#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/29/4072932.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_4072932
loop_
_publ_author_name
'Frey, Alistair S. P.'
'Gardiner, Michael G.'
'Stringer, Damien N.'
'Yates, Brian F.'
'George, Adrian V.'
'Jensen, Paul'
'Turner, Peter'
_publ_section_title
;
 Buckling under Strain:  Relief of Steric Pressure Occurs
 Differently for Samarium(III) Porphyrinogen Complexes of the π-Bound
 Auxiliary Ligands Cyclopentadienyl and Cyclooctatetraenediyl
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1299
_journal_paper_doi               10.1021/om061143i
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C84 H116 N8 Sm2, 2(C7 H8)'
_chemical_formula_sum            'C98 H132 N8 Sm2'
_chemical_formula_weight         1722.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8414(3)
_cell_length_b                   13.6819(2)
_cell_length_c                   31.6735(5)
_cell_measurement_reflns_used    8839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.6984
_cell_measurement_theta_min      2.6108
_cell_volume                     8471.3(2)
_computing_cell_refinement       'SAINT Ver. 6.45A  (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 Ver. 2.0-2 (Bruker-AXS, 2005)'
_computing_data_reduction        'SAINT Ver. 6.45A'
_computing_molecular_graphics    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-Nonius FR591 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            71858
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Ver. 2.10 (Bruker-AXS, 2004)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         18250
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+4.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                15044
_reflns_number_total             18250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061143isi20061218_103814.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2yc      '
_cod_original_sg_symbol_H-M      'C 1 2/c 1   '
_cod_database_code               4072932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.020381(3) 0.458497(5) 0.114139(2) 0.01293(2) Uani 1 1 d . . .
N1 N -0.06095(5) 0.33666(8) 0.13477(3) 0.0153(2) Uani 1 1 d . . .
N2 N 0.09500(5) 0.35286(8) 0.18117(3) 0.01474(19) Uani 1 1 d . . .
N3 N 0.08087(6) 0.58218(8) 0.16505(4) 0.0157(2) Uani 1 1 d . . .
N4 N -0.08201(6) 0.57152(8) 0.13558(3) 0.01481(19) Uani 1 1 d . . .
C1 C -0.12778(6) 0.35748(10) 0.13940(4) 0.0161(2) Uani 1 1 d . . .
C2 C -0.15114(7) 0.29228(10) 0.16688(4) 0.0186(2) Uani 1 1 d . . .
H2 H -0.1946 0.2926 0.1756 0.022 Uiso 1 1 calc R . .
C3 C -0.09719(7) 0.22467(10) 0.17942(4) 0.0187(2) Uani 1 1 d . . .
H3 H -0.0976 0.1705 0.1981 0.022 Uiso 1 1 calc R . .
C4 C -0.04407(7) 0.25280(9) 0.15921(4) 0.0160(2) Uani 1 1 d . . .
C5 C 0.02253(7) 0.20062(9) 0.15748(4) 0.0170(2) Uani 1 1 d . . .
C6 C 0.01274(7) 0.13389(11) 0.11703(4) 0.0224(3) Uani 1 1 d . . .
H6A H 0.0032 0.1759 0.0912 0.027 Uiso 1 1 calc R . .
H6B H 0.0563 0.0992 0.1162 0.027 Uiso 1 1 calc R . .
C7 C -0.04424(10) 0.05852(12) 0.11476(6) 0.0339(4) Uani 1 1 d . . .
H7A H -0.0359 0.0171 0.1404 0.051 Uiso 1 1 calc R . .
H7B H -0.0453 0.0179 0.0892 0.051 Uiso 1 1 calc R . .
H7C H -0.0882 0.0920 0.1133 0.051 Uiso 1 1 calc R . .
C8 C 0.04531(7) 0.13918(10) 0.19866(5) 0.0214(3) Uani 1 1 d . . .
H8A H 0.0423 0.1809 0.2238 0.026 Uiso 1 1 calc R . .
H8B H 0.0126 0.0846 0.1988 0.026 Uiso 1 1 calc R . .
C9 C 0.11739(8) 0.09665(12) 0.20393(5) 0.0298(3) Uani 1 1 d . . .
H9A H 0.1214 0.0557 0.1791 0.045 Uiso 1 1 calc R . .
H9B H 0.1263 0.0570 0.2301 0.045 Uiso 1 1 calc R . .
H9C H 0.1508 0.1500 0.2060 0.045 Uiso 1 1 calc R . .
C10 C 0.07662(6) 0.27555(9) 0.15240(4) 0.0155(2) Uani 1 1 d . . .
C11 C 0.11825(7) 0.28132(10) 0.12195(4) 0.0180(2) Uani 1 1 d . . .
H11 H 0.1164 0.2395 0.0978 0.022 Uiso 1 1 calc R . .
C12 C 0.16432(7) 0.36028(10) 0.13260(4) 0.0181(2) Uani 1 1 d . . .
H12 H 0.1987 0.3802 0.1169 0.022 Uiso 1 1 calc R . .
C13 C 0.15069(6) 0.40322(9) 0.16969(4) 0.0158(2) Uani 1 1 d . . .
C14 C 0.06577(7) 0.37092(11) 0.22019(4) 0.0192(2) Uani 1 1 d . . .
H14A H 0.0177 0.3504 0.2154 0.029 Uiso 1 1 calc R . .
H14B H 0.0687 0.4408 0.2271 0.029 Uiso 1 1 calc R . .
H14C H 0.0914 0.3336 0.2441 0.029 Uiso 1 1 calc R . .
C15 C 0.18681(7) 0.48635(10) 0.19558(4) 0.0173(2) Uani 1 1 d . . .
C16 C 0.24579(7) 0.52592(11) 0.17363(5) 0.0240(3) Uani 1 1 d . . .
H16A H 0.2766 0.5656 0.1949 0.029 Uiso 1 1 calc R . .
H16B H 0.2726 0.4694 0.1661 0.029 Uiso 1 1 calc R . .
C17 C 0.22509(8) 0.58768(13) 0.13342(5) 0.0303(3) Uani 1 1 d . . .
H17A H 0.1951 0.5494 0.1117 0.045 Uiso 1 1 calc R . .
H17B H 0.2661 0.6073 0.1222 0.045 Uiso 1 1 calc R . .
H17C H 0.2007 0.6461 0.1405 0.045 Uiso 1 1 calc R . .
C18 C 0.21941(7) 0.45039(10) 0.24135(5) 0.0221(3) Uani 1 1 d . . .
H18A H 0.2460 0.5049 0.2566 0.027 Uiso 1 1 calc R . .
H18B H 0.1821 0.4344 0.2573 0.027 Uiso 1 1 calc R . .
C19 C 0.26589(10) 0.36205(14) 0.24252(6) 0.0382(4) Uani 1 1 d . . .
H19A H 0.2401 0.3071 0.2279 0.057 Uiso 1 1 calc R . .
H19B H 0.2832 0.3442 0.2724 0.057 Uiso 1 1 calc R . .
H19C H 0.3044 0.3778 0.2280 0.057 Uiso 1 1 calc R . .
C20 C 0.13626(7) 0.56761(10) 0.19798(4) 0.0168(2) Uani 1 1 d . . .
C21 C 0.14188(7) 0.64268(10) 0.22742(4) 0.0205(3) Uani 1 1 d . . .
H21 H 0.1753 0.6489 0.2526 0.025 Uiso 1 1 calc R . .
C22 C 0.08803(7) 0.70874(10) 0.21274(4) 0.0215(3) Uani 1 1 d . . .
H22 H 0.0779 0.7676 0.2263 0.026 Uiso 1 1 calc R . .
C23 C 0.05306(7) 0.67079(10) 0.17486(4) 0.0176(2) Uani 1 1 d . . .
C24 C -0.00143(7) 0.71961(9) 0.14248(4) 0.0171(2) Uani 1 1 d . . .
C25 C -0.04657(8) 0.78870(10) 0.16471(5) 0.0233(3) Uani 1 1 d . . .
H25A H -0.0578 0.7553 0.1903 0.028 Uiso 1 1 calc R . .
H25B H -0.0197 0.8479 0.1746 0.028 Uiso 1 1 calc R . .
C26 C -0.11314(8) 0.82017(12) 0.13622(6) 0.0316(3) Uani 1 1 d . . .
H26A H -0.1029 0.8478 0.1095 0.047 Uiso 1 1 calc R . .
H26B H -0.1360 0.8696 0.1512 0.047 Uiso 1 1 calc R . .
H26C H -0.1432 0.7633 0.1297 0.047 Uiso 1 1 calc R . .
C27 C 0.03413(7) 0.77849(11) 0.10998(5) 0.0217(3) Uani 1 1 d . . .
H27A H 0.0569 0.7315 0.0933 0.026 Uiso 1 1 calc R . .
H27B H -0.0017 0.8126 0.0896 0.026 Uiso 1 1 calc R . .
C28 C 0.08686(9) 0.85378(12) 0.12983(6) 0.0315(3) Uani 1 1 d . . .
H28A H 0.0657 0.8991 0.1476 0.047 Uiso 1 1 calc R . .
H28B H 0.1035 0.8902 0.1070 0.047 Uiso 1 1 calc R . .
H28C H 0.1253 0.8204 0.1476 0.047 Uiso 1 1 calc R . .
C29 C -0.04379(6) 0.64126(9) 0.11719(4) 0.0153(2) Uani 1 1 d . . .
C30 C -0.05365(7) 0.62269(10) 0.07371(4) 0.0174(2) Uani 1 1 d . . .
H30 H -0.0329 0.6571 0.0533 0.021 Uiso 1 1 calc R . .
C31 C -0.10004(7) 0.54350(10) 0.06482(4) 0.0169(2) Uani 1 1 d . . .
H31 H -0.1156 0.5157 0.0374 0.020 Uiso 1 1 calc R . .
C32 C -0.11871(6) 0.51366(10) 0.10281(4) 0.0149(2) Uani 1 1 d . . .
C33 C -0.08817(8) 0.56743(11) 0.18095(4) 0.0208(3) Uani 1 1 d . . .
H33A H -0.0454 0.5900 0.1984 0.031 Uiso 1 1 calc R . .
H33B H -0.0973 0.5000 0.1887 0.031 Uiso 1 1 calc R . .
H33C H -0.1259 0.6096 0.1860 0.031 Uiso 1 1 calc R . .
C34 C -0.16756(6) 0.43331(10) 0.11059(4) 0.0163(2) Uani 1 1 d . . .
C35 C -0.19406(7) 0.38534(10) 0.06609(4) 0.0202(3) Uani 1 1 d . . .
H35A H -0.2206 0.4347 0.0473 0.024 Uiso 1 1 calc R . .
H35B H -0.1541 0.3670 0.0529 0.024 Uiso 1 1 calc R . .
C36 C -0.23852(10) 0.29534(13) 0.06745(5) 0.0364(4) Uani 1 1 d . . .
H36A H -0.2121 0.2445 0.0847 0.055 Uiso 1 1 calc R . .
H36B H -0.2536 0.2710 0.0383 0.055 Uiso 1 1 calc R . .
H36C H -0.2785 0.3125 0.0803 0.055 Uiso 1 1 calc R . .
C37 C -0.22840(7) 0.47442(11) 0.13011(5) 0.0212(3) Uani 1 1 d . . .
H37A H -0.2624 0.4216 0.1305 0.025 Uiso 1 1 calc R . .
H37B H -0.2114 0.4937 0.1602 0.025 Uiso 1 1 calc R . .
C38 C -0.26425(9) 0.56200(13) 0.10635(6) 0.0338(4) Uani 1 1 d . . .
H38A H -0.2316 0.6158 0.1067 0.051 Uiso 1 1 calc R . .
H38B H -0.3021 0.5829 0.1205 0.051 Uiso 1 1 calc R . .
H38C H -0.2821 0.5436 0.0766 0.051 Uiso 1 1 calc R . .
C39 C -0.03762(8) 0.37688(11) 0.00543(4) 0.0231(3) Uani 1 1 d . . .
H39 H -0.0568 0.3146 0.0094 0.028 Uiso 1 1 calc R . .
C40 C 0.02564(8) 0.39273(11) 0.03268(4) 0.0231(3) Uani 1 1 d D . .
H40 H 0.0411(9) 0.3361(12) 0.0474(5) 0.028 Uiso 1 1 d D . .
C41 C 0.07320(8) 0.47053(12) 0.04108(4) 0.0237(3) Uani 1 1 d D . .
H41 H 0.1131(9) 0.4497(12) 0.0589(6) 0.028 Uiso 1 1 d D . .
C42 C 0.07795(8) 0.56721(12) 0.02594(5) 0.0235(3) Uani 1 1 d . . .
H42 H 0.1170 0.6013 0.0403 0.028 Uiso 1 1 calc R . .
C43 C 0.2714(3) 0.4300(6) 0.04624(19) 0.0729(17) Uani 0.50 1 d PU A 1
H43A H 0.2628 0.3595 0.0469 0.109 Uiso 0.50 1 calc PR A 1
H43B H 0.2301 0.4634 0.0318 0.109 Uiso 0.50 1 calc PR A 1
H43C H 0.2836 0.4545 0.0756 0.109 Uiso 0.50 1 calc PR A 1
C44 C 0.32898(15) 0.4490(3) 0.02247(10) 0.0459(11) Uani 0.50 1 d PGU A 1
C45 C 0.36779(18) 0.3713(2) 0.01160(10) 0.0470(11) Uani 0.50 1 d PGU A 1
H45 H 0.3576 0.3065 0.0192 0.056 Uiso 0.50 1 calc PR A 1
C46 C 0.42154(16) 0.3885(2) -0.01039(9) 0.0477(10) Uani 0.50 1 d PGU A 1
H46 H 0.4481 0.3354 -0.0178 0.057 Uiso 0.50 1 calc PR A 1
C47 C 0.43648(14) 0.4834(3) -0.02151(9) 0.0540(11) Uani 0.50 1 d PGU A 1
H47 H 0.4732 0.4951 -0.0365 0.065 Uiso 0.50 1 calc PR A 1
C48 C 0.39767(18) 0.5611(2) -0.01064(11) 0.0525(13) Uani 0.50 1 d PGU A 1
H48 H 0.4079 0.6259 -0.0182 0.063 Uiso 0.50 1 calc PR A 1
C49 C 0.34392(17) 0.5439(2) 0.01134(11) 0.0494(12) Uani 0.50 1 d PGU A 1
H49 H 0.3174 0.5970 0.0188 0.059 Uiso 0.50 1 calc PR A 1
C43' C 0.3746(5) 0.5817(8) 0.0048(3) 0.116(3) Uani 0.50 1 d PU B 2
H43D H 0.3641 0.6219 0.0284 0.175 Uiso 0.50 1 calc PR B 2
H43E H 0.3516 0.6090 -0.0225 0.175 Uiso 0.50 1 calc PR B 2
H43F H 0.4241 0.5812 0.0054 0.175 Uiso 0.50 1 calc PR B 2
C44' C 0.3505(3) 0.4815(3) 0.00941(13) 0.086(2) Uani 0.50 1 d PGU B 2
C45' C 0.2901(2) 0.4698(3) 0.02546(11) 0.084(2) Uani 0.50 1 d PGU B 2
H45' H 0.2660 0.5255 0.0329 0.101 Uiso 0.50 1 calc PR B 2
C46' C 0.26489(18) 0.3766(4) 0.03067(11) 0.091(2) Uani 0.50 1 d PGU B 2
H46' H 0.2236 0.3685 0.0416 0.109 Uiso 0.50 1 calc PR B 2
C47' C 0.3002(2) 0.2951(3) 0.01983(11) 0.0857(18) Uani 0.50 1 d PGU B 2
H47' H 0.2829 0.2314 0.0234 0.103 Uiso 0.50 1 calc PR B 2
C48' C 0.3606(2) 0.3069(3) 0.00378(11) 0.0756(18) Uani 0.50 1 d PGU B 2
H48' H 0.3847 0.2512 -0.0036 0.091 Uiso 0.50 1 calc PR B 2
C49' C 0.38581(18) 0.4001(4) -0.00143(12) 0.0792(19) Uani 0.50 1 d PGU B 2
H49' H 0.4271 0.4081 -0.0124 0.095 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N1 Sm1 N3 123.14(4) .
N1 Sm1 C41 129.08(4) .
N3 Sm1 C41 107.30(4) .
N1 Sm1 N4 76.71(4) .
N3 Sm1 N4 75.61(3) .
C41 Sm1 N4 126.33(4) .
N1 Sm1 C40 99.08(4) .
N3 Sm1 C40 137.36(4) .
C41 Sm1 C40 30.10(5) .
N4 Sm1 C40 124.60(4) .
N1 Sm1 N2 74.63(3) .
N3 Sm1 N2 74.03(3) .
C41 Sm1 N2 116.87(4) .
N4 Sm1 N2 115.26(3) .
C40 Sm1 N2 116.48(4) .
N1 Sm1 C29 105.60(4) .
N3 Sm1 C29 63.02(4) .
C41 Sm1 C29 102.66(4) .
N4 Sm1 C29 29.32(3) .
C40 Sm1 C29 114.37(4) .
N2 Sm1 C29 128.40(3) .
N1 Sm1 C32 63.13(4) .
N3 Sm1 C32 104.59(4) .
C41 Sm1 C32 112.87(4) .
N4 Sm1 C32 29.25(3) .
C40 Sm1 C32 99.29(4) .
N2 Sm1 C32 128.14(3) .
C29 Sm1 C32 47.86(4) .
N1 Sm1 C30 109.72(4) .
N3 Sm1 C30 84.84(4) .
C41 Sm1 C30 79.27(4) .
N4 Sm1 C30 47.17(3) .
C40 Sm1 C30 86.34(4) .
N2 Sm1 C30 156.30(3) .
C29 Sm1 C30 28.13(4) .
C32 Sm1 C30 47.02(4) .
N1 Sm1 C31 84.10(4) .
N3 Sm1 C31 109.89(4) .
C41 Sm1 C31 85.30(4) .
N4 Sm1 C31 47.12(3) .
C40 Sm1 C31 77.51(4) .
N2 Sm1 C31 155.91(4) .
C29 Sm1 C31 47.07(4) .
C32 Sm1 C31 28.05(4) .
C30 Sm1 C31 28.66(4) .
N1 Sm1 C10 62.27(4) .
N3 Sm1 C10 101.87(3) .
C41 Sm1 C10 103.35(4) .
N4 Sm1 C10 129.09(3) .
C40 Sm1 C10 92.04(4) .
N2 Sm1 C10 28.38(3) .
C29 Sm1 C10 152.96(4) .
C32 Sm1 C10 125.30(4) .
C30 Sm1 C10 171.49(4) .
C31 Sm1 C10 142.92(4) .
N1 Sm1 C13 102.27(3) .
N3 Sm1 C13 61.06(4) .
C41 Sm1 C13 95.57(4) .
N4 Sm1 C13 127.39(3) .
C40 Sm1 C13 107.68(4) .
N2 Sm1 C13 28.01(3) .
C29 Sm1 C13 124.03(4) .
C32 Sm1 C13 151.31(4) .
C30 Sm1 C13 142.54(4) .
C31 Sm1 C13 170.77(4) .
C10 Sm1 C13 45.76(3) .
C1 N1 C4 104.67(10) .
C1 N1 Sm1 124.43(8) .
C4 N1 Sm1 126.43(8) .
C13 N2 C10 109.32(11) .
C13 N2 C14 125.17(11) .
C10 N2 C14 125.14(11) .
C13 N2 Sm1 83.49(7) .
C10 N2 Sm1 81.41(7) .
C14 N2 Sm1 108.61(8) .
C23 N3 C20 104.48(11) .
C23 N3 Sm1 124.77(8) .
C20 N3 Sm1 128.03(8) .
C32 N4 C29 108.94(10) .
C32 N4 C33 125.69(11) .
C29 N4 C33 125.05(11) .
C32 N4 Sm1 79.10(7) .
C29 N4 Sm1 78.71(7) .
C33 N4 Sm1 114.41(8) .
C2 C1 N1 111.34(11) .
C2 C1 C34 128.83(12) .
N1 C1 C34 119.10(11) .
C1 C2 C3 106.20(12) .
C1 C2 H2 126.9 .
C3 C2 H2 126.9 .
C4 C3 C2 106.75(11) .
C4 C3 H3 126.6 .
C2 C3 H3 126.6 .
C3 C4 N1 110.99(11) .
C3 C4 C5 128.89(12) .
N1 C4 C5 119.84(11) .
C4 C5 C10 108.93(10) .
C4 C5 C8 110.84(11) .
C10 C5 C8 110.28(10) .
C4 C5 C6 108.67(10) .
C10 C5 C6 107.49(11) .
C8 C5 C6 110.54(11) .
C7 C6 C5 115.01(13) .
C7 C6 H6A 108.5 .
C5 C6 H6A 108.5 .
C7 C6 H6B 108.5 .
C5 C6 H6B 108.5 .
H6A C6 H6B 107.5 .
C6 C7 H7A 109.5 .
C6 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C6 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C9 C8 C5 115.53(12) .
C9 C8 H8A 108.4 .
C5 C8 H8A 108.4 .
C9 C8 H8B 108.4 .
C5 C8 H8B 108.4 .
H8A C8 H8B 107.5 .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 N2 106.96(11) .
C11 C10 C5 129.48(12) .
N2 C10 C5 123.51(12) .
C11 C10 Sm1 83.82(8) .
N2 C10 Sm1 70.21(6) .
C5 C10 Sm1 113.43(8) .
C10 C11 C12 108.48(12) .
C10 C11 H11 125.8 .
C12 C11 H11 125.8 .
C13 C12 C11 108.31(12) .
C13 C12 H12 125.8 .
C11 C12 H12 125.8 .
C12 C13 N2 106.82(11) .
C12 C13 C15 129.70(12) .
N2 C13 C15 123.47(12) .
C12 C13 Sm1 83.21(8) .
N2 C13 Sm1 68.50(6) .
C15 C13 Sm1 114.51(8) .
N2 C14 H14A 109.5 .
N2 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
N2 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C20 C15 C13 108.95(10) .
C20 C15 C16 108.87(11) .
C13 C15 C16 110.04(12) .
C20 C15 C18 111.03(11) .
C13 C15 C18 110.46(11) .
C16 C15 C18 107.48(11) .
C17 C16 C15 116.75(12) .
C17 C16 H16A 108.1 .
C15 C16 H16A 108.1 .
C17 C16 H16B 108.1 .
C15 C16 H16B 108.1 .
H16A C16 H16B 107.3 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C19 C18 C15 115.28(13) .
C19 C18 H18A 108.5 .
C15 C18 H18A 108.5 .
C19 C18 H18B 108.5 .
C15 C18 H18B 108.5 .
H18A C18 H18B 107.5 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 N3 111.20(12) .
C21 C20 C15 127.28(12) .
N3 C20 C15 120.92(11) .
C20 C21 C22 106.53(12) .
C20 C21 H21 126.7 .
C22 C21 H21 126.7 .
C23 C22 C21 106.49(12) .
C23 C22 H22 126.8 .
C21 C22 H22 126.8 .
C22 C23 N3 111.28(12) .
C22 C23 C24 128.16(12) .
N3 C23 C24 119.94(11) .
C29 C24 C23 108.39(10) .
C29 C24 C25 111.23(11) .
C23 C24 C25 111.26(11) .
C29 C24 C27 106.85(11) .
C23 C24 C27 108.81(11) .
C25 C24 C27 110.16(11) .
C26 C25 C24 114.30(12) .
C26 C25 H25A 108.7 .
C24 C25 H25A 108.7 .
C26 C25 H25B 108.7 .
C24 C25 H25B 108.7 .
H25A C25 H25B 107.6 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C24 115.52(12) .
C28 C27 H27A 108.4 .
C24 C27 H27A 108.4 .
C28 C27 H27B 108.4 .
C24 C27 H27B 108.4 .
H27A C27 H27B 107.5 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 N4 107.09(11) .
C30 C29 C24 129.23(12) .
N4 C29 C24 123.68(11) .
C30 C29 Sm1 77.87(8) .
N4 C29 Sm1 71.97(7) .
C24 C29 Sm1 115.86(8) .
C29 C30 C31 108.35(11) .
C29 C30 Sm1 74.00(7) .
C31 C30 Sm1 75.83(7) .
C29 C30 H30 125.8 .
C31 C30 H30 125.8 .
Sm1 C30 H30 116.4 .
C32 C31 C30 108.35(11) .
C32 C31 Sm1 74.23(7) .
C30 C31 Sm1 75.51(7) .
C32 C31 H31 125.8 .
C30 C31 H31 125.8 .
Sm1 C31 H31 116.5 .
C31 C32 N4 107.14(11) .
C31 C32 C34 129.19(12) .
N4 C32 C34 123.66(11) .
C31 C32 Sm1 77.72(8) .
N4 C32 Sm1 71.65(7) .
C34 C32 Sm1 115.10(8) .
N4 C33 H33A 109.5 .
N4 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
N4 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C1 C34 C32 108.31(10) .
C1 C34 C37 111.68(11) .
C32 C34 C37 111.39(11) .
C1 C34 C35 108.45(11) .
C32 C34 C35 106.51(11) .
C37 C34 C35 110.30(11) .
C36 C35 C34 114.97(12) .
C36 C35 H35A 108.5 .
C34 C35 H35A 108.5 .
C36 C35 H35B 108.5 .
C34 C35 H35B 108.5 .
H35A C35 H35B 107.5 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C38 C37 C34 114.64(12) .
C38 C37 H37A 108.6 .
C34 C37 H37A 108.6 .
C38 C37 H37B 108.6 .
C34 C37 H37B 108.6 .
H37A C37 H37B 107.6 .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C42 C39 C40 133.88(15) 5_565
C42 C39 H39 113.1 5_565
C40 C39 H39 113.1 .
C39 C40 C41 136.32(14) .
C39 C40 Sm1 116.78(10) .
C41 C40 Sm1 73.11(8) .
C39 C40 H40 111.2(11) .
C41 C40 H40 112.4(11) .
Sm1 C40 H40 82.2(11) .
C42 C41 C40 135.98(13) .
C42 C41 Sm1 113.87(10) .
C40 C41 Sm1 76.80(8) .
C42 C41 H41 113.0(11) .
C40 C41 H41 110.6(11) .
Sm1 C41 H41 82.9(12) .
C39 C42 C41 133.73(14) 5_565
C39 C42 H42 113.1 5_565
C41 C42 H42 113.1 .
C45 C44 C49 120.0 .
C45 C44 C43 119.7(4) .
C49 C44 C43 120.3(4) .
C46 C45 C44 120.0 .
C46 C45 H45 120.0 .
C44 C45 H45 120.0 .
C45 C46 C47 120.0 .
C45 C46 H46 120.0 .
C47 C46 H46 120.0 .
C48 C47 C46 120.0 .
C48 C47 H47 120.0 .
C46 C47 H47 120.0 .
C49 C48 C47 120.0 .
C49 C48 H48 120.0 .
C47 C48 H48 120.0 .
C48 C49 C44 120.0 .
C48 C49 H49 120.0 .
C44 C49 H49 120.0 .
C44' C43' H43D 109.5 .
C44' C43' H43E 109.5 .
H43D C43' H43E 109.5 .
C44' C43' H43F 109.5 .
H43D C43' H43F 109.5 .
H43E C43' H43F 109.5 .
C45' C44' C49' 120.0 .
C45' C44' C43' 117.4(5) .
C49' C44' C43' 122.6(5) .
C44' C45' C46' 120.0 .
C44' C45' H45' 120.0 .
C46' C45' H45' 120.0 .
C47' C46' C45' 120.0 .
C47' C46' H46' 120.0 .
C45' C46' H46' 120.0 .
C46' C47' C48' 120.0 .
C46' C47' H47' 120.0 .
C48' C47' H47' 120.0 .
C49' C48' C47' 120.0 .
C49' C48' H48' 120.0 .
C47' C48' H48' 120.0 .
C48' C49' C44' 120.0 .
C48' C49' H49' 120.0 .
C44' C49' H49' 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N1 2.4841(11) .
Sm1 N3 2.4983(11) .
Sm1 C41 2.7040(14) .
Sm1 N4 2.7299(11) .
Sm1 C40 2.7512(14) .
Sm1 N2 2.7770(10) .
Sm1 C29 2.8153(12) .
Sm1 C32 2.8242(12) .
Sm1 C30 2.8634(13) .
Sm1 C31 2.8676(13) .
Sm1 C10 2.9182(12) .
Sm1 C13 2.9655(12) .
N1 C1 1.3884(17) .
N1 C4 1.3926(16) .
N2 C13 1.4019(17) .
N2 C10 1.4030(16) .
N2 C14 1.4733(17) .
N3 C23 1.3890(17) .
N3 C20 1.3938(16) .
N4 C32 1.4054(16) .
N4 C29 1.4057(17) .
N4 C33 1.4639(17) .
C1 C2 1.3808(18) .
C1 C34 1.5116(18) .
C2 C3 1.4191(19) .
C2 H2 0.9500 .
C3 C4 1.3783(19) .
C3 H3 0.9500 .
C4 C5 1.5113(19) .
C5 C10 1.5126(18) .
C5 C8 1.5524(18) .
C5 C6 1.5579(19) .
C6 C7 1.523(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.526(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.3751(19) .
C11 C12 1.4181(19) .
C11 H11 0.9500 .
C12 C13 1.3810(19) .
C12 H12 0.9500 .
C13 C15 1.5095(18) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.5080(19) .
C15 C16 1.557(2) .
C15 C18 1.5621(19) .
C16 C17 1.525(2) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.517(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.3789(19) .
C21 C22 1.416(2) .
C21 H21 0.9500 .
C22 C23 1.3805(18) .
C22 H22 0.9500 .
C23 C24 1.5124(18) .
C24 C29 1.5054(18) .
C24 C25 1.5516(19) .
C24 C27 1.5669(19) .
C25 C26 1.528(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.525(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.3808(17) .
C30 C31 1.4183(19) .
C30 H30 0.9500 .
C31 C32 1.3800(18) .
C31 H31 0.9500 .
C32 C34 1.5134(19) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C37 1.5529(19) .
C34 C35 1.5622(18) .
C35 C36 1.520(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.525(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C42 1.393(2) 5_565
C39 C40 1.413(2) .
C39 H39 0.9500 .
C40 C41 1.417(2) .
C40 H40 0.929(15) .
C41 C42 1.416(2) .
C41 H41 0.935(16) .
C42 C39 1.393(2) 5_565
C42 H42 0.9500 .
C43 C44 1.495(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 H49 0.9500 .
C43' C44' 1.467(11) .
C43' H43D 0.9800 .
C43' H43E 0.9800 .
C43' H43F 0.9800 .
C44' C45' 1.3900 .
C44' C49' 1.3900 .
C45' C46' 1.3900 .
C45' H45' 0.9500 .
C46' C47' 1.3900 .
C46' H46' 0.9500 .
C47' C48' 1.3900 .
C47' H47' 0.9500 .
C48' C49' 1.3900 .
C48' H48' 0.9500 .
C49' H49' 0.9500 .
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_4
N3 Sm1 N1 C1 77.09(10) . .
C41 Sm1 N1 C1 -111.89(10) . .
N4 Sm1 N1 C1 14.43(9) . .
C40 Sm1 N1 C1 -109.15(10) . .
N2 Sm1 N1 C1 135.74(10) . .
C29 Sm1 N1 C1 9.44(10) . .
C32 Sm1 N1 C1 -13.28(9) . .
C30 Sm1 N1 C1 -19.80(10) . .
C31 Sm1 N1 C1 -32.84(10) . .
C10 Sm1 N1 C1 163.33(11) . .
C13 Sm1 N1 C1 140.39(9) . .
N3 Sm1 N1 C4 -75.50(11) . .
C41 Sm1 N1 C4 95.52(11) . .
N4 Sm1 N1 C4 -138.16(11) . .
C40 Sm1 N1 C4 98.26(10) . .
N2 Sm1 N1 C4 -16.85(10) . .
C29 Sm1 N1 C4 -143.15(10) . .
C32 Sm1 N1 C4 -165.87(11) . .
C30 Sm1 N1 C4 -172.39(10) . .
C31 Sm1 N1 C4 174.56(11) . .
C10 Sm1 N1 C4 10.74(10) . .
C13 Sm1 N1 C4 -12.20(11) . .
N1 Sm1 N2 C13 170.30(8) . .
N3 Sm1 N2 C13 -57.76(7) . .
C41 Sm1 N2 C13 43.88(8) . .
N4 Sm1 N2 C13 -122.87(7) . .
C40 Sm1 N2 C13 77.66(8) . .
C29 Sm1 N2 C13 -91.76(8) . .
C32 Sm1 N2 C13 -153.98(7) . .
C30 Sm1 N2 C13 -85.55(11) . .
C31 Sm1 N2 C13 -160.87(9) . .
C10 Sm1 N2 C13 110.73(10) . .
N1 Sm1 N2 C10 59.57(7) . .
N3 Sm1 N2 C10 -168.49(8) . .
C41 Sm1 N2 C10 -66.85(8) . .
N4 Sm1 N2 C10 126.40(7) . .
C40 Sm1 N2 C10 -33.07(8) . .
C29 Sm1 N2 C10 157.51(7) . .
C32 Sm1 N2 C10 95.29(8) . .
C30 Sm1 N2 C10 163.72(9) . .
C31 Sm1 N2 C10 88.40(11) . .
C13 Sm1 N2 C10 -110.73(10) . .
N1 Sm1 N2 C14 -64.72(8) . .
N3 Sm1 N2 C14 67.23(8) . .
C41 Sm1 N2 C14 168.87(8) . .
N4 Sm1 N2 C14 2.12(9) . .
C40 Sm1 N2 C14 -157.35(8) . .
C29 Sm1 N2 C14 33.22(9) . .
C32 Sm1 N2 C14 -28.99(9) . .
C30 Sm1 N2 C14 39.44(13) . .
C31 Sm1 N2 C14 -35.88(13) . .
C10 Sm1 N2 C14 -124.28(11) . .
C13 Sm1 N2 C14 124.99(11) . .
N1 Sm1 N3 C23 -82.84(11) . .
C41 Sm1 N3 C23 104.45(10) . .
N4 Sm1 N3 C23 -19.66(10) . .
C40 Sm1 N3 C23 106.28(11) . .
N2 Sm1 N3 C23 -141.77(11) . .
C29 Sm1 N3 C23 8.76(10) . .
C32 Sm1 N3 C23 -15.66(11) . .
C30 Sm1 N3 C23 27.38(10) . .
C31 Sm1 N3 C23 13.22(11) . .
C10 Sm1 N3 C23 -147.34(10) . .
C13 Sm1 N3 C23 -168.77(11) . .
N1 Sm1 N3 C20 75.49(11) . .
C41 Sm1 N3 C20 -97.21(11) . .
N4 Sm1 N3 C20 138.68(11) . .
C40 Sm1 N3 C20 -95.38(12) . .
N2 Sm1 N3 C20 16.57(10) . .
C29 Sm1 N3 C20 167.10(12) . .
C32 Sm1 N3 C20 142.68(11) . .
C30 Sm1 N3 C20 -174.28(11) . .
C31 Sm1 N3 C20 171.56(10) . .
C10 Sm1 N3 C20 11.00(11) . .
C13 Sm1 N3 C20 -10.43(10) . .
N1 Sm1 N4 C32 -58.09(7) . .
N3 Sm1 N4 C32 172.07(8) . .
C41 Sm1 N4 C32 70.98(9) . .
C40 Sm1 N4 C32 33.86(9) . .
N2 Sm1 N4 C32 -123.73(7) . .
C29 Sm1 N4 C32 112.05(10) . .
C30 Sm1 N4 C32 75.68(8) . .
C31 Sm1 N4 C32 36.22(7) . .
C10 Sm1 N4 C32 -94.19(8) . .
C13 Sm1 N4 C32 -153.50(7) . .
N1 Sm1 N4 C29 -170.14(7) . .
N3 Sm1 N4 C29 60.02(7) . .
C41 Sm1 N4 C29 -41.07(9) . .
C40 Sm1 N4 C29 -78.19(8) . .
N2 Sm1 N4 C29 124.22(7) . .
C32 Sm1 N4 C29 -112.05(10) . .
C30 Sm1 N4 C29 -36.37(7) . .
C31 Sm1 N4 C29 -75.83(8) . .
C10 Sm1 N4 C29 153.76(7) . .
C13 Sm1 N4 C29 94.45(7) . .
N1 Sm1 N4 C33 66.31(9) . .
N3 Sm1 N4 C33 -63.52(9) . .
C41 Sm1 N4 C33 -164.61(9) . .
C40 Sm1 N4 C33 158.26(9) . .
N2 Sm1 N4 C33 0.68(10) . .
C29 Sm1 N4 C33 -123.54(12) . .
C32 Sm1 N4 C33 124.41(12) . .
C30 Sm1 N4 C33 -159.91(11) . .
C31 Sm1 N4 C33 160.63(11) . .
C10 Sm1 N4 C33 30.22(10) . .
C13 Sm1 N4 C33 -29.09(10) . .
C4 N1 C1 C2 2.39(14) . .
Sm1 N1 C1 C2 -155.10(9) . .
C4 N1 C1 C34 -168.69(11) . .
Sm1 N1 C1 C34 33.82(15) . .
N1 C1 C2 C3 -1.80(15) . .
C34 C1 C2 C3 168.19(13) . .
C1 C2 C3 C4 0.44(15) . .
C2 C3 C4 N1 1.05(15) . .
C2 C3 C4 C5 -172.71(12) . .
C1 N1 C4 C3 -2.09(14) . .
Sm1 N1 C4 C3 154.80(9) . .
C1 N1 C4 C5 172.32(11) . .
Sm1 N1 C4 C5 -30.79(16) . .
C3 C4 C5 C10 -151.64(13) . .
N1 C4 C5 C10 35.07(15) . .
C3 C4 C5 C8 -30.13(18) . .
N1 C4 C5 C8 156.58(11) . .
C3 C4 C5 C6 91.53(16) . .
N1 C4 C5 C6 -81.75(14) . .
C4 C5 C6 C7 -57.57(15) . .
C10 C5 C6 C7 -175.31(12) . .
C8 C5 C6 C7 64.28(16) . .
C4 C5 C8 C9 -170.38(12) . .
C10 C5 C8 C9 -49.66(16) . .
C6 C5 C8 C9 69.06(15) . .
C13 N2 C10 C11 -3.21(14) . .
C14 N2 C10 C11 -176.50(11) . .
Sm1 N2 C10 C11 76.74(9) . .
C13 N2 C10 C5 174.47(11) . .
C14 N2 C10 C5 1.18(19) . .
Sm1 N2 C10 C5 -105.58(11) . .
C13 N2 C10 Sm1 -79.95(8) . .
C14 N2 C10 Sm1 106.76(11) . .
C4 C5 C10 C11 -125.69(14) . .
C8 C5 C10 C11 112.45(15) . .
C6 C5 C10 C11 -8.11(18) . .
C4 C5 C10 N2 57.19(15) . .
C8 C5 C10 N2 -64.66(16) . .
C6 C5 C10 N2 174.77(11) . .
C4 C5 C10 Sm1 -23.86(12) . .
C8 C5 C10 Sm1 -145.71(9) . .
C6 C5 C10 Sm1 93.72(10) . .
N1 Sm1 C10 C11 139.40(9) . .
N3 Sm1 C10 C11 -99.23(8) . .
C41 Sm1 C10 C11 12.01(9) . .
N4 Sm1 C10 C11 179.77(7) . .
C40 Sm1 C10 C11 40.21(8) . .
N2 Sm1 C10 C11 -110.54(11) . .
C29 Sm1 C10 C11 -151.79(8) . .
C32 Sm1 C10 C11 143.11(7) . .
C31 Sm1 C10 C11 112.05(9) . .
C13 Sm1 C10 C11 -72.72(8) . .
N1 Sm1 C10 N2 -110.07(8) . .
N3 Sm1 C10 N2 11.31(8) . .
C41 Sm1 C10 N2 122.54(7) . .
N4 Sm1 C10 N2 -69.69(8) . .
C40 Sm1 C10 N2 150.74(8) . .
C29 Sm1 C10 N2 -41.26(12) . .
C32 Sm1 C10 N2 -106.36(7) . .
C31 Sm1 C10 N2 -137.42(7) . .
C13 Sm1 C10 N2 37.82(7) . .
N1 Sm1 C10 C5 8.85(8) . .
N3 Sm1 C10 C5 130.22(9) . .
C41 Sm1 C10 C5 -118.54(9) . .
N4 Sm1 C10 C5 49.22(10) . .
C40 Sm1 C10 C5 -90.34(9) . .
N2 Sm1 C10 C5 118.91(12) . .
C29 Sm1 C10 C5 77.66(12) . .
C32 Sm1 C10 C5 12.56(10) . .
C31 Sm1 C10 C5 -18.51(12) . .
C13 Sm1 C10 C5 156.73(11) . .
N2 C10 C11 C12 2.06(14) . .
C5 C10 C11 C12 -175.43(12) . .
Sm1 C10 C11 C12 69.17(9) . .
C10 C11 C12 C13 -0.18(15) . .
C11 C12 C13 N2 -1.78(14) . .
C11 C12 C13 C15 176.80(12) . .
C11 C12 C13 Sm1 -66.84(9) . .
C10 N2 C13 C12 3.09(14) . .
C14 N2 C13 C12 176.38(11) . .
Sm1 N2 C13 C12 -75.41(9) . .
C10 N2 C13 C15 -175.60(11) . .
C14 N2 C13 C15 -2.31(19) . .
Sm1 N2 C13 C15 105.91(11) . .
C10 N2 C13 Sm1 78.50(8) . .
C14 N2 C13 Sm1 -108.21(12) . .
N1 Sm1 C13 C12 101.54(8) . .
N3 Sm1 C13 C12 -137.19(9) . .
C41 Sm1 C13 C12 -30.48(9) . .
N4 Sm1 C13 C12 -175.93(7) . .
C40 Sm1 C13 C12 -2.28(9) . .
N2 Sm1 C13 C12 111.11(11) . .
C29 Sm1 C13 C12 -139.84(8) . .
C32 Sm1 C13 C12 157.05(8) . .
C30 Sm1 C13 C12 -110.10(9) . .
C10 Sm1 C13 C12 72.75(8) . .
N1 Sm1 C13 N2 -9.57(8) . .
N3 Sm1 C13 N2 111.70(8) . .
C41 Sm1 C13 N2 -141.59(8) . .
N4 Sm1 C13 N2 72.96(8) . .
C40 Sm1 C13 N2 -113.39(7) . .
C29 Sm1 C13 N2 109.05(7) . .
C32 Sm1 C13 N2 45.94(11) . .
C30 Sm1 C13 N2 138.79(7) . .
C10 Sm1 C13 N2 -38.36(7) . .
N1 Sm1 C13 C15 -127.72(9) . .
N3 Sm1 C13 C15 -6.45(8) . .
C41 Sm1 C13 C15 100.26(9) . .
N4 Sm1 C13 C15 -45.19(10) . .
C40 Sm1 C13 C15 128.46(9) . .
N2 Sm1 C13 C15 -118.15(12) . .
C29 Sm1 C13 C15 -9.10(11) . .
C32 Sm1 C13 C15 -72.21(12) . .
C30 Sm1 C13 C15 20.64(12) . .
C10 Sm1 C13 C15 -156.51(11) . .
C12 C13 C15 C20 121.29(15) . .
N2 C13 C15 C20 -60.35(16) . .
Sm1 C13 C15 C20 19.20(13) . .
C12 C13 C15 C16 2.00(19) . .
N2 C13 C15 C16 -179.63(11) . .
Sm1 C13 C15 C16 -100.09(10) . .
C12 C13 C15 C18 -116.51(15) . .
N2 C13 C15 C18 61.86(16) . .
Sm1 C13 C15 C18 141.40(9) . .
C20 C15 C16 C17 -44.92(17) . .
C13 C15 C16 C17 74.41(16) . .
C18 C15 C16 C17 -165.26(13) . .
C20 C15 C18 C19 174.29(13) . .
C13 C15 C18 C19 53.31(17) . .
C16 C15 C18 C19 -66.75(16) . .
C23 N3 C20 C21 1.17(15) . .
Sm1 N3 C20 C21 -160.58(9) . .
C23 N3 C20 C15 -170.55(12) . .
Sm1 N3 C20 C15 27.70(17) . .
C13 C15 C20 C21 160.16(13) . .
C16 C15 C20 C21 -79.83(17) . .
C18 C15 C20 C21 38.29(19) . .
C13 C15 C20 N3 -29.56(17) . .
C16 C15 C20 N3 90.46(14) . .
C18 C15 C20 N3 -151.42(12) . .
N3 C20 C21 C22 -0.29(16) . .
C15 C20 C21 C22 170.78(13) . .
C20 C21 C22 C23 -0.72(16) . .
C21 C22 C23 N3 1.51(16) . .
C21 C22 C23 C24 -169.32(13) . .
C20 N3 C23 C22 -1.65(15) . .
Sm1 N3 C23 C22 160.88(9) . .
C20 N3 C23 C24 170.03(12) . .
Sm1 N3 C23 C24 -27.44(17) . .
C22 C23 C24 C29 -157.04(14) . .
N3 C23 C24 C29 32.83(16) . .
C22 C23 C24 C25 -34.4(2) . .
N3 C23 C24 C25 155.44(12) . .
C22 C23 C24 C27 87.12(17) . .
N3 C23 C24 C27 -83.01(15) . .
C29 C24 C25 C26 -44.13(17) . .
C23 C24 C25 C26 -165.09(13) . .
C27 C24 C25 C26 74.16(16) . .
C29 C24 C27 C28 -172.60(12) . .
C23 C24 C27 C28 -55.77(16) . .
C25 C24 C27 C28 66.44(16) . .
C32 N4 C29 C30 -3.53(14) . .
C33 N4 C29 C30 -177.33(12) . .
Sm1 N4 C29 C30 70.66(9) . .
C32 N4 C29 C24 176.28(11) . .
C33 N4 C29 C24 2.48(19) . .
Sm1 N4 C29 C24 -109.53(11) . .
C32 N4 C29 Sm1 -74.19(8) . .
C33 N4 C29 Sm1 112.01(12) . .
C23 C24 C29 C30 -119.16(14) . .
C25 C24 C29 C30 118.22(15) . .
C27 C24 C29 C30 -2.05(18) . .
C23 C24 C29 N4 61.08(16) . .
C25 C24 C29 N4 -61.55(16) . .
C27 C24 C29 N4 178.18(11) . .
C23 C24 C29 Sm1 -23.74(13) . .
C25 C24 C29 Sm1 -146.37(9) . .
C27 C24 C29 Sm1 93.36(10) . .
N1 Sm1 C29 C30 -102.75(8) . .
N3 Sm1 C29 C30 137.60(9) . .
C41 Sm1 C29 C30 34.44(9) . .
N4 Sm1 C29 C30 -112.71(11) . .
C40 Sm1 C29 C30 5.10(9) . .
N2 Sm1 C29 C30 174.71(7) . .
C32 Sm1 C29 C30 -75.06(8) . .
C31 Sm1 C29 C30 -36.68(8) . .
C10 Sm1 C29 C30 -161.72(8) . .
C13 Sm1 C29 C30 140.20(7) . .
N1 Sm1 C29 N4 9.96(7) . .
N3 Sm1 C29 N4 -109.69(7) . .
C41 Sm1 C29 N4 147.15(7) . .
C40 Sm1 C29 N4 117.81(7) . .
N2 Sm1 C29 N4 -72.58(8) . .
C32 Sm1 C29 N4 37.64(7) . .
C30 Sm1 C29 N4 112.71(11) . .
C31 Sm1 C29 N4 76.03(7) . .
C10 Sm1 C29 N4 -49.01(11) . .
C13 Sm1 C29 N4 -107.09(7) . .
N1 Sm1 C29 C24 129.32(9) . .
N3 Sm1 C29 C24 9.67(8) . .
C41 Sm1 C29 C24 -93.49(9) . .
N4 Sm1 C29 C24 119.36(12) . .
C40 Sm1 C29 C24 -122.83(9) . .
N2 Sm1 C29 C24 46.77(10) . .
C32 Sm1 C29 C24 157.00(11) . .
C30 Sm1 C29 C24 -127.93(13) . .
C31 Sm1 C29 C24 -164.61(11) . .
C10 Sm1 C29 C24 70.35(12) . .
C13 Sm1 C29 C24 12.27(11) . .
N4 C29 C30 C31 2.09(14) . .
C24 C29 C30 C31 -177.70(12) . .
Sm1 C29 C30 C31 68.69(9) . .
N4 C29 C30 Sm1 -66.60(8) . .
C24 C29 C30 Sm1 113.61(13) . .
N1 Sm1 C30 C29 86.31(8) . .
N3 Sm1 C30 C29 -37.11(8) . .
C41 Sm1 C30 C29 -145.84(9) . .
N4 Sm1 C30 C29 38.02(7) . .
C40 Sm1 C30 C29 -175.35(8) . .
N2 Sm1 C30 C29 -10.36(14) . .
C32 Sm1 C30 C29 78.35(8) . .
C31 Sm1 C30 C29 114.22(11) . .
C13 Sm1 C30 C29 -60.70(10) . .
N1 Sm1 C30 C31 -27.91(8) . .
N3 Sm1 C30 C31 -151.33(8) . .
C41 Sm1 C30 C31 99.94(8) . .
N4 Sm1 C30 C31 -76.20(8) . .
C40 Sm1 C30 C31 70.43(8) . .
N2 Sm1 C30 C31 -124.58(9) . .
C29 Sm1 C30 C31 -114.22(11) . .
C32 Sm1 C30 C31 -35.87(7) . .
C13 Sm1 C30 C31 -174.92(7) . .
C29 C30 C31 C32 0.11(15) . .
Sm1 C30 C31 C32 67.57(9) . .
C29 C30 C31 Sm1 -67.46(9) . .
N1 Sm1 C31 C32 39.44(8) . .
N3 Sm1 C31 C32 -83.72(8) . .
C41 Sm1 C31 C32 169.56(8) . .
N4 Sm1 C31 C32 -37.88(7) . .
C40 Sm1 C31 C32 140.13(9) . .
N2 Sm1 C31 C32 11.57(13) . .
C29 Sm1 C31 C32 -78.30(8) . .
C30 Sm1 C31 C32 -114.26(11) . .
C10 Sm1 C31 C32 63.57(10) . .
N1 Sm1 C31 C30 153.70(8) . .
N3 Sm1 C31 C30 30.54(8) . .
C41 Sm1 C31 C30 -76.18(8) . .
N4 Sm1 C31 C30 76.38(8) . .
C40 Sm1 C31 C30 -105.61(8) . .
N2 Sm1 C31 C30 125.83(9) . .
C29 Sm1 C31 C30 35.96(7) . .
C32 Sm1 C31 C30 114.26(11) . .
C10 Sm1 C31 C30 177.84(7) . .
C30 C31 C32 N4 -2.27(14) . .
Sm1 C31 C32 N4 66.16(8) . .
C30 C31 C32 C34 179.06(12) . .
Sm1 C31 C32 C34 -112.51(13) . .
C30 C31 C32 Sm1 -68.43(9) . .
C29 N4 C32 C31 3.60(14) . .
C33 N4 C32 C31 177.35(12) . .
Sm1 N4 C32 C31 -70.32(9) . .
C29 N4 C32 C34 -177.64(11) . .
C33 N4 C32 C34 -3.9(2) . .
Sm1 N4 C32 C34 108.43(12) . .
C29 N4 C32 Sm1 73.93(8) . .
C33 N4 C32 Sm1 -112.32(12) . .
N1 Sm1 C32 C31 -134.89(9) . .
N3 Sm1 C32 C31 105.01(8) . .
C41 Sm1 C32 C31 -11.30(9) . .
N4 Sm1 C32 C31 112.95(11) . .
C40 Sm1 C32 C31 -39.36(8) . .
N2 Sm1 C32 C31 -174.03(7) . .
C29 Sm1 C32 C31 75.21(8) . .
C30 Sm1 C32 C31 36.70(7) . .
C10 Sm1 C32 C31 -138.58(7) . .
C13 Sm1 C32 C31 160.56(8) . .
N1 Sm1 C32 N4 112.16(8) . .
N3 Sm1 C32 N4 -7.93(8) . .
C41 Sm1 C32 N4 -124.25(7) . .
C40 Sm1 C32 N4 -152.31(7) . .
N2 Sm1 C32 N4 73.03(8) . .
C29 Sm1 C32 N4 -37.73(7) . .
C30 Sm1 C32 N4 -76.25(8) . .
C31 Sm1 C32 N4 -112.95(11) . .
C10 Sm1 C32 N4 108.48(7) . .
C13 Sm1 C32 N4 47.61(11) . .
N1 Sm1 C32 C34 -7.15(8) . .
N3 Sm1 C32 C34 -127.24(9) . .
C41 Sm1 C32 C34 116.44(9) . .
N4 Sm1 C32 C34 -119.31(12) . .
C40 Sm1 C32 C34 88.38(9) . .
N2 Sm1 C32 C34 -46.28(10) . .
C29 Sm1 C32 C34 -157.04(11) . .
C30 Sm1 C32 C34 164.44(11) . .
C31 Sm1 C32 C34 127.74(13) . .
C10 Sm1 C32 C34 -10.83(10) . .
C13 Sm1 C32 C34 -71.70(12) . .
C2 C1 C34 C32 154.66(13) . .
N1 C1 C34 C32 -36.03(16) . .
C2 C1 C34 C37 31.63(19) . .
N1 C1 C34 C37 -159.06(11) . .
C2 C1 C34 C35 -90.13(16) . .
N1 C1 C34 C35 79.19(14) . .
C31 C32 C34 C1 117.55(14) . .
N4 C32 C34 C1 -60.91(16) . .
Sm1 C32 C34 C1 23.02(13) . .
C31 C32 C34 C37 -119.24(15) . .
N4 C32 C34 C37 62.29(16) . .
Sm1 C32 C34 C37 146.23(9) . .
C31 C32 C34 C35 1.08(18) . .
N4 C32 C34 C35 -177.39(11) . .
Sm1 C32 C34 C35 -93.45(10) . .
C1 C34 C35 C36 57.56(16) . .
C32 C34 C35 C36 173.95(13) . .
C37 C34 C35 C36 -65.03(16) . .
C1 C34 C37 C38 171.10(13) . .
C32 C34 C37 C38 49.85(16) . .
C35 C34 C37 C38 -68.22(16) . .
C42 C39 C40 C41 2.8(3) 5_565 .
C42 C39 C40 Sm1 96.04(18) 5_565 .
N1 Sm1 C40 C39 50.34(11) . .
N3 Sm1 C40 C39 -137.39(10) . .
C41 Sm1 C40 C39 -133.90(15) . .
N4 Sm1 C40 C39 -29.72(13) . .
N2 Sm1 C40 C39 127.62(10) . .
C29 Sm1 C40 C39 -61.47(12) . .
C32 Sm1 C40 C39 -13.71(12) . .
C30 Sm1 C40 C39 -59.06(11) . .
C31 Sm1 C40 C39 -31.49(11) . .
C10 Sm1 C40 C39 112.57(11) . .
C13 Sm1 C40 C39 156.41(10) . .
N1 Sm1 C40 C41 -175.76(8) . .
N3 Sm1 C40 C41 -3.49(11) . .
N4 Sm1 C40 C41 104.18(9) . .
N2 Sm1 C40 C41 -98.48(8) . .
C29 Sm1 C40 C41 72.43(9) . .
C32 Sm1 C40 C41 120.19(8) . .
C30 Sm1 C40 C41 74.84(8) . .
C31 Sm1 C40 C41 102.41(9) . .
C10 Sm1 C40 C41 -113.53(8) . .
C13 Sm1 C40 C41 -69.69(9) . .
C39 C40 C41 C42 0.5(3) . .
Sm1 C40 C41 C42 -110.81(18) . .
C39 C40 C41 Sm1 111.34(18) . .
N1 Sm1 C41 C42 140.14(10) . .
N3 Sm1 C41 C42 -47.73(11) . .
N4 Sm1 C41 C42 36.87(12) . .
C40 Sm1 C41 C42 134.74(15) . .
N2 Sm1 C41 C42 -128.22(10) . .
C29 Sm1 C41 C42 17.62(11) . .
C32 Sm1 C41 C42 66.96(11) . .
C30 Sm1 C41 C42 33.36(10) . .
C31 Sm1 C41 C42 61.66(11) . .
C10 Sm1 C41 C42 -154.91(10) . .
C13 Sm1 C41 C42 -109.12(11) . .
N1 Sm1 C41 C40 5.39(10) . .
N3 Sm1 C41 C40 177.52(8) . .
N4 Sm1 C41 C40 -97.87(9) . .
N2 Sm1 C41 C40 97.04(8) . .
C29 Sm1 C41 C40 -117.13(8) . .
C32 Sm1 C41 C40 -67.78(9) . .
C30 Sm1 C41 C40 -101.38(9) . .
C31 Sm1 C41 C40 -73.09(8) . .
C10 Sm1 C41 C40 70.35(9) . .
C13 Sm1 C41 C40 116.13(8) . .
C40 C41 C42 C39 -3.5(3) . 5_565
Sm1 C41 C42 C39 -99.13(17) . 5_565
C49 C44 C45 C46 0.0 . .
C43 C44 C45 C46 -179.8(4) . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C44 0.0 . .
C45 C44 C49 C48 0.0 . .
C43 C44 C49 C48 179.8(4) . .
C49' C44' C45' C46' 0.0 . .
C43' C44' C45' C46' -179.8(5) . .
C44' C45' C46' C47' 0.0 . .
C45' C46' C47' C48' 0.0 . .
C46' C47' C48' C49' 0.0 . .
C47' C48' C49' C44' 0.0 . .
C45' C44' C49' C48' 0.0 . .
C43' C44' C49' C48' 179.8(5) . .
