224(3) 0.39868(14) 1.00652(15) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.820371 0.359193 0.993012 0.043 Uiso 1 1 calc R U . . .
C32 C 0.9266(3) 0.42092(16) 0.99824(18) 0.0442(8) Uani 1 1 d . . . . .
H32A H 0.937957 0.417855 0.954025 0.066 Uiso 1 1 calc R U . . .
H32B H 0.977890 0.399528 1.024272 0.066 Uiso 1 1 calc R U . . .
H32C H 0.931001 0.459708 1.011072 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5211(2) 0.60004(12) 0.69062(15) 0.0261(6) Uani 1 1 d . . . . .
C8 C 0.5628(2) 0.65351(12) 0.70033(15) 0.0274(6) Uani 1 1 d . . . . .
C9 C 0.6057(2) 0.67911(12) 0.65240(15) 0.0297(6) Uani 1 1 d . . . . .
H9 H 0.635914 0.714310 0.660028 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6065(2) 0.65522(13) 0.59309(15) 0.0312(6) Uani 1 1 d . . . . .
C11 C 0.5657(2) 0.60246(14) 0.58481(15) 0.0330(7) Uani 1 1 d . . . . .
H11 H 0.566864 0.584841 0.545319 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5231(2) 0.57428(12) 0.63254(15) 0.0304(6) Uani 1 1 d . . . . .
C13 C 0.5522(2) 0.68417(13) 0.76135(16) 0.0319(7) Uani 1 1 d . . . . .
H13 H 0.541369 0.656343 0.794327 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6438(3) 0.71924(18) 0.7855(2) 0.0494(10) Uani 1 1 d . . . . .
H14A H 0.703880 0.695802 0.791835 0.074 Uiso 1 1 calc R U . . .
H14B H 0.632428 0.736425 0.825449 0.074 Uiso 1 1 calc R U . . .
H14C H 0.653657 0.747988 0.754677 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4582(3) 0.72057(15) 0.7505(2) 0.0438(8) Uani 1 1 d . . . . .
H15A H 0.465327 0.746443 0.716179 0.066 Uiso 1 1 calc R U . . .
H15B H 0.450342 0.741208 0.788929 0.066 Uiso 1 1 calc R U . . .
H15C H 0.398643 0.697378 0.739422 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6466(3) 0.68850(14) 0.54096(16) 0.0373(7) Uani 1 1 d . . . . .
H16 H 0.720667 0.693889 0.552785 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5967(3) 0.74607(15) 0.53580(19) 0.0483(9) Uani 1 1 d . . . . .
H17A H 0.523373 0.741916 0.527178 0.072 Uiso 1 1 calc R U . . .
H17B H 0.621820 0.766746 0.501554 0.072 Uiso 1 1 calc R U . . .
H17C H 0.613269 0.766061 0.575397 0.072 Uiso 1 1 calc R U . . .
C18 C 0.6322(3) 0.66094(17) 0.47772(19) 0.0518(10) Uani 1 1 d . . . . .
H18A H 0.663327 0.624305 0.480829 0.078 Uiso 1 1 calc R U . . .
H18B H 0.663914 0.683265 0.447366 0.078 Uiso 1 1 calc R U . . .
H18C H 0.559942 0.657293 0.463742 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4768(3) 0.51751(13) 0.62105(17) 0.0382(8) Uani 1 1 d . . . . .
H19 H 0.459506 0.504610 0.662775 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5475(4) 0.47684(19) 0.6014(4) 0.108(3) Uani 1 1 d . . . . .
H20A H 0.569222 0.488058 0.561193 0.163 Uiso 1 1 calc R U . . .
H20B H 0.514419 0.440779 0.596725 0.163 Uiso 1 1 calc R U . . .
H20C H 0.606418 0.474407 0.633232 0.163 Uiso 1 1 calc R U . . .
C21 C 0.3795(3) 0.51954(17) 0.5793(2) 0.0547(11) Uani 1 1 d . . . . .
H21A H 0.330044 0.540616 0.599847 0.082 Uiso 1 1 calc R U . . .
H21B H 0.354492 0.481956 0.570981 0.082 Uiso 1 1 calc R U . . .
H21C H 0.390040 0.537376 0.539547 0.082 Uiso 1 1 calc R U . . .
C33 C 0.8039(3) 0.40006(16) 1.07545(16) 0.0439(8) Uani 1 1 d . . . . .
H33A H 0.806605 0.438276 1.090405 0.066 Uiso 1 1 calc R U . . .
H33B H 0.855817 0.378303 1.100474 0.066 Uiso 1 1 calc R U . . .
H33C H 0.737258 0.384504 1.079711 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5576(3) 0.39693(13) 0.81959(15) 0.0352(7) Uani 1 1 d . . . . .
H34 H 0.516207 0.423818 0.792196 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6293(3) 0.36837(18) 0.77926(18) 0.0521(10) Uani 1 1 d . . . . .
H35A H 0.674596 0.395748 0.764021 0.078 Uiso 1 1 calc R U . . .
H35B H 0.590059 0.350423 0.743386 0.078 Uiso 1 1 calc R U . . .
H35C H 0.669034 0.340630 0.804510 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4857(3) 0.35584(16) 0.84423(19) 0.0452(9) Uani 1 1 d . . . . .
H36A H 0.524291 0.329086 0.871640 0.068 Uiso 1 1 calc R U . . .
H36B H 0.447975 0.336482 0.808839 0.068 Uiso 1 1 calc R U . . .
H36C H 0.438556 0.375466 0.868103 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5938(2) 0.48507(12) 0.88330(14) 0.0250(6) Uani 1 1 d . . . . .
C23 C 0.6468(2) 0.51292(12) 0.93456(14) 0.0265(6) Uani 1 1 d . . . . .
C24 C 0.7184(2) 0.48406(12) 0.97441(14) 0.0290(6) Uani 1 1 d . . . . .
H24 H 0.753401 0.502779 1.009331 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7407(2) 0.42887(12) 0.96492(15) 0.0297(6) Uani 1 1 d . . . . .
C26 C 0.6877(2) 0.40215(13) 0.91423(14) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.701521 0.364407 0.907086 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9558(2) 0.65863(11) 0.73303(13) 0.0227(5) Uani 1 1 d . . . . .
C38 C 1.0147(2) 0.61079(11) 0.72468(13) 0.0224(5) Uani 1 1 d . . . . .
C39 C 1.1183(2) 0.61155(12) 0.73740(14) 0.0266(6) Uani 1 1 d . . . . .
H39 H 1.155508 0.579018 0.731281 0.032 Uiso 1 1 calc R U . . .
C40 C 1.1694(2) 0.65921(12) 0.75908(15) 0.0281(6) Uani 1 1 d . . . . .
H40 H 1.240843 0.659563 0.767577 0.034 Uiso 1 1 calc R U . . .
C41 C 1.1134(2) 0.70602(12) 0.76790(14) 0.0276(6) Uani 1 1 d . . . . .
H41 H 1.147460 0.738562 0.783189 0.033 Uiso 1 1 calc R U . . .
C42 C 1.0091(2) 0.70695(11) 0.75513(13) 0.0238(6) Uani 1 1 d . . . . .
C43 C 0.95885(19) 0.55965(11) 0.70325(13) 0.0216(5) Uani 1 1 d . . . . .
C44 C 0.9291(2) 0.55014(11) 0.63889(13) 0.0238(6) Uani 1 1 d . . . . .
C45 C 0.8739(2) 0.50270(12) 0.62019(14) 0.0264(6) Uani 1 1 d . . . . .
H45 H 0.855366 0.496214 0.576665 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8453(2) 0.46450(11) 0.66379(14) 0.0243(6) Uani 1 1 d . . . . .
C47 C 0.8728(2) 0.47583(11) 0.72729(13) 0.0231(5) Uani 1 1 d . . . . .
H47 H 0.851101 0.451401 0.757637 0.028 Uiso 1 1 calc R U . . .
C48 C 0.9307(2) 0.52138(11) 0.74809(13) 0.0220(5) Uani 1 1 d . . . . .
C49 C 0.9602(3) 0.59020(13) 0.58973(15) 0.0319(7) Uani 1 1 d . . . . .
H49 H 0.971080 0.627027 0.610394 0.038 Uiso 1 1 calc R U . . .
C50 C 0.8789(3) 0.59720(17) 0.53410(18) 0.0492(9) Uani 1 1 d . . . . .
H50A H 0.872380 0.562941 0.509732 0.074 Uiso 1 1 calc R U . . .
H50B H 0.897743 0.627337 0.507331 0.074 Uiso 1 1 calc R U . . .
H50C H 0.814439 0.605828 0.549486 0.074 Uiso 1 1 calc R U . . .
C51 C 1.0595(3) 0.57259(18) 0.5681(2) 0.0535(10) Uani 1 1 d . . . . .
H51A H 1.111239 0.570367 0.604463 0.080 Uiso 1 1 calc R U . . .
H51B H 1.079985 0.599639 0.538126 0.080 Uiso 1 1 calc R U . . .
H51C H 1.051432 0.536391 0.547875 0.080 Uiso 1 1 calc R U . . .
C52 C 0.7925(2) 0.41019(12) 0.64454(14) 0.0279(6) Uani 1 1 d . . . . .
H52 H 0.726322 0.410262 0.662117 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7704(3) 0.40187(16) 0.57445(17) 0.0451(9) Uani 1 1 d . . . . .
H53A H 0.731277 0.433217 0.555875 0.068 Uiso 1 1 calc R U . . .
H53B H 0.731552 0.367849 0.566027 0.068 Uiso 1 1 calc R U . . .
H53C H 0.833956 0.399155 0.555983 0.068 Uiso 1 1 calc R U . . .
C54 C 0.8533(3) 0.36129(14) 0.6738(2) 0.0523(10) Uani 1 1 d . . . . .
H54A H 0.920339 0.361175 0.659440 0.078 Uiso 1 1 calc R U . . .
H54B H 0.818307 0.326858 0.661105 0.078 Uiso 1 1 calc R U . . .
H54C H 0.860287 0.364506 0.719710 0.078 Uiso 1 1 calc R U . . .
C55 C 0.9677(2) 0.52713(12) 0.81765(13) 0.0240(6) Uani 1 1 d . . . . .
H55 H 1.002331 0.563603 0.823900 0.029 Uiso 1 1 calc R U . . .
C56 C 0.8838(2) 0.52553(14) 0.85990(15) 0.0329(7) Uani 1 1 d . . . . .
H56A H 0.836909 0.556054 0.849010 0.049 Uiso 1 1 calc R U . . .
H56B H 0.912937 0.529073 0.903855 0.049 Uiso 1 1 calc R U . . .
H56C H 0.847543 0.490441 0.854063 0.049 Uiso 1 1 calc R U . . .
C57 C 1.0462(2) 0.48203(13) 0.83646(15) 0.0320(7) Uani 1 1 d . . . . .
H57A H 1.015235 0.445709 0.828332 0.048 Uiso 1 1 calc R U . . .
H57B H 1.070311 0.485435 0.881265 0.048 Uiso 1 1 calc R U . . .
H57C H 1.103048 0.486181 0.811799 0.048 Uiso 1 1 calc R U . . .
C58 C 0.9510(2) 0.75854(11) 0.76537(14) 0.0244(6) Uani 1 1 d . . . . .
C59 C 0.9205(2) 0.79316(12) 0.71453(15) 0.0304(6) Uani 1 1 d . . . . .
C60 C 0.8652(2) 0.84069(12) 0.72404(16) 0.0327(7) Uani 1 1 d . . . . .
H60 H 0.844909 0.864151 0.689359 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8394(2) 0.85442(12) 0.78246(16) 0.0316(7) Uani 1 1 d . . . . .
C62 C 0.8702(2) 0.81972(13) 0.83272(16) 0.0327(7) Uani 1 1 d . . . . .
H62 H 0.852604 0.828741 0.873166 0.039 Uiso 1 1 calc R U . . .
C63 C 0.9265(2) 0.77180(12) 0.82547(15) 0.0291(6) Uani 1 1 d . . . . .
C64 C 0.9499(3) 0.78060(14) 0.64936(15) 0.0378(7) Uani 1 1 d . . . . .
H64 H 0.955585 0.739639 0.645841 0.045 Uiso 1 1 calc R U . . .
C65 C 0.8716(4) 0.7997(2) 0.59611(19) 0.0650(12) Uani 1 1 d . . . . .
H65A H 0.874719 0.839957 0.592301 0.098 Uiso 1 1 calc R U . . .
H65B H 0.804171 0.788856 0.605211 0.098 Uiso 1 1 calc R U . . .
H65C H 0.885807 0.782717 0.556617 0.098 Uiso 1 1 calc R U . . .
C66 C 1.0534(3) 0.80495(17) 0.64184(19) 0.0515(10) Uani 1 1 d . . . . .
H66A H 1.071648 0.795821 0.600088 0.077 Uiso 1 1 calc R U . . .
H66B H 1.103829 0.789528 0.674040 0.077 Uiso 1 1 calc R U . . .
H66C H 1.051129 0.845099 0.646587 0.077 Uiso 1 1 calc R U . . .
C67 C 0.7785(3) 0.90654(14) 0.79046(18) 0.0399(8) Uani 1 1 d . . . . .
H67 H 0.763082 0.923300 0.747792 0.048 Uiso 1 1 calc R U . . .
C68 C 0.6784(3) 0.89470(17) 0.8142(2) 0.0513(10) Uani 1 1 d . . . . .
H68A H 0.690055 0.881206 0.857526 0.077 Uiso 1 1 calc R U . . .
H68B H 0.641977 0.866630 0.787553 0.077 Uiso 1 1 calc R U . . .
H68C H 0.638186 0.928579 0.812863 0.077 Uiso 1 1 calc R U . . .
C69 C 0.8400(3) 0.94878(14) 0.8311(2) 0.0470(9) Uani 1 1 d . . . . .
H69A H 0.801386 0.983055 0.832143 0.070 Uiso 1 1 calc R U . . .
H69B H 0.903230 0.956125 0.813558 0.070 Uiso 1 1 calc R U . . .
H69C H 0.855081 0.934346 0.873916 0.070 Uiso 1 1 calc R U . . .
C70 C 0.9592(3) 0.73518(14) 0.88177(16) 0.0404(8) Uani 1 1 d D U . . .
H70A H 0.987190 0.700805 0.864725 0.048 Uiso 0.371(18) 1 calc R U P A 2
H70 H 1.022400 0.716423 0.872253 0.048 Uiso 0.629(18) 1 calc R U P A 1
C71 C 0.8879(6) 0.6912(3) 0.8911(4) 0.042(2) Uani 0.629(18) 1 d D U P A 1
H71A H 0.915718 0.667881 0.926187 0.064 Uiso 0.629(18) 1 calc R U P A 1
H71B H 0.876087 0.668940 0.852786 0.064 Uiso 0.629(18) 1 calc R U P A 1
H71C H 0.824106 0.707397 0.900437 0.064 Uiso 0.629(18) 1 calc R U P A 1
C72 C 0.9889(8) 0.7692(3) 0.9426(3) 0.047(2) Uani 0.629(18) 1 d D U P A 1
H72A H 1.024898 0.745465 0.974746 0.070 Uiso 0.629(18) 1 calc R U P A 1
H72B H 0.927836 0.783742 0.957994 0.070 Uiso 0.629(18) 1 calc R U P A 1
H72C H 1.032600 0.799897 0.933384 0.070 Uiso 0.629(18) 1 calc R U P A 1
C72A C 1.0346(14) 0.7549(8) 0.9304(9) 0.073(6) Uani 0.371(18) 1 d D U P A 2
H72D H 1.014931 0.791330 0.944530 0.109 Uiso 0.371(18) 1 calc R U P A 2
H72E H 1.099735 0.757571 0.913798 0.109 Uiso 0.371(18) 1 calc R U P A 2
H72F H 1.040186 0.729155 0.965873 0.109 Uiso 0.371(18) 1 calc R U P A 2
C71A C 0.8631(10) 0.7171(11) 0.9136(7) 0.074(6) Uani 0.371(18) 1 d D U P A 2
H71D H 0.881556 0.687341 0.943713 0.111 Uiso 0.371(18) 1 calc R U P A 2
H71E H 0.810516 0.704039 0.881205 0.111 Uiso 0.371(18) 1 calc R U P A 2
H71F H 0.837693 0.748654 0.935559 0.111 Uiso 0.371(18) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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 N2 115.25(9) . . ?
N1 Sm1 C7 60.52(8) . . ?
N1 Sm1 C8 74.06(8) . . ?
N1 Sm1 C9 100.42(8) . . ?
N1 Sm1 C10 115.43(8) . . ?
N1 Sm1 C11 103.37(9) . . ?
N1 Sm1 C12 76.93(8) . . ?
N1 Sm1 C43 114.88(8) . . ?
N1 Sm1 C44 133.36(8) . . ?
N1 Sm1 C45 119.26(8) . . ?
N1 Sm1 C46 93.62(8) . . ?
N1 Sm1 C47 79.40(8) . . ?
N1 Sm1 C48 88.43(8) . . ?
N2 Sm1 C7 117.06(8) . . ?
N2 Sm1 C8 89.77(8) . . ?
N2 Sm1 C9 78.10(8) . . ?
N2 Sm1 C10 90.79(8) . . ?
N2 Sm1 C11 116.42(9) . . ?
N2 Sm1 C12 132.79(8) . . ?
N2 Sm1 C43 60.78(8) . . ?
N2 Sm1 C44 74.96(8) . . ?
N2 Sm1 C45 101.57(8) . . ?
N2 Sm1 C46 115.44(8) . . ?
N2 Sm1 C47 102.75(8) . . ?
N2 Sm1 C48 76.85(8) . . ?
C7 Sm1 C8 27.55(8) . . ?
C7 Sm1 C9 47.36(8) . . ?
C7 Sm1 C10 55.05(8) . . ?
C7 Sm1 C11 47.00(9) . . ?
C7 Sm1 C12 27.09(9) . . ?
C7 Sm1 C44 158.21(8) . . ?
C7 Sm1 C45 137.32(8) . . ?
C7 Sm1 C46 127.34(8) . . ?
C7 Sm1 C47 132.03(8) . . ?
C7 Sm1 C48 148.84(8) . . ?
C8 Sm1 C9 26.36(8) . . ?
C8 Sm1 C10 46.57(8) . . ?
C8 Sm1 C11 54.23(9) . . ?
C8 Sm1 C12 47.83(9) . . ?
C8 Sm1 C45 154.84(8) . . ?
C8 Sm1 C46 154.78(8) . . ?
C8 Sm1 C47 153.43(8) . . ?
C8 Sm1 C48 151.05(8) . . ?
C9 Sm1 C10 25.92(9) . . ?
C9 Sm1 C11 45.54(9) . . ?
C9 Sm1 C45 134.60(8) . . ?
C9 Sm1 C46 153.95(8) . . ?
C9 Sm1 C47 179.14(8) . . ?
C10 Sm1 C46 128.13(8) . . ?
C11 Sm1 C10 25.75(8) . . ?
C11 Sm1 C45 100.71(8) . . ?
C11 Sm1 C46 109.91(8) . . ?
C11 Sm1 C47 133.66(8) . . ?
C12 Sm1 C9 54.69(8) . . ?
C12 Sm1 C10 46.88(8) . . ?
C12 Sm1 C11 26.64(8) . . ?
C12 Sm1 C45 111.35(8) . . ?
C12 Sm1 C46 108.54(8) . . ?
C12 Sm1 C47 124.46(8) . . ?
C12 Sm1 C48 150.27(8) . . ?
C43 Sm1 C7 174.21(8) . . ?
C43 Sm1 C8 150.48(8) . . ?
C43 Sm1 C9 133.88(8) . . ?
C43 Sm1 C10 129.08(8) . . ?
C43 Sm1 C11 138.67(8) . . ?
C43 Sm1 C12 158.29(8) . . ?
C43 Sm1 C44 27.55(8) . . ?
C43 Sm1 C45 47.28(8) . . ?
C43 Sm1 C46 54.69(7) . . ?
C43 Sm1 C47 46.80(7) . . ?
C43 Sm1 C48 27.25(7) . . ?
C44 Sm1 C8 152.24(8) . . ?
C44 Sm1 C9 126.00(8) . . ?
C44 Sm1 C10 109.49(8) . . ?
C44 Sm1 C11 112.00(8) . . ?
C44 Sm1 C12 131.45(9) . . ?
C44 Sm1 C45 26.62(8) . . ?
C44 Sm1 C46 46.60(7) . . ?
C44 Sm1 C47 54.27(8) . . ?
C44 Sm1 C48 47.82(8) . . ?
C45 Sm1 C10 110.21(8) . . ?
C45 Sm1 C46 25.65(8) . . ?
C45 Sm1 C47 45.17(8) . . ?
C47 Sm1 C10 153.53(8) . . ?
C47 Sm1 C46 25.44(7) . . ?
C48 Sm1 C9 154.86(8) . . ?
C48 Sm1 C10 156.11(8) . . ?
C48 Sm1 C11 154.52(8) . . ?
C48 Sm1 C45 54.11(8) . . ?
C48 Sm1 C46 45.99(7) . . ?
C48 Sm1 C47 25.99(7) . . ?
Sm1 N1 H1 120(2) . . ?
C1 N1 Sm1 133.61(19) . . ?
C1 N1 H1 107(2) . . ?
Sm1 N2 H2 121(2) . . ?
C37 N2 Sm1 133.01(19) . . ?
C37 N2 H2 106(2) . . ?
C74 O1 C75 113.1(3) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
O1 C74 C73 110.3(3) . . ?
O1 C74 H74A 109.6 . . ?
O1 C74 H74B 109.6 . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
O1 C75 H75A 109.7 . . ?
O1 C75 H75B 109.7 . . ?
O1 C75 C76 110.0(4) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N1 C1 C2 118.6(3) . . ?
N1 C1 C6 123.9(3) . . ?
C2 C1 C6 117.5(3) . . ?
C1 C2 C7 116.4(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 122.4(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C22 119.0(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C22 121.4(3) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C22 C27 C34 121.4(3) . . ?
C26 C27 C34 119.1(3) . . ?
C26 C27 C22 119.5(3) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 C29 109.8(3) . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C23 111.6(3) . . ?
C23 C28 C29 112.7(3) . . ?
C23 C28 H28 107.5 . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 111.0(3) . . ?
C33 C31 H31 107.4 . . ?
C25 C31 H31 107.4 . . ?
C25 C31 C32 111.4(3) . . ?
C25 C31 C33 111.8(3) . . ?
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 . . ?
C2 C7 Sm1 110.67(17) . . ?
C8 C7 Sm1 77.73(16) . . ?
C8 C7 C2 119.8(3) . . ?
C12 C7 Sm1 78.31(17) . . ?
C12 C7 C2 120.5(3) . . ?
C12 C7 C8 119.5(3) . . ?
C7 C8 Sm1 74.72(16) . . ?
C7 C8 C13 119.9(3) . . ?
C9 C8 Sm1 79.48(17) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 C13 120.4(3) . . ?
C13 C8 Sm1 120.64(19) . . ?
Sm1 C9 H9 116.4 . . ?
C8 C9 Sm1 74.17(16) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.5(3) . . ?
C10 C9 Sm1 81.08(17) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 Sm1 73.00(17) . . ?
C9 C10 C16 119.2(3) . . ?
C11 C10 Sm1 74.19(17) . . ?
C11 C10 C9 116.9(3) . . ?
C11 C10 C16 123.9(3) . . ?
C16 C10 Sm1 124.9(2) . . ?
Sm1 C11 H11 118.7 . . ?
C10 C11 Sm1 80.06(18) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(3) . . ?
C12 C11 Sm1 73.28(17) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 Sm1 74.60(17) . . ?
C7 C12 C11 118.9(3) . . ?
C7 C12 C19 120.1(3) . . ?
C11 C12 Sm1 80.08(18) . . ?
C11 C12 C19 121.0(3) . . ?
C19 C12 Sm1 117.1(2) . . ?
C8 C13 H13 108.2 . . ?
C8 C13 C14 114.3(3) . . ?
C8 C13 C15 107.9(3) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 109.8(3) . . ?
C15 C13 H13 108.2 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.8 . . ?
C10 C16 C17 110.2(3) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 C10 114.0(3) . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 109.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 105.7 . . ?
C20 C19 C12 113.3(3) . . ?
C20 C19 H19 105.7 . . ?
C20 C19 C21 113.4(4) . . ?
C21 C19 C12 112.2(3) . . ?
C21 C19 H19 105.7 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34 107.6 . . ?
C27 C34 C35 111.9(3) . . ?
C27 C34 C36 110.6(3) . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 111.2(3) . . ?
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 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C22 C6 119.5(3) . . ?
C27 C22 C23 119.5(3) . . ?
C23 C22 C6 121.0(3) . . ?
C22 C23 C28 120.1(3) . . ?
C24 C23 C28 121.0(3) . . ?
C24 C23 C22 118.9(3) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C31 122.0(3) . . ?
C26 C25 C31 120.1(3) . . ?
C26 C25 C24 117.8(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26 119.1 . . ?
N2 C37 C38 118.5(2) . . ?
N2 C37 C42 124.7(3) . . ?
C42 C37 C38 116.8(2) . . ?
C37 C38 C43 116.9(2) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 C43 121.7(2) . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(3) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.1(3) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C58 119.2(2) . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 C58 120.5(3) . . ?
C38 C43 Sm1 110.59(16) . . ?
C44 C43 Sm1 76.64(15) . . ?
C44 C43 C38 120.7(2) . . ?
C44 C43 C48 119.3(3) . . ?
C48 C43 Sm1 80.29(15) . . ?
C48 C43 C38 119.9(2) . . ?
C43 C44 Sm1 75.81(15) . . ?
C43 C44 C49 120.2(3) . . ?
C45 C44 Sm1 81.73(16) . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 C49 120.2(3) . . ?
C49 C44 Sm1 114.70(18) . . ?
Sm1 C45 H45 118.4 . . ?
C44 C45 Sm1 71.64(15) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 121.9(3) . . ?
C46 C45 Sm1 81.59(16) . . ?
C46 C45 H45 119.0 . . ?
C45 C46 Sm1 72.76(16) . . ?
C45 C46 C52 122.9(3) . . ?
C47 C46 Sm1 74.30(15) . . ?
C47 C46 C45 117.3(3) . . ?
C47 C46 C52 119.6(3) . . ?
C52 C46 Sm1 126.62(18) . . ?
Sm1 C47 H47 117.6 . . ?
C46 C47 Sm1 80.26(16) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 Sm1 74.04(15) . . ?
C48 C47 C46 122.8(3) . . ?
C48 C47 H47 118.6 . . ?
C43 C48 Sm1 72.47(15) . . ?
C43 C48 C55 121.6(2) . . ?
C47 C48 Sm1 79.96(16) . . ?
C47 C48 C43 118.9(3) . . ?
C47 C48 C55 119.4(2) . . ?
C55 C48 Sm1 121.19(17) . . ?
C44 C49 H49 107.5 . . ?
C50 C49 C44 112.6(3) . . ?
C50 C49 H49 107.5 . . ?
C51 C49 C44 110.5(3) . . ?
C51 C49 H49 107.5 . . ?
C51 C49 C50 111.1(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C52 H52 107.3 . . ?
C46 C52 C54 110.6(3) . . ?
C53 C52 C46 114.5(3) . . ?
C53 C52 H52 107.3 . . ?
C53 C52 C54 109.7(3) . . ?
C54 C52 H52 107.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55 107.7 . . ?
C48 C55 C57 109.0(2) . . ?
C56 C55 C48 113.9(2) . . ?
C56 C55 H55 107.7 . . ?
C56 C55 C57 110.7(2) . . ?
C57 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C42 119.7(3) . . ?
C59 C58 C63 120.0(3) . . ?
C63 C58 C42 120.3(3) . . ?
C58 C59 C64 120.8(3) . . ?
C60 C59 C58 119.5(3) . . ?
C60 C59 C64 119.7(3) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.7(3) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C62 118.3(3) . . ?
C60 C61 C67 119.8(3) . . ?
C62 C61 C67 121.9(3) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 122.0(3) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 C70 121.2(3) . . ?
C62 C63 C58 118.5(3) . . ?
C62 C63 C70 120.3(3) . . ?
C59 C64 H64 107.3 . . ?
C59 C64 C65 113.4(3) . . ?
C59 C64 C66 110.6(3) . . ?
C65 C64 H64 107.3 . . ?
C65 C64 C66 110.6(3) . . ?
C66 C64 H64 107.3 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C67 H67 106.8 . . ?
C68 C67 C61 112.6(3) . . ?
C68 C67 H67 106.8 . . ?
C68 C67 C69 112.0(3) . . ?
C69 C67 C61 111.3(3) . . ?
C69 C67 H67 106.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70A 106.4 . . ?
C63 C70 H70 106.0 . . ?
C63 C70 C72 112.1(4) . . ?
C63 C70 C71A 109.3(7) . . ?
C71 C70 C63 113.8(4) . . ?
C71 C70 H70 106.0 . . ?
C71 C70 C72 112.3(5) . . ?
C72 C70 H70 106.0 . . ?
C72A C70 C63 119.4(7) . . ?
C72A C70 H70A 106.4 . . ?
C72A C70 C71A 108.2(9) . . ?
C71A C70 H70A 106.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C72A H72D 109.5 . . ?
C70 C72A H72E 109.5 . . ?
C70 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C70 C71A H71D 109.5 . . ?
C70 C71A H71E 109.5 . . ?
C70 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 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
Sm1 N1 2.412(2) . ?
Sm1 N2 2.425(2) . ?
Sm1 C7 2.955(3) . ?
Sm1 C8 2.994(3) . ?
Sm1 C9 3.059(3) . ?
Sm1 C10 3.160(3) . ?
Sm1 C11 3.087(3) . ?
Sm1 C12 3.002(3) . ?
Sm1 C43 2.953(3) . ?
Sm1 C44 2.964(3) . ?
Sm1 C45 3.090(3) . ?
Sm1 C46 3.201(3) . ?
Sm1 C47 3.127(3) . ?
Sm1 C48 3.053(3) . ?
N1 H1 0.89(4) . ?
N1 C1 1.376(4) . ?
N2 H2 0.91(4) . ?
N2 C37 1.374(4) . ?
O1 C74 1.404(5) . ?
O1 C75 1.415(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.475(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.486(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C1 C2 1.420(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.493(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C22 1.490(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.533(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.508(5) . ?
C27 C34 1.520(4) . ?
C27 C22 1.406(4) . ?
C27 C26 1.396(4) . ?
C28 H28 1.0000 . ?
C28 C23 1.525(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.522(5) . ?
C31 C33 1.527(5) . ?
C31 C25 1.514(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 C8 1.417(4) . ?
C7 C12 1.396(5) . ?
C8 C9 1.381(4) . ?
C8 C13 1.525(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(5) . ?
C10 C11 1.394(5) . ?
C10 C16 1.526(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(4) . ?
C12 C19 1.517(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(5) . ?
C13 C15 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.546(5) . ?
C16 C18 1.503(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.461(6) . ?
C19 C21 1.490(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.528(5) . ?
C34 C36 1.521(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C22 C23 1.407(4) . ?
C23 C24 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C37 C38 1.425(4) . ?
C37 C42 1.423(4) . ?
C38 C39 1.378(4) . ?
C38 C43 1.492(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(4) . ?
C42 C58 1.502(4) . ?
C43 C44 1.409(4) . ?
C43 C48 1.418(4) . ?
C44 C45 1.399(4) . ?
C44 C49 1.526(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.401(4) . ?
C46 C47 1.395(4) . ?
C46 C52 1.528(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(4) . ?
C48 C55 1.521(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.525(5) . ?
C49 C51 1.516(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.510(5) . ?
C52 C54 1.530(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.521(4) . ?
C55 C57 1.536(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.398(4) . ?
C58 C63 1.403(4) . ?
C59 C60 1.397(4) . ?
C59 C64 1.525(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(5) . ?
C61 C62 1.391(5) . ?
C61 C67 1.523(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.402(4) . ?
C63 C70 1.521(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.526(5) . ?
C64 C66 1.529(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.512(5) . ?
C67 C69 1.522(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 1.0000 . ?
C70 H70 1.0000 . ?
C70 C71 1.458(7) . ?
C70 C72 1.555(7) . ?
C70 C72A 1.442(12) . ?
C70 C71A 1.585(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 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
Sm1 N1 C1 C2 -2.7(4) . . . . ?
Sm1 N1 C1 C6 177.2(2) . . . . ?
Sm1 N2 C37 C38 5.5(4) . . . . ?
Sm1 N2 C37 C42 -174.3(2) . . . . ?
Sm1 C7 C8 C9 68.2(2) . . . . ?
Sm1 C7 C8 C13 -116.9(2) . . . . ?
Sm1 C7 C12 C11 -69.1(3) . . . . ?
Sm1 C7 C12 C19 112.7(3) . . . . ?
Sm1 C8 C9 C10 68.2(3) . . . . ?
Sm1 C8 C13 C14 54.7(3) . . . . ?
Sm1 C8 C13 C15 177.2(2) . . . . ?
Sm1 C9 C10 C11 61.7(3) . . . . ?
Sm1 C9 C10 C16 -121.0(3) . . . . ?
Sm1 C10 C11 C12 62.7(3) . . . . ?
Sm1 C10 C16 C17 -139.0(3) . . . . ?
Sm1 C10 C16 C18 97.9(3) . . . . ?
Sm1 C11 C12 C7 66.1(3) . . . . ?
Sm1 C11 C12 C19 -115.7(3) . . . . ?
Sm1 C12 C19 C20 -36.5(5) . . . . ?
Sm1 C12 C19 C21 -166.4(3) . . . . ?
Sm1 C43 C44 C45 -71.7(2) . . . . ?
Sm1 C43 C44 C49 110.6(2) . . . . ?
Sm1 C43 C48 C47 67.5(2) . . . . ?
Sm1 C43 C48 C55 -116.3(2) . . . . ?
Sm1 C44 C45 C46 -67.2(3) . . . . ?
Sm1 C44 C49 C50 -56.7(3) . . . . ?
Sm1 C44 C49 C51 178.4(2) . . . . ?
Sm1 C45 C46 C47 -61.4(2) . . . . ?
Sm1 C45 C46 C52 122.9(3) . . . . ?
Sm1 C46 C47 C48 -63.7(2) . . . . ?
Sm1 C46 C52 C53 90.4(3) . . . . ?
Sm1 C46 C52 C54 -145.1(3) . . . . ?
Sm1 C47 C48 C43 -63.4(2) . . . . ?
Sm1 C47 C48 C55 120.3(2) . . . . ?
Sm1 C48 C55 C56 40.4(3) . . . . ?
Sm1 C48 C55 C57 164.49(18) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
N1 C1 C2 C7 -2.1(4) . . . . ?
N1 C1 C6 C5 -177.4(3) . . . . ?
N1 C1 C6 C22 1.1(4) . . . . ?
N2 C37 C38 C39 -179.8(3) . . . . ?
N2 C37 C38 C43 -1.4(4) . . . . ?
N2 C37 C42 C41 179.3(3) . . . . ?
N2 C37 C42 C58 0.3(4) . . . . ?
C74 O1 C75 C76 -179.5(4) . . . . ?
C75 O1 C74 C73 179.4(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C7 Sm1 4.4(3) . . . . ?
C1 C2 C7 C8 -83.0(3) . . . . ?
C1 C2 C7 C12 92.8(3) . . . . ?
C1 C6 C22 C27 -90.2(3) . . . . ?
C1 C6 C22 C23 87.1(4) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C2 C1 C6 C22 -179.0(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C7 C8 Sm1 107.0(2) . . . . ?
C2 C7 C8 C9 175.1(3) . . . . ?
C2 C7 C8 C13 -9.9(4) . . . . ?
C2 C7 C12 Sm1 -107.2(2) . . . . ?
C2 C7 C12 C11 -176.4(3) . . . . ?
C2 C7 C12 C19 5.5(4) . . . . ?
C3 C2 C7 Sm1 -174.9(2) . . . . ?
C3 C2 C7 C8 97.7(4) . . . . ?
C3 C2 C7 C12 -86.6(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 C22 -179.2(3) . . . . ?
C5 C6 C22 C27 88.3(4) . . . . ?
C5 C6 C22 C23 -94.4(4) . . . . ?
C6 C1 C2 C3 -2.7(4) . . . . ?
C6 C1 C2 C7 177.9(3) . . . . ?
C6 C22 C23 C28 2.1(4) . . . . ?
C6 C22 C23 C24 -177.4(3) . . . . ?
C29 C28 C23 C22 -151.1(3) . . . . ?
C29 C28 C23 C24 28.4(4) . . . . ?
C30 C28 C23 C22 84.8(4) . . . . ?
C30 C28 C23 C24 -95.7(4) . . . . ?
C27 C22 C23 C28 179.4(3) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
C28 C23 C24 C25 -178.6(3) . . . . ?
C31 C25 C26 C27 -177.5(3) . . . . ?
C32 C31 C25 C24 -67.3(4) . . . . ?
C32 C31 C25 C26 110.4(3) . . . . ?
C7 C2 C3 C4 -179.6(3) . . . . ?
C7 C8 C9 Sm1 -65.6(2) . . . . ?
C7 C8 C9 C10 2.6(4) . . . . ?
C7 C8 C13 C14 143.9(3) . . . . ?
C7 C8 C13 C15 -93.6(3) . . . . ?
C7 C12 C19 C20 -123.7(5) . . . . ?
C7 C12 C19 C21 106.3(4) . . . . ?
C8 C7 C12 Sm1 68.5(2) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C8 C7 C12 C19 -178.8(3) . . . . ?
C8 C9 C10 Sm1 -64.7(3) . . . . ?
C8 C9 C10 C11 -3.0(4) . . . . ?
C8 C9 C10 C16 174.3(3) . . . . ?
C9 C8 C13 C14 -41.2(4) . . . . ?
C9 C8 C13 C15 81.3(3) . . . . ?
C9 C10 C11 Sm1 -61.0(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C9 C10 C16 C17 -50.1(4) . . . . ?
C9 C10 C16 C18 -173.2(3) . . . . ?
C10 C11 C12 Sm1 -66.0(3) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C10 C11 C12 C19 178.2(3) . . . . ?
C11 C10 C16 C17 127.1(4) . . . . ?
C11 C10 C16 C18 4.0(5) . . . . ?
C11 C12 C19 C20 58.2(5) . . . . ?
C11 C12 C19 C21 -71.7(4) . . . . ?
C12 C7 C8 Sm1 -68.8(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C12 C7 C8 C13 174.3(3) . . . . ?
C13 C8 C9 Sm1 119.5(3) . . . . ?
C13 C8 C9 C10 -172.4(3) . . . . ?
C16 C10 C11 Sm1 121.8(3) . . . . ?
C16 C10 C11 C12 -175.6(3) . . . . ?
C33 C31 C25 C24 57.6(4) . . . . ?
C33 C31 C25 C26 -124.6(3) . . . . ?
C34 C27 C22 C6 -4.1(4) . . . . ?
C34 C27 C22 C23 178.6(3) . . . . ?
C34 C27 C26 C25 -178.7(3) . . . . ?
C22 C27 C34 C35 126.9(3) . . . . ?
C22 C27 C34 C36 -108.5(3) . . . . ?
C22 C27 C26 C25 0.4(5) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C31 176.8(3) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C26 C27 C34 C35 -54.0(4) . . . . ?
C26 C27 C34 C36 70.6(4) . . . . ?
C26 C27 C22 C6 176.8(3) . . . . ?
C26 C27 C22 C23 -0.5(4) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C37 C38 C43 Sm1 -1.7(3) . . . . ?
C37 C38 C43 C44 84.7(3) . . . . ?
C37 C38 C43 C48 -92.1(3) . . . . ?
C37 C42 C58 C59 -82.8(3) . . . . ?
C37 C42 C58 C63 96.6(3) . . . . ?
C38 C37 C42 C41 -0.4(4) . . . . ?
C38 C37 C42 C58 -179.5(2) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C38 C43 C44 Sm1 -106.2(2) . . . . ?
C38 C43 C44 C45 -177.9(2) . . . . ?
C38 C43 C44 C49 4.4(4) . . . . ?
C38 C43 C48 Sm1 108.3(2) . . . . ?
C38 C43 C48 C47 175.7(2) . . . . ?
C38 C43 C48 C55 -8.1(4) . . . . ?
C39 C38 C43 Sm1 176.7(2) . . . . ?
C39 C38 C43 C44 -96.9(3) . . . . ?
C39 C38 C43 C48 86.3(3) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 C37 0.9(5) . . . . ?
C40 C41 C42 C58 179.9(3) . . . . ?
C41 C42 C58 C59 98.1(3) . . . . ?
C41 C42 C58 C63 -82.5(4) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C42 C37 C38 C43 178.3(2) . . . . ?
C42 C58 C59 C60 179.1(3) . . . . ?
C42 C58 C59 C64 -2.9(4) . . . . ?
C42 C58 C63 C62 -178.6(3) . . . . ?
C42 C58 C63 C70 1.0(4) . . . . ?
C43 C38 C39 C40 -178.2(3) . . . . ?
C43 C44 C45 Sm1 68.5(2) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C43 C44 C49 C50 -144.2(3) . . . . ?
C43 C44 C49 C51 90.9(4) . . . . ?
C43 C48 C55 C56 128.1(3) . . . . ?
C43 C48 C55 C57 -107.9(3) . . . . ?
C44 C43 C48 Sm1 -68.6(2) . . . . ?
C44 C43 C48 C47 -1.1(4) . . . . ?
C44 C43 C48 C55 175.1(2) . . . . ?
C44 C45 C46 Sm1 62.2(2) . . . . ?
C44 C45 C46 C47 0.8(4) . . . . ?
C44 C45 C46 C52 -174.9(3) . . . . ?
C45 C44 C49 C50 38.1(4) . . . . ?
C45 C44 C49 C51 -86.8(4) . . . . ?
C45 C46 C47 Sm1 60.5(2) . . . . ?
C45 C46 C47 C48 -3.2(4) . . . . ?
C45 C46 C52 C53 -2.0(4) . . . . ?
C45 C46 C52 C54 122.5(3) . . . . ?
C46 C47 C48 Sm1 66.8(2) . . . . ?
C46 C47 C48 C43 3.4(4) . . . . ?
C46 C47 C48 C55 -172.9(2) . . . . ?
C47 C46 C52 C53 -177.7(3) . . . . ?
C47 C46 C52 C54 -53.2(4) . . . . ?
C47 C48 C55 C56 -55.7(3) . . . . ?
C47 C48 C55 C57 68.3(3) . . . . ?
C48 C43 C44 Sm1 70.6(2) . . . . ?
C48 C43 C44 C45 -1.1(4) . . . . ?
C48 C43 C44 C49 -178.8(2) . . . . ?
C49 C44 C45 Sm1 -113.8(2) . . . . ?
C49 C44 C45 C46 179.0(3) . . . . ?
C52 C46 C47 Sm1 -123.6(2) . . . . ?
C52 C46 C47 C48 172.7(3) . . . . ?
C58 C59 C60 C61 -0.2(5) . . . . ?
C58 C59 C64 C65 148.7(3) . . . . ?
C58 C59 C64 C66 -86.4(4) . . . . ?
C58 C63 C70 C71 -88.2(5) . . . . ?
C58 C63 C70 C72 143.0(5) . . . . ?
C58 C63 C70 C72A 111.0(13) . . . . ?
C58 C63 C70 C71A -123.7(11) . . . . ?
C59 C58 C63 C62 0.8(4) . . . . ?
C59 C58 C63 C70 -179.5(3) . . . . ?
C59 C60 C61 C62 0.3(5) . . . . ?
C59 C60 C61 C67 -179.7(3) . . . . ?
C60 C59 C64 C65 -33.3(5) . . . . ?
C60 C59 C64 C66 91.6(4) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C60 C61 C67 C68 119.5(4) . . . . ?
C60 C61 C67 C69 -113.8(4) . . . . ?
C61 C62 C63 C58 -0.8(5) . . . . ?
C61 C62 C63 C70 179.6(3) . . . . ?
C62 C61 C67 C68 -60.5(4) . . . . ?
C62 C61 C67 C69 66.2(4) . . . . ?
C62 C63 C70 C71 91.5(6) . . . . ?
C62 C63 C70 C72 -37.4(6) . . . . ?
C62 C63 C70 C72A -69.4(13) . . . . ?
C62 C63 C70 C71A 55.9(12) . . . . ?
C63 C58 C59 C60 -0.4(4) . . . . ?
C63 C58 C59 C64 177.6(3) . . . . ?
C64 C59 C60 C61 -178.3(3) . . . . ?
C67 C61 C62 C63 -179.8(3) . . . . ?
