#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:44 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019816.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_7019816
loop_
_publ_author_name
'Sheng, Hongting'
'Shi, Jianhua'
'Feng, Yan'
'Wang, Hui'
'Jiao, Yonghua'
'Sheng, Hanjing'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Remarkable effect of alkali metal on polymerization of cyclic esters
 catalyzed by samarium-alkali metal multinuclear alkoxide clusters.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9232
_journal_page_last               9240
_journal_paper_doi               10.1039/c2dt30677h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C104 H266 K20 N26 O32 Sm4, C7 H8'
_chemical_formula_sum            'C111 H274 K20 N26 O32 Sm4'
_chemical_formula_weight         3868.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.199(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.9002(16)
_cell_length_b                   15.9730(10)
_cell_length_c                   25.9698(18)
_cell_measurement_reflns_used    31084
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     9167.1(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            88895
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         16759
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+37.3174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                14232
_reflns_number_total             16759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30677h.txt
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 1.031745(12) 0.346668(17) 0.568948(11) 0.02256(8) Uani 1 1 d .
Sm2 Sm 0.714688(13) 0.577181(19) 0.515197(13) 0.03035(9) Uani 1 1 d .
K1 K 0.96816(6) 0.47001(9) 0.65788(5) 0.0347(3) Uani 1 1 d .
K2 K 0.88707(6) 0.29004(8) 0.62369(5) 0.0333(3) Uani 1 1 d .
K3 K 0.95404(5) 0.40537(8) 0.41839(5) 0.0284(3) Uani 1 1 d .
K4 K 0.87650(6) 0.27362(9) 0.48749(5) 0.0343(3) Uani 1 1 d .
K5 K 0.88749(6) 0.66187(9) 0.53252(5) 0.0341(3) Uani 1 1 d .
K6 K 0.84197(6) 0.58466(8) 0.63543(5) 0.0362(3) Uani 1 1 d .
K7 K 0.74734(6) 0.40115(8) 0.60460(6) 0.0353(3) Uani 1 1 d .
K8 K 0.82987(5) 0.53872(8) 0.42546(5) 0.0307(3) Uani 1 1 d .
K9 K 0.73151(7) 0.37389(9) 0.45112(6) 0.0439(4) Uani 1 1 d .
K10 K 0.68772(6) 0.75049(9) 0.43490(6) 0.0406(3) Uani 1 1 d .
O1 O 1.07494(17) 0.4433(2) 0.63705(15) 0.0301(9) Uani 1 1 d .
O2 O 1.0013(2) 0.2587(3) 0.62695(19) 0.0487(12) Uani 1 1 d .
O3 O 0.99522(18) 0.2704(2) 0.48978(16) 0.0327(9) Uani 1 1 d .
O4 O 0.95376(18) 0.6281(3) 0.62893(15) 0.0342(9) Uani 1 1 d .
O5 O 0.86204(19) 0.4259(3) 0.67209(16) 0.0374(10) Uani 1 1 d .
O6 O 0.79174(19) 0.2821(3) 0.53995(17) 0.0429(11) Uani 1 1 d .
O7 O 0.83227(18) 0.3765(3) 0.40779(15) 0.0334(9) Uani 1 1 d .
O8 O 0.72549(19) 0.5720(3) 0.60561(17) 0.0371(10) Uani 1 1 d .
O9 O 0.66894(18) 0.4471(3) 0.50859(18) 0.0389(10) Uani 1 1 d .
O10 O 0.71555(18) 0.5776(3) 0.42524(16) 0.0381(10) Uani 1 1 d .
O11 O 0.87506(17) 0.7051(2) 0.42613(15) 0.0311(9) Uani 1 1 d .
O12 O 0.63129(19) 0.6557(3) 0.49516(19) 0.0444(11) Uani 1 1 d .
O13 O 0.77236(19) 0.7002(3) 0.52890(18) 0.0396(10) Uani 1 1 d .
O14 O 0.93525(17) 0.3996(3) 0.55832(16) 0.0284(9) Uani 1 1 d D
H14 H 0.910(3) 0.432(5) 0.541(4) 0.11(4) Uiso 1 1 d D
O15 O 0.94612(17) 0.5507(2) 0.48608(15) 0.0261(8) Uani 1 1 d D
H15 H 0.962(4) 0.511(4) 0.503(3) 0.09(3) Uiso 1 1 d D
O16 O 0.80775(19) 0.5084(3) 0.53189(17) 0.0335(9) Uani 1 1 d D
H16 H 0.819(3) 0.4599(16) 0.534(3) 0.05(2) Uiso 1 1 d D
N1 N 1.0609(2) 0.4538(4) 0.7499(2) 0.0423(13) Uani 1 1 d .
N2 N 0.9377(3) 0.1224(3) 0.6686(2) 0.0429(13) Uani 1 1 d D
N3 N 0.9198(3) 0.1213(3) 0.4411(2) 0.0465(14) Uani 1 1 d .
N4 N 0.9002(3) 0.7174(4) 0.7062(2) 0.0584(17) Uani 1 1 d D
N5 N 0.8903(4) 0.3787(6) 0.8162(3) 0.091(3) Uani 1 1 d D
N6 N 0.7320(3) 0.2202(4) 0.6228(3) 0.0549(16) Uani 1 1 d .
N7 N 0.7320(3) 0.2528(4) 0.3672(2) 0.0479(14) Uani 1 1 d .
N8 N 0.6508(12) 0.4663(18) 0.6600(11) 0.050(6) Uani 0.50 1 d P
N8' N 0.6739(13) 0.4731(18) 0.6782(12) 0.065(10) Uani 0.50 1 d P
N9 N 0.5818(2) 0.3708(4) 0.4142(2) 0.0501(15) Uani 1 1 d .
N10 N 0.6387(4) 0.5213(5) 0.2854(3) 0.077(2) Uani 1 1 d .
N11 N 0.7397(2) 0.8239(3) 0.3536(2) 0.0415(13) Uani 1 1 d .
N12 N 0.5568(3) 0.7652(4) 0.4164(3) 0.0614(18) Uani 1 1 d .
N13 N 0.7370(3) 0.8823(3) 0.5118(3) 0.0514(15) Uani 1 1 d .
C1 C 1.1198(3) 0.4232(5) 0.6827(2) 0.0416(16) Uani 1 1 d .
H1A H 1.1596 0.4347 0.6760 0.050 Uiso 1 1 calc R
H1B H 1.1177 0.3623 0.6893 0.050 Uiso 1 1 calc R
C2 C 1.1163(3) 0.4694(5) 0.7324(3) 0.0478(18) Uani 1 1 d .
H2A H 1.1518 0.4537 0.7617 0.057 Uiso 1 1 calc R
H2B H 1.1191 0.5302 0.7260 0.057 Uiso 1 1 calc R
C3 C 1.0520(4) 0.3685(5) 0.7624(4) 0.067(2) Uani 1 1 d .
H3A H 1.0876 0.3485 0.7895 0.101 Uiso 1 1 calc R
H3B H 1.0462 0.3343 0.7301 0.101 Uiso 1 1 calc R
H3C H 1.0162 0.3642 0.7762 0.101 Uiso 1 1 calc R
C4 C 1.0638(4) 0.5065(6) 0.7959(3) 0.070(2) Uani 1 1 d .
H4A H 1.0264 0.5004 0.8071 0.106 Uiso 1 1 calc R
H4B H 1.0686 0.5651 0.7865 0.106 Uiso 1 1 calc R
H4C H 1.0984 0.4898 0.8251 0.106 Uiso 1 1 calc R
C5 C 1.0318(3) 0.1880(5) 0.6518(3) 0.057(2) Uani 1 1 d .
C6 C 0.9889(6) 0.1123(8) 0.6445(6) 0.041(3) Uani 0.50 1 d P
C6' C 1.0027(6) 0.1516(9) 0.6930(6) 0.047(3) Uani 0.50 1 d P
C7 C 0.9560(9) 0.1369(12) 0.7252(6) 0.072(4) Uani 0.50 1 d PD
C7' C 0.9182(9) 0.0951(12) 0.7152(7) 0.072(4) Uani 0.50 1 d PD
C8 C 0.9014(8) 0.0446(9) 0.6552(9) 0.079(4) Uani 0.50 1 d PD
C8' C 0.9341(9) 0.0655(10) 0.6253(7) 0.079(4) Uani 0.50 1 d PD
C9 C 1.0178(3) 0.1965(4) 0.4744(3) 0.0426(16) Uani 1 1 d .
H9A H 1.0591 0.1874 0.4976 0.051 Uiso 1 1 calc R
H9B H 1.0213 0.2032 0.4374 0.051 Uiso 1 1 calc R
C10 C 0.9810(3) 0.1203(4) 0.4766(3) 0.0491(18) Uani 1 1 d .
H10A H 1.0027 0.0710 0.4677 0.059 Uiso 1 1 calc R
H10B H 0.9781 0.1130 0.5137 0.059 Uiso 1 1 calc R
C11 C 0.8870(5) 0.0506(6) 0.4532(6) 0.113(4) Uani 1 1 d .
H11A H 0.9090 -0.0010 0.4501 0.169 Uiso 1 1 calc R
H11B H 0.8467 0.0487 0.4281 0.169 Uiso 1 1 calc R
H11C H 0.8829 0.0559 0.4897 0.169 Uiso 1 1 calc R
C12 C 0.9218(4) 0.1175(7) 0.3858(4) 0.090(3) Uani 1 1 d .
H12A H 0.9462 0.0694 0.3807 0.135 Uiso 1 1 calc R
H12B H 0.9400 0.1691 0.3765 0.135 Uiso 1 1 calc R
H12C H 0.8807 0.1116 0.3627 0.135 Uiso 1 1 calc R
C13 C 0.9862(3) 0.6766(5) 0.6699(3) 0.0452(17) Uani 1 1 d .
H13A H 0.9889 0.7338 0.6560 0.054 Uiso 1 1 calc R
H13B H 1.0279 0.6541 0.6813 0.054 Uiso 1 1 calc R
C14 C 0.9629(4) 0.6834(7) 0.7174(4) 0.080(3) Uani 1 1 d .
H14A H 0.9902 0.7200 0.7439 0.096 Uiso 1 1 calc R
H14B H 0.9636 0.6272 0.7337 0.096 Uiso 1 1 calc R
C15 C 0.8921(9) 0.6924(13) 0.7585(7) 0.075(4) Uiso 0.50 1 d PD
C15' C 0.8688(9) 0.7105(14) 0.7479(7) 0.075(4) Uiso 0.50 1 d PD
C16 C 0.8773(9) 0.8030(10) 0.6980(8) 0.078(4) Uiso 0.50 1 d PD
C16' C 0.9073(10) 0.8043(10) 0.6914(8) 0.078(4) Uiso 0.50 1 d PD
C17 C 0.8714(3) 0.4427(5) 0.7255(3) 0.0487(17) Uani 1 1 d .
H17A H 0.8385 0.4794 0.7305 0.058 Uiso 1 1 calc R
H17B H 0.9101 0.4735 0.7383 0.058 Uiso 1 1 calc R
C18 C 0.8735(4) 0.3655(6) 0.7581(3) 0.068(2) Uani 1 1 d .
H18A H 0.8332 0.3384 0.7477 0.082 Uiso 1 1 calc R
H18B H 0.9029 0.3261 0.7493 0.082 Uiso 1 1 calc R
C19 C 0.8944(13) 0.3018(14) 0.8480(11) 0.109(6) Uiso 0.50 1 d PD
C19' C 0.9148(13) 0.3005(14) 0.8387(12) 0.109(6) Uiso 0.50 1 d PD
C20 C 0.8511(11) 0.4393(16) 0.8348(11) 0.112(6) Uiso 0.50 1 d PD
C20' C 0.8345(10) 0.3975(18) 0.8307(11) 0.112(6) Uiso 0.50 1 d PD
C21 C 0.7563(4) 0.2120(6) 0.5356(3) 0.068(2) Uani 1 1 d .
H21A H 0.7708 0.1706 0.5133 0.082 Uiso 1 1 calc R
H21B H 0.7144 0.2274 0.5162 0.082 Uiso 1 1 calc R
C22 C 0.7545(5) 0.1703(5) 0.5866(4) 0.075(3) Uani 1 1 d .
H22A H 0.7291 0.1195 0.5780 0.090 Uiso 1 1 calc R
H22B H 0.7960 0.1519 0.6051 0.090 Uiso 1 1 calc R
C23 C 0.7525(5) 0.1825(7) 0.6766(4) 0.099(4) Uani 1 1 d .
H23A H 0.7382 0.1245 0.6753 0.149 Uiso 1 1 calc R
H23B H 0.7361 0.2146 0.7017 0.149 Uiso 1 1 calc R
H23C H 0.7968 0.1833 0.6883 0.149 Uiso 1 1 calc R
C24 C 0.6675(4) 0.2283(6) 0.6099(5) 0.092(3) Uani 1 1 d .
H24A H 0.6528 0.2527 0.5742 0.139 Uiso 1 1 calc R
H24B H 0.6563 0.2649 0.6361 0.139 Uiso 1 1 calc R
H24C H 0.6492 0.1730 0.6106 0.139 Uiso 1 1 calc R
C25 C 0.8177(3) 0.3438(4) 0.3575(2) 0.0376(15) Uani 1 1 d .
H25A H 0.8547 0.3414 0.3445 0.045 Uiso 1 1 calc R
H25B H 0.7886 0.3817 0.3335 0.045 Uiso 1 1 calc R
C26 C 0.7901(3) 0.2565(4) 0.3541(3) 0.0453(17) Uani 1 1 d .
H26A H 0.7847 0.2349 0.3174 0.054 Uiso 1 1 calc R
H26B H 0.8190 0.2190 0.3786 0.054 Uiso 1 1 calc R
C27 C 0.7173(4) 0.1654(5) 0.3764(4) 0.071(2) Uani 1 1 d .
H27A H 0.6802 0.1637 0.3884 0.107 Uiso 1 1 calc R
H27B H 0.7507 0.1406 0.4037 0.107 Uiso 1 1 calc R
H27C H 0.7113 0.1337 0.3431 0.107 Uiso 1 1 calc R
C28 C 0.6840(3) 0.2895(5) 0.3256(4) 0.068(2) Uani 1 1 d .
H28A H 0.6929 0.3488 0.3216 0.103 Uiso 1 1 calc R
H28B H 0.6455 0.2844 0.3352 0.103 Uiso 1 1 calc R
H28C H 0.6812 0.2602 0.2919 0.103 Uiso 1 1 calc R
C29 C 0.6933(4) 0.6071(5) 0.6388(4) 0.068(3) Uani 1 1 d .
C30 C 0.6404(8) 0.5597(10) 0.6430(7) 0.059(3) Uani 0.50 1 d P
C30' C 0.6952(8) 0.5569(10) 0.6879(7) 0.059(3) Uani 0.50 1 d P
C31 C 0.5914(12) 0.425(2) 0.6558(15) 0.068(5) Uani 0.50 1 d P
C31' C 0.6098(12) 0.449(2) 0.6616(14) 0.068(5) Uani 0.50 1 d P
C32 C 0.6926(13) 0.4686(17) 0.7156(12) 0.073(5) Uani 0.50 1 d P
C32' C 0.6954(12) 0.4280(14) 0.7301(10) 0.073(5) Uani 0.50 1 d P
C33 C 0.6075(3) 0.4348(5) 0.5061(3) 0.0448(17) Uani 1 1 d .
H33A H 0.5939 0.4796 0.5266 0.054 Uiso 1 1 calc R
H33B H 0.6028 0.3806 0.5231 0.054 Uiso 1 1 calc R
C34 C 0.5678(3) 0.4350(5) 0.4497(3) 0.0494(18) Uani 1 1 d .
H34A H 0.5253 0.4275 0.4509 0.059 Uiso 1 1 calc R
H34B H 0.5709 0.4907 0.4338 0.059 Uiso 1 1 calc R
C35 C 0.5719(4) 0.2884(5) 0.4321(3) 0.061(2) Uani 1 1 d .
H35A H 0.5992 0.2787 0.4676 0.092 Uiso 1 1 calc R
H35B H 0.5798 0.2468 0.4071 0.092 Uiso 1 1 calc R
H35C H 0.5298 0.2833 0.4340 0.092 Uiso 1 1 calc R
C36 C 0.5430(4) 0.3842(7) 0.3601(3) 0.076(3) Uani 1 1 d .
H36A H 0.5529 0.3427 0.3358 0.114 Uiso 1 1 calc R
H36B H 0.5498 0.4406 0.3480 0.114 Uiso 1 1 calc R
H36C H 0.5005 0.3781 0.3603 0.114 Uiso 1 1 calc R
C37 C 0.6699(4) 0.5577(7) 0.3799(3) 0.082(3) Uani 1 1 d .
H37A H 0.6386 0.6019 0.3746 0.098 Uiso 1 1 calc R
H37B H 0.6510 0.5046 0.3868 0.098 Uiso 1 1 calc R
C38 C 0.6876(4) 0.5490(6) 0.3320(3) 0.072(2) Uani 1 1 d .
H38A H 0.7211 0.5080 0.3379 0.086 Uiso 1 1 calc R
H38B H 0.7034 0.6034 0.3233 0.086 Uiso 1 1 calc R
C39 C 0.6663(5) 0.5021(9) 0.2434(4) 0.105(4) Uani 1 1 d .
H39A H 0.6354 0.4820 0.2121 0.158 Uiso 1 1 calc R
H39B H 0.6970 0.4585 0.2554 0.158 Uiso 1 1 calc R
H39C H 0.6855 0.5525 0.2338 0.158 Uiso 1 1 calc R
C40 C 0.5912(5) 0.5818(7) 0.2675(4) 0.094(3) Uani 1 1 d .
H40A H 0.6085 0.6345 0.2591 0.141 Uiso 1 1 calc R
H40B H 0.5707 0.5913 0.2957 0.141 Uiso 1 1 calc R
H40C H 0.5620 0.5606 0.2355 0.141 Uiso 1 1 calc R
C41 C 0.8351(3) 0.7730(4) 0.4167(3) 0.0394(15) Uani 1 1 d .
H41A H 0.8584 0.8259 0.4206 0.047 Uiso 1 1 calc R
H41B H 0.8112 0.7731 0.4435 0.047 Uiso 1 1 calc R
C42 C 0.7930(3) 0.7685(4) 0.3618(3) 0.0452(16) Uani 1 1 d .
H42A H 0.8157 0.7834 0.3355 0.054 Uiso 1 1 calc R
H42B H 0.7788 0.7100 0.3547 0.054 Uiso 1 1 calc R
C43 C 0.7007(4) 0.8126(6) 0.2995(4) 0.076(3) Uani 1 1 d .
H43A H 0.6632 0.8445 0.2956 0.114 Uiso 1 1 calc R
H43B H 0.6911 0.7531 0.2932 0.114 Uiso 1 1 calc R
H43C H 0.7218 0.8327 0.2736 0.114 Uiso 1 1 calc R
C44 C 0.7547(4) 0.9105(5) 0.3604(4) 0.074(3) Uani 1 1 d .
H44A H 0.7750 0.9281 0.3333 0.111 Uiso 1 1 calc R
H44B H 0.7818 0.9196 0.3960 0.111 Uiso 1 1 calc R
H44C H 0.7177 0.9434 0.3566 0.111 Uiso 1 1 calc R
C45 C 0.5732(3) 0.6756(5) 0.4970(3) 0.055(2) Uani 1 1 d .
H45A H 0.5721 0.6796 0.5347 0.065 Uiso 1 1 calc R
H45B H 0.5457 0.6297 0.4802 0.065 Uiso 1 1 calc R
C46 C 0.5502(4) 0.7569(6) 0.4690(4) 0.072(3) Uani 1 1 d .
H46A H 0.5067 0.7626 0.4676 0.087 Uiso 1 1 calc R
H46B H 0.5718 0.8038 0.4908 0.087 Uiso 1 1 calc R
C47 C 0.5220(5) 0.6985(8) 0.3825(5) 0.110(4) Uani 1 1 d .
H47A H 0.5374 0.6437 0.3969 0.165 Uiso 1 1 calc R
H47B H 0.5263 0.7041 0.3461 0.165 Uiso 1 1 calc R
H47C H 0.4792 0.7032 0.3820 0.165 Uiso 1 1 calc R
C48 C 0.5347(5) 0.8437(7) 0.3935(5) 0.107(4) Uani 1 1 d .
H48A H 0.4904 0.8438 0.3845 0.161 Uiso 1 1 calc R
H48B H 0.5482 0.8529 0.3612 0.161 Uiso 1 1 calc R
H48C H 0.5503 0.8885 0.4192 0.161 Uiso 1 1 calc R
C49 C 0.7780(4) 0.7592(4) 0.5692(3) 0.056(2) Uani 1 1 d .
H49A H 0.8195 0.7825 0.5776 0.067 Uiso 1 1 calc R
H49B H 0.7732 0.7305 0.6016 0.067 Uiso 1 1 calc R
C50 C 0.7340(4) 0.8303(5) 0.5567(4) 0.074(3) Uani 1 1 d .
H50A H 0.6926 0.8070 0.5498 0.089 Uiso 1 1 calc R
H50B H 0.7406 0.8663 0.5888 0.089 Uiso 1 1 calc R
C51 C 0.7922(5) 0.9265(8) 0.5189(5) 0.111(4) Uani 1 1 d .
H51A H 0.7896 0.9637 0.4884 0.167 Uiso 1 1 calc R
H51B H 0.8253 0.8865 0.5215 0.167 Uiso 1 1 calc R
H51C H 0.7999 0.9597 0.5518 0.167 Uiso 1 1 calc R
C52 C 0.6882(6) 0.9427(7) 0.5026(6) 0.139(6) Uani 1 1 d .
H52A H 0.6880 0.9702 0.5363 0.209 Uiso 1 1 calc R
H52B H 0.6495 0.9140 0.4883 0.209 Uiso 1 1 calc R
H52C H 0.6940 0.9847 0.4769 0.209 Uiso 1 1 calc R
C53 C 0.5482(8) 0.0188(11) 0.5348(7) 0.148(6) Uiso 1 1 d D
C54 C 0.5672(12) 0.0696(17) 0.4961(9) 0.124(9) Uiso 0.50 1 d PD
C56 C 0.4742(12) 0.0330(18) 0.4292(11) 0.141(11) Uiso 0.50 1 d PD
C55 C 0.5323(9) 0.0715(12) 0.4429(8) 0.173(7) Uiso 1 1 d D
C57 C 0.4894(14) -0.0197(19) 0.5147(12) 0.125(9) Uiso 0.50 1 d P
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O11 Sm1 O2 100.57(15) 3_766 .
O11 Sm1 O14 176.52(14) 3_766 .
O2 Sm1 O14 81.80(15) . .
O11 Sm1 O15 86.41(13) 3_766 3_766
O2 Sm1 O15 171.98(15) . 3_766
O14 Sm1 O15 91.41(14) . 3_766
O11 Sm1 O3 88.53(14) 3_766 .
O2 Sm1 O3 99.06(17) . .
O14 Sm1 O3 88.57(14) . .
O15 Sm1 O3 84.95(14) 3_766 .
O11 Sm1 O1 89.58(14) 3_766 .
O2 Sm1 O1 92.76(16) . .
O14 Sm1 O1 92.86(14) . .
O15 Sm1 O1 83.28(14) 3_766 .
O3 Sm1 O1 168.18(14) . .
O11 Sm1 K5 50.84(10) 3_766 3_766
O2 Sm1 K5 139.44(13) . 3_766
O14 Sm1 K5 125.79(10) . 3_766
O15 Sm1 K5 48.48(10) 3_766 3_766
O3 Sm1 K5 58.14(10) . 3_766
O1 Sm1 K5 112.25(10) . 3_766
O11 Sm1 K1 134.00(10) 3_766 .
O2 Sm1 K1 70.88(13) . .
O14 Sm1 K1 49.14(10) . .
O15 Sm1 K1 101.44(10) 3_766 .
O3 Sm1 K1 136.96(10) . .
O1 Sm1 K1 47.59(10) . .
K5 Sm1 K1 149.12(3) 3_766 .
O11 Sm1 K8 51.73(10) 3_766 3_766
O2 Sm1 K8 133.93(12) . 3_766
O14 Sm1 K8 128.10(10) . 3_766
O15 Sm1 K8 48.53(10) 3_766 3_766
O3 Sm1 K8 113.81(10) . 3_766
O1 Sm1 K8 56.65(10) . 3_766
K5 Sm1 K8 55.75(3) 3_766 3_766
K1 Sm1 K8 101.13(3) . 3_766
O11 Sm1 K4 130.45(10) 3_766 .
O2 Sm1 K4 77.16(12) . .
O14 Sm1 K4 47.40(10) . .
O15 Sm1 K4 101.37(10) 3_766 .
O3 Sm1 K4 44.66(10) . .
O1 Sm1 K4 139.69(10) . .
K5 Sm1 K4 99.54(3) 3_766 .
K1 Sm1 K4 92.75(3) . .
K8 Sm1 K4 148.65(3) 3_766 .
O11 Sm1 K3 108.39(10) 3_766 .
O2 Sm1 K3 131.08(12) . .
O14 Sm1 K3 68.15(10) . .
O15 Sm1 K3 48.52(10) 3_766 .
O3 Sm1 K3 45.03(10) . .
O1 Sm1 K3 125.19(10) . .
K5 Sm1 K3 57.99(3) 3_766 .
K1 Sm1 K3 110.44(3) . .
K8 Sm1 K3 94.68(3) 3_766 .
K4 Sm1 K3 54.01(3) . .
O11 Sm1 K3 107.66(10) 3_766 3_766
O2 Sm1 K3 125.91(13) . 3_766
O14 Sm1 K3 72.62(10) . 3_766
O15 Sm1 K3 47.20(10) 3_766 3_766
O3 Sm1 K3 126.25(10) . 3_766
O1 Sm1 K3 43.80(9) . 3_766
K5 Sm1 K3 92.96(3) 3_766 3_766
K1 Sm1 K3 56.19(3) . 3_766
K8 Sm1 K3 56.16(3) 3_766 3_766
K4 Sm1 K3 113.24(3) . 3_766
K3 Sm1 K3 81.48(3) . 3_766
O12 Sm2 O8 96.61(16) . .
O12 Sm2 O9 98.31(16) . .
O8 Sm2 O9 88.20(15) . .
O12 Sm2 O16 172.89(15) . .
O8 Sm2 O16 86.83(14) . .
O9 Sm2 O16 87.99(15) . .
O12 Sm2 O10 89.78(16) . .
O8 Sm2 O10 173.29(14) . .
O9 Sm2 O10 92.92(15) . .
O16 Sm2 O10 86.60(14) . .
O12 Sm2 O13 88.72(16) . .
O8 Sm2 O13 88.27(15) . .
O9 Sm2 O13 172.46(15) . .
O16 Sm2 O13 85.16(15) . .
O10 Sm2 O13 89.83(15) . .
O12 Sm2 K10 52.84(11) . .
O8 Sm2 K10 127.29(11) . .
O9 Sm2 K10 132.48(11) . .
O16 Sm2 K10 120.24(11) . .
O10 Sm2 K10 55.74(11) . .
O13 Sm2 K10 54.45(11) . .
O12 Sm2 K7 127.65(11) . .
O8 Sm2 K7 50.47(11) . .
O9 Sm2 K7 50.16(11) . .
O16 Sm2 K7 59.16(11) . .
O10 Sm2 K7 126.27(11) . .
O13 Sm2 K7 122.96(11) . .
K10 Sm2 K7 177.26(4) . .
O12 Sm2 K6 128.35(13) . .
O8 Sm2 K6 44.22(11) . .
O9 Sm2 K6 109.60(11) . .
O16 Sm2 K6 51.33(11) . .
O10 Sm2 K6 129.48(10) . .
O13 Sm2 K6 63.47(11) . .
K10 Sm2 K6 117.89(3) . .
K7 Sm2 K6 59.50(3) . .
O12 Sm2 K9 124.78(13) . .
O8 Sm2 K9 115.48(11) . .
O9 Sm2 K9 43.92(11) . .
O16 Sm2 K9 58.34(11) . .
O10 Sm2 K9 61.75(11) . .
O13 Sm2 K9 132.92(10) . .
K10 Sm2 K9 117.22(4) . .
K7 Sm2 K9 65.01(3) . .
K6 Sm2 K9 104.89(3) . .
O12 Sm2 K8 127.30(12) . .
O8 Sm2 K8 132.80(11) . .
O9 Sm2 K8 100.02(11) . .
O16 Sm2 K8 47.66(10) . .
O10 Sm2 K8 40.50(10) . .
O13 Sm2 K8 77.62(10) . .
K10 Sm2 K8 79.07(3) . .
K7 Sm2 K8 101.47(3) . .
K6 Sm2 K8 90.15(3) . .
K9 Sm2 K8 56.14(3) . .
O12 Sm2 K5 125.72(12) . .
O8 Sm2 K5 93.31(11) . .
O9 Sm2 K5 135.32(10) . .
O16 Sm2 K5 47.63(11) . .
O10 Sm2 K5 81.25(10) . .
O13 Sm2 K5 38.35(10) . .
K10 Sm2 K5 79.31(3) . .
K7 Sm2 K5 98.97(3) . .
K6 Sm2 K5 50.72(3) . .
K9 Sm2 K5 97.31(3) . .
K8 Sm2 K5 49.34(3) . .
O4 K1 O5 104.16(13) . .
O4 K1 O1 98.50(13) . .
O5 K1 O1 155.16(14) . .
O4 K1 O14 98.14(13) . .
O5 K1 O14 89.24(13) . .
O1 K1 O14 77.49(12) . .
O4 K1 N1 110.33(16) . .
O5 K1 N1 112.37(15) . .
O1 K1 N1 67.86(14) . .
O14 K1 N1 137.51(15) . .
O4 K1 K6 52.13(9) . .
O5 K1 K6 52.17(10) . .
O1 K1 K6 147.91(10) . .
O14 K1 K6 92.81(9) . .
N1 K1 K6 129.52(12) . .
O4 K1 K2 135.70(10) . .
O5 K1 K2 49.83(10) . .
O1 K1 K2 106.11(10) . .
O14 K1 K2 53.96(9) . .
N1 K1 K2 112.90(13) . .
K6 K1 K2 91.70(4) . .
O4 K1 K3 49.74(9) . 3_766
O5 K1 K3 146.13(10) . 3_766
O1 K1 K3 50.56(9) . 3_766
O14 K1 K3 76.15(9) . 3_766
N1 K1 K3 98.54(12) . 3_766
K6 K1 K3 97.55(5) . 3_766
K2 K1 K3 129.66(5) . 3_766
O4 K1 Sm1 112.42(9) . .
O5 K1 Sm1 118.79(10) . .
O1 K1 Sm1 40.69(8) . .
O14 K1 Sm1 39.73(8) . .
N1 K1 Sm1 98.87(12) . .
K6 K1 Sm1 131.40(5) . .
K2 K1 Sm1 69.99(3) . .
K3 K1 Sm1 66.99(3) 3_766 .
O4 K1 K5 30.97(9) . .
O5 K1 K5 93.70(10) . .
O1 K1 K5 100.72(9) . .
O14 K1 K5 68.75(9) . .
N1 K1 K5 140.03(13) . .
K6 K1 K5 47.79(3) . .
K2 K1 K5 107.06(4) . .
K3 K1 K5 52.61(3) 3_766 .
Sm1 K1 K5 93.82(3) . .
O4 K1 K7 95.17(10) . .
O5 K1 K7 23.33(9) . .
O1 K1 K7 145.18(9) . .
O14 K1 K7 68.93(9) . .
N1 K1 K7 135.34(12) . .
K6 K1 K7 46.12(3) . .
K2 K1 K7 45.65(3) . .
K3 K1 K7 125.50(4) 3_766 .
Sm1 K1 K7 104.51(3) . .
K5 K1 K7 75.89(3) . .
O4 K1 H14 85.3(13) . .
O5 K1 H14 84.8(19) . .
O1 K1 H14 87.1(16) . .
O14 K1 H14 15.1(10) . .
N1 K1 H14 151.8(12) . .
K6 K1 H14 78.7(12) . .
K2 K1 H14 60.4(18) . .
K3 K1 H14 73(2) 3_766 .
Sm1 K1 H14 52.9(12) . .
K5 K1 H14 54.9(12) . .
K7 K1 H14 62.2(19) . .
O2 K2 O5 118.43(16) . .
O2 K2 O6 127.79(15) . .
O5 K2 O6 101.22(14) . .
O2 K2 O14 66.49(12) . .
O5 K2 O14 86.87(13) . .
O6 K2 O14 84.54(13) . .
O2 K2 N2 62.89(14) . .
O5 K2 N2 130.67(15) . .
O6 K2 N2 115.06(16) . .
O14 K2 N2 127.05(14) . .
O2 K2 K1 71.60(11) . .
O5 K2 K1 49.90(10) . .
O6 K2 K1 121.93(11) . .
O14 K2 K1 50.88(8) . .
N2 K2 K1 121.19(12) . .
O2 K2 K4 79.82(11) . .
O5 K2 K4 125.24(10) . .
O6 K2 K4 48.82(10) . .
O14 K2 K4 51.56(8) . .
N2 K2 K4 103.96(11) . .
K1 K2 K4 102.44(5) . .
O2 K2 K7 160.05(10) . .
O5 K2 K7 50.32(10) . .
O6 K2 K7 52.81(10) . .
O14 K2 K7 94.86(9) . .
N2 K2 K7 136.93(11) . .
K1 K2 K7 91.38(4) . .
K4 K2 K7 94.30(4) . .
O2 K2 Sm1 32.49(9) . .
O5 K2 Sm1 106.49(10) . .
O6 K2 Sm1 107.30(10) . .
O14 K2 Sm1 34.08(8) . .
N2 K2 Sm1 93.83(11) . .
K1 K2 Sm1 57.43(3) . .
K4 K2 Sm1 60.34(3) . .
K7 K2 Sm1 128.83(4) . .
O2 K2 K6 114.03(11) . .
O5 K2 K6 25.42(9) . .
O6 K2 K6 87.40(11) . .
O14 K2 K6 64.14(9) . .
N2 K2 K6 154.36(12) . .
K1 K2 K6 43.57(3) . .
K4 K2 K6 100.22(4) . .
K7 K2 K6 47.88(3) . .
Sm1 K2 K6 90.73(3) . .
O4 K3 O7 142.37(12) 3_766 .
O4 K3 O1 92.52(12) 3_766 3_766
O7 K3 O1 89.78(12) . 3_766
O4 K3 O3 88.96(12) 3_766 .
O7 K3 O3 95.26(12) . .
O1 K3 O3 169.71(12) 3_766 .
O4 K3 O15 126.32(12) 3_766 .
O7 K3 O15 88.44(11) . .
O1 K3 O15 65.40(11) 3_766 .
O3 K3 O15 105.69(11) . .
O4 K3 O15 84.65(11) 3_766 3_766
O7 K3 O15 130.87(12) . 3_766
O1 K3 O15 104.55(11) 3_766 3_766
O3 K3 O15 65.43(11) . 3_766
O15 K3 O15 58.14(13) . 3_766
O4 K3 C13 24.75(14) 3_766 3_766
O7 K3 C13 117.62(15) . 3_766
O1 K3 C13 94.12(16) 3_766 3_766
O3 K3 C13 91.48(16) . 3_766
O15 K3 C13 147.62(15) . 3_766
O15 K3 C13 108.06(15) 3_766 3_766
O4 K3 K4 131.01(10) 3_766 .
O7 K3 K4 47.43(9) . .
O1 K3 K4 133.79(9) 3_766 .
O3 K3 K4 48.76(9) . .
O15 K3 K4 92.79(8) . .
O15 K3 K4 95.47(8) 3_766 .
C13 K3 K4 118.74(13) 3_766 .
O4 K3 K1 46.68(9) 3_766 3_766
O7 K3 K1 132.06(10) . 3_766
O1 K3 K1 47.46(8) 3_766 3_766
O3 K3 K1 130.76(9) . 3_766
O15 K3 K1 90.53(8) . 3_766
O15 K3 K1 86.88(8) 3_766 3_766
C13 K3 K1 58.07(13) 3_766 3_766
K4 K3 K1 176.61(5) . 3_766
O4 K3 K8 147.69(10) 3_766 .
O7 K3 K8 46.72(9) . .
O1 K3 K8 55.35(9) 3_766 .
O3 K3 K8 123.24(9) . .
O15 K3 K8 47.90(8) . .
O15 K3 K8 105.20(8) 3_766 .
C13 K3 K8 139.65(14) 3_766 .
K4 K3 K8 79.48(4) . .
K1 K3 K8 102.30(4) 3_766 .
O4 K3 K5 45.33(9) 3_766 3_766
O7 K3 K5 149.61(10) . 3_766
O1 K3 K5 120.61(9) 3_766 3_766
O3 K3 K5 54.76(9) . 3_766
O15 K3 K5 103.46(8) . 3_766
O15 K3 K5 46.28(8) 3_766 3_766
C13 K3 K5 64.27(13) 3_766 3_766
K4 K3 K5 103.40(4) . 3_766
K1 K3 K5 76.47(4) 3_766 3_766
K8 K3 K5 151.28(5) . 3_766
O4 K3 Sm1 101.28(9) 3_766 .
O7 K3 Sm1 103.82(9) . .
O1 K3 Sm1 134.11(9) 3_766 .
O3 K3 Sm1 35.80(8) . .
O15 K3 Sm1 71.31(8) . .
O15 K3 Sm1 35.57(7) 3_766 .
C13 K3 Sm1 116.07(14) 3_766 .
K4 K3 Sm1 60.85(3) . .
K1 K3 Sm1 121.06(4) 3_766 .
K8 K3 Sm1 104.27(4) . .
K5 K3 Sm1 56.04(3) 3_766 .
O4 K3 H15 125.3(18) 3_766 .
O7 K3 H15 92.1(18) . .
O1 K3 H15 80.9(5) 3_766 .
O3 K3 H15 89.9(4) . .
O15 K3 H15 15.9(3) . .
O15 K3 H15 46.4(14) 3_766 .
C13 K3 H15 149.9(18) 3_766 .
K4 K3 H15 83.9(15) . .
K1 K3 H15 99.5(15) 3_766 .
K8 K3 H15 58.9(13) . .
K5 K3 H15 92.7(14) 3_766 .
Sm1 K3 H15 55.4(3) . .
O7 K4 O6 100.93(14) . .
O7 K4 O3 101.93(13) . .
O6 K4 O3 148.97(14) . .
O7 K4 O14 95.00(13) . .
O6 K4 O14 85.21(13) . .
O3 K4 O14 72.18(12) . .
O7 K4 N3 106.90(15) . .
O6 K4 N3 127.73(16) . .
O3 K4 N3 63.72(13) . .
O14 K4 N3 133.68(14) . .
O7 K4 K2 131.36(10) . .
O6 K4 K2 48.79(10) . .
O3 K4 K2 100.19(9) . .
O14 K4 K2 52.46(9) . .
N3 K4 K2 121.73(12) . .
O7 K4 K3 50.86(9) . .
O6 K4 K3 139.81(12) . .
O3 K4 K3 52.12(9) . .
O14 K4 K3 71.86(9) . .
N3 K4 K3 90.94(12) . .
K2 K4 K3 124.02(5) . .
O7 K4 K9 51.24(9) . .
O6 K4 K9 50.20(10) . .
O3 K4 K9 150.58(10) . .
O14 K4 K9 95.95(9) . .
N3 K4 K9 129.65(11) . .
K2 K4 K9 92.68(4) . .
K3 K4 K9 98.88(5) . .
O7 K4 Sm1 110.88(9) . .
O6 K4 Sm1 113.64(10) . .
O3 K4 Sm1 37.59(8) . .
O14 K4 Sm1 37.18(8) . .
N3 K4 Sm1 96.50(11) . .
K2 K4 Sm1 66.92(3) . .
K3 K4 Sm1 65.14(3) . .
K9 K4 Sm1 132.41(5) . .
O7 K4 K8 30.08(9) . .
O6 K4 K8 89.93(11) . .
O3 K4 K8 99.58(9) . .
O14 K4 K8 66.10(9) . .
N3 K4 K8 133.16(12) . .
K2 K4 K8 103.64(4) . .
K3 K4 K8 50.88(3) . .
K9 K4 K8 51.42(3) . .
Sm1 K4 K8 90.56(3) . .
O7 K4 H14 80.2(10) . .
O6 K4 H14 81(2) . .
O3 K4 H14 82.3(16) . .
O14 K4 H14 16.4(5) . .
N3 K4 H14 146.0(16) . .
K2 K4 H14 60.6(17) . .
K3 K4 H14 67(2) . .
K9 K4 H14 81.2(10) . .
Sm1 K4 H14 51.2(10) . .
K8 K4 H14 50.6(9) . .
O4 K5 O13 113.44(14) . .
O4 K5 O15 93.45(13) . .
O13 K5 O15 137.30(13) . .
O4 K5 O11 151.69(13) . .
O13 K5 O11 93.71(13) . .
O15 K5 O11 69.69(12) . .
O4 K5 O16 92.04(13) . .
O13 K5 O16 66.58(12) . .
O15 K5 O16 80.58(12) . .
O11 K5 O16 106.71(12) . .
O4 K5 O3 86.39(12) . 3_766
O13 K5 O3 143.92(13) . 3_766
O15 K5 O3 65.58(11) . 3_766
O11 K5 O3 66.14(11) . 3_766
O16 K5 O3 145.93(11) . 3_766
O4 K5 C9 88.14(16) . 3_766
O13 K5 C9 121.00(15) . 3_766
O15 K5 C9 90.94(15) . 3_766
O11 K5 C9 70.20(15) . 3_766
O16 K5 C9 171.51(15) . 3_766
O3 K5 C9 25.62(13) 3_766 3_766
O4 K5 K6 52.06(9) . .
O13 K5 K6 66.64(10) . .
O15 K5 K6 114.25(9) . .
O11 K5 K6 155.44(10) . .
O16 K5 K6 52.98(8) . .
O3 K5 K6 138.32(9) 3_766 .
C9 K5 K6 131.95(13) 3_766 .
O4 K5 K8 132.03(10) . .
O13 K5 K8 86.33(10) . .
O15 K5 K8 51.76(9) . .
O11 K5 K8 54.01(9) . .
O16 K5 K8 54.86(8) . .
O3 K5 K8 102.75(8) 3_766 .
C9 K5 K8 119.61(13) 3_766 .
K6 K5 K8 107.83(5) . .
O4 K5 Sm1 114.32(10) . 3_766
O13 K5 Sm1 132.22(11) . 3_766
O15 K5 Sm1 40.07(8) . 3_766
O11 K5 Sm1 38.94(8) . 3_766
O16 K5 Sm1 112.78(9) . 3_766
O3 K5 Sm1 40.20(7) 3_766 3_766
C9 K5 Sm1 59.68(12) 3_766 3_766
K6 K5 Sm1 153.93(5) . 3_766
K8 K5 Sm1 62.61(3) . 3_766
O4 K5 K3 48.48(9) . 3_766
O13 K5 K3 161.76(11) . 3_766
O15 K5 K3 53.16(9) . 3_766
O11 K5 K3 104.53(9) . 3_766
O16 K5 K3 107.57(9) . 3_766
O3 K5 K3 48.66(8) 3_766 3_766
C9 K5 K3 66.47(12) 3_766 3_766
K6 K5 K3 95.81(4) . 3_766
K8 K5 K3 104.61(4) . 3_766
Sm1 K5 K3 65.96(3) 3_766 3_766
O4 K5 Sm2 109.75(10) . .
O13 K5 Sm2 32.78(9) . .
O15 K5 Sm2 108.30(9) . .
O11 K5 Sm2 97.36(9) . .
O16 K5 Sm2 34.39(8) . .
O3 K5 Sm2 163.42(8) 3_766 .
C9 K5 Sm2 152.27(13) 3_766 .
K6 K5 Sm2 58.11(3) . .
K8 K5 Sm2 63.86(3) . .
Sm1 K5 Sm2 125.09(4) 3_766 .
K3 K5 Sm2 141.19(4) 3_766 .
O8 K6 O4 157.36(14) . .
O8 K6 O5 95.66(14) . .
O4 K6 O5 100.74(13) . .
O8 K6 O16 71.26(13) . .
O4 K6 O16 94.65(12) . .
O5 K6 O16 84.91(13) . .
O8 K6 N4 121.08(16) . .
O4 K6 N4 64.16(15) . .
O5 K6 N4 117.15(17) . .
O16 K6 N4 150.93(16) . .
O8 K6 K1 141.93(11) . .
O4 K6 K1 50.27(10) . .
O5 K6 K1 50.61(9) . .
O16 K6 K1 86.68(9) . .
N4 K6 K1 93.27(14) . .
O8 K6 K5 107.62(10) . .
O4 K6 K5 49.97(9) . .
O5 K6 K5 124.50(10) . .
O16 K6 K5 58.25(9) . .
N4 K6 K5 92.78(13) . .
K1 K6 K5 84.56(4) . .
O8 K6 O13 64.31(12) . .
O4 K6 O13 93.46(12) . .
O5 K6 O13 143.60(13) . .
O16 K6 O13 60.48(11) . .
N4 K6 O13 99.23(16) . .
K1 K6 O13 130.30(8) . .
K5 K6 O13 47.18(8) . .
O8 K6 K7 49.97(10) . .
O4 K6 K7 135.97(10) . .
O5 K6 K7 49.71(10) . .
O16 K6 K7 56.38(9) . .
N4 K6 K7 152.47(13) . .
K1 K6 K7 92.01(5) . .
K5 K6 K7 114.63(5) . .
O13 K6 K7 97.81(8) . .
O8 K6 Sm2 38.33(9) . .
O4 K6 Sm2 120.63(9) . .
O5 K6 Sm2 107.00(10) . .
O16 K6 Sm2 39.47(8) . .
N4 K6 Sm2 134.02(15) . .
K1 K6 Sm2 126.01(5) . .
K5 K6 Sm2 71.17(4) . .
O13 K6 Sm2 38.59(7) . .
K7 K6 Sm2 59.22(3) . .
O8 K6 K2 97.20(10) . .
O4 K6 K2 91.40(10) . .
O5 K6 K2 24.80(9) . .
O16 K6 K2 62.54(9) . .
N4 K6 K2 132.97(14) . .
K1 K6 K2 44.73(3) . .
K5 K6 K2 101.04(4) . .
O13 K6 K2 123.01(8) . .
K7 K6 K2 47.35(3) . .
Sm2 K6 K2 92.85(3) . .
O9 K7 O8 70.79(13) . .
O9 K7 O5 144.59(13) . .
O8 K7 O5 89.84(13) . .
O9 K7 O6 83.97(13) . .
O8 K7 O6 138.03(13) . .
O5 K7 O6 92.38(13) . .
O9 K7 N6 109.09(17) . .
O8 K7 N6 158.12(15) . .
O5 K7 N6 99.79(17) . .
O6 K7 N6 61.69(15) . .
O9 K7 N8' 97.4(7) . .
O8 K7 N8' 59.9(6) . .
O5 K7 N8' 97.8(5) . .
O6 K7 N8' 159.7(5) . .
N6 K7 N8' 99.1(6) . .
O9 K7 N8 87.5(5) . .
O8 K7 N8 61.0(5) . .
O5 K7 N8 109.2(4) . .
O6 K7 N8 152.6(5) . .
N6 K7 N8 97.1(5) . .
N8' K7 N8 11.5(6) . .
O9 K7 O16 66.12(12) . .
O8 K7 O16 64.95(11) . .
O5 K7 O16 78.95(12) . .
O6 K7 O16 74.40(12) . .
N6 K7 O16 136.03(14) . .
N8' K7 O16 124.7(6) . .
N8 K7 O16 125.1(5) . .
O9 K7 K2 127.08(10) . .
O8 K7 K2 130.03(10) . .
O5 K7 K2 47.13(9) . .
O6 K7 K2 46.89(9) . .
N6 K7 K2 68.48(13) . .
N8' K7 K2 135.5(7) . .
N8 K7 K2 145.0(5) . .
O16 K7 K2 80.47(8) . .
O9 K7 Sm2 39.99(9) . .
O8 K7 Sm2 39.67(9) . .
O5 K7 Sm2 107.35(9) . .
O6 K7 Sm2 100.62(9) . .
N6 K7 Sm2 148.38(14) . .
N8' K7 Sm2 93.1(7) . .
N8 K7 Sm2 89.1(5) . .
O16 K7 Sm2 39.86(8) . .
K2 K7 Sm2 120.27(4) . .
O9 K7 K6 101.22(10) . .
O8 K7 K6 45.45(9) . .
O5 K7 K6 48.00(9) . .
O6 K7 K6 112.38(10) . .
N6 K7 K6 147.78(15) . .
N8' K7 K6 87.3(5) . .
N8 K7 K6 94.8(5) . .
O16 K7 K6 49.76(8) . .
K2 K7 K6 84.78(4) . .
Sm2 K7 K6 61.28(3) . .
O9 K7 K9 41.32(9) . .
O8 K7 K9 98.60(10) . .
O5 K7 K9 118.44(10) . .
O6 K7 K9 44.88(9) . .
N6 K7 K9 94.03(13) . .
N8' K7 K9 138.6(6) . .
N8 K7 K9 128.1(5) . .
O16 K7 K9 52.14(8) . .
K2 K7 K9 85.81(4) . .
Sm2 K7 K9 58.93(3) . .
K6 K7 K9 101.85(4) . .
O9 K7 H16 71.9(13) . .
O8 K7 H16 79.8(4) . .
O5 K7 H16 75.8(14) . .
O6 K7 H16 60.3(6) . .
N6 K7 H16 121.5(4) . .
N8' K7 H16 139.4(7) . .
N8 K7 H16 140.2(6) . .
O16 K7 H16 15.0(3) . .
K2 K7 H16 67.3(8) . .
Sm2 K7 H16 53.2(7) . .
K6 K7 H16 58.2(11) . .
K9 K7 H16 46.9(14) . .
O7 K8 O10 106.96(14) . .
O7 K8 O15 96.21(12) . .
O10 K8 O15 142.10(13) . .
O7 K8 O11 153.37(13) . .
O10 K8 O11 97.83(13) . .
O15 K8 O11 68.42(11) . .
O7 K8 O16 91.04(12) . .
O10 K8 O16 68.72(12) . .
O15 K8 O16 81.56(12) . .
O11 K8 O16 107.21(12) . .
O7 K8 O1 87.10(12) . 3_766
O10 K8 O1 143.84(12) . 3_766
O15 K8 O1 64.82(11) . 3_766
O11 K8 O1 66.86(11) . 3_766
O16 K8 O1 145.87(11) . 3_766
O7 K8 C1 90.30(15) . 3_766
O10 K8 C1 120.24(14) . 3_766
O15 K8 C1 88.44(13) . 3_766
O11 K8 C1 68.44(15) . 3_766
O16 K8 C1 169.99(14) . 3_766
O1 K8 C1 24.39(12) 3_766 3_766
O7 K8 K5 133.98(10) . .
O10 K8 K5 92.13(10) . .
O15 K8 K5 51.03(9) . .
O11 K8 K5 52.37(8) . .
O16 K8 K5 57.01(9) . .
O1 K8 K5 101.75(8) 3_766 .
C1 K8 K5 115.91(12) 3_766 .
O7 K8 K3 49.88(9) . .
O10 K8 K3 156.81(11) . .
O15 K8 K3 53.46(9) . .
O11 K8 K3 105.18(8) . .
O16 K8 K3 106.29(9) . .
O1 K8 K3 49.02(8) 3_766 .
C1 K8 K3 67.37(12) 3_766 .
K5 K8 K3 104.09(4) . .
O7 K8 Sm1 116.44(9) . 3_766
O10 K8 Sm1 136.28(11) . 3_766
O15 K8 Sm1 39.63(8) . 3_766
O11 K8 Sm1 38.53(8) . 3_766
O16 K8 Sm1 113.84(9) . 3_766
O1 K8 Sm1 40.22(7) 3_766 3_766
C1 K8 Sm1 56.95(11) 3_766 3_766
K5 K8 Sm1 61.64(3) . 3_766
K3 K8 Sm1 66.86(3) . 3_766
O7 K8 K9 50.38(9) . .
O10 K8 K9 61.22(10) . .
O15 K8 K9 120.26(9) . .
O11 K8 K9 156.18(9) . .
O16 K8 K9 56.50(9) . .
O1 K8 K9 136.70(9) 3_766 .
C1 K8 K9 130.46(13) 3_766 .
K5 K8 K9 113.43(5) . .
K3 K8 K9 96.69(4) . .
Sm1 K8 K9 159.01(5) 3_766 .
O7 K8 Sm2 107.44(9) . .
O10 K8 Sm2 34.43(9) . .
O15 K8 Sm2 110.29(9) . .
O11 K8 Sm2 98.46(8) . .
O16 K8 Sm2 35.43(8) . .
O1 K8 Sm2 165.31(8) 3_766 .
C1 K8 Sm2 151.99(12) 3_766 .
K5 K8 Sm2 66.79(3) . .
K3 K8 Sm2 140.54(4) . .
Sm1 K8 Sm2 126.99(3) 3_766 .
K9 K8 Sm2 57.98(3) . .
O9 K9 O6 89.37(14) . .
O9 K9 O7 148.59(13) . .
O6 K9 O7 93.39(13) . .
O9 K9 N7 146.89(15) . .
O6 K9 N7 99.90(16) . .
O7 K9 N7 63.10(14) . .
O9 K9 O16 66.93(12) . .
O6 K9 O16 75.03(13) . .
O7 K9 O16 83.59(11) . .
N7 K9 O16 146.17(14) . .
O9 K9 N9 59.24(15) . .
O6 K9 N9 118.98(14) . .
O7 K9 N9 141.11(14) . .
N7 K9 N9 88.88(17) . .
O16 K9 N9 123.24(15) . .
O9 K9 O10 68.15(12) . .
O6 K9 O10 133.58(13) . .
O7 K9 O10 87.89(12) . .
N7 K9 O10 121.36(15) . .
O16 K9 O10 58.99(11) . .
N9 K9 O10 84.56(14) . .
O9 K9 K4 131.41(11) . .
O6 K9 K4 47.21(9) . .
O7 K9 K4 46.61(9) . .
N7 K9 K4 73.46(12) . .
O16 K9 K4 79.51(8) . .
N9 K9 K4 152.60(13) . .
O10 K9 K4 122.42(8) . .
O9 K9 K8 103.89(10) . .
O6 K9 K8 109.74(10) . .
O7 K9 K8 46.03(9) . .
N7 K9 K8 102.67(12) . .
O16 K9 K8 51.22(8) . .
N9 K9 K8 126.99(12) . .
O10 K9 K8 45.17(7) . .
K4 K9 K8 78.25(4) . .
O9 K9 Sm2 38.06(9) . .
O6 K9 Sm2 100.17(11) . .
O7 K9 Sm2 110.96(9) . .
N7 K9 Sm2 159.39(13) . .
O16 K9 Sm2 38.60(8) . .
N9 K9 Sm2 85.50(12) . .
O10 K9 Sm2 38.35(7) . .
K4 K9 Sm2 118.06(5) . .
K8 K9 Sm2 65.88(3) . .
O9 K9 K7 44.50(10) . .
O6 K9 K7 47.32(10) . .
O7 K9 K7 122.37(9) . .
N7 K9 K7 144.46(13) . .
O16 K9 K7 50.84(8) . .
N9 K9 K7 96.24(11) . .
O10 K9 K7 94.16(8) . .
K4 K9 K7 87.11(4) . .
K8 K9 K7 102.04(4) . .
Sm2 K9 K7 56.06(3) . .
O9 K9 H16 74.9(12) . .
O6 K9 H16 62.2(8) . .
O7 K9 H16 78.9(14) . .
N7 K9 H16 137.4(11) . .
O16 K9 H16 14.4(4) . .
N9 K9 H16 133.7(11) . .
O10 K9 H16 72.7(6) . .
K4 K9 H16 66.3(7) . .
K8 K9 H16 56.4(13) . .
Sm2 K9 H16 51.9(6) . .
K7 K9 H16 47.8(15) . .
O12 K10 O13 70.49(13) . .
O12 K10 O10 70.44(13) . .
O13 K10 O10 71.41(12) . .
O12 K10 N13 99.40(16) . .
O13 K10 N13 63.66(15) . .
O10 K10 N13 134.58(15) . .
O12 K10 N12 61.27(15) . .
O13 K10 N12 127.69(16) . .
O10 K10 N12 107.83(17) . .
N13 K10 N12 104.5(2) . .
O12 K10 N11 167.85(17) . .
O13 K10 N11 115.04(14) . .
O10 K10 N11 100.45(14) . .
N13 K10 N11 92.73(17) . .
N12 K10 N11 116.33(16) . .
O12 K10 Sm2 40.56(9) . .
O13 K10 Sm2 42.76(9) . .
O10 K10 Sm2 42.59(8) . .
N13 K10 Sm2 101.01(12) . .
N12 K10 Sm2 100.30(13) . .
N11 K10 Sm2 136.13(11) . .
O12 K10 K8 93.93(10) . .
O13 K10 K8 60.95(9) . .
O10 K10 K8 30.17(8) . .
N13 K10 K8 113.74(13) . .
N12 K10 K8 137.55(16) . .
N11 K10 K8 80.45(10) . .
Sm2 K10 K8 55.83(3) . .
O12 K10 K5 93.57(10) . .
O13 K10 K5 27.84(9) . .
O10 K10 K5 63.92(8) . .
N13 K10 K5 73.09(13) . .
N12 K10 K5 154.37(13) . .
N11 K10 K5 89.30(10) . .
Sm2 K10 K5 56.49(3) . .
K8 K10 K5 41.34(2) . .
C1 O1 Sm1 124.0(4) . .
C1 O1 K1 112.0(3) . .
Sm1 O1 K1 91.71(13) . .
C1 O1 K3 131.4(4) . 3_766
Sm1 O1 K3 100.53(13) . 3_766
K1 O1 K3 81.98(11) . 3_766
C1 O1 K8 90.3(3) . 3_766
Sm1 O1 K8 83.13(11) . 3_766
K1 O1 K8 155.63(15) . 3_766
K3 O1 K8 75.63(10) 3_766 3_766
C5 O2 Sm1 126.7(4) . .
C5 O2 K2 122.6(4) . .
Sm1 O2 K2 109.33(16) . .
C9 O3 Sm1 128.2(4) . .
C9 O3 K4 117.2(3) . .
Sm1 O3 K4 97.75(14) . .
C9 O3 K3 122.8(4) . .
Sm1 O3 K3 99.17(13) . .
K4 O3 K3 79.13(11) . .
C9 O3 K5 80.5(3) . 3_766
Sm1 O3 K5 81.65(11) . 3_766
K4 O3 K5 155.26(16) . 3_766
K3 O3 K5 76.58(10) . 3_766
C13 O4 K5 133.4(4) . .
C13 O4 K1 108.6(4) . .
K5 O4 K1 117.93(15) . .
C13 O4 K6 115.3(4) . .
K5 O4 K6 77.97(12) . .
K1 O4 K6 77.61(12) . .
C13 O4 K3 97.7(3) . 3_766
K5 O4 K3 86.19(12) . 3_766
K1 O4 K3 83.58(12) . 3_766
K6 O4 K3 145.77(16) . 3_766
C17 O5 K2 130.1(4) . .
C17 O5 K1 100.5(4) . .
K2 O5 K1 80.27(12) . .
C17 O5 K6 98.0(4) . .
K2 O5 K6 129.78(16) . .
K1 O5 K6 77.22(12) . .
C17 O5 K7 122.5(4) . .
K2 O5 K7 82.55(12) . .
K1 O5 K7 134.49(16) . .
K6 O5 K7 82.30(12) . .
C21 O6 K2 116.7(5) . .
C21 O6 K4 114.3(4) . .
K2 O6 K4 82.39(13) . .
C21 O6 K9 102.0(5) . .
K2 O6 K9 141.25(19) . .
K4 O6 K9 82.60(12) . .
C21 O6 K7 107.2(4) . .
K2 O6 K7 80.30(13) . .
K4 O6 K7 138.44(18) . .
K9 O6 K7 87.80(14) . .
C25 O7 K4 117.5(4) . .
C25 O7 K8 122.1(4) . .
K4 O7 K8 119.93(15) . .
C25 O7 K3 98.4(3) . .
K4 O7 K3 81.71(12) . .
K8 O7 K3 83.40(12) . .
C25 O7 K9 110.9(3) . .
K4 O7 K9 82.15(12) . .
K8 O7 K9 83.59(12) . .
K3 O7 K9 150.58(16) . .
C29 O8 Sm2 133.4(5) . .
C29 O8 K6 117.1(5) . .
Sm2 O8 K6 97.45(14) . .
C29 O8 K7 121.9(4) . .
Sm2 O8 K7 89.85(14) . .
K6 O8 K7 84.58(12) . .
C33 O9 Sm2 123.9(4) . .
C33 O9 K9 127.3(4) . .
Sm2 O9 K9 98.02(15) . .
C33 O9 K7 114.2(4) . .
Sm2 O9 K7 89.84(14) . .
K9 O9 K7 94.17(14) . .
C37 O10 Sm2 130.0(4) . .
C37 O10 K8 117.7(5) . .
Sm2 O10 K8 105.07(15) . .
C37 O10 K10 99.2(5) . .
Sm2 O10 K10 81.67(13) . .
K8 O10 K10 117.53(16) . .
C37 O10 K9 88.0(5) . .
Sm2 O10 K9 79.89(12) . .
K8 O10 K9 73.61(11) . .
K10 O10 K9 160.55(16) . .
C41 O11 Sm1 149.1(4) . 3_766
C41 O11 K5 104.9(3) . .
Sm1 O11 K5 90.22(12) 3_766 .
C41 O11 K8 120.1(3) . .
Sm1 O11 K8 89.74(12) 3_766 .
K5 O11 K8 73.62(10) . .
C45 O12 Sm2 153.6(4) . .
C45 O12 K10 119.8(4) . .
Sm2 O12 K10 86.60(13) . .
C49 O13 Sm2 128.4(4) . .
C49 O13 K5 103.4(4) . .
Sm2 O13 K5 108.86(16) . .
C49 O13 K10 111.6(4) . .
Sm2 O13 K10 82.80(13) . .
K5 O13 K10 122.93(16) . .
C49 O13 K6 79.7(4) . .
Sm2 O13 K6 77.94(12) . .
K5 O13 K6 66.18(10) . .
K10 O13 K6 160.66(16) . .
Sm1 O14 K1 91.12(13) . .
Sm1 O14 K4 95.43(14) . .
K1 O14 K4 151.13(16) . .
Sm1 O14 K2 102.19(14) . .
K1 O14 K2 75.15(11) . .
K4 O14 K2 75.98(10) . .
Sm1 O14 H14 144(7) . .
K1 O14 H14 104(8) . .
K4 O14 H14 87(8) . .
K2 O14 H14 113(7) . .
Sm1 O15 K5 91.46(13) 3_766 .
Sm1 O15 K8 91.84(13) 3_766 .
K5 O15 K8 77.21(11) . .
Sm1 O15 K3 97.57(13) 3_766 .
K5 O15 K3 154.45(16) . .
K8 O15 K3 78.64(11) . .
Sm1 O15 K3 95.91(13) 3_766 3_766
K5 O15 K3 80.57(11) . 3_766
K8 O15 K3 156.63(15) . 3_766
K3 O15 K3 121.86(13) . 3_766
Sm1 O15 H15 139(6) 3_766 .
K5 O15 H15 119(7) . .
K8 O15 H15 120(7) . .
K3 O15 H15 68(7) . .
K3 O15 H15 66(7) 3_766 .
Sm2 O16 K6 89.20(13) . .
Sm2 O16 K8 96.91(14) . .
K6 O16 K8 136.91(16) . .
Sm2 O16 K5 97.98(14) . .
K6 O16 K5 68.78(10) . .
K8 O16 K5 68.13(10) . .
Sm2 O16 K7 80.98(12) . .
K6 O16 K7 73.86(10) . .
K8 O16 K7 149.24(16) . .
K5 O16 K7 142.63(15) . .
Sm2 O16 K9 83.06(12) . .
K6 O16 K9 150.69(16) . .
K8 O16 K9 72.28(10) . .
K5 O16 K9 140.24(15) . .
K7 O16 K9 77.01(10) . .
Sm2 O16 H16 136(5) . .
K6 O16 H16 110(5) . .
K8 O16 H16 95(5) . .
K5 O16 H16 125(5) . .
K7 O16 H16 68(5) . .
K9 O16 H16 61(5) . .
C3 N1 C4 110.2(6) . .
C3 N1 C2 114.6(6) . .
C4 N1 C2 107.4(6) . .
C3 N1 K1 99.4(4) . .
C4 N1 K1 121.2(5) . .
C2 N1 K1 104.2(4) . .
C8' N2 C7 147.9(12) . .
C8' N2 C7' 119.6(12) . .
C7 N2 C7' 43.3(10) . .
C8' N2 C6 59.1(10) . .
C7 N2 C6 113.6(10) . .
C7' N2 C6 140.2(10) . .
C8' N2 C8 51.0(11) . .
C7 N2 C8 111.7(12) . .
C7' N2 C8 70.7(12) . .
C6 N2 C8 105.5(10) . .
C8' N2 C6' 111.7(10) . .
C7 N2 C6' 62.4(10) . .
C7' N2 C6' 102.9(11) . .
C6 N2 C6' 54.1(8) . .
C8 N2 C6' 141.0(10) . .
C8' N2 K2 108.8(8) . .
C7 N2 K2 103.3(8) . .
C7' N2 K2 114.4(8) . .
C6 N2 K2 101.6(5) . .
C8 N2 K2 121.0(8) . .
C6' N2 K2 97.0(6) . .
C11 N3 C12 109.9(8) . .
C11 N3 C10 108.9(7) . .
C12 N3 C10 110.4(6) . .
C11 N3 K4 107.7(6) . .
C12 N3 K4 122.1(5) . .
C10 N3 K4 96.8(4) . .
C15' N4 C16 87.1(12) . .
C15' N4 C16' 112.3(13) . .
C16 N4 C16' 29.8(10) . .
C15' N4 C15 23.8(11) . .
C16 N4 C15 105.0(12) . .
C16' N4 C15 123.3(13) . .
C15' N4 C14 117.7(10) . .
C16 N4 C14 131.5(11) . .
C16' N4 C14 103.4(10) . .
C15 N4 C14 93.9(10) . .
C15' N4 K6 100.4(9) . .
C16 N4 K6 120.4(9) . .
C16' N4 K6 126.5(9) . .
C15 N4 K6 103.8(9) . .
C14 N4 K6 96.7(4) . .
C19' N5 C20' 110.6(17) . .
C19' N5 C19 23.0(17) . .
C20' N5 C19 87.6(16) . .
C19' N5 C18 105.2(14) . .
C20' N5 C18 106.5(13) . .
C19 N5 C18 114.7(14) . .
C19' N5 C20 130.0(17) . .
C20' N5 C20 30.0(14) . .
C19 N5 C20 108.4(17) . .
C18 N5 C20 114.2(13) . .
C22 N6 C24 115.2(8) . .
C22 N6 C23 108.2(8) . .
C24 N6 C23 108.0(7) . .
C22 N6 K7 111.2(4) . .
C24 N6 K7 91.9(5) . .
C23 N6 K7 121.7(5) . .
C28 N7 C26 111.6(6) . .
C28 N7 C27 110.1(6) . .
C26 N7 C27 109.8(6) . .
C28 N7 K9 97.9(5) . .
C26 N7 K9 109.3(4) . .
C27 N7 K9 117.6(5) . .
C31 N8 C32 115(2) . .
C31 N8 C30 110(2) . .
C32 N8 C30 105(2) . .
C31 N8 C32' 100(2) . .
C32 N8 C32' 20.5(14) . .
C30 N8 C32' 124.9(18) . .
C31 N8 K7 124(2) . .
C32 N8 K7 95.8(18) . .
C30 N8 K7 105.4(14) . .
C32' N8 K7 93.8(13) . .
C30' N8' C31' 125(3) . .
C30' N8' C32' 106(2) . .
C31' N8' C32' 102(2) . .
C30' N8' K7 104.1(14) . .
C31' N8' K7 112.7(18) . .
C32' N8' K7 106.0(17) . .
C35 N9 C36 109.7(6) . .
C35 N9 C34 110.9(6) . .
C36 N9 C34 108.8(6) . .
C35 N9 K9 99.2(4) . .
C36 N9 K9 126.6(5) . .
C34 N9 K9 100.8(4) . .
C39 N10 C40 110.3(8) . .
C39 N10 C38 107.2(8) . .
C40 N10 C38 114.1(8) . .
C44 N11 C43 107.8(6) . .
C44 N11 C42 113.6(6) . .
C43 N11 C42 109.7(6) . .
C44 N11 K10 115.5(5) . .
C43 N11 K10 112.4(5) . .
C42 N11 K10 97.6(4) . .
C46 N12 C48 111.6(8) . .
C46 N12 C47 109.2(8) . .
C48 N12 C47 108.1(8) . .
C46 N12 K10 101.4(5) . .
C48 N12 K10 112.1(6) . .
C47 N12 K10 114.3(6) . .
C51 N13 C52 108.3(9) . .
C51 N13 C50 114.1(8) . .
C52 N13 C50 108.7(9) . .
C51 N13 K10 128.3(6) . .
C52 N13 K10 102.9(6) . .
C50 N13 K10 92.6(4) . .
O1 C1 C2 115.1(5) . .
O1 C1 K8 65.3(3) . 3_766
C2 C1 K8 137.2(5) . 3_766
O1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
K8 C1 H1A 44.4 3_766 .
O1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
K8 C1 H1B 111.4 3_766 .
H1A C1 H1B 107.5 . .
N1 C2 C1 115.1(5) . .
N1 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
N1 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O2 C5 C6' 112.2(8) . .
O2 C5 C6 110.7(7) . .
C6' C5 C6 53.2(7) . .
N2 C6 C5 114.5(9) . .
C5 C6' N2 112.6(10) . .
O3 C9 C10 115.2(6) . .
O3 C9 K5 73.8(3) . 3_766
C10 C9 K5 170.8(5) . 3_766
O3 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
K5 C9 H9A 65.2 3_766 .
O3 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
K5 C9 H9B 68.8 3_766 .
H9A C9 H9B 107.5 . .
N3 C10 C9 115.2(6) . .
N3 C10 H10A 108.5 . .
C9 C10 H10A 108.5 . .
N3 C10 H10B 108.5 . .
C9 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 C14 116.8(6) . .
O4 C13 K3 57.6(3) . 3_766
C14 C13 K3 159.6(6) . 3_766
O4 C13 H13A 108.1 . .
C14 C13 H13A 108.1 . .
K3 C13 H13A 92.0 3_766 .
O4 C13 H13B 108.1 . .
C14 C13 H13B 108.1 . .
K3 C13 H13B 60.7 3_766 .
H13A C13 H13B 107.3 . .
C13 C14 N4 113.9(8) . .
C13 C14 H14A 108.8 . .
N4 C14 H14A 108.8 . .
C13 C14 H14B 108.8 . .
N4 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
O5 C17 C18 112.6(6) . .
O5 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
O5 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
N5 C18 C17 115.1(8) . .
N5 C18 H18A 108.5 . .
C17 C18 H18A 108.5 . .
N5 C18 H18B 108.5 . .
C17 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
O6 C21 C22 116.3(7) . .
O6 C21 H21A 108.2 . .
C22 C21 H21A 108.2 . .
O6 C21 H21B 108.2 . .
C22 C21 H21B 108.2 . .
H21A C21 H21B 107.4 . .
N6 C22 C21 115.7(8) . .
N6 C22 H22A 108.4 . .
C21 C22 H22A 108.4 . .
N6 C22 H22B 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.4 . .
N6 C23 H23A 109.5 . .
N6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 C26 113.5(5) . .
O7 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
O7 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
N7 C26 C25 114.4(5) . .
N7 C26 H26A 108.7 . .
C25 C26 H26A 108.7 . .
N7 C26 H26B 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
N7 C27 H27A 109.5 . .
N7 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N7 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 H28A 109.5 . .
N7 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N7 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O8 C29 C30 115.0(9) . .
O8 C29 C30' 114.2(8) . .
C30 C29 C30' 59.8(10) . .
C29 C30 N8 116.8(15) . .
N8' C30' C29 114.9(18) . .
N8' C32' N8 14.6(14) . .
O9 C33 C34 112.7(5) . .
O9 C33 H33A 109.1 . .
C34 C33 H33A 109.1 . .
O9 C33 H33B 109.1 . .
C34 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
N9 C34 C33 115.7(6) . .
N9 C34 H34A 108.4 . .
C33 C34 H34A 108.4 . .
N9 C34 H34B 108.4 . .
C33 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
N9 C35 H35A 109.5 . .
N9 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N9 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N9 C36 H36A 109.5 . .
N9 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N9 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O10 C37 C38 116.3(8) . .
O10 C37 H37A 108.2 . .
C38 C37 H37A 108.2 . .
O10 C37 H37B 108.2 . .
C38 C37 H37B 108.2 . .
H37A C37 H37B 107.4 . .
C37 C38 N10 114.8(8) . .
C37 C38 H38A 108.6 . .
N10 C38 H38A 108.6 . .
C37 C38 H38B 108.6 . .
N10 C38 H38B 108.6 . .
H38A C38 H38B 107.6 . .
N10 C39 H39A 109.5 . .
N10 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N10 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N10 C40 H40A 109.5 . .
N10 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N10 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O11 C41 C42 110.9(5) . .
O11 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
O11 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.0 . .
N11 C42 C41 114.2(6) . .
N11 C42 H42A 108.7 . .
C41 C42 H42A 108.7 . .
N11 C42 H42B 108.7 . .
C41 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
N11 C43 H43A 109.5 . .
N11 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N11 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N11 C44 H44A 109.5 . .
N11 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N11 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O12 C45 C46 113.5(6) . .
O12 C45 H45A 108.9 . .
C46 C45 H45A 108.9 . .
O12 C45 H45B 108.9 . .
C46 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
N12 C46 C45 115.4(7) . .
N12 C46 H46A 108.4 . .
C45 C46 H46A 108.4 . .
N12 C46 H46B 108.4 . .
C45 C46 H46B 108.4 . .
H46A C46 H46B 107.5 . .
N12 C47 H47A 109.5 . .
N12 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N12 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N12 C48 H48A 109.5 . .
N12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O13 C49 C50 115.3(7) . .
O13 C49 H49A 108.4 . .
C50 C49 H49A 108.4 . .
O13 C49 H49B 108.4 . .
C50 C49 H49B 108.4 . .
H49A C49 H49B 107.5 . .
N13 C50 C49 116.0(7) . .
N13 C50 H50A 108.3 . .
C49 C50 H50A 108.3 . .
N13 C50 H50B 108.3 . .
C49 C50 H50B 108.3 . .
H50A C50 H50B 107.4 . .
N13 C51 H51A 109.5 . .
N13 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N13 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N13 C52 H52A 109.5 . .
N13 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N13 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C57 C53 C56 112(2) 3_656 3_656
C57 C53 C57 50(2) 3_656 .
C56 C53 C57 62.3(16) 3_656 .
C57 C53 C54 64.2(16) 3_656 .
C56 C53 C54 176(2) 3_656 .
C57 C53 C54 114(2) . .
C55 C54 C53 120(2) . .
C55 C54 C57 65.2(17) . 3_656
C53 C54 C57 54.7(14) . 3_656
C55 C56 C53 124(2) . 3_656
C55 C56 C57 64.6(17) . 3_656
C53 C56 C57 59.1(15) 3_656 3_656
C54 C55 C56 119(2) . .
C54 C55 C57 60.0(17) . 3_656
C56 C55 C57 59.8(18) . 3_656
C57 C57 C53 69(3) 3_656 3_656
C57 C57 C53 61(3) 3_656 .
C53 C57 C53 130(2) 3_656 .
C57 C57 C54 130(4) 3_656 3_656
C53 C57 C54 61.2(16) 3_656 3_656
C53 C57 C54 168(2) . 3_656
C57 C57 C56 119(4) 3_656 3_656
C53 C57 C56 171(3) 3_656 3_656
C53 C57 C56 58.7(15) . 3_656
C54 C57 C56 110.1(19) 3_656 3_656
C57 C57 C55 175(4) 3_656 3_656
C53 C57 C55 116(2) 3_656 3_656
C53 C57 C55 114(2) . 3_656
C54 C57 C55 54.8(12) 3_656 3_656
C56 C57 C55 55.6(12) 3_656 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O11 2.261(4) 3_766
Sm1 O2 2.297(4) .
Sm1 O14 2.314(4) .
Sm1 O15 2.316(4) 3_766
Sm1 O3 2.347(4) .
Sm1 O1 2.361(4) .
Sm1 K5 3.5971(13) 3_766
Sm1 K1 3.6193(13) .
Sm1 K8 3.6296(12) 3_766
Sm1 K4 3.8121(13) .
Sm1 K3 3.9606(13) .
Sm1 K3 3.9806(13) 3_766
Sm2 O12 2.230(4) .
Sm2 O8 2.297(4) .
Sm2 O9 2.312(4) .
Sm2 O16 2.335(4) .
Sm2 O10 2.341(4) .
Sm2 O13 2.342(4) .
Sm2 K10 3.4231(14) .
Sm2 K7 3.5980(14) .
Sm2 K6 3.6725(14) .
Sm2 K9 3.7146(15) .
Sm2 K8 3.9987(13) .
Sm2 K5 4.0937(14) .
K1 O4 2.631(4) .
K1 O5 2.647(4) .
K1 O1 2.674(4) .
K1 O14 2.738(4) .
K1 N1 2.762(5) .
K1 K6 3.3408(19) .
K1 K2 3.4111(19) .
K1 K3 3.5931(18) 3_766
K1 K5 4.4999(19) .
K1 K7 5.0026(19) .
K1 H14 3.04(9) .
K2 O2 2.644(5) .
K2 O5 2.645(4) .
K2 O6 2.650(5) .
K2 O14 2.854(4) .
K2 N2 3.028(5) .
K2 K4 3.4915(18) .
K2 K7 3.5781(19) .
K2 K6 4.8446(19) .
K3 O4 2.759(4) 3_766
K3 O7 2.768(4) .
K3 O1 2.802(4) 3_766
K3 O3 2.838(4) .
K3 O15 2.947(4) .
K3 O15 2.983(4) 3_766
K3 C13 3.240(7) 3_766
K3 K4 3.5317(18) .
K3 K1 3.5931(18) 3_766
K3 K8 3.5957(18) .
K3 K5 3.6774(18) 3_766
K3 H15 2.74(9) .
K4 O7 2.628(4) .
K4 O6 2.651(4) .
K4 O3 2.704(4) .
K4 O14 2.819(4) .
K4 N3 2.997(6) .
K4 K9 3.583(2) .
K4 K8 4.5567(19) .
K4 H14 2.89(10) .
K5 O4 2.621(4) .
K5 O13 2.684(4) .
K5 O15 2.694(4) .
K5 O11 2.789(4) .
K5 O16 3.054(5) .
K5 O3 3.088(4) 3_766
K5 C9 3.171(7) 3_766
K5 K6 3.3481(18) .
K5 K8 3.3789(19) .
K5 Sm1 3.5971(13) 3_766
K5 K3 3.6774(18) 3_766
K6 O8 2.583(4) .
K6 O4 2.700(4) .
K6 O5 2.706(4) .
K6 O16 2.868(4) .
K6 N4 2.893(6) .
K6 O13 3.360(5) .
K6 K7 3.6083(19) .
K7 O9 2.763(5) .
K7 O8 2.775(4) .
K7 O5 2.777(4) .
K7 O6 2.892(5) .
K7 N6 2.964(6) .
K7 N8' 3.08(2) .
K7 N8 3.12(3) .
K7 O16 3.128(4) .
K7 K9 3.931(2) .
K7 H16 2.92(7) .
K8 O7 2.635(4) .
K8 O10 2.689(4) .
K8 O15 2.721(4) .
K8 O11 2.850(4) .
K8 O16 2.977(4) .
K8 O1 3.054(4) 3_766
K8 C1 3.360(7) 3_766
K8 Sm1 3.6296(12) 3_766
K8 K9 3.6382(19) .
K9 O9 2.602(5) .
K9 O6 2.776(5) .
K9 O7 2.820(4) .
K9 N7 2.916(6) .
K9 O16 3.185(5) .
K9 N9 3.309(5) .
K9 O10 3.324(5) .
K9 H16 2.88(7) .
K10 O12 2.733(4) .
K10 O13 2.807(5) .
K10 O10 2.859(5) .
K10 N13 2.919(6) .
K10 N12 2.920(6) .
K10 N11 2.927(6) .
O1 C1 1.387(7) .
O1 K3 2.802(4) 3_766
O1 K8 3.054(4) 3_766
O2 C5 1.394(8) .
O3 C9 1.390(7) .
O3 K5 3.088(4) 3_766
O4 C13 1.369(7) .
O4 K3 2.759(4) 3_766
O5 C17 1.373(8) .
O6 C21 1.370(9) .
O7 C25 1.365(7) .
O8 C29 1.392(8) .
O9 C33 1.405(7) .
O10 C37 1.390(9) .
O11 C41 1.400(7) .
O11 Sm1 2.261(4) 3_766
O12 C45 1.381(7) .
O13 C49 1.389(8) .
O14 H14 0.816(10) .
O15 Sm1 2.316(4) 3_766
O15 K3 2.983(4) 3_766
O15 H15 0.814(10) .
O16 H16 0.818(10) .
N1 C3 1.428(9) .
N1 C4 1.448(9) .
N1 C2 1.476(9) .
N2 C8' 1.431(15) .
N2 C7 1.438(15) .
N2 C7' 1.462(13) .
N2 C6 1.475(13) .
N2 C8 1.484(14) .
N2 C6' 1.531(15) .
N3 C11 1.435(11) .
N3 C12 1.451(11) .
N3 C10 1.463(9) .
N4 C15' 1.456(15) .
N4 C16 1.461(15) .
N4 C16' 1.460(15) .
N4 C15 1.476(15) .
N4 C14 1.489(11) .
N5 C19' 1.430(17) .
N5 C20' 1.454(17) .
N5 C19 1.470(17) .
N5 C18 1.472(11) .
N5 C20 1.485(17) .
N6 C22 1.427(10) .
N6 C24 1.433(11) .
N6 C23 1.480(11) .
N7 C28 1.449(9) .
N7 C26 1.459(9) .
N7 C27 1.469(9) .
N8 C31 1.49(3) .
N8 C32 1.51(4) .
N8 C30 1.56(3) .
N8 C32' 1.94(3) .
N8' C30' 1.42(3) .
N8' C31' 1.47(3) .
N8' C32' 1.49(4) .
N9 C35 1.436(10) .
N9 C36 1.467(9) .
N9 C34 1.469(10) .
N10 C39 1.431(12) .
N10 C40 1.438(13) .
N10 C38 1.484(10) .
N11 C44 1.425(10) .
N11 C43 1.464(10) .
N11 C42 1.477(8) .
N12 C46 1.420(10) .
N12 C48 1.423(11) .
N12 C47 1.476(12) .
N13 C51 1.418(11) .
N13 C52 1.446(13) .
N13 C50 1.448(11) .
C1 C2 1.507(9) .
C1 K8 3.360(7) 3_766
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6' 1.516(15) .
C5 C6 1.539(15) .
C9 C10 1.490(9) .
C9 K5 3.171(7) 3_766
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.471(11) .
C13 K3 3.240(7) 3_766
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C17 C18 1.490(10) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C21 C22 1.494(12) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.524(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.458(17) .
C29 C30' 1.497(17) .
C33 C34 1.509(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.414(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.498(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.514(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.496(11) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C57 1.35(3) 3_656
C53 C56 1.439(17) 3_656
C53 C57 1.45(3) .
C53 C54 1.446(17) .
C54 C55 1.403(17) .
C54 C57 1.49(4) 3_656
C56 C55 1.423(17) .
C56 C53 1.439(17) 3_656
C56 C57 1.49(4) 3_656
C55 C57 1.56(3) 3_656
C57 C57 1.19(5) 3_656
C57 C53 1.35(3) 3_656
C57 C54 1.49(4) 3_656
C57 C56 1.49(4) 3_656
C57 C55 1.56(3) 3_656
