# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_151027a_sq
_database_code_depnum_ccdc_archive 'CCDC 2170346'
loop_
_audit_author_name
_audit_author_address
'wenxiao Guo'
;Liaocheng University
China
;
_audit_update_record             
;
2023-02-28 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2023-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C146 H115 N8 O30 Sm4, 3(C4 H9 N O)'
_chemical_formula_sum            'C158 H142 N11 O33 Sm4'
_chemical_formula_weight         3324.22
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.3340(18)
_cell_length_b                   20.3749(19)
_cell_length_c                   22.104(2)
_cell_angle_alpha                90.7600(10)
_cell_angle_beta                 93.8540(10)
_cell_angle_gamma                114.234(3)
_cell_volume                     7914.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8123
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.771
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  28.463
_exptl_absorpt_correction_T_min  2.45
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3358
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1754
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51414
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18076
_reflns_number_total             37461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1860
_refine_ls_number_reflns         37461
_refine_ls_number_restraints     5723
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N11-C151
 1.45 with sigma of 0.01
 C155-C157
 1.5 with sigma of 0.01
 C147-C150
 2.4 with sigma of 0.01
 C151-C152
 2.64 with sigma of 0.01
 O29-C157
 1.7 with sigma of 0.01
 C157-N9
 1.2 with sigma of 0.01
 O28-O30_$2
 2.7 with sigma of 0.01
 Sm1-C24
 2.87 with sigma of 0.01
 C129-C128 \\sim C33-C32 \\sim C106-C105 \\sim C56-C55 \\sim C9-C10
 with sigma of 0.0001
 C40-C39 \\sim C41-C40 \\sim C46-C33 \\sim C34-C33
 with sigma of 0.0001
 C95-C94 \\sim C94-C93 \\sim C93-C92 \\sim C92-C83 \\sim C91-C83 \\sim C95-C91
 with sigma of 0.001
 C141-C140 \\sim C140-C139 \\sim C139-C138 \\sim C50-C49 \\sim C138-C137 \\sim
C142-C137 \\sim C142-C141
 with sigma of 0.001
 C134-C133 \\sim C135-C134 \\sim C135-C130 \\sim C131-C130 \\sim C132-C131
\\sim C133-C132
 with sigma of 0.001
 C61-C60 \\sim C60-C59 \\sim C59-C58 \\sim C58-C57 \\sim C62-C57 \\sim C62-C61
 with sigma of 0.001
 C87-C86 \\sim C86-C85 \\sim C85-C84 \\sim C89-C84 \\sim C89-C88 \\sim C88-C87
 with sigma of 0.001
 C25-C24 \\sim C2-C1 \\sim C75-C74 \\sim C48-C47 \\sim C98-C97 \\sim C121-C120
\\sim C81-C77
 with sigma of 0.001
 C124-C123 \\sim C123-C122 \\sim C122-C121 \\sim C126-C121 \\sim C126-C125
\\sim C125-C124
 with sigma of 0.001
 N8-C145 \\sim N8-C146 \\sim N10-C73 \\sim N10-C72
 with sigma of 0.001
 N9-C156 \\sim N9-C158 \\sim N10-C73 \\sim N10-C72
 with sigma of 0.001
 C71-C70 \\sim C144-C143 \\sim C157-C155 \\sim C31-C154 \\sim C148-C147
 with sigma of 0.00001
 C27-C26 \\sim C28-C27 \\sim C29-C28 \\sim C30-C29 \\sim C26-C25 \\sim C30-C25
 with sigma of 0.00001
 C77-C76 \\sim C76-C75 \\sim C80-C75 \\sim C80-C79 \\sim C134-C133 \\sim
C79-C78 \\sim C78-C77
 with sigma of 0.00001
 C7-C2 \\sim C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C7-C6
 with sigma of 0.00001
 N7-C102 \\sim N3-C50 \\sim N1-C4 \\sim N2-C29 \\sim N5-C79 \\sim N6-C123
 with sigma of 0.00001
 C57-C56 \\sim C69-C56 \\sim C69-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.0001
 C113-C112 \\sim C114-C113 \\sim C119-C106 \\sim C107-C106
 with sigma of 0.0001
 C57-C56 \\sim C69-C56 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.0001
 C96-C84 \\sim C96-C95 \\sim C91-C90 \\sim C90-C89
 with sigma of 0.0001
 N1-C9 \\sim N3-C55 \\sim N2-C32 \\sim N6-C128 \\sim N5-C82 \\sim N7-C105
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
C29 \\sim C33: within 3.65A with sigma of 0.041 and sigma for terminal atoms of
0.02 within 3.65A
C122 \\sim C140: within 6.23A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 6.23A
C50 \\sim C61: within 6.745A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 6.745A
C80 \\sim C90: within 7.024A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 7.024A
C82 \\sim C91: within 3.81A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.81A
Uanis(C33) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C140) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C90) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C91) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O10(H10A,H10B), O11(H11A,H11B), O27(H27A,H27B), N5(H5), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C155(H15A,H15B,H15C), C156(H15D,H15E,H15F), C148(H14J,
 H14K,H14L), C149(H14M,H14N,H14O), C31(H31A,H31B,H31C), C151(H15M,H15N,H15O)
4.b Free rotating group:
 C147(N12,C148)
4.c Rotating group:
 O28(H28A,H28B)
4.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C32(H32A,H32B), C55(H55A,H55B), C82(H82A,H82B), C105(H10C,H10D),
 C128(H12A,H12B)
4.e Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N6(H6), N7(H7), C5(H5A), C7(H7A), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C28(H28), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C51(H51), C53(H53), C58(H58),
  C59(H59), C60(H60), C61(H61), C63(H63), C65(H65), C66(H66), C67(H67),
 C68(H68), C76(H76), C78(H78), C80(H80), C83(H83), C85(H85), C86(H86), C87(H87),
  C88(H88), C90(H90), C92(H92), C93(H93), C94(H94), C99(H99), C101(H101),
 C103(H103), C108(H108), C109(H109), C110(H110), C111(H111), C113(H113),
 C115(H115), C116(H116), C117(H117), C118(H118), C122(H122), C124(H124),
 C126(H126), C131(H131), C132(H132), C133(H133), C134(H134), C136(H136),
 C138(H138), C139(H139), C140(H140), C141(H141)
4.f Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C144(H14A,H14B,H14C), C145(H14D,H14E,H14F), C146(H14G,
 H14H,H14I), C158(H15G,H15H,H15I), C150(H15J,H15K,H15L), C152(H15P,H15Q,H15R)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.53294(3) 0.75737(3) 0.21753(2) 0.03203(15) Uani 1 1 d D U . . .
Sm2 Sm 0.40184(3) 0.84803(3) 0.29648(3) 0.03604(15) Uani 1 1 d . U . . .
Sm3 Sm 0.46649(3) 0.73942(3) 0.71241(2) 0.03169(14) Uani 1 1 d . U . . .
Sm4 Sm 0.59306(3) 0.65231(3) 0.81252(3) 0.03401(15) Uani 1 1 d . U . . .
O1 O 0.5288(5) 0.7310(5) 0.1032(4) 0.055(2) Uani 1 1 d . U . . .
O2 O 0.4636(6) 0.7866(6) 0.1356(4) 0.068(2) Uani 1 1 d . U . . .
O4 O 0.6241(5) 0.8773(4) 0.2174(4) 0.0534(19) Uani 1 1 d . U . . .
O5 O 0.5531(5) 0.7776(5) 0.3220(4) 0.0489(18) Uani 1 1 d . U . . .
O6 O 0.4647(5) 0.7966(5) 0.3703(4) 0.0522(18) Uani 1 1 d . U . . .
O7 O 0.3098(5) 0.7214(4) 0.2852(4) 0.0475(18) Uani 1 1 d . U . . .
O8 O 0.4091(5) 0.7174(4) 0.2480(4) 0.0528(19) Uani 1 1 d . U . . .
O9 O 0.4829(6) 0.9428(6) 0.3649(5) 0.081(3) Uani 1 1 d . U . . .
O10 O 0.3329(6) 0.8221(6) 0.3924(5) 0.085(3) Uani 1 1 d . U . . .
H10A H 0.300429 0.844280 0.394321 0.127 Uiso 1 1 d R U . . .
H10B H 0.381679 0.869030 0.404221 0.127 Uiso 1 1 d R U . . .
O11 O 0.3599(6) 0.8237(5) 0.1874(4) 0.064(2) Uani 1 1 d . U . . .
H11A H 0.379253 0.860272 0.160436 0.095 Uiso 1 1 d R U . . .
H11B H 0.386083 0.801412 0.184656 0.095 Uiso 1 1 d R U . . .
O12 O 0.5268(5) 0.7056(5) -0.1280(4) 0.052(2) Uani 1 1 d . U . . .
O13 O 0.4411(5) 0.7275(4) -0.1847(3) 0.0479(19) Uani 1 1 d . U . . .
O14 O 0.5269(5) 1.1405(4) 0.2721(4) 0.051(2) Uani 1 1 d . U . . .
O15 O 0.6418(4) 1.2286(4) 0.2951(4) 0.0436(18) Uani 1 1 d . U . . .
O16 O 0.4637(5) 0.7585(5) 0.6003(4) 0.0545(19) Uani 1 1 d . U . . .
O17 O 0.5341(5) 0.7073(5) 0.6362(4) 0.0600(19) Uani 1 1 d . U . . .
O18 O 0.3698(4) 0.6186(4) 0.7049(4) 0.0466(18) Uani 1 1 d . U . . .
O19 O 0.4770(4) 0.6172(4) 0.7475(4) 0.0397(16) Uani 1 1 d . U . . .
O20 O 0.5904(5) 0.7791(4) 0.7603(4) 0.0463(17) Uani 1 1 d . U . . .
O21 O 0.6894(5) 0.7785(4) 0.8118(4) 0.0450(18) Uani 1 1 d . U . . .
O22 O 0.7112(5) 1.1221(5) 0.7160(5) 0.058(2) Uani 1 1 d . U . . .
O23 O 0.6030(5) 1.0374(4) 0.7409(5) 0.055(2) Uani 1 1 d . U . . .
O24 O 0.4659(4) 0.3601(4) 0.7670(4) 0.051(2) Uani 1 1 d . U . . .
O25 O 0.3556(4) 0.2721(4) 0.7773(4) 0.0473(19) Uani 1 1 d . U . . .
O26 O 0.5162(6) 0.5593(5) 0.8730(5) 0.070(2) Uani 1 1 d . U . . .
O27 O 0.6596(6) 0.6863(6) 0.9184(4) 0.078(3) Uani 1 1 d . U . . .
H27A H 0.616614 0.691914 0.928947 0.117 Uiso 1 1 d R U . . .
H27B H 0.678404 0.734874 0.908067 0.117 Uiso 1 1 d R U . . .
O28 O 0.6340(5) 0.6724(4) 0.7070(3) 0.047(2) Uani 1 1 d D U . . .
H28A H 0.594864 0.651031 0.680014 0.070 Uiso 1 1 d R U . . .
H28B H 0.664251 0.650861 0.699732 0.070 Uiso 1 1 d R U . . .
O32 O 0.2955(4) 0.3805(4) 0.1799(4) 0.0481(19) Uani 1 1 d . U . . .
O33 O 0.4009(5) 0.4608(4) 0.2288(4) 0.054(2) Uani 1 1 d . U . . .
N1 N 0.30409(12) 0.81598(16) -0.03701(13) 0.069(2) Uani 1 1 d D U . . .
H1 H 0.287729 0.824818 -0.003986 0.083 Uiso 1 1 calc R U . . .
N2 N 0.83099(12) 1.12440(16) 0.2441(4) 0.073(3) Uani 1 1 d D U . . .
H2 H 0.848966 1.094879 0.231513 0.088 Uiso 1 1 calc R U . . .
N3 N 0.09638(13) 0.47897(14) 0.2278(5) 0.071(3) Uani 1 1 d D U . . .
H3 H 0.076888 0.509330 0.234033 0.085 Uiso 1 1 calc R U . . .
N5 N 0.67699(13) 0.66727(15) 0.46647(13) 0.081(3) Uani 1 1 d D U . . .
H5 H 0.717609 0.693131 0.488789 0.097 Uiso 1 1 d R U . . .
N6 N 0.90569(10) 1.01632(16) 0.7530(4) 0.094(3) Uani 1 1 d D U . . .
H6 H 0.928492 1.059604 0.741431 0.113 Uiso 1 1 calc R U . . .
N7 N 0.16113(10) 0.37927(14) 0.7509(4) 0.061(2) Uani 1 1 d D U . . .
H7 H 0.135544 0.333402 0.746358 0.074 Uiso 1 1 calc R U . . .
N8 N 0.4270(8) 0.4700(6) 0.9143(6) 0.095(4) Uani 1 1 d D U . . .
N10 N 0.5715(9) 1.0305(7) 0.4171(8) 0.129(5) Uani 1 1 d D U . . .
C1 C 0.4827(7) 0.7565(7) 0.0926(3) 0.049(2) Uani 1 1 d D U . . .
C2 C 0.45028(11) 0.76069(14) 0.02991(13) 0.047(2) Uani 1 1 d D U . . .
C3 C 0.39422(12) 0.78812(15) 0.02441(11) 0.054(2) Uani 1 1 d D U . . .
C4 C 0.36156(12) 0.79161(15) -0.03369(8) 0.056(2) Uani 1 1 d D U . . .
C5 C 0.38523(11) 0.76823(14) -0.08551(13) 0.051(2) Uani 1 1 d D U . . .
H5A H 0.362764 0.768960 -0.123890 0.061 Uiso 1 1 calc R U . . .
C6 C 0.44349(12) 0.74373(16) -0.07823(12) 0.049(2) Uani 1 1 d D U . . .
C7 C 0.4770(2) 0.7387(2) -0.02090(8) 0.046(2) Uani 1 1 d D U . . .
H7A H 0.514818 0.721634 -0.016797 0.055 Uiso 1 1 calc R U . . .
C8 C 0.4720(7) 0.7242(7) -0.1348(5) 0.047(2) Uani 1 1 d . U . . .
C9 C 0.27118(14) 0.82682(15) -0.09441(12) 0.076(3) Uani 1 1 d D U . . .
H9A H 0.240138 0.780645 -0.115002 0.091 Uiso 1 1 calc R U . . .
H9B H 0.311208 0.853974 -0.120016 0.091 Uiso 1 1 calc R U . . .
C10 C 0.22214(16) 0.86811(16) -0.0832(5) 0.082(3) Uani 1 1 d D U . . .
C11 C 0.1413(11) 0.8294(11) -0.0790(8) 0.086(3) Uani 1 1 d . U . . .
C12 C 0.1034(11) 0.7531(12) -0.0742(8) 0.099(4) Uani 1 1 d . U . . .
H12 H 0.129948 0.724070 -0.075944 0.119 Uiso 1 1 calc R U . . .
C13 C 0.0253(13) 0.7231(13) -0.0668(9) 0.107(5) Uani 1 1 d . U . . .
H13 H -0.000371 0.673599 -0.063594 0.129 Uiso 1 1 calc R U . . .
C14 C -0.0148(12) 0.7668(13) -0.0641(9) 0.109(5) Uani 1 1 d . U . . .
H14 H -0.066439 0.744643 -0.058553 0.131 Uiso 1 1 calc R U . . .
C15 C 0.0164(12) 0.8382(13) -0.0690(9) 0.105(4) Uani 1 1 d . U . . .
H15 H -0.013612 0.864098 -0.069577 0.126 Uiso 1 1 calc R U . . .
C16 C 0.0986(11) 0.8751(12) -0.0733(8) 0.092(3) Uani 1 1 d . U . . .
C17 C 0.1359(11) 0.9519(11) -0.0720(8) 0.091(3) Uani 1 1 d . U . . .
H17 H 0.108177 0.979476 -0.067701 0.109 Uiso 1 1 calc R U . . .
C18 C 0.2116(12) 0.9845(11) -0.0771(8) 0.093(4) Uani 1 1 d . U . . .
C19 C 0.2498(13) 1.0608(12) -0.0727(9) 0.105(4) Uani 1 1 d . U . . .
H19 H 0.221717 1.088054 -0.068558 0.126 Uiso 1 1 calc R U . . .
C20 C 0.3252(13) 1.0943(13) -0.0745(10) 0.113(5) Uani 1 1 d . U . . .
H20 H 0.348037 1.144378 -0.074004 0.136 Uiso 1 1 calc R U . . .
C21 C 0.3714(13) 1.0552(13) -0.0770(9) 0.110(5) Uani 1 1 d . U . . .
H21 H 0.424125 1.078654 -0.075924 0.132 Uiso 1 1 calc R U . . .
C22 C 0.3354(12) 0.9826(11) -0.0809(8) 0.092(4) Uani 1 1 d . U . . .
H22 H 0.365079 0.956560 -0.082891 0.111 Uiso 1 1 calc R U . . .
C23 C 0.2581(11) 0.9447(11) -0.0823(8) 0.085(3) Uani 1 1 d . U . . .
C24 C 0.5878(6) 0.9122(3) 0.2344(5) 0.043(2) Uani 1 1 d D U . . .
C25 C 0.62924(10) 0.99265(14) 0.2415(4) 0.045(2) Uani 1 1 d D U . . .
C26 C 0.59335(17) 1.03839(9) 0.2529(4) 0.049(2) Uani 1 1 d D U . . .
H26 H 0.540770 1.019389 0.254132 0.059 Uiso 1 1 calc R U . . .
C27 C 0.63641(11) 1.11267(12) 0.2624(5) 0.044(2) Uani 1 1 d D U . . .
C28 C 0.71549(10) 1.14182(14) 0.2597(4) 0.052(2) Uani 1 1 d D U . . .
H28 H 0.743601 1.191199 0.266213 0.062 Uiso 1 1 calc R U . . .
C29 C 0.75275(10) 1.09753(9) 0.2474(4) 0.056(3) Uani 1 1 d D U . . .
C30 C 0.70836(11) 1.02335(12) 0.2390(5) 0.047(2) Uani 1 1 d D U . . .
H30 H 0.732450 0.993206 0.231417 0.057 Uiso 1 1 calc R U . . .
C153 C 0.6011(7) 1.1634(6) 0.2769(6) 0.045(2) Uani 1 1 d . U . . .
C32 C 0.88479(16) 1.19731(15) 0.25976(18) 0.081(3) Uani 1 1 d D U . . .
H32A H 0.858494 1.223569 0.277383 0.098 Uiso 1 1 calc R U . . .
H32B H 0.905554 1.220698 0.223124 0.098 Uiso 1 1 calc R U . . .
C33 C 0.95020(11) 1.2008(3) 0.30476(9) 0.0917(19) Uani 1 1 d D U . . .
C34 C 1.02370(15) 1.2131(5) 0.2876(3) 0.088(3) Uani 1 1 d D U . . .
C35 C 1.0388(10) 1.2178(10) 0.2247(9) 0.091(3) Uani 1 1 d . U . . .
H35 H 0.999714 1.208760 0.194576 0.109 Uiso 1 1 calc R U . . .
C36 C 1.1104(10) 1.2355(10) 0.2103(9) 0.089(4) Uani 1 1 d . U . . .
H36 H 1.120201 1.235257 0.169667 0.107 Uiso 1 1 calc R U . . .
C37 C 1.1697(10) 1.2541(10) 0.2548(9) 0.092(4) Uani 1 1 d . U . . .
H37 H 1.219107 1.269960 0.243043 0.111 Uiso 1 1 calc R U . . .
C38 C 1.1593(10) 1.2502(10) 0.3135(9) 0.092(4) Uani 1 1 d . U . . .
H38 H 1.200969 1.262780 0.341844 0.110 Uiso 1 1 calc R U . . .
C39 C 1.0858(6) 1.2271(9) 0.33311(12) 0.089(3) Uani 1 1 d D U . . .
C40 C 1.07257(14) 1.2206(10) 0.39549(11) 0.105(4) Uani 1 1 d D U . . .
H40 H 1.112907 1.232882 0.425063 0.126 Uiso 1 1 calc R U . . .
C41 C 0.99657(16) 1.1949(11) 0.4119(4) 0.112(4) Uani 1 1 d D U . . .
C42 C 0.9821(12) 1.1915(12) 0.4764(10) 0.123(5) Uani 1 1 d . U . . .
H42 H 1.021996 1.204450 0.506447 0.148 Uiso 1 1 calc R U . . .
C43 C 0.9090(13) 1.1690(13) 0.4912(11) 0.136(5) Uani 1 1 d . U . . .
H43 H 0.898836 1.160276 0.531564 0.163 Uiso 1 1 calc R U . . .
C44 C 0.8476(13) 1.1582(13) 0.4478(11) 0.127(5) Uani 1 1 d . U . . .
H44 H 0.799169 1.144899 0.460967 0.153 Uiso 1 1 calc R U . . .
C45 C 0.8571(11) 1.1666(11) 0.3866(10) 0.108(4) Uani 1 1 d . U . . .
H45 H 0.815508 1.156776 0.358721 0.129 Uiso 1 1 calc R U . . .
C46 C 0.9341(5) 1.1914(10) 0.36648(12) 0.106(4) Uani 1 1 d D U . . .
C47 C 0.3393(7) 0.6863(5) 0.2582(6) 0.048(2) Uani 1 1 d D U . . .
C48 C 0.2974(6) 0.6068(5) 0.2443(6) 0.047(2) Uani 1 1 d D U . . .
C49 C 0.2185(7) 0.5788(5) 0.2415(6) 0.051(2) Uani 1 1 d D U . . .
H49 H 0.194380 0.608701 0.250168 0.062 Uiso 1 1 calc R U . . .
C50 C 0.17474(13) 0.5052(6) 0.2255(6) 0.079(2) Uani 1 1 d D U . . .
C51 C 0.2113(7) 0.4593(7) 0.2144(6) 0.051(2) Uani 1 1 d . U . . .
H51 H 0.183347 0.410643 0.204201 0.061 Uiso 1 1 calc R U . . .
C52 C 0.2919(7) 0.4899(7) 0.2192(6) 0.049(2) Uani 1 1 d . U . . .
C53 C 0.3359(7) 0.5632(6) 0.2328(6) 0.049(2) Uani 1 1 d . U . . .
H53 H 0.388711 0.582431 0.234153 0.059 Uiso 1 1 calc R U . . .
C54 C 0.3326(6) 0.4410(6) 0.2080(5) 0.038(2) Uani 1 1 d . U . . .
C55 C 0.04593(14) 0.40361(14) 0.2204(2) 0.081(3) Uani 1 1 d D U . . .
H55A H 0.069643 0.375090 0.240399 0.097 Uiso 1 1 calc R U . . .
H55B H 0.036171 0.389146 0.177617 0.097 Uiso 1 1 calc R U . . .
C56 C -0.02925(11) 0.3899(3) 0.24785(9) 0.086(3) Uani 1 1 d D U . . .
C57 C -0.0410(3) 0.3740(5) 0.30985(12) 0.094(3) Uani 1 1 d D U . . .
C58 C 0.0190(8) 0.3771(9) 0.3507(5) 0.100(4) Uani 1 1 d D U . . .
H58 H 0.065529 0.385743 0.335556 0.120 Uiso 1 1 calc R U . . .
C59 C 0.0128(8) 0.3679(11) 0.4131(6) 0.120(5) Uani 1 1 d D U . . .
H59 H 0.054658 0.373488 0.439439 0.144 Uiso 1 1 calc R U . . .
C60 C -0.0593(6) 0.3498(10) 0.4340(8) 0.116(5) Uani 1 1 d D U . . .
H60 H -0.065617 0.343163 0.475103 0.139 Uiso 1 1 calc R U . . .
C61 C -0.1220(8) 0.3416(8) 0.3941(3) 0.081(2) Uani 1 1 d D U . . .
H61 H -0.170063 0.327011 0.408402 0.097 Uiso 1 1 calc R U . . .
C62 C -0.11213(17) 0.3556(4) 0.3327(2) 0.097(4) Uani 1 1 d D U . . .
C63 C -0.17210(18) 0.3562(3) 0.29191(9) 0.096(4) Uani 1 1 d D U . . .
H63 H -0.219273 0.345016 0.306865 0.115 Uiso 1 1 calc R U . . .
C64 C -0.16437(14) 0.3728(5) 0.22967(10) 0.087(3) Uani 1 1 d D U . . .
C65 C -0.2261(10) 0.3719(9) 0.1910(10) 0.094(4) Uani 1 1 d . U . . .
H65 H -0.273902 0.356030 0.205913 0.113 Uiso 1 1 calc R U . . .
C66 C -0.2182(11) 0.3934(10) 0.1326(11) 0.106(5) Uani 1 1 d . U . . .
H66 H -0.258647 0.394854 0.108293 0.128 Uiso 1 1 calc R U . . .
C67 C -0.1451(11) 0.4133(10) 0.1109(11) 0.106(4) Uani 1 1 d . U . . .
H67 H -0.138219 0.426888 0.070958 0.128 Uiso 1 1 calc R U . . .
C68 C -0.0832(11) 0.4132(9) 0.1472(10) 0.095(4) Uani 1 1 d . U . . .
H68 H -0.036110 0.427949 0.131284 0.114 Uiso 1 1 calc R U . . .
C69 C -0.09077(10) 0.3908(3) 0.20912(19) 0.086(3) Uani 1 1 d D U . . .
C70 C 0.50150(17) 1.00251(16) 0.3935(5) 0.103(5) Uani 1 1 d D U . . .
C71 C 0.45898(17) 1.04469(16) 0.4035(6) 0.123(6) Uani 1 1 d D U . . .
H71A H 0.477171 1.072905 0.440943 0.185 Uiso 1 1 d R U . . .
H71B H 0.406351 1.012815 0.404983 0.185 Uiso 1 1 d R U . . .
H71C H 0.464351 1.076115 0.370453 0.185 Uiso 1 1 d R U . . .
C72 C 0.6129(14) 1.1071(9) 0.4475(11) 0.165(9) Uani 1 1 d D U . . .
H72A H 0.640821 1.102358 0.483545 0.248 Uiso 1 1 d R U . . .
H72B H 0.589841 1.133638 0.466445 0.248 Uiso 1 1 d R U . . .
H72C H 0.647821 1.137058 0.420125 0.248 Uiso 1 1 d R U . . .
C73 C 0.6233(10) 0.9902(10) 0.4095(11) 0.131(7) Uani 1 1 d D U . . .
H73A H 0.592800 0.941512 0.394980 0.197 Uiso 1 1 calc R U . . .
H73B H 0.649431 0.990021 0.448000 0.197 Uiso 1 1 calc R U . . .
H73C H 0.659872 1.014109 0.380932 0.197 Uiso 1 1 calc R U . . .
C74 C 0.5194(7) 0.7769(6) 0.3681(4) 0.049(2) Uani 1 1 d D U . . .
C75 C 0.54475(12) 0.75196(15) 0.42555(11) 0.054(2) Uani 1 1 d D U . . .
C76 C 0.5154(2) 0.7562(2) 0.48099(8) 0.050(2) Uani 1 1 d D U . . .
H76 H 0.481237 0.777241 0.484287 0.060 Uiso 1 1 calc R U . . .
C77 C 0.53945(12) 0.72760(13) 0.53130(13) 0.052(2) Uani 1 1 d D U . . .
C78 C 0.59546(11) 0.70112(16) 0.52749(11) 0.061(3) Uani 1 1 d D U . . .
H78 H 0.613492 0.686021 0.562253 0.074 Uiso 1 1 calc R U . . .
C79 C 0.62461(12) 0.69711(13) 0.47192(8) 0.059(3) Uani 1 1 d D U . . .
C80 C 0.59989(12) 0.72449(12) 0.42117(13) 0.066(3) Uani 1 1 d D U . . .
H80 H 0.620264 0.724426 0.384246 0.079 Uiso 1 1 calc R U . . .
C81 C 0.5128(7) 0.7345(7) 0.5923(3) 0.052(3) Uani 1 1 d D U . . .
C82 C 0.6981(3) 0.6542(4) 0.40768(13) 0.087(3) Uani 1 1 d D U . . .
H82A H 0.710061 0.696753 0.384083 0.104 Uiso 1 1 calc R U . . .
H82B H 0.655744 0.614706 0.386176 0.104 Uiso 1 1 calc R U . . .
C83 C 0.8073(9) 0.4764(5) 0.4528(9) 0.116(4) Uani 1 1 d D U . . .
H83 H 0.849245 0.466001 0.462166 0.140 Uiso 1 1 calc R U . . .
C84 C 0.84101(19) 0.6878(3) 0.4002(4) 0.102(4) Uani 1 1 d D U . . .
C85 C 0.8546(9) 0.7561(6) 0.3776(8) 0.115(4) Uani 1 1 d D U . . .
H85 H 0.814963 0.770684 0.372977 0.138 Uiso 1 1 calc R U . . .
C86 C 0.9278(7) 0.8024(10) 0.3621(10) 0.121(5) Uani 1 1 d D U . . .
H86 H 0.935170 0.847477 0.348105 0.145 Uiso 1 1 calc R U . . .
C87 C 0.9904(9) 0.7834(8) 0.3667(10) 0.128(5) Uani 1 1 d D U . . .
H87 H 1.037766 0.813829 0.354750 0.154 Uiso 1 1 calc R U . . .
C88 C 0.9769(8) 0.7158(7) 0.3906(8) 0.118(5) Uani 1 1 d D U . . .
H88 H 1.016328 0.700798 0.394596 0.141 Uiso 1 1 calc R U . . .
C89 C 0.9045(4) 0.67056(15) 0.4085(3) 0.109(4) Uani 1 1 d D U . . .
C90 C 0.8888(2) 0.59981(12) 0.4293(3) 0.105(3) Uani 1 1 d D U . . .
H90 H 0.930335 0.589316 0.440348 0.126 Uiso 1 1 calc R U . . .
C91 C 0.81449(19) 0.5439(3) 0.4344(6) 0.109(3) Uani 1 1 d D U . . .
C92 C 0.7328(7) 0.4254(10) 0.4561(10) 0.116(5) Uani 1 1 d D U . . .
H92 H 0.724912 0.378137 0.463503 0.140 Uiso 1 1 calc R U . . .
C93 C 0.6697(9) 0.4421(7) 0.4489(10) 0.125(5) Uani 1 1 d D U . . .
H93 H 0.621286 0.406462 0.452782 0.150 Uiso 1 1 calc R U . . .
C94 C 0.6788(7) 0.5118(6) 0.4359(9) 0.106(4) Uani 1 1 d D U . . .
H94 H 0.637416 0.523969 0.431777 0.128 Uiso 1 1 calc R U . . .
C95 C 0.7526(4) 0.56253(14) 0.4293(4) 0.093(3) Uani 1 1 d D U . . .
C96 C 0.7682(2) 0.63537(12) 0.4146(3) 0.092(3) Uani 1 1 d D U . . .
C97 C 0.4063(6) 0.5845(4) 0.7300(5) 0.039(2) Uani 1 1 d D U . . .
C98 C 0.3624(6) 0.5058(4) 0.7397(5) 0.036(2) Uani 1 1 d D U . . .
C99 C 0.3994(6) 0.4602(6) 0.7493(5) 0.039(2) Uani 1 1 d . U . . .
H99 H 0.452107 0.478434 0.750026 0.047 Uiso 1 1 calc R U . . .
C100 C 0.3570(6) 0.3876(6) 0.7577(6) 0.042(2) Uani 1 1 d . U . . .
C101 C 0.2788(6) 0.3611(6) 0.7597(6) 0.045(2) Uani 1 1 d . U . . .
H101 H 0.251151 0.313097 0.767957 0.054 Uiso 1 1 calc R U . . .
C102 C 0.23966(12) 0.4076(6) 0.7490(5) 0.047(2) Uani 1 1 d D U . . .
C103 C 0.2838(7) 0.4797(6) 0.7400(6) 0.049(2) Uani 1 1 d . U . . .
H103 H 0.260295 0.511093 0.734070 0.059 Uiso 1 1 calc R U . . .
C104 C 0.3954(6) 0.3370(6) 0.7689(6) 0.040(2) Uani 1 1 d . U . . .
C105 C 0.12117(11) 0.42429(14) 0.7602(5) 0.075(3) Uani 1 1 d D U . . .
H10C H 0.132264 0.459545 0.729068 0.090 Uiso 1 1 calc R U . . .
H10D H 0.138530 0.450009 0.799319 0.090 Uiso 1 1 calc R U . . .
C106 C 0.03515(12) 0.37883(16) 0.75769(11) 0.075(3) Uani 1 1 d D U . . .
C107 C 0.0023(6) 0.3255(2) 0.80108(18) 0.079(3) Uani 1 1 d D U . . .
C108 C 0.0474(11) 0.3196(10) 0.8512(10) 0.098(4) Uani 1 1 d . U . . .
H108 H 0.099442 0.348347 0.854594 0.118 Uiso 1 1 calc R U . . .
C109 C 0.0161(12) 0.2723(12) 0.8949(11) 0.119(5) Uani 1 1 d . U . . .
H109 H 0.046714 0.271449 0.928934 0.142 Uiso 1 1 calc R U . . .
C110 C -0.0641(12) 0.2229(12) 0.8898(11) 0.118(5) Uani 1 1 d . U . . .
H110 H -0.084862 0.190184 0.919569 0.141 Uiso 1 1 calc R U . . .
C111 C -0.1097(11) 0.2264(11) 0.8377(10) 0.105(4) Uani 1 1 d . U . . .
H111 H -0.160569 0.194377 0.831283 0.126 Uiso 1 1 calc R U . . .
C112 C -0.0750(2) 0.2804(4) 0.79565(17) 0.087(3) Uani 1 1 d D U . . .
C113 C -0.1228(2) 0.28290(17) 0.74428(11) 0.085(3) Uani 1 1 d D U . . .
H113 H -0.172752 0.248565 0.738199 0.102 Uiso 1 1 calc R U . . .
C114 C -0.0931(6) 0.3387(2) 0.70237(18) 0.077(3) Uani 1 1 d D U . . .
C115 C -0.1431(10) 0.3423(11) 0.6514(9) 0.091(4) Uani 1 1 d . U . . .
H115 H -0.193132 0.308134 0.645568 0.110 Uiso 1 1 calc R U . . .
C116 C -0.1165(10) 0.3942(11) 0.6144(10) 0.095(4) Uani 1 1 d . U . . .
H116 H -0.148233 0.398854 0.582863 0.114 Uiso 1 1 calc R U . . .
C117 C -0.0397(11) 0.4435(11) 0.6220(10) 0.100(4) Uani 1 1 d . U . . .
H117 H -0.021400 0.478034 0.593126 0.120 Uiso 1 1 calc R U . . .
C118 C 0.0101(10) 0.4434(10) 0.6698(9) 0.084(3) Uani 1 1 d . U . . .
H118 H 0.058681 0.480339 0.675381 0.101 Uiso 1 1 calc R U . . .
C119 C -0.0130(2) 0.3875(3) 0.70941(18) 0.072(3) Uani 1 1 d D U . . .
C120 C 0.6598(6) 0.8123(4) 0.7810(6) 0.045(2) Uani 1 1 d D U . . .
C121 C 0.7037(5) 0.8901(4) 0.7684(6) 0.053(3) Uani 1 1 d D U . . .
C122 C 0.7830(5) 0.9163(6) 0.7684(8) 0.093(3) Uani 1 1 d D U . . .
H122 H 0.806777 0.885753 0.777646 0.112 Uiso 1 1 calc R U . . .
C123 C 0.82711(13) 0.9877(4) 0.7545(6) 0.071(3) Uani 1 1 d D U . . .
C124 C 0.7891(5) 1.0328(6) 0.7454(7) 0.065(3) Uani 1 1 d D U . . .
H124 H 0.817706 1.081465 0.740000 0.078 Uiso 1 1 calc R U . . .
C125 C 0.7097(5) 1.0076(5) 0.7441(7) 0.054(2) Uani 1 1 d D U . . .
C126 C 0.6666(6) 0.9355(4) 0.7568(6) 0.051(2) Uani 1 1 d D U . . .
H126 H 0.613996 0.918154 0.757498 0.062 Uiso 1 1 calc R U . . .
C127 C 0.6732(7) 1.0597(6) 0.7340(6) 0.049(3) Uani 1 1 d . U . . .
C128 C 0.95096(12) 0.97717(15) 0.7698(5) 0.100(4) Uani 1 1 d D U . . .
H12A H 0.941898 0.939203 0.739390 0.120 Uiso 1 1 calc R U . . .
H12B H 0.936831 0.955175 0.808344 0.120 Uiso 1 1 calc R U . . .
C129 C 1.03532(16) 1.0292(4) 0.7751(11) 0.106(3) Uani 1 1 d D U . . .
C130 C 1.0828(8) 1.0332(9) 0.7250(8) 0.118(4) Uani 1 1 d D U . . .
C131 C 1.0519(10) 0.9861(10) 0.6739(7) 0.130(4) Uani 1 1 d D U . . .
H131 H 1.001682 0.952166 0.669656 0.156 Uiso 1 1 calc R U . . .
C132 C 1.1033(7) 0.9946(12) 0.6298(9) 0.147(5) Uani 1 1 d D U . . .
H132 H 1.085064 0.965717 0.594318 0.176 Uiso 1 1 calc R U . . .
C133 C 1.1800(9) 1.0433(2) 0.63484(16) 0.142(5) Uani 1 1 d D U . . .
H133 H 1.213416 1.040870 0.607471 0.170 Uiso 1 1 calc R U . . .
C134 C 1.2047(10) 1.0958(2) 0.68245(16) 0.137(5) Uani 1 1 d D U . . .
H134 H 1.250611 1.136038 0.682274 0.165 Uiso 1 1 calc R U . . .
C135 C 1.1579(7) 1.0856(10) 0.7303(7) 0.121(4) Uani 1 1 d D U . . .
C136 C 1.1854(13) 1.1305(12) 0.7785(12) 0.123(4) Uani 1 1 d . U . . .
H136 H 1.235910 1.163753 0.779592 0.147 Uiso 1 1 calc R U . . .
C137 C 1.1436(9) 1.1317(8) 0.8285(9) 0.123(4) Uani 1 1 d D U . . .
C138 C 1.1747(11) 1.1857(10) 0.8755(7) 0.130(5) Uani 1 1 d D U . . .
H138 H 1.221584 1.223757 0.871609 0.156 Uiso 1 1 calc R U . . .
C139 C 1.1365(8) 1.1835(11) 0.9282(9) 0.141(5) Uani 1 1 d D U . . .
H139 H 1.158035 1.215362 0.961623 0.169 Uiso 1 1 calc R U . . .
C140 C 1.0623(8) 1.1281(8) 0.9248(7) 0.095(2) Uani 1 1 d D U . . .
H140 H 1.035165 1.124917 0.958662 0.114 Uiso 1 1 calc R U . . .
C141 C 1.0240(11) 1.0768(10) 0.8769(6) 0.128(4) Uani 1 1 d D U . . .
H141 H 0.973224 1.044635 0.877169 0.154 Uiso 1 1 calc R U . . .
C142 C 1.0686(8) 1.0782(10) 0.8286(8) 0.110(4) Uani 1 1 d D U . . .
C143 C 0.49422(16) 0.49799(16) 0.8991(7) 0.087(4) Uani 1 1 d D U . . .
C144 C 0.54197(16) 0.45994(16) 0.9084(7) 0.091(5) Uani 1 1 d D U . . .
H14A H 0.537237 0.430486 0.872793 0.137 Uiso 1 1 calc R U . . .
H14B H 0.526644 0.429972 0.942505 0.137 Uiso 1 1 calc R U . . .
H14C H 0.593957 0.493917 0.916251 0.137 Uiso 1 1 calc R U . . .
C145 C 0.3947(12) 0.3939(7) 0.9401(9) 0.118(7) Uani 1 1 d D U . . .
H14D H 0.402965 0.360843 0.913271 0.176 Uiso 1 1 calc R U . . .
H14E H 0.341125 0.378143 0.943812 0.176 Uiso 1 1 calc R U . . .
H14F H 0.419992 0.395436 0.979374 0.176 Uiso 1 1 calc R U . . .
C146 C 0.3737(8) 0.5094(9) 0.9050(9) 0.102(5) Uani 1 1 d D U . . .
H14G H 0.330611 0.480837 0.877662 0.153 Uiso 1 1 calc R U . . .
H14H H 0.400868 0.555308 0.888168 0.153 Uiso 1 1 calc R U . . .
H14I H 0.356553 0.516359 0.943314 0.153 Uiso 1 1 calc R U . . .
O29 O 0.3147(8) 0.8945(5) 0.0964(5) 0.100(3) Uani 1 1 d D U . . .
N9 N 0.3830(5) 1.0112(7) 0.0958(9) 0.152(7) Uani 1 1 d D U . . .
C155 C 0.24181(14) 0.9736(3) 0.0829(10) 0.132(6) Uani 1 1 d D U . . .
H15A H 0.213730 0.950759 0.116576 0.198 Uiso 1 1 d R U . . .
H15B H 0.217140 0.946119 0.046066 0.198 Uiso 1 1 d R U . . .
H15C H 0.236340 1.013437 0.079766 0.198 Uiso 1 1 d R U . . .
C156 C 0.3816(13) 1.0866(8) 0.0931(11) 0.139(7) Uani 1 1 d D U . . .
H15D H 0.381545 1.100303 0.051767 0.209 Uiso 1 1 d R U . . .
H15E H 0.347195 1.097733 0.117167 0.209 Uiso 1 1 d R U . . .
H15F H 0.425915 1.120983 0.116067 0.209 Uiso 1 1 d R U . . .
C157 C 0.31754(14) 0.9770(3) 0.0914(10) 0.155(8) Uani 1 1 d D U . . .
C158 C 0.4520(9) 0.9907(11) 0.0983(12) 0.144(8) Uani 1 1 d D U . . .
H15G H 0.478354 1.003121 0.137974 0.216 Uiso 1 1 calc R U . . .
H15H H 0.485870 1.016453 0.068562 0.216 Uiso 1 1 calc R U . . .
H15I H 0.434392 0.939822 0.089893 0.216 Uiso 1 1 calc R U . . .
O30 O 0.3271(7) 0.3991(7) 0.3819(5) 0.104(4) Uani 1 1 d . U . . .
C147 C 0.3767(8) 0.4851(7) 0.3883(11) 0.123(6) Uani 1 1 d DG U . . .
N12 N 0.3317(9) 0.5046(10) 0.3895(9) 0.130(5) Uani 1 1 d G U . . .
C148 C 0.4571(8) 0.5069(12) 0.3855(11) 0.143(8) Uani 1 1 d DG U . . .
H14J H 0.465723 0.479823 0.353268 0.214 Uiso 1 1 d R U . . .
H14K H 0.480680 0.557341 0.378013 0.214 Uiso 1 1 d R U . . .
H14L H 0.478432 0.498168 0.423389 0.214 Uiso 1 1 d R U . . .
C149 C 0.3734(12) 0.5912(11) 0.3929(10) 0.124(6) Uani 1 1 d . U . . .
H14M H 0.390238 0.607377 0.434468 0.185 Uiso 1 1 d R U . . .
H14N H 0.412158 0.623527 0.380408 0.185 Uiso 1 1 d R U . . .
H14O H 0.338878 0.611337 0.377908 0.185 Uiso 1 1 d R U . . .
C150 C 0.2457(9) 0.4653(12) 0.3915(10) 0.118(6) Uani 1 1 d D U . . .
H15J H 0.222225 0.452534 0.350937 0.177 Uiso 1 1 calc R U . . .
H15K H 0.226682 0.496103 0.411154 0.177 Uiso 1 1 calc R U . . .
H15L H 0.234079 0.422384 0.413824 0.177 Uiso 1 1 calc R U . . .
C31 C 0.08263(14) 0.5738(17) 0.0741(11) 0.214(11) Uani 1 1 d D U . . .
H31A H 0.061345 0.552549 0.034447 0.321 Uiso 1 1 d R U . . .
H31B H 0.066735 0.537269 0.103547 0.321 Uiso 1 1 d R U . . .
H31C H 0.065295 0.610319 0.083707 0.321 Uiso 1 1 d R U . . .
N11 N 0.1839(16) 0.5553(12) 0.0627(12) 0.176(8) Uani 1 1 d D U . . .
C151 C 0.1289(13) 0.4824(13) 0.0512(12) 0.176(10) Uani 1 1 d D U . . .
H15M H 0.113480 0.460253 0.088943 0.264 Uiso 1 1 d R U . . .
H15N H 0.153300 0.457243 0.030143 0.264 Uiso 1 1 d R U . . .
H15O H 0.094640 0.471953 0.017793 0.264 Uiso 1 1 d R U . . .
C152 C 0.2694(14) 0.5819(15) 0.0629(13) 0.179(10) Uani 1 1 d D U . . .
H15P H 0.285824 0.604483 0.025523 0.269 Uiso 1 1 calc R U . . .
H15Q H 0.283277 0.541939 0.067125 0.269 Uiso 1 1 calc R U . . .
H15R H 0.293431 0.616203 0.096316 0.269 Uiso 1 1 calc R U . . .
O153 O 0.2159(14) 0.6746(13) 0.0910(10) 0.212(8) Uani 1 1 d . U . . .
C154 C 0.16416(14) 0.6036(18) 0.0752(11) 0.158(9) Uani 1 1 d D U . . .
O3 O 0.5172(5) 0.8817(4) 0.2461(4) 0.0451(17) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.566(8) . ?
Sm1 O2 2.405(10) . ?
Sm1 O4 2.353(8) . ?
Sm1 O5 2.319(8) . ?
Sm1 O8 2.340(8) . ?
Sm1 O24 2.431(8) 2_666 ?
Sm1 O25 2.459(8) 2_666 ?
Sm1 C1 2.863(5) . ?
Sm1 C24 2.896(5) . ?
Sm1 C104 2.803(11) 2_666 ?
Sm1 O3 2.743(8) . ?
Sm2 O6 2.462(8) . ?
Sm2 O7 2.458(8) . ?
Sm2 O8 2.917(9) . ?
Sm2 O9 2.364(10) . ?
Sm2 O10 2.526(10) . ?
Sm2 H10B 2.4983 . ?
Sm2 O11 2.467(9) . ?
Sm2 H11B 2.5890 . ?
Sm2 O22 2.497(8) 2_676 ?
Sm2 O23 2.523(8) 2_676 ?
Sm2 C127 2.870(12) 2_676 ?
Sm2 O3 2.404(8) . ?
Sm3 O13 2.353(7) 1_556 ?
Sm3 O14 2.416(8) 2_676 ?
Sm3 O15 2.432(7) 2_676 ?
Sm3 O16 2.514(8) . ?
Sm3 O17 2.437(8) . ?
Sm3 O18 2.398(7) . ?
Sm3 O19 2.700(7) . ?
Sm3 O20 2.357(8) . ?
Sm3 C153 2.800(11) 2_676 ?
Sm3 C81 2.872(5) . ?
Sm3 C97 2.923(8) . ?
Sm4 O12 2.425(8) 1_556 ?
Sm4 O19 2.415(8) . ?
Sm4 O20 2.862(8) . ?
Sm4 O21 2.481(8) . ?
Sm4 O26 2.369(9) . ?
Sm4 O27 2.536(10) . ?
Sm4 O28 2.499(7) . ?
Sm4 O32 2.501(8) 2_666 ?
Sm4 O33 2.517(8) 2_666 ?
Sm4 C54 2.863(11) 2_666 ?
O1 C1 1.213(12) . ?
O2 C1 1.279(13) . ?
O4 C24 1.256(12) . ?
O5 C74 1.243(13) . ?
O6 C74 1.278(13) . ?
O7 C47 1.250(13) . ?
O8 C47 1.272(13) . ?
O9 C70 1.265(11) . ?
O10 H10A 0.9146 . ?
O10 H10B 1.0454 . ?
O11 H11A 0.9299 . ?
O11 H11B 0.8104 . ?
O12 C8 1.265(14) . ?
O13 C8 1.236(14) . ?
O14 C153 1.309(14) . ?
O15 C153 1.277(13) . ?
O16 C81 1.255(13) . ?
O17 C81 1.252(13) . ?
O18 C97 1.284(12) . ?
O19 C97 1.280(12) . ?
O20 C120 1.277(13) . ?
O21 C120 1.245(13) . ?
O22 C127 1.266(14) . ?
O23 C127 1.263(14) . ?
O24 C104 1.250(12) . ?
O25 C104 1.251(12) . ?
O26 C143 1.300(11) . ?
O27 H27A 0.9290 . ?
O27 H27B 0.9420 . ?
O28 H28A 0.8825 . ?
O28 H28B 0.8837 . ?
O32 C54 1.271(13) . ?
O33 C54 1.264(13) . ?
N1 H1 0.8600 . ?
N1 C4 1.3891(17) . ?
N1 C9 1.442(2) . ?
N2 H2 0.8600 . ?
N2 C29 1.3891(17) . ?
N2 C32 1.442(2) . ?
N3 H3 0.8600 . ?
N3 C50 1.3891(17) . ?
N3 C55 1.442(2) . ?
N5 H5 0.8597 . ?
N5 C79 1.3891(17) . ?
N5 C82 1.442(2) . ?
N6 H6 0.8600 . ?
N6 C123 1.3891(18) . ?
N6 C128 1.442(2) . ?
N7 H7 0.8600 . ?
N7 C102 1.3891(17) . ?
N7 C105 1.442(2) . ?
N8 C143 1.258(14) . ?
N8 C145 1.550(8) . ?
N8 C146 1.550(8) . ?
N10 C70 1.302(16) . ?
N10 C72 1.550(8) . ?
N10 C73 1.550(8) . ?
C1 C2 1.500(5) . ?
C2 C3 1.4082(14) . ?
C2 C7 1.4082(14) . ?
C3 C4 1.4082(14) . ?
C4 C5 1.4082(14) . ?
C5 H5A 0.9300 . ?
C5 C6 1.4082(14) . ?
C6 C7 1.4082(14) . ?
C6 C8 1.511(12) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.533(2) . ?
C10 C11 1.443(19) . ?
C10 C23 1.42(2) . ?
C11 C12 1.43(2) . ?
C11 C16 1.49(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.34(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.46(3) . ?
C16 C17 1.43(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.35(2) . ?
C18 C19 1.42(3) . ?
C18 C23 1.44(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.33(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.42(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C24 C25 1.500(5) . ?
C24 O3 1.293(12) . ?
C25 C26 1.4005(14) . ?
C25 C30 1.4005(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.4005(14) . ?
C27 C28 1.4005(14) . ?
C27 C153 1.495(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.4005(14) . ?
C29 C30 1.4005(14) . ?
C30 H30 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.533(2) . ?
C33 C34 1.417(2) . ?
C33 C46 1.417(2) . ?
C34 C35 1.44(2) . ?
C34 C39 1.443(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.34(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.32(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.403(18) . ?
C39 C40 1.417(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.417(2) . ?
C41 C42 1.47(2) . ?
C41 C46 1.495(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.36(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.42(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.38(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.47(2) . ?
C47 C48 1.500(5) . ?
C48 C49 1.390(15) . ?
C48 C53 1.402(15) . ?
C49 H49 0.9300 . ?
C49 C50 1.412(7) . ?
C50 C51 1.412(14) . ?
C51 H51 0.9300 . ?
C51 C52 1.417(16) . ?
C52 C53 1.399(16) . ?
C52 C54 1.528(16) . ?
C53 H53 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.533(2) . ?
C56 C57 1.424(2) . ?
C56 C69 1.424(2) . ?
C57 C58 1.401(5) . ?
C57 C62 1.401(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.401(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.401(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.401(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.401(5) . ?
C62 C63 1.424(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.424(2) . ?
C64 C65 1.41(2) . ?
C64 C69 1.424(2) . ?
C65 H65 0.9300 . ?
C65 C66 1.37(3) . ?
C66 H66 0.9300 . ?
C66 C67 1.42(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.40(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.45(2) . ?
C70 C71 1.43624(14) . ?
C71 H71A 0.9602 . ?
C71 H71B 0.9597 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9597 . ?
C72 H72B 0.9401 . ?
C72 H72C 0.9596 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.500(5) . ?
C75 C76 1.4005(14) . ?
C75 C80 1.4005(14) . ?
C76 H76 0.9300 . ?
C76 C77 1.4005(14) . ?
C77 C78 1.4005(14) . ?
C77 C81 1.500(5) . ?
C78 H78 0.9300 . ?
C78 C79 1.4005(14) . ?
C79 C80 1.4005(14) . ?
C80 H80 0.9300 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C96 1.552(8) . ?
C83 H83 0.9300 . ?
C83 C91 1.395(6) . ?
C83 C92 1.394(6) . ?
C84 C85 1.411(6) . ?
C84 C89 1.411(6) . ?
C84 C96 1.434(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.410(6) . ?
C86 H86 0.9300 . ?
C86 C87 1.411(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.411(6) . ?
C88 H88 0.9300 . ?
C88 C89 1.411(6) . ?
C89 C90 1.434(3) . ?
C90 H90 0.9300 . ?
C90 C91 1.434(3) . ?
C91 C95 1.395(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.395(6) . ?
C93 H93 0.9300 . ?
C93 C94 1.394(6) . ?
C94 H94 0.9300 . ?
C94 C95 1.395(6) . ?
C95 C96 1.434(3) . ?
C97 C98 1.500(5) . ?
C98 C99 1.395(13) . ?
C98 C103 1.391(15) . ?
C99 H99 0.9300 . ?
C99 C100 1.389(15) . ?
C100 C101 1.387(15) . ?
C100 C104 1.510(15) . ?
C101 H101 0.9300 . ?
C101 C102 1.448(14) . ?
C102 C103 1.388(14) . ?
C103 H103 0.9300 . ?
C105 H10C 0.9700 . ?
C105 H10D 0.9700 . ?
C105 C106 1.533(2) . ?
C106 C107 1.430(3) . ?
C106 C119 1.430(3) . ?
C107 C108 1.40(2) . ?
C107 C112 1.392(10) . ?
C108 H108 0.9300 . ?
C108 C109 1.36(3) . ?
C109 H109 0.9300 . ?
C109 C110 1.46(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.42(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.42(2) . ?
C112 C113 1.430(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.430(3) . ?
C114 C115 1.46(2) . ?
C114 C119 1.452(11) . ?
C115 H115 0.9300 . ?
C115 C116 1.30(2) . ?
C116 H116 0.9300 . ?
C116 C117 1.41(2) . ?
C117 H117 0.9300 . ?
C117 C118 1.38(3) . ?
C118 H118 0.9300 . ?
C118 C119 1.386(19) . ?
C120 C121 1.500(5) . ?
C121 C122 1.402(5) . ?
C121 C126 1.402(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.402(5) . ?
C123 C124 1.402(5) . ?
C124 H124 0.9300 . ?
C124 C125 1.402(5) . ?
C125 C126 1.402(5) . ?
C125 C127 1.510(15) . ?
C126 H126 0.9300 . ?
C128 H12A 0.9700 . ?
C128 H12B 0.9700 . ?
C128 C129 1.533(2) . ?
C129 C130 1.47(2) . ?
C129 C142 1.46(2) . ?
C130 C131 1.4007(17) . ?
C130 C135 1.4007(18) . ?
C131 H131 0.9300 . ?
C131 C132 1.4007(17) . ?
C132 H132 0.9300 . ?
C132 C133 1.4006(17) . ?
C133 H133 0.9300 . ?
C133 C134 1.4005(14) . ?
C134 H134 0.9300 . ?
C134 C135 1.4006(17) . ?
C135 C136 1.32(3) . ?
C136 H136 0.9300 . ?
C136 C137 1.42(3) . ?
C137 C138 1.412(7) . ?
C137 C142 1.412(7) . ?
C138 H138 0.9300 . ?
C138 C139 1.412(7) . ?
C139 H139 0.9300 . ?
C139 C140 1.412(7) . ?
C140 H140 0.9300 . ?
C140 C141 1.412(7) . ?
C141 H141 0.9300 . ?
C141 C142 1.412(7) . ?
C143 C144 1.43624(14) . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C145 H14D 0.9600 . ?
C145 H14E 0.9600 . ?
C145 H14F 0.9600 . ?
C146 H14G 0.9600 . ?
C146 H14H 0.9600 . ?
C146 H14I 0.9600 . ?
O29 C157 1.666(8) . ?
N9 C156 1.550(8) . ?
N9 C157 1.164(8) . ?
N9 C158 1.550(8) . ?
C155 H15A 0.9601 . ?
C155 H15B 0.9598 . ?
C155 H15C 0.8628 . ?
C155 C157 1.4362(2) . ?
C156 H15D 0.9598 . ?
C156 H15E 0.9718 . ?
C156 H15F 0.9600 . ?
C158 H15G 0.9600 . ?
C158 H15H 0.9600 . ?
C158 H15I 0.9600 . ?
O30 C147 1.615(17) . ?
C147 N12 1.0970 . ?
C147 C148 1.4362 . ?
N12 C149 1.61(2) . ?
N12 C150 1.525(15) . ?
C148 H14J 0.9603 . ?
C148 H14K 0.9596 . ?
C148 H14L 0.9602 . ?
C149 H14M 0.9599 . ?
C149 H14N 0.8364 . ?
C149 H14O 0.9603 . ?
C150 H15J 0.9600 . ?
C150 H15K 0.9600 . ?
C150 H15L 0.9600 . ?
C31 H31A 0.9601 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9602 . ?
C31 C154 1.4362(3) . ?
N11 C151 1.435(10) . ?
N11 C152 1.51(3) . ?
N11 C154 1.23(3) . ?
C151 H15M 0.9605 . ?
C151 H15N 0.9602 . ?
C151 H15O 0.9184 . ?
C152 H15P 0.9600 . ?
C152 H15Q 0.9600 . ?
C152 H15R 0.9600 . ?
O153 C154 1.40(3) . ?

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 C1 25.1(3) . . ?
O1 Sm1 C24 106.4(3) . . ?
O1 Sm1 C104 85.4(3) . 2_666 ?
O1 Sm1 O3 114.1(3) . . ?
O2 Sm1 O1 51.3(3) . . ?
O2 Sm1 O24 125.8(3) . 2_666 ?
O2 Sm1 O25 133.2(3) . 2_666 ?
O2 Sm1 C1 26.3(3) . . ?
O2 Sm1 C24 77.6(3) . . ?
O2 Sm1 C104 135.3(3) . 2_666 ?
O2 Sm1 O3 69.5(3) . . ?
O4 Sm1 O1 95.7(3) . . ?
O4 Sm1 O2 87.1(3) . . ?
O4 Sm1 O24 136.5(3) . 2_666 ?
O4 Sm1 O25 84.2(3) . 2_666 ?
O4 Sm1 C1 93.0(3) . . ?
O4 Sm1 C24 25.1(3) . . ?
O4 Sm1 C104 110.4(3) . 2_666 ?
O4 Sm1 O3 51.4(3) . . ?
O5 Sm1 O1 171.3(3) . . ?
O5 Sm1 O2 137.0(3) . . ?
O5 Sm1 O4 83.1(3) . . ?
O5 Sm1 O8 77.2(3) . . ?
O5 Sm1 O24 87.5(3) . 2_666 ?
O5 Sm1 O25 87.3(3) . 2_666 ?
O5 Sm1 C1 163.3(3) . . ?
O5 Sm1 C24 76.0(3) . . ?
O5 Sm1 C104 87.0(3) . 2_666 ?
O5 Sm1 O3 71.9(3) . . ?
O8 Sm1 O1 110.0(3) . . ?
O8 Sm1 O2 75.8(3) . . ?
O8 Sm1 O4 127.1(3) . . ?
O8 Sm1 O24 91.4(3) . 2_666 ?
O8 Sm1 O25 142.0(3) . 2_666 ?
O8 Sm1 C1 92.5(3) . . ?
O8 Sm1 C24 102.1(3) . . ?
O8 Sm1 C104 116.9(3) . 2_666 ?
O8 Sm1 O3 75.8(3) . . ?
O24 Sm1 O1 87.5(3) 2_666 . ?
O24 Sm1 O25 52.9(2) 2_666 2_666 ?
O24 Sm1 C1 106.2(3) 2_666 . ?
O24 Sm1 C24 155.6(3) 2_666 . ?
O24 Sm1 C104 26.4(3) 2_666 2_666 ?
O24 Sm1 O3 157.5(3) 2_666 . ?
O25 Sm1 O1 83.9(3) 2_666 . ?
O25 Sm1 C1 108.5(3) 2_666 . ?
O25 Sm1 C24 107.7(3) 2_666 . ?
O25 Sm1 C104 26.5(3) 2_666 2_666 ?
O25 Sm1 O3 132.0(3) 2_666 . ?
C1 Sm1 C24 93.6(4) . . ?
C104 Sm1 C1 109.6(3) 2_666 . ?
C104 Sm1 C24 132.7(3) 2_666 . ?
O3 Sm1 C1 93.0(3) . . ?
O3 Sm1 C24 26.3(3) . . ?
O3 Sm1 C104 152.7(3) . 2_666 ?
O6 Sm2 O8 67.8(3) . . ?
O6 Sm2 O10 70.3(3) . . ?
O6 Sm2 H10B 66.5 . . ?
O6 Sm2 O11 134.2(3) . . ?
O6 Sm2 H11B 116.5 . . ?
O6 Sm2 O22 140.5(3) . 2_676 ?
O6 Sm2 O23 145.2(3) . 2_676 ?
O6 Sm2 C127 151.9(3) . 2_676 ?
O7 Sm2 O6 81.2(3) . . ?
O7 Sm2 O8 46.7(2) . . ?
O7 Sm2 O10 74.0(3) . . ?
O7 Sm2 H10B 97.0 . . ?
O7 Sm2 O11 73.5(3) . . ?
O7 Sm2 H11B 69.7 . . ?
O7 Sm2 O22 85.8(3) . 2_676 ?
O7 Sm2 O23 132.2(3) . 2_676 ?
O7 Sm2 C127 109.8(3) . 2_676 ?
O8 Sm2 H10B 124.8 . . ?
O8 Sm2 H11B 51.0 . . ?
O9 Sm2 O6 72.6(4) . . ?
O9 Sm2 O7 145.9(3) . . ?
O9 Sm2 O8 133.6(3) . . ?
O9 Sm2 O10 76.8(4) . . ?
O9 Sm2 H10B 52.8 . . ?
O9 Sm2 O11 140.5(4) . . ?
O9 Sm2 H11B 142.0 . . ?
O9 Sm2 O22 100.5(4) . 2_676 ?
O9 Sm2 O23 72.9(4) . 2_676 ?
O9 Sm2 C127 86.0(4) . 2_676 ?
O9 Sm2 O3 81.6(3) . . ?
O10 Sm2 O8 110.0(3) . . ?
O10 Sm2 H10B 24.0 . . ?
O10 Sm2 H11B 141.0 . . ?
O10 Sm2 C127 87.5(4) . 2_676 ?
H10B Sm2 H11B 164.9 . . ?
O11 Sm2 O8 67.1(3) . . ?
O11 Sm2 O10 133.9(3) . . ?
O11 Sm2 H10B 152.7 . . ?
O11 Sm2 H11B 18.2 . . ?
O11 Sm2 O22 75.6(3) . 2_676 ?
O11 Sm2 O23 74.4(3) . 2_676 ?
O11 Sm2 C127 73.8(3) . 2_676 ?
O22 Sm2 O8 125.3(3) 2_676 . ?
O22 Sm2 O10 70.2(3) 2_676 . ?
O22 Sm2 H10B 78.3 2_676 . ?
O22 Sm2 H11B 93.2 2_676 . ?
O22 Sm2 O23 52.2(3) 2_676 2_676 ?
O22 Sm2 C127 26.1(3) 2_676 2_676 ?
O23 Sm2 O8 139.3(3) 2_676 . ?
O23 Sm2 O10 105.8(3) 2_676 . ?
O23 Sm2 H10B 95.7 2_676 . ?
O23 Sm2 H11B 88.7 2_676 . ?
O23 Sm2 C127 26.1(3) 2_676 2_676 ?
C127 Sm2 O8 138.6(3) 2_676 . ?
C127 Sm2 H10B 86.1 2_676 . ?
C127 Sm2 H11B 91.6 2_676 . ?
O3 Sm2 O6 84.1(3) . . ?
O3 Sm2 O7 117.5(3) . . ?
O3 Sm2 O8 71.5(2) . . ?
O3 Sm2 O10 150.4(3) . . ?
O3 Sm2 H10B 130.6 . . ?
O3 Sm2 O11 75.0(3) . . ?
O3 Sm2 H11B 64.0 . . ?
O3 Sm2 O22 134.4(3) . 2_676 ?
O3 Sm2 O23 86.6(3) . 2_676 ?
O3 Sm2 C127 111.1(3) . 2_676 ?
O13 Sm3 O14 84.5(3) 1_556 2_676 ?
O13 Sm3 O15 82.9(3) 1_556 2_676 ?
O13 Sm3 O16 165.3(3) 1_556 . ?
O13 Sm3 O17 142.6(3) 1_556 . ?
O13 Sm3 O18 81.7(3) 1_556 . ?
O13 Sm3 O19 73.0(2) 1_556 . ?
O13 Sm3 O20 78.7(3) 1_556 . ?
O13 Sm3 C153 80.2(3) 1_556 2_676 ?
O13 Sm3 C81 168.1(3) 1_556 . ?
O13 Sm3 C97 75.2(3) 1_556 . ?
O14 Sm3 O15 54.7(3) 2_676 2_676 ?
O14 Sm3 O16 87.8(3) 2_676 . ?
O14 Sm3 O17 123.5(3) 2_676 . ?
O14 Sm3 O19 154.8(3) 2_676 . ?
O14 Sm3 C153 27.9(3) 2_676 2_676 ?
O14 Sm3 C81 105.4(3) 2_676 . ?
O14 Sm3 C97 154.6(3) 2_676 . ?
O15 Sm3 O16 82.5(3) 2_676 . ?
O15 Sm3 O17 132.5(3) 2_676 . ?
O15 Sm3 O19 130.6(2) 2_676 . ?
O15 Sm3 C153 27.1(3) 2_676 2_676 ?
O15 Sm3 C81 108.1(3) 2_676 . ?
O15 Sm3 C97 106.8(3) 2_676 . ?
O16 Sm3 O19 116.6(3) . . ?
O16 Sm3 C153 87.1(3) . 2_676 ?
O16 Sm3 C81 25.9(3) . . ?
O16 Sm3 C97 108.3(3) . . ?
O17 Sm3 O16 51.4(3) . . ?
O17 Sm3 O19 73.4(3) . . ?
O17 Sm3 C153 136.4(3) . 2_676 ?
O17 Sm3 C81 25.6(3) . . ?
O17 Sm3 C97 81.6(3) . . ?
O18 Sm3 O14 137.2(3) . 2_676 ?
O18 Sm3 O15 83.4(3) . 2_676 ?
O18 Sm3 O16 95.7(3) . . ?
O18 Sm3 O17 89.9(3) . . ?
O18 Sm3 O19 51.5(2) . . ?
O18 Sm3 C153 109.5(3) . 2_676 ?
O18 Sm3 C81 94.7(3) . . ?
O18 Sm3 C97 25.6(3) . . ?
O19 Sm3 C153 148.7(3) . 2_676 ?
O19 Sm3 C81 95.9(3) . . ?
O19 Sm3 C97 25.9(3) . . ?
O20 Sm3 O14 89.0(3) . 2_676 ?
O20 Sm3 O15 140.8(3) . 2_676 ?
O20 Sm3 O16 113.7(3) . . ?
O20 Sm3 O17 77.6(3) . . ?
O20 Sm3 O18 127.1(3) . . ?
O20 Sm3 O19 75.8(2) . . ?
O20 Sm3 C153 114.8(3) . 2_676 ?
O20 Sm3 C81 94.7(3) . . ?
O20 Sm3 C97 101.6(3) . . ?
C153 Sm3 C81 111.6(4) 2_676 . ?
C153 Sm3 C97 130.6(3) 2_676 . ?
C81 Sm3 C97 96.8(4) . . ?
O12 Sm4 O20 67.9(3) 1_556 . ?
O12 Sm4 O21 83.4(3) 1_556 . ?
O12 Sm4 O27 70.9(3) 1_556 . ?
O12 Sm4 O28 131.6(3) 1_556 . ?
O12 Sm4 O32 141.5(3) 1_556 2_666 ?
O12 Sm4 O33 147.5(3) 1_556 2_666 ?
O12 Sm4 C54 154.5(3) 1_556 2_666 ?
O19 Sm4 O12 80.8(3) . 1_556 ?
O19 Sm4 O20 71.9(2) . . ?
O19 Sm4 O21 118.5(3) . . ?
O19 Sm4 O27 148.4(3) . . ?
O19 Sm4 O28 74.6(3) . . ?
O19 Sm4 O32 136.2(3) . 2_666 ?
O19 Sm4 O33 85.9(3) . 2_666 ?
O19 Sm4 C54 111.3(3) . 2_666 ?
O20 Sm4 C54 136.4(3) . 2_666 ?
O21 Sm4 O20 47.2(2) . . ?
O21 Sm4 O27 72.6(3) . . ?
O21 Sm4 O28 73.3(3) . . ?
O21 Sm4 O32 85.3(3) . 2_666 ?
O21 Sm4 O33 128.8(3) . 2_666 ?
O21 Sm4 C54 108.0(3) . 2_666 ?
O26 Sm4 O12 74.5(3) . 1_556 ?
O26 Sm4 O19 83.7(3) . . ?
O26 Sm4 O20 137.7(3) . . ?
O26 Sm4 O21 145.8(3) . . ?
O26 Sm4 O27 75.6(4) . . ?
O26 Sm4 O28 140.6(3) . . ?
O26 Sm4 O32 95.9(3) . 2_666 ?
O26 Sm4 O33 74.7(3) . 2_666 ?
O26 Sm4 C54 84.4(3) . 2_666 ?
O27 Sm4 O20 108.4(3) . . ?
O27 Sm4 C54 90.4(3) . 2_666 ?
O28 Sm4 O20 65.1(2) . . ?
O28 Sm4 O27 135.4(3) . . ?
O28 Sm4 O32 78.9(3) . 2_666 ?
O28 Sm4 O33 71.4(3) . 2_666 ?
O28 Sm4 C54 73.9(3) . 2_666 ?
O32 Sm4 O20 125.8(3) 2_666 . ?
O32 Sm4 O27 70.6(3) 2_666 . ?
O32 Sm4 O33 52.5(3) 2_666 2_666 ?
O32 Sm4 C54 26.3(3) 2_666 2_666 ?
O33 Sm4 O20 134.8(3) 2_666 . ?
O33 Sm4 O27 110.7(3) 2_666 . ?
O33 Sm4 C54 26.2(3) 2_666 2_666 ?
C1 O1 Sm1 91.3(5) . . ?
C1 O2 Sm1 97.3(6) . . ?
C24 O4 Sm1 102.4(6) . . ?
C74 O5 Sm1 142.1(7) . . ?
C74 O6 Sm2 133.8(6) . . ?
C47 O7 Sm2 108.5(6) . . ?
Sm1 O8 Sm2 103.8(3) . . ?
C47 O8 Sm1 170.0(8) . . ?
C47 O8 Sm2 85.6(6) . . ?
C70 O9 Sm2 152.7(9) . . ?
Sm2 O10 H10A 112.4 . . ?
Sm2 O10 H10B 76.5 . . ?
H10A O10 H10B 94.2 . . ?
Sm2 O11 H11A 119.7 . . ?
Sm2 O11 H11B 89.4 . . ?
H11A O11 H11B 103.8 . . ?
C8 O12 Sm4 139.1(8) . 1_554 ?
C8 O13 Sm3 140.1(8) . 1_554 ?
C153 O14 Sm3 92.6(6) . 2_676 ?
C153 O15 Sm3 92.7(7) . 2_676 ?
C81 O16 Sm3 93.2(6) . . ?
C81 O17 Sm3 97.0(6) . . ?
C97 O18 Sm3 100.7(6) . . ?
Sm4 O19 Sm3 107.2(3) . . ?
C97 O19 Sm3 86.9(5) . . ?
C97 O19 Sm4 158.7(7) . . ?
Sm3 O20 Sm4 103.8(3) . . ?
C120 O20 Sm3 168.6(7) . . ?
C120 O20 Sm4 87.5(6) . . ?
C120 O21 Sm4 106.9(7) . . ?
C127 O22 Sm2 93.6(7) . 2_676 ?
C127 O23 Sm2 92.5(7) . 2_676 ?
C104 O24 Sm1 93.6(6) . 2_666 ?
C104 O25 Sm1 92.3(6) . 2_666 ?
C143 O26 Sm4 155.8(8) . . ?
Sm4 O27 H27A 86.0 . . ?
Sm4 O27 H27B 88.2 . . ?
H27A O27 H27B 86.1 . . ?
Sm4 O28 H28A 110.8 . . ?
Sm4 O28 H28B 110.9 . . ?
H28A O28 H28B 103.2 . . ?
C54 O32 Sm4 93.0(7) . 2_666 ?
C54 O33 Sm4 92.4(7) . 2_666 ?
C4 N1 H1 119.2 . . ?
C4 N1 C9 121.7(2) . . ?
C9 N1 H1 119.2 . . ?
C29 N2 H2 117.1 . . ?
C29 N2 C32 125.9(3) . . ?
C32 N2 H2 117.1 . . ?
C50 N3 H3 118.2 . . ?
C50 N3 C55 123.6(5) . . ?
C55 N3 H3 118.2 . . ?
C79 N5 H5 108.1 . . ?
C79 N5 C82 120.8(4) . . ?
C82 N5 H5 108.7 . . ?
C123 N6 H6 118.3 . . ?
C123 N6 C128 123.3(4) . . ?
C128 N6 H6 118.3 . . ?
C102 N7 H7 119.0 . . ?
C102 N7 C105 122.1(5) . . ?
C105 N7 H7 119.0 . . ?
C143 N8 C145 120.5(12) . . ?
C143 N8 C146 120.9(10) . . ?
C145 N8 C146 118.6(14) . . ?
C70 N10 C72 125.3(16) . . ?
C70 N10 C73 120.0(12) . . ?
C72 N10 C73 114.3(17) . . ?
O1 C1 Sm1 63.7(4) . . ?
O1 C1 O2 119.9(7) . . ?
O1 C1 C2 123.7(8) . . ?
O2 C1 Sm1 56.4(5) . . ?
O2 C1 C2 116.2(8) . . ?
C2 C1 Sm1 172.6(7) . . ?
C3 C2 C1 117.7(5) . . ?
C7 C2 C1 119.9(5) . . ?
C7 C2 C3 122.4(3) . . ?
C2 C3 C4 119.2(2) . . ?
N1 C4 C3 117.45(19) . . ?
N1 C4 C5 122.4(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 H5A 120.6 . . ?
C4 C5 C6 118.9(2) . . ?
C6 C5 H5A 120.6 . . ?
C5 C6 C7 122.7(3) . . ?
C5 C6 C8 117.9(5) . . ?
C7 C6 C8 119.4(5) . . ?
C2 C7 C6 116.7(3) . . ?
C2 C7 H7A 121.7 . . ?
C6 C7 H7A 121.7 . . ?
O12 C8 C6 117.5(9) . . ?
O13 C8 O12 123.7(11) . . ?
O13 C8 C6 118.7(10) . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 109.1(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C11 C10 C9 120.1(8) . . ?
C23 C10 C9 117.6(8) . . ?
C23 C10 C11 122.1(11) . . ?
C10 C11 C16 115.4(16) . . ?
C12 C11 C10 124.4(16) . . ?
C12 C11 C16 120.0(18) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 121(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 117.8 . . ?
C15 C14 C13 124(2) . . ?
C15 C14 H14 117.8 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 119(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 117.3(19) . . ?
C17 C16 C11 121.5(17) . . ?
C17 C16 C15 121.1(18) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(18) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 C23 123(2) . . ?
C19 C18 C23 117.1(19) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 122(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117(2) . . ?
C22 C21 H21 121.4 . . ?
C21 C22 H22 117.8 . . ?
C21 C22 C23 124(2) . . ?
C23 C22 H22 117.8 . . ?
C10 C23 C18 118.5(16) . . ?
C22 C23 C10 122.9(16) . . ?
C22 C23 C18 118.3(19) . . ?
O4 C24 Sm1 52.5(4) . . ?
O4 C24 C25 117.8(8) . . ?
O4 C24 O3 122.8(6) . . ?
C25 C24 Sm1 170.2(7) . . ?
O3 C24 Sm1 70.2(4) . . ?
O3 C24 C25 119.4(8) . . ?
C26 C25 C24 123.4(5) . . ?
C26 C25 C30 118.3(2) . . ?
C30 C25 C24 118.3(5) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 C153 122.2(5) . . ?
C28 C27 C153 117.5(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
N2 C29 C28 122.55(19) . . ?
N2 C29 C30 119.8(2) . . ?
C30 C29 C28 117.7(2) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 C25 122.8(2) . . ?
C29 C30 H30 118.6 . . ?
O14 C153 Sm3 59.5(6) . 2_676 ?
O14 C153 C27 119.7(9) . . ?
O15 C153 Sm3 60.2(6) . 2_676 ?
O15 C153 O14 118.9(10) . . ?
O15 C153 C27 121.3(9) . . ?
C27 C153 Sm3 172.5(9) . 2_676 ?
N2 C32 H32A 109.1 . . ?
N2 C32 H32B 109.1 . . ?
N2 C32 C33 112.5(4) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C34 C33 C32 123.6(4) . . ?
C46 C33 C32 116.4(5) . . ?
C46 C33 C34 120.0(6) . . ?
C33 C34 C35 120.3(9) . . ?
C33 C34 C39 120.5(6) . . ?
C35 C34 C39 119.0(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.8(18) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(19) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 118.6 . . ?
C38 C37 C36 122.8(17) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(17) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 117.7(9) . . ?
C38 C39 C40 121.7(11) . . ?
C40 C39 C34 120.5(7) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 119.3(10) . . ?
C40 C41 C46 120.3(8) . . ?
C42 C41 C46 118.1(11) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 C41 118(2) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 H43 118.6 . . ?
C42 C43 C44 123(2) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122(2) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(19) . . ?
C46 C45 H45 120.7 . . ?
C33 C46 C41 118.1(7) . . ?
C33 C46 C45 123.3(11) . . ?
C45 C46 C41 117.8(10) . . ?
O7 C47 O8 118.8(9) . . ?
O7 C47 C48 121.7(10) . . ?
O8 C47 C48 119.1(10) . . ?
C49 C48 C47 116.6(10) . . ?
C49 C48 C53 121.7(9) . . ?
C53 C48 C47 121.7(10) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.1(9) . . ?
C50 C49 H49 119.9 . . ?
N3 C50 C49 117.7(8) . . ?
N3 C50 C51 121.9(9) . . ?
C49 C50 C51 120.0(7) . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.9(10) . . ?
C52 C51 H51 121.1 . . ?
C51 C52 C54 118.7(11) . . ?
C53 C52 C51 122.7(11) . . ?
C53 C52 C54 118.6(11) . . ?
C48 C53 H53 121.2 . . ?
C52 C53 C48 117.6(11) . . ?
C52 C53 H53 121.2 . . ?
O32 C54 Sm4 60.7(6) . 2_666 ?
O32 C54 C52 118.7(10) . . ?
O33 C54 Sm4 61.5(6) . 2_666 ?
O33 C54 O32 122.2(10) . . ?
O33 C54 C52 119.1(11) . . ?
C52 C54 Sm4 179.2(8) . 2_666 ?
N3 C55 H55A 109.7 . . ?
N3 C55 H55B 109.7 . . ?
N3 C55 C56 110.0(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C57 C56 C55 122.8(4) . . ?
C57 C56 C69 118.7(3) . . ?
C69 C56 C55 118.5(3) . . ?
C58 C57 C56 120.9(6) . . ?
C58 C57 C62 117.3(6) . . ?
C62 C57 C56 121.8(5) . . ?
C57 C58 H58 118.1 . . ?
C57 C58 C59 123.7(12) . . ?
C59 C58 H58 118.1 . . ?
C58 C59 H59 121.6 . . ?
C60 C59 C58 116.9(15) . . ?
C60 C59 H59 121.6 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.3(15) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.7(12) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 C63 117.3(4) . . ?
C61 C62 C57 120.9(6) . . ?
C61 C62 C63 121.7(6) . . ?
C62 C63 H63 117.9 . . ?
C64 C63 C62 124.1(3) . . ?
C64 C63 H63 117.9 . . ?
C63 C64 C69 115.9(3) . . ?
C65 C64 C63 121.7(9) . . ?
C65 C64 C69 122.4(9) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 C64 122.5(17) . . ?
C66 C65 H65 118.8 . . ?
C65 C66 H66 121.7 . . ?
C65 C66 C67 117(2) . . ?
C67 C66 H66 121.7 . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122(2) . . ?
C68 C67 H67 118.8 . . ?
C67 C68 H68 119.3 . . ?
C67 C68 C69 121.4(16) . . ?
C69 C68 H68 119.3 . . ?
C56 C69 C68 123.3(8) . . ?
C64 C69 C56 122.1(3) . . ?
C64 C69 C68 114.5(8) . . ?
O9 C70 N10 114.0(9) . . ?
O9 C70 C71 131.0(7) . . ?
N10 C70 C71 115.0(8) . . ?
C70 C71 H71A 110.7 . . ?
C70 C71 H71B 108.8 . . ?
C70 C71 H71C 108.9 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.4 . . ?
H71B C71 H71C 109.5 . . ?
N10 C72 H72A 106.4 . . ?
N10 C72 H72B 126.1 . . ?
N10 C72 H72C 108.1 . . ?
H72A C72 H72B 96.0 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.3 . . ?
N10 C73 H73A 109.5 . . ?
N10 C73 H73B 109.5 . . ?
N10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O5 C74 O6 124.6(7) . . ?
O5 C74 C75 118.0(9) . . ?
O6 C74 C75 117.3(8) . . ?
C76 C75 C74 122.0(5) . . ?
C76 C75 C80 121.4(3) . . ?
C80 C75 C74 116.6(5) . . ?
C75 C76 H76 121.2 . . ?
C75 C76 C77 117.6(3) . . ?
C77 C76 H76 121.2 . . ?
C76 C77 C78 121.1(3) . . ?
C76 C77 C81 119.5(5) . . ?
C78 C77 C81 118.9(5) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.7(3) . . ?
C79 C78 H78 119.6 . . ?
N5 C79 C78 121.7(2) . . ?
N5 C79 C80 120.1(2) . . ?
C78 C79 C80 118.3(2) . . ?
C75 C80 C79 120.6(3) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
O16 C81 Sm3 60.9(4) . . ?
O16 C81 C77 123.4(9) . . ?
O17 C81 Sm3 57.4(4) . . ?
O17 C81 O16 118.0(7) . . ?
O17 C81 C77 118.1(9) . . ?
C77 C81 Sm3 175.4(7) . . ?
N5 C82 H82A 109.6 . . ?
N5 C82 H82B 109.6 . . ?
N5 C82 C96 110.4(4) . . ?
H82A C82 H82B 108.1 . . ?
C96 C82 H82A 109.6 . . ?
C96 C82 H82B 109.6 . . ?
C91 C83 H83 122.3 . . ?
C91 C83 C92 115.4(13) . . ?
C92 C83 H83 122.3 . . ?
C85 C84 C96 125.0(7) . . ?
C89 C84 C85 116.5(7) . . ?
C89 C84 C96 118.5(5) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(14) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 118.5 . . ?
C85 C86 C87 122.9(17) . . ?
C87 C86 H86 118.5 . . ?
C86 C87 H87 121.9 . . ?
C88 C87 C86 116.2(16) . . ?
C88 C87 H87 121.9 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 120.9(14) . . ?
C89 C88 H88 119.5 . . ?
C84 C89 C90 115.5(5) . . ?
C88 C89 C84 122.5(8) . . ?
C88 C89 C90 121.5(8) . . ?
C89 C90 H90 117.3 . . ?
C91 C90 C89 125.4(5) . . ?
C91 C90 H90 117.3 . . ?
C83 C91 C90 119.5(7) . . ?
C83 C91 C95 121.9(7) . . ?
C95 C91 C90 117.9(5) . . ?
C83 C92 H92 118.5 . . ?
C83 C92 C93 123.1(17) . . ?
C93 C92 H92 118.5 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.3(15) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 121.4 . . ?
C93 C94 C95 117.3(12) . . ?
C95 C94 H94 121.4 . . ?
C91 C95 C96 116.7(5) . . ?
C94 C95 C91 121.3(7) . . ?
C94 C95 C96 121.9(7) . . ?
C84 C96 C82 119.3(4) . . ?
C95 C96 C82 115.7(4) . . ?
C95 C96 C84 124.7(5) . . ?
O18 C97 Sm3 53.7(4) . . ?
O18 C97 C98 117.6(9) . . ?
O19 C97 Sm3 67.2(5) . . ?
O19 C97 O18 120.8(8) . . ?
O19 C97 C98 121.5(9) . . ?
C98 C97 Sm3 170.1(7) . . ?
C99 C98 C97 121.2(9) . . ?
C103 C98 C97 118.1(9) . . ?
C103 C98 C99 120.7(9) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 119.8(10) . . ?
C100 C99 H99 120.1 . . ?
C99 C100 C104 121.0(10) . . ?
C101 C100 C99 120.1(10) . . ?
C101 C100 C104 118.7(10) . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.6(9) . . ?
C102 C101 H101 119.7 . . ?
N7 C102 C101 119.1(8) . . ?
C103 C102 N7 123.3(9) . . ?
C103 C102 C101 117.5(7) . . ?
C98 C103 H103 119.4 . . ?
C102 C103 C98 121.2(10) . . ?
C102 C103 H103 119.4 . . ?
O24 C104 Sm1 60.0(6) . 2_666 ?
O24 C104 O25 121.2(10) . . ?
O24 C104 C100 119.4(10) . . ?
O25 C104 Sm1 61.2(6) . 2_666 ?
O25 C104 C100 119.4(10) . . ?
C100 C104 Sm1 176.7(9) . 2_666 ?
N7 C105 H10C 109.5 . . ?
N7 C105 H10D 109.5 . . ?
N7 C105 C106 110.7(2) . . ?
H10C C105 H10D 108.1 . . ?
C106 C105 H10C 109.5 . . ?
C106 C105 H10D 109.5 . . ?
C107 C106 C105 121.4(6) . . ?
C119 C106 C105 119.4(4) . . ?
C119 C106 C107 119.2(5) . . ?
C108 C107 C106 120.1(10) . . ?
C112 C107 C106 121.1(6) . . ?
C112 C107 C108 118.8(8) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 C107 120.8(17) . . ?
C109 C108 H108 119.6 . . ?
C108 C109 H109 119.1 . . ?
C108 C109 C110 122(2) . . ?
C110 C109 H109 119.1 . . ?
C109 C110 H110 121.1 . . ?
C111 C110 C109 118(2) . . ?
C111 C110 H110 121.1 . . ?
C110 C111 H111 121.0 . . ?
C110 C111 C112 118.0(17) . . ?
C112 C111 H111 121.0 . . ?
C107 C112 C111 122.7(9) . . ?
C107 C112 C113 120.8(4) . . ?
C111 C112 C113 116.4(9) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 C112 119.3(5) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 C115 118.9(10) . . ?
C113 C114 C119 119.4(7) . . ?
C119 C114 C115 121.6(8) . . ?
C114 C115 H115 120.7 . . ?
C116 C115 C114 118.6(16) . . ?
C116 C115 H115 120.7 . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120(2) . . ?
C117 C116 H116 119.9 . . ?
C116 C117 H117 118.2 . . ?
C118 C117 C116 124(2) . . ?
C118 C117 H117 118.2 . . ?
C117 C118 H118 120.4 . . ?
C117 C118 C119 119.3(15) . . ?
C119 C118 H118 120.4 . . ?
C106 C119 C114 119.7(4) . . ?
C118 C119 C106 124.3(8) . . ?
C118 C119 C114 115.9(8) . . ?
O20 C120 C121 120.3(10) . . ?
O21 C120 O20 118.4(8) . . ?
O21 C120 C121 121.4(10) . . ?
C122 C121 C120 118.2(8) . . ?
C126 C121 C120 121.1(8) . . ?
C126 C121 C122 120.7(9) . . ?
C121 C122 H122 119.5 . . ?
C121 C122 C123 121.1(9) . . ?
C123 C122 H122 119.5 . . ?
N6 C123 C122 123.7(6) . . ?
N6 C123 C124 119.2(6) . . ?
C124 C123 C122 117.1(8) . . ?
C123 C124 H124 118.7 . . ?
C125 C124 C123 122.7(8) . . ?
C125 C124 H124 118.7 . . ?
C124 C125 C126 119.1(9) . . ?
C124 C125 C127 119.4(8) . . ?
C126 C125 C127 121.3(8) . . ?
C121 C126 C125 119.1(9) . . ?
C121 C126 H126 120.5 . . ?
C125 C126 H126 120.5 . . ?
O22 C127 Sm2 60.3(6) . 2_676 ?
O22 C127 C125 120.6(10) . . ?
O23 C127 Sm2 61.4(6) . 2_676 ?
O23 C127 O22 121.7(11) . . ?
O23 C127 C125 117.7(10) . . ?
C125 C127 Sm2 174.5(10) . 2_676 ?
N6 C128 H12A 109.8 . . ?
N6 C128 H12B 109.8 . . ?
N6 C128 C129 109.2(4) . . ?
H12A C128 H12B 108.3 . . ?
C129 C128 H12A 109.8 . . ?
C129 C128 H12B 109.8 . . ?
C130 C129 C128 120.1(15) . . ?
C142 C129 C128 120.7(14) . . ?
C142 C129 C130 119.1(8) . . ?
C131 C130 C129 119.7(13) . . ?
C135 C130 C129 117.6(12) . . ?
C135 C130 C131 122.7(18) . . ?
C130 C131 H131 122.9 . . ?
C130 C131 C132 114.1(18) . . ?
C132 C131 H131 122.9 . . ?
C131 C132 H132 117.5 . . ?
C133 C132 C131 125.1(18) . . ?
C133 C132 H132 117.5 . . ?
C132 C133 H133 121.1 . . ?
C132 C133 C134 117.9(16) . . ?
C134 C133 H133 121.1 . . ?
C133 C134 H134 121.1 . . ?
C135 C134 C133 117.8(14) . . ?
C135 C134 H134 121.1 . . ?
C134 C135 C130 120.7(17) . . ?
C136 C135 C130 121.7(16) . . ?
C136 C135 C134 117.5(14) . . ?
C135 C136 H136 117.6 . . ?
C135 C136 C137 124.8(19) . . ?
C137 C136 H136 117.6 . . ?
C138 C137 C136 121.3(16) . . ?
C138 C137 C142 121.2(19) . . ?
C142 C137 C136 117.5(16) . . ?
C137 C138 H138 119.1 . . ?
C139 C138 C137 121.7(19) . . ?
C139 C138 H138 119.1 . . ?
C138 C139 H139 123.5 . . ?
C140 C139 C138 113.1(17) . . ?
C140 C139 H139 123.5 . . ?
C139 C140 H140 115.8 . . ?
C139 C140 C141 128.5(17) . . ?
C141 C140 H140 115.8 . . ?
C140 C141 H141 122.6 . . ?
C140 C141 C142 114.8(17) . . ?
C142 C141 H141 122.6 . . ?
C137 C142 C129 119.1(13) . . ?
C141 C142 C129 120.5(13) . . ?
C141 C142 C137 120.1(18) . . ?
O26 C143 C144 122.9(7) . . ?
N8 C143 O26 117.7(7) . . ?
N8 C143 C144 119.3(8) . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
N8 C145 H14D 109.5 . . ?
N8 C145 H14E 109.5 . . ?
N8 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
N8 C146 H14G 109.5 . . ?
N8 C146 H14H 109.5 . . ?
N8 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C157 N9 C156 97.7(11) . . ?
C157 N9 C158 132.8(13) . . ?
C158 N9 C156 129.3(13) . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 105.2 . . ?
H15B C155 H15C 104.9 . . ?
C157 C155 H15A 109.4 . . ?
C157 C155 H15B 109.1 . . ?
C157 C155 H15C 118.4 . . ?
N9 C156 H15D 109.8 . . ?
N9 C156 H15E 119.7 . . ?
N9 C156 H15F 109.0 . . ?
H15D C156 H15E 114.4 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 92.7 . . ?
N9 C157 O29 100.3(9) . . ?
N9 C157 C155 149.4(9) . . ?
C155 C157 O29 110.3(6) . . ?
N9 C158 H15G 109.5 . . ?
N9 C158 H15H 109.5 . . ?
N9 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
N12 C147 O30 101.1(11) . . ?
N12 C147 C148 144.2 . . ?
C148 C147 O30 114.4(11) . . ?
C147 N12 C149 106.5(13) . . ?
C147 N12 C150 132.0(14) . . ?
C150 N12 C149 121.4(15) . . ?
C147 C148 H14J 109.5 . . ?
C147 C148 H14K 109.5 . . ?
C147 C148 H14L 109.4 . . ?
H14J C148 H14K 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.4 . . ?
N12 C149 H14M 108.7 . . ?
N12 C149 H14N 138.1 . . ?
N12 C149 H14O 110.3 . . ?
H14M C149 H14N 92.1 . . ?
H14M C149 H14O 109.4 . . ?
H14N C149 H14O 95.4 . . ?
N12 C150 H15J 109.5 . . ?
N12 C150 H15K 109.5 . . ?
N12 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C154 C31 H31A 109.0 . . ?
C154 C31 H31B 108.5 . . ?
C154 C31 H31C 110.9 . . ?
C151 N11 C152 126(3) . . ?
C154 N11 C151 121(3) . . ?
C154 N11 C152 112.6(19) . . ?
N11 C151 H15M 109.7 . . ?
N11 C151 H15N 107.2 . . ?
N11 C151 H15O 118.7 . . ?
H15M C151 H15N 109.4 . . ?
H15M C151 H15O 120.7 . . ?
H15N C151 H15O 87.6 . . ?
N11 C152 H15P 109.5 . . ?
N11 C152 H15Q 109.5 . . ?
N11 C152 H15R 109.5 . . ?
H15P C152 H15Q 109.5 . . ?
H15P C152 H15R 109.5 . . ?
H15Q C152 H15R 109.5 . . ?
N11 C154 C31 109(3) . . ?
N11 C154 O153 123.1(17) . . ?
O153 C154 C31 128(3) . . ?
Sm2 O3 Sm1 107.3(3) . . ?
C24 O3 Sm1 83.4(5) . . ?
C24 O3 Sm2 162.0(7) . . ?

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 C1 O2 5.2(13) . . . . ?
Sm1 O1 C1 C2 179.9(10) . . . . ?
Sm1 O2 C1 O1 -5.6(14) . . . . ?
Sm1 O2 C1 C2 179.4(8) . . . . ?
Sm1 O4 C24 C25 178.4(8) . . . . ?
Sm1 O4 C24 O3 -1.3(14) . . . . ?
Sm1 O5 C74 O6 -37(2) . . . . ?
Sm1 O5 C74 C75 143.8(8) . . . . ?
Sm1 O8 C47 O7 -165(4) . . . . ?
Sm1 O8 C47 C48 22(6) . . . . ?
Sm1 O24 C104 O25 0.5(13) 2_666 . . . ?
Sm1 O24 C104 C100 -176.3(10) 2_666 . . . ?
Sm1 O25 C104 O24 -0.5(12) 2_666 . . . ?
Sm1 O25 C104 C100 176.3(10) 2_666 . . . ?
Sm1 C24 O3 Sm2 128(2) . . . . ?
Sm2 O6 C74 O5 -3(2) . . . . ?
Sm2 O6 C74 C75 176.1(5) . . . . ?
Sm2 O7 C47 O8 7.4(14) . . . . ?
Sm2 O7 C47 C48 179.9(10) . . . . ?
Sm2 O8 C47 O7 -5.9(11) . . . . ?
Sm2 O8 C47 C48 -178.6(11) . . . . ?
Sm2 O9 C70 N10 -165.1(16) . . . . ?
Sm2 O9 C70 C71 14(3) . . . . ?
Sm2 O22 C127 O23 -2.4(14) 2_676 . . . ?
Sm2 O22 C127 C125 173.8(11) 2_676 . . . ?
Sm2 O23 C127 O22 2.4(14) 2_676 . . . ?
Sm2 O23 C127 C125 -173.9(11) 2_676 . . . ?
Sm3 O13 C8 O12 -22(2) 1_554 . . . ?
Sm3 O13 C8 C6 157.4(7) 1_554 . . . ?
Sm3 O14 C153 O15 10.1(12) 2_676 . . . ?
Sm3 O14 C153 C27 -171.4(10) 2_676 . . . ?
Sm3 O15 C153 O14 -10.0(12) 2_676 . . . ?
Sm3 O15 C153 C27 171.5(10) 2_676 . . . ?
Sm3 O16 C81 O17 6.7(14) . . . . ?
Sm3 O16 C81 C77 178.3(10) . . . . ?
Sm3 O17 C81 O16 -6.9(14) . . . . ?
Sm3 O17 C81 C77 -179.0(9) . . . . ?
Sm3 O18 C97 O19 -3.7(12) . . . . ?
Sm3 O18 C97 C98 174.4(8) . . . . ?
Sm3 O19 C97 O18 3.3(11) . . . . ?
Sm3 O19 C97 C98 -174.8(10) . . . . ?
Sm3 O20 C120 O21 -175(3) . . . . ?
Sm3 O20 C120 C121 5(5) . . . . ?
Sm4 O12 C8 O13 -11(2) 1_554 . . . ?
Sm4 O12 C8 C6 169.0(6) 1_554 . . . ?
Sm4 O19 C97 Sm3 132.3(18) . . . . ?
Sm4 O19 C97 O18 135.6(15) . . . . ?
Sm4 O19 C97 C98 -43(2) . . . . ?
Sm4 O20 C120 O21 -2.8(10) . . . . ?
Sm4 O20 C120 C121 177.6(10) . . . . ?
Sm4 O21 C120 O20 3.4(12) . . . . ?
Sm4 O21 C120 C121 -177.0(9) . . . . ?
Sm4 O26 C143 N8 -158.7(17) . . . . ?
Sm4 O26 C143 C144 18(3) . . . . ?
Sm4 O32 C54 O33 -2.0(12) 2_666 . . . ?
Sm4 O32 C54 C52 -179.4(9) 2_666 . . . ?
Sm4 O33 C54 O32 2.0(12) 2_666 . . . ?
Sm4 O33 C54 C52 179.3(9) 2_666 . . . ?
O1 C1 C2 C3 176.7(10) . . . . ?
O1 C1 C2 C7 -4.3(15) . . . . ?
O2 C1 C2 C3 -8.4(13) . . . . ?
O2 C1 C2 C7 170.6(9) . . . . ?
O4 C24 C25 C26 171.9(10) . . . . ?
O4 C24 C25 C30 -10.6(15) . . . . ?
O4 C24 O3 Sm1 1.1(12) . . . . ?
O4 C24 O3 Sm2 129.1(18) . . . . ?
O5 C74 C75 C76 173.4(8) . . . . ?
O5 C74 C75 C80 -6.1(13) . . . . ?
O6 C74 C75 C76 -6.0(13) . . . . ?
O6 C74 C75 C80 174.4(8) . . . . ?
O7 C47 C48 C49 23.2(19) . . . . ?
O7 C47 C48 C53 -158.8(13) . . . . ?
O8 C47 C48 C49 -164.4(12) . . . . ?
O8 C47 C48 C53 13.6(19) . . . . ?
O18 C97 C98 C99 160.7(11) . . . . ?
O18 C97 C98 C103 -20.5(16) . . . . ?
O19 C97 C98 C99 -21.2(17) . . . . ?
O19 C97 C98 C103 157.6(11) . . . . ?
O20 C120 C121 C122 -153.8(13) . . . . ?
O20 C120 C121 C126 26.0(19) . . . . ?
O21 C120 C121 C122 27(2) . . . . ?
O21 C120 C121 C126 -153.5(13) . . . . ?
N1 C4 C5 C6 -179.5(2) . . . . ?
N1 C9 C10 C11 -95.1(11) . . . . ?
N1 C9 C10 C23 89.9(11) . . . . ?
N2 C29 C30 C25 -179.8(8) . . . . ?
N2 C32 C33 C34 101.4(7) . . . . ?
N2 C32 C33 C46 -78.9(11) . . . . ?
N3 C50 C51 C52 -173.5(12) . . . . ?
N3 C55 C56 C57 -88.5(8) . . . . ?
N3 C55 C56 C69 93.7(6) . . . . ?
N5 C79 C80 C75 177.3(2) . . . . ?
N5 C82 C96 C84 -106.4(7) . . . . ?
N5 C82 C96 C95 79.8(7) . . . . ?
N6 C123 C124 C125 177.7(13) . . . . ?
N6 C128 C129 C130 -99.3(13) . . . . ?
N6 C128 C129 C142 77.4(16) . . . . ?
N7 C102 C103 C98 178.7(11) . . . . ?
N7 C105 C106 C107 63.1(10) . . . . ?
N7 C105 C106 C119 -114.0(7) . . . . ?
C1 C2 C3 C4 -178.9(6) . . . . ?
C1 C2 C7 C6 179.6(6) . . . . ?
C2 C3 C4 N1 177.2(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C4 N1 C9 C10 -168.4(3) . . . . ?
C4 C5 C6 C7 2.8(4) . . . . ?
C4 C5 C6 C8 -175.5(6) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
C5 C6 C8 O12 176.7(8) . . . . ?
C5 C6 C8 O13 -3.1(14) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C7 C6 C8 O12 -1.7(13) . . . . ?
C7 C6 C8 O13 178.5(9) . . . . ?
C8 C6 C7 C2 177.2(6) . . . . ?
C9 N1 C4 C3 175.1(2) . . . . ?
C9 N1 C4 C5 -7.4(4) . . . . ?
C9 C10 C11 C12 11(2) . . . . ?
C9 C10 C11 C16 -175.0(12) . . . . ?
C9 C10 C23 C18 174.6(12) . . . . ?
C9 C10 C23 C22 -11(2) . . . . ?
C10 C11 C12 C13 176.3(16) . . . . ?
C10 C11 C16 C15 179.9(15) . . . . ?
C10 C11 C16 C17 0(2) . . . . ?
C11 C10 C23 C18 0(2) . . . . ?
C11 C10 C23 C22 174.2(16) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C11 C16 C17 C18 1(3) . . . . ?
C12 C11 C16 C15 -6(3) . . . . ?
C12 C11 C16 C17 174.0(17) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C14 C15 C16 C11 7(3) . . . . ?
C14 C15 C16 C17 -173.2(19) . . . . ?
C15 C16 C17 C18 -178.9(18) . . . . ?
C16 C11 C12 C13 3(3) . . . . ?
C16 C17 C18 C19 -176.7(17) . . . . ?
C16 C17 C18 C23 -2(3) . . . . ?
C17 C18 C19 C20 176.5(19) . . . . ?
C17 C18 C23 C10 1(3) . . . . ?
C17 C18 C23 C22 -173.4(18) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C19 C18 C23 C10 176.4(15) . . . . ?
C19 C18 C23 C22 2(3) . . . . ?
C19 C20 C21 C22 4(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C10 -176.6(17) . . . . ?
C21 C22 C23 C18 -2(3) . . . . ?
C23 C10 C11 C12 -174.1(16) . . . . ?
C23 C10 C11 C16 0(2) . . . . ?
C23 C18 C19 C20 1(3) . . . . ?
C24 C25 C26 C27 176.4(9) . . . . ?
C24 C25 C30 C29 -177.5(9) . . . . ?
C25 C24 O3 Sm1 -178.6(10) . . . . ?
C25 C24 O3 Sm2 -51(3) . . . . ?
C25 C26 C27 C28 1.0(13) . . . . ?
C25 C26 C27 C153 -177.8(9) . . . . ?
C26 C25 C30 C29 0.1(13) . . . . ?
C26 C27 C28 C29 0.2(13) . . . . ?
C26 C27 C153 O14 -10.1(17) . . . . ?
C26 C27 C153 O15 168.3(10) . . . . ?
C27 C28 C29 N2 179.7(8) . . . . ?
C27 C28 C29 C30 -1.1(12) . . . . ?
C28 C27 C153 O14 171.1(10) . . . . ?
C28 C27 C153 O15 -10.5(16) . . . . ?
C28 C29 C30 C25 1.0(13) . . . . ?
C29 N2 C32 C33 127.5(7) . . . . ?
C30 C25 C26 C27 -1.1(12) . . . . ?
C153 C27 C28 C29 179.0(9) . . . . ?
C32 N2 C29 C28 8.2(12) . . . . ?
C32 N2 C29 C30 -171.0(8) . . . . ?
C32 C33 C34 C35 -4.5(14) . . . . ?
C32 C33 C34 C39 170.1(10) . . . . ?
C32 C33 C46 C41 -179.7(13) . . . . ?
C32 C33 C46 C45 11(2) . . . . ?
C33 C34 C35 C36 174.4(14) . . . . ?
C33 C34 C39 C38 -169.9(13) . . . . ?
C33 C34 C39 C40 7(2) . . . . ?
C34 C33 C46 C41 0(2) . . . . ?
C34 C33 C46 C45 -169.3(16) . . . . ?
C34 C35 C36 C37 -5(3) . . . . ?
C34 C39 C40 C41 5(3) . . . . ?
C35 C34 C39 C38 5(2) . . . . ?
C35 C34 C39 C40 -177.9(16) . . . . ?
C35 C36 C37 C38 5(3) . . . . ?
C36 C37 C38 C39 -1(3) . . . . ?
C37 C38 C39 C34 -4(3) . . . . ?
C37 C38 C39 C40 178.3(19) . . . . ?
C38 C39 C40 C41 -178.1(18) . . . . ?
C39 C34 C35 C36 0(2) . . . . ?
C39 C40 C41 C42 -176.7(19) . . . . ?
C39 C40 C41 C46 -14(3) . . . . ?
C40 C41 C42 C43 178(2) . . . . ?
C40 C41 C46 C33 12(3) . . . . ?
C40 C41 C46 C45 -178.0(18) . . . . ?
C41 C42 C43 C44 -9(4) . . . . ?
C42 C41 C46 C33 174.7(16) . . . . ?
C42 C41 C46 C45 -15(3) . . . . ?
C42 C43 C44 C45 3(4) . . . . ?
C43 C44 C45 C46 -3(4) . . . . ?
C44 C45 C46 C33 179.0(19) . . . . ?
C44 C45 C46 C41 10(3) . . . . ?
C46 C33 C34 C35 175.8(14) . . . . ?
C46 C33 C34 C39 -9.6(17) . . . . ?
C46 C41 C42 C43 15(3) . . . . ?
C47 C48 C49 C50 176.7(12) . . . . ?
C47 C48 C53 C52 -178.9(12) . . . . ?
C48 C49 C50 N3 175.3(12) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C49 C48 C53 C52 -1(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 N3 C55 C56 159.3(10) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C50 C51 C52 C54 179.3(12) . . . . ?
C51 C52 C53 C48 3(2) . . . . ?
C51 C52 C54 O32 18.1(17) . . . . ?
C51 C52 C54 O33 -159.3(12) . . . . ?
C53 C48 C49 C50 -1(2) . . . . ?
C53 C52 C54 O32 -160.8(11) . . . . ?
C53 C52 C54 O33 21.7(17) . . . . ?
C54 C52 C53 C48 -178.6(11) . . . . ?
C55 N3 C50 C49 -171.7(11) . . . . ?
C55 N3 C50 C51 1.3(19) . . . . ?
C55 C56 C57 C58 6.5(14) . . . . ?
C55 C56 C57 C62 -174.4(6) . . . . ?
C55 C56 C69 C64 174.7(5) . . . . ?
C55 C56 C69 C68 -8.5(11) . . . . ?
C56 C57 C58 C59 174.5(15) . . . . ?
C56 C57 C62 C61 -178.6(10) . . . . ?
C56 C57 C62 C63 -2.4(12) . . . . ?
C57 C56 C69 C64 -3.1(9) . . . . ?
C57 C56 C69 C68 173.6(10) . . . . ?
C57 C58 C59 C60 4(3) . . . . ?
C57 C62 C63 C64 1.3(10) . . . . ?
C58 C57 C62 C61 0.6(16) . . . . ?
C58 C57 C62 C63 176.7(10) . . . . ?
C58 C59 C60 C61 0(3) . . . . ?
C59 C60 C61 C62 -4(3) . . . . ?
C60 C61 C62 C57 3(2) . . . . ?
C60 C61 C62 C63 -172.6(13) . . . . ?
C61 C62 C63 C64 177.4(10) . . . . ?
C62 C57 C58 C59 -5(2) . . . . ?
C62 C63 C64 C65 179.3(10) . . . . ?
C62 C63 C64 C69 -1.1(10) . . . . ?
C63 C64 C65 C66 174.5(14) . . . . ?
C63 C64 C69 C56 2.0(9) . . . . ?
C63 C64 C69 C68 -175.1(9) . . . . ?
C64 C65 C66 C67 3(3) . . . . ?
C65 C64 C69 C56 -178.4(10) . . . . ?
C65 C64 C69 C68 4.6(14) . . . . ?
C65 C66 C67 C68 -2(3) . . . . ?
C66 C67 C68 C69 2(3) . . . . ?
C67 C68 C69 C56 -179.9(13) . . . . ?
C67 C68 C69 C64 -3(2) . . . . ?
C69 C56 C57 C58 -175.8(11) . . . . ?
C69 C56 C57 C62 3.4(11) . . . . ?
C69 C64 C65 C66 -5(2) . . . . ?
C72 N10 C70 O9 172.0(17) . . . . ?
C72 N10 C70 C71 -7(2) . . . . ?
C73 N10 C70 O9 -1(2) . . . . ?
C73 N10 C70 C71 179.9(14) . . . . ?
C74 C75 C76 C77 176.3(6) . . . . ?
C74 C75 C80 C79 -177.3(6) . . . . ?
C75 C76 C77 C78 5.1(4) . . . . ?
C75 C76 C77 C81 176.7(7) . . . . ?
C76 C75 C80 C79 3.1(4) . . . . ?
C76 C77 C78 C79 -5.2(4) . . . . ?
C76 C77 C81 O16 7.2(16) . . . . ?
C76 C77 C81 O17 178.8(9) . . . . ?
C77 C78 C79 N5 -176.3(2) . . . . ?
C77 C78 C79 C80 4.0(4) . . . . ?
C78 C77 C81 O16 179.0(10) . . . . ?
C78 C77 C81 O17 -9.5(15) . . . . ?
C78 C79 C80 C75 -3.0(3) . . . . ?
C79 N5 C82 C96 168.7(3) . . . . ?
C80 C75 C76 C77 -4.1(4) . . . . ?
C81 C77 C78 C79 -176.9(6) . . . . ?
C82 N5 C79 C78 171.1(4) . . . . ?
C82 N5 C79 C80 -9.2(5) . . . . ?
C83 C91 C95 C94 -7(2) . . . . ?
C83 C91 C95 C96 175.3(13) . . . . ?
C83 C92 C93 C94 2(3) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C84 C89 C90 C91 8.4(11) . . . . ?
C85 C84 C89 C88 -5.4(16) . . . . ?
C85 C84 C89 C90 -177.7(11) . . . . ?
C85 C84 C96 C82 -2.4(14) . . . . ?
C85 C84 C96 C95 170.8(12) . . . . ?
C85 C86 C87 C88 -3(3) . . . . ?
C86 C87 C88 C89 0(3) . . . . ?
C87 C88 C89 C84 4(2) . . . . ?
C87 C88 C89 C90 176.0(14) . . . . ?
C88 C89 C90 C91 -164.0(12) . . . . ?
C89 C84 C85 C86 3(2) . . . . ?
C89 C84 C96 C82 178.0(6) . . . . ?
C89 C84 C96 C95 -8.8(11) . . . . ?
C89 C90 C91 C83 177.2(12) . . . . ?
C89 C90 C91 C95 -12.1(15) . . . . ?
C90 C91 C95 C94 -177.7(12) . . . . ?
C90 C91 C95 C96 4.8(14) . . . . ?
C91 C83 C92 C93 -7(3) . . . . ?
C91 C95 C96 C82 178.6(8) . . . . ?
C91 C95 C96 C84 5.2(12) . . . . ?
C92 C83 C91 C90 -179.7(15) . . . . ?
C92 C83 C91 C95 10(2) . . . . ?
C92 C93 C94 C95 1(3) . . . . ?
C93 C94 C95 C91 1(2) . . . . ?
C93 C94 C95 C96 178.6(14) . . . . ?
C94 C95 C96 C82 1.1(13) . . . . ?
C94 C95 C96 C84 -172.3(11) . . . . ?
C96 C84 C85 C86 -176.9(14) . . . . ?
C96 C84 C89 C88 174.2(11) . . . . ?
C96 C84 C89 C90 1.9(10) . . . . ?
C97 C98 C99 C100 -179.6(11) . . . . ?
C97 C98 C103 C102 -179.7(11) . . . . ?
C98 C99 C100 C101 -3.3(19) . . . . ?
C98 C99 C100 C104 -179.3(11) . . . . ?
C99 C98 C103 C102 -0.8(19) . . . . ?
C99 C100 C101 C102 4.1(19) . . . . ?
C99 C100 C104 O24 -4.3(19) . . . . ?
C99 C100 C104 O25 178.8(11) . . . . ?
C100 C101 C102 N7 179.5(11) . . . . ?
C100 C101 C102 C103 -3.3(18) . . . . ?
C101 C100 C104 O24 179.6(12) . . . . ?
C101 C100 C104 O25 2.8(18) . . . . ?
C101 C102 C103 C98 1.6(18) . . . . ?
C102 N7 C105 C106 177.8(8) . . . . ?
C103 C98 C99 C100 1.6(18) . . . . ?
C104 C100 C101 C102 -179.8(11) . . . . ?
C105 N7 C102 C101 159.8(11) . . . . ?
C105 N7 C102 C103 -17.3(17) . . . . ?
C105 C106 C107 C108 7.5(13) . . . . ?
C105 C106 C107 C112 -174.7(6) . . . . ?
C105 C106 C119 C114 172.4(5) . . . . ?
C105 C106 C119 C118 -12.0(11) . . . . ?
C106 C107 C108 C109 175.8(16) . . . . ?
C106 C107 C112 C111 179.6(12) . . . . ?
C106 C107 C112 C113 4.2(11) . . . . ?
C107 C106 C119 C114 -4.8(8) . . . . ?
C107 C106 C119 C118 170.8(10) . . . . ?
C107 C108 C109 C110 4(3) . . . . ?
C107 C112 C113 C114 -8.4(10) . . . . ?
C108 C107 C112 C111 -2.5(18) . . . . ?
C108 C107 C112 C113 -178.0(11) . . . . ?
C108 C109 C110 C111 -1(4) . . . . ?
C109 C110 C111 C112 -3(3) . . . . ?
C110 C111 C112 C107 5(3) . . . . ?
C110 C111 C112 C113 -179.2(16) . . . . ?
C111 C112 C113 C114 175.9(11) . . . . ?
C112 C107 C108 C109 -2(2) . . . . ?
C112 C113 C114 C115 -177.8(10) . . . . ?
C112 C113 C114 C119 6.0(9) . . . . ?
C113 C114 C115 C116 178.2(14) . . . . ?
C113 C114 C119 C106 0.6(9) . . . . ?
C113 C114 C119 C118 -175.4(9) . . . . ?
C114 C115 C116 C117 3(3) . . . . ?
C115 C114 C119 C106 -175.6(10) . . . . ?
C115 C114 C119 C118 8.5(15) . . . . ?
C115 C116 C117 C118 -4(3) . . . . ?
C116 C117 C118 C119 7(3) . . . . ?
C117 C118 C119 C106 175.2(13) . . . . ?
C117 C118 C119 C114 -9(2) . . . . ?
C119 C106 C107 C108 -175.3(11) . . . . ?
C119 C106 C107 C112 2.5(9) . . . . ?
C119 C114 C115 C116 -6(2) . . . . ?
C120 C121 C122 C123 177.4(14) . . . . ?
C120 C121 C126 C125 -178.8(12) . . . . ?
C121 C122 C123 N6 -179.2(13) . . . . ?
C121 C122 C123 C124 5(2) . . . . ?
C122 C121 C126 C125 1(2) . . . . ?
C122 C123 C124 C125 -6(2) . . . . ?
C123 N6 C128 C129 -168.7(13) . . . . ?
C123 C124 C125 C126 5(2) . . . . ?
C123 C124 C125 C127 -179.9(14) . . . . ?
C124 C125 C126 C121 -2(2) . . . . ?
C124 C125 C127 O22 13(2) . . . . ?
C124 C125 C127 O23 -170.9(13) . . . . ?
C126 C121 C122 C123 -2(2) . . . . ?
C126 C125 C127 O22 -172.1(13) . . . . ?
C126 C125 C127 O23 4(2) . . . . ?
C127 C125 C126 C121 -177.3(13) . . . . ?
C128 N6 C123 C122 -4.7(19) . . . . ?
C128 N6 C123 C124 171.3(12) . . . . ?
C128 C129 C130 C131 -4(2) . . . . ?
C128 C129 C130 C135 175.1(14) . . . . ?
C128 C129 C142 C137 -171.8(14) . . . . ?
C128 C129 C142 C141 2(2) . . . . ?
C129 C130 C131 C132 -179.1(18) . . . . ?
C129 C130 C135 C134 -175.5(16) . . . . ?
C129 C130 C135 C136 0(3) . . . . ?
C130 C129 C142 C137 5(2) . . . . ?
C130 C129 C142 C141 178.6(17) . . . . ?
C130 C131 C132 C133 2(3) . . . . ?
C130 C135 C136 C137 -1(4) . . . . ?
C131 C130 C135 C134 3(3) . . . . ?
C131 C130 C135 C136 179(2) . . . . ?
C131 C132 C133 C134 -11(3) . . . . ?
C132 C133 C134 C135 16(2) . . . . ?
C133 C134 C135 C130 -13(3) . . . . ?
C133 C134 C135 C136 172.1(18) . . . . ?
C134 C135 C136 C137 174.4(18) . . . . ?
C135 C130 C131 C132 2(3) . . . . ?
C135 C136 C137 C138 -174(2) . . . . ?
C135 C136 C137 C142 4(3) . . . . ?
C136 C137 C138 C139 -174(2) . . . . ?
C136 C137 C142 C129 -6(3) . . . . ?
C136 C137 C142 C141 -179.6(19) . . . . ?
C137 C138 C139 C140 -7(3) . . . . ?
C138 C137 C142 C129 172.0(17) . . . . ?
C138 C137 C142 C141 -2(3) . . . . ?
C138 C139 C140 C141 0(3) . . . . ?
C139 C140 C141 C142 6(3) . . . . ?
C140 C141 C142 C129 -178.4(16) . . . . ?
C140 C141 C142 C137 -5(3) . . . . ?
C142 C129 C130 C131 179.4(18) . . . . ?
C142 C129 C130 C135 -2(3) . . . . ?
C142 C137 C138 C139 8(3) . . . . ?
C145 N8 C143 O26 174.4(14) . . . . ?
C145 N8 C143 C144 -3(2) . . . . ?
C146 N8 C143 O26 -3(2) . . . . ?
C146 N8 C143 C144 179.9(13) . . . . ?
C156 N9 C157 O29 -178.0(15) . . . . ?
C156 N9 C157 C155 4(5) . . . . ?
C158 N9 C157 O29 6(4) . . . . ?
C158 N9 C157 C155 -172(3) . . . . ?
O30 C147 N12 C149 -177.5(13) . . . . ?
O30 C147 N12 C150 6(4) . . . . ?
C148 C147 N12 C149 -5(5) . . . . ?
C148 C147 N12 C150 179(3) . . . . ?
C151 N11 C154 C31 -1(4) . . . . ?
C151 N11 C154 O153 175(2) . . . . ?
C152 N11 C154 C31 -180(2) . . . . ?
C152 N11 C154 O153 -3(4) . . . . ?
O3 C24 C25 C26 -8.4(15) . . . . ?
O3 C24 C25 C30 169.1(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 162 24 ' '
2 0.000 0.000 0.500 477 153 ' '
3 0.034 0.196 0.771 12 0 ' '
4 0.211 0.393 0.985 64 15 ' '
5 0.262 0.731 0.479 46 8 ' '
6 0.738 0.269 0.521 46 8 ' '
7 0.788 0.607 1.015 64 15 ' '
8 0.965 0.804 0.229 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
