#------------------------------------------------------------------------------
#$Date: 2023-02-23 09:57:30 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568517.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_1568517
loop_
_publ_author_name
'Hauser, Adrian'
'Münzfeld, Luca'
'Schlittenhardt, Sören'
'Köppe, Ralf'
'Uhlmann, Cedric'
'Rauska, Ulf-Christian'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 Molecular cyclo-P3 complexes of the rare-earth elements via a one-pot
 reaction and selective reduction
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2149
_journal_page_last               2158
_journal_paper_doi               10.1039/D2SC06730G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C55 H82 B N2 O3 Sm'
_chemical_formula_sum            'C55 H82 B N2 O3 Sm'
_chemical_formula_weight         980.38
_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             2022-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.004(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8154(4)
_cell_length_b                   14.2166(3)
_cell_length_c                   26.9732(7)
_cell_measurement_reflns_used    42522
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.43
_cell_volume                     5232.5(2)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
 192 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_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  0.0177
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.650
_diffrn_reflns_theta_min         1.492
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.5859
_exptl_absorpt_correction_T_min  0.3944
_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, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.529
_exptl_crystal_size_min          0.366
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0242
_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)+(0.0281P)²+5.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8552
_reflns_number_total             9858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06730g3.cif
_cod_data_source_block           ah107_3
_cod_database_code               1568517
_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   0.675
_shelx_estimated_absorpt_t_min   0.528
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C33(H33), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C54(H54A,H54B), C53(H53A,H53B), C50(H50A,H50B), C49(H49A,
 H49B), C55(H55A,H55B), C51(H51A,H51B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C3(H3), C11(H11), C39(H39), C28(H28), C27(H27), C26(H26),
 C40(H40), C38(H38)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C44(H44A,H44B,H44C), C22(H22A,H22B,
 H22C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C35(H35A,H35B,
 H35C), C18(H18A,H18B,H18C)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in mineral oil'
_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
Sm1 Sm 0.84977(2) 0.69249(2) 0.38780(2) 0.01812(4) Uani 1 1 d . . . . .
O1 O 0.68037(11) 0.63906(10) 0.36710(6) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.92304(12) 0.82483(11) 0.34684(6) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.81894(14) 0.55667(13) 0.44071(7) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.81992(13) 0.58742(13) 0.32005(7) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.73350(13) 0.79018(12) 0.41483(7) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.51864(16) 0.63498(15) 0.39201(8) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.66045(16) 0.55657(14) 0.34003(8) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.60740(16) 0.67708(15) 0.39141(8) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.49474(16) 0.53751(15) 0.36912(8) 0.0186(5) Uani 1 1 d . . . . .
C36 C 0.87924(16) 0.58776(15) 0.28110(8) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.57450(16) 0.50667(15) 0.33904(8) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.45185(17) 0.68390(15) 0.41668(9) 0.0212(5) Uani 1 1 d . . . . .
H5 H 0.389798 0.656442 0.418465 0.025 Uiso 1 1 calc R U . . .
C12 C 0.73618(16) 0.53150(15) 0.31319(8) 0.0177(4) Uani 1 1 d . . . . .
C37 C 0.97678(17) 0.55445(16) 0.29083(9) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.56423(17) 0.42520(15) 0.30938(8) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.506656 0.388252 0.308338 0.025 Uiso 1 1 calc R U . . .
C29 C 0.81679(17) 0.89637(17) 0.47964(9) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.56701(16) 0.80983(15) 0.43761(8) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.582529 0.869570 0.452545 0.025 Uiso 1 1 calc R U . . .
C2 C 0.63712(16) 0.76282(15) 0.41537(8) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.72040(17) 0.45128(15) 0.28350(8) 0.0202(5) Uani 1 1 d . . . . .
H11 H 0.768734 0.432829 0.263961 0.024 Uiso 1 1 calc R U . . .
C20 C 0.62564(18) 0.30602(16) 0.25023(9) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.63517(17) 0.39679(15) 0.28156(9) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.47391(17) 0.77141(16) 0.43859(9) 0.0210(5) Uani 1 1 d . . . . .
C41 C 0.84363(17) 0.63059(15) 0.23435(9) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.39492(17) 0.53856(17) 0.33461(10) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.344668 0.562674 0.353214 0.042 Uiso 1 1 calc R U . . .
H15B H 0.377765 0.474502 0.323001 0.042 Uiso 1 1 calc R U . . .
H15C H 0.398740 0.579186 0.305624 0.042 Uiso 1 1 calc R U . . .
C42 C 1.01445(18) 0.49984(18) 0.33858(10) 0.0299(6) Uani 1 1 d . . . . .
H42 H 0.981084 0.526029 0.365891 0.036 Uiso 1 1 calc R U . . .
C39 C 1.0035(2) 0.61273(18) 0.20972(10) 0.0335(6) Uani 1 1 d . . . . .
H39 H 1.046338 0.623341 0.185954 0.040 Uiso 1 1 calc R U . . .
C24 C 0.75965(16) 0.88329(16) 0.43210(9) 0.0201(5) Uani 1 1 d . . . . .
C25 C 0.73333(17) 0.96030(16) 0.40012(9) 0.0242(5) Uani 1 1 d . . . . .
C28 C 0.85136(19) 0.98697(19) 0.49277(10) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.891361 0.997002 0.524311 0.039 Uiso 1 1 calc R U . . .
C27 C 0.82820(19) 1.06203(18) 0.46055(11) 0.0349(6) Uani 1 1 d . . . . .
H27 H 0.853395 1.122774 0.469862 0.042 Uiso 1 1 calc R U . . .
C26 C 0.76920(19) 1.04947(17) 0.41532(11) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.752386 1.102029 0.393955 0.038 Uiso 1 1 calc R U . . .
C30 C 0.66758(19) 0.94998(17) 0.34966(10) 0.0308(6) Uani 1 1 d . . . . .
H30 H 0.643737 0.883492 0.346751 0.037 Uiso 1 1 calc R U . . .
C40 C 0.90687(19) 0.64083(17) 0.19936(9) 0.0280(5) Uani 1 1 d . . . . .
H40 H 0.882971 0.667805 0.167573 0.034 Uiso 1 1 calc R U . . .
C38 C 1.03766(19) 0.56908(18) 0.25484(10) 0.0317(6) Uani 1 1 d . . . . .
H38 H 1.103879 0.548607 0.261499 0.038 Uiso 1 1 calc R U . . .
C16 C 0.40088(18) 0.82538(17) 0.46533(10) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.4893(2) 0.46655(17) 0.41191(10) 0.0297(6) Uani 1 1 d . . . . .
H14A H 0.551444 0.466955 0.435111 0.045 Uiso 1 1 calc R U . . .
H14B H 0.477163 0.403372 0.397772 0.045 Uiso 1 1 calc R U . . .
H14C H 0.435855 0.484283 0.430025 0.045 Uiso 1 1 calc R U . . .
C33 C 0.83624(19) 0.81592(19) 0.51690(9) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.839351 0.756894 0.497041 0.037 Uiso 1 1 calc R U . . .
C52 C 0.9734(2) 0.8178(2) 0.30405(10) 0.0384(7) Uani 1 1 d . . . . .
H52A H 0.939913 0.856397 0.275959 0.046 Uiso 1 1 calc R U . . .
H52B H 0.974675 0.751625 0.292700 0.046 Uiso 1 1 calc R U . . .
C54 C 1.07240(19) 0.90328(19) 0.37060(10) 0.0325(6) Uani 1 1 d . . . . .
H54A H 1.107798 0.866906 0.399107 0.039 Uiso 1 1 calc R U . . .
H54B H 1.101247 0.967051 0.370780 0.039 Uiso 1 1 calc R U . . .
C45 C 0.73958(18) 0.66822(17) 0.22145(9) 0.0264(5) Uani 1 1 d . . . . .
H45 H 0.707524 0.662551 0.252082 0.032 Uiso 1 1 calc R U . . .
C53 C 1.0768(2) 0.8534(2) 0.32080(11) 0.0393(7) Uani 1 1 d . . . . .
H53A H 1.096447 0.897698 0.295847 0.047 Uiso 1 1 calc R U . . .
H53B H 1.124027 0.800597 0.325491 0.047 Uiso 1 1 calc R U . . .
C44 C 0.9857(2) 0.39597(19) 0.33244(11) 0.0400(7) Uani 1 1 d . . . . .
H44A H 0.914467 0.390779 0.323085 0.060 Uiso 1 1 calc R U . . .
H44B H 1.006447 0.362856 0.364198 0.060 Uiso 1 1 calc R U . . .
H44C H 1.017857 0.367788 0.306121 0.060 Uiso 1 1 calc R U . . .
C50 C 0.7689(2) 0.40346(19) 0.45230(10) 0.0361(6) Uani 1 1 d . . . . .
H50A H 0.792168 0.339122 0.461846 0.043 Uiso 1 1 calc R U . . .
H50B H 0.709120 0.399495 0.426845 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7505(2) 0.45978(19) 0.49794(10) 0.0378(6) Uani 1 1 d . . . . .
H49A H 0.681313 0.454208 0.502965 0.045 Uiso 1 1 calc R U . . .
H49B H 0.793353 0.437693 0.528625 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5271(2) 0.25706(19) 0.25066(12) 0.0420(7) Uani 1 1 d . . . . .
H22A H 0.520881 0.239571 0.285156 0.063 Uiso 1 1 calc R U . . .
H22B H 0.523675 0.200373 0.229780 0.063 Uiso 1 1 calc R U . . .
H22C H 0.473790 0.299876 0.237309 0.063 Uiso 1 1 calc R U . . .
C55 C 0.96461(19) 0.90824(17) 0.37342(10) 0.0313(6) Uani 1 1 d . . . . .
H55A H 0.953270 0.907458 0.408762 0.038 Uiso 1 1 calc R U . . .
H55B H 0.935313 0.966131 0.357056 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2977(2) 0.7852(2) 0.45308(13) 0.0440(8) Uani 1 1 d . . . . .
H19A H 0.277280 0.784760 0.416610 0.066 Uiso 1 1 calc R U . . .
H19B H 0.252437 0.824235 0.468741 0.066 Uiso 1 1 calc R U . . .
H19C H 0.297080 0.720835 0.465995 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7087(2) 0.23930(18) 0.27213(11) 0.0383(7) Uani 1 1 d . . . . .
H21A H 0.771916 0.267142 0.268085 0.057 Uiso 1 1 calc R U . . .
H21B H 0.700759 0.178949 0.254404 0.057 Uiso 1 1 calc R U . . .
H21C H 0.706580 0.229202 0.307879 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7231(2) 0.9689(2) 0.30595(11) 0.0429(7) Uani 1 1 d . . . . .
H31A H 0.749332 1.033043 0.308534 0.064 Uiso 1 1 calc R U . . .
H31B H 0.678467 0.961747 0.274168 0.064 Uiso 1 1 calc R U . . .
H31C H 0.777229 0.923926 0.307116 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5775(2) 1.0144(2) 0.34546(13) 0.0448(7) Uani 1 1 d . . . . .
H32A H 0.539871 0.999398 0.372367 0.067 Uiso 1 1 calc R U . . .
H32B H 0.536258 1.004741 0.312842 0.067 Uiso 1 1 calc R U . . .
H32C H 0.598815 1.080173 0.348483 0.067 Uiso 1 1 calc R U . . .
C51 C 0.8475(2) 0.46045(19) 0.43342(11) 0.0380(6) Uani 1 1 d . . . . .
H51A H 0.912760 0.446759 0.452965 0.046 Uiso 1 1 calc R U . . .
H51B H 0.849153 0.447430 0.397505 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7379(2) 0.77214(19) 0.20632(12) 0.0400(7) Uani 1 1 d . . . . .
H46A H 0.776899 0.808814 0.233041 0.060 Uiso 1 1 calc R U . . .
H46B H 0.670118 0.795020 0.201044 0.060 Uiso 1 1 calc R U . . .
H46C H 0.765489 0.779079 0.175195 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6349(2) 0.32780(19) 0.19556(10) 0.0352(6) Uani 1 1 d . . . . .
H23A H 0.580388 0.368230 0.180880 0.053 Uiso 1 1 calc R U . . .
H23B H 0.633033 0.268970 0.176504 0.053 Uiso 1 1 calc R U . . .
H23C H 0.697088 0.360142 0.194326 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6796(2) 0.6107(2) 0.17967(11) 0.0421(7) Uani 1 1 d . . . . .
H47A H 0.709919 0.614732 0.149219 0.063 Uiso 1 1 calc R U . . .
H47B H 0.612718 0.635506 0.172770 0.063 Uiso 1 1 calc R U . . .
H47C H 0.677825 0.544792 0.190208 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7748(3) 0.5604(2) 0.48586(11) 0.0458(8) Uani 1 1 d . . . . .
H48A H 0.714572 0.599169 0.480346 0.055 Uiso 1 1 calc R U . . .
H48B H 0.821009 0.588041 0.513810 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3939(2) 0.9285(2) 0.44862(14) 0.0515(9) Uani 1 1 d . . . . .
H17A H 0.458172 0.958472 0.457275 0.077 Uiso 1 1 calc R U . . .
H17B H 0.346079 0.961264 0.465680 0.077 Uiso 1 1 calc R U . . .
H17C H 0.372925 0.931603 0.412233 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7519(2) 0.8047(2) 0.54672(11) 0.0475(8) Uani 1 1 d . . . . .
H34A H 0.743370 0.863323 0.564692 0.071 Uiso 1 1 calc R U . . .
H34B H 0.766574 0.753290 0.570904 0.071 Uiso 1 1 calc R U . . .
H34C H 0.691483 0.790422 0.523725 0.071 Uiso 1 1 calc R U . . .
C43 C 1.1246(2) 0.5084(2) 0.35593(12) 0.0490(8) Uani 1 1 d . . . . .
H43A H 1.159765 0.478545 0.331257 0.073 Uiso 1 1 calc R U . . .
H43B H 1.142153 0.477237 0.388498 0.073 Uiso 1 1 calc R U . . .
H43C H 1.142739 0.575058 0.359189 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9332(2) 0.8241(2) 0.55267(12) 0.0510(8) Uani 1 1 d . . . . .
H35A H 0.986945 0.831635 0.533219 0.076 Uiso 1 1 calc R U . . .
H35B H 0.943830 0.767133 0.573221 0.076 Uiso 1 1 calc R U . . .
H35C H 0.930919 0.878930 0.574504 0.076 Uiso 1 1 calc R U . . .
C18 C 0.4352(3) 0.8212(3) 0.52150(12) 0.0566(9) Uani 1 1 d . . . . .
H18A H 0.433348 0.755888 0.532981 0.085 Uiso 1 1 calc R U . . .
H18B H 0.392070 0.859841 0.538735 0.085 Uiso 1 1 calc R U . . .
H18C H 0.502450 0.845070 0.529103 0.085 Uiso 1 1 calc R U . . .
B1 B 1.0265(2) 0.6944(3) 0.44445(15) 0.0413(8) Uani 1 1 d . . . . .
H1A H 0.976(2) 0.758(2) 0.4503(11) 0.041(8) Uiso 1 1 d . . . . .
H1B H 1.032(2) 0.681(2) 0.4061(12) 0.041(8) Uiso 1 1 d . . . . .
H1C H 1.101(3) 0.709(2) 0.4633(13) 0.066(11) Uiso 1 1 d . . . . .
H1D H 0.991(3) 0.639(3) 0.4573(15) 0.089(13) 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
3 4 1 0.1750
-3 -4 -1 0.1910
-1 1 -2 0.2960
3 -4 6 0.2860
2 -1 -6 0.2940
-2 1 7 0.2140
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
O1 Sm1 O3 125.35(5) . . ?
O1 Sm1 O2 69.15(6) . . ?
O1 Sm1 B1 153.17(9) . . ?
O1 Sm1 H1A 147.3(7) . . ?
O1 Sm1 H1B 158.1(6) . . ?
O1 Sm1 H1D 131.3(10) . . ?
O3 Sm1 O2 165.50(6) . . ?
O3 Sm1 B1 81.18(9) . . ?
O3 Sm1 H1A 73.7(7) . . ?
O3 Sm1 H1B 70.4(7) . . ?
O3 Sm1 H1D 103.3(10) . . ?
O2 Sm1 B1 84.40(9) . . ?
O2 Sm1 H1A 93.9(7) . . ?
O2 Sm1 H1B 95.5(7) . . ?
O2 Sm1 H1D 62.3(10) . . ?
N2 Sm1 O1 65.06(5) . . ?
N2 Sm1 O3 99.81(6) . . ?
N2 Sm1 O2 85.84(6) . . ?
N2 Sm1 B1 119.05(10) . . ?
N2 Sm1 H1A 144.0(7) . . ?
N2 Sm1 H1B 99.4(7) . . ?
N2 Sm1 H1D 113.3(9) . . ?
N1 Sm1 O1 64.72(5) . . ?
N1 Sm1 O3 92.11(6) . . ?
N1 Sm1 O2 95.48(6) . . ?
N1 Sm1 N2 125.35(6) . . ?
N1 Sm1 B1 115.43(10) . . ?
N1 Sm1 H1A 90.6(7) . . ?
N1 Sm1 H1B 134.5(7) . . ?
N1 Sm1 H1D 115.3(9) . . ?
B1 Sm1 H1A 25.9(7) . . ?
B1 Sm1 H1B 23.5(7) . . ?
B1 Sm1 H1D 22.2(9) . . ?
H1A Sm1 H1B 44.7(10) . . ?
H1A Sm1 H1D 39.6(11) . . ?
H1B Sm1 H1D 38.5(11) . . ?
C13 O1 Sm1 119.22(12) . . ?
C13 O1 C1 118.49(16) . . ?
C1 O1 Sm1 120.64(12) . . ?
C52 O3 Sm1 125.90(15) . . ?
C52 O3 C55 104.38(18) . . ?
C55 O3 Sm1 123.79(14) . . ?
C51 O2 Sm1 125.73(15) . . ?
C51 O2 C48 108.0(2) . . ?
C48 O2 Sm1 126.17(16) . . ?
C36 N2 Sm1 121.26(13) . . ?
C12 N2 Sm1 120.54(13) . . ?
C12 N2 C36 117.66(17) . . ?
C2 N1 Sm1 123.10(14) . . ?
C2 N1 C24 116.70(17) . . ?
C24 N1 Sm1 120.20(13) . . ?
C1 C6 C7 121.90(19) . . ?
C1 C6 C5 116.5(2) . . ?
C5 C6 C7 121.55(19) . . ?
O1 C13 C12 112.50(18) . . ?
C8 C13 O1 123.00(19) . . ?
C8 C13 C12 124.5(2) . . ?
O1 C1 C2 111.74(18) . . ?
C6 C1 O1 123.48(19) . . ?
C6 C1 C2 124.8(2) . . ?
C6 C7 C15 110.57(18) . . ?
C6 C7 C14 108.80(18) . . ?
C8 C7 C6 110.19(17) . . ?
C8 C7 C15 109.47(18) . . ?
C8 C7 C14 109.42(18) . . ?
C15 C7 C14 108.35(19) . . ?
C37 C36 N2 120.1(2) . . ?
C37 C36 C41 119.8(2) . . ?
C41 C36 N2 119.7(2) . . ?
C13 C8 C7 122.06(19) . . ?
C13 C8 C9 116.5(2) . . ?
C9 C8 C7 121.46(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
N2 C12 C13 117.13(19) . . ?
C11 C12 N2 126.6(2) . . ?
C11 C12 C13 116.2(2) . . ?
C36 C37 C42 121.1(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 120.0(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C24 C29 C33 121.2(2) . . ?
C28 C29 C24 118.2(2) . . ?
C28 C29 C33 120.5(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
N1 C2 C1 116.62(19) . . ?
C3 C2 N1 127.2(2) . . ?
C3 C2 C1 116.2(2) . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 121.9(2) . . ?
C10 C11 H11 119.0 . . ?
C22 C20 C10 112.2(2) . . ?
C22 C20 C21 109.2(2) . . ?
C22 C20 C23 107.9(2) . . ?
C21 C20 C10 108.2(2) . . ?
C23 C20 C10 110.3(2) . . ?
C23 C20 C21 109.0(2) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 C20 122.4(2) . . ?
C11 C10 C20 118.9(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C16 122.0(2) . . ?
C3 C4 C16 119.1(2) . . ?
C36 C41 C45 122.6(2) . . ?
C40 C41 C36 118.8(2) . . ?
C40 C41 C45 118.6(2) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C42 H42 107.3 . . ?
C37 C42 C44 110.6(2) . . ?
C37 C42 C43 114.3(2) . . ?
C44 C42 H42 107.3 . . ?
C43 C42 H42 107.3 . . ?
C43 C42 C44 109.9(2) . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C29 C24 N1 119.7(2) . . ?
C25 C24 N1 119.5(2) . . ?
C25 C24 C29 120.7(2) . . ?
C24 C25 C30 122.3(2) . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 C30 119.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C30 H30 107.7 . . ?
C25 C30 C31 111.8(2) . . ?
C25 C30 C32 111.9(2) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 109.7(2) . . ?
C32 C30 H30 107.7 . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.5(2) . . ?
C39 C40 H40 119.2 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.3 . . ?
C19 C16 C4 111.9(2) . . ?
C19 C16 C17 106.3(2) . . ?
C17 C16 C4 110.9(2) . . ?
C18 C16 C4 108.9(2) . . ?
C18 C16 C19 109.7(2) . . ?
C18 C16 C17 109.1(3) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C33 H33 107.2 . . ?
C29 C33 C34 110.9(2) . . ?
C29 C33 C35 114.0(2) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 H33 107.2 . . ?
O3 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
O3 C52 C53 106.8(2) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H54A C54 H54B 109.0 . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C55 C54 C53 104.0(2) . . ?
C41 C45 H45 107.9 . . ?
C41 C45 C46 112.0(2) . . ?
C41 C45 C47 111.3(2) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.6(2) . . ?
C52 C53 C54 104.6(2) . . ?
C52 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H50A C50 H50B 109.2 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C49 102.2(2) . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 C50 104.6(2) . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C55 C54 104.7(2) . . ?
O3 C55 H55A 110.8 . . ?
O3 C55 H55B 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C51 C50 103.7(2) . . ?
O2 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 C49 106.5(2) . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
Sm1 B1 H1A 64.5(14) . . ?
Sm1 B1 H1B 68.9(16) . . ?
Sm1 B1 H1C 168.0(18) . . ?
Sm1 B1 H1D 75(2) . . ?
H1A B1 H1B 114(2) . . ?
H1A B1 H1C 110(2) . . ?
H1A B1 H1D 103(3) . . ?
H1B B1 H1C 106(2) . . ?
H1B B1 H1D 108(3) . . ?
H1C B1 H1D 117(3) . . ?
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 O1 2.4406(15) . ?
Sm1 O3 2.4770(16) . ?
Sm1 O2 2.4773(17) . ?
Sm1 N2 2.3464(18) . ?
Sm1 N1 2.3254(18) . ?
Sm1 B1 2.671(3) . ?
Sm1 H1A 2.41(3) . ?
Sm1 H1B 2.49(3) . ?
Sm1 H1D 2.60(4) . ?
O1 C13 1.386(2) . ?
O1 C1 1.395(2) . ?
O3 C52 1.441(3) . ?
O3 C55 1.456(3) . ?
O2 C51 1.446(3) . ?
O2 C48 1.446(3) . ?
N2 C36 1.430(3) . ?
N2 C12 1.392(3) . ?
N1 C2 1.389(3) . ?
N1 C24 1.431(3) . ?
C6 C1 1.367(3) . ?
C6 C7 1.532(3) . ?
C6 C5 1.404(3) . ?
C13 C8 1.380(3) . ?
C13 C12 1.408(3) . ?
C1 C2 1.410(3) . ?
C7 C8 1.531(3) . ?
C7 C15 1.538(3) . ?
C7 C14 1.544(3) . ?
C36 C37 1.414(3) . ?
C36 C41 1.417(3) . ?
C8 C9 1.402(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(3) . ?
C12 C11 1.391(3) . ?
C37 C42 1.524(4) . ?
C37 C38 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C29 C24 1.409(3) . ?
C29 C28 1.400(3) . ?
C29 C33 1.519(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C3 C4 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.404(3) . ?
C20 C10 1.537(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.534(4) . ?
C20 C23 1.531(4) . ?
C4 C16 1.534(3) . ?
C41 C40 1.390(3) . ?
C41 C45 1.522(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.531(4) . ?
C42 C43 1.526(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C39 C38 1.382(4) . ?
C24 C25 1.406(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.520(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.528(4) . ?
C30 C32 1.535(4) . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
C16 C19 1.523(4) . ?
C16 C17 1.532(4) . ?
C16 C18 1.516(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.524(4) . ?
C33 C35 1.528(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.517(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.528(4) . ?
C54 C55 1.505(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(4) . ?
C45 C47 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.523(4) . ?
C50 C51 1.505(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.516(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1A 1.17(3) . ?
B1 H1B 1.07(3) . ?
B1 H1C 1.09(4) . ?
B1 H1D 1.02(4) . ?
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 O1 C13 C8 160.51(16) . . . . ?
Sm1 O1 C13 C12 -20.9(2) . . . . ?
Sm1 O1 C1 C6 -161.94(17) . . . . ?
Sm1 O1 C1 C2 17.4(2) . . . . ?
Sm1 O3 C52 C53 -119.6(2) . . . . ?
Sm1 O3 C55 C54 113.65(19) . . . . ?
Sm1 O2 C51 C50 -148.73(17) . . . . ?
Sm1 O2 C48 C49 167.45(17) . . . . ?
Sm1 N2 C36 C37 71.2(2) . . . . ?
Sm1 N2 C36 C41 -102.2(2) . . . . ?
Sm1 N2 C12 C13 15.3(3) . . . . ?
Sm1 N2 C12 C11 -162.68(18) . . . . ?
Sm1 N1 C2 C1 -9.5(3) . . . . ?
Sm1 N1 C2 C3 169.41(18) . . . . ?
Sm1 N1 C24 C29 -74.5(2) . . . . ?
Sm1 N1 C24 C25 101.5(2) . . . . ?
O1 C13 C8 C7 -1.6(3) . . . . ?
O1 C13 C8 C9 179.13(19) . . . . ?
O1 C13 C12 N2 4.1(3) . . . . ?
O1 C13 C12 C11 -177.71(18) . . . . ?
O1 C1 C2 N1 -5.5(3) . . . . ?
O1 C1 C2 C3 175.51(18) . . . . ?
O3 C52 C53 C54 -14.0(3) . . . . ?
N2 C36 C37 C42 12.5(3) . . . . ?
N2 C36 C37 C38 -170.1(2) . . . . ?
N2 C36 C41 C40 171.9(2) . . . . ?
N2 C36 C41 C45 -6.4(3) . . . . ?
N2 C12 C11 C10 176.2(2) . . . . ?
N1 C24 C25 C26 -172.6(2) . . . . ?
N1 C24 C25 C30 7.2(3) . . . . ?
C6 C1 C2 N1 173.9(2) . . . . ?
C6 C1 C2 C3 -5.1(3) . . . . ?
C6 C7 C8 C13 8.5(3) . . . . ?
C6 C7 C8 C9 -172.2(2) . . . . ?
C6 C5 C4 C3 -2.5(3) . . . . ?
C6 C5 C4 C16 179.6(2) . . . . ?
C13 O1 C1 C6 3.3(3) . . . . ?
C13 O1 C1 C2 -177.36(18) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C13 C12 C11 C10 -1.9(3) . . . . ?
C1 O1 C13 C8 -4.9(3) . . . . ?
C1 O1 C13 C12 173.70(18) . . . . ?
C1 C6 C7 C8 -10.1(3) . . . . ?
C1 C6 C7 C15 -131.2(2) . . . . ?
C1 C6 C7 C14 109.9(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C7 C6 C1 O1 4.8(3) . . . . ?
C7 C6 C1 C2 -174.4(2) . . . . ?
C7 C6 C5 C4 178.5(2) . . . . ?
C7 C8 C9 C10 179.4(2) . . . . ?
C36 N2 C12 C13 -156.43(19) . . . . ?
C36 N2 C12 C11 25.6(3) . . . . ?
C36 C37 C42 C44 82.7(3) . . . . ?
C36 C37 C42 C43 -152.8(2) . . . . ?
C36 C37 C38 C39 -1.9(4) . . . . ?
C36 C41 C40 C39 -1.8(3) . . . . ?
C36 C41 C45 C46 124.1(2) . . . . ?
C36 C41 C45 C47 -112.7(3) . . . . ?
C8 C13 C12 N2 -177.3(2) . . . . ?
C8 C13 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C20 178.1(2) . . . . ?
C5 C6 C1 O1 -177.87(19) . . . . ?
C5 C6 C1 C2 2.8(3) . . . . ?
C5 C6 C7 C8 172.8(2) . . . . ?
C5 C6 C7 C15 51.6(3) . . . . ?
C5 C6 C7 C14 -67.3(3) . . . . ?
C5 C4 C16 C19 -14.7(3) . . . . ?
C5 C4 C16 C17 -133.2(3) . . . . ?
C5 C4 C16 C18 106.7(3) . . . . ?
C12 N2 C36 C37 -117.1(2) . . . . ?
C12 N2 C36 C41 69.5(3) . . . . ?
C12 C13 C8 C7 180.0(2) . . . . ?
C12 C13 C8 C9 0.7(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C12 C11 C10 C20 -176.5(2) . . . . ?
C37 C36 C41 C40 -1.5(3) . . . . ?
C37 C36 C41 C45 -179.8(2) . . . . ?
C29 C24 C25 C26 3.3(3) . . . . ?
C29 C24 C25 C30 -176.9(2) . . . . ?
C29 C28 C27 C26 1.2(4) . . . . ?
C3 C4 C16 C19 167.4(2) . . . . ?
C3 C4 C16 C17 49.0(3) . . . . ?
C3 C4 C16 C18 -71.1(3) . . . . ?
C2 N1 C24 C29 105.4(2) . . . . ?
C2 N1 C24 C25 -78.6(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C16 177.9(2) . . . . ?
C4 C3 C2 N1 -175.4(2) . . . . ?
C4 C3 C2 C1 3.5(3) . . . . ?
C41 C36 C37 C42 -174.1(2) . . . . ?
C41 C36 C37 C38 3.3(3) . . . . ?
C15 C7 C8 C13 130.3(2) . . . . ?
C15 C7 C8 C9 -50.4(3) . . . . ?
C42 C37 C38 C39 175.6(2) . . . . ?
C24 N1 C2 C1 170.66(19) . . . . ?
C24 N1 C2 C3 -10.5(3) . . . . ?
C24 C29 C28 C27 1.5(4) . . . . ?
C24 C29 C33 C34 -83.9(3) . . . . ?
C24 C29 C33 C35 151.3(2) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C30 C31 -112.4(3) . . . . ?
C24 C25 C30 C32 124.1(2) . . . . ?
C28 C29 C24 N1 172.1(2) . . . . ?
C28 C29 C24 C25 -3.8(3) . . . . ?
C28 C29 C33 C34 92.8(3) . . . . ?
C28 C29 C33 C35 -32.0(3) . . . . ?
C28 C27 C26 C25 -1.8(4) . . . . ?
C26 C25 C30 C31 67.5(3) . . . . ?
C26 C25 C30 C32 -56.1(3) . . . . ?
C30 C25 C26 C27 179.7(2) . . . . ?
C40 C41 C45 C46 -54.2(3) . . . . ?
C40 C41 C45 C47 69.0(3) . . . . ?
C40 C39 C38 C37 -1.4(4) . . . . ?
C38 C37 C42 C44 -94.7(3) . . . . ?
C38 C37 C42 C43 29.8(3) . . . . ?
C38 C39 C40 C41 3.3(4) . . . . ?
C14 C7 C8 C13 -111.1(2) . . . . ?
C14 C7 C8 C9 68.2(3) . . . . ?
C33 C29 C24 N1 -11.0(3) . . . . ?
C33 C29 C24 C25 173.1(2) . . . . ?
C33 C29 C28 C27 -175.3(2) . . . . ?
C52 O3 C55 C54 -40.5(3) . . . . ?
C45 C41 C40 C39 176.6(2) . . . . ?
C53 C54 C55 O3 30.9(3) . . . . ?
C50 C49 C48 O2 -8.8(3) . . . . ?
C49 C50 C51 O2 -38.7(3) . . . . ?
C22 C20 C10 C9 4.3(3) . . . . ?
C22 C20 C10 C11 -178.0(2) . . . . ?
C55 O3 C52 C53 33.8(3) . . . . ?
C55 C54 C53 C52 -10.3(3) . . . . ?
C21 C20 C10 C9 -116.2(3) . . . . ?
C21 C20 C10 C11 61.5(3) . . . . ?
C51 O2 C48 C49 -16.0(3) . . . . ?
C51 C50 C49 C48 28.8(3) . . . . ?
C23 C20 C10 C9 124.6(2) . . . . ?
C23 C20 C10 C11 -57.7(3) . . . . ?
C48 O2 C51 C50 34.7(3) . . . . ?
