#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/47/4064704.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_4064704
loop_
_publ_author_name
'Xu, Bin'
'Huang, Lingling'
'Yang, Zijian'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Synthesis and Structural Diversity of Heterobimetallic
 Lanthanide--Potassium Complexes and Catalytic Activity for Amidation of
 Aldehydes with Amines
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3588
_journal_paper_doi               10.1021/om200283j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C62 H92 K O8 Sm, 0.5(C7 H8), 0.5(C4 H8 O)'
_chemical_formula_sum            'C67.5 H100 K O8.5 Sm'
_chemical_formula_weight         1236.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.279(4)
_cell_angle_beta                 92.015(2)
_cell_angle_gamma                107.289(4)
_cell_formula_units_Z            2
_cell_length_a                   13.071(2)
_cell_length_b                   16.239(3)
_cell_length_c                   18.208(3)
_cell_measurement_reflns_used    12085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     3393.9(10)
_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      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33076
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0828
_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)+(0.0741P)²+4.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                9757
_reflns_number_total             12344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200283j_si_002.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3394.0(10)
_cod_original_formula_sum        'C67.50 H100 K O8.50 Sm'
_cod_database_code               4064704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.09663(3) 0.24143(2) 0.28648(2) 0.04685(15) Uani 1 1 d .
K1 K 0.29723(16) 0.18624(14) 0.41581(11) 0.0737(5) Uani 1 1 d .
O1 O -0.0318(4) 0.0999(3) 0.2424(3) 0.0526(12) Uani 1 1 d .
O2 O 0.2350(4) 0.1846(3) 0.2682(3) 0.0555(12) Uani 1 1 d .
O3 O 0.2011(4) 0.3889(3) 0.3127(3) 0.0567(12) Uani 1 1 d .
O4 O 0.1233(4) 0.2609(3) 0.4131(3) 0.0539(12) Uani 1 1 d .
O5 O 0.0593(5) 0.2123(4) 0.1416(3) 0.0712(15) Uani 1 1 d .
O6 O -0.0433(4) 0.3225(4) 0.3203(3) 0.0722(15) Uani 1 1 d .
O7 O 0.3696(16) 0.0369(13) 0.3621(12) 0.085(7) Uiso 0.50 1 d PD
O7' O 0.3785(14) 0.0456(11) 0.3823(10) 0.070(6) Uiso 0.50 1 d PD
O8 O 0.3454(13) 0.1697(12) 0.5582(10) 0.082(5) Uiso 0.50 1 d PD
O8' O 0.3331(17) 0.1952(15) 0.5641(13) 0.119(8) Uiso 0.50 1 d PD
C1 C -0.0747(6) 0.0069(5) 0.2154(4) 0.0485(16) Uani 1 1 d .
C2 C -0.1848(6) -0.0429(5) 0.1789(4) 0.0563(18) Uani 1 1 d .
C3 C -0.2209(7) -0.1389(6) 0.1511(5) 0.068(2) Uani 1 1 d .
H3 H -0.2922 -0.1713 0.1255 0.082 Uiso 1 1 calc R
C4 C -0.1563(8) -0.1901(6) 0.1593(6) 0.077(2) Uani 1 1 d .
C5 C -0.0507(7) -0.1415(6) 0.1966(5) 0.066(2) Uani 1 1 d .
H5 H -0.0061 -0.1741 0.2039 0.080 Uiso 1 1 calc R
C6 C -0.0099(6) -0.0450(5) 0.2234(4) 0.0541(18) Uani 1 1 d .
C7 C 0.2538(6) 0.1092(5) 0.2159(4) 0.0535(18) Uani 1 1 d .
C8 C 0.3391(6) 0.1188(5) 0.1707(4) 0.0548(18) Uani 1 1 d .
C9 C 0.3520(6) 0.0386(6) 0.1163(4) 0.063(2) Uani 1 1 d .
H9 H 0.4064 0.0452 0.0851 0.075 Uiso 1 1 calc R
C10 C 0.2889(6) -0.0498(6) 0.1059(4) 0.063(2) Uani 1 1 d .
C11 C 0.2084(6) -0.0588(6) 0.1536(5) 0.063(2) Uani 1 1 d .
H11 H 0.1654 -0.1183 0.1483 0.075 Uiso 1 1 calc R
C12 C 0.1914(5) 0.0193(5) 0.2088(4) 0.0496(17) Uani 1 1 d .
C13 C 0.1076(6) 0.0051(5) 0.2641(4) 0.0561(18) Uani 1 1 d .
H13A H 0.1266 -0.0303 0.2921 0.067 Uiso 1 1 calc R
H13B H 0.1133 0.0660 0.3038 0.067 Uiso 1 1 calc R
C14 C -0.2639(6) 0.0094(6) 0.1732(5) 0.066(2) Uani 1 1 d .
C15 C -0.3790(7) -0.0567(8) 0.1342(6) 0.101(3) Uani 1 1 d .
H15A H -0.4246 -0.0208 0.1317 0.151 Uiso 1 1 calc R
H15B H -0.4070 -0.0927 0.1653 0.151 Uiso 1 1 calc R
H15C H -0.3778 -0.0982 0.0812 0.151 Uiso 1 1 calc R
C16 C -0.2257(7) 0.0660(7) 0.1232(5) 0.080(3) Uani 1 1 d .
H16A H -0.2226 0.0248 0.0705 0.120 Uiso 1 1 calc R
H16B H -0.1548 0.1109 0.1475 0.120 Uiso 1 1 calc R
H16C H -0.2754 0.0982 0.1199 0.120 Uiso 1 1 calc R
C17 C -0.2704(7) 0.0736(7) 0.2585(5) 0.084(3) Uani 1 1 d .
H17A H -0.1988 0.1145 0.2856 0.126 Uiso 1 1 calc R
H17B H -0.3018 0.0358 0.2875 0.126 Uiso 1 1 calc R
H17C H -0.3147 0.1103 0.2555 0.126 Uiso 1 1 calc R
C18 C -0.2034(10) -0.2983(7) 0.1279(8) 0.116(4) Uani 1 1 d .
H18A H -0.1483 -0.3222 0.1387 0.174 Uiso 1 1 calc R
H18B H -0.2276 -0.3236 0.0713 0.174 Uiso 1 1 calc R
H18C H -0.2636 -0.3161 0.1541 0.174 Uiso 1 1 calc R
C19 C 0.4179(6) 0.2156(6) 0.1817(5) 0.065(2) Uani 1 1 d .
C20 C 0.5108(7) 0.2091(7) 0.1327(6) 0.096(3) Uani 1 1 d .
H20A H 0.5486 0.1729 0.1464 0.144 Uiso 1 1 calc R
H20B H 0.5603 0.2710 0.1444 0.144 Uiso 1 1 calc R
H20C H 0.4816 0.1795 0.0768 0.144 Uiso 1 1 calc R
C21 C 0.4726(8) 0.2706(7) 0.2692(6) 0.097(3) Uani 1 1 d .
H21A H 0.4186 0.2814 0.3024 0.145 Uiso 1 1 calc R
H21B H 0.5240 0.3297 0.2748 0.145 Uiso 1 1 calc R
H21C H 0.5095 0.2353 0.2851 0.145 Uiso 1 1 calc R
C22 C 0.3572(8) 0.2694(8) 0.1542(7) 0.100(3) Uani 1 1 d .
H22A H 0.3260 0.2347 0.0988 0.150 Uiso 1 1 calc R
H22B H 0.4070 0.3296 0.1611 0.150 Uiso 1 1 calc R
H22C H 0.3006 0.2777 0.1854 0.150 Uiso 1 1 calc R
C23 C 0.3086(8) -0.1368(7) 0.0472(6) 0.092(3) Uani 1 1 d .
H23A H 0.2448 -0.1750 0.0079 0.137 Uiso 1 1 calc R
H23B H 0.3248 -0.1721 0.0757 0.137 Uiso 1 1 calc R
H23C H 0.3687 -0.1179 0.0213 0.137 Uiso 1 1 calc R
C24 C 0.2538(6) 0.4761(5) 0.3632(4) 0.0514(17) Uani 1 1 d .
C25 C 0.2538(6) 0.5554(5) 0.3458(4) 0.0558(18) Uani 1 1 d .
C26 C 0.3016(7) 0.6430(5) 0.4053(5) 0.065(2) Uani 1 1 d .
H26 H 0.2993 0.6943 0.3946 0.079 Uiso 1 1 calc R
C27 C 0.3525(6) 0.6603(5) 0.4792(5) 0.064(2) Uani 1 1 d .
C28 C 0.3583(5) 0.5838(5) 0.4936(4) 0.0561(18) Uani 1 1 d .
H28 H 0.3954 0.5933 0.5421 0.067 Uiso 1 1 calc R
C29 C 0.3097(5) 0.4925(5) 0.4368(4) 0.0492(17) Uani 1 1 d .
C30 C 0.1590(6) 0.3120(5) 0.4912(4) 0.0499(17) Uani 1 1 d .
C31 C 0.1015(7) 0.2883(6) 0.5497(4) 0.061(2) Uani 1 1 d .
C32 C 0.1423(8) 0.3437(6) 0.6284(5) 0.074(2) Uani 1 1 d .
H32 H 0.1026 0.3309 0.6667 0.089 Uiso 1 1 calc R
C33 C 0.2379(10) 0.4166(6) 0.6539(5) 0.082(3) Uani 1 1 d .
C34 C 0.2958(8) 0.4367(6) 0.5969(5) 0.071(2) Uani 1 1 d .
H34 H 0.3618 0.4855 0.6133 0.085 Uiso 1 1 calc R
C35 C 0.2580(6) 0.3860(5) 0.5159(4) 0.0501(17) Uani 1 1 d .
C36 C 0.3247(6) 0.4127(5) 0.4565(4) 0.0552(18) Uani 1 1 d .
H36A H 0.3075 0.3576 0.4072 0.066 Uiso 1 1 calc R
H36B H 0.4007 0.4298 0.4772 0.066 Uiso 1 1 calc R
C37 C 0.2062(7) 0.5437(5) 0.2641(5) 0.068(2) Uani 1 1 d .
C38 C 0.2302(10) 0.6375(7) 0.2546(6) 0.105(4) Uani 1 1 d .
H38A H 0.2004 0.6775 0.2941 0.157 Uiso 1 1 calc R
H38B H 0.1978 0.6264 0.2022 0.157 Uiso 1 1 calc R
H38C H 0.3072 0.6671 0.2614 0.157 Uiso 1 1 calc R
C39 C 0.0820(8) 0.4998(6) 0.2509(5) 0.084(3) Uani 1 1 d .
H39A H 0.0631 0.4416 0.2578 0.126 Uiso 1 1 calc R
H39B H 0.0526 0.4887 0.1978 0.126 Uiso 1 1 calc R
H39C H 0.0527 0.5419 0.2889 0.126 Uiso 1 1 calc R
C40 C 0.2564(9) 0.4846(7) 0.2006(6) 0.095(3) Uani 1 1 d .
H40A H 0.3314 0.5194 0.2045 0.142 Uiso 1 1 calc R
H40B H 0.2184 0.4688 0.1487 0.142 Uiso 1 1 calc R
H40C H 0.2511 0.4282 0.2084 0.142 Uiso 1 1 calc R
C41 C 0.4001(9) 0.7589(6) 0.5429(6) 0.095(3) Uani 1 1 d .
H41A H 0.4488 0.7982 0.5215 0.143 Uiso 1 1 calc R
H41B H 0.4389 0.7574 0.5879 0.143 Uiso 1 1 calc R
H41C H 0.3426 0.7834 0.5596 0.143 Uiso 1 1 calc R
C42 C -0.0043(7) 0.2043(7) 0.5251(5) 0.073(2) Uani 1 1 d .
C43 C -0.0438(9) 0.1875(9) 0.5990(6) 0.111(4) Uani 1 1 d .
H43A H -0.1061 0.1316 0.5821 0.166 Uiso 1 1 calc R
H43B H -0.0631 0.2399 0.6324 0.166 Uiso 1 1 calc R
H43C H 0.0131 0.1805 0.6285 0.166 Uiso 1 1 calc R
C44 C -0.0945(8) 0.2228(9) 0.4833(7) 0.110(4) Uani 1 1 d .
H44A H -0.0705 0.2365 0.4385 0.165 Uiso 1 1 calc R
H44B H -0.1107 0.2751 0.5202 0.165 Uiso 1 1 calc R
H44C H -0.1585 0.1682 0.4651 0.165 Uiso 1 1 calc R
C45 C 0.0129(9) 0.1135(7) 0.4699(6) 0.095(3) Uani 1 1 d .
H45A H 0.0330 0.1195 0.4214 0.143 Uiso 1 1 calc R
H45B H -0.0532 0.0618 0.4576 0.143 Uiso 1 1 calc R
H45C H 0.0695 0.1027 0.4963 0.143 Uiso 1 1 calc R
C46 C 0.2804(13) 0.4756(8) 0.7433(5) 0.140(6) Uani 1 1 d .
H46A H 0.2592 0.5306 0.7594 0.210 Uiso 1 1 calc R
H46B H 0.3581 0.4939 0.7527 0.210 Uiso 1 1 calc R
H46C H 0.2503 0.4392 0.7736 0.210 Uiso 1 1 calc R
C47 C 0.0251(11) 0.2620(7) 0.0999(6) 0.109(4) Uani 1 1 d .
H47A H -0.0492 0.2592 0.1058 0.131 Uiso 1 1 calc R
H47B H 0.0709 0.3273 0.1221 0.131 Uiso 1 1 calc R
C48 C 0.0325(14) 0.2214(9) 0.0200(6) 0.138(5) Uani 1 1 d .
H48A H 0.0979 0.2584 0.0081 0.165 Uiso 1 1 calc R
H48B H -0.0296 0.2182 -0.0130 0.165 Uiso 1 1 calc R
C49 C 0.0352(12) 0.1274(8) 0.0042(6) 0.118(4) Uani 1 1 d .
H49A H 0.0900 0.1146 -0.0286 0.142 Uiso 1 1 calc R
H49B H -0.0347 0.0807 -0.0233 0.142 Uiso 1 1 calc R
C50 C 0.0617(8) 0.1255(6) 0.0826(5) 0.077(2) Uani 1 1 d .
H50A H 0.0089 0.0727 0.0884 0.093 Uiso 1 1 calc R
H50B H 0.1331 0.1200 0.0886 0.093 Uiso 1 1 calc R
C51 C -0.0160(7) 0.4031(6) 0.3960(5) 0.077(2) Uani 1 1 d .
H51A H 0.0401 0.4558 0.3929 0.092 Uiso 1 1 calc R
H51B H 0.0102 0.3882 0.4385 0.092 Uiso 1 1 calc R
C52 C -0.1176(8) 0.4263(7) 0.4119(7) 0.102(4) Uani 1 1 d .
H52A H -0.1078 0.4896 0.4164 0.122 Uiso 1 1 calc R
H52B H -0.1389 0.4204 0.4607 0.122 Uiso 1 1 calc R
C53 C -0.2009(9) 0.3555(10) 0.3404(7) 0.143(6) Uani 1 1 d .
H53A H -0.2495 0.3074 0.3544 0.171 Uiso 1 1 calc R
H53B H -0.2436 0.3858 0.3217 0.171 Uiso 1 1 calc R
C54 C -0.1439(7) 0.3152(7) 0.2800(6) 0.091(3) Uani 1 1 d .
H54A H -0.1305 0.3488 0.2449 0.109 Uiso 1 1 calc R
H54B H -0.1857 0.2501 0.2483 0.109 Uiso 1 1 calc R
C55 C 0.448(3) 0.018(2) 0.310(2) 0.125(15) Uiso 0.50 1 d PD
C55' C 0.4208(18) 0.0044(13) 0.3083(11) 0.053(5) Uiso 0.50 1 d PD
C56 C 0.424(2) -0.0852(18) 0.2946(15) 0.100(8) Uiso 0.50 1 d PD
C56' C 0.375(2) -0.1011(15) 0.2862(15) 0.109(9) Uiso 0.50 1 d PD
C57 C 0.399(3) -0.0949(19) 0.3727(14) 0.110(10) Uiso 0.50 1 d PD
C57' C 0.353(3) -0.1059(19) 0.3638(16) 0.140(14) Uiso 0.50 1 d PD
C58 C 0.340(2) -0.0212(16) 0.4076(15) 0.099(8) Uiso 0.50 1 d PD
C58' C 0.385(2) -0.0062(16) 0.4311(13) 0.099(8) Uiso 0.50 1 d PD
C59 C 0.288(3) 0.111(2) 0.6003(19) 0.149(13) Uiso 0.50 1 d PD
C59' C 0.256(3) 0.120(2) 0.578(2) 0.161(15) Uiso 0.50 1 d PD
C60 C 0.344(3) 0.171(2) 0.683(2) 0.166(13) Uiso 0.50 1 d PD
C60' C 0.267(3) 0.159(2) 0.6635(19) 0.167(13) Uiso 0.50 1 d PD
C61 C 0.421(3) 0.267(2) 0.6941(19) 0.149(10) Uiso 0.50 1 d PD
C61' C 0.368(2) 0.238(2) 0.6987(16) 0.116(7) Uiso 0.50 1 d PD
C62 C 0.409(3) 0.265(2) 0.6100(17) 0.149(10) Uiso 0.50 1 d PD
C62' C 0.415(3) 0.259(2) 0.6284(15) 0.116(7) Uiso 0.50 1 d PD
C63 C 1.062(4) 0.515(3) 0.978(3) 0.236(8) Uiso 0.50 1 d PD
C64 C 1.012(4) 0.561(4) 1.037(3) 0.236(8) Uiso 0.50 1 d PD
C65 C 0.930(4) 0.518(3) 1.071(3) 0.236(8) Uiso 0.50 1 d PD
C66 C 0.883(4) 0.422(3) 1.023(3) 0.236(8) Uiso 0.50 1 d PD
C67 C 0.902(4) 0.376(3) 0.948(3) 0.236(8) Uiso 0.50 1 d PD
C68 C 0.996(4) 0.425(3) 0.928(3) 0.236(8) Uiso 0.50 1 d PD
C69 C 1.172(4) 0.573(3) 0.965(3) 0.236(8) Uiso 0.50 1 d PD
O9 O 0.467(3) 0.531(3) 1.0638(18) 0.248(14) Uiso 0.50 1 d PD
C70 C 0.450(4) 0.617(3) 1.063(3) 0.228(11) Uiso 0.50 1 d PD
C71 C 0.477(4) 0.608(3) 0.984(3) 0.228(11) Uiso 0.50 1 d PD
C72 C 0.520(5) 0.528(4) 0.952(3) 0.228(11) Uiso 0.50 1 d PD
C73 C 0.518(5) 0.472(3) 1.002(3) 0.228(11) Uiso 0.50 1 d PD
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'
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
O4 Sm1 O3 92.51(17) . .
O4 Sm1 O1 97.03(17) . .
O3 Sm1 O1 167.26(17) . .
O4 Sm1 O2 88.08(17) . .
O3 Sm1 O2 94.33(18) . .
O1 Sm1 O2 94.40(17) . .
O4 Sm1 O5 177.31(17) . .
O3 Sm1 O5 90.11(18) . .
O1 Sm1 O5 80.28(18) . .
O2 Sm1 O5 92.32(18) . .
O4 Sm1 O6 87.92(18) . .
O3 Sm1 O6 80.28(18) . .
O1 Sm1 O6 91.62(17) . .
O2 Sm1 O6 173.14(17) . .
O5 Sm1 O6 91.94(19) . .
O4 Sm1 K1 45.48(12) . .
O3 Sm1 K1 96.43(13) . .
O1 Sm1 K1 96.28(12) . .
O2 Sm1 K1 42.64(12) . .
O5 Sm1 K1 134.75(14) . .
O6 Sm1 K1 133.31(13) . .
O8' K1 O7' 82.2(6) . .
O8' K1 O7 89.2(6) . .
O7' K1 O7 7.2(6) . .
O8' K1 O2 171.9(5) . .
O7' K1 O2 104.5(4) . .
O7 K1 O2 97.4(4) . .
O8' K1 O8 9.6(6) . .
O7' K1 O8 72.6(5) . .
O7 K1 O8 79.6(6) . .
O2 K1 O8 174.3(4) . .
O8' K1 O4 105.6(5) . .
O7' K1 O4 153.1(4) . .
O7 K1 O4 148.6(5) . .
O2 K1 O4 66.43(13) . .
O8 K1 O4 113.9(4) . .
O8' K1 C30 82.9(5) . .
O7' K1 C30 159.3(4) . .
O7 K1 C30 161.9(4) . .
O2 K1 C30 89.49(16) . .
O8 K1 C30 92.0(4) . .
O4 K1 C30 25.52(15) . .
O8' K1 C35 80.4(5) . .
O7' K1 C35 159.6(4) . .
O7 K1 C35 166.3(5) . .
O2 K1 C35 93.78(16) . .
O8 K1 C35 89.9(4) . .
O4 K1 C35 44.46(15) . .
C30 K1 C35 25.06(18) . .
O8' K1 C7 162.6(5) . .
O7' K1 C7 81.6(4) . .
O7 K1 C7 74.4(4) . .
O2 K1 C7 22.94(15) . .
O8 K1 C7 153.4(4) . .
O4 K1 C7 86.44(16) . .
C30 K1 C7 111.01(18) . .
C35 K1 C7 116.63(18) . .
O8' K1 C36 99.7(5) . .
O7' K1 C36 151.7(4) . .
O7 K1 C36 151.9(4) . .
O2 K1 C36 76.68(16) . .
O8 K1 C36 108.3(4) . .
O4 K1 C36 53.75(16) . .
C30 K1 C36 46.07(18) . .
C35 K1 C36 26.20(17) . .
C7 K1 C36 97.58(19) . .
O8' K1 C13 124.9(5) . .
O7' K1 C13 76.6(4) . .
O7 K1 C13 70.8(5) . .
O2 K1 C13 53.93(16) . .
O8 K1 C13 120.3(4) . .
O4 K1 C13 78.03(16) . .
C30 K1 C13 100.53(19) . .
C35 K1 C13 122.48(18) . .
C7 K1 C13 44.37(17) . .
C36 K1 C13 122.17(18) . .
O8' K1 Sm1 138.6(5) . .
O7' K1 Sm1 132.5(4) . .
O7 K1 Sm1 125.4(4) . .
O2 K1 Sm1 33.35(9) . .
O8 K1 Sm1 146.4(4) . .
O4 K1 Sm1 33.11(9) . .
C30 K1 Sm1 57.15(13) . .
C35 K1 Sm1 67.84(12) . .
C7 K1 Sm1 53.87(12) . .
C36 K1 Sm1 61.57(13) . .
C13 K1 Sm1 60.62(13) . .
C1 O1 Sm1 158.5(4) . .
C7 O2 Sm1 137.0(4) . .
C7 O2 K1 103.8(4) . .
Sm1 O2 K1 104.00(17) . .
C24 O3 Sm1 151.5(5) . .
C30 O4 Sm1 154.0(5) . .
C30 O4 K1 86.6(4) . .
Sm1 O4 K1 101.40(16) . .
C47 O5 C50 107.5(6) . .
C47 O5 Sm1 133.5(5) . .
C50 O5 Sm1 118.7(5) . .
C54 O6 C51 107.5(6) . .
C54 O6 Sm1 136.0(5) . .
C51 O6 Sm1 116.2(4) . .
C55 O7 C58 116(2) . .
C55 O7 K1 131.3(15) . .
C58 O7 K1 111.7(13) . .
C58' O7' C55' 107.4(16) . .
C58' O7' K1 126.8(13) . .
C55' O7' K1 125.8(11) . .
C62 O8 C59 115(2) . .
C62 O8 K1 102.6(16) . .
C59 O8 K1 135.0(17) . .
C62' O8' C59' 116(2) . .
C62' O8' K1 130.3(17) . .
C59' O8' K1 113.4(18) . .
O1 C1 C6 119.4(6) . .
O1 C1 C2 122.9(7) . .
C6 C1 C2 117.7(7) . .
C3 C2 C1 118.6(7) . .
C3 C2 C14 120.3(7) . .
C1 C2 C14 121.1(7) . .
C2 C3 C4 123.4(8) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 117.9(8) . .
C5 C4 C18 121.7(9) . .
C3 C4 C18 120.4(9) . .
C4 C5 C6 120.8(8) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 121.6(7) . .
C5 C6 C13 118.5(7) . .
C1 C6 C13 119.8(6) . .
O2 C7 C12 119.6(6) . .
O2 C7 C8 121.5(7) . .
C12 C7 C8 118.9(7) . .
O2 C7 K1 53.2(3) . .
C12 C7 K1 91.5(4) . .
C8 C7 K1 122.8(5) . .
C9 C8 C7 118.6(7) . .
C9 C8 C19 119.8(7) . .
C7 C8 C19 121.6(6) . .
C10 C9 C8 123.3(7) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C9 C10 C11 117.9(7) . .
C9 C10 C23 121.6(7) . .
C11 C10 C23 120.4(8) . .
C12 C11 C10 121.3(8) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C7 119.9(7) . .
C11 C12 C13 118.8(7) . .
C7 C12 C13 121.2(6) . .
C6 C13 C12 115.7(6) . .
C6 C13 K1 149.5(5) . .
C12 C13 K1 86.7(4) . .
C6 C13 H13A 108.3 . .
C12 C13 H13A 108.3 . .
K1 C13 H13A 81.3 . .
C6 C13 H13B 108.3 . .
C12 C13 H13B 108.3 . .
K1 C13 H13B 42.0 . .
H13A C13 H13B 107.4 . .
C16 C14 C15 107.0(7) . .
C16 C14 C2 110.0(6) . .
C15 C14 C2 112.9(7) . .
C16 C14 C17 110.9(8) . .
C15 C14 C17 107.3(7) . .
C2 C14 C17 108.8(7) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C4 C18 H18A 109.5 . .
C4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C22 C19 C21 111.1(8) . .
C22 C19 C20 107.0(8) . .
C21 C19 C20 105.7(7) . .
C22 C19 C8 110.0(7) . .
C21 C19 C8 110.2(7) . .
C20 C19 C8 112.7(7) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C10 C23 H23A 109.5 . .
C10 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C10 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 C24 C29 119.7(6) . .
O3 C24 C25 122.1(7) . .
C29 C24 C25 118.2(6) . .
C26 C25 C24 117.6(7) . .
C26 C25 C37 120.9(7) . .
C24 C25 C37 121.4(6) . .
C27 C26 C25 124.9(7) . .
C27 C26 H26 117.6 . .
C25 C26 H26 117.6 . .
C26 C27 C28 117.1(7) . .
C26 C27 C41 121.9(8) . .
C28 C27 C41 121.1(8) . .
C27 C28 C29 121.4(7) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C28 C29 C24 120.6(7) . .
C28 C29 C36 117.7(7) . .
C24 C29 C36 121.7(6) . .
O4 C30 C35 119.5(6) . .
O4 C30 C31 121.0(7) . .
C35 C30 C31 119.4(6) . .
O4 C30 K1 67.9(3) . .
C35 C30 K1 85.0(4) . .
C31 C30 K1 113.9(5) . .
C32 C31 C30 117.9(8) . .
C32 C31 C42 121.1(7) . .
C30 C31 C42 121.0(7) . .
C33 C32 C31 123.7(8) . .
C33 C32 H32 118.1 . .
C31 C32 H32 118.1 . .
C32 C33 C34 118.1(8) . .
C32 C33 C46 121.3(9) . .
C34 C33 C46 120.6(10) . .
C33 C34 C35 121.7(8) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C34 C35 C30 119.1(7) . .
C34 C35 C36 119.0(7) . .
C30 C35 C36 121.9(6) . .
C34 C35 K1 122.7(5) . .
C30 C35 K1 69.9(4) . .
C36 C35 K1 80.0(4) . .
C35 C36 C29 116.7(5) . .
C35 C36 K1 73.9(4) . .
C29 C36 K1 154.2(5) . .
C35 C36 H36A 108.1 . .
C29 C36 H36A 108.1 . .
K1 C36 H36A 46.9 . .
C35 C36 H36B 108.1 . .
C29 C36 H36B 108.1 . .
K1 C36 H36B 88.9 . .
H36A C36 H36B 107.3 . .
C25 C37 C40 109.4(7) . .
C25 C37 C38 112.7(7) . .
C40 C37 C38 106.6(8) . .
C25 C37 C39 109.7(7) . .
C40 C37 C39 111.9(7) . .
C38 C37 C39 106.5(8) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C27 C41 H41A 109.5 . .
C27 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C27 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C31 C42 C45 111.1(7) . .
C31 C42 C44 110.3(8) . .
C45 C42 C44 110.0(9) . .
C31 C42 C43 110.8(8) . .
C45 C42 C43 106.7(8) . .
C44 C42 C43 107.8(8) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C33 C46 H46A 109.5 . .
C33 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C33 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 O5 108.9(9) . .
C48 C47 H47A 109.9 . .
O5 C47 H47A 109.9 . .
C48 C47 H47B 109.9 . .
O5 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
C47 C48 C49 107.5(9) . .
C47 C48 H48A 110.2 . .
C49 C48 H48A 110.2 . .
C47 C48 H48B 110.2 . .
C49 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C48 C49 C50 106.1(8) . .
C48 C49 H49A 110.5 . .
C50 C49 H49A 110.5 . .
C48 C49 H49B 110.5 . .
C50 C49 H49B 110.5 . .
H49A C49 H49B 108.7 . .
O5 C50 C49 106.6(7) . .
O5 C50 H50A 110.4 . .
C49 C50 H50A 110.4 . .
O5 C50 H50B 110.4 . .
C49 C50 H50B 110.4 . .
H50A C50 H50B 108.6 . .
O6 C51 C52 106.8(7) . .
O6 C51 H51A 110.4 . .
C52 C51 H51A 110.4 . .
O6 C51 H51B 110.4 . .
C52 C51 H51B 110.4 . .
H51A C51 H51B 108.6 . .
C51 C52 C53 104.2(7) . .
C51 C52 H52A 110.9 . .
C53 C52 H52A 110.9 . .
C51 C52 H52B 110.9 . .
C53 C52 H52B 110.9 . .
H52A C52 H52B 108.9 . .
C54 C53 C52 107.4(9) . .
C54 C53 H53A 110.2 . .
C52 C53 H53A 110.2 . .
C54 C53 H53B 110.2 . .
C52 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
C53 C54 O6 106.5(8) . .
C53 C54 H54A 110.4 . .
O6 C54 H54A 110.4 . .
C53 C54 H54B 110.4 . .
O6 C54 H54B 110.4 . .
H54A C54 H54B 108.6 . .
O7 C55 C56 99(2) . .
O7' C55' C56' 104.6(17) . .
C55 C56 C57 106(2) . .
C57' C56' C55' 102(2) . .
C56 C57 C58 102.2(18) . .
C56' C57' C58' 111(2) . .
O7 C58 C57 102.7(17) . .
O7' C58' C57' 98.6(19) . .
C60 C59 O8 99(2) . .
C60' C59' O8' 101(3) . .
C59 C60 C61 116(3) . .
C59' C60' C61' 111(3) . .
C60 C61 C62 102(2) . .
C60' C61' C62' 106(2) . .
O8 C62 C61 106(2) . .
O8' C62' C61' 101(2) . .
C65 C63 C66 92(6) 2_767 2_767
C65 C63 C64 80(4) 2_767 2_767
C66 C63 C64 167(8) 2_767 2_767
C65 C63 C64 157(9) 2_767 .
C66 C63 C64 94(4) 2_767 .
C64 C63 C64 90(6) 2_767 .
C65 C63 C68 53(3) 2_767 .
C66 C63 C68 143(6) 2_767 .
C64 C63 C68 27(3) 2_767 .
C64 C63 C68 113(4) . .
C65 C63 C69 75(5) 2_767 .
C66 C63 C69 28(4) 2_767 .
C64 C63 C69 152(6) 2_767 .
C64 C63 C69 117.3(19) . .
C68 C63 C69 128(4) . .
C65 C63 C67 145(5) 2_767 2_767
C66 C63 C67 53(3) 2_767 2_767
C64 C63 C67 134(6) 2_767 2_767
C64 C63 C67 45(2) . 2_767
C68 C63 C67 158(4) . 2_767
C69 C63 C67 73(3) . 2_767
C65 C63 C63 124(5) 2_767 2_767
C66 C63 C63 135(6) 2_767 2_767
C64 C63 C63 48(3) 2_767 2_767
C64 C63 C63 43(3) . 2_767
C68 C63 C63 72(3) . 2_767
C69 C63 C63 160(4) . 2_767
C67 C63 C63 87(3) 2_767 2_767
C65 C63 C68 165(8) 2_767 2_767
C66 C63 C68 96(4) 2_767 2_767
C64 C63 C68 90(5) 2_767 2_767
C64 C63 C68 9(5) . 2_767
C68 C63 C68 115(3) . 2_767
C69 C63 C68 117(3) . 2_767
C67 C63 C68 44.3(18) 2_767 2_767
C63 C63 C68 42.9(18) 2_767 2_767
C68 C64 C67 93(7) 2_767 2_767
C68 C64 C63 89(6) 2_767 2_767
C67 C64 C63 166(8) 2_767 2_767
C68 C64 C63 150(10) 2_767 .
C67 C64 C63 82(3) 2_767 .
C63 C64 C63 90(6) 2_767 .
C68 C64 C65 51(5) 2_767 .
C67 C64 C65 144(5) 2_767 .
C63 C64 C65 38(3) 2_767 .
C63 C64 C65 125(5) . .
C68 C64 C66 141(8) 2_767 2_767
C67 C64 C66 50(2) 2_767 2_767
C63 C64 C66 125(6) 2_767 2_767
C63 C64 C66 36(2) . 2_767
C65 C64 C66 161(5) . 2_767
C68 C64 C64 129(10) 2_767 2_767
C67 C64 C64 123(5) 2_767 2_767
C63 C64 C64 47(4) 2_767 2_767
C63 C64 C64 42(3) . 2_767
C65 C64 C64 84(4) . 2_767
C66 C64 C64 78(3) 2_767 2_767
C63 C65 C68 88(5) 2_767 2_767
C63 C65 C64 62(4) 2_767 .
C68 C65 C64 26(4) 2_767 .
C63 C65 C66 49(4) 2_767 .
C68 C65 C66 135(5) 2_767 .
C64 C65 C66 111(4) . .
C63 C65 C69 72(4) 2_767 2_767
C68 C65 C69 159(6) 2_767 2_767
C64 C65 C69 133(5) . 2_767
C66 C65 C69 30(3) . 2_767
C69 C66 C63 113(8) 2_767 2_767
C69 C66 C67 127(9) 2_767 .
C63 C66 C67 89(4) 2_767 .
C69 C66 C65 87(6) 2_767 .
C63 C66 C65 39(4) 2_767 .
C67 C66 C65 127(4) . .
C69 C66 C64 150(9) 2_767 2_767
C63 C66 C64 50(3) 2_767 2_767
C67 C66 C64 43(3) . 2_767
C65 C66 C64 87(3) . 2_767
C64 C67 C66 88(4) 2_767 .
C64 C67 C68 27(4) 2_767 .
C66 C67 C68 114(4) . .
C64 C67 C63 53(2) 2_767 2_767
C66 C67 C63 38(3) . 2_767
C68 C67 C63 77(3) . 2_767
C64 C67 C69 102(3) 2_767 2_767
C66 C67 C69 19(3) . 2_767
C68 C67 C69 126(4) . 2_767
C63 C67 C69 49.7(18) 2_767 2_767
C64 C68 C65 102(7) 2_767 2_767
C64 C68 C63 64(6) 2_767 .
C65 C68 C63 39(3) 2_767 .
C64 C68 C67 60(5) 2_767 .
C65 C68 C67 162(5) 2_767 .
C63 C68 C67 123(4) . .
C64 C68 C63 21(10) 2_767 2_767
C65 C68 C63 103(4) 2_767 2_767
C63 C68 C63 65(3) . 2_767
C67 C68 C63 59(2) . 2_767
C66 C69 C63 39(5) 2_767 .
C66 C69 C65 63(5) 2_767 2_767
C63 C69 C65 33(3) . 2_767
C66 C69 C67 34(5) 2_767 2_767
C63 C69 C67 57.4(19) . 2_767
C65 C69 C67 89(3) 2_767 2_767
C72 O9 C73 87(4) 2_667 2_667
C72 O9 C70 163(4) 2_667 .
C73 O9 C70 77(3) 2_667 .
C72 O9 C73 39(4) 2_667 .
C73 O9 C73 50(4) 2_667 .
C70 O9 C73 125(2) . .
C71 C70 O9 97.6(16) . .
C71 C70 C73 53(2) . 2_667
O9 C70 C73 45(2) . 2_667
C73 C71 C70 71(2) 2_667 .
C73 C71 C72 39(3) 2_667 .
C70 C71 C72 109(3) . .
O9 C72 C73 102(6) 2_667 2_667
O9 C72 C71 166(6) 2_667 .
C73 C72 C71 66(3) 2_667 .
O9 C72 C73 54(4) 2_667 .
C73 C72 C73 52(5) 2_667 .
C71 C72 C73 116(3) . .
C72 C73 C73 88(4) 2_667 2_667
C72 C73 O9 159(9) 2_667 2_667
C73 C73 O9 78(4) 2_667 2_667
C72 C73 C71 75(4) 2_667 2_667
C73 C73 C71 158(8) 2_667 2_667
O9 C73 C71 114(4) 2_667 2_667
C72 C73 C72 128(5) 2_667 .
C73 C73 C72 41(3) 2_667 .
O9 C73 C72 40(2) 2_667 .
C71 C73 C72 154(3) 2_667 .
C72 C73 O9 39(3) 2_667 .
C73 C73 O9 52(3) 2_667 .
O9 C73 O9 130(4) 2_667 .
C71 C73 O9 113(3) 2_667 .
C72 C73 O9 91(3) . .
C72 C73 C70 129(6) 2_667 2_667
C73 C73 C70 135(6) 2_667 2_667
O9 C73 C70 59(2) 2_667 2_667
C71 C73 C70 55.7(19) 2_667 2_667
C72 C73 C70 98(3) . 2_667
O9 C73 C70 165(4) . 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O4 2.209(5) .
Sm1 O3 2.238(5) .
Sm1 O1 2.240(5) .
Sm1 O2 2.246(5) .
Sm1 O5 2.508(5) .
Sm1 O6 2.525(5) .
Sm1 K1 3.9646(18) .
K1 O8' 2.67(2) .
K1 O7' 2.682(16) .
K1 O7 2.728(19) .
K1 O2 2.768(5) .
K1 O8 2.773(17) .
K1 O4 2.884(5) .
K1 C30 3.107(7) .
K1 C35 3.296(7) .
K1 C7 3.355(7) .
K1 C36 3.379(7) .
K1 C13 3.423(8) .
O1 C1 1.332(8) .
O2 C7 1.347(8) .
O3 C24 1.324(8) .
O4 C30 1.341(8) .
O5 C47 1.436(11) .
O5 C50 1.439(9) .
O6 C54 1.436(10) .
O6 C51 1.456(9) .
O7 C55 1.440(18) .
O7 C58 1.449(17) .
O7' C58' 1.445(16) .
O7' C55' 1.479(15) .
O8 C62 1.445(19) .
O8 C59 1.488(18) .
O8' C62' 1.403(18) .
O8' C59' 1.450(18) .
C1 C6 1.398(10) .
C1 C2 1.421(10) .
C2 C3 1.372(11) .
C2 C14 1.542(11) .
C3 C4 1.387(12) .
C3 H3 0.9300 .
C4 C5 1.374(12) .
C4 C18 1.548(12) .
C5 C6 1.382(10) .
C5 H5 0.9300 .
C6 C13 1.521(10) .
C7 C12 1.401(10) .
C7 C8 1.415(10) .
C8 C9 1.383(10) .
C8 C19 1.538(11) .
C9 C10 1.366(11) .
C9 H9 0.9300 .
C10 C11 1.394(11) .
C10 C23 1.532(11) .
C11 C12 1.388(10) .
C11 H11 0.9300 .
C12 C13 1.537(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C16 1.513(11) .
C14 C15 1.527(11) .
C14 C17 1.548(11) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C22 1.532(12) .
C19 C21 1.535(12) .
C19 C20 1.538(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C29 1.399(10) .
C24 C25 1.434(10) .
C25 C26 1.376(10) .
C25 C37 1.515(11) .
C26 C27 1.372(11) .
C26 H26 0.9300 .
C27 C28 1.381(11) .
C27 C41 1.519(11) .
C28 C29 1.398(10) .
C28 H28 0.9300 .
C29 C36 1.526(10) .
C30 C35 1.401(10) .
C30 C31 1.424(10) .
C31 C32 1.368(11) .
C31 C42 1.538(12) .
C32 C33 1.364(13) .
C32 H32 0.9300 .
C33 C34 1.381(12) .
C33 C46 1.538(12) .
C34 C35 1.387(10) .
C34 H34 0.9300 .
C35 C36 1.515(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C40 1.520(12) .
C37 C38 1.536(11) .
C37 C39 1.537(12) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C45 1.539(12) .
C42 C44 1.541(13) .
C42 C43 1.544(12) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.382(13) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.460(14) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.471(12) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.494(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.508(14) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.421(13) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.519(18) .
C55' C56' 1.527(17) .
C56 C57 1.522(17) .
C56' C57' 1.479(18) .
C57 C58 1.569(18) .
C57' C58' 1.554(18) .
C59 C60 1.478(19) .
C59' C60' 1.433(19) .
C60 C61 1.509(19) .
C60' C61' 1.465(19) .
C61 C62 1.521(19) .
C61' C62' 1.541(18) .
C63 C65 0.88(6) 2_767
C63 C66 1.06(6) 2_767
C63 C64 1.26(6) 2_767
C63 C64 1.379(19) .
C63 C68 1.39(2) .
C63 C69 1.547(19) .
C63 C67 1.71(6) 2_767
C63 C63 1.86(10) 2_767
C63 C68 1.95(7) 2_767
C64 C68 0.63(7) 2_767
C64 C67 1.22(6) 2_767
C64 C63 1.26(6) 2_767
C64 C65 1.40(2) .
C64 C66 1.79(6) 2_767
C64 C64 1.87(11) 2_767
C65 C63 0.88(6) 2_767
C65 C68 1.12(5) 2_767
C65 C66 1.40(2) .
C65 C69 1.57(7) 2_767
C66 C69 0.78(6) 2_767
C66 C63 1.06(6) 2_767
C66 C67 1.367(19) .
C66 C64 1.79(6) 2_767
C67 C64 1.22(6) 2_767
C67 C68 1.40(2) .
C67 C63 1.71(6) 2_767
C67 C69 1.94(6) 2_767
C68 C64 0.63(7) 2_767
C68 C65 1.12(5) 2_767
C68 C63 1.95(7) 2_767
C69 C66 0.78(6) 2_767
C69 C65 1.57(7) 2_767
C69 C67 1.94(6) 2_767
O9 C72 0.96(5) 2_667
O9 C73 1.21(6) 2_667
O9 C70 1.475(19) .
O9 C73 1.509(19) .
C70 C71 1.466(19) .
C70 C73 1.68(5) 2_667
C71 C73 1.42(6) 2_667
C71 C72 1.50(2) .
C72 O9 0.96(5) 2_667
C72 C73 0.98(7) 2_667
C72 C73 1.50(2) .
C73 C72 0.98(7) 2_667
C73 C73 1.18(8) 2_667
C73 O9 1.21(6) 2_667
C73 C71 1.42(6) 2_667
C73 C70 1.68(5) 2_667
