#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:10:17 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714725.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_7714725
loop_
_publ_author_name
'Ali, Asgar'
'Ahmed, Zubair'
'Iftikhar, Khalid'
'Uddin, Rahis'
_publ_section_title
;
 Heteroleptic samarium complexes with high quantum yields for temperature
 sensing applications.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1120
_journal_paper_doi               10.1039/d3dt03160h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H46 F21 N2 O6 Sm'
_chemical_formula_sum            'C54 H46 F21 N2 O6 Sm'
_chemical_formula_weight         1368.28
_chemical_name_common            Samarium-fod-bathophenanthroline
_chemical_name_systematic        '[Sm(fod)3(bath)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.680(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0615(3)
_cell_length_b                   23.2309(4)
_cell_length_c                   37.7006(6)
_cell_measurement_reflns_used    20100
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     11415.9(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'oxford diffraction'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34601
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.791
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             5464
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1620
_refine_ls_number_reflns         20100
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+12.3578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15569
_reflns_number_total             20100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03160h2.cif
_cod_data_source_block           bath_4_lt_mo
_cod_depositor_comments
'Adding full bibliography for 7714724--7714725.cif.'
_cod_database_code               7714725
_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   0.934
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C57 \\sim C58-C57A
 with sigma of 0.02
 C4-C1 \\sim C4-C1A
 with sigma of 0.02
 F25-C56 \\sim F25A-C56A
 with sigma of 0.02
 C1-F3 \\sim C1A-F3A
 with sigma of 0.04
 F1-C1 \\sim F1A-C1A
 with sigma of 0.02
 F22-C57 \\sim F22A-C57A
 with sigma of 0.02
 F25-F24 \\sim F25A-F24A
 with sigma of 0.04
 F2-C1 \\sim F2A-C1A
 with sigma of 0.02
 F22-C56 \\sim F22A-C56A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 F23-C57 \\sim F23A-C57A
 with sigma of 0.02
 F4-C1 \\sim F4A-C1A
 with sigma of 0.04
 C57-C55 \\sim C57A-C55
 with sigma of 0.04
 F25-C55 \\sim F25A-C55
 with sigma of 0.04
 F24-C56 \\sim F24A-C56A
 with sigma of 0.02
 F24-C57 \\sim F24A-C57A
 with sigma of 0.04
 F26-C55 \\sim F27A-C55
 with sigma of 0.02
 C57-C56 \\sim C57A-C56A
 with sigma of 0.02
 F25-C57 \\sim F25A-C57A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A
 with sigma of 0.04
 C55-F28 \\sim C55-F28A
 with sigma of 0.02
 C55-F27 \\sim C55-F26A
 with sigma of 0.02
 F23-C56 \\sim F23A-C56A
 with sigma of 0.04
 C55-C56 \\sim C55-C56A
 with sigma of 0.02
 F24-C55 \\sim F24A-C55
 with sigma of 0.04
 C58-F22 \\sim C58-F22A
 with sigma of 0.04
 C58-F23 \\sim C58-F23A
 with sigma of 0.04
 C58-C56 \\sim C58-C56A
 with sigma of 0.04
 F6-F7 \\sim F6A-F7A
 with sigma of 0.04
 C4-C2 \\sim C4-C2A
 with sigma of 0.04
 C2-F7 \\sim C2A-F7A
 with sigma of 0.04
 F1-C2 \\sim F1A-C2A
 with sigma of 0.04
 F2-C2 \\sim F2A-C2A
 with sigma of 0.04
 F6-C3 \\sim F6A-C3A
 with sigma of 0.02
 F6-C2 \\sim F6A-C2A
 with sigma of 0.04
 C2-F4 \\sim C2A-F4A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C2-F3 \\sim C2A-F3A
 with sigma of 0.02
 F5-F7 \\sim F5A-F7A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F4-C3 \\sim F4A-C3A
 with sigma of 0.04
 F4-F3 \\sim F4A-F3A
 with sigma of 0.04
 F6-F5 \\sim F6A-F5A
 with sigma of 0.04
 C2-F5 \\sim C2A-F5A
 with sigma of 0.04
 C3-F5 \\sim C3A-F5A
 with sigma of 0.02
 C3-F7 \\sim C3A-F7A
 with sigma of 0.02
 C3-F3 \\sim C3A-F3A
 with sigma of 0.04
 C4-F1 \\sim C4-F1A
 with sigma of 0.04
 C4-F2 \\sim C4-F2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F27A) = Uanis(F27)
Uanis(C2A) = Uanis(C2)
Uanis(C1) = Uanis(C1A)
Uanis(C3) = Uanis(C3A)
Uanis(F5A) = Uanis(F7)
Uanis(F6A) = Uanis(F5)
Uanis(F4A) = Uanis(F4)
Uanis(F26) = Uanis(F27A)
Uanis(C57) = Uanis(C57A)
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
Uanis(F7A) = Uanis(F6)
Uanis(F28A) = Uanis(F26)
Uanis(F28) = Uanis(F28A)
4. Others
 Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=Sof(F26A)=Sof(F27A)=Sof(F28A)=
 Sof(C56A)=Sof(C57A)=1-FVAR(1)
 Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=Sof(F27)=Sof(F28)=Sof(C56)=
 Sof(C57)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(C1A)=
 Sof(C2A)=Sof(C3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(C1)=Sof(C2)=
 Sof(C3)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C53(H53), C54(H54), C59(H59), C69(H69), C79(H79), C85(H85),
 C86(H86), C87(H87), C88(H88), C89(H89), C93(H93), C94(H94), C98(H98), C99(H99),
  C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C107(H107),
 C108(H108)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.51080(2) 0.05197(2) 0.74904(2) 0.02303(8) Uani 1 1 d . . . . .
F1 F 0.1231(6) 0.0376(6) 0.8036(3) 0.080(4) Uani 0.742(8) 1 d D . P A 1
F1A F 0.1133(17) 0.0095(14) 0.8028(9) 0.080(12) Uani 0.258(8) 1 d D . P A 2
F2 F 0.2544(6) 0.0789(3) 0.83084(17) 0.0522(19) Uani 0.742(8) 1 d D . P A 1
F2A F 0.2122(18) 0.0767(9) 0.8219(6) 0.0522(19) Uani 0.258(8) 1 d D . P A 2
F3 F 0.1846(9) -0.0657(4) 0.8269(3) 0.110(5) Uani 0.742(8) 1 d D . P A 1
F3A F 0.239(3) -0.0685(11) 0.8313(9) 0.110(5) Uani 0.258(8) 1 d D . P A 2
F4 F 0.3294(7) -0.0323(3) 0.85091(19) 0.087(3) Uani 0.742(8) 1 d D . P A 1
F4A F 0.3431(19) -0.0051(9) 0.8570(6) 0.087(3) Uani 0.258(8) 1 d D . P A 2
F5 F 0.1602(13) -0.0511(3) 0.8933(3) 0.164(7) Uani 0.742(8) 1 d D . P A 1
F5A F 0.244(2) -0.0427(15) 0.9001(6) 0.132(4) Uani 0.258(8) 1 d D . P A 2
F6 F 0.2266(8) 0.0301(4) 0.89596(19) 0.106(3) Uani 0.742(8) 1 d D . P A 1
F6A F 0.170(4) 0.0378(10) 0.8881(9) 0.164(7) Uani 0.258(8) 1 d D . P A 2
F7 F 0.0827(7) 0.0242(6) 0.8693(2) 0.132(4) Uani 0.742(8) 1 d D . P A 1
F7A F 0.0905(18) -0.0345(11) 0.8683(5) 0.106(3) Uani 0.258(8) 1 d D . P A 2
F8 F 0.6940(4) -0.18525(17) 0.62734(12) 0.0838(15) Uani 1 1 d . . . . .
F9 F 0.7153(5) -0.09876(18) 0.61100(10) 0.0988(19) Uani 1 1 d . . . . .
F10 F 0.8358(4) -0.1435(2) 0.63938(13) 0.0934(16) Uani 1 1 d . . . . .
F11 F 0.5954(3) -0.11066(17) 0.66748(10) 0.0625(11) Uani 1 1 d . . . . .
F12 F 0.7185(3) -0.15729(14) 0.69597(9) 0.0621(11) Uani 1 1 d . . . . .
F13 F 0.8441(3) -0.06685(15) 0.69400(9) 0.0515(9) Uani 1 1 d . . . . .
F14 F 0.7310(3) -0.01837(13) 0.66157(8) 0.0474(9) Uani 1 1 d . . . . .
F15 F 1.0206(4) 0.0707(2) 0.70052(16) 0.118(2) Uani 1 1 d . . . . .
F16 F 0.9855(4) 0.1615(2) 0.69644(12) 0.0874(15) Uani 1 1 d . . . . .
F17 F 1.0484(3) 0.1246(2) 0.74556(12) 0.0788(13) Uani 1 1 d . . . . .
F18 F 0.8222(4) 0.0837(3) 0.69950(13) 0.114(2) Uani 1 1 d . . . . .
F19 F 0.8841(4) 0.06079(18) 0.75295(15) 0.0995(18) Uani 1 1 d . . . . .
F20 F 0.8842(3) 0.18068(17) 0.76684(10) 0.0663(11) Uani 1 1 d . . . . .
F21 F 0.7918(3) 0.19052(19) 0.71791(12) 0.0774(13) Uani 1 1 d . . . . .
O1 O 0.6107(3) -0.00846(14) 0.71413(9) 0.0342(9) Uani 1 1 d . . . . .
O2 O 0.6165(3) -0.00675(15) 0.78682(9) 0.0328(9) Uani 1 1 d . . . . .
O3 O 0.6551(3) 0.11040(15) 0.74039(9) 0.0355(9) Uani 1 1 d . . . . .
O4 O 0.5482(3) 0.11052(15) 0.80005(9) 0.0339(9) Uani 1 1 d . . . . .
O5 O 0.3791(3) 0.02882(15) 0.78764(8) 0.0305(8) Uani 1 1 d . . . . .
O6 O 0.3834(3) -0.00459(15) 0.71846(8) 0.0294(8) Uani 1 1 d . . . . .
N1 N 0.3816(3) 0.13706(17) 0.74335(10) 0.0248(9) Uani 1 1 d . . . . .
N2 N 0.4723(3) 0.09590(16) 0.68605(10) 0.0233(9) Uani 1 1 d . . . . .
C1 C 0.2225(7) 0.0303(4) 0.8141(2) 0.0434(19) Uani 0.742(8) 1 d D . P A 1
C1A C 0.2112(16) 0.0223(10) 0.8119(5) 0.0434(19) Uani 0.258(8) 1 d D . P A 2
C2 C 0.2265(10) -0.0171(5) 0.8418(2) 0.067(3) Uani 0.742(8) 1 d D . P A 1
C2A C 0.2434(19) -0.0139(11) 0.8436(5) 0.067(3) Uani 0.258(8) 1 d D . P A 2
C3 C 0.1666(11) -0.0022(5) 0.8744(3) 0.068(3) Uani 0.742(8) 1 d D . P A 1
C3A C 0.1777(18) -0.0152(13) 0.8762(6) 0.068(3) Uani 0.258(8) 1 d D . P A 2
C4 C 0.2869(4) 0.0163(2) 0.78167(13) 0.0314(12) Uani 1 1 d D . . . .
C5 C 0.2384(5) -0.0074(3) 0.75150(14) 0.0414(14) Uani 1 1 d . . . . .
H5 H 0.167230 -0.015865 0.751254 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6940(5) -0.0382(2) 0.78574(14) 0.0347(13) Uani 1 1 d . . . . .
C7 C 0.2399(5) -0.0499(3) 0.68890(13) 0.0398(14) Uani 1 1 d . . . . .
C8 C 0.2311(6) -0.0052(3) 0.65892(15) 0.0523(17) Uani 1 1 d . . . . .
H8A H 0.299620 0.008678 0.654056 0.078 Uiso 1 1 calc R U . . .
H8B H 0.189121 0.027260 0.666132 0.078 Uiso 1 1 calc R U . . .
H8C H 0.198727 -0.022881 0.637428 0.078 Uiso 1 1 calc R U . . .
C9 C 0.3093(7) -0.0988(3) 0.67814(18) 0.082(3) Uani 1 1 d . . . . .
H9A H 0.282449 -0.114940 0.655396 0.123 Uiso 1 1 calc R U . . .
H9B H 0.311225 -0.128839 0.696404 0.123 Uiso 1 1 calc R U . . .
H9C H 0.378748 -0.083993 0.675696 0.123 Uiso 1 1 calc R U . . .
C10 C 0.1323(7) -0.0722(4) 0.69512(18) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.088161 -0.039840 0.700898 0.144 Uiso 1 1 calc R U . . .
H10B H 0.136216 -0.099667 0.714882 0.144 Uiso 1 1 calc R U . . .
H10C H 0.103560 -0.091345 0.673559 0.144 Uiso 1 1 calc R U . . .
C11 C 0.7367(7) -0.1355(3) 0.63677(18) 0.0567(19) Uani 1 1 d . . . . .
C12 C 0.6972(5) -0.1151(2) 0.67161(16) 0.0433(15) Uani 1 1 d . . . . .
C13 C 0.7425(4) -0.0586(2) 0.68749(15) 0.0353(13) Uani 1 1 d . . . . .
C14 C 0.6906(4) -0.0376(2) 0.72084(14) 0.0288(12) Uani 1 1 d . . . . .
C15 C 0.7354(4) -0.0542(2) 0.75339(14) 0.0357(13) Uani 1 1 d . . . . .
H15 H 0.795833 -0.077064 0.754101 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2919(5) -0.0194(2) 0.72109(13) 0.0331(13) Uani 1 1 d . . . . .
C17 C 0.7435(5) -0.0595(3) 0.82131(15) 0.0499(17) Uani 1 1 d . . . . .
C18 C 0.6818(7) -0.0390(4) 0.85144(17) 0.086(3) Uani 1 1 d . . . . .
H18A H 0.678900 0.003144 0.851306 0.129 Uiso 1 1 calc R U . . .
H18B H 0.714504 -0.052270 0.874107 0.129 Uiso 1 1 calc R U . . .
H18C H 0.612098 -0.054613 0.848459 0.129 Uiso 1 1 calc R U . . .
C19 C 0.8523(5) -0.0343(3) 0.82556(17) 0.0598(19) Uani 1 1 d . . . . .
H19A H 0.891419 -0.046603 0.805553 0.090 Uiso 1 1 calc R U . . .
H19B H 0.886555 -0.048088 0.847850 0.090 Uiso 1 1 calc R U . . .
H19C H 0.848440 0.007805 0.825977 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7485(6) -0.1255(3) 0.8207(2) 0.070(2) Uani 1 1 d . . . . .
H20A H 0.678746 -0.141200 0.818824 0.106 Uiso 1 1 calc R U . . .
H20B H 0.784493 -0.139255 0.842710 0.106 Uiso 1 1 calc R U . . .
H20C H 0.785453 -0.138064 0.800290 0.106 Uiso 1 1 calc R U . . .
C21 C 0.9840(7) 0.1157(3) 0.7173(2) 0.067(2) Uani 1 1 d . . . . .
C22 C 0.8741(6) 0.1037(3) 0.72840(18) 0.0564(18) Uani 1 1 d . . . . .
C23 C 0.8170(5) 0.1528(2) 0.74394(15) 0.0407(14) Uani 1 1 d . . . . .
C24 C 0.7205(4) 0.1340(2) 0.76174(15) 0.0362(13) Uani 1 1 d . . . . .
C25 C 0.7133(5) 0.1457(3) 0.79749(15) 0.0479(16) Uani 1 1 d . . . . .
H25 H 0.771235 0.161318 0.810661 0.057 Uiso 1 1 calc R U . . .
C26 C 0.6228(4) 0.1351(2) 0.81509(14) 0.0345(13) Uani 1 1 d . . . . .
C27 C 0.6117(5) 0.1585(3) 0.85303(16) 0.0526(18) Uani 1 1 d . . . . .
C28 C 0.5344(8) 0.1214(4) 0.87171(18) 0.102(3) Uani 1 1 d . . . . .
H28A H 0.464529 0.132804 0.863663 0.153 Uiso 1 1 calc R U . . .
H28B H 0.544368 0.126869 0.897478 0.153 Uiso 1 1 calc R U . . .
H28C H 0.545004 0.080783 0.865943 0.153 Uiso 1 1 calc R U . . .
C29 C 0.5661(9) 0.2186(4) 0.8465(2) 0.101(3) Uani 1 1 d . . . . .
H29A H 0.614297 0.242192 0.833874 0.152 Uiso 1 1 calc R U . . .
H29B H 0.553746 0.236676 0.869298 0.152 Uiso 1 1 calc R U . . .
H29C H 0.501215 0.215388 0.832075 0.152 Uiso 1 1 calc R U . . .
C30 C 0.7096(7) 0.1600(5) 0.87508(19) 0.114(4) Uani 1 1 d . . . . .
H30A H 0.740203 0.121475 0.875980 0.171 Uiso 1 1 calc R U . . .
H30B H 0.696679 0.172547 0.899200 0.171 Uiso 1 1 calc R U . . .
H30C H 0.756873 0.187023 0.864633 0.171 Uiso 1 1 calc R U . . .
C31 C 0.0737(4) 0.2691(2) 0.75577(16) 0.0399(14) Uani 1 1 d . . . . .
H31 H 0.063418 0.235163 0.769151 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0040(5) 0.3133(3) 0.75609(19) 0.0538(18) Uani 1 1 d . . . . .
H32 H -0.054267 0.309597 0.769767 0.065 Uiso 1 1 calc R U . . .
C33 C 0.0170(5) 0.3630(3) 0.73696(17) 0.0467(16) Uani 1 1 d . . . . .
H33 H -0.031897 0.393259 0.737237 0.056 Uiso 1 1 calc R U . . .
C34 C 0.1010(5) 0.3680(2) 0.71765(16) 0.0457(16) Uani 1 1 d . . . . .
H34 H 0.110498 0.402298 0.704563 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1732(5) 0.3242(2) 0.71654(14) 0.0366(13) Uani 1 1 d . . . . .
H35 H 0.231208 0.328535 0.702820 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1594(4) 0.2740(2) 0.73585(13) 0.0288(12) Uani 1 1 d . . . . .
C37 C 0.2352(4) 0.2263(2) 0.73695(13) 0.0265(11) Uani 1 1 d . . . . .
C38 C 0.2715(4) 0.2000(2) 0.70616(12) 0.0236(11) Uani 1 1 d . . . . .
C39 C 0.2350(4) 0.2150(2) 0.67040(13) 0.0303(12) Uani 1 1 d . . . . .
H39 H 0.183040 0.243427 0.666865 0.036 Uiso 1 1 calc R U . . .
C40 C 0.2727(4) 0.1897(2) 0.64210(13) 0.0311(12) Uani 1 1 d . . . . .
H40 H 0.245440 0.199918 0.618988 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3530(4) 0.14788(19) 0.64569(12) 0.0236(11) Uani 1 1 d . . . . .
C42 C 0.3992(4) 0.1223(2) 0.61618(12) 0.0261(11) Uani 1 1 d . . . . .
C43 C 0.3551(4) 0.1287(2) 0.57883(12) 0.0272(11) Uani 1 1 d . . . . .
C44 C 0.2516(5) 0.1197(3) 0.57044(15) 0.0437(15) Uani 1 1 d . . . . .
H44 H 0.207326 0.111850 0.588894 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2119(5) 0.1220(3) 0.53582(15) 0.0548(19) Uani 1 1 d . . . . .
H45 H 0.140771 0.115441 0.530443 0.066 Uiso 1 1 calc R U . . .
C46 C 0.2755(6) 0.1340(3) 0.50882(14) 0.0572(19) Uani 1 1 d . . . . .
H46 H 0.247936 0.135831 0.484906 0.069 Uiso 1 1 calc R U . . .
C47 C 0.3780(5) 0.1431(3) 0.51643(14) 0.0443(15) Uani 1 1 d . . . . .
H47 H 0.421751 0.151239 0.497878 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4183(5) 0.1403(2) 0.55181(13) 0.0333(13) Uani 1 1 d . . . . .
H48 H 0.489531 0.146485 0.557158 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4842(4) 0.0888(2) 0.62327(13) 0.0312(12) Uani 1 1 d . . . . .
H49 H 0.519977 0.073604 0.604211 0.037 Uiso 1 1 calc R U . . .
C50 C 0.5186(4) 0.0768(2) 0.65818(13) 0.0273(11) Uani 1 1 d . . . . .
H50 H 0.578409 0.053840 0.662193 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3920(4) 0.13239(19) 0.68001(12) 0.0216(10) Uani 1 1 d . . . . .
C52 C 0.3465(4) 0.15682(19) 0.71052(12) 0.0225(10) Uani 1 1 d . . . . .
C53 C 0.3439(4) 0.1605(2) 0.77128(13) 0.0280(11) Uani 1 1 d . . . . .
H53 H 0.366605 0.146387 0.794091 0.034 Uiso 1 1 calc R U . . .
C54 C 0.2727(4) 0.2048(2) 0.76942(13) 0.0307(12) Uani 1 1 d . . . . .
H54 H 0.249375 0.220536 0.790711 0.037 Uiso 1 1 calc R U . . .
Sm2 Sm 0.70114(2) 0.23368(2) 0.51503(2) 0.03157(9) Uani 1 1 d . . . . .
F22 F 0.7409(7) 0.0017(4) 0.5643(3) 0.059(3) Uani 0.505(6) 1 d D . P B 1
F22A F 0.8061(14) 0.0017(4) 0.5517(3) 0.112(7) Uani 0.495(6) 1 d D . P B 2
F23 F 0.7499(10) 0.0765(5) 0.5994(3) 0.065(4) Uani 0.505(6) 1 d D . P B 1
F23A F 0.7198(10) 0.0446(7) 0.5914(3) 0.085(5) Uani 0.495(6) 1 d D . P B 2
F24 F 0.9188(6) 0.0247(3) 0.53898(17) 0.049(2) Uani 0.505(6) 1 d D . P B 1
F24A F 0.9382(19) 0.1084(10) 0.5582(6) 0.074(8) Uani 0.495(6) 1 d D . P B 2
F25 F 0.9264(18) 0.1112(7) 0.5621(6) 0.065(6) Uani 0.505(6) 1 d D . P B 1
F25A F 0.8606(8) 0.1179(4) 0.6075(2) 0.085(3) Uani 0.495(6) 1 d D . P B 2
F26 F 0.9103(10) 0.0007(5) 0.6209(3) 0.093(2) Uani 0.505(6) 1 d D . P B 1
F26A F 0.9395(9) 0.0663(5) 0.6289(2) 0.095(4) Uani 0.495(6) 1 d D . P B 2
F27 F 1.0287(9) 0.0689(5) 0.6188(3) 0.093(2) Uani 0.505(6) 1 d D . P B 1
F27A F 0.9159(11) -0.0183(5) 0.6068(3) 0.093(2) Uani 0.495(6) 1 d D . P B 2
F28 F 1.0178(9) 0.0098(5) 0.5794(3) 0.093(2) Uani 0.505(6) 1 d D . P B 1
F28A F 1.0517(8) 0.0265(6) 0.5949(3) 0.093(2) Uani 0.495(6) 1 d D . P B 2
F29 F 0.6097(3) 0.53679(15) 0.52602(10) 0.0652(11) Uani 1 1 d . . . . .
F30 F 0.6299(4) 0.52635(17) 0.58260(11) 0.0790(14) Uani 1 1 d . . . . .
F31 F 0.4850(3) 0.50823(17) 0.55546(12) 0.0736(12) Uani 1 1 d . . . . .
F32 F 0.6059(3) 0.41404(14) 0.57884(9) 0.0520(9) Uani 1 1 d . . . . .
F33 F 0.5490(3) 0.41909(14) 0.52350(9) 0.0519(9) Uani 1 1 d . . . . .
F34 F 0.7292(3) 0.44643(14) 0.50204(8) 0.0511(9) Uani 1 1 d . . . . .
F35 F 0.7889(3) 0.46914(13) 0.55567(9) 0.0525(9) Uani 1 1 d . . . . .
F36 F 0.4737(4) 0.3524(2) 0.36550(12) 0.0906(15) Uani 1 1 d . . . . .
F37 F 0.4508(3) 0.27759(19) 0.33311(9) 0.0709(12) Uani 1 1 d . . . . .
F38 F 0.5800(3) 0.33302(18) 0.32615(10) 0.0709(12) Uani 1 1 d . . . . .
F39 F 0.6212(3) 0.22885(16) 0.35946(10) 0.0659(12) Uani 1 1 d . . . . .
F40 F 0.5193(3) 0.25392(17) 0.40015(9) 0.0616(11) Uani 1 1 d . . . . .
F41 F 0.6424(4) 0.35402(15) 0.41008(10) 0.0744(13) Uani 1 1 d . . . . .
F42 F 0.7465(3) 0.3159(2) 0.37389(11) 0.0794(14) Uani 1 1 d . . . . .
O7 O 0.6169(3) 0.15574(15) 0.48245(9) 0.0383(9) Uani 1 1 d . . . . .
O8 O 0.7276(3) 0.14664(16) 0.54688(9) 0.0377(9) Uani 1 1 d . . . . .
O9 O 0.8455(3) 0.25790(15) 0.55335(9) 0.0351(9) Uani 1 1 d . . . . .
O10 O 0.7071(3) 0.33484(15) 0.52326(9) 0.0398(10) Uani 1 1 d . . . . .
O11 O 0.8347(3) 0.19932(16) 0.48119(9) 0.0374(9) Uani 1 1 d . . . . .
O12 O 0.6778(3) 0.27208(16) 0.45665(10) 0.0425(10) Uani 1 1 d . . . . .
N3 N 0.6182(4) 0.24294(19) 0.57518(11) 0.0334(11) Uani 1 1 d . . . . .
N4 N 0.5137(4) 0.27038(19) 0.51452(11) 0.0361(11) Uani 1 1 d . . . . .
C55 C 0.9530(7) 0.0354(4) 0.6007(2) 0.074(2) Uani 1 1 d D . . . .
C56 C 0.8940(10) 0.0531(6) 0.5664(3) 0.049(5) Uani 0.505(6) 1 d D . P B 1
C56A C 0.8881(11) 0.0790(7) 0.5806(4) 0.063(5) Uani 0.495(6) 1 d D . P B 2
C57 C 0.7736(10) 0.0562(5) 0.5678(3) 0.0441(18) Uani 0.505(6) 1 d D . P B 1
C57A C 0.7822(10) 0.0536(5) 0.5647(3) 0.0441(18) Uani 0.495(6) 1 d D . P B 2
C58 C 0.7262(4) 0.0945(2) 0.53778(13) 0.0340(13) Uani 1 1 d D . . . .
C59 C 0.6858(5) 0.0704(2) 0.50675(14) 0.0410(15) Uani 1 1 d . . . . .
H59 H 0.693451 0.030099 0.503360 0.049 Uiso 1 1 calc R U . . .
C60 C 0.6332(5) 0.1028(2) 0.47962(13) 0.0336(13) Uani 1 1 d . . . . .
C61 C 0.5912(5) 0.0726(2) 0.44561(14) 0.0402(15) Uani 1 1 d . . . . .
C62 C 0.5024(7) 0.0347(4) 0.4538(2) 0.085(3) Uani 1 1 d . . . . .
H62A H 0.524565 0.007235 0.472536 0.128 Uiso 1 1 calc R U . . .
H62B H 0.478258 0.013627 0.432391 0.128 Uiso 1 1 calc R U . . .
H62C H 0.446597 0.058489 0.461983 0.128 Uiso 1 1 calc R U . . .
C63 C 0.6711(7) 0.0341(4) 0.4312(2) 0.092(3) Uani 1 1 d . . . . .
H63A H 0.734114 0.056151 0.428587 0.138 Uiso 1 1 calc R U . . .
H63B H 0.645801 0.019108 0.407953 0.138 Uiso 1 1 calc R U . . .
H63C H 0.685396 0.001980 0.447603 0.138 Uiso 1 1 calc R U . . .
C64 C 0.5585(11) 0.1167(3) 0.41868(19) 0.137(6) Uani 1 1 d . . . . .
H64A H 0.505091 0.141004 0.427974 0.205 Uiso 1 1 calc R U . . .
H64B H 0.531374 0.097581 0.396883 0.205 Uiso 1 1 calc R U . . .
H64C H 0.617525 0.140542 0.413424 0.205 Uiso 1 1 calc R U . . .
C65 C 0.5217(6) 0.3106(3) 0.34983(16) 0.0532(18) Uani 1 1 d . . . . .
C66 C 0.5869(5) 0.2741(3) 0.37751(15) 0.0460(16) Uani 1 1 d . . . . .
C67 C 0.6761(5) 0.3034(3) 0.39764(16) 0.0477(16) Uani 1 1 d . . . . .
C68 C 0.7234(5) 0.2671(2) 0.42906(15) 0.0384(14) Uani 1 1 d . . . . .
C69 C 0.8074(5) 0.2337(3) 0.42266(15) 0.0472(16) Uani 1 1 d . . . . .
H69 H 0.831827 0.233536 0.399457 0.057 Uiso 1 1 calc R U . . .
C70 C 0.8587(4) 0.1996(2) 0.44926(14) 0.0343(13) Uani 1 1 d . . . . .
C71 C 0.9507(5) 0.1619(3) 0.44044(14) 0.0408(14) Uani 1 1 d . . . . .
C72 C 0.9599(5) 0.1104(3) 0.46581(15) 0.0505(17) Uani 1 1 d . . . . .
H72A H 0.965066 0.124156 0.490424 0.076 Uiso 1 1 calc R U . . .
H72B H 1.021376 0.088115 0.461187 0.076 Uiso 1 1 calc R U . . .
H72C H 0.899100 0.085860 0.462034 0.076 Uiso 1 1 calc R U . . .
C73 C 1.0450(5) 0.2003(3) 0.44683(18) 0.063(2) Uani 1 1 d . . . . .
H73A H 1.036636 0.235107 0.432269 0.094 Uiso 1 1 calc R U . . .
H73B H 1.106194 0.179336 0.440335 0.094 Uiso 1 1 calc R U . . .
H73C H 1.052744 0.211009 0.472002 0.094 Uiso 1 1 calc R U . . .
C74 C 0.9419(6) 0.1397(3) 0.40197(15) 0.0560(18) Uani 1 1 d . . . . .
H74A H 0.874501 0.121822 0.397061 0.084 Uiso 1 1 calc R U . . .
H74B H 0.995781 0.111234 0.398727 0.084 Uiso 1 1 calc R U . . .
H74C H 0.949619 0.171971 0.385599 0.084 Uiso 1 1 calc R U . . .
C75 C 0.5847(6) 0.5045(3) 0.55316(17) 0.0509(17) Uani 1 1 d . . . . .
C76 C 0.6174(5) 0.4419(2) 0.54764(14) 0.0385(14) Uani 1 1 d . . . . .
C77 C 0.7257(5) 0.4320(2) 0.53688(14) 0.0369(14) Uani 1 1 d . . . . .
C78 C 0.7623(4) 0.3690(2) 0.54181(13) 0.0314(12) Uani 1 1 d . . . . .
C79 C 0.8468(4) 0.3574(2) 0.56437(14) 0.0374(14) Uani 1 1 d . . . . .
H79 H 0.879076 0.388110 0.577404 0.045 Uiso 1 1 calc R U . . .
C80 C 0.8872(4) 0.3008(2) 0.56877(13) 0.0325(12) Uani 1 1 d . . . . .
C81 C 0.9822(5) 0.2890(3) 0.59333(15) 0.0434(15) Uani 1 1 d . . . . .
C82 C 1.0381(5) 0.3430(3) 0.60643(18) 0.063(2) Uani 1 1 d . . . . .
H82A H 1.058480 0.365419 0.586034 0.094 Uiso 1 1 calc R U . . .
H82B H 1.099401 0.332144 0.621313 0.094 Uiso 1 1 calc R U . . .
H82C H 0.992714 0.366152 0.620413 0.094 Uiso 1 1 calc R U . . .
C83 C 1.0554(5) 0.2539(3) 0.5721(2) 0.070(2) Uani 1 1 d . . . . .
H83A H 1.020382 0.219251 0.562852 0.104 Uiso 1 1 calc R U . . .
H83B H 1.115331 0.242864 0.587603 0.104 Uiso 1 1 calc R U . . .
H83C H 1.077629 0.277099 0.552312 0.104 Uiso 1 1 calc R U . . .
C84 C 0.9473(6) 0.2540(4) 0.62472(19) 0.084(3) Uani 1 1 d . . . . .
H84A H 0.899038 0.276841 0.637760 0.126 Uiso 1 1 calc R U . . .
H84B H 1.007008 0.244053 0.640599 0.126 Uiso 1 1 calc R U . . .
H84C H 0.913481 0.218666 0.615902 0.126 Uiso 1 1 calc R U . . .
C85 C 0.1411(5) 0.3366(3) 0.49067(18) 0.061(2) Uani 1 1 d . . . . .
H85 H 0.148581 0.301097 0.478558 0.073 Uiso 1 1 calc R U . . .
C86 C 0.0471(6) 0.3651(5) 0.4880(2) 0.084(3) Uani 1 1 d . . . . .
H86 H -0.009469 0.348597 0.474561 0.101 Uiso 1 1 calc R U . . .
C87 C 0.0361(7) 0.4166(4) 0.5046(2) 0.083(3) Uani 1 1 d . . . . .
H87 H -0.028207 0.435835 0.503036 0.099 Uiso 1 1 calc R U . . .
C88 C 0.1185(7) 0.4403(3) 0.5237(2) 0.074(3) Uani 1 1 d . . . . .
H88 H 0.111512 0.476633 0.534930 0.089 Uiso 1 1 calc R U . . .
C89 C 0.2127(5) 0.4116(3) 0.52679(17) 0.0537(17) Uani 1 1 d . . . . .
H89 H 0.269517 0.428261 0.540052 0.064 Uiso 1 1 calc R U . . .
C90 C 0.2228(4) 0.3592(3) 0.51057(17) 0.0439(15) Uani 1 1 d . . . . .
C91 C 0.3230(4) 0.3278(2) 0.51277(16) 0.0394(14) Uani 1 1 d . . . . .
C92 C 0.3753(4) 0.3128(2) 0.54594(14) 0.0318(12) Uani 1 1 d . . . . .
C93 C 0.3337(4) 0.3227(2) 0.57966(14) 0.0335(13) Uani 1 1 d . . . . .
H93 H 0.267855 0.339880 0.580603 0.040 Uiso 1 1 calc R U . . .
C94 C 0.3874(4) 0.3079(2) 0.61016(14) 0.0306(12) Uani 1 1 d . . . . .
H94 H 0.357428 0.314392 0.632105 0.037 Uiso 1 1 calc R U . . .
C95 C 0.4879(4) 0.2827(2) 0.61076(13) 0.0264(11) Uani 1 1 d . . . . .
C96 C 0.5475(4) 0.2672(2) 0.64268(13) 0.0271(11) Uani 1 1 d . . . . .
C97 C 0.5209(4) 0.2822(2) 0.67938(13) 0.0276(11) Uani 1 1 d . . . . .
C98 C 0.4835(4) 0.3363(2) 0.68762(14) 0.0346(13) Uani 1 1 d . . . . .
H98 H 0.466758 0.363004 0.669076 0.041 Uiso 1 1 calc R U . . .
C99 C 0.4702(5) 0.3516(3) 0.72242(15) 0.0463(16) Uani 1 1 d . . . . .
H99 H 0.445394 0.388852 0.727720 0.056 Uiso 1 1 calc R U . . .
C100 C 0.4932(5) 0.3126(3) 0.74963(14) 0.0473(16) Uani 1 1 d . . . . .
H100 H 0.483227 0.322778 0.773579 0.057 Uiso 1 1 calc R U . . .
C101 C 0.5307(5) 0.2589(2) 0.74160(15) 0.0398(14) Uani 1 1 d . . . . .
H101 H 0.547284 0.232281 0.760202 0.048 Uiso 1 1 calc R U . . .
C102 C 0.5442(4) 0.2436(2) 0.70709(13) 0.0301(12) Uani 1 1 d . . . . .
H102 H 0.569483 0.206330 0.701995 0.036 Uiso 1 1 calc R U . . .
C103 C 0.6378(4) 0.2383(2) 0.63859(13) 0.0317(12) Uani 1 1 d . . . . .
H103 H 0.678601 0.226355 0.659032 0.038 Uiso 1 1 calc R U . . .
C104 C 0.6703(4) 0.2264(2) 0.60512(12) 0.0315(12) Uani 1 1 d . . . . .
H104 H 0.732311 0.205520 0.603369 0.038 Uiso 1 1 calc R U . . .
C105 C 0.5286(4) 0.2700(2) 0.57786(13) 0.0262(11) Uani 1 1 d . . . . .
C106 C 0.4712(4) 0.2848(2) 0.54492(13) 0.0288(12) Uani 1 1 d . . . . .
C107 C 0.4615(5) 0.2838(3) 0.48435(14) 0.0413(14) Uani 1 1 d . . . . .
H107 H 0.490150 0.273384 0.462725 0.050 Uiso 1 1 calc R U . . .
C108 C 0.3682(5) 0.3117(3) 0.48230(15) 0.0424(15) Uani 1 1 d . . . . .
H108 H 0.334953 0.319973 0.459718 0.051 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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 O4 134.01(13) . . ?
O1 Sm1 O5 130.48(12) . . ?
O1 Sm1 N1 141.43(11) . . ?
O1 Sm1 N2 78.88(12) . . ?
O2 Sm1 O1 70.77(12) . . ?
O2 Sm1 O3 88.54(13) . . ?
O2 Sm1 O4 76.13(12) . . ?
O2 Sm1 O5 85.28(12) . . ?
O2 Sm1 O6 109.90(13) . . ?
O2 Sm1 N1 147.45(12) . . ?
O2 Sm1 N2 148.26(12) . . ?
O3 Sm1 O1 77.95(13) . . ?
O3 Sm1 O4 70.07(12) . . ?
O3 Sm1 O5 145.78(12) . . ?
O3 Sm1 N1 94.07(13) . . ?
O3 Sm1 N2 76.01(12) . . ?
O4 Sm1 O5 75.78(12) . . ?
O4 Sm1 N1 74.36(12) . . ?
O4 Sm1 N2 122.04(12) . . ?
O5 Sm1 N1 74.46(12) . . ?
O5 Sm1 N2 122.69(13) . . ?
O6 Sm1 O1 78.20(12) . . ?
O6 Sm1 O3 142.73(11) . . ?
O6 Sm1 O4 144.46(12) . . ?
O6 Sm1 O5 70.07(11) . . ?
O6 Sm1 N1 87.11(12) . . ?
O6 Sm1 N2 71.58(12) . . ?
N1 Sm1 N2 62.62(12) . . ?
C14 O1 Sm1 133.4(3) . . ?
C6 O2 Sm1 139.7(3) . . ?
C24 O3 Sm1 132.5(3) . . ?
C26 O4 Sm1 138.5(4) . . ?
C4 O5 Sm1 132.0(3) . . ?
C16 O6 Sm1 139.4(3) . . ?
C52 N1 Sm1 120.4(3) . . ?
C53 N1 Sm1 121.7(3) . . ?
C53 N1 C52 117.7(4) . . ?
C50 N2 Sm1 121.4(3) . . ?
C50 N2 C51 117.7(4) . . ?
C51 N2 Sm1 120.0(3) . . ?
F1 C1 F2 107.3(8) . . ?
F1 C1 C2 106.6(9) . . ?
F1 C1 C4 110.6(7) . . ?
F2 C1 C2 106.9(7) . . ?
F2 C1 C4 112.0(7) . . ?
C2 C1 C4 113.0(7) . . ?
F1A C1A C2A 107.2(19) . . ?
F1A C1A C4 115.7(19) . . ?
F2A C1A F1A 106.1(18) . . ?
F2A C1A C2A 108.2(17) . . ?
F2A C1A C4 107.4(16) . . ?
C2A C1A C4 112.0(14) . . ?
F3 C2 F4 104.2(9) . . ?
F3 C2 C1 108.9(8) . . ?
F3 C2 C3 107.7(8) . . ?
F4 C2 C1 109.8(8) . . ?
F4 C2 C3 112.8(9) . . ?
C1 C2 C3 112.9(9) . . ?
F3A C2A F4A 106(2) . . ?
F3A C2A C1A 104.4(19) . . ?
F3A C2A C3A 104.0(18) . . ?
F4A C2A C1A 114.8(17) . . ?
F4A C2A C3A 105.6(16) . . ?
C1A C2A C3A 120.2(16) . . ?
F5 C3 C2 106.5(8) . . ?
F6 C3 F5 101.9(11) . . ?
F6 C3 C2 107.9(9) . . ?
F7 C3 F5 114.0(11) . . ?
F7 C3 F6 107.0(10) . . ?
F7 C3 C2 118.1(10) . . ?
F5A C3A C2A 100.1(16) . . ?
F6A C3A F5A 106(2) . . ?
F6A C3A C2A 108.2(19) . . ?
F7A C3A F5A 121(2) . . ?
F7A C3A F6A 109(2) . . ?
F7A C3A C2A 111.4(19) . . ?
O5 C4 C1 111.9(5) . . ?
O5 C4 C1A 119.9(10) . . ?
O5 C4 C5 129.0(5) . . ?
C5 C4 C1 119.1(6) . . ?
C5 C4 C1A 111.0(10) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C16 121.6(5) . . ?
C16 C5 H5 119.2 . . ?
O2 C6 C15 122.4(5) . . ?
O2 C6 C17 117.2(5) . . ?
C15 C6 C17 120.4(5) . . ?
C9 C7 C8 109.1(5) . . ?
C9 C7 C10 110.8(6) . . ?
C9 C7 C16 108.4(5) . . ?
C10 C7 C8 108.4(6) . . ?
C16 C7 C8 106.3(5) . . ?
C16 C7 C10 113.6(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F8 C11 C12 110.2(5) . . ?
F9 C11 F8 107.7(6) . . ?
F9 C11 C12 111.7(6) . . ?
F10 C11 F8 107.2(6) . . ?
F10 C11 F9 108.1(6) . . ?
F10 C11 C12 111.7(7) . . ?
F11 C12 F12 107.1(5) . . ?
F11 C12 C11 108.3(6) . . ?
F11 C12 C13 109.5(5) . . ?
F12 C12 C11 107.0(5) . . ?
F12 C12 C13 107.1(5) . . ?
C11 C12 C13 117.3(5) . . ?
F13 C13 F14 106.9(5) . . ?
F13 C13 C12 107.3(5) . . ?
F13 C13 C14 112.0(5) . . ?
F14 C13 C12 106.6(4) . . ?
F14 C13 C14 109.6(4) . . ?
C12 C13 C14 114.0(5) . . ?
O1 C14 C13 114.1(4) . . ?
O1 C14 C15 129.0(5) . . ?
C15 C14 C13 116.9(5) . . ?
C6 C15 H15 119.0 . . ?
C14 C15 C6 122.0(5) . . ?
C14 C15 H15 119.0 . . ?
O6 C16 C5 122.3(5) . . ?
O6 C16 C7 116.2(5) . . ?
C5 C16 C7 121.4(5) . . ?
C6 C17 C19 107.7(5) . . ?
C6 C17 C20 109.0(5) . . ?
C18 C17 C6 110.0(5) . . ?
C18 C17 C19 109.6(6) . . ?
C18 C17 C20 110.5(6) . . ?
C20 C17 C19 110.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F15 C21 F17 106.1(7) . . ?
F15 C21 C22 110.9(6) . . ?
F16 C21 F15 109.4(7) . . ?
F16 C21 F17 108.5(6) . . ?
F16 C21 C22 110.8(7) . . ?
F17 C21 C22 111.1(6) . . ?
F18 C22 F19 108.8(6) . . ?
F18 C22 C21 105.9(6) . . ?
F18 C22 C23 110.2(6) . . ?
F19 C22 C21 105.4(7) . . ?
F19 C22 C23 108.6(5) . . ?
C23 C22 C21 117.5(6) . . ?
F20 C23 C22 107.1(5) . . ?
F20 C23 C24 112.0(5) . . ?
F21 C23 F20 105.7(5) . . ?
F21 C23 C22 108.4(5) . . ?
F21 C23 C24 109.7(5) . . ?
C22 C23 C24 113.5(5) . . ?
O3 C24 C23 112.8(5) . . ?
O3 C24 C25 128.4(6) . . ?
C25 C24 C23 118.8(5) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(6) . . ?
C26 C25 H25 118.9 . . ?
O4 C26 C25 121.6(5) . . ?
O4 C26 C27 117.9(5) . . ?
C25 C26 C27 120.3(5) . . ?
C28 C27 C26 109.3(5) . . ?
C29 C27 C26 103.3(5) . . ?
C29 C27 C28 109.1(7) . . ?
C30 C27 C26 113.5(6) . . ?
C30 C27 C28 109.0(7) . . ?
C30 C27 C29 112.4(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C36 120.0(6) . . ?
C36 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.1(6) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 119.0(5) . . ?
C31 C36 C37 118.8(5) . . ?
C35 C36 C37 122.1(5) . . ?
C38 C37 C36 123.7(4) . . ?
C54 C37 C36 119.5(5) . . ?
C54 C37 C38 116.8(5) . . ?
C37 C38 C39 123.5(5) . . ?
C52 C38 C37 118.6(4) . . ?
C52 C38 C39 117.9(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(5) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(4) . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 123.6(4) . . ?
C51 C41 C40 118.8(4) . . ?
C51 C41 C42 117.6(4) . . ?
C41 C42 C43 122.4(5) . . ?
C49 C42 C41 117.6(4) . . ?
C49 C42 C43 119.9(5) . . ?
C44 C43 C42 120.8(5) . . ?
C48 C43 C42 120.2(5) . . ?
C48 C43 C44 118.9(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.4(5) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C42 C49 H49 119.7 . . ?
C42 C49 C50 120.5(5) . . ?
C50 C49 H49 119.7 . . ?
N2 C50 C49 123.2(5) . . ?
N2 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N2 C51 C41 123.0(4) . . ?
N2 C51 C52 117.7(4) . . ?
C41 C51 C52 119.3(4) . . ?
N1 C52 C38 122.4(4) . . ?
N1 C52 C51 117.2(4) . . ?
C38 C52 C51 120.5(4) . . ?
N1 C53 H53 118.2 . . ?
N1 C53 C54 123.7(5) . . ?
C54 C53 H53 118.2 . . ?
C37 C54 C53 120.8(5) . . ?
C37 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
O7 Sm2 N3 107.82(14) . . ?
O7 Sm2 N4 81.00(14) . . ?
O8 Sm2 O7 70.36(12) . . ?
O8 Sm2 O9 78.98(13) . . ?
O8 Sm2 O10 141.10(11) . . ?
O8 Sm2 O12 142.83(12) . . ?
O8 Sm2 N3 71.43(13) . . ?
O8 Sm2 N4 113.07(14) . . ?
O9 Sm2 O7 143.87(12) . . ?
O9 Sm2 O10 70.52(12) . . ?
O9 Sm2 O12 121.71(14) . . ?
O9 Sm2 N3 78.88(13) . . ?
O9 Sm2 N4 129.88(13) . . ?
O10 Sm2 O7 145.12(12) . . ?
O10 Sm2 O12 75.54(12) . . ?
O10 Sm2 N3 79.32(14) . . ?
O10 Sm2 N4 72.42(14) . . ?
O11 Sm2 O7 78.48(14) . . ?
O11 Sm2 O8 84.07(13) . . ?
O11 Sm2 O9 79.81(12) . . ?
O11 Sm2 O10 112.69(14) . . ?
O11 Sm2 O12 71.49(13) . . ?
O11 Sm2 N3 150.08(12) . . ?
O11 Sm2 N4 146.76(12) . . ?
O12 Sm2 O7 77.47(13) . . ?
O12 Sm2 N3 138.19(14) . . ?
O12 Sm2 N4 78.73(14) . . ?
N3 Sm2 N4 61.96(13) . . ?
C60 O7 Sm2 134.9(4) . . ?
C58 O8 Sm2 133.3(3) . . ?
C80 O9 Sm2 140.6(3) . . ?
C78 O10 Sm2 135.5(3) . . ?
C70 O11 Sm2 138.5(3) . . ?
C68 O12 Sm2 134.7(3) . . ?
C104 N3 Sm2 119.9(4) . . ?
C104 N3 C105 118.1(4) . . ?
C105 N3 Sm2 121.6(3) . . ?
C106 N4 Sm2 121.0(3) . . ?
C107 N4 Sm2 121.2(4) . . ?
C107 N4 C106 117.0(5) . . ?
F26 C55 F27 112.8(10) . . ?
F26 C55 F28 113.3(10) . . ?
F26 C55 C56 117.7(11) . . ?
F26A C55 F27A 107.3(10) . . ?
F26A C55 F28A 113.7(10) . . ?
F26A C55 C56A 86.5(9) . . ?
F27 C55 C56 124.6(9) . . ?
F27A C55 C56A 120.6(11) . . ?
F28 C55 F27 94.9(9) . . ?
F28 C55 C56 85.1(9) . . ?
F28A C55 F27A 104.0(10) . . ?
F28A C55 C56A 122.8(10) . . ?
F24 C56 F25 107.6(14) . . ?
F24 C56 C55 113.9(9) . . ?
F24 C56 C57 110.7(10) . . ?
F25 C56 C55 102.3(12) . . ?
F25 C56 C57 105.3(13) . . ?
C55 C56 C57 115.8(10) . . ?
F24A C56A F25A 106.9(16) . . ?
F24A C56A C55 113.2(14) . . ?
F24A C56A C57A 114.6(14) . . ?
F25A C56A C55 103.2(11) . . ?
F25A C56A C57A 104.5(11) . . ?
C55 C56A C57A 113.1(11) . . ?
F22 C57 C56 105.4(10) . . ?
F22 C57 C58 111.2(9) . . ?
F23 C57 F22 109.5(11) . . ?
F23 C57 C56 109.6(11) . . ?
F23 C57 C58 110.3(9) . . ?
C58 C57 C56 110.8(9) . . ?
F22A C57A F23A 107.4(13) . . ?
F22A C57A C56A 104.7(12) . . ?
F22A C57A C58 115.0(10) . . ?
F23A C57A C56A 109.3(12) . . ?
F23A C57A C58 107.6(10) . . ?
C58 C57A C56A 112.7(9) . . ?
O8 C58 C57 111.0(6) . . ?
O8 C58 C57A 114.6(7) . . ?
O8 C58 C59 128.5(5) . . ?
C59 C58 C57 120.4(7) . . ?
C59 C58 C57A 116.8(7) . . ?
C58 C59 H59 118.6 . . ?
C58 C59 C60 122.8(5) . . ?
C60 C59 H59 118.6 . . ?
O7 C60 C59 122.6(5) . . ?
O7 C60 C61 117.9(5) . . ?
C59 C60 C61 119.5(5) . . ?
C62 C61 C60 109.6(5) . . ?
C63 C61 C60 110.9(5) . . ?
C63 C61 C62 106.8(6) . . ?
C64 C61 C60 109.1(5) . . ?
C64 C61 C62 110.7(7) . . ?
C64 C61 C63 109.8(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F36 C65 F37 107.5(6) . . ?
F36 C65 F38 109.0(6) . . ?
F36 C65 C66 110.9(5) . . ?
F37 C65 C66 109.7(5) . . ?
F38 C65 F37 108.8(5) . . ?
F38 C65 C66 110.8(6) . . ?
F39 C66 F40 107.6(5) . . ?
F39 C66 C65 105.8(5) . . ?
F39 C66 C67 109.5(6) . . ?
F40 C66 C65 105.1(5) . . ?
F40 C66 C67 110.7(5) . . ?
C67 C66 C65 117.5(5) . . ?
F41 C67 F42 107.0(5) . . ?
F41 C67 C66 108.0(5) . . ?
F41 C67 C68 109.3(5) . . ?
F42 C67 C66 107.4(5) . . ?
F42 C67 C68 111.6(5) . . ?
C66 C67 C68 113.4(5) . . ?
O12 C68 C67 113.8(5) . . ?
O12 C68 C69 129.1(5) . . ?
C69 C68 C67 117.1(5) . . ?
C68 C69 H69 118.7 . . ?
C68 C69 C70 122.6(5) . . ?
C70 C69 H69 118.7 . . ?
O11 C70 C69 123.0(5) . . ?
O11 C70 C71 116.6(5) . . ?
C69 C70 C71 120.4(5) . . ?
C72 C71 C70 109.8(5) . . ?
C72 C71 C74 108.9(5) . . ?
C73 C71 C70 105.5(5) . . ?
C73 C71 C72 109.1(5) . . ?
C73 C71 C74 110.9(5) . . ?
C74 C71 C70 112.4(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F29 C75 C76 110.3(5) . . ?
F30 C75 F29 108.1(6) . . ?
F30 C75 C76 111.4(5) . . ?
F31 C75 F29 107.9(5) . . ?
F31 C75 F30 108.0(6) . . ?
F31 C75 C76 111.0(6) . . ?
F32 C76 C75 106.6(5) . . ?
F32 C76 C77 108.5(5) . . ?
F33 C76 F32 107.1(5) . . ?
F33 C76 C75 106.6(5) . . ?
F33 C76 C77 110.6(5) . . ?
C77 C76 C75 117.0(5) . . ?
F34 C77 F35 106.8(4) . . ?
F34 C77 C76 108.2(5) . . ?
F34 C77 C78 108.7(4) . . ?
F35 C77 C76 108.1(4) . . ?
F35 C77 C78 111.4(4) . . ?
C76 C77 C78 113.5(5) . . ?
O10 C78 C77 111.7(4) . . ?
O10 C78 C79 129.1(5) . . ?
C79 C78 C77 119.3(5) . . ?
C78 C79 H79 119.0 . . ?
C78 C79 C80 122.0(5) . . ?
C80 C79 H79 119.0 . . ?
O9 C80 C79 122.1(5) . . ?
O9 C80 C81 116.6(5) . . ?
C79 C80 C81 121.2(5) . . ?
C80 C81 C84 107.1(5) . . ?
C82 C81 C80 113.9(5) . . ?
C82 C81 C83 107.9(6) . . ?
C82 C81 C84 110.4(6) . . ?
C83 C81 C80 107.0(5) . . ?
C83 C81 C84 110.5(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 H85 119.7 . . ?
C90 C85 H85 119.7 . . ?
C90 C85 C86 120.6(8) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(8) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 120.3 . . ?
C86 C87 C88 119.5(8) . . ?
C88 C87 H87 120.3 . . ?
C87 C88 H88 119.7 . . ?
C87 C88 C89 120.5(8) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.1 . . ?
C90 C89 C88 119.7(7) . . ?
C90 C89 H89 120.1 . . ?
C85 C90 C89 119.4(6) . . ?
C85 C90 C91 119.5(6) . . ?
C89 C90 C91 121.1(6) . . ?
C92 C91 C90 122.3(6) . . ?
C108 C91 C90 120.4(5) . . ?
C108 C91 C92 117.2(5) . . ?
C91 C92 C93 123.3(5) . . ?
C106 C92 C91 117.6(5) . . ?
C106 C92 C93 119.1(5) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.4(5) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 118.6 . . ?
C93 C94 C95 122.8(5) . . ?
C95 C94 H94 118.6 . . ?
C94 C95 C96 124.1(5) . . ?
C105 C95 C94 117.8(4) . . ?
C105 C95 C96 118.0(5) . . ?
C95 C96 C97 125.0(5) . . ?
C103 C96 C95 116.8(5) . . ?
C103 C96 C97 118.1(4) . . ?
C98 C97 C96 121.7(5) . . ?
C98 C97 C102 118.5(5) . . ?
C102 C97 C96 119.5(5) . . ?
C97 C98 H98 119.6 . . ?
C99 C98 C97 120.8(5) . . ?
C99 C98 H98 119.6 . . ?
C98 C99 H99 120.0 . . ?
C98 C99 C100 120.0(5) . . ?
C100 C99 H99 120.0 . . ?
C99 C100 H100 120.3 . . ?
C101 C100 C99 119.4(5) . . ?
C101 C100 H100 120.3 . . ?
C100 C101 H101 119.6 . . ?
C102 C101 C100 120.8(5) . . ?
C102 C101 H101 119.6 . . ?
C97 C102 H102 119.7 . . ?
C101 C102 C97 120.5(5) . . ?
C101 C102 H102 119.7 . . ?
C96 C103 H103 119.5 . . ?
C96 C103 C104 121.0(5) . . ?
C104 C103 H103 119.5 . . ?
N3 C104 C103 122.9(5) . . ?
N3 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
N3 C105 C95 123.1(4) . . ?
N3 C105 C106 116.9(5) . . ?
C95 C105 C106 120.0(5) . . ?
N4 C106 C92 123.4(5) . . ?
N4 C106 C105 116.9(5) . . ?
C92 C106 C105 119.7(5) . . ?
N4 C107 H107 117.9 . . ?
N4 C107 C108 124.3(6) . . ?
C108 C107 H107 117.9 . . ?
C91 C108 C107 120.4(5) . . ?
C91 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
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 2.372(4) . ?
Sm1 O2 2.354(3) . ?
Sm1 O3 2.362(4) . ?
Sm1 O4 2.381(3) . ?
Sm1 O5 2.384(3) . ?
Sm1 O6 2.362(3) . ?
Sm1 N1 2.599(4) . ?
Sm1 N2 2.604(4) . ?
F1 C1 1.345(10) . ?
F1A C1A 1.335(17) . ?
F2 C1 1.345(8) . ?
F2A C1A 1.320(17) . ?
F3 C2 1.361(10) . ?
F3A C2A 1.351(17) . ?
F4 C2 1.409(12) . ?
F4A C2A 1.382(19) . ?
F5 C3 1.349(12) . ?
F5A C3A 1.37(2) . ?
F6 C3 1.326(12) . ?
F6A C3A 1.316(19) . ?
F7 C3 1.260(13) . ?
F7A C3A 1.24(2) . ?
F8 C11 1.321(8) . ?
F9 C11 1.310(8) . ?
F10 C11 1.305(9) . ?
F11 C12 1.332(7) . ?
F12 C12 1.360(7) . ?
F13 C13 1.347(6) . ?
F14 C13 1.354(6) . ?
F15 C21 1.324(8) . ?
F16 C21 1.324(9) . ?
F17 C21 1.332(9) . ?
F18 C22 1.329(8) . ?
F19 C22 1.361(8) . ?
F20 C23 1.356(6) . ?
F21 C23 1.342(6) . ?
O1 C14 1.257(6) . ?
O2 C6 1.252(6) . ?
O3 C24 1.261(6) . ?
O4 C26 1.235(6) . ?
O5 C4 1.245(6) . ?
O6 C16 1.254(6) . ?
N1 C52 1.371(6) . ?
N1 C53 1.310(6) . ?
N2 C50 1.322(6) . ?
N2 C51 1.356(6) . ?
C1 C2 1.517(10) . ?
C1 C4 1.563(9) . ?
C1A C2A 1.497(16) . ?
C1A C4 1.562(16) . ?
C2 C3 1.537(11) . ?
C2A C3A 1.545(17) . ?
C4 C5 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C16 1.408(7) . ?
C6 C15 1.415(8) . ?
C6 C17 1.532(7) . ?
C7 C8 1.534(8) . ?
C7 C9 1.524(9) . ?
C7 C10 1.531(9) . ?
C7 C16 1.526(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(8) . ?
C12 C13 1.544(8) . ?
C13 C14 1.545(8) . ?
C14 C15 1.380(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.511(9) . ?
C17 C19 1.536(10) . ?
C17 C20 1.534(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.547(10) . ?
C22 C23 1.501(9) . ?
C23 C24 1.529(8) . ?
C24 C25 1.384(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.414(8) . ?
C26 C27 1.546(8) . ?
C27 C28 1.532(10) . ?
C27 C29 1.531(10) . ?
C27 C30 1.481(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.374(8) . ?
C31 C36 1.392(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.360(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.394(7) . ?
C36 C37 1.485(7) . ?
C37 C38 1.420(7) . ?
C37 C54 1.382(7) . ?
C38 C39 1.444(6) . ?
C38 C52 1.405(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.339(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(7) . ?
C41 C42 1.429(7) . ?
C41 C51 1.407(6) . ?
C42 C43 1.494(6) . ?
C42 C49 1.368(7) . ?
C43 C44 1.385(8) . ?
C43 C48 1.378(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.368(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.391(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.444(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(7) . ?
C54 H54 0.9500 . ?
Sm2 O7 2.413(4) . ?
Sm2 O8 2.366(4) . ?
Sm2 O9 2.369(4) . ?
Sm2 O10 2.371(4) . ?
Sm2 O11 2.365(4) . ?
Sm2 O12 2.376(4) . ?
Sm2 N3 2.584(4) . ?
Sm2 N4 2.592(5) . ?
F22 C57 1.339(13) . ?
F22A C57A 1.346(14) . ?
F23 C57 1.334(13) . ?
F23A C57A 1.350(13) . ?
F24 C56 1.285(14) . ?
F24A C56A 1.294(18) . ?
F25 C56 1.427(17) . ?
F25A C56A 1.422(18) . ?
F26 C55 1.262(12) . ?
F26A C55 1.303(11) . ?
F27 C55 1.400(12) . ?
F27A C55 1.364(13) . ?
F28 C55 1.343(12) . ?
F28A C55 1.337(12) . ?
F29 C75 1.327(7) . ?
F30 C75 1.325(7) . ?
F31 C75 1.313(8) . ?
F32 C76 1.359(6) . ?
F33 C76 1.343(6) . ?
F34 C77 1.360(6) . ?
F35 C77 1.361(6) . ?
F36 C65 1.316(8) . ?
F37 C65 1.330(8) . ?
F38 C65 1.317(8) . ?
F39 C66 1.344(7) . ?
F40 C66 1.351(7) . ?
F41 C67 1.351(7) . ?
F42 C67 1.355(7) . ?
O7 C60 1.253(6) . ?
O8 C58 1.260(6) . ?
O9 C80 1.260(6) . ?
O10 C78 1.254(6) . ?
O11 C70 1.263(6) . ?
O12 C68 1.237(7) . ?
N3 C104 1.337(6) . ?
N3 C105 1.338(7) . ?
N4 C106 1.347(6) . ?
N4 C107 1.325(6) . ?
C55 C56 1.520(13) . ?
C55 C56A 1.496(14) . ?
C56 C57 1.579(15) . ?
C56A C57A 1.586(16) . ?
C57 C58 1.539(11) . ?
C57A C58 1.540(12) . ?
C58 C59 1.372(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.413(7) . ?
C60 C61 1.532(7) . ?
C61 C62 1.504(9) . ?
C61 C63 1.502(10) . ?
C61 C64 1.486(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.556(8) . ?
C66 C67 1.511(9) . ?
C67 C68 1.549(7) . ?
C68 C69 1.379(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.412(7) . ?
C70 C71 1.540(8) . ?
C71 C72 1.533(8) . ?
C71 C73 1.526(9) . ?
C71 C74 1.536(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.534(8) . ?
C76 C77 1.514(9) . ?
C77 C78 1.547(7) . ?
C78 C79 1.376(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.422(8) . ?
C80 C81 1.525(7) . ?
C81 C82 1.517(9) . ?
C81 C83 1.522(9) . ?
C81 C84 1.529(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.393(10) . ?
C85 C90 1.370(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.362(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.372(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.399(10) . ?
C89 H89 0.9500 . ?
C89 C90 1.373(9) . ?
C90 C91 1.495(8) . ?
C91 C92 1.429(7) . ?
C91 C108 1.377(8) . ?
C92 C93 1.433(7) . ?
C92 C106 1.415(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.353(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.436(7) . ?
C95 C96 1.437(7) . ?
C95 C105 1.411(7) . ?
C96 C97 1.489(7) . ?
C96 C103 1.374(7) . ?
C97 C98 1.390(7) . ?
C97 C102 1.396(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.381(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.381(8) . ?
C101 H101 0.9500 . ?
C101 C102 1.371(7) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.385(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.450(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.378(8) . ?
C108 H108 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C14 C13 -165.9(3) . . . . ?
Sm1 O1 C14 C15 16.0(8) . . . . ?
Sm1 O2 C6 C15 -10.5(9) . . . . ?
Sm1 O2 C6 C17 169.6(4) . . . . ?
Sm1 O3 C24 C23 163.0(4) . . . . ?
Sm1 O3 C24 C25 -18.9(9) . . . . ?
Sm1 O4 C26 C25 17.4(9) . . . . ?
Sm1 O4 C26 C27 -167.4(4) . . . . ?
Sm1 O5 C4 C1 -155.4(4) . . . . ?
Sm1 O5 C4 C1A -160.5(10) . . . . ?
Sm1 O5 C4 C5 25.1(9) . . . . ?
Sm1 O6 C16 C5 -8.7(8) . . . . ?
Sm1 O6 C16 C7 169.6(4) . . . . ?
Sm1 N1 C52 C38 175.6(3) . . . . ?
Sm1 N1 C52 C51 -6.1(6) . . . . ?
Sm1 N1 C53 C54 -178.1(4) . . . . ?
Sm1 N2 C50 C49 164.3(4) . . . . ?
Sm1 N2 C51 C41 -165.8(3) . . . . ?
Sm1 N2 C51 C52 15.2(5) . . . . ?
F1 C1 C2 F3 59.0(11) . . . . ?
F1 C1 C2 F4 172.6(8) . . . . ?
F1 C1 C2 C3 -60.6(11) . . . . ?
F1 C1 C4 O5 156.8(8) . . . . ?
F1 C1 C4 C5 -23.7(10) . . . . ?
F1A C1A C2A F3A 65(2) . . . . ?
F1A C1A C2A F4A -179(2) . . . . ?
F1A C1A C2A C3A -51(3) . . . . ?
F1A C1A C4 O5 178.2(18) . . . . ?
F1A C1A C4 C5 -6(2) . . . . ?
F2 C1 C2 F3 173.6(9) . . . . ?
F2 C1 C2 F4 -72.9(9) . . . . ?
F2 C1 C2 C3 54.0(11) . . . . ?
F2 C1 C4 O5 37.0(8) . . . . ?
F2 C1 C4 C5 -143.4(7) . . . . ?
F2A C1A C2A F3A 179(2) . . . . ?
F2A C1A C2A F4A -65(2) . . . . ?
F2A C1A C2A C3A 63(2) . . . . ?
F2A C1A C4 O5 59.9(18) . . . . ?
F2A C1A C4 C5 -124.7(15) . . . . ?
F3 C2 C3 F5 48.5(14) . . . . ?
F3 C2 C3 F6 157.3(10) . . . . ?
F3 C2 C3 F7 -81.3(13) . . . . ?
F3A C2A C3A F5A 75(3) . . . . ?
F3A C2A C3A F6A -174(3) . . . . ?
F3A C2A C3A F7A -54(3) . . . . ?
F4 C2 C3 F5 -66.0(13) . . . . ?
F4 C2 C3 F6 42.8(12) . . . . ?
F4 C2 C3 F7 164.2(11) . . . . ?
F4A C2A C3A F5A -37(2) . . . . ?
F4A C2A C3A F6A 74(3) . . . . ?
F4A C2A C3A F7A -166(2) . . . . ?
F8 C11 C12 F11 -57.9(8) . . . . ?
F8 C11 C12 F12 57.3(8) . . . . ?
F8 C11 C12 C13 177.5(6) . . . . ?
F9 C11 C12 F11 61.8(8) . . . . ?
F9 C11 C12 F12 177.0(6) . . . . ?
F9 C11 C12 C13 -62.8(9) . . . . ?
F10 C11 C12 F11 -176.9(5) . . . . ?
F10 C11 C12 F12 -61.8(7) . . . . ?
F10 C11 C12 C13 58.5(8) . . . . ?
F11 C12 C13 F13 174.8(5) . . . . ?
F11 C12 C13 F14 -70.9(6) . . . . ?
F11 C12 C13 C14 50.2(6) . . . . ?
F12 C12 C13 F13 59.0(6) . . . . ?
F12 C12 C13 F14 173.3(5) . . . . ?
F12 C12 C13 C14 -65.6(6) . . . . ?
F13 C13 C14 O1 153.3(4) . . . . ?
F13 C13 C14 C15 -28.4(6) . . . . ?
F14 C13 C14 O1 34.8(6) . . . . ?
F14 C13 C14 C15 -146.9(5) . . . . ?
F15 C21 C22 F18 -49.5(9) . . . . ?
F15 C21 C22 F19 65.7(8) . . . . ?
F15 C21 C22 C23 -173.1(7) . . . . ?
F16 C21 C22 F18 72.2(8) . . . . ?
F16 C21 C22 F19 -172.6(6) . . . . ?
F16 C21 C22 C23 -51.5(9) . . . . ?
F17 C21 C22 F18 -167.2(6) . . . . ?
F17 C21 C22 F19 -51.9(8) . . . . ?
F17 C21 C22 C23 69.2(9) . . . . ?
F18 C22 C23 F20 -164.0(5) . . . . ?
F18 C22 C23 F21 -50.4(7) . . . . ?
F18 C22 C23 C24 71.7(7) . . . . ?
F19 C22 C23 F20 76.8(6) . . . . ?
F19 C22 C23 F21 -169.5(5) . . . . ?
F19 C22 C23 C24 -47.4(7) . . . . ?
F20 C23 C24 O3 176.8(5) . . . . ?
F20 C23 C24 C25 -1.4(8) . . . . ?
F21 C23 C24 O3 59.8(6) . . . . ?
F21 C23 C24 C25 -118.5(6) . . . . ?
O1 C14 C15 C6 -1.1(9) . . . . ?
O2 C6 C15 C14 -2.3(9) . . . . ?
O2 C6 C17 C18 2.8(8) . . . . ?
O2 C6 C17 C19 -116.7(6) . . . . ?
O2 C6 C17 C20 124.1(6) . . . . ?
O3 C24 C25 C26 -4.5(10) . . . . ?
O4 C26 C27 C28 29.3(8) . . . . ?
O4 C26 C27 C29 -86.8(7) . . . . ?
O4 C26 C27 C30 151.2(7) . . . . ?
O5 C4 C5 C16 -2.4(10) . . . . ?
N1 C53 C54 C37 1.4(8) . . . . ?
N2 C51 C52 N1 -6.0(6) . . . . ?
N2 C51 C52 C38 172.4(4) . . . . ?
C1 C2 C3 F5 168.7(11) . . . . ?
C1 C2 C3 F6 -82.4(12) . . . . ?
C1 C2 C3 F7 39.0(14) . . . . ?
C1 C4 C5 C16 178.2(6) . . . . ?
C1A C2A C3A F5A -169(2) . . . . ?
C1A C2A C3A F6A -58(3) . . . . ?
C1A C2A C3A F7A 62(3) . . . . ?
C1A C4 C5 C16 -177.2(10) . . . . ?
C2 C1 C4 O5 -83.8(8) . . . . ?
C2 C1 C4 C5 95.7(8) . . . . ?
C2A C1A C4 O5 -58.6(18) . . . . ?
C2A C1A C4 C5 116.7(15) . . . . ?
C4 C1 C2 F3 -62.7(11) . . . . ?
C4 C1 C2 F4 50.9(9) . . . . ?
C4 C1 C2 C3 177.7(8) . . . . ?
C4 C1A C2A F3A -63(2) . . . . ?
C4 C1A C2A F4A 53(2) . . . . ?
C4 C1A C2A C3A -178.7(18) . . . . ?
C4 C5 C16 O6 -6.6(9) . . . . ?
C4 C5 C16 C7 175.2(5) . . . . ?
C8 C7 C16 O6 -66.7(7) . . . . ?
C8 C7 C16 C5 111.6(6) . . . . ?
C9 C7 C16 O6 50.5(7) . . . . ?
C9 C7 C16 C5 -131.2(6) . . . . ?
C10 C7 C16 O6 174.2(6) . . . . ?
C10 C7 C16 C5 -7.5(9) . . . . ?
C11 C12 C13 F13 -61.2(7) . . . . ?
C11 C12 C13 F14 53.1(7) . . . . ?
C11 C12 C13 C14 174.2(5) . . . . ?
C12 C13 C14 O1 -84.6(6) . . . . ?
C12 C13 C14 C15 93.7(6) . . . . ?
C13 C14 C15 C6 -179.1(5) . . . . ?
C15 C6 C17 C18 -177.1(6) . . . . ?
C15 C6 C17 C19 63.5(7) . . . . ?
C15 C6 C17 C20 -55.8(8) . . . . ?
C17 C6 C15 C14 177.6(5) . . . . ?
C21 C22 C23 F20 -42.6(8) . . . . ?
C21 C22 C23 F21 71.1(8) . . . . ?
C21 C22 C23 C24 -166.8(6) . . . . ?
C22 C23 C24 O3 -61.6(7) . . . . ?
C22 C23 C24 C25 120.1(6) . . . . ?
C23 C24 C25 C26 173.5(5) . . . . ?
C24 C25 C26 O4 5.9(9) . . . . ?
C24 C25 C26 C27 -169.1(6) . . . . ?
C25 C26 C27 C28 -155.5(7) . . . . ?
C25 C26 C27 C29 88.4(8) . . . . ?
C25 C26 C27 C30 -33.6(10) . . . . ?
C31 C32 C33 C34 -0.4(10) . . . . ?
C31 C36 C37 C38 129.3(6) . . . . ?
C31 C36 C37 C54 -49.7(7) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
C32 C31 C36 C37 178.0(5) . . . . ?
C32 C33 C34 C35 0.5(10) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
C34 C35 C36 C37 -177.8(5) . . . . ?
C35 C36 C37 C38 -53.1(7) . . . . ?
C35 C36 C37 C54 127.9(6) . . . . ?
C36 C31 C32 C33 0.0(10) . . . . ?
C36 C37 C38 C39 -3.1(8) . . . . ?
C36 C37 C38 C52 177.4(5) . . . . ?
C36 C37 C54 C53 -179.6(5) . . . . ?
C37 C38 C39 C40 178.9(5) . . . . ?
C37 C38 C52 N1 3.6(7) . . . . ?
C37 C38 C52 C51 -174.7(4) . . . . ?
C38 C37 C54 C53 1.3(8) . . . . ?
C38 C39 C40 C41 -1.8(8) . . . . ?
C39 C38 C52 N1 -176.0(4) . . . . ?
C39 C38 C52 C51 5.7(7) . . . . ?
C39 C40 C41 C42 -176.4(5) . . . . ?
C39 C40 C41 C51 0.9(8) . . . . ?
C40 C41 C42 C43 -11.6(8) . . . . ?
C40 C41 C42 C49 171.4(5) . . . . ?
C40 C41 C51 N2 -175.7(4) . . . . ?
C40 C41 C51 C52 3.2(7) . . . . ?
C41 C42 C43 C44 -47.6(7) . . . . ?
C41 C42 C43 C48 136.3(5) . . . . ?
C41 C42 C49 C50 4.9(7) . . . . ?
C41 C51 C52 N1 175.0(4) . . . . ?
C41 C51 C52 C38 -6.6(7) . . . . ?
C42 C41 C51 N2 1.8(7) . . . . ?
C42 C41 C51 C52 -179.3(4) . . . . ?
C42 C43 C44 C45 -175.9(6) . . . . ?
C42 C43 C48 C47 176.4(5) . . . . ?
C42 C49 C50 N2 0.8(8) . . . . ?
C43 C42 C49 C50 -172.2(5) . . . . ?
C43 C44 C45 C46 -0.6(10) . . . . ?
C44 C43 C48 C47 0.1(8) . . . . ?
C44 C45 C46 C47 0.5(11) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C46 C47 C48 C43 -0.2(9) . . . . ?
C48 C43 C44 C45 0.3(9) . . . . ?
C49 C42 C43 C44 129.4(6) . . . . ?
C49 C42 C43 C48 -46.8(7) . . . . ?
C50 N2 C51 C41 3.8(7) . . . . ?
C50 N2 C51 C52 -175.2(4) . . . . ?
C51 N2 C50 C49 -5.2(7) . . . . ?
C51 C41 C42 C43 171.0(4) . . . . ?
C51 C41 C42 C49 -6.0(7) . . . . ?
C52 N1 C53 C54 -1.5(7) . . . . ?
C52 C38 C39 C40 -1.6(8) . . . . ?
C53 N1 C52 C38 -1.0(7) . . . . ?
C53 N1 C52 C51 177.4(4) . . . . ?
C54 C37 C38 C39 175.9(5) . . . . ?
C54 C37 C38 C52 -3.5(7) . . . . ?
Sm2 O7 C60 C59 26.9(9) . . . . ?
Sm2 O7 C60 C61 -154.8(4) . . . . ?
Sm2 O8 C58 C57 166.5(6) . . . . ?
Sm2 O8 C58 C57A 160.5(7) . . . . ?
Sm2 O8 C58 C59 -16.4(10) . . . . ?
Sm2 O9 C80 C79 -2.1(9) . . . . ?
Sm2 O9 C80 C81 176.4(4) . . . . ?
Sm2 O10 C78 C77 -177.8(4) . . . . ?
Sm2 O10 C78 C79 2.8(9) . . . . ?
Sm2 O11 C70 C69 10.8(9) . . . . ?
Sm2 O11 C70 C71 -171.4(4) . . . . ?
Sm2 O12 C68 C67 -179.0(4) . . . . ?
Sm2 O12 C68 C69 2.4(10) . . . . ?
Sm2 N3 C104 C103 169.5(4) . . . . ?
Sm2 N3 C105 C95 -171.2(3) . . . . ?
Sm2 N3 C105 C106 10.7(6) . . . . ?
Sm2 N4 C106 C92 170.4(4) . . . . ?
Sm2 N4 C106 C105 -9.8(6) . . . . ?
Sm2 N4 C107 C108 -169.4(5) . . . . ?
F22 C57 C58 O8 157.8(9) . . . . ?
F22 C57 C58 C59 -19.6(14) . . . . ?
F22A C57A C58 O8 -162.5(12) . . . . ?
F22A C57A C58 C59 14.8(16) . . . . ?
F23 C57 C58 O8 36.1(12) . . . . ?
F23 C57 C58 C59 -141.2(10) . . . . ?
F23A C57A C58 O8 77.9(12) . . . . ?
F23A C57A C58 C59 -104.8(12) . . . . ?
F24 C56 C57 F22 51.3(13) . . . . ?
F24 C56 C57 F23 169.0(10) . . . . ?
F24 C56 C57 C58 -69.2(13) . . . . ?
F24A C56A C57A F22A 89.4(18) . . . . ?
F24A C56A C57A F23A -155.8(18) . . . . ?
F24A C56A C57A C58 -36(2) . . . . ?
F25 C56 C57 F22 167.4(13) . . . . ?
F25 C56 C57 F23 -74.9(14) . . . . ?
F25 C56 C57 C58 46.9(15) . . . . ?
F25A C56A C57A F22A -153.9(11) . . . . ?
F25A C56A C57A F23A -39.1(13) . . . . ?
F25A C56A C57A C58 80.5(12) . . . . ?
F26 C55 C56 F24 -97.9(15) . . . . ?
F26 C55 C56 F25 146.2(15) . . . . ?
F26 C55 C56 C57 32.3(16) . . . . ?
F26A C55 C56A F24A 113.4(17) . . . . ?
F26A C55 C56A F25A -1.8(12) . . . . ?
F26A C55 C56A C57A -114.1(13) . . . . ?
F27 C55 C56 F24 108.6(13) . . . . ?
F27 C55 C56 F25 -7.3(17) . . . . ?
F27 C55 C56 C57 -121.3(12) . . . . ?
F27A C55 C56A F24A -138.5(16) . . . . ?
F27A C55 C56A F25A 106.3(13) . . . . ?
F27A C55 C56A C57A -6.1(17) . . . . ?
F28 C55 C56 F24 15.9(13) . . . . ?
F28 C55 C56 F25 -100.0(14) . . . . ?
F28 C55 C56 C57 146.1(11) . . . . ?
F28A C55 C56A F24A -3(2) . . . . ?
F28A C55 C56A F25A -117.9(14) . . . . ?
F28A C55 C56A C57A 129.7(13) . . . . ?
F29 C75 C76 F32 169.6(5) . . . . ?
F29 C75 C76 F33 -76.3(7) . . . . ?
F29 C75 C76 C77 48.0(7) . . . . ?
F30 C75 C76 F32 49.6(8) . . . . ?
F30 C75 C76 F33 163.7(6) . . . . ?
F30 C75 C76 C77 -72.0(7) . . . . ?
F31 C75 C76 F32 -70.9(6) . . . . ?
F31 C75 C76 F33 43.2(7) . . . . ?
F31 C75 C76 C77 167.6(5) . . . . ?
F32 C76 C77 F34 164.3(4) . . . . ?
F32 C76 C77 F35 -80.4(5) . . . . ?
F32 C76 C77 C78 43.7(6) . . . . ?
F33 C76 C77 F34 47.2(6) . . . . ?
F33 C76 C77 F35 162.4(4) . . . . ?
F33 C76 C77 C78 -73.5(5) . . . . ?
F34 C77 C78 O10 -59.5(6) . . . . ?
F34 C77 C78 C79 120.0(5) . . . . ?
F35 C77 C78 O10 -176.9(5) . . . . ?
F35 C77 C78 C79 2.6(7) . . . . ?
F36 C65 C66 F39 172.1(6) . . . . ?
F36 C65 C66 F40 58.5(7) . . . . ?
F36 C65 C66 C67 -65.2(8) . . . . ?
F37 C65 C66 F39 53.5(7) . . . . ?
F37 C65 C66 F40 -60.2(7) . . . . ?
F37 C65 C66 C67 176.2(6) . . . . ?
F38 C65 C66 F39 -66.6(7) . . . . ?
F38 C65 C66 F40 179.7(5) . . . . ?
F38 C65 C66 C67 56.1(8) . . . . ?
F39 C66 C67 F41 169.0(5) . . . . ?
F39 C66 C67 F42 53.9(6) . . . . ?
F39 C66 C67 C68 -69.8(7) . . . . ?
F40 C66 C67 F41 -72.5(6) . . . . ?
F40 C66 C67 F42 172.4(5) . . . . ?
F40 C66 C67 C68 48.7(7) . . . . ?
F41 C67 C68 O12 36.9(7) . . . . ?
F41 C67 C68 C69 -144.3(6) . . . . ?
F42 C67 C68 O12 155.0(5) . . . . ?
F42 C67 C68 C69 -26.1(8) . . . . ?
O7 C60 C61 C62 -108.4(7) . . . . ?
O7 C60 C61 C63 133.9(7) . . . . ?
O7 C60 C61 C64 12.9(10) . . . . ?
O8 C58 C59 C60 -2.7(11) . . . . ?
O9 C80 C81 C82 170.8(5) . . . . ?
O9 C80 C81 C83 51.7(7) . . . . ?
O9 C80 C81 C84 -66.8(7) . . . . ?
O10 C78 C79 C80 2.4(10) . . . . ?
O11 C70 C71 C72 29.0(7) . . . . ?
O11 C70 C71 C73 -88.6(6) . . . . ?
O11 C70 C71 C74 150.5(5) . . . . ?
O12 C68 C69 C70 -2.6(11) . . . . ?
N3 C105 C106 N4 -0.5(7) . . . . ?
N3 C105 C106 C92 179.3(5) . . . . ?
N4 C107 C108 C91 0.0(10) . . . . ?
C55 C56 C57 F22 -80.4(12) . . . . ?
C55 C56 C57 F23 37.3(15) . . . . ?
C55 C56 C57 C58 159.2(9) . . . . ?
C55 C56A C57A F22A -42.3(16) . . . . ?
C55 C56A C57A F23A 72.4(15) . . . . ?
C55 C56A C57A C58 -168.0(10) . . . . ?
C56 C57 C58 O8 -85.3(10) . . . . ?
C56 C57 C58 C59 97.3(10) . . . . ?
C56A C57A C58 O8 -42.6(13) . . . . ?
C56A C57A C58 C59 134.7(10) . . . . ?
C57 C58 C59 C60 174.1(8) . . . . ?
C57A C58 C59 C60 -179.5(8) . . . . ?
C58 C59 C60 O7 -2.3(10) . . . . ?
C58 C59 C60 C61 179.4(6) . . . . ?
C59 C60 C61 C62 70.0(8) . . . . ?
C59 C60 C61 C63 -47.7(8) . . . . ?
C59 C60 C61 C64 -168.7(8) . . . . ?
C65 C66 C67 F41 48.3(7) . . . . ?
C65 C66 C67 F42 -66.8(7) . . . . ?
C65 C66 C67 C68 169.5(6) . . . . ?
C66 C67 C68 O12 -83.6(7) . . . . ?
C66 C67 C68 C69 95.2(7) . . . . ?
C67 C68 C69 C70 178.8(6) . . . . ?
C68 C69 C70 O11 -3.6(10) . . . . ?
C68 C69 C70 C71 178.7(6) . . . . ?
C69 C70 C71 C72 -153.2(6) . . . . ?
C69 C70 C71 C73 89.3(6) . . . . ?
C69 C70 C71 C74 -31.7(8) . . . . ?
C75 C76 C77 F34 -75.1(6) . . . . ?
C75 C76 C77 F35 40.1(6) . . . . ?
C75 C76 C77 C78 164.2(5) . . . . ?
C76 C77 C78 O10 60.9(6) . . . . ?
C76 C77 C78 C79 -119.6(6) . . . . ?
C77 C78 C79 C80 -176.9(5) . . . . ?
C78 C79 C80 O9 -2.9(9) . . . . ?
C78 C79 C80 C81 178.7(5) . . . . ?
C79 C80 C81 C82 -10.7(8) . . . . ?
C79 C80 C81 C83 -129.8(6) . . . . ?
C79 C80 C81 C84 111.7(7) . . . . ?
C85 C86 C87 C88 0.6(12) . . . . ?
C85 C90 C91 C92 -126.2(6) . . . . ?
C85 C90 C91 C108 53.2(8) . . . . ?
C86 C85 C90 C89 -2.7(10) . . . . ?
C86 C85 C90 C91 -179.6(6) . . . . ?
C86 C87 C88 C89 -1.4(11) . . . . ?
C87 C88 C89 C90 0.0(10) . . . . ?
C88 C89 C90 C85 2.0(9) . . . . ?
C88 C89 C90 C91 178.8(6) . . . . ?
C89 C90 C91 C92 56.9(8) . . . . ?
C89 C90 C91 C108 -123.7(7) . . . . ?
C90 C85 C86 C87 1.4(11) . . . . ?
C90 C91 C92 C93 4.4(8) . . . . ?
C90 C91 C92 C106 -178.0(5) . . . . ?
C90 C91 C108 C107 178.8(6) . . . . ?
C91 C92 C93 C94 -179.5(5) . . . . ?
C91 C92 C106 N4 -1.9(8) . . . . ?
C91 C92 C106 C105 178.4(5) . . . . ?
C92 C91 C108 C107 -1.8(9) . . . . ?
C92 C93 C94 C95 1.0(8) . . . . ?
C93 C92 C106 N4 175.8(5) . . . . ?
C93 C92 C106 C105 -3.9(7) . . . . ?
C93 C94 C95 C96 179.0(5) . . . . ?
C93 C94 C95 C105 -3.9(7) . . . . ?
C94 C95 C96 C97 -8.9(8) . . . . ?
C94 C95 C96 C103 173.7(5) . . . . ?
C94 C95 C105 N3 -175.3(5) . . . . ?
C94 C95 C105 C106 2.8(7) . . . . ?
C95 C96 C97 C98 -41.8(8) . . . . ?
C95 C96 C97 C102 145.2(5) . . . . ?
C95 C96 C103 C104 1.8(7) . . . . ?
C95 C105 C106 N4 -178.7(4) . . . . ?
C95 C105 C106 C92 1.1(7) . . . . ?
C96 C95 C105 N3 1.9(7) . . . . ?
C96 C95 C105 C106 -180.0(4) . . . . ?
C96 C97 C98 C99 -172.6(5) . . . . ?
C96 C97 C102 C101 172.9(5) . . . . ?
C96 C103 C104 N3 1.5(8) . . . . ?
C97 C96 C103 C104 -175.8(5) . . . . ?
C97 C98 C99 C100 -0.8(10) . . . . ?
C98 C97 C102 C101 -0.4(8) . . . . ?
C98 C99 C100 C101 0.9(10) . . . . ?
C99 C100 C101 C102 -0.8(10) . . . . ?
C100 C101 C102 C97 0.5(9) . . . . ?
C102 C97 C98 C99 0.5(8) . . . . ?
C103 C96 C97 C98 135.5(5) . . . . ?
C103 C96 C97 C102 -37.5(7) . . . . ?
C104 N3 C105 C95 1.3(8) . . . . ?
C104 N3 C105 C106 -176.9(5) . . . . ?
C105 N3 C104 C103 -3.0(8) . . . . ?
C105 C95 C96 C97 174.0(4) . . . . ?
C105 C95 C96 C103 -3.3(7) . . . . ?
C106 N4 C107 C108 0.8(9) . . . . ?
C106 C92 C93 C94 3.0(7) . . . . ?
C107 N4 C106 C92 0.2(8) . . . . ?
C107 N4 C106 C105 179.9(5) . . . . ?
C108 C91 C92 C93 -175.0(5) . . . . ?
C108 C91 C92 C106 2.6(8) . . . . ?
