#------------------------------------------------------------------------------
#$Date: 2026-03-17 01:01:54 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305105 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720711.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_7720711
loop_
_publ_author_name
'Zhai, Zhi-Min'
'Bao, Song-Song'
'Xu, Yan'
'Qian, Teng'
'Zheng, Li-Min'
_publ_section_title
;
 Chiral inversion of macroscopic helical structures in coordination
 polymers induced by lanthanide ions †
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03094C
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C81 H119 N9 O27 P9 Sm3, C81 H118 N9 O27 P9 Sm3, 4(N O3), 16(O H2), (O H3)'
_chemical_formula_sum            'C162 H272 N22 O83 P18 Sm6'
_chemical_formula_weight         5315.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.552(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.080(5)
_cell_length_b                   24.524(7)
_cell_length_c                   26.270(8)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.677
_cell_measurement_theta_min      2.392
_cell_volume                     10969(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87562
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.778
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.504
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Flack x determined using 10522 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2620
_refine_ls_number_reflns         41337
_refine_ls_number_restraints     2284
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+135.0045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                30880
_reflns_number_total             41337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03094c2.cif
_cod_data_source_block           R-Sm-2'
_cod_original_cell_volume        10969(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7720711
_shelx_shelxl_version_number     2014/7
_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_min   0.497
_shelx_estimated_absorpt_t_max   0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.47150(6) 0.27017(4) 0.48790(3) 0.0174(2) Uani 1 1 d . U . . .
Sm2 Sm 0.50527(6) 0.43528(4) 0.49004(3) 0.01777(19) Uani 1 1 d . U . . .
Sm3 Sm 0.53546(5) 0.60358(4) 0.50267(4) 0.0193(2) Uani 1 1 d . U . . .
Sm4 Sm 0.00530(7) 0.35916(4) 1.00454(4) 0.0268(2) Uani 1 1 d . U . . .
Sm5 Sm -0.01633(6) 0.52370(4) 1.01203(4) 0.0192(2) Uani 1 1 d . U . . .
Sm6 Sm -0.02292(5) 0.68780(4) 1.01655(3) 0.0195(2) Uani 1 1 d . . . . .
P1 P 0.3879(3) 0.38694(18) 0.56219(17) 0.0198(9) Uani 1 1 d . U . . .
P2 P 0.3729(3) 0.3621(2) 0.40219(17) 0.0223(9) Uani 1 1 d . U . . .
P3 P 0.6356(3) 0.31337(19) 0.46632(18) 0.0221(9) Uani 1 1 d . U . . .
P4 P 0.6393(3) 0.48235(18) 0.56856(17) 0.0197(9) Uani 1 1 d . U . . .
P5 P 0.3730(3) 0.55550(18) 0.46889(18) 0.0211(9) Uani 1 1 d . U . . .
P6 P 0.6234(3) 0.51745(19) 0.40905(18) 0.0234(10) Uani 1 1 d . U . . .
P7 P 0.5122(3) 0.65481(19) 0.60952(18) 0.0245(9) Uani 1 1 d . U . . .
P8 P 0.4854(3) 0.71464(18) 0.40584(17) 0.0202(9) Uani 1 1 d . U . . .
P9 P 0.7072(2) 0.6923(2) 0.51533(17) 0.0213(9) Uani 1 1 d . U . . .
P10 P 0.1385(3) 0.2637(2) 1.0767(3) 0.0450(14) Uani 1 1 d . U . . .
P11 P 0.1052(3) 0.3136(2) 0.91365(19) 0.0255(10) Uani 1 1 d . . . . .
P12 P -0.1119(3) 0.4288(2) 1.08909(18) 0.0238(10) Uani 1 1 d . U . . .
P13 P -0.1153(3) 0.41718(19) 0.92645(19) 0.0240(10) Uani 1 1 d . U . . .
P14 P 0.1536(3) 0.4737(2) 1.03539(19) 0.0265(10) Uani 1 1 d . U . . .
P15 P -0.1960(2) 0.6028(2) 1.01041(17) 0.0224(9) Uani 1 1 d . . . . .
P16 P 0.0197(3) 0.58745(18) 0.91425(17) 0.0208(9) Uani 1 1 d . U . . .
P17 P 0.0251(3) 0.62755(19) 1.11993(18) 0.0236(9) Uani 1 1 d . U . . .
P18 P 0.1353(3) 0.74323(18) 0.99605(18) 0.0202(9) Uani 1 1 d . U . . .
C1 C 0.2821(10) 0.3932(7) 0.5482(7) 0.024(4) Uani 1 1 d . . . . .
H1A H 0.2586 0.3563 0.5461 0.029 Uiso 1 1 calc R U . . .
H1B H 0.2597 0.4127 0.5767 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1683(11) 0.4278(8) 0.4876(8) 0.034(3) Uani 1 1 d . U . . .
H2A H 0.1476 0.3898 0.4835 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1513(13) 0.4558(9) 0.4379(8) 0.043(4) Uani 1 1 d . U . . .
H3A H 0.1780 0.4367 0.4115 0.064 Uiso 1 1 calc R U . . .
H3B H 0.0945 0.4556 0.4288 0.064 Uiso 1 1 calc R U . . .
H3C H 0.1700 0.4935 0.4406 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1309(12) 0.4527(6) 0.5322(8) 0.040(3) Uani 1 1 d D U . . .
C5 C 0.1369(13) 0.5081(7) 0.5412(8) 0.045(3) Uani 1 1 d D U . . .
H5A H 0.1660 0.5302 0.5197 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1008(12) 0.5316(9) 0.5810(8) 0.050(3) Uani 1 1 d D U . . .
H6A H 0.1060 0.5698 0.5868 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0575(13) 0.5009(7) 0.6125(9) 0.050(3) Uani 1 1 d D U . . .
H7A H 0.0327 0.5171 0.6399 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0515(13) 0.4457(8) 0.6029(8) 0.049(3) Uani 1 1 d D U . . .
H8A H 0.0221 0.4237 0.6242 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0871(12) 0.4216(9) 0.5633(7) 0.045(3) Uani 1 1 d D U . . .
H9A H 0.0815 0.3836 0.5574 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3651(10) 0.3702(7) 0.3321(6) 0.020(4) Uani 1 1 d . U . . .
H10A H 0.3128 0.3576 0.3178 0.024 Uiso 1 1 calc R U . . .
H10B H 0.3704 0.4092 0.3234 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4241(11) 0.3374(7) 0.2515(7) 0.027(4) Uani 1 1 d . U . . .
H11A H 0.3729 0.3204 0.2390 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4885(13) 0.3009(9) 0.2355(9) 0.043(5) Uani 1 1 d . U . . .
H12A H 0.4871 0.3000 0.1982 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5395 0.3150 0.2495 0.065 Uiso 1 1 calc R U . . .
H12C H 0.4810 0.2640 0.2485 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4258(11) 0.3946(9) 0.2288(7) 0.037(3) Uani 1 1 d D U . . .
C14 C 0.3666(12) 0.4112(7) 0.1933(7) 0.041(3) Uani 1 1 d D U . . .
H14A H 0.3222 0.3882 0.1862 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3703(12) 0.4604(7) 0.1677(8) 0.044(3) Uani 1 1 d D U . . .
H15A H 0.3303 0.4704 0.1422 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4333(10) 0.4946(9) 0.1799(7) 0.043(3) Uani 1 1 d D U . . .
H16A H 0.4360 0.5291 0.1636 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4926(12) 0.4785(8) 0.2160(7) 0.041(3) Uani 1 1 d D U . . .
H17A H 0.5359 0.5022 0.2237 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4905(12) 0.4289(7) 0.2411(7) 0.038(3) Uani 1 1 d D U . . .
H18A H 0.5315 0.4184 0.2657 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7090(10) 0.3266(7) 0.5168(7) 0.024(2) Uani 1 1 d . U . . .
H19A H 0.7516 0.2994 0.5153 0.029 Uiso 1 1 calc R U . . .
H19B H 0.7318 0.3631 0.5116 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7423(11) 0.3124(8) 0.6115(7) 0.030(3) Uani 1 1 d . U . . .
H20A H 0.7895 0.3348 0.6051 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7654(13) 0.2520(8) 0.6113(8) 0.039(4) Uani 1 1 d . U . . .
H21A H 0.8068 0.2452 0.6385 0.059 Uiso 1 1 calc R U . . .
H21B H 0.7194 0.2296 0.6170 0.059 Uiso 1 1 calc R U . . .
H21C H 0.7846 0.2427 0.5782 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7147(11) 0.3283(7) 0.6636(7) 0.039(3) Uani 1 1 d D U . . .
C23 C 0.6613(12) 0.2965(9) 0.6884(7) 0.042(3) Uani 1 1 d D U . . .
H23A H 0.6387 0.2650 0.6720 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6413(13) 0.3108(8) 0.7371(6) 0.043(3) Uani 1 1 d D U . . .
H24A H 0.6061 0.2887 0.7543 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6733(12) 0.3578(7) 0.7606(8) 0.042(3) Uani 1 1 d D U . . .
H25A H 0.6602 0.3674 0.7939 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7245(12) 0.3907(8) 0.7352(6) 0.040(3) Uani 1 1 d D U . . .
H26A H 0.7453 0.4230 0.7510 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7450(12) 0.3761(7) 0.6866(6) 0.038(3) Uani 1 1 d D U . . .
H27A H 0.7796 0.3985 0.6692 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6174(10) 0.5027(7) 0.6325(7) 0.023(4) Uani 1 1 d . . . . .
H28A H 0.6465 0.4786 0.6577 0.028 Uiso 1 1 calc R U . . .
H28B H 0.6363 0.5404 0.6388 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5139(14) 0.5148(10) 0.6964(8) 0.047(4) Uani 1 1 d . U . . .
H29A H 0.5310 0.5535 0.7024 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5604(17) 0.4810(13) 0.7346(11) 0.074(6) Uani 1 1 d . U . . .
H30A H 0.6164 0.4847 0.7296 0.111 Uiso 1 1 calc R U . . .
H30B H 0.5507 0.4933 0.7690 0.111 Uiso 1 1 calc R U . . .
H30C H 0.5447 0.4428 0.7304 0.111 Uiso 1 1 calc R U . . .
C31 C 0.4253(13) 0.5137(7) 0.6989(7) 0.043(3) Uani 1 1 d D U . . .
C32 C 0.3792(10) 0.4690(9) 0.6842(8) 0.048(3) Uani 1 1 d D U . . .
H32A H 0.4014 0.4387 0.6680 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3000(12) 0.4689(9) 0.6933(8) 0.052(3) Uani 1 1 d D U . . .
H33A H 0.2690 0.4380 0.6834 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2649(14) 0.5127(7) 0.7165(8) 0.050(3) Uani 1 1 d D U . . .
H34A H 0.2113 0.5115 0.7237 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3112(10) 0.5582(9) 0.7287(8) 0.047(3) Uani 1 1 d D U . . .
H35A H 0.2883 0.5894 0.7431 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3905(11) 0.5589(8) 0.7203(8) 0.043(3) Uani 1 1 d D U . . .
H36A H 0.4213 0.5903 0.7291 0.052 Uiso 1 1 calc R U . . .
C37 C 0.3419(10) 0.5558(7) 0.4008(6) 0.023(4) Uani 1 1 d . U . . .
H37A H 0.3288 0.5181 0.3897 0.027 Uiso 1 1 calc R U . . .
H37B H 0.2939 0.5782 0.3949 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3917(12) 0.5672(8) 0.3136(7) 0.035(3) Uani 1 1 d . U . . .
H38A H 0.4024 0.5276 0.3082 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4516(12) 0.5995(9) 0.2854(7) 0.039(4) Uani 1 1 d . U . . .
H39A H 0.5048 0.5908 0.3000 0.059 Uiso 1 1 calc R U . . .
H39B H 0.4466 0.5897 0.2491 0.059 Uiso 1 1 calc R U . . .
H39C H 0.4418 0.6386 0.2891 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3096(13) 0.5776(7) 0.2942(8) 0.044(3) Uani 1 1 d D U . . .
C41 C 0.2750(11) 0.6289(8) 0.2988(8) 0.046(3) Uani 1 1 d D U . . .
H41A H 0.3062 0.6579 0.3132 0.056 Uiso 1 1 calc R U . . .
C42 C 0.1963(11) 0.6391(9) 0.2830(8) 0.051(3) Uani 1 1 d D U . . .
H42A H 0.1738 0.6741 0.2871 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1517(13) 0.5962(7) 0.2611(8) 0.053(3) Uani 1 1 d D U . . .
H43A H 0.0982 0.6023 0.2497 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1843(11) 0.5444(9) 0.2557(8) 0.053(3) Uani 1 1 d D U . . .
H44A H 0.1532 0.5154 0.2411 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2628(11) 0.5359(9) 0.2719(7) 0.048(3) Uani 1 1 d D U . . .
H45A H 0.2852 0.5009 0.2678 0.058 Uiso 1 1 calc R U . . .
C46 C 0.7293(11) 0.5162(8) 0.4252(8) 0.034(3) Uani 1 1 d . U . . .
H46A H 0.7466 0.4777 0.4257 0.041 Uiso 1 1 calc R U . . .
H46B H 0.7549 0.5346 0.3974 0.041 Uiso 1 1 calc R U . . .
C47 C 0.8489(11) 0.5367(9) 0.4865(8) 0.035(3) Uani 1 1 d . U . . .
H47A H 0.8619 0.4976 0.4937 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8728(12) 0.5698(9) 0.5340(8) 0.040(4) Uani 1 1 d . U . . .
H48A H 0.8436 0.5570 0.5623 0.060 Uiso 1 1 calc R U . . .
H48B H 0.9292 0.5654 0.5429 0.060 Uiso 1 1 calc R U . . .
H48C H 0.8610 0.6084 0.5274 0.060 Uiso 1 1 calc R U . . .
C49 C 0.8921(17) 0.5547(10) 0.4418(10) 0.076(5) Uani 1 1 d D U . . .
C50 C 0.8759(15) 0.6038(11) 0.4156(9) 0.078(5) Uani 1 1 d D U . . .
H50A H 0.8351 0.6268 0.4256 0.093 Uiso 1 1 calc R U . . .
C51 C 0.9190(15) 0.6195(12) 0.3749(10) 0.081(5) Uani 1 1 d D U . . .
H51A H 0.9101 0.6540 0.3590 0.097 Uiso 1 1 calc R U . . .
C52 C 0.9751(17) 0.5840(10) 0.3578(11) 0.084(5) Uani 1 1 d D U . . .
H52A H 1.0076 0.5953 0.3321 0.101 Uiso 1 1 calc R U . . .
C53 C 0.9833(17) 0.5317(11) 0.3786(10) 0.085(5) Uani 1 1 d D U . . .
H53A H 1.0161 0.5058 0.3639 0.101 Uiso 1 1 calc R U . . .
C54 C 0.9430(17) 0.5173(12) 0.4214(10) 0.081(5) Uani 1 1 d D U . . .
H54A H 0.9504 0.4822 0.4364 0.098 Uiso 1 1 calc R U . . .
C55 C 0.4176(10) 0.6783(7) 0.6263(7) 0.026(3) Uani 1 1 d . U . . .
H55A H 0.4049 0.6593 0.6578 0.032 Uiso 1 1 calc R U . . .
H55B H 0.4216 0.7177 0.6342 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2745(10) 0.6939(8) 0.6004(8) 0.032(4) Uani 1 1 d . . . . .
H56A H 0.2841 0.7329 0.6099 0.039 Uiso 1 1 calc R U . . .
C57 C 0.2446(13) 0.6652(8) 0.6461(9) 0.047(6) Uani 1 1 d . . . . .
H57A H 0.1949 0.6817 0.6543 0.070 Uiso 1 1 calc R U . . .
H57B H 0.2364 0.6265 0.6382 0.070 Uiso 1 1 calc R U . . .
H57C H 0.2834 0.6688 0.6755 0.070 Uiso 1 1 calc R U . . .
C58 C 0.2141(11) 0.6924(7) 0.5545(8) 0.047(3) Uani 1 1 d D U . . .
C59 C 0.2056(12) 0.6487(8) 0.5217(8) 0.048(3) Uani 1 1 d D U . . .
H59A H 0.2419 0.6193 0.5256 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1459(11) 0.6463(9) 0.4834(9) 0.051(3) Uani 1 1 d D U . . .
H60A H 0.1409 0.6158 0.4611 0.062 Uiso 1 1 calc R U . . .
C61 C 0.0934(12) 0.6892(8) 0.4780(9) 0.055(3) Uani 1 1 d D U . . .
H61A H 0.0506 0.6875 0.4527 0.066 Uiso 1 1 calc R U . . .
C62 C 0.1028(12) 0.7344(9) 0.5091(8) 0.053(3) Uani 1 1 d D U . . .
H62A H 0.0691 0.7650 0.5035 0.064 Uiso 1 1 calc R U . . .
C63 C 0.1614(10) 0.7349(9) 0.5483(9) 0.049(3) Uani 1 1 d D U . . .
H63A H 0.1655 0.7648 0.5712 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5594(11) 0.7194(7) 0.3605(7) 0.026(4) Uani 1 1 d . . . . .
H64A H 0.5759 0.6820 0.3520 0.032 Uiso 1 1 calc R U . . .
H64B H 0.5353 0.7362 0.3288 0.032 Uiso 1 1 calc R U . . .
C65 C 0.6991(11) 0.7457(7) 0.3442(7) 0.027(3) Uani 1 1 d . U . . .
H65A H 0.7118 0.7060 0.3421 0.033 Uiso 1 1 calc R U . . .
C66 C 0.7716(11) 0.7753(9) 0.3712(8) 0.037(4) Uani 1 1 d . U . . .
H66A H 0.8163 0.7721 0.3502 0.055 Uiso 1 1 calc R U . . .
H66B H 0.7591 0.8139 0.3758 0.055 Uiso 1 1 calc R U . . .
H66C H 0.7850 0.7585 0.4046 0.055 Uiso 1 1 calc R U . . .
C67 C 0.6771(12) 0.7661(7) 0.2905(7) 0.036(3) Uani 1 1 d D U . . .
C68 C 0.6525(12) 0.8188(7) 0.2803(7) 0.040(3) Uani 1 1 d D U . . .
H68A H 0.6430 0.8424 0.3078 0.048 Uiso 1 1 calc R U . . .
C69 C 0.6415(13) 0.8377(9) 0.2310(6) 0.045(3) Uani 1 1 d D U . . .
H69A H 0.6246 0.8742 0.2250 0.054 Uiso 1 1 calc R U . . .
C70 C 0.6544(12) 0.8048(7) 0.1901(8) 0.045(3) Uani 1 1 d D U . . .
H70A H 0.6467 0.8182 0.1562 0.053 Uiso 1 1 calc R U . . .
C71 C 0.6788(12) 0.7519(7) 0.1995(7) 0.042(3) Uani 1 1 d D U . . .
H71A H 0.6869 0.7280 0.1719 0.050 Uiso 1 1 calc R U . . .
C72 C 0.6914(12) 0.7339(8) 0.2492(6) 0.039(3) Uani 1 1 d D U . . .
H72A H 0.7106 0.6980 0.2552 0.047 Uiso 1 1 calc R U . . .
C73 C 0.7450(11) 0.7067(7) 0.5807(7) 0.027(3) Uani 1 1 d . U . . .
H73A H 0.7005 0.7072 0.6027 0.033 Uiso 1 1 calc R U . . .
H73B H 0.7806 0.6767 0.5928 0.033 Uiso 1 1 calc R U . . .
C74 C 0.8373(11) 0.7647(8) 0.6373(8) 0.034(3) Uani 1 1 d . U . . .
H74A H 0.8010 0.7627 0.6653 0.041 Uiso 1 1 calc R U . . .
C75 C 0.8775(13) 0.8218(8) 0.6400(9) 0.043(4) Uani 1 1 d . U . . .
H75A H 0.9094 0.8255 0.6725 0.065 Uiso 1 1 calc R U . . .
H75B H 0.9112 0.8256 0.6117 0.065 Uiso 1 1 calc R U . . .
H75C H 0.8371 0.8503 0.6374 0.065 Uiso 1 1 calc R U . . .
C76 C 0.8968(11) 0.7185(8) 0.6452(6) 0.040(3) Uani 1 1 d D U . . .
C77 C 0.9516(10) 0.7088(8) 0.6104(8) 0.042(3) Uani 1 1 d D U . . .
H77A H 0.9493 0.7291 0.5795 0.050 Uiso 1 1 calc R U . . .
C78 C 1.0097(11) 0.6702(7) 0.6197(8) 0.046(3) Uani 1 1 d D U . . .
H78A H 1.0477 0.6647 0.5957 0.055 Uiso 1 1 calc R U . . .
C79 C 1.0129(12) 0.6395(9) 0.6641(7) 0.048(3) Uani 1 1 d D U . . .
H79A H 1.0528 0.6129 0.6708 0.058 Uiso 1 1 calc R U . . .
C80 C 0.9570(10) 0.6481(8) 0.6983(8) 0.047(3) Uani 1 1 d D U . . .
H80A H 0.9573 0.6263 0.7282 0.057 Uiso 1 1 calc R U . . .
C81 C 0.9006(10) 0.6881(8) 0.6896(7) 0.044(3) Uani 1 1 d D U . . .
H81A H 0.8641 0.6948 0.7144 0.053 Uiso 1 1 calc R U . . .
C82 C 0.2260(13) 0.2678(9) 1.0407(10) 0.050(4) Uani 1 1 d . U . . .
H82A H 0.2087 0.2644 1.0040 0.061 Uiso 1 1 calc R U . . .
H82B H 0.2489 0.3046 1.0459 0.061 Uiso 1 1 calc R U . . .
C83 C 0.3575(13) 0.2371(9) 1.0183(11) 0.050(4) Uani 1 1 d . U . . .
H83A H 0.3380 0.2302 0.9819 0.061 Uiso 1 1 calc R U . . .
C84 C 0.4241(13) 0.1951(9) 1.0345(10) 0.057(5) Uani 1 1 d . U . . .
H84A H 0.4033 0.1580 1.0309 0.085 Uiso 1 1 calc R U . . .
H84B H 0.4676 0.1997 1.0127 0.085 Uiso 1 1 calc R U . . .
H84C H 0.4431 0.2015 1.0702 0.085 Uiso 1 1 calc R U . . .
C85 C 0.3869(14) 0.2944(9) 1.0233(7) 0.052(3) Uani 1 1 d D U . . .
C86 C 0.4127(13) 0.3182(8) 1.0702(9) 0.051(3) Uani 1 1 d D U . . .
H86A H 0.4105 0.2977 1.1008 0.062 Uiso 1 1 calc R U . . .
C87 C 0.4416(14) 0.3716(7) 1.0729(9) 0.055(3) Uani 1 1 d D U . . .
H87A H 0.4628 0.3859 1.1046 0.066 Uiso 1 1 calc R U . . .
C88 C 0.4394(14) 0.4040(10) 1.0291(8) 0.058(4) Uani 1 1 d D U . . .
H88A H 0.4564 0.4409 1.0310 0.070 Uiso 1 1 calc R U . . .
C89 C 0.4118(14) 0.3810(8) 0.9824(10) 0.060(4) Uani 1 1 d D U . . .
H89A H 0.4115 0.4023 0.9522 0.071 Uiso 1 1 calc R U . . .
C90 C 0.3844(14) 0.3271(8) 0.9794(9) 0.057(3) Uani 1 1 d D U . . .
H90A H 0.3640 0.3126 0.9475 0.068 Uiso 1 1 calc R U . . .
C91 C 0.0499(11) 0.3080(9) 0.8515(7) 0.034(5) Uani 1 1 d . . . . .
H91A H 0.0523 0.3432 0.8332 0.041 Uiso 1 1 calc R U . . .
H91B H 0.0744 0.2799 0.8308 0.041 Uiso 1 1 calc R U . . .
C92 C -0.0901(12) 0.3035(8) 0.8119(8) 0.034(5) Uani 1 1 d . . . . .
H92A H -0.1005 0.3436 0.8104 0.040 Uiso 1 1 calc R U . . .
C93 C -0.1694(11) 0.2746(9) 0.8227(8) 0.040(5) Uani 1 1 d . . . . .
H93A H -0.2083 0.2805 0.7938 0.060 Uiso 1 1 calc R U . . .
H93B H -0.1603 0.2354 0.8274 0.060 Uiso 1 1 calc R U . . .
H93C H -0.1890 0.2899 0.8537 0.060 Uiso 1 1 calc R U . . .
C94 C -0.0599(13) 0.2874(9) 0.7618(7) 0.043(3) Uani 1 1 d D U . . .
C95 C -0.0649(13) 0.3217(9) 0.7200(6) 0.045(3) Uani 1 1 d D U . . .
H95A H -0.0864 0.3572 0.7232 0.054 Uiso 1 1 calc R U . . .
C96 C -0.0395(13) 0.3057(8) 0.6736(7) 0.048(3) Uani 1 1 d D U . . .
H96A H -0.0458 0.3293 0.6449 0.057 Uiso 1 1 calc R U . . .
C97 C -0.0049(13) 0.2553(8) 0.6693(8) 0.048(3) Uani 1 1 d D U . . .
H97A H 0.0140 0.2446 0.6377 0.058 Uiso 1 1 calc R U . . .
C98 C 0.0024(13) 0.2202(9) 0.7104(6) 0.048(3) Uani 1 1 d D U . . .
H98A H 0.0272 0.1857 0.7078 0.058 Uiso 1 1 calc R U . . .
C99 C -0.0270(13) 0.2363(10) 0.7555(7) 0.046(3) Uani 1 1 d D U . . .
H99A H -0.0247 0.2114 0.7833 0.055 Uiso 1 1 calc R U . . .
C100 C -0.1270(14) 0.4230(9) 1.1588(8) 0.042(4) Uani 1 1 d . U . . .
H10C H -0.1531 0.4565 1.1699 0.050 Uiso 1 1 calc R U . . .
H10D H -0.1624 0.3919 1.1639 0.050 Uiso 1 1 calc R U . . .
C101 C -0.0650(16) 0.4249(11) 1.2477(9) 0.061(4) Uani 1 1 d . U . . .
H10E H -0.0837 0.4631 1.2525 0.073 Uiso 1 1 calc R U . . .
C102 C 0.0152(19) 0.4173(12) 1.2771(11) 0.085(7) Uani 1 1 d . U . . .
H10F H 0.0529 0.4429 1.2641 0.128 Uiso 1 1 calc R U . . .
H10G H 0.0106 0.4242 1.3135 0.128 Uiso 1 1 calc R U . . .
H10H H 0.0335 0.3799 1.2725 0.128 Uiso 1 1 calc R U . . .
C103 C -0.121(2) 0.3865(11) 1.2672(11) 0.096(6) Uani 1 1 d D U . . .
C104 C -0.106(2) 0.3301(10) 1.2748(11) 0.097(6) Uani 1 1 d D U . . .
H10I H -0.0573 0.3153 1.2669 0.116 Uiso 1 1 calc R U . . .
C105 C -0.1635(18) 0.2956(13) 1.2939(11) 0.100(6) Uani 1 1 d D U . . .
H10K H -0.1508 0.2591 1.3033 0.119 Uiso 1 1 calc R U . . .
C106 C -0.240(2) 0.3162(11) 1.2989(12) 0.102(6) Uani 1 1 d D U . . .
H10L H -0.2811 0.2925 1.3071 0.122 Uiso 1 1 calc R U . . .
C107 C -0.254(2) 0.3725(10) 1.2917(11) 0.102(6) Uani 1 1 d D U . . .
H10M H -0.3042 0.3870 1.2980 0.122 Uiso 1 1 calc R U . . .
C108 C -0.1959(18) 0.4080(13) 1.2751(11) 0.099(6) Uani 1 1 d D U . . .
H10N H -0.2069 0.4456 1.2695 0.119 Uiso 1 1 calc R U . . .
C109 C -0.2193(12) 0.4130(8) 0.9351(8) 0.031(3) Uani 1 1 d . U . . .
H10O H -0.2389 0.4504 0.9405 0.038 Uiso 1 1 calc R U . . .
H10P H -0.2465 0.3991 0.9030 0.038 Uiso 1 1 calc R U . . .
C110 C -0.3288(11) 0.3744(7) 0.9840(7) 0.029(3) Uani 1 1 d . U . . .
H11B H -0.3469 0.4121 0.9918 0.035 Uiso 1 1 calc R U . . .
C111 C -0.3431(12) 0.3386(8) 1.0303(8) 0.035(4) Uani 1 1 d . U . . .
H11C H -0.3116 0.3523 1.0605 0.052 Uiso 1 1 calc R U . . .
H11D H -0.3989 0.3397 1.0366 0.052 Uiso 1 1 calc R U . . .
H11E H -0.3278 0.3009 1.0235 0.052 Uiso 1 1 calc R U . . .
C112 C -0.3740(13) 0.3570(8) 0.9361(9) 0.049(3) Uani 1 1 d D U . . .
C113 C -0.4244(12) 0.3920(10) 0.9083(8) 0.053(3) Uani 1 1 d D U . . .
H11F H -0.4285 0.4288 0.9191 0.064 Uiso 1 1 calc R U . . .
C114 C -0.4692(14) 0.3746(9) 0.8652(9) 0.060(4) Uani 1 1 d D U . . .
H11G H -0.5037 0.3996 0.8473 0.072 Uiso 1 1 calc R U . . .
C115 C -0.4649(14) 0.3217(8) 0.8476(10) 0.063(4) Uani 1 1 d D U . . .
H11H H -0.4968 0.3094 0.8186 0.075 Uiso 1 1 calc R U . . .
C116 C -0.4123(13) 0.2874(10) 0.8742(8) 0.059(4) Uani 1 1 d D U . . .
H11I H -0.4057 0.2514 0.8619 0.071 Uiso 1 1 calc R U . . .
C117 C -0.3688(13) 0.3041(9) 0.9181(8) 0.054(3) Uani 1 1 d D U . . .
H11J H -0.3349 0.2788 0.9362 0.064 Uiso 1 1 calc R U . . .
C118 C 0.2122(11) 0.4632(7) 0.9811(7) 0.025(4) Uani 1 1 d . U . . .
H11K H 0.2539 0.4914 0.9821 0.030 Uiso 1 1 calc R U . . .
H11L H 0.2383 0.4272 0.9848 0.030 Uiso 1 1 calc R U . . .
C119 C 0.2188(11) 0.4697(9) 0.8855(8) 0.037(5) Uani 1 1 d . U . . .
H11M H 0.2636 0.4434 0.8905 0.044 Uiso 1 1 calc R U . . .
C120 C 0.2517(16) 0.5276(11) 0.8837(10) 0.067(7) Uani 1 1 d . U . . .
H12D H 0.2834 0.5355 0.9156 0.101 Uiso 1 1 calc R U . . .
H12E H 0.2845 0.5309 0.8548 0.101 Uiso 1 1 calc R U . . .
H12F H 0.2082 0.5537 0.8794 0.101 Uiso 1 1 calc R U . . .
C121 C 0.1692(16) 0.4546(10) 0.8376(10) 0.069(4) Uani 1 1 d D U . . .
C122 C 0.1871(17) 0.4092(11) 0.8100(9) 0.072(4) Uani 1 1 d D U . . .
H12G H 0.2289 0.3863 0.8230 0.086 Uiso 1 1 calc R U . . .
C123 C 0.1471(16) 0.3956(13) 0.7642(9) 0.078(4) Uani 1 1 d D U . . .
H12H H 0.1611 0.3647 0.7451 0.094 Uiso 1 1 calc R U . . .
C124 C 0.0858(18) 0.4288(11) 0.7476(11) 0.083(4) Uani 1 1 d D U . . .
H12I H 0.0540 0.4188 0.7178 0.099 Uiso 1 1 calc R U . . .
C125 C 0.0685(18) 0.4762(12) 0.7726(10) 0.083(4) Uani 1 1 d D U . . .
H12J H 0.0262 0.4988 0.7598 0.099 Uiso 1 1 calc R U . . .
C126 C 0.1137(16) 0.4902(13) 0.8163(10) 0.077(4) Uani 1 1 d D U . . .
H12K H 0.1065 0.5246 0.8318 0.092 Uiso 1 1 calc R U . . .
C127 C -0.2300(12) 0.5773(8) 1.0707(7) 0.030(3) Uani 1 1 d . U . . .
H12L H -0.1834 0.5689 1.0943 0.036 Uiso 1 1 calc R U . . .
H12M H -0.2595 0.6067 1.0864 0.036 Uiso 1 1 calc R U . . .
C128 C -0.3222(12) 0.5165(8) 1.1143(8) 0.034(3) Uani 1 1 d . U . . .
H12N H -0.2813 0.5108 1.1431 0.041 Uiso 1 1 calc R U . . .
C129 C -0.3700(12) 0.4622(8) 1.1055(9) 0.040(4) Uani 1 1 d . U . . .
H12O H -0.3344 0.4328 1.0970 0.060 Uiso 1 1 calc R U . . .
H12P H -0.3949 0.4527 1.1366 0.060 Uiso 1 1 calc R U . . .
H12Q H -0.4105 0.4671 1.0773 0.060 Uiso 1 1 calc R U . . .
C130 C -0.3736(10) 0.5639(8) 1.1275(6) 0.035(3) Uani 1 1 d D U . . .
C131 C -0.4276(10) 0.5868(7) 1.0921(7) 0.037(3) Uani 1 1 d D U . . .
H13A H -0.4327 0.5738 1.0580 0.044 Uiso 1 1 calc R U . . .
C132 C -0.4742(11) 0.6291(7) 1.1070(7) 0.040(3) Uani 1 1 d D U . . .
H13B H -0.5118 0.6451 1.0829 0.048 Uiso 1 1 calc R U . . .
C133 C -0.4666(11) 0.6484(9) 1.1568(6) 0.042(3) Uani 1 1 d D U . . .
H13C H -0.4979 0.6782 1.1662 0.050 Uiso 1 1 calc R U . . .
C134 C -0.4139(10) 0.6248(7) 1.1928(8) 0.041(3) Uani 1 1 d D U . . .
H13D H -0.4103 0.6366 1.2273 0.050 Uiso 1 1 calc R U . . .
C135 C -0.3667(11) 0.5833(7) 1.1769(7) 0.037(3) Uani 1 1 d D U . . .
H13E H -0.3282 0.5677 1.2007 0.044 Uiso 1 1 calc R U . . .
C136 C -0.0631(10) 0.5935(8) 0.8675(7) 0.030(3) Uani 1 1 d . U . . .
H13F H -0.0804 0.6320 0.8660 0.036 Uiso 1 1 calc R U . . .
H13G H -0.0461 0.5836 0.8336 0.036 Uiso 1 1 calc R U . . .
C137 C -0.2060(10) 0.5691(8) 0.8437(7) 0.028(3) Uani 1 1 d . U . . .
H13H H -0.2226 0.6078 0.8485 0.034 Uiso 1 1 calc R U . . .
C138 C -0.2699(11) 0.5323(9) 0.8594(8) 0.039(4) Uani 1 1 d . U . . .
H13I H -0.2776 0.5382 0.8955 0.058 Uiso 1 1 calc R U . . .
H13J H -0.3189 0.5404 0.8387 0.058 Uiso 1 1 calc R U . . .
H13K H -0.2551 0.4942 0.8541 0.058 Uiso 1 1 calc R U . . .
C139 C -0.1937(12) 0.5604(8) 0.7882(8) 0.046(3) Uani 1 1 d D U . . .
C140 C -0.1487(13) 0.5180(8) 0.7706(6) 0.045(3) Uani 1 1 d D U . . .
H14B H -0.1198 0.4944 0.7939 0.054 Uiso 1 1 calc R U . . .
C141 C -0.1471(13) 0.5112(9) 0.7181(6) 0.048(3) Uani 1 1 d D U . . .
H14C H -0.1159 0.4826 0.7060 0.058 Uiso 1 1 calc R U . . .
C142 C -0.1889(12) 0.5441(8) 0.6827(8) 0.051(3) Uani 1 1 d D U . . .
H14D H -0.1870 0.5384 0.6470 0.061 Uiso 1 1 calc R U . . .
C143 C -0.2338(13) 0.5858(9) 0.7013(7) 0.050(3) Uani 1 1 d D U . . .
H14E H -0.2641 0.6085 0.6780 0.060 Uiso 1 1 calc R U . . .
C144 C -0.2351(12) 0.5949(9) 0.7536(6) 0.049(3) Uani 1 1 d D U . . .
H14F H -0.2641 0.6247 0.7656 0.059 Uiso 1 1 calc R U . . .
C145 C 0.1294(9) 0.6098(8) 1.1349(6) 0.024(2) Uani 1 1 d . U . . .
H14G H 0.1518 0.6340 1.1625 0.029 Uiso 1 1 calc R U . . .
H14H H 0.1329 0.5719 1.1476 0.029 Uiso 1 1 calc R U . . .
C146 C 0.2654(10) 0.6043(8) 1.1053(7) 0.030(3) Uani 1 1 d . U . . .
H14I H 0.2713 0.5669 1.1200 0.036 Uiso 1 1 calc R U . . .
C147 C 0.2955(12) 0.6441(9) 1.1439(8) 0.042(4) Uani 1 1 d . U . . .
H14J H 0.3513 0.6369 1.1532 0.063 Uiso 1 1 calc R U . . .
H14K H 0.2893 0.6810 1.1300 0.063 Uiso 1 1 calc R U . . .
H14L H 0.2661 0.6408 1.1743 0.063 Uiso 1 1 calc R U . . .
C148 C 0.3085(9) 0.6069(8) 1.0557(7) 0.031(3) Uani 1 1 d . U . . .
C149 C 0.3505(11) 0.5607(8) 1.0427(8) 0.033(3) Uani 1 1 d . U . . .
H14M H 0.3469 0.5282 1.0620 0.040 Uiso 1 1 calc R U . . .
C150 C 0.3985(12) 0.5621(9) 1.0008(8) 0.036(3) Uani 1 1 d . U . . .
H15B H 0.4280 0.5310 0.9923 0.044 Uiso 1 1 calc R U . . .
C151 C 0.4015(10) 0.6105(9) 0.9723(8) 0.037(3) Uani 1 1 d . U . . .
H15C H 0.4313 0.6121 0.9433 0.044 Uiso 1 1 calc R U . . .
C152 C 0.3596(11) 0.6570(8) 0.9873(8) 0.034(3) Uani 1 1 d . U . . .
H15D H 0.3640 0.6906 0.9697 0.041 Uiso 1 1 calc R U . . .
C153 C 0.3120(11) 0.6534(8) 1.0277(8) 0.033(3) Uani 1 1 d . U . . .
H15E H 0.2812 0.6839 1.0359 0.039 Uiso 1 1 calc R U . . .
C154 C 0.1682(12) 0.7430(7) 0.9319(7) 0.027(3) Uani 1 1 d . U . . .
H15F H 0.1818 0.7809 0.9232 0.033 Uiso 1 1 calc R U . . .
H15G H 0.2171 0.7213 0.9325 0.033 Uiso 1 1 calc R U . . .
C155 C 0.1371(11) 0.7325(8) 0.8355(7) 0.035(3) Uani 1 1 d D U . . .
H15H H 0.1294 0.7722 0.8277 0.042 Uiso 1 1 calc R U . . .
C156 C 0.0821(13) 0.7005(9) 0.7993(7) 0.048(5) Uani 1 1 d D U . . .
H15I H 0.0279 0.7119 0.8033 0.072 Uiso 1 1 calc R U . . .
H15J H 0.0948 0.7074 0.7641 0.072 Uiso 1 1 calc R U . . .
H15K H 0.0877 0.6616 0.8069 0.072 Uiso 1 1 calc R U . . .
C157 C 0.2246(14) 0.7192(7) 0.8337(10) 0.056(4) Uani 1 1 d D U . . .
C158 C 0.2781(11) 0.7616(10) 0.8341(10) 0.061(4) Uani 1 1 d D U . . .
H15L H 0.2595 0.7981 0.8328 0.074 Uiso 1 1 calc R U . . .
C159 C 0.3582(13) 0.7519(9) 0.8363(11) 0.066(4) Uani 1 1 d D U . . .
H15M H 0.3944 0.7814 0.8389 0.079 Uiso 1 1 calc R U . . .
C160 C 0.3847(15) 0.6988(8) 0.8345(10) 0.065(4) Uani 1 1 d D U . . .
H16B H 0.4389 0.6917 0.8319 0.078 Uiso 1 1 calc R U . . .
C161 C 0.3326(12) 0.6559(10) 0.8366(10) 0.061(4) Uani 1 1 d D U . . .
H16C H 0.3513 0.6195 0.8382 0.074 Uiso 1 1 calc R U . . .
C162 C 0.2529(12) 0.6664(9) 0.8363(10) 0.058(4) Uani 1 1 d D U . . .
H16D H 0.2172 0.6368 0.8379 0.069 Uiso 1 1 calc R U . . .
N1 N 0.2594(8) 0.4234(6) 0.4989(6) 0.027(3) Uani 1 1 d . U . . .
H1C H 0.2797 0.4058 0.4729 0.033 Uiso 1 1 d R U . . .
H1D H 0.2799 0.4572 0.5007 0.033 Uiso 1 1 d R U . . .
N2 N 0.4276(9) 0.3381(7) 0.3093(6) 0.031(4) Uani 1 1 d . U . . .
H2B H 0.4253 0.3036 0.3207 0.037 Uiso 1 1 d R U . . .
H2C H 0.4745 0.3520 0.3209 0.037 Uiso 1 1 d R U . . .
N3 N 0.6780(9) 0.3245(6) 0.5697(6) 0.026(2) Uani 1 1 d . U . . .
H3D H 0.6416 0.2980 0.5699 0.031 Uiso 1 1 d R U . . .
H3E H 0.6547 0.3564 0.5761 0.031 Uiso 1 1 d R U . . .
N4 N 0.5320(10) 0.5002(7) 0.6407(7) 0.040(3) Uani 1 1 d . U . . .
H4A H 0.5141 0.4663 0.6338 0.048 Uiso 1 1 d R U . . .
H4B H 0.5060 0.5233 0.6188 0.048 Uiso 1 1 d R U . . .
N5 N 0.4041(9) 0.5778(6) 0.3695(6) 0.031(3) Uani 1 1 d . U . . .
H5B H 0.4506 0.5638 0.3816 0.038 Uiso 1 1 d R U . . .
H5C H 0.4064 0.6142 0.3740 0.038 Uiso 1 1 d R U . . .
N6 N 0.7594(9) 0.5417(7) 0.4744(6) 0.031(3) Uani 1 1 d . U . . .
H6B H 0.7344 0.5267 0.4999 0.037 Uiso 1 1 d R U . . .
H6C H 0.7468 0.5774 0.4729 0.037 Uiso 1 1 d R U . . .
N7 N 0.3505(9) 0.6701(6) 0.5866(6) 0.031(4) Uani 1 1 d . . . . .
H7B H 0.3437 0.6341 0.5809 0.037 Uiso 1 1 d R U . . .
H7C H 0.3633 0.6855 0.5573 0.037 Uiso 1 1 d R U . . .
N8 N 0.6323(9) 0.7520(6) 0.3783(6) 0.024(3) Uani 1 1 d . U . . .
H8B H 0.6486 0.7417 0.4103 0.029 Uiso 1 1 d R U . . .
H8C H 0.6191 0.7875 0.3791 0.029 Uiso 1 1 d R U . . .
N9 N 0.7889(9) 0.7600(6) 0.5873(6) 0.031(3) Uani 1 1 d . U . . .
H9B H 0.7536 0.7873 0.5848 0.037 Uiso 1 1 d R U . . .
H9C H 0.8207 0.7637 0.5618 0.037 Uiso 1 1 d R U . . .
N10 N 0.2904(10) 0.2267(7) 1.0528(8) 0.048(3) Uani 1 1 d . U . . .
H10Q H 0.2717 0.1926 1.0482 0.057 Uiso 1 1 d R U . . .
H10R H 0.3087 0.2305 1.0857 0.057 Uiso 1 1 d R U . . .
N11 N -0.0333(8) 0.2934(6) 0.8565(6) 0.025(3) Uani 1 1 d . U . . .
H11N H -0.0494 0.3117 0.8835 0.030 Uiso 1 1 d R U . . .
H11O H -0.0350 0.2576 0.8638 0.030 Uiso 1 1 d R U . . .
N12 N -0.0542(12) 0.4152(8) 1.1905(7) 0.053(4) Uani 1 1 d . U . . .
H12R H -0.0172 0.4376 1.1798 0.063 Uiso 1 1 d R U . . .
H12S H -0.0378 0.3806 1.1870 0.063 Uiso 1 1 d R U . . .
N13 N -0.2427(9) 0.3777(6) 0.9784(6) 0.027(3) Uani 1 1 d . U . . .
H13L H -0.2184 0.3903 1.0077 0.033 Uiso 1 1 d R U . . .
H13M H -0.2249 0.3437 0.9735 0.033 Uiso 1 1 d R U . . .
N14 N 0.1680(9) 0.4654(6) 0.9316(6) 0.023(3) Uani 1 1 d . U . . .
H14N H 0.1354 0.4943 0.9311 0.027 Uiso 1 1 d R U . . .
H14O H 0.1383 0.4351 0.9279 0.027 Uiso 1 1 d R U . . .
N15 N -0.2812(9) 0.5273(6) 1.0660(6) 0.030(3) Uani 1 1 d . U . . .
H15N H -0.2514 0.4984 1.0592 0.036 Uiso 1 1 d R U . . .
H15O H -0.3176 0.5319 1.0397 0.036 Uiso 1 1 d R U . . .
N16 N -0.1312(8) 0.5585(6) 0.8785(6) 0.026(3) Uani 1 1 d . U . . .
H16E H -0.1416 0.5639 0.9111 0.032 Uiso 1 1 d R U . . .
H16F H -0.1174 0.5233 0.8751 0.032 Uiso 1 1 d R U . . .
N17 N 0.1775(8) 0.6150(6) 1.0901(5) 0.024(2) Uani 1 1 d . U . . .
H17B H 0.1720 0.6487 1.0768 0.029 Uiso 1 1 d R U . . .
H17C H 0.1599 0.5908 1.0660 0.029 Uiso 1 1 d R U . . .
N18 N 0.1138(10) 0.7219(6) 0.8906(6) 0.030(3) Uani 1 1 d . U . . .
H18B H 0.0662 0.7365 0.8944 0.036 Uiso 1 1 d R U . . .
H18C H 0.1099 0.6856 0.8947 0.036 Uiso 1 1 d R U . . .
O1 O 0.4213(7) 0.3539(5) 0.5184(4) 0.020(2) Uani 1 1 d . U . . .
O2 O 0.4264(6) 0.4429(5) 0.5614(4) 0.020(2) Uani 1 1 d . U . . .
O3 O 0.3937(7) 0.3568(5) 0.6127(4) 0.022(3) Uani 1 1 d . U . . .
O4 O 0.4186(7) 0.3091(5) 0.4123(4) 0.020(2) Uani 1 1 d . U . . .
O5 O 0.4142(7) 0.4132(5) 0.4227(4) 0.023(2) Uani 1 1 d . U . . .
O6 O 0.2899(7) 0.3585(5) 0.4180(4) 0.024(3) Uani 1 1 d . U . . .
O7 O 0.5647(7) 0.3489(4) 0.4748(4) 0.020(2) Uani 1 1 d . U . . .
O8 O 0.6067(7) 0.2549(5) 0.4721(5) 0.023(2) Uani 1 1 d . U . . .
O9 O 0.6742(8) 0.3243(5) 0.4165(5) 0.030(3) Uani 1 1 d . U . . .
O10 O 0.5891(7) 0.5176(5) 0.5314(4) 0.022(2) Uani 1 1 d . U . . .
O11 O 0.6082(7) 0.4237(5) 0.5610(4) 0.021(2) Uani 1 1 d . U . . .
O12 O 0.7259(8) 0.4900(6) 0.5650(5) 0.034(3) Uani 1 1 d . U . . .
O13 O 0.4509(7) 0.5236(5) 0.4720(5) 0.024(2) Uani 1 1 d . U . . .
O14 O 0.3944(6) 0.6126(5) 0.4863(4) 0.020(2) Uani 1 1 d . U . . .
O15 O 0.3069(7) 0.5301(5) 0.4939(5) 0.028(3) Uani 1 1 d . U . . .
O16 O 0.5877(7) 0.4659(5) 0.4266(5) 0.026(2) Uani 1 1 d . U . . .
O17 O 0.5901(7) 0.5703(5) 0.4272(5) 0.026(2) Uani 1 1 d . U . . .
O18 O 0.6186(8) 0.5141(6) 0.3489(5) 0.037(3) Uani 1 1 d . U . . .
H18D H 0.6433 0.5405 0.3374 0.056 Uiso 1 1 calc R U . . .
O19 O 0.5070(7) 0.5963(5) 0.5919(4) 0.024(2) Uani 1 1 d . U . . .
O20 O 0.5343(6) 0.6877(5) 0.5629(4) 0.0223(19) Uani 1 1 d . U . . .
O21 O 0.5657(8) 0.6606(6) 0.6578(5) 0.039(3) Uani 1 1 d . U . . .
O22 O 0.5249(6) 0.6842(5) 0.4530(4) 0.019(2) Uani 1 1 d . U . . .
O23 O 0.4179(6) 0.6848(5) 0.3769(4) 0.025(2) Uani 1 1 d . U . . .
O24 O 0.4701(7) 0.7730(5) 0.4251(4) 0.023(3) Uani 1 1 d . U . . .
O25 O 0.6684(7) 0.6367(5) 0.5152(5) 0.024(2) Uani 1 1 d . U . . .
O26 O 0.6601(7) 0.7419(5) 0.4953(5) 0.022(2) Uani 1 1 d . U . . .
O27 O 0.7810(7) 0.6847(6) 0.4848(5) 0.036(3) Uani 1 1 d . U . . .
H27B H 0.8082 0.7133 0.4867 0.054 Uiso 1 1 calc R U . . .
O28 O 0.0963(8) 0.3175(6) 1.0633(6) 0.044(3) Uani 1 1 d . U . . .
O29 O 0.0929(8) 0.2140(5) 1.0606(6) 0.037(3) Uani 1 1 d . U . . .
O30 O 0.1699(14) 0.2644(9) 1.1315(8) 0.092(7) Uani 1 1 d . U . . .
O31 O 0.0934(7) 0.3702(5) 0.9368(5) 0.031(3) Uani 1 1 d . U . . .
O32 O 0.0760(7) 0.2703(5) 0.9487(5) 0.029(3) Uani 1 1 d . U . . .
O33 O 0.1918(7) 0.3071(5) 0.9031(5) 0.033(3) Uani 1 1 d . U . . .
H33B H 0.2028 0.2738 0.9013 0.050 Uiso 1 1 calc R U . . .
O34 O -0.0701(7) 0.3786(5) 1.0730(5) 0.027(2) Uani 1 1 d . U . . .
O35 O -0.0636(7) 0.4805(5) 1.0853(5) 0.024(2) Uani 1 1 d . U . . .
O36 O -0.1946(7) 0.4328(5) 1.0652(4) 0.025(2) Uani 1 1 d . U . . .
O37 O -0.0851(7) 0.3576(5) 0.9279(4) 0.023(2) Uani 1 1 d . U . . .
O38 O -0.0754(7) 0.4434(5) 0.9750(5) 0.025(2) Uani 1 1 d . U . . .
O39 O -0.1116(7) 0.4470(5) 0.8775(5) 0.031(3) Uani 1 1 d . U . . .
O40 O 0.0783(7) 0.4401(5) 1.0250(5) 0.028(2) Uani 1 1 d . U . . .
O41 O 0.1244(7) 0.5330(5) 1.0303(5) 0.025(2) Uani 1 1 d . U . . .
O42 O 0.2033(9) 0.4625(6) 1.0816(6) 0.041(3) Uani 1 1 d . U . . .
O43 O -0.1461(7) 0.5577(5) 0.9899(5) 0.022(3) Uani 1 1 d . U . . .
O44 O -0.1487(7) 0.6527(5) 1.0299(5) 0.028(3) Uani 1 1 d . U . . .
O45 O -0.2649(7) 0.6172(5) 0.9741(5) 0.033(3) Uani 1 1 d . U . . .
O46 O 0.0277(7) 0.5258(5) 0.9254(4) 0.024(2) Uani 1 1 d . U . . .
O47 O -0.0062(6) 0.6120(5) 0.9636(4) 0.023(2) Uani 1 1 d . U . . .
O48 O 0.0871(7) 0.6149(5) 0.8914(5) 0.027(3) Uani 1 1 d . U . . .
O49 O -0.0020(6) 0.5996(5) 1.0695(4) 0.022(2) Uani 1 1 d . U . . .
O50 O 0.0214(7) 0.6893(5) 1.1084(4) 0.027(2) Uani 1 1 d . U . . .
O51 O -0.0161(7) 0.6125(5) 1.1664(4) 0.030(3) Uani 1 1 d . U . . .
O52 O 0.1201(6) 0.6837(5) 1.0121(4) 0.023(2) Uani 1 1 d . U . . .
O53 O 0.0543(7) 0.7723(5) 0.9898(5) 0.023(2) Uani 1 1 d . U . . .
O54 O 0.1992(7) 0.7717(5) 1.0287(5) 0.024(3) Uani 1 1 d . U . . .
N19 N 0.7557(11) 0.5878(7) 0.2942(9) 0.070(4) Uani 1 1 d D U . . .
O55 O 0.7014(10) 0.6028(8) 0.3183(7) 0.073(5) Uani 1 1 d D U . . .
O56 O 0.7993(11) 0.6188(8) 0.2737(7) 0.075(5) Uani 1 1 d D U . . .
O57 O 0.7650(14) 0.5388(8) 0.2896(9) 0.093(5) Uani 1 1 d D U . . .
N20 N 0.5189(16) 0.5645(9) 0.8643(8) 0.089(5) Uani 1 1 d D U . . .
O58 O 0.5581(14) 0.6041(10) 0.8809(9) 0.098(5) Uani 1 1 d D U . . .
O59 O 0.4990(17) 0.5655(11) 0.8177(10) 0.116(6) Uani 1 1 d D U . . .
O60 O 0.5036(12) 0.5267(8) 0.8934(8) 0.075(5) Uani 1 1 d D U . . .
N21 N 0.9164(11) 0.7891(8) 0.4878(6) 0.057(5) Uani 1 1 d D U . . .
O61 O 0.9568(16) 0.8150(16) 0.5167(13) 0.192(17) Uani 1 1 d D U . . .
O62 O 0.9411(14) 0.7765(14) 0.4498(8) 0.202(19) Uani 1 1 d D U . . .
O63 O 0.8548(14) 0.7792(9) 0.4970(8) 0.094(7) Uani 1 1 d D U . . .
N22 N 0.8162(17) 0.7921(13) 0.769(2) 0.229(13) Uani 1 1 d D U . . .
O64 O 0.897(2) 0.7823(17) 0.7747(19) 0.236(14) Uani 1 1 d D U . . .
O65 O 0.764(2) 0.7488(16) 0.7694(18) 0.216(14) Uani 1 1 d D U . . .
O66 O 0.789(2) 0.8440(16) 0.7555(19) 0.240(14) Uani 1 1 d D U . . .
O1W O 0.8065(9) 0.3845(6) 0.4157(7) 0.056(4) Uani 1 1 d . . . . .
O2W O 0.0633(9) 0.4814(6) 0.1591(7) 0.052(4) Uani 1 1 d . . . . .
O3W O 0.5715(8) 0.3782(5) 0.3493(5) 0.032(3) Uani 1 1 d . . . . .
O4W O 0.3175(8) 0.5574(6) 0.5934(5) 0.035(3) Uani 1 1 d . . . . .
O5W O 0.6598(9) 0.7418(6) 0.6889(6) 0.044(4) Uani 1 1 d . . . . .
O6W O 0.5710(12) 0.6570(7) 0.7704(8) 0.073(6) Uani 1 1 d . . . . .
O7W O 0.3930(18) 0.4649(13) 0.8304(14) 0.158(14) Uani 1 1 d . . . . .
O8W O 0.2225(8) 0.2068(5) 0.8979(6) 0.040(4) Uani 1 1 d . . . . .
O9W O 0.6231(8) 0.5368(6) 0.9745(5) 0.043(4) Uani 1 1 d . . . . .
O10W O 0.529(3) 0.388(3) 0.664(3) 0.40(5) Uani 1 1 d . . . . .
O11W O 0.1414(10) 0.1766(7) 0.8134(7) 0.063(5) Uani 1 1 d . . . . .
O12W O 0.8742(12) 0.5399(6) 0.1989(8) 0.075(6) Uani 1 1 d . . . . .
O13W O 0.3401(11) 0.2282(8) 0.1604(7) 0.071(5) Uani 1 1 d . . . . .
O14W O 0.8549(11) 0.4241(9) 0.5938(8) 0.083(7) Uani 1 1 d . . . . .
O15W O 0.0034(10) 0.3112(7) 0.1561(8) 0.073(6) Uani 1 1 d . . . . .
O16W O 0.9132(13) 0.3943(9) 0.4977(9) 0.090(7) Uani 1 1 d . . . . .
O17W O 0.1674(13) 0.3870(10) 0.1477(8) 0.094(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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
O4 Sm1 O1 78.9(4) . . ?
O4 Sm1 O8 103.3(4) . . ?
O1 Sm1 O8 124.5(4) . . ?
O4 Sm1 O24 154.0(4) . 2_646 ?
O1 Sm1 O24 77.9(4) . 2_646 ?
O8 Sm1 O24 80.7(4) . 2_646 ?
O4 Sm1 O20 82.9(4) . 2_646 ?
O1 Sm1 O20 154.6(4) . 2_646 ?
O8 Sm1 O20 76.9(4) . 2_646 ?
O24 Sm1 O20 122.7(4) 2_646 2_646 ?
O4 Sm1 O26 88.3(4) . 2_646 ?
O1 Sm1 O26 79.8(4) . 2_646 ?
O8 Sm1 O26 154.4(4) . 2_646 ?
O24 Sm1 O26 98.9(4) 2_646 2_646 ?
O20 Sm1 O26 82.2(4) 2_646 2_646 ?
O4 Sm1 O7 77.1(4) . . ?
O1 Sm1 O7 68.7(3) . . ?
O8 Sm1 O7 58.4(4) . . ?
O24 Sm1 O7 83.7(4) 2_646 . ?
O20 Sm1 O7 123.9(4) 2_646 . ?
O26 Sm1 O7 147.2(4) 2_646 . ?
O4 Sm1 O22 146.0(4) . 2_646 ?
O1 Sm1 O22 119.1(4) . 2_646 ?
O8 Sm1 O22 89.9(3) . 2_646 ?
O24 Sm1 O22 58.3(4) 2_646 2_646 ?
O20 Sm1 O22 69.6(4) 2_646 2_646 ?
O26 Sm1 O22 68.9(3) 2_646 2_646 ?
O7 Sm1 O22 135.0(3) . 2_646 ?
O4 Sm1 P3 89.9(3) . . ?
O1 Sm1 P3 97.0(3) . . ?
O8 Sm1 P3 29.0(3) . . ?
O24 Sm1 P3 81.4(3) 2_646 . ?
O20 Sm1 P3 100.5(3) 2_646 . ?
O26 Sm1 P3 176.5(3) 2_646 . ?
O7 Sm1 P3 29.4(3) . . ?
O22 Sm1 P3 114.0(2) 2_646 . ?
O4 Sm1 P8 170.7(3) . 2_646 ?
O1 Sm1 P8 98.0(3) . 2_646 ?
O8 Sm1 P8 85.7(3) . 2_646 ?
O24 Sm1 P8 28.8(3) 2_646 2_646 ?
O20 Sm1 P8 97.2(3) 2_646 2_646 ?
O26 Sm1 P8 82.5(3) 2_646 2_646 ?
O7 Sm1 P8 110.1(3) . 2_646 ?
O22 Sm1 P8 29.6(3) 2_646 2_646 ?
P3 Sm1 P8 99.19(12) . 2_646 ?
O4 Sm1 Sm3 116.8(3) . 2_646 ?
O1 Sm1 Sm3 145.6(3) . 2_646 ?
O8 Sm1 Sm3 83.6(3) . 2_646 ?
O24 Sm1 Sm3 89.1(3) 2_646 2_646 ?
O20 Sm1 Sm3 36.9(3) 2_646 2_646 ?
O26 Sm1 Sm3 70.9(3) 2_646 2_646 ?
O7 Sm1 Sm3 141.9(3) . 2_646 ?
O22 Sm1 Sm3 32.8(2) 2_646 2_646 ?
P3 Sm1 Sm3 112.59(9) . 2_646 ?
P8 Sm1 Sm3 61.28(9) 2_646 2_646 ?
O5 Sm2 O16 86.4(4) . . ?
O5 Sm2 O13 80.5(4) . . ?
O16 Sm2 O13 79.5(4) . . ?
O5 Sm2 O7 86.2(4) . . ?
O16 Sm2 O7 83.1(4) . . ?
O13 Sm2 O7 158.7(4) . . ?
O5 Sm2 O2 103.3(4) . . ?
O16 Sm2 O2 156.9(4) . . ?
O13 Sm2 O2 81.4(4) . . ?
O7 Sm2 O2 118.0(4) . . ?
O5 Sm2 O11 159.9(4) . . ?
O16 Sm2 O11 98.0(4) . . ?
O13 Sm2 O11 119.7(4) . . ?
O7 Sm2 O11 74.9(4) . . ?
O2 Sm2 O11 80.2(4) . . ?
O5 Sm2 O1 71.9(4) . . ?
O16 Sm2 O1 144.1(4) . . ?
O13 Sm2 O1 122.6(4) . . ?
O7 Sm2 O1 67.6(4) . . ?
O2 Sm2 O1 58.7(4) . . ?
O11 Sm2 O1 94.1(4) . . ?
O5 Sm2 O10 142.6(4) . . ?
O16 Sm2 O10 73.6(4) . . ?
O13 Sm2 O10 65.2(4) . . ?
O7 Sm2 O10 121.2(4) . . ?
O2 Sm2 O10 86.5(4) . . ?
O11 Sm2 O10 56.8(4) . . ?
O1 Sm2 O10 139.3(3) . . ?
O5 Sm2 P1 87.2(3) . . ?
O16 Sm2 P1 173.1(3) . . ?
O13 Sm2 P1 102.0(3) . . ?
O7 Sm2 P1 93.8(3) . . ?
O2 Sm2 P1 28.7(3) . . ?
O11 Sm2 P1 87.2(3) . . ?
O1 Sm2 P1 30.0(2) . . ?
O10 Sm2 P1 113.2(3) . . ?
O5 Sm2 P4 169.5(3) . . ?
O16 Sm2 P4 84.5(3) . . ?
O13 Sm2 P4 92.7(3) . . ?
O7 Sm2 P4 97.9(3) . . ?
O2 Sm2 P4 83.4(3) . . ?
O11 Sm2 P4 28.3(3) . . ?
O1 Sm2 P4 118.6(3) . . ?
O10 Sm2 P4 28.4(3) . . ?
P1 Sm2 P4 102.09(12) . . ?
O22 Sm3 O10 156.7(4) . . ?
O22 Sm3 O17 81.2(4) . . ?
O10 Sm3 O17 78.2(4) . . ?
O22 Sm3 O25 79.8(4) . . ?
O10 Sm3 O25 85.5(4) . . ?
O17 Sm3 O25 78.7(4) . . ?
O22 Sm3 O14 78.2(4) . . ?
O10 Sm3 O14 119.0(4) . . ?
O17 Sm3 O14 109.3(4) . . ?
O25 Sm3 O14 155.0(4) . . ?
O22 Sm3 O19 125.3(4) . . ?
O10 Sm3 O19 74.5(4) . . ?
O17 Sm3 O19 152.8(4) . . ?
O25 Sm3 O19 98.7(4) . . ?
O14 Sm3 O19 84.6(4) . . ?
O22 Sm3 O13 117.1(4) . . ?
O10 Sm3 O13 67.2(4) . . ?
O17 Sm3 O13 73.9(4) . . ?
O25 Sm3 O13 144.4(4) . . ?
O14 Sm3 O13 58.6(4) . . ?
O19 Sm3 O13 95.6(4) . . ?
O22 Sm3 O20 70.7(4) . . ?
O10 Sm3 O20 121.8(4) . . ?
O17 Sm3 O20 142.6(4) . . ?
O25 Sm3 O20 72.7(4) . . ?
O14 Sm3 O20 88.9(3) . . ?
O19 Sm3 O20 57.4(4) . . ?
O13 Sm3 O20 141.0(4) . . ?
O22 Sm3 P7 98.6(3) . . ?
O10 Sm3 P7 98.3(3) . . ?
O17 Sm3 P7 164.3(3) . . ?
O25 Sm3 P7 85.9(3) . . ?
O14 Sm3 P7 85.9(3) . . ?
O19 Sm3 P7 28.1(3) . . ?
O13 Sm3 P7 119.2(3) . . ?
O20 Sm3 P7 29.3(3) . . ?
O22 Sm3 Sm1 36.7(3) . 2_656 ?
O10 Sm3 Sm1 150.6(3) . 2_656 ?
O17 Sm3 Sm1 113.9(3) . 2_656 ?
O25 Sm3 Sm1 71.8(3) . 2_656 ?
O14 Sm3 Sm1 83.5(3) . 2_656 ?
O19 Sm3 Sm1 90.3(3) . 2_656 ?
O13 Sm3 Sm1 140.7(3) . 2_656 ?
O20 Sm3 Sm1 33.9(3) . 2_656 ?
P7 Sm3 Sm1 62.54(9) . 2_656 ?
O28 Sm4 O34 87.7(5) . . ?
O28 Sm4 O53 80.4(4) . 2_547 ?
O34 Sm4 O53 82.6(4) . 2_547 ?
O28 Sm4 O40 84.6(5) . . ?
O34 Sm4 O40 88.1(4) . . ?
O53 Sm4 O40 162.5(4) 2_547 . ?
O28 Sm4 O31 96.6(5) . . ?
O34 Sm4 O31 161.3(4) . . ?
O53 Sm4 O31 116.0(4) 2_547 . ?
O40 Sm4 O31 74.3(4) . . ?
O28 Sm4 O37 152.0(4) . . ?
O34 Sm4 O37 106.7(4) . . ?
O53 Sm4 O37 77.9(4) 2_547 . ?
O40 Sm4 O37 119.1(4) . . ?
O31 Sm4 O37 77.6(4) . . ?
O28 Sm4 O38 149.7(4) . . ?
O34 Sm4 O38 75.7(4) . . ?
O53 Sm4 O38 121.3(4) 2_547 . ?
O40 Sm4 O38 69.9(4) . . ?
O31 Sm4 O38 92.1(4) . . ?
O37 Sm4 O38 58.3(4) . . ?
O28 Sm4 O32 74.2(4) . . ?
O34 Sm4 O32 143.8(4) . . ?
O53 Sm4 O32 63.9(4) 2_547 . ?
O40 Sm4 O32 120.1(4) . . ?
O31 Sm4 O32 54.3(4) . . ?
O37 Sm4 O32 80.5(4) . . ?
O38 Sm4 O32 132.6(3) . . ?
O28 Sm4 P13 178.9(4) . . ?
O34 Sm4 P13 92.1(3) . . ?
O53 Sm4 P13 100.7(3) 2_547 . ?
O40 Sm4 P13 94.3(3) . . ?
O31 Sm4 P13 83.3(3) . . ?
O37 Sm4 P13 29.1(3) . . ?
O38 Sm4 P13 29.2(3) . . ?
O32 Sm4 P13 106.6(2) . . ?
O28 Sm4 P11 88.5(4) . . ?
O34 Sm4 P11 171.6(3) . . ?
O53 Sm4 P11 89.4(3) 2_547 . ?
O40 Sm4 P11 99.1(3) . . ?
O31 Sm4 P11 26.9(3) . . ?
O37 Sm4 P11 73.9(3) . . ?
O38 Sm4 P11 110.8(3) . . ?
O32 Sm4 P11 27.8(2) . . ?
P13 Sm4 P11 91.82(13) . . ?
O38 Sm5 O35 78.7(4) . . ?
O38 Sm5 O43 80.5(4) . . ?
O35 Sm5 O43 89.1(4) . . ?
O38 Sm5 O49 156.5(4) . . ?
O35 Sm5 O49 82.1(4) . . ?
O43 Sm5 O49 85.9(4) . . ?
O38 Sm5 O41 122.7(4) . . ?
O35 Sm5 O41 106.0(4) . . ?
O43 Sm5 O41 154.0(4) . . ?
O49 Sm5 O41 75.6(4) . . ?
O38 Sm5 O46 77.8(4) . . ?
O35 Sm5 O46 154.6(4) . . ?
O43 Sm5 O46 96.5(4) . . ?
O49 Sm5 O46 123.0(4) . . ?
O41 Sm5 O46 79.1(4) . . ?
O38 Sm5 O47 123.1(4) . . ?
O35 Sm5 O47 145.7(4) . . ?
O43 Sm5 O47 71.2(4) . . ?
O49 Sm5 O47 69.1(4) . . ?
O41 Sm5 O47 85.0(4) . . ?
O46 Sm5 O47 58.4(4) . . ?
O38 Sm5 O40 69.1(4) . . ?
O35 Sm5 O40 78.0(4) . . ?
O43 Sm5 O40 148.7(4) . . ?
O49 Sm5 O40 119.7(4) . . ?
O41 Sm5 O40 57.0(4) . . ?
O46 Sm5 O40 84.6(4) . . ?
O47 Sm5 O40 132.2(4) . . ?
O38 Sm5 P16 100.5(3) . . ?
O35 Sm5 P16 171.3(3) . . ?
O43 Sm5 P16 82.2(3) . . ?
O49 Sm5 P16 96.5(3) . . ?
O41 Sm5 P16 81.9(3) . . ?
O46 Sm5 P16 29.3(3) . . ?
O47 Sm5 P16 29.1(3) . . ?
O40 Sm5 P16 110.0(3) . . ?
O38 Sm5 P14 96.4(3) . . ?
O35 Sm5 P14 92.0(3) . . ?
O43 Sm5 P14 176.4(3) . . ?
O49 Sm5 P14 97.6(3) . . ?
O41 Sm5 P14 28.2(3) . . ?
O46 Sm5 P14 81.1(3) . . ?
O47 Sm5 P14 109.4(3) . . ?
O40 Sm5 P14 28.8(3) . . ?
P16 Sm5 P14 96.67(13) . . ?
O47 Sm6 O29 77.5(4) . 2_557 ?
O47 Sm6 O44 87.4(4) . . ?
O29 Sm6 O44 79.8(4) 2_557 . ?
O47 Sm6 O32 161.5(4) . 2_557 ?
O29 Sm6 O32 85.2(4) 2_557 2_557 ?
O44 Sm6 O32 82.9(4) . 2_557 ?
O47 Sm6 O52 76.8(4) . . ?
O29 Sm6 O52 114.1(4) 2_557 . ?
O44 Sm6 O52 155.5(4) . . ?
O32 Sm6 O52 117.1(4) 2_557 . ?
O47 Sm6 O50 123.1(4) . . ?
O29 Sm6 O50 158.4(4) 2_557 . ?
O44 Sm6 O50 94.1(4) . . ?
O32 Sm6 O50 73.5(4) 2_557 . ?
O52 Sm6 O50 79.5(4) . . ?
O47 Sm6 O49 68.8(4) . . ?
O29 Sm6 O49 136.9(4) 2_557 . ?
O44 Sm6 O49 72.8(4) . . ?
O32 Sm6 O49 122.4(4) 2_557 . ?
O52 Sm6 O49 84.0(4) . . ?
O50 Sm6 O49 57.8(4) . . ?
O47 Sm6 O53 112.6(4) . . ?
O29 Sm6 O53 77.5(4) 2_557 . ?
O44 Sm6 O53 145.2(4) . . ?
O32 Sm6 O53 69.3(4) 2_557 . ?
O52 Sm6 O53 59.3(4) . . ?
O50 Sm6 O53 97.5(4) . . ?
O49 Sm6 O53 140.1(4) . . ?
O47 Sm6 P17 96.0(3) . . ?
O29 Sm6 P17 161.8(3) 2_557 . ?
O44 Sm6 P17 83.0(3) . . ?
O32 Sm6 P17 98.5(3) 2_557 . ?
O52 Sm6 P17 80.2(3) . . ?
O50 Sm6 P17 28.9(3) . . ?
O49 Sm6 P17 28.9(3) . . ?
O53 Sm6 P17 120.5(3) . . ?
O3 P1 O2 116.9(7) . . ?
O3 P1 O1 113.1(7) . . ?
O2 P1 O1 106.0(6) . . ?
O3 P1 C1 102.3(8) . . ?
O2 P1 C1 110.1(7) . . ?
O1 P1 C1 108.2(8) . . ?
O3 P1 Sm2 136.1(5) . . ?
O2 P1 Sm2 49.2(4) . . ?
O1 P1 Sm2 56.9(4) . . ?
C1 P1 Sm2 121.6(6) . . ?
O6 P2 O5 111.8(7) . . ?
O6 P2 O4 112.4(7) . . ?
O5 P2 O4 115.1(7) . . ?
O6 P2 C10 106.6(7) . . ?
O5 P2 C10 105.0(7) . . ?
O4 P2 C10 105.1(7) . . ?
O7 P3 O8 104.8(7) . . ?
O7 P3 O9 115.2(7) . . ?
O8 P3 O9 114.4(7) . . ?
O7 P3 C19 107.9(8) . . ?
O8 P3 C19 108.0(8) . . ?
O9 P3 C19 106.2(8) . . ?
O7 P3 Sm1 54.9(4) . . ?
O8 P3 Sm1 49.9(5) . . ?
O9 P3 Sm1 132.3(6) . . ?
C19 P3 Sm1 121.4(6) . . ?
O12 P4 O10 113.4(7) . . ?
O12 P4 O11 116.1(7) . . ?
O10 P4 O11 106.1(7) . . ?
O12 P4 C28 107.4(8) . . ?
O10 P4 C28 106.9(8) . . ?
O11 P4 C28 106.4(7) . . ?
O12 P4 Sm2 131.9(6) . . ?
O10 P4 Sm2 56.5(5) . . ?
O11 P4 Sm2 49.7(4) . . ?
C28 P4 Sm2 120.6(6) . . ?
O15 P5 O14 115.4(7) . . ?
O15 P5 O13 116.6(7) . . ?
O14 P5 O13 105.5(7) . . ?
O15 P5 C37 105.2(8) . . ?
O14 P5 C37 109.8(8) . . ?
O13 P5 C37 103.7(8) . . ?
O16 P6 O17 117.2(7) . . ?
O16 P6 O18 106.0(7) . . ?
O17 P6 O18 111.8(8) . . ?
O16 P6 C46 109.6(9) . . ?
O17 P6 C46 109.4(8) . . ?
O18 P6 C46 101.7(8) . . ?
O19 P7 O21 111.4(8) . . ?
O19 P7 O20 105.5(7) . . ?
O21 P7 O20 116.7(7) . . ?
O19 P7 C55 110.3(8) . . ?
O21 P7 C55 105.0(8) . . ?
O20 P7 C55 107.9(7) . . ?
O19 P7 Sm3 49.6(4) . . ?
O21 P7 Sm3 132.9(6) . . ?
O20 P7 Sm3 56.0(5) . . ?
C55 P7 Sm3 121.8(6) . . ?
O23 P8 O24 117.9(7) . . ?
O23 P8 O22 115.6(7) . . ?
O24 P8 O22 104.9(7) . . ?
O23 P8 C64 104.2(8) . . ?
O24 P8 C64 107.5(8) . . ?
O22 P8 C64 105.9(8) . . ?
O23 P8 Sm1 140.3(5) . 2_656 ?
O24 P8 Sm1 48.8(4) . 2_656 ?
O22 P8 Sm1 56.1(5) . 2_656 ?
C64 P8 Sm1 115.5(6) . 2_656 ?
O25 P9 O26 119.8(6) . . ?
O25 P9 O27 105.2(8) . . ?
O26 P9 O27 110.0(8) . . ?
O25 P9 C73 107.4(8) . . ?
O26 P9 C73 107.9(8) . . ?
O27 P9 C73 105.6(8) . . ?
O29 P10 O30 115.0(12) . . ?
O29 P10 O28 114.5(8) . . ?
O30 P10 O28 109.8(11) . . ?
O29 P10 C82 109.0(10) . . ?
O30 P10 C82 104.5(13) . . ?
O28 P10 C82 102.9(10) . . ?
O32 P11 O31 109.5(8) . . ?
O32 P11 O33 114.0(8) . . ?
O31 P11 O33 108.8(7) . . ?
O32 P11 C91 108.7(8) . . ?
O31 P11 C91 110.2(9) . . ?
O33 P11 C91 105.6(8) . . ?
O32 P11 Sm4 64.9(5) . . ?
O31 P11 Sm4 45.9(5) . . ?
O33 P11 Sm4 137.7(6) . . ?
C91 P11 Sm4 114.8(7) . . ?
O34 P12 O36 112.8(7) . . ?
O34 P12 O35 113.1(7) . . ?
O36 P12 O35 114.6(7) . . ?
O34 P12 C100 108.6(9) . . ?
O36 P12 C100 102.5(9) . . ?
O35 P12 C100 104.2(8) . . ?
O39 P13 O38 117.6(7) . . ?
O39 P13 O37 116.7(7) . . ?
O38 P13 O37 104.5(7) . . ?
O39 P13 C109 104.3(8) . . ?
O38 P13 C109 107.1(8) . . ?
O37 P13 C109 105.8(8) . . ?
O39 P13 Sm4 136.0(5) . . ?
O38 P13 Sm4 54.7(5) . . ?
O37 P13 Sm4 49.8(5) . . ?
C109 P13 Sm4 119.5(6) . . ?
O42 P14 O40 118.2(9) . . ?
O42 P14 O41 114.5(8) . . ?
O40 P14 O41 103.4(7) . . ?
O42 P14 C118 107.8(9) . . ?
O40 P14 C118 106.9(8) . . ?
O41 P14 C118 105.1(8) . . ?
O42 P14 Sm5 134.6(6) . . ?
O40 P14 Sm5 55.3(5) . . ?
O41 P14 Sm5 48.1(5) . . ?
C118 P14 Sm5 117.0(6) . . ?
O45 P15 O43 112.4(8) . . ?
O45 P15 O44 112.9(7) . . ?
O43 P15 O44 113.9(7) . . ?
O45 P15 C127 110.1(8) . . ?
O43 P15 C127 106.4(8) . . ?
O44 P15 C127 100.3(8) . . ?
O48 P16 O47 116.6(7) . . ?
O48 P16 O46 117.2(7) . . ?
O47 P16 O46 104.6(7) . . ?
O48 P16 C136 106.0(8) . . ?
O47 P16 C136 106.3(8) . . ?
O46 P16 C136 105.2(8) . . ?
O48 P16 Sm5 139.9(5) . . ?
O47 P16 Sm5 53.6(5) . . ?
O46 P16 Sm5 51.1(4) . . ?
C136 P16 Sm5 114.0(6) . . ?
O51 P17 O49 117.7(7) . . ?
O51 P17 O50 112.7(7) . . ?
O49 P17 O50 105.3(7) . . ?
O51 P17 C145 106.0(7) . . ?
O49 P17 C145 107.4(7) . . ?
O50 P17 C145 107.2(8) . . ?
O51 P17 Sm6 135.3(5) . . ?
O49 P17 Sm6 54.7(5) . . ?
O50 P17 Sm6 50.7(4) . . ?
C145 P17 Sm6 118.4(6) . . ?
O54 P18 O52 114.4(7) . . ?
O54 P18 O53 116.5(7) . . ?
O52 P18 O53 107.1(6) . . ?
O54 P18 C154 105.5(8) . . ?
O52 P18 C154 108.7(8) . . ?
O53 P18 C154 104.0(8) . . ?
N1 C1 P1 113.3(11) . . ?
N1 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C4 115.6(18) . . ?
C3 C2 N1 108.7(16) . . ?
C4 C2 N1 111.0(16) . . ?
C3 C2 H2A 107.0 . . ?
C4 C2 H2A 107.0 . . ?
N1 C2 H2A 107.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 118.6(18) . . ?
C9 C4 C2 121.4(15) . . ?
C5 C4 C2 119.9(15) . . ?
C6 C5 C4 120.5(19) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C7 C6 C5 121.3(19) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 117.5(19) . . ?
C6 C7 H7A 121.2 . . ?
C8 C7 H7A 121.2 . . ?
C7 C8 C9 122(2) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C4 C9 C8 120.1(19) . . ?
C4 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N2 C10 P2 110.3(12) . . ?
N2 C10 H10A 109.6 . . ?
P2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
P2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 N2 108.4(16) . . ?
C12 C11 C13 113.6(16) . . ?
N2 C11 C13 112.4(15) . . ?
C12 C11 H11A 107.4 . . ?
N2 C11 H11A 107.4 . . ?
C13 C11 H11A 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.9(19) . . ?
C14 C13 C11 119.9(18) . . ?
C18 C13 C11 120.0(15) . . ?
C13 C14 C15 121.6(19) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C14 118.7(19) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 119.9(19) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 122.0(19) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C13 117.8(19) . . ?
C17 C18 H18A 121.1 . . ?
C13 C18 H18A 121.1 . . ?
N3 C19 P3 113.4(12) . . ?
N3 C19 H19A 108.9 . . ?
P3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
P3 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N3 C20 C22 109.8(15) . . ?
N3 C20 C21 110.9(16) . . ?
C22 C20 C21 110.2(16) . . ?
N3 C20 H20A 108.6 . . ?
C22 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.9(17) . . ?
C27 C22 C20 118.0(14) . . ?
C23 C22 C20 122.1(15) . . ?
C24 C23 C22 120.2(18) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.8(18) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 120.3(18) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C27 119.9(18) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C22 C27 C26 120.0(17) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
N4 C28 P4 113.4(12) . . ?
N4 C28 H28A 108.9 . . ?
P4 C28 H28A 108.9 . . ?
N4 C28 H28B 108.9 . . ?
P4 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C31 116(2) . . ?
C30 C29 N4 111.8(19) . . ?
C31 C29 N4 108.0(17) . . ?
C30 C29 H29A 106.8 . . ?
C31 C29 H29A 106.8 . . ?
N4 C29 H29A 106.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.3(19) . . ?
C32 C31 C29 123.2(16) . . ?
C36 C31 C29 117.3(17) . . ?
C31 C32 C33 119(2) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C32 C33 C34 122(2) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C35 C34 C33 118(2) . . ?
C35 C34 H34A 121.2 . . ?
C33 C34 H34A 121.2 . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C31 120(2) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
N5 C37 P5 112.1(12) . . ?
N5 C37 H37A 109.2 . . ?
P5 C37 H37A 109.2 . . ?
N5 C37 H37B 109.2 . . ?
P5 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C40 C38 N5 111.5(16) . . ?
C40 C38 C39 113.3(17) . . ?
N5 C38 C39 109.8(16) . . ?
C40 C38 H38A 107.3 . . ?
N5 C38 H38A 107.3 . . ?
C39 C38 H38A 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 117.6(19) . . ?
C45 C40 C38 120.9(17) . . ?
C41 C40 C38 121.5(16) . . ?
C42 C41 C40 123(2) . . ?
C42 C41 H41A 118.7 . . ?
C40 C41 H41A 118.7 . . ?
C43 C42 C41 118(2) . . ?
C43 C42 H42A 121.1 . . ?
C41 C42 H42A 121.1 . . ?
C42 C43 C44 121(2) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C40 122(2) . . ?
C44 C45 H45A 119.2 . . ?
C40 C45 H45A 119.2 . . ?
N6 C46 P6 117.4(13) . . ?
N6 C46 H46A 107.9 . . ?
P6 C46 H46A 107.9 . . ?
N6 C46 H46B 107.9 . . ?
P6 C46 H46B 107.9 . . ?
H46A C46 H46B 107.2 . . ?
C49 C47 C48 112(2) . . ?
C49 C47 N6 110.9(18) . . ?
C48 C47 N6 108.9(16) . . ?
C49 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
N6 C47 H47A 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119(2) . . ?
C54 C49 C47 117.7(18) . . ?
C50 C49 C47 123.2(17) . . ?
C51 C50 C49 121(2) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C52 C51 C50 119(2) . . ?
C52 C51 H51A 120.3 . . ?
C50 C51 H51A 120.3 . . ?
C51 C52 C53 120(2) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C52 C53 C54 120(2) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C49 C54 C53 120(2) . . ?
C49 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
N7 C55 P7 115.9(12) . . ?
N7 C55 H55A 108.3 . . ?
P7 C55 H55A 108.3 . . ?
N7 C55 H55B 108.3 . . ?
P7 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
N7 C56 C57 111.4(16) . . ?
N7 C56 C58 110.2(15) . . ?
C57 C56 C58 111.5(18) . . ?
N7 C56 H56A 107.8 . . ?
C57 C56 H56A 107.8 . . ?
C58 C56 H56A 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.6(19) . . ?
C59 C58 C56 123.0(15) . . ?
C63 C58 C56 118.2(17) . . ?
C60 C59 C58 122(2) . . ?
C60 C59 H59A 119.2 . . ?
C58 C59 H59A 119.2 . . ?
C59 C60 C61 119(2) . . ?
C59 C60 H60A 120.7 . . ?
C61 C60 H60A 120.7 . . ?
C62 C61 C60 121(2) . . ?
C62 C61 H61A 119.7 . . ?
C60 C61 H61A 119.7 . . ?
C61 C62 C63 119(2) . . ?
C61 C62 H62A 120.3 . . ?
C63 C62 H62A 120.3 . . ?
C62 C63 C58 121(2) . . ?
C62 C63 H63A 119.6 . . ?
C58 C63 H63A 119.6 . . ?
N8 C64 P8 115.4(12) . . ?
N8 C64 H64A 108.4 . . ?
P8 C64 H64A 108.4 . . ?
N8 C64 H64B 108.4 . . ?
P8 C64 H64B 108.4 . . ?
H64A C64 H64B 107.5 . . ?
N8 C65 C67 112.0(15) . . ?
N8 C65 C66 107.0(15) . . ?
C67 C65 C66 113.5(16) . . ?
N8 C65 H65A 108.0 . . ?
C67 C65 H65A 108.0 . . ?
C66 C65 H65A 108.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 117.0(17) . . ?
C72 C67 C65 119.8(15) . . ?
C68 C67 C65 122.6(14) . . ?
C69 C68 C67 121.0(18) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C70 C69 C68 121.3(19) . . ?
C70 C69 H69A 119.4 . . ?
C68 C69 H69A 119.4 . . ?
C69 C70 C71 118.6(19) . . ?
C69 C70 H70A 120.7 . . ?
C71 C70 H70A 120.7 . . ?
C70 C71 C72 119.5(18) . . ?
C70 C71 H71A 120.3 . . ?
C72 C71 H71A 120.3 . . ?
C67 C72 C71 122.6(18) . . ?
C67 C72 H72A 118.7 . . ?
C71 C72 H72A 118.7 . . ?
N9 C73 P9 114.3(13) . . ?
N9 C73 H73A 108.7 . . ?
P9 C73 H73A 108.7 . . ?
N9 C73 H73B 108.7 . . ?
P9 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
N9 C74 C76 112.1(15) . . ?
N9 C74 C75 108.6(16) . . ?
C76 C74 C75 112.1(16) . . ?
N9 C74 H74A 107.9 . . ?
C76 C74 H74A 107.9 . . ?
C75 C74 H74A 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 118.5(18) . . ?
C77 C76 C74 121.1(15) . . ?
C81 C76 C74 120.2(16) . . ?
C78 C77 C76 121.1(19) . . ?
C78 C77 H77A 119.4 . . ?
C76 C77 H77A 119.4 . . ?
C77 C78 C79 120.1(19) . . ?
C77 C78 H78A 120.0 . . ?
C79 C78 H78A 120.0 . . ?
C80 C79 C78 118.9(19) . . ?
C80 C79 H79A 120.6 . . ?
C78 C79 H79A 120.6 . . ?
C79 C80 C81 121(2) . . ?
C79 C80 H80A 119.6 . . ?
C81 C80 H80A 119.6 . . ?
C76 C81 C80 120.5(19) . . ?
C76 C81 H81A 119.7 . . ?
C80 C81 H81A 119.7 . . ?
N10 C82 P10 117.8(17) . . ?
N10 C82 H82A 107.8 . . ?
P10 C82 H82A 107.8 . . ?
N10 C82 H82B 107.8 . . ?
P10 C82 H82B 107.8 . . ?
H82A C82 H82B 107.2 . . ?
C85 C83 N10 111.3(18) . . ?
C85 C83 C84 111.2(19) . . ?
N10 C83 C84 107(2) . . ?
C85 C83 H83A 109.2 . . ?
N10 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 118(2) . . ?
C90 C85 C83 118.4(19) . . ?
C86 C85 C83 123.3(19) . . ?
C87 C86 C85 121(2) . . ?
C87 C86 H86A 119.4 . . ?
C85 C86 H86A 119.4 . . ?
C88 C87 C86 120(2) . . ?
C88 C87 H87A 119.8 . . ?
C86 C87 H87A 119.8 . . ?
C87 C88 C89 118(2) . . ?
C87 C88 H88A 120.8 . . ?
C89 C88 H88A 120.8 . . ?
C88 C89 C90 121(2) . . ?
C88 C89 H89A 119.4 . . ?
C90 C89 H89A 119.4 . . ?
C85 C90 C89 120(2) . . ?
C85 C90 H90A 119.9 . . ?
C89 C90 H90A 119.9 . . ?
N11 C91 P11 111.7(13) . . ?
N11 C91 H91A 109.3 . . ?
P11 C91 H91A 109.3 . . ?
N11 C91 H91B 109.3 . . ?
P11 C91 H91B 109.3 . . ?
H91A C91 H91B 107.9 . . ?
N11 C92 C94 113.7(16) . . ?
N11 C92 C93 107.5(15) . . ?
C94 C92 C93 113.6(18) . . ?
N11 C92 H92A 107.2 . . ?
C94 C92 H92A 107.2 . . ?
C93 C92 H92A 107.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C99 117(2) . . ?
C95 C94 C92 122.1(19) . . ?
C99 C94 C92 120.8(17) . . ?
C94 C95 C96 122(2) . . ?
C94 C95 H95A 119.2 . . ?
C96 C95 H95A 119.2 . . ?
C97 C96 C95 120(2) . . ?
C97 C96 H96A 120.2 . . ?
C95 C96 H96A 120.2 . . ?
C96 C97 C98 121(2) . . ?
C96 C97 H97A 119.7 . . ?
C98 C97 H97A 119.7 . . ?
C97 C98 C99 118(2) . . ?
C97 C98 H98A 120.8 . . ?
C99 C98 H98A 120.8 . . ?
C98 C99 C94 123(2) . . ?
C98 C99 H99A 118.7 . . ?
C94 C99 H99A 118.7 . . ?
N12 C100 P12 113.1(16) . . ?
N12 C100 H10C 108.9 . . ?
P12 C100 H10C 108.9 . . ?
N12 C100 H10D 108.9 . . ?
P12 C100 H10D 108.9 . . ?
H10C C100 H10D 107.8 . . ?
C103 C101 C102 109(2) . . ?
C103 C101 N12 112(2) . . ?
C102 C101 N12 107(2) . . ?
C103 C101 H10E 109.4 . . ?
C102 C101 H10E 109.4 . . ?
N12 C101 H10E 109.4 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C108 C103 C104 120(3) . . ?
C108 C103 C101 116(2) . . ?
C104 C103 C101 124(3) . . ?
C105 C104 C103 121(3) . . ?
C105 C104 H10I 119.6 . . ?
C103 C104 H10I 119.6 . . ?
C104 C105 C106 119(3) . . ?
C104 C105 H10K 120.4 . . ?
C106 C105 H10K 120.4 . . ?
C107 C106 C105 119(3) . . ?
C107 C106 H10L 120.4 . . ?
C105 C106 H10L 120.4 . . ?
C106 C107 C108 122(3) . . ?
C106 C107 H10M 119.2 . . ?
C108 C107 H10M 119.2 . . ?
C103 C108 C107 119(3) . . ?
C103 C108 H10N 120.6 . . ?
C107 C108 H10N 120.6 . . ?
N13 C109 P13 116.7(13) . . ?
N13 C109 H10O 108.1 . . ?
P13 C109 H10O 108.1 . . ?
N13 C109 H10P 108.1 . . ?
P13 C109 H10P 108.1 . . ?
H10O C109 H10P 107.3 . . ?
C112 C110 N13 112.5(16) . . ?
C112 C110 C111 113.8(17) . . ?
N13 C110 C111 109.1(15) . . ?
C112 C110 H11B 107.0 . . ?
N13 C110 H11B 107.0 . . ?
C111 C110 H11B 107.0 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C113 C112 C117 117(2) . . ?
C113 C112 C110 122.0(17) . . ?
C117 C112 C110 121.0(16) . . ?
C114 C113 C112 121(2) . . ?
C114 C113 H11F 119.3 . . ?
C112 C113 H11F 119.3 . . ?
C115 C114 C113 122(2) . . ?
C115 C114 H11G 119.2 . . ?
C113 C114 H11G 119.2 . . ?
C116 C115 C114 117(2) . . ?
C116 C115 H11H 121.5 . . ?
C114 C115 H11H 121.5 . . ?
C115 C116 C117 122(2) . . ?
C115 C116 H11I 119.1 . . ?
C117 C116 H11I 119.1 . . ?
C116 C117 C112 121(2) . . ?
C116 C117 H11J 119.4 . . ?
C112 C117 H11J 119.4 . . ?
N14 C118 P14 114.6(12) . . ?
N14 C118 H11K 108.6 . . ?
P14 C118 H11K 108.6 . . ?
N14 C118 H11L 108.6 . . ?
P14 C118 H11L 108.6 . . ?
H11K C118 H11L 107.6 . . ?
C121 C119 C120 113(2) . . ?
C121 C119 N14 108.8(16) . . ?
C120 C119 N14 108.5(17) . . ?
C121 C119 H11M 108.9 . . ?
C120 C119 H11M 108.9 . . ?
N14 C119 H11M 108.9 . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C126 C121 C122 118(3) . . ?
C126 C121 C119 121(2) . . ?
C122 C121 C119 120(2) . . ?
C123 C122 C121 123(3) . . ?
C123 C122 H12G 118.6 . . ?
C121 C122 H12G 118.6 . . ?
C124 C123 C122 117(3) . . ?
C124 C123 H12H 121.7 . . ?
C122 C123 H12H 121.7 . . ?
C123 C124 C125 123(3) . . ?
C123 C124 H12I 118.7 . . ?
C125 C124 H12I 118.7 . . ?
C126 C125 C124 119(3) . . ?
C126 C125 H12J 120.7 . . ?
C124 C125 H12J 120.7 . . ?
C121 C126 C125 120(3) . . ?
C121 C126 H12K 119.8 . . ?
C125 C126 H12K 119.8 . . ?
N15 C127 P15 115.3(13) . . ?
N15 C127 H12L 108.4 . . ?
P15 C127 H12L 108.4 . . ?
N15 C127 H12M 108.4 . . ?
P15 C127 H12M 108.4 . . ?
H12L C127 H12M 107.5 . . ?
C130 C128 N15 111.9(15) . . ?
C130 C128 C129 112.4(16) . . ?
N15 C128 C129 107.1(16) . . ?
C130 C128 H12N 108.5 . . ?
N15 C128 H12N 108.5 . . ?
C129 C128 H12N 108.5 . . ?
C128 C129 H12O 109.5 . . ?
C128 C129 H12P 109.5 . . ?
H12O C129 H12P 109.5 . . ?
C128 C129 H12Q 109.5 . . ?
H12O C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C131 C130 C135 119.9(17) . . ?
C131 C130 C128 121.8(15) . . ?
C135 C130 C128 118.3(15) . . ?
C130 C131 C132 119.1(17) . . ?
C130 C131 H13A 120.5 . . ?
C132 C131 H13A 120.5 . . ?
C131 C132 C133 120.5(18) . . ?
C131 C132 H13B 119.8 . . ?
C133 C132 H13B 119.8 . . ?
C134 C133 C132 120.7(18) . . ?
C134 C133 H13C 119.6 . . ?
C132 C133 H13C 119.6 . . ?
C133 C134 C135 117.8(18) . . ?
C133 C134 H13D 121.1 . . ?
C135 C134 H13D 121.1 . . ?
C130 C135 C134 122.0(18) . . ?
C130 C135 H13E 119.0 . . ?
C134 C135 H13E 119.0 . . ?
N16 C136 P16 113.8(13) . . ?
N16 C136 H13F 108.8 . . ?
P16 C136 H13F 108.8 . . ?
N16 C136 H13G 108.8 . . ?
P16 C136 H13G 108.8 . . ?
H13F C136 H13G 107.7 . . ?
C138 C137 C139 109.9(17) . . ?
C138 C137 N16 109.0(15) . . ?
C139 C137 N16 112.3(14) . . ?
C138 C137 H13H 108.5 . . ?
C139 C137 H13H 108.5 . . ?
N16 C137 H13H 108.5 . . ?
C137 C138 H13I 109.5 . . ?
C137 C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
H13I C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C144 C139 C140 120(2) . . ?
C144 C139 C137 116.4(16) . . ?
C140 C139 C137 123.4(15) . . ?
C141 C140 C139 118(2) . . ?
C141 C140 H14B 120.9 . . ?
C139 C140 H14B 120.9 . . ?
C142 C141 C140 123(2) . . ?
C142 C141 H14C 118.5 . . ?
C140 C141 H14C 118.5 . . ?
C141 C142 C143 117(2) . . ?
C141 C142 H14D 121.3 . . ?
C143 C142 H14D 121.3 . . ?
C142 C143 C144 121(2) . . ?
C142 C143 H14E 119.4 . . ?
C144 C143 H14E 119.4 . . ?
C143 C144 C139 120(2) . . ?
C143 C144 H14F 120.0 . . ?
C139 C144 H14F 120.0 . . ?
N17 C145 P17 113.3(12) . . ?
N17 C145 H14G 108.9 . . ?
P17 C145 H14G 108.9 . . ?
N17 C145 H14H 108.9 . . ?
P17 C145 H14H 108.9 . . ?
H14G C145 H14H 107.7 . . ?
C147 C146 N17 110.3(15) . . ?
C147 C146 C148 113.0(16) . . ?
N17 C146 C148 107.1(14) . . ?
C147 C146 H14I 108.8 . . ?
N17 C146 H14I 108.8 . . ?
C148 C146 H14I 108.8 . . ?
C146 C147 H14J 109.5 . . ?
C146 C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
C146 C147 H14L 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C153 C148 C149 120.1(17) . . ?
C153 C148 C146 122.2(17) . . ?
C149 C148 C146 117.5(18) . . ?
C148 C149 C150 120.5(19) . . ?
C148 C149 H14M 119.8 . . ?
C150 C149 H14M 119.8 . . ?
C151 C150 C149 118.6(19) . . ?
C151 C150 H15B 120.7 . . ?
C149 C150 H15B 120.7 . . ?
C150 C151 C152 119.4(18) . . ?
C150 C151 H15C 120.3 . . ?
C152 C151 H15C 120.3 . . ?
C153 C152 C151 119.9(19) . . ?
C153 C152 H15D 120.0 . . ?
C151 C152 H15D 120.0 . . ?
C148 C153 C152 121.4(19) . . ?
C148 C153 H15E 119.3 . . ?
C152 C153 H15E 119.3 . . ?
N18 C154 P18 117.6(13) . . ?
N18 C154 H15F 107.9 . . ?
P18 C154 H15F 107.9 . . ?
N18 C154 H15G 107.9 . . ?
P18 C154 H15G 107.9 . . ?
H15F C154 H15G 107.2 . . ?
C156 C155 C157 115.6(18) . . ?
C156 C155 N18 107.9(15) . . ?
C157 C155 N18 108.4(16) . . ?
C156 C155 H15H 108.2 . . ?
C157 C155 H15H 108.2 . . ?
N18 C155 H15H 108.2 . . ?
C155 C156 H15I 109.5 . . ?
C155 C156 H15J 109.5 . . ?
H15I C156 H15J 109.5 . . ?
C155 C156 H15K 109.5 . . ?
H15I C156 H15K 109.5 . . ?
H15J C156 H15K 109.5 . . ?
C162 C157 C158 118(2) . . ?
C162 C157 C155 122.3(17) . . ?
C158 C157 C155 119.0(17) . . ?
C157 C158 C159 121(2) . . ?
C157 C158 H15L 119.3 . . ?
C159 C158 H15L 119.3 . . ?
C160 C159 C158 119(2) . . ?
C160 C159 H15M 120.5 . . ?
C158 C159 H15M 120.5 . . ?
C159 C160 C161 120(2) . . ?
C159 C160 H16B 119.9 . . ?
C161 C160 H16B 119.9 . . ?
C160 C161 C162 120(2) . . ?
C160 C161 H16C 120.2 . . ?
C162 C161 H16C 120.2 . . ?
C157 C162 C161 121(2) . . ?
C157 C162 H16D 119.6 . . ?
C161 C162 H16D 119.6 . . ?
C1 N1 C2 112.2(13) . . ?
C1 N1 H1C 109.0 . . ?
C2 N1 H1C 109.2 . . ?
C1 N1 H1D 109.4 . . ?
C2 N1 H1D 108.9 . . ?
H1C N1 H1D 108.0 . . ?
C10 N2 C11 115.9(14) . . ?
C10 N2 H2B 108.1 . . ?
C11 N2 H2B 108.9 . . ?
C10 N2 H2C 108.1 . . ?
C11 N2 H2C 107.9 . . ?
H2B N2 H2C 107.7 . . ?
C20 N3 C19 112.4(14) . . ?
C20 N3 H3D 108.3 . . ?
C19 N3 H3D 108.7 . . ?
C20 N3 H3E 109.8 . . ?
C19 N3 H3E 109.5 . . ?
H3D N3 H3E 108.1 . . ?
C28 N4 C29 113.3(16) . . ?
C28 N4 H4A 109.1 . . ?
C29 N4 H4A 108.3 . . ?
C28 N4 H4B 108.7 . . ?
C29 N4 H4B 109.4 . . ?
H4A N4 H4B 108.1 . . ?
C38 N5 C37 115.3(15) . . ?
C38 N5 H5B 109.5 . . ?
C37 N5 H5B 108.1 . . ?
C38 N5 H5C 107.8 . . ?
C37 N5 H5C 108.2 . . ?
H5B N5 H5C 107.7 . . ?
C46 N6 C47 114.4(15) . . ?
C46 N6 H6B 108.8 . . ?
C47 N6 H6B 109.6 . . ?
C46 N6 H6C 107.8 . . ?
C47 N6 H6C 108.3 . . ?
H6B N6 H6C 107.8 . . ?
C56 N7 C55 114.1(15) . . ?
C56 N7 H7B 108.7 . . ?
C55 N7 H7B 109.2 . . ?
C56 N7 H7C 108.5 . . ?
C55 N7 H7C 108.3 . . ?
H7B N7 H7C 107.9 . . ?
C65 N8 C64 113.7(13) . . ?
C65 N8 H8B 109.4 . . ?
C64 N8 H8B 109.0 . . ?
C65 N8 H8C 108.4 . . ?
C64 N8 H8C 108.4 . . ?
H8B N8 H8C 107.9 . . ?
C74 N9 C73 113.7(15) . . ?
C74 N9 H9B 109.1 . . ?
C73 N9 H9B 108.2 . . ?
C74 N9 H9C 108.7 . . ?
C73 N9 H9C 109.1 . . ?
H9B N9 H9C 108.0 . . ?
C82 N10 C83 109.4(18) . . ?
C82 N10 H10Q 110.2 . . ?
C83 N10 H10Q 110.3 . . ?
C82 N10 H10R 109.0 . . ?
C83 N10 H10R 109.5 . . ?
H10Q N10 H10R 108.4 . . ?
C92 N11 C91 117.4(15) . . ?
C92 N11 H11N 108.7 . . ?
C91 N11 H11N 107.8 . . ?
C92 N11 H11O 107.4 . . ?
C91 N11 H11O 107.6 . . ?
H11N N11 H11O 107.5 . . ?
C100 N12 C101 112(2) . . ?
C100 N12 H12R 109.3 . . ?
C101 N12 H12R 110.4 . . ?
C100 N12 H12S 108.9 . . ?
C101 N12 H12S 107.9 . . ?
H12R N12 H12S 108.2 . . ?
C110 N13 C109 115.3(14) . . ?
C110 N13 H13L 109.1 . . ?
C109 N13 H13L 108.4 . . ?
C110 N13 H13M 108.1 . . ?
C109 N13 H13M 108.0 . . ?
H13L N13 H13M 107.7 . . ?
C118 N14 C119 114.7(14) . . ?
C118 N14 H14N 108.6 . . ?
C119 N14 H14N 108.7 . . ?
C118 N14 H14O 108.3 . . ?
C119 N14 H14O 108.5 . . ?
H14N N14 H14O 107.8 . . ?
C127 N15 C128 112.2(15) . . ?
C127 N15 H15N 108.9 . . ?
C128 N15 H15N 109.6 . . ?
C127 N15 H15O 108.8 . . ?
C128 N15 H15O 109.1 . . ?
H15N N15 H15O 108.2 . . ?
C136 N16 C137 114.5(14) . . ?
C136 N16 H16E 108.4 . . ?
C137 N16 H16E 108.9 . . ?
C136 N16 H16F 108.5 . . ?
C137 N16 H16F 108.5 . . ?
H16E N16 H16F 107.8 . . ?
C145 N17 C146 111.5(13) . . ?
C145 N17 H17B 109.7 . . ?
C146 N17 H17B 109.0 . . ?
C145 N17 H17C 109.0 . . ?
C146 N17 H17C 109.5 . . ?
H17B N17 H17C 108.1 . . ?
C154 N18 C155 115.9(14) . . ?
C154 N18 H18B 107.6 . . ?
C155 N18 H18B 109.7 . . ?
C154 N18 H18C 108.0 . . ?
C155 N18 H18C 107.7 . . ?
H18B N18 H18C 107.7 . . ?
P1 O1 Sm1 149.4(7) . . ?
P1 O1 Sm2 93.1(5) . . ?
Sm1 O1 Sm2 110.1(4) . . ?
P1 O2 Sm2 102.1(5) . . ?
P2 O4 Sm1 131.1(7) . . ?
P2 O5 Sm2 136.6(7) . . ?
P3 O7 Sm2 151.9(7) . . ?
P3 O7 Sm1 95.7(5) . . ?
Sm2 O7 Sm1 111.8(5) . . ?
P3 O8 Sm1 101.1(6) . . ?
P4 O10 Sm3 152.4(7) . . ?
P4 O10 Sm2 95.1(5) . . ?
Sm3 O10 Sm2 111.1(4) . . ?
P4 O11 Sm2 101.9(6) . . ?
P5 O13 Sm2 142.3(7) . . ?
P5 O13 Sm3 95.3(6) . . ?
Sm2 O13 Sm3 115.9(5) . . ?
P5 O14 Sm3 100.5(6) . . ?
P6 O16 Sm2 139.4(7) . . ?
P6 O17 Sm3 137.3(7) . . ?
P6 O18 H18D 109.5 . . ?
P7 O19 Sm3 102.3(5) . . ?
P7 O20 Sm1 151.1(7) . 2_656 ?
P7 O20 Sm3 94.7(6) . . ?
Sm1 O20 Sm3 109.2(4) 2_656 . ?
P8 O22 Sm3 148.1(7) . . ?
P8 O22 Sm1 94.3(6) . 2_656 ?
Sm3 O22 Sm1 110.4(4) . 2_656 ?
P8 O24 Sm1 102.4(6) . 2_656 ?
P9 O25 Sm3 135.3(7) . . ?
P9 O26 Sm1 129.4(7) . 2_656 ?
P9 O27 H27B 109.5 . . ?
P10 O28 Sm4 143.6(9) . . ?
P10 O29 Sm6 133.2(9) . 2_547 ?
P11 O31 Sm4 107.2(6) . . ?
P11 O32 Sm6 164.6(8) . 2_547 ?
P11 O32 Sm4 87.3(6) . . ?
Sm6 O32 Sm4 104.5(4) 2_547 . ?
P11 O33 H33B 109.5 . . ?
P12 O34 Sm4 133.4(7) . . ?
P12 O35 Sm5 130.0(7) . . ?
P13 O37 Sm4 101.1(6) . . ?
P13 O38 Sm5 146.1(7) . . ?
P13 O38 Sm4 96.1(6) . . ?
Sm5 O38 Sm4 109.9(5) . . ?
P14 O40 Sm4 154.7(7) . . ?
P14 O40 Sm5 95.8(6) . . ?
Sm4 O40 Sm5 108.5(5) . . ?
P14 O41 Sm5 103.7(6) . . ?
P15 O43 Sm5 134.4(7) . . ?
P15 O44 Sm6 134.5(7) . . ?
P16 O46 Sm5 99.7(5) . . ?
P16 O47 Sm6 150.5(7) . . ?
P16 O47 Sm5 97.2(6) . . ?
Sm6 O47 Sm5 111.3(4) . . ?
P17 O49 Sm5 154.3(7) . . ?
P17 O49 Sm6 96.4(6) . . ?
Sm5 O49 Sm6 108.0(4) . . ?
P17 O50 Sm6 100.5(6) . . ?
P18 O52 Sm6 99.4(6) . . ?
P18 O53 Sm4 142.1(7) . 2_557 ?
P18 O53 Sm6 94.2(5) . . ?
Sm4 O53 Sm6 118.2(5) 2_557 . ?
O56 N19 O57 118.8(19) . . ?
O56 N19 O55 123.9(18) . . ?
O57 N19 O55 117.3(19) . . ?
O58 N20 O60 120(2) . . ?
O58 N20 O59 115(2) . . ?
O60 N20 O59 124(2) . . ?
O63 N21 O62 122.7(11) . . ?
O63 N21 O61 119.4(11) . . ?
O62 N21 O61 117.9(11) . . ?
O65 N22 O66 120.5(11) . . ?
O65 N22 O64 119.6(11) . . ?
O66 N22 O64 119.2(11) . . ?
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 O4 2.322(11) . ?
Sm1 O1 2.387(11) . ?
Sm1 O8 2.409(12) . ?
Sm1 O24 2.420(11) 2_646 ?
Sm1 O20 2.421(12) 2_646 ?
Sm1 O26 2.426(12) 2_646 ?
Sm1 O7 2.542(11) . ?
Sm1 O22 2.615(12) 2_646 ?
Sm1 P3 3.091(5) . ?
Sm1 P8 3.140(5) 2_646 ?
Sm1 Sm3 4.0951(16) 2_646 ?
Sm2 O5 2.325(12) . ?
Sm2 O16 2.387(11) . ?
Sm2 O13 2.390(12) . ?
Sm2 O7 2.396(11) . ?
Sm2 O2 2.401(10) . ?
Sm2 O11 2.475(11) . ?
Sm2 O1 2.601(11) . ?
Sm2 O10 2.657(12) . ?
Sm2 P1 3.101(4) . ?
Sm2 P4 3.174(5) . ?
Sm3 O22 2.368(12) . ?
Sm3 O10 2.396(11) . ?
Sm3 O17 2.400(12) . ?
Sm3 O25 2.410(12) . ?
Sm3 O14 2.424(11) . ?
Sm3 O19 2.438(11) . ?
Sm3 O13 2.528(12) . ?
Sm3 O20 2.602(12) . ?
Sm3 P7 3.129(5) . ?
Sm3 Sm1 4.0951(16) 2_656 ?
Sm4 O28 2.337(15) . ?
Sm4 O34 2.342(12) . ?
Sm4 O53 2.370(12) 2_547 ?
Sm4 O40 2.382(13) . ?
Sm4 O31 2.436(12) . ?
Sm4 O37 2.439(12) . ?
Sm4 O38 2.571(12) . ?
Sm4 O32 2.939(14) . ?
Sm4 P13 3.132(5) . ?
Sm4 P11 3.242(5) . ?
Sm5 O38 2.384(12) . ?
Sm5 O35 2.393(11) . ?
Sm5 O43 2.396(12) . ?
Sm5 O49 2.397(12) . ?
Sm5 O41 2.424(12) . ?
Sm5 O46 2.453(11) . ?
Sm5 O47 2.525(12) . ?
Sm5 O40 2.617(12) . ?
Sm5 P16 3.110(5) . ?
Sm5 P14 3.165(5) . ?
Sm6 O47 2.353(11) . ?
Sm6 O29 2.360(14) 2_557 ?
Sm6 O44 2.366(12) . ?
Sm6 O32 2.424(12) 2_557 ?
Sm6 O52 2.456(11) . ?
Sm6 O50 2.472(11) . ?
Sm6 O49 2.580(12) . ?
Sm6 O53 2.583(12) . ?
Sm6 P17 3.143(5) . ?
P1 O3 1.515(12) . ?
P1 O2 1.522(12) . ?
P1 O1 1.553(11) . ?
P1 C1 1.823(18) . ?
P2 O6 1.511(13) . ?
P2 O5 1.518(12) . ?
P2 O4 1.527(12) . ?
P2 C10 1.846(17) . ?
P3 O7 1.523(12) . ?
P3 O8 1.529(12) . ?
P3 O9 1.536(13) . ?
P3 C19 1.780(19) . ?
P4 O12 1.502(14) . ?
P4 O10 1.518(12) . ?
P4 O11 1.541(12) . ?
P4 C28 1.819(17) . ?
P5 O15 1.489(13) . ?
P5 O14 1.507(12) . ?
P5 O13 1.539(13) . ?
P5 C37 1.824(17) . ?
P6 O16 1.493(13) . ?
P6 O17 1.507(13) . ?
P6 O18 1.578(14) . ?
P6 C46 1.83(2) . ?
P7 O19 1.508(12) . ?
P7 O21 1.510(14) . ?
P7 O20 1.538(12) . ?
P7 C55 1.803(18) . ?
P8 O23 1.519(12) . ?
P8 O24 1.548(13) . ?
P8 O22 1.554(12) . ?
P8 C64 1.808(17) . ?
P8 Sm1 3.140(5) 2_656 ?
P9 O25 1.515(12) . ?
P9 O26 1.529(13) . ?
P9 O27 1.559(13) . ?
P9 C73 1.822(19) . ?
P10 O29 1.489(14) . ?
P10 O30 1.49(2) . ?
P10 O28 1.530(15) . ?
P10 C82 1.83(3) . ?
P11 O32 1.516(13) . ?
P11 O31 1.537(13) . ?
P11 O33 1.534(13) . ?
P11 C91 1.83(2) . ?
P12 O34 1.501(12) . ?
P12 O36 1.502(13) . ?
P12 O35 1.519(12) . ?
P12 C100 1.87(2) . ?
P13 O39 1.485(14) . ?
P13 O38 1.538(13) . ?
P13 O37 1.551(13) . ?
P13 C109 1.81(2) . ?
P14 O42 1.452(15) . ?
P14 O40 1.534(13) . ?
P14 O41 1.540(13) . ?
P14 C118 1.825(17) . ?
P15 O45 1.498(13) . ?
P15 O43 1.520(12) . ?
P15 O44 1.533(14) . ?
P15 C127 1.839(18) . ?
P16 O48 1.500(12) . ?
P16 O47 1.527(11) . ?
P16 O46 1.544(12) . ?
P16 C136 1.804(19) . ?
P17 O51 1.502(12) . ?
P17 O49 1.531(12) . ?
P17 O50 1.543(14) . ?
P17 C145 1.846(17) . ?
P18 O54 1.504(12) . ?
P18 O52 1.549(13) . ?
P18 O53 1.554(12) . ?
P18 C154 1.818(18) . ?
C1 N1 1.52(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.48(3) . ?
C2 C4 1.51(3) . ?
C2 N1 1.56(2) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.379(12) . ?
C4 C5 1.383(12) . ?
C5 C6 1.382(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(13) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.379(12) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 N2 1.49(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.50(3) . ?
C11 N2 1.51(2) . ?
C11 C13 1.52(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.383(14) . ?
C13 C18 1.41(3) . ?
C14 C15 1.386(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(13) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 N3 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.52(2) . ?
C20 C22 1.53(3) . ?
C20 C21 1.53(3) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.399(12) . ?
C22 C23 1.400(12) . ?
C23 C24 1.397(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.398(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(12) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 N4 1.49(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.48(3) . ?
C29 C31 1.52(3) . ?
C29 N4 1.56(3) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.386(13) . ?
C31 C36 1.397(13) . ?
C32 C33 1.391(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(13) . ?
C33 H33A 0.9500 . ?
C34 C35 1.391(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.390(13) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N5 1.50(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.48(3) . ?
C38 N5 1.49(2) . ?
C38 C39 1.53(3) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.398(13) . ?
C40 C41 1.399(13) . ?
C41 C42 1.397(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.396(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.398(13) . ?
C43 H43A 0.9500 . ?
C44 C45 1.391(13) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 N6 1.49(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C49 1.50(3) . ?
C47 C48 1.52(3) . ?
C47 N6 1.54(2) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.401(14) . ?
C49 C50 1.404(14) . ?
C50 C51 1.398(14) . ?
C50 H50A 0.9500 . ?
C51 C52 1.395(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.397(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.408(14) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 N7 1.50(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N7 1.49(2) . ?
C56 C57 1.51(3) . ?
C56 C58 1.52(3) . ?
C56 H56A 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.378(13) . ?
C58 C63 1.378(13) . ?
C59 C60 1.377(13) . ?
C59 H59A 0.9500 . ?
C60 C61 1.382(13) . ?
C60 H60A 0.9500 . ?
C61 C62 1.378(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.378(13) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 N8 1.52(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N8 1.51(2) . ?
C65 C67 1.52(3) . ?
C65 C66 1.56(3) . ?
C65 H65A 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.378(12) . ?
C67 C68 1.379(12) . ?
C68 C69 1.376(12) . ?
C68 H68A 0.9500 . ?
C69 C70 1.374(12) . ?
C69 H69A 0.9500 . ?
C70 C71 1.378(13) . ?
C70 H70A 0.9500 . ?
C71 C72 1.379(12) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 N9 1.51(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 N9 1.50(2) . ?
C74 C76 1.53(3) . ?
C74 C75 1.56(3) . ?
C74 H74A 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.380(13) . ?
C76 C81 1.381(12) . ?
C77 C78 1.380(12) . ?
C77 H77A 0.9500 . ?
C78 C79 1.386(13) . ?
C78 H78A 0.9500 . ?
C79 C80 1.378(13) . ?
C79 H79A 0.9500 . ?
C80 C81 1.381(12) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 N10 1.51(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C85 1.50(3) . ?
C83 N10 1.54(3) . ?
C83 C84 1.57(3) . ?
C83 H83A 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C90 1.402(14) . ?
C85 C86 1.402(13) . ?
C86 C87 1.399(14) . ?
C86 H86A 0.9500 . ?
C87 C88 1.396(14) . ?
C87 H87A 0.9500 . ?
C88 C89 1.398(14) . ?
C88 H88A 0.9500 . ?
C89 C90 1.405(14) . ?
C89 H89A 0.9500 . ?
C90 H90A 0.9500 . ?
C91 N11 1.48(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 N11 1.48(2) . ?
C92 C94 1.50(3) . ?
C92 C93 1.57(3) . ?
C92 H92A 1.0000 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.381(14) . ?
C94 C99 1.39(3) . ?
C95 C96 1.384(14) . ?
C95 H95A 0.9500 . ?
C96 C97 1.379(14) . ?
C96 H96A 0.9500 . ?
C97 C98 1.380(14) . ?
C97 H97A 0.9500 . ?
C98 C99 1.380(14) . ?
C98 H98A 0.9500 . ?
C99 H99A 0.9500 . ?
C100 N12 1.45(3) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C103 1.47(4) . ?
C101 C102 1.53(4) . ?
C101 N12 1.55(3) . ?
C101 H10E 1.0000 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C103 C108 1.412(17) . ?
C103 C104 1.416(16) . ?
C104 C105 1.415(16) . ?
C104 H10I 0.9500 . ?
C105 C106 1.416(17) . ?
C105 H10K 0.9500 . ?
C106 C107 1.413(17) . ?
C106 H10L 0.9500 . ?
C107 C108 1.417(17) . ?
C107 H10M 0.9500 . ?
C108 H10N 0.9500 . ?
C109 N13 1.51(2) . ?
C109 H10O 0.9900 . ?
C109 H10P 0.9900 . ?
C110 C112 1.48(3) . ?
C110 N13 1.49(2) . ?
C110 C111 1.54(2) . ?
C110 H11B 1.0000 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 C113 1.383(14) . ?
C112 C117 1.388(14) . ?
C113 C114 1.382(14) . ?
C113 H11F 0.9500 . ?
C114 C115 1.381(14) . ?
C114 H11G 0.9500 . ?
C115 C116 1.378(14) . ?
C115 H11H 0.9500 . ?
C116 C117 1.383(13) . ?
C116 H11I 0.9500 . ?
C117 H11J 0.9500 . ?
C118 N14 1.45(2) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 C121 1.51(3) . ?
C119 C120 1.53(3) . ?
C119 N14 1.55(2) . ?
C119 H11M 1.0000 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 C126 1.375(15) . ?
C121 C122 1.377(15) . ?
C122 C123 1.375(15) . ?
C122 H12G 0.9500 . ?
C123 C124 1.371(15) . ?
C123 H12H 0.9500 . ?
C124 C125 1.377(15) . ?
C124 H12I 0.9500 . ?
C125 C126 1.375(15) . ?
C125 H12J 0.9500 . ?
C126 H12K 0.9500 . ?
C127 N15 1.50(2) . ?
C127 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C128 C130 1.51(3) . ?
C128 N15 1.52(2) . ?
C128 C129 1.57(3) . ?
C128 H12N 1.0000 . ?
C129 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C130 C131 1.376(12) . ?
C130 C135 1.377(12) . ?
C131 C132 1.383(12) . ?
C131 H13A 0.9500 . ?
C132 C133 1.388(12) . ?
C132 H13B 0.9500 . ?
C133 C134 1.380(12) . ?
C133 H13C 0.9500 . ?
C134 C135 1.383(12) . ?
C134 H13D 0.9500 . ?
C135 H13E 0.9500 . ?
C136 N16 1.49(2) . ?
C136 H13F 0.9900 . ?
C136 H13G 0.9900 . ?
C137 C138 1.50(3) . ?
C137 C139 1.50(3) . ?
C137 N16 1.53(2) . ?
C137 H13H 1.0000 . ?
C138 H13I 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C139 C144 1.393(13) . ?
C139 C140 1.394(13) . ?
C140 C141 1.392(13) . ?
C140 H14B 0.9500 . ?
C141 C142 1.388(13) . ?
C141 H14C 0.9500 . ?
C142 C143 1.390(13) . ?
C142 H14D 0.9500 . ?
C143 C144 1.393(13) . ?
C143 H14E 0.9500 . ?
C144 H14F 0.9500 . ?
C145 N17 1.49(2) . ?
C145 H14G 0.9900 . ?
C145 H14H 0.9900 . ?
C146 C147 1.47(3) . ?
C146 N17 1.54(2) . ?
C146 C148 1.55(2) . ?
C146 H14I 1.0000 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C148 C153 1.36(3) . ?
C148 C149 1.40(3) . ?
C149 C150 1.43(3) . ?
C149 H14M 0.9500 . ?
C150 C151 1.41(3) . ?
C150 H15B 0.9500 . ?
C151 C152 1.42(3) . ?
C151 H15C 0.9500 . ?
C152 C153 1.39(3) . ?
C152 H15D 0.9500 . ?
C153 H15E 0.9500 . ?
C154 N18 1.47(2) . ?
C154 H15F 0.9900 . ?
C154 H15G 0.9900 . ?
C155 C156 1.503(13) . ?
C155 C157 1.53(3) . ?
C155 N18 1.55(2) . ?
C155 H15H 1.0000 . ?
C156 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C157 C162 1.383(14) . ?
C157 C158 1.384(14) . ?
C158 C159 1.385(14) . ?
C158 H15L 0.9500 . ?
C159 C160 1.380(14) . ?
C159 H15M 0.9500 . ?
C160 C161 1.382(14) . ?
C160 H16B 0.9500 . ?
C161 C162 1.384(14) . ?
C161 H16C 0.9500 . ?
C162 H16D 0.9500 . ?
N1 H1C 0.9002 . ?
N1 H1D 0.8997 . ?
N2 H2B 0.8999 . ?
N2 H2C 0.9000 . ?
N3 H3D 0.9001 . ?
N3 H3E 0.9000 . ?
N4 H4A 0.9001 . ?
N4 H4B 0.8997 . ?
N5 H5B 0.9002 . ?
N5 H5C 0.8995 . ?
N6 H6B 0.9001 . ?
N6 H6C 0.8999 . ?
N7 H7B 0.9002 . ?
N7 H7C 0.9002 . ?
N8 H8B 0.9000 . ?
N8 H8C 0.9000 . ?
N9 H9B 0.9000 . ?
N9 H9C 0.9000 . ?
N10 H10Q 0.9001 . ?
N10 H10R 0.9000 . ?
N11 H11N 0.9002 . ?
N11 H11O 0.8999 . ?
N12 H12R 0.9000 . ?
N12 H12S 0.8997 . ?
N13 H13L 0.8997 . ?
N13 H13M 0.9000 . ?
N14 H14N 0.9000 . ?
N14 H14O 0.9000 . ?
N15 H15N 0.8999 . ?
N15 H15O 0.8999 . ?
N16 H16E 0.8998 . ?
N16 H16F 0.9002 . ?
N17 H17B 0.8999 . ?
N17 H17C 0.9001 . ?
N18 H18B 0.9000 . ?
N18 H18C 0.9001 . ?
O18 H18D 0.8400 . ?
O20 Sm1 2.421(12) 2_656 ?
O22 Sm1 2.615(12) 2_656 ?
O24 Sm1 2.420(11) 2_656 ?
O26 Sm1 2.426(12) 2_656 ?
O27 H27B 0.8400 . ?
O29 Sm6 2.360(14) 2_547 ?
O32 Sm6 2.424(12) 2_547 ?
O33 H33B 0.8400 . ?
O53 Sm4 2.370(12) 2_557 ?
N19 O56 1.218(13) . ?
N19 O57 1.219(13) . ?
N19 O55 1.221(13) . ?
N20 O58 1.239(16) . ?
N20 O60 1.242(15) . ?
N20 O59 1.243(15) . ?
N21 O63 1.124(17) . ?
N21 O62 1.156(17) . ?
N21 O61 1.172(18) . ?
N22 O65 1.38(3) . ?
N22 O66 1.39(3) . ?
N22 O64 1.39(3) . ?
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
O3 P1 C1 N1 179.0(12) . . . . ?
O2 P1 C1 N1 54.1(14) . . . . ?
O1 P1 C1 N1 -61.4(13) . . . . ?
Sm2 P1 C1 N1 0.4(15) . . . . ?
C3 C2 C4 C9 128(2) . . . . ?
N1 C2 C4 C9 -108(2) . . . . ?
C3 C2 C4 C5 -49(3) . . . . ?
N1 C2 C4 C5 76(3) . . . . ?
C9 C4 C5 C6 1(4) . . . . ?
C2 C4 C5 C6 178(2) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 C9 0(4) . . . . ?
C5 C4 C9 C8 -1(4) . . . . ?
C2 C4 C9 C8 -178(2) . . . . ?
C7 C8 C9 C4 1(4) . . . . ?
O6 P2 C10 N2 -141.0(11) . . . . ?
O5 P2 C10 N2 100.3(12) . . . . ?
O4 P2 C10 N2 -21.5(13) . . . . ?
C12 C11 C13 C14 112(2) . . . . ?
N2 C11 C13 C14 -124(2) . . . . ?
C12 C11 C13 C18 -63(2) . . . . ?
N2 C11 C13 C18 61(2) . . . . ?
C18 C13 C14 C15 2(3) . . . . ?
C11 C13 C14 C15 -172.9(18) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C13 0(3) . . . . ?
C14 C13 C18 C17 -1(3) . . . . ?
C11 C13 C18 C17 174.3(17) . . . . ?
O7 P3 C19 N3 48.9(14) . . . . ?
O8 P3 C19 N3 -64.0(14) . . . . ?
O9 P3 C19 N3 172.9(12) . . . . ?
Sm1 P3 C19 N3 -10.5(15) . . . . ?
N3 C20 C22 C27 -105(2) . . . . ?
C21 C20 C22 C27 133(2) . . . . ?
N3 C20 C22 C23 76(2) . . . . ?
C21 C20 C22 C23 -47(3) . . . . ?
C27 C22 C23 C24 -3(3) . . . . ?
C20 C22 C23 C24 176(2) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C23 C22 C27 C26 3(3) . . . . ?
C20 C22 C27 C26 -176.8(19) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
O12 P4 C28 N4 176.7(13) . . . . ?
O10 P4 C28 N4 54.7(14) . . . . ?
O11 P4 C28 N4 -58.4(14) . . . . ?
Sm2 P4 C28 N4 -5.9(16) . . . . ?
C30 C29 C31 C32 -72(3) . . . . ?
N4 C29 C31 C32 55(3) . . . . ?
C30 C29 C31 C36 104(3) . . . . ?
N4 C29 C31 C36 -130(2) . . . . ?
C36 C31 C32 C33 -3(3) . . . . ?
C29 C31 C32 C33 172(2) . . . . ?
C31 C32 C33 C34 1(4) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 3(3) . . . . ?
C29 C31 C36 C35 -173.2(19) . . . . ?
O15 P5 C37 N5 -177.3(12) . . . . ?
O14 P5 C37 N5 58.0(14) . . . . ?
O13 P5 C37 N5 -54.4(13) . . . . ?
N5 C38 C40 C45 -119(2) . . . . ?
C39 C38 C40 C45 117(2) . . . . ?
N5 C38 C40 C41 59(3) . . . . ?
C39 C38 C40 C41 -65(3) . . . . ?
C45 C40 C41 C42 1(3) . . . . ?
C38 C40 C41 C42 -177(2) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C43 C44 C45 C40 1(3) . . . . ?
C41 C40 C45 C44 -1(3) . . . . ?
C38 C40 C45 C44 177(2) . . . . ?
O16 P6 C46 N6 -93.7(16) . . . . ?
O17 P6 C46 N6 36.1(17) . . . . ?
O18 P6 C46 N6 154.4(15) . . . . ?
C48 C47 C49 C54 116(3) . . . . ?
N6 C47 C49 C54 -122(3) . . . . ?
C48 C47 C49 C50 -73(4) . . . . ?
N6 C47 C49 C50 49(4) . . . . ?
C54 C49 C50 C51 -11(5) . . . . ?
C47 C49 C50 C51 178(3) . . . . ?
C49 C50 C51 C52 5(5) . . . . ?
C50 C51 C52 C53 5(5) . . . . ?
C51 C52 C53 C54 -9(5) . . . . ?
C50 C49 C54 C53 7(5) . . . . ?
C47 C49 C54 C53 178(3) . . . . ?
C52 C53 C54 C49 3(6) . . . . ?
O19 P7 C55 N7 -52.3(15) . . . . ?
O21 P7 C55 N7 -172.4(13) . . . . ?
O20 P7 C55 N7 62.5(14) . . . . ?
Sm3 P7 C55 N7 2.0(16) . . . . ?
N7 C56 C58 C59 41(3) . . . . ?
C57 C56 C58 C59 -83(2) . . . . ?
N7 C56 C58 C63 -144.7(19) . . . . ?
C57 C56 C58 C63 91(2) . . . . ?
C63 C58 C59 C60 0(3) . . . . ?
C56 C58 C59 C60 174(2) . . . . ?
C58 C59 C60 C61 0(4) . . . . ?
C59 C60 C61 C62 3(4) . . . . ?
C60 C61 C62 C63 -5(4) . . . . ?
C61 C62 C63 C58 5(4) . . . . ?
C59 C58 C63 C62 -2(3) . . . . ?
C56 C58 C63 C62 -176(2) . . . . ?
O23 P8 C64 N8 175.3(12) . . . . ?
O24 P8 C64 N8 49.4(15) . . . . ?
O22 P8 C64 N8 -62.3(14) . . . . ?
Sm1 P8 C64 N8 -2.7(15) 2_656 . . . ?
N8 C65 C67 C72 -130.9(19) . . . . ?
C66 C65 C67 C72 108(2) . . . . ?
N8 C65 C67 C68 58(2) . . . . ?
C66 C65 C67 C68 -63(2) . . . . ?
C72 C67 C68 C69 1(3) . . . . ?
C65 C67 C68 C69 172.6(19) . . . . ?
C67 C68 C69 C70 0(3) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C69 C70 C71 C72 -2(3) . . . . ?
C68 C67 C72 C71 -3(3) . . . . ?
C65 C67 C72 C71 -174.5(19) . . . . ?
C70 C71 C72 C67 3(3) . . . . ?
O25 P9 C73 N9 177.5(12) . . . . ?
O26 P9 C73 N9 -52.1(14) . . . . ?
O27 P9 C73 N9 65.6(14) . . . . ?
N9 C74 C76 C77 57(3) . . . . ?
C75 C74 C76 C77 -65(3) . . . . ?
N9 C74 C76 C81 -128(2) . . . . ?
C75 C74 C76 C81 109(2) . . . . ?
C81 C76 C77 C78 -1(3) . . . . ?
C74 C76 C77 C78 174.2(19) . . . . ?
C76 C77 C78 C79 1(3) . . . . ?
C77 C78 C79 C80 0(3) . . . . ?
C78 C79 C80 C81 -3(3) . . . . ?
C77 C76 C81 C80 -2(3) . . . . ?
C74 C76 C81 C80 -176.5(19) . . . . ?
C79 C80 C81 C76 3(3) . . . . ?
O29 P10 C82 N10 -70.3(19) . . . . ?
O30 P10 C82 N10 53(2) . . . . ?
O28 P10 C82 N10 167.9(16) . . . . ?
N10 C83 C85 C90 -122(2) . . . . ?
C84 C83 C85 C90 119(3) . . . . ?
N10 C83 C85 C86 54(3) . . . . ?
C84 C83 C85 C86 -64(3) . . . . ?
C90 C85 C86 C87 -5(4) . . . . ?
C83 C85 C86 C87 178(2) . . . . ?
C85 C86 C87 C88 5(4) . . . . ?
C86 C87 C88 C89 -3(4) . . . . ?
C87 C88 C89 C90 2(4) . . . . ?
C86 C85 C90 C89 4(4) . . . . ?
C83 C85 C90 C89 -180(2) . . . . ?
C88 C89 C90 C85 -2(4) . . . . ?
O32 P11 C91 N11 36.7(16) . . . . ?
O31 P11 C91 N11 -83.3(15) . . . . ?
O33 P11 C91 N11 159.3(13) . . . . ?
Sm4 P11 C91 N11 -33.6(16) . . . . ?
N11 C92 C94 C95 -131(2) . . . . ?
C93 C92 C94 C95 105(2) . . . . ?
N11 C92 C94 C99 50(3) . . . . ?
C93 C92 C94 C99 -73(3) . . . . ?
C99 C94 C95 C96 1(3) . . . . ?
C92 C94 C95 C96 -178(2) . . . . ?
C94 C95 C96 C97 -3(3) . . . . ?
C95 C96 C97 C98 2(4) . . . . ?
C96 C97 C98 C99 1(4) . . . . ?
C97 C98 C99 C94 -3(4) . . . . ?
C95 C94 C99 C98 2(3) . . . . ?
C92 C94 C99 C98 -179(2) . . . . ?
O34 P12 C100 N12 56.9(17) . . . . ?
O36 P12 C100 N12 176.5(14) . . . . ?
O35 P12 C100 N12 -63.8(16) . . . . ?
C102 C101 C103 C108 136(3) . . . . ?
N12 C101 C103 C108 -105(3) . . . . ?
C102 C101 C103 C104 -48(4) . . . . ?
N12 C101 C103 C104 70(4) . . . . ?
C108 C103 C104 C105 -5(5) . . . . ?
C101 C103 C104 C105 180(3) . . . . ?
C103 C104 C105 C106 9(5) . . . . ?
C104 C105 C106 C107 -9(5) . . . . ?
C105 C106 C107 C108 6(5) . . . . ?
C104 C103 C108 C107 1(5) . . . . ?
C101 C103 C108 C107 177(3) . . . . ?
C106 C107 C108 C103 -2(5) . . . . ?
O39 P13 C109 N13 171.8(14) . . . . ?
O38 P13 C109 N13 -62.8(15) . . . . ?
O37 P13 C109 N13 48.2(16) . . . . ?
Sm4 P13 C109 N13 -4.2(17) . . . . ?
N13 C110 C112 C113 -112(2) . . . . ?
C111 C110 C112 C113 123(2) . . . . ?
N13 C110 C112 C117 70(3) . . . . ?
C111 C110 C112 C117 -55(3) . . . . ?
C117 C112 C113 C114 2(4) . . . . ?
C110 C112 C113 C114 -177(2) . . . . ?
C112 C113 C114 C115 -1(4) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C114 C115 C116 C117 4(4) . . . . ?
C115 C116 C117 C112 -3(4) . . . . ?
C113 C112 C117 C116 0(4) . . . . ?
C110 C112 C117 C116 178(2) . . . . ?
O42 P14 C118 N14 171.8(13) . . . . ?
O40 P14 C118 N14 43.7(15) . . . . ?
O41 P14 C118 N14 -65.7(14) . . . . ?
Sm5 P14 C118 N14 -15.4(15) . . . . ?
C120 C119 C121 C126 -46(3) . . . . ?
N14 C119 C121 C126 75(3) . . . . ?
C120 C119 C121 C122 124(3) . . . . ?
N14 C119 C121 C122 -116(3) . . . . ?
C126 C121 C122 C123 -6(4) . . . . ?
C119 C121 C122 C123 -176(2) . . . . ?
C121 C122 C123 C124 -2(4) . . . . ?
C122 C123 C124 C125 5(5) . . . . ?
C123 C124 C125 C126 -1(5) . . . . ?
C122 C121 C126 C125 10(5) . . . . ?
C119 C121 C126 C125 -180(2) . . . . ?
C124 C125 C126 C121 -7(5) . . . . ?
O45 P15 C127 N15 59.7(16) . . . . ?
O43 P15 C127 N15 -62.3(15) . . . . ?
O44 P15 C127 N15 178.9(13) . . . . ?
N15 C128 C130 C131 50(3) . . . . ?
C129 C128 C130 C131 -70(2) . . . . ?
N15 C128 C130 C135 -131.1(19) . . . . ?
C129 C128 C130 C135 108(2) . . . . ?
C135 C130 C131 C132 0(3) . . . . ?
C128 C130 C131 C132 178.4(18) . . . . ?
C130 C131 C132 C133 0(3) . . . . ?
C131 C132 C133 C134 -2(3) . . . . ?
C132 C133 C134 C135 3(3) . . . . ?
C131 C130 C135 C134 2(3) . . . . ?
C128 C130 C135 C134 -177.0(18) . . . . ?
C133 C134 C135 C130 -3(3) . . . . ?
O48 P16 C136 N16 167.7(12) . . . . ?
O47 P16 C136 N16 -67.7(14) . . . . ?
O46 P16 C136 N16 42.9(14) . . . . ?
Sm5 P16 C136 N16 -10.8(15) . . . . ?
C138 C137 C139 C144 94(2) . . . . ?
N16 C137 C139 C144 -145.0(18) . . . . ?
C138 C137 C139 C140 -82(2) . . . . ?
N16 C137 C139 C140 40(3) . . . . ?
C144 C139 C140 C141 -1(3) . . . . ?
C137 C139 C140 C141 174.5(19) . . . . ?
C139 C140 C141 C142 -1(3) . . . . ?
C140 C141 C142 C143 0(3) . . . . ?
C141 C142 C143 C144 2(3) . . . . ?
C142 C143 C144 C139 -3(3) . . . . ?
C140 C139 C144 C143 2(3) . . . . ?
C137 C139 C144 C143 -173.0(19) . . . . ?
O51 P17 C145 N17 172.0(12) . . . . ?
O49 P17 C145 N17 45.4(14) . . . . ?
O50 P17 C145 N17 -67.4(14) . . . . ?
Sm6 P17 C145 N17 -13.3(15) . . . . ?
C147 C146 C148 C153 -58(2) . . . . ?
N17 C146 C148 C153 64(2) . . . . ?
C147 C146 C148 C149 117(2) . . . . ?
N17 C146 C148 C149 -121.6(18) . . . . ?
C153 C148 C149 C150 1(3) . . . . ?
C146 C148 C149 C150 -173.1(18) . . . . ?
C148 C149 C150 C151 -1(3) . . . . ?
C149 C150 C151 C152 3(3) . . . . ?
C150 C151 C152 C153 -4(3) . . . . ?
C149 C148 C153 C152 -3(3) . . . . ?
C146 C148 C153 C152 171.2(18) . . . . ?
C151 C152 C153 C148 4(3) . . . . ?
O54 P18 C154 N18 -174.6(13) . . . . ?
O52 P18 C154 N18 62.2(15) . . . . ?
O53 P18 C154 N18 -51.5(15) . . . . ?
C156 C155 C157 C162 -50(3) . . . . ?
N18 C155 C157 C162 71(3) . . . . ?
C156 C155 C157 C158 136(2) . . . . ?
N18 C155 C157 C158 -103(2) . . . . ?
C162 C157 C158 C159 1(4) . . . . ?
C155 C157 C158 C159 175(2) . . . . ?
C157 C158 C159 C160 5(4) . . . . ?
C158 C159 C160 C161 -8(4) . . . . ?
C159 C160 C161 C162 5(4) . . . . ?
C158 C157 C162 C161 -3(4) . . . . ?
C155 C157 C162 C161 -177(2) . . . . ?
C160 C161 C162 C157 0(4) . . . . ?
P1 C1 N1 C2 179.6(12) . . . . ?
C3 C2 N1 C1 -177.8(16) . . . . ?
C4 C2 N1 C1 54.0(19) . . . . ?
P2 C10 N2 C11 175.2(12) . . . . ?
C12 C11 N2 C10 -177.0(15) . . . . ?
C13 C11 N2 C10 57(2) . . . . ?
C22 C20 N3 C19 162.3(14) . . . . ?
C21 C20 N3 C19 -75.6(19) . . . . ?
P3 C19 N3 C20 156.3(12) . . . . ?
P4 C28 N4 C29 177.0(14) . . . . ?
C30 C29 N4 C28 -54(3) . . . . ?
C31 C29 N4 C28 177.1(16) . . . . ?
C40 C38 N5 C37 45(2) . . . . ?
C39 C38 N5 C37 170.9(15) . . . . ?
P5 C37 N5 C38 165.7(13) . . . . ?
P6 C46 N6 C47 177.3(13) . . . . ?
C49 C47 N6 C46 50(2) . . . . ?
C48 C47 N6 C46 173.4(17) . . . . ?
C57 C56 N7 C55 -66(2) . . . . ?
C58 C56 N7 C55 170.0(15) . . . . ?
P7 C55 N7 C56 -175.6(13) . . . . ?
C67 C65 N8 C64 62.0(19) . . . . ?
C66 C65 N8 C64 -173.0(14) . . . . ?
P8 C64 N8 C65 168.4(12) . . . . ?
C76 C74 N9 C73 57(2) . . . . ?
C75 C74 N9 C73 -178.4(16) . . . . ?
P9 C73 N9 C74 -164.7(13) . . . . ?
P10 C82 N10 C83 179.6(16) . . . . ?
C85 C83 N10 C82 56(3) . . . . ?
C84 C83 N10 C82 177.3(18) . . . . ?
C94 C92 N11 C91 43(2) . . . . ?
C93 C92 N11 C91 169.2(16) . . . . ?
P11 C91 N11 C92 162.2(14) . . . . ?
P12 C100 N12 C101 165.6(15) . . . . ?
C103 C101 N12 C100 62(3) . . . . ?
C102 C101 N12 C100 -178.3(19) . . . . ?
C112 C110 N13 C109 54(2) . . . . ?
C111 C110 N13 C109 -178.4(16) . . . . ?
P13 C109 N13 C110 -179.1(13) . . . . ?
P14 C118 N14 C119 166.8(13) . . . . ?
C121 C119 N14 C118 163.0(16) . . . . ?
C120 C119 N14 C118 -74(2) . . . . ?
P15 C127 N15 C128 -166.6(13) . . . . ?
C130 C128 N15 C127 59(2) . . . . ?
C129 C128 N15 C127 -177.3(16) . . . . ?
P16 C136 N16 C137 171.6(12) . . . . ?
C138 C137 N16 C136 -178.9(15) . . . . ?
C139 C137 N16 C136 59(2) . . . . ?
P17 C145 N17 C146 175.4(12) . . . . ?
C147 C146 N17 C145 -60(2) . . . . ?
C148 C146 N17 C145 176.3(15) . . . . ?
P18 C154 N18 C155 168.7(13) . . . . ?
C156 C155 N18 C154 171.1(16) . . . . ?
C157 C155 N18 C154 45(2) . . . . ?
O3 P1 O1 Sm1 9.0(17) . . . . ?
O2 P1 O1 Sm1 138.4(13) . . . . ?
C1 P1 O1 Sm1 -103.6(14) . . . . ?
Sm2 P1 O1 Sm1 140.1(16) . . . . ?
O3 P1 O1 Sm2 -131.1(6) . . . . ?
O2 P1 O1 Sm2 -1.8(6) . . . . ?
C1 P1 O1 Sm2 116.3(6) . . . . ?
O3 P1 O2 Sm2 129.1(6) . . . . ?
O1 P1 O2 Sm2 1.9(7) . . . . ?
C1 P1 O2 Sm2 -114.9(7) . . . . ?
O6 P2 O4 Sm1 -73.3(10) . . . . ?
O5 P2 O4 Sm1 56.2(10) . . . . ?
C10 P2 O4 Sm1 171.2(8) . . . . ?
O6 P2 O5 Sm2 100.8(11) . . . . ?
O4 P2 O5 Sm2 -29.0(13) . . . . ?
C10 P2 O5 Sm2 -144.0(10) . . . . ?
O8 P3 O7 Sm2 167.2(14) . . . . ?
O9 P3 O7 Sm2 -66.2(17) . . . . ?
C19 P3 O7 Sm2 52.3(17) . . . . ?
Sm1 P3 O7 Sm2 168.5(17) . . . . ?
O8 P3 O7 Sm1 -1.2(7) . . . . ?
O9 P3 O7 Sm1 125.4(7) . . . . ?
C19 P3 O7 Sm1 -116.2(7) . . . . ?
O7 P3 O8 Sm1 1.3(7) . . . . ?
O9 P3 O8 Sm1 -125.8(7) . . . . ?
C19 P3 O8 Sm1 116.2(7) . . . . ?
O12 P4 O10 Sm3 -72.5(17) . . . . ?
O11 P4 O10 Sm3 158.9(14) . . . . ?
C28 P4 O10 Sm3 45.7(18) . . . . ?
Sm2 P4 O10 Sm3 161.6(18) . . . . ?
O12 P4 O10 Sm2 125.9(7) . . . . ?
O11 P4 O10 Sm2 -2.7(7) . . . . ?
C28 P4 O10 Sm2 -115.9(7) . . . . ?
O12 P4 O11 Sm2 -124.1(7) . . . . ?
O10 P4 O11 Sm2 2.9(7) . . . . ?
C28 P4 O11 Sm2 116.5(7) . . . . ?
O15 P5 O13 Sm2 16.5(15) . . . . ?
O14 P5 O13 Sm2 146.1(11) . . . . ?
C37 P5 O13 Sm2 -98.5(12) . . . . ?
O15 P5 O13 Sm3 -130.4(7) . . . . ?
O14 P5 O13 Sm3 -0.8(7) . . . . ?
C37 P5 O13 Sm3 114.6(7) . . . . ?
O15 P5 O14 Sm3 131.1(6) . . . . ?
O13 P5 O14 Sm3 0.9(7) . . . . ?
C37 P5 O14 Sm3 -110.3(7) . . . . ?
O17 P6 O16 Sm2 -15.8(15) . . . . ?
O18 P6 O16 Sm2 -141.3(11) . . . . ?
C46 P6 O16 Sm2 109.6(12) . . . . ?
O16 P6 O17 Sm3 34.4(14) . . . . ?
O18 P6 O17 Sm3 157.0(9) . . . . ?
C46 P6 O17 Sm3 -91.1(12) . . . . ?
O21 P7 O19 Sm3 -128.8(7) . . . . ?
O20 P7 O19 Sm3 -1.3(7) . . . . ?
C55 P7 O19 Sm3 115.0(7) . . . . ?
O19 P7 O20 Sm1 147.5(13) . . . 2_656 ?
O21 P7 O20 Sm1 -88.3(15) . . . 2_656 ?
C55 P7 O20 Sm1 29.5(16) . . . 2_656 ?
Sm3 P7 O20 Sm1 146.3(15) . . . 2_656 ?
O19 P7 O20 Sm3 1.2(7) . . . . ?
O21 P7 O20 Sm3 125.4(7) . . . . ?
C55 P7 O20 Sm3 -116.7(7) . . . . ?
O23 P8 O22 Sm3 6.8(15) . . . . ?
O24 P8 O22 Sm3 138.4(12) . . . . ?
C64 P8 O22 Sm3 -108.0(13) . . . . ?
Sm1 P8 O22 Sm3 141.7(13) 2_656 . . . ?
O23 P8 O22 Sm1 -134.9(6) . . . 2_656 ?
O24 P8 O22 Sm1 -3.2(6) . . . 2_656 ?
C64 P8 O22 Sm1 110.4(7) . . . 2_656 ?
O23 P8 O24 Sm1 133.9(6) . . . 2_656 ?
O22 P8 O24 Sm1 3.6(7) . . . 2_656 ?
C64 P8 O24 Sm1 -108.9(8) . . . 2_656 ?
O26 P9 O25 Sm3 -12.4(13) . . . . ?
O27 P9 O25 Sm3 -136.8(9) . . . . ?
C73 P9 O25 Sm3 111.0(10) . . . . ?
O25 P9 O26 Sm1 45.7(11) . . . 2_656 ?
O27 P9 O26 Sm1 167.7(8) . . . 2_656 ?
C73 P9 O26 Sm1 -77.6(10) . . . 2_656 ?
O29 P10 O28 Sm4 -30(2) . . . . ?
O30 P10 O28 Sm4 -160.9(17) . . . . ?
C82 P10 O28 Sm4 88.3(17) . . . . ?
O30 P10 O29 Sm6 176.4(12) . . . 2_547 ?
O28 P10 O29 Sm6 48.0(14) . . . 2_547 ?
C82 P10 O29 Sm6 -66.6(13) . . . 2_547 ?
O32 P11 O31 Sm4 -14.1(9) . . . . ?
O33 P11 O31 Sm4 -139.3(7) . . . . ?
C91 P11 O31 Sm4 105.4(8) . . . . ?
O31 P11 O32 Sm6 151(3) . . . 2_547 ?
O33 P11 O32 Sm6 -87(3) . . . 2_547 ?
C91 P11 O32 Sm6 31(3) . . . 2_547 ?
Sm4 P11 O32 Sm6 140(3) . . . 2_547 ?
O31 P11 O32 Sm4 11.1(7) . . . . ?
O33 P11 O32 Sm4 133.3(7) . . . . ?
C91 P11 O32 Sm4 -109.3(8) . . . . ?
O36 P12 O34 Sm4 88.4(11) . . . . ?
O35 P12 O34 Sm4 -43.6(13) . . . . ?
C100 P12 O34 Sm4 -158.7(10) . . . . ?
O34 P12 O35 Sm5 63.5(11) . . . . ?
O36 P12 O35 Sm5 -67.6(10) . . . . ?
C100 P12 O35 Sm5 -178.8(10) . . . . ?
O39 P13 O37 Sm4 129.0(7) . . . . ?
O38 P13 O37 Sm4 -2.7(7) . . . . ?
C109 P13 O37 Sm4 -115.6(8) . . . . ?
O39 P13 O38 Sm5 11.8(16) . . . . ?
O37 P13 O38 Sm5 143.0(12) . . . . ?
C109 P13 O38 Sm5 -105.1(13) . . . . ?
Sm4 P13 O38 Sm5 140.5(15) . . . . ?
O39 P13 O38 Sm4 -128.6(7) . . . . ?
O37 P13 O38 Sm4 2.5(6) . . . . ?
C109 P13 O38 Sm4 114.4(7) . . . . ?
O42 P14 O40 Sm4 -69(2) . . . . ?
O41 P14 O40 Sm4 163.4(17) . . . . ?
C118 P14 O40 Sm4 53(2) . . . . ?
Sm5 P14 O40 Sm4 164(2) . . . . ?
O42 P14 O40 Sm5 126.7(7) . . . . ?
O41 P14 O40 Sm5 -1.0(7) . . . . ?
C118 P14 O40 Sm5 -111.6(7) . . . . ?
O42 P14 O41 Sm5 -128.9(8) . . . . ?
O40 P14 O41 Sm5 1.1(8) . . . . ?
C118 P14 O41 Sm5 113.0(7) . . . . ?
O45 P15 O43 Sm5 164.4(8) . . . . ?
O44 P15 O43 Sm5 34.4(12) . . . . ?
C127 P15 O43 Sm5 -75.1(11) . . . . ?
O45 P15 O44 Sm6 -109.8(10) . . . . ?
O43 P15 O44 Sm6 19.9(13) . . . . ?
C127 P15 O44 Sm6 133.1(10) . . . . ?
O48 P16 O46 Sm5 133.7(7) . . . . ?
O47 P16 O46 Sm5 2.9(7) . . . . ?
C136 P16 O46 Sm5 -108.9(7) . . . . ?
O48 P16 O47 Sm6 31.7(17) . . . . ?
O46 P16 O47 Sm6 162.9(13) . . . . ?
C136 P16 O47 Sm6 -86.2(15) . . . . ?
Sm5 P16 O47 Sm6 165.7(16) . . . . ?
O48 P16 O47 Sm5 -134.0(6) . . . . ?
O46 P16 O47 Sm5 -2.8(7) . . . . ?
C136 P16 O47 Sm5 108.2(7) . . . . ?
O51 P17 O49 Sm5 -70.3(17) . . . . ?
O50 P17 O49 Sm5 163.2(14) . . . . ?
C145 P17 O49 Sm5 49.1(17) . . . . ?
Sm6 P17 O49 Sm5 162.0(17) . . . . ?
O51 P17 O49 Sm6 127.7(7) . . . . ?
O50 P17 O49 Sm6 1.2(6) . . . . ?
C145 P17 O49 Sm6 -112.9(7) . . . . ?
O51 P17 O50 Sm6 -130.8(6) . . . . ?
O49 P17 O50 Sm6 -1.3(7) . . . . ?
C145 P17 O50 Sm6 112.9(6) . . . . ?
O54 P18 O52 Sm6 128.9(6) . . . . ?
O53 P18 O52 Sm6 -1.7(7) . . . . ?
C154 P18 O52 Sm6 -113.5(8) . . . . ?
O54 P18 O53 Sm4 22.1(15) . . . 2_557 ?
O52 P18 O53 Sm4 151.6(11) . . . 2_557 ?
C154 P18 O53 Sm4 -93.4(13) . . . 2_557 ?
O54 P18 O53 Sm6 -127.9(6) . . . . ?
O52 P18 O53 Sm6 1.6(7) . . . . ?
C154 P18 O53 Sm6 116.6(7) . . . . ?
