#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006508.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_7006508
loop_
_publ_author_name
'Deacon, Glen B.'
'Fallon, Gary D.'
'Forsyth, Craig M.'
'Harris, Stuart C.'
'Junk, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Manipulation of reaction pathways in redox transmetallation-ligand
 exchange syntheses of lanthanoid(II)/(III) aryloxide complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              802
_journal_page_last               812
_journal_paper_doi               10.1039/b511609k
_journal_year                    2006
_chemical_formula_moiety         'C49 H79 O8 Sm1'
_chemical_formula_sum            'C49 H79 O8 Sm'
_chemical_formula_weight         946.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             05-09-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 116.88(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   17.111(5)
_cell_length_b                   18.392(3)
_cell_length_c                   17.722(8)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      12.3
_cell_volume                     4975(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    .158
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12523
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  .82
_exptl_absorpt_correction_T_min  .7
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Xray absorb
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.163
_refine_diff_density_min         -.978
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     473
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          .127
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_ref         .069
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         15.216
_reflns_Friedel_coverage         0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -21
_reflns_number_gt                4483
_reflns_number_total             8740
_reflns_threshold_expression     'I > 3.00 sig(I )'
_cod_data_source_file            b511609k.txt
_cod_data_source_block           sch372
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C49 H79 O8 Sm1'
_cod_database_code               7006508
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm .74909(3) .63984(3) .27961(3) .0358(2) Uani ? ? 1.00000 ? ?
O11 .8156(4) .5337(4) .3106(4) .045(4) Uani ? ? 1.00000 ? ?
C11 .8402(6) .4708(5) .2884(6) .041(5) Uani ? ? 1.00000 ? ?
C12 .9166(6) .4668(5) .2768(6) .040(5) Uani ? ? 1.00000 ? ?
C121 .9889(7) .5263(6) .3113(8) .061(7) Uani ? ? 1.00000 ? ?
C122 .9570(7) .5966(7) .2610(8) .062(7) Uani ? ? 1.00000 ? ?
C123 1.0169(7) .5383(6) .4050(8) .063(6) Uani ? ? 1.00000 ? ?
C124 1.0716(8) .5035(7) .3041(10) .092(9) Uani ? ? 1.00000 ? ?
C13 .9294(7) .4078(6) .2361(7) .053(6) Uani ? ? 1.00000 ? ?
C14 .8723(7) .3492(6) .2105(7) .053(6) Uani ? ? 1.00000 ? ?
O14 .8903(6) .2946(5) .1670(6) .088(6) Uani ? ? 1.00000 ? ?
C141 .8354(9) .2362(7) .1397(9) .084(8) Uani ? ? 1.00000 ? ?
C15 .8033(7) .3480(5) .2320(7) .050(6) Uani ? ? 1.00000 ? ?
C16 .7881(6) .4067(5) .2738(6) .042(5) Uani ? ? 1.00000 ? ?
C161 .7194(7) .3972(6) .3050(7) .049(6) Uani ? ? 1.00000 ? ?
C162 .7616(8) .4137(7) .3998(8) .067(7) Uani ? ? 1.00000 ? ?
C163 .6394(7) .4459(7) .2560(8) .068(7) Uani ? ? 1.00000 ? ?
C164 .6845(8) .3190(7) .2948(10) .087(9) Uani ? ? 1.00000 ? ?
O21 .7873(4) .7361(3) .3599(4) .041(3) Uani ? ? 1.00000 ? ?
C21 .8133(6) .7987(5) .4057(6) .040(5) Uani ? ? 1.00000 ? ?
C22 .7549(6) .8592(6) .3826(6) .042(5) Uani ? ? 1.00000 ? ?
C221 .6613(7) .8593(6) .3099(7) .053(5) Uani ? ? 1.00000 ? ?
C222 .6646(8) .8494(7) .2267(8) .071(7) Uani ? ? 1.00000 ? ?
C223 .6081(7) .7996(6) .3237(7) .061(7) Uani ? ? 1.00000 ? ?
C224 .6122(8) .9309(7) .3034(9) .079(8) Uani ? ? 1.00000 ? ?
C23 .7864(8) .9250(6) .4270(7) .054(6) Uani ? ? 1.00000 ? ?
C24 .8693(8) .9297(6) .4943(8) .057(7) Uani ? ? 1.00000 ? ?
O24 .9031(7) .9922(5) .5431(6) .096(6) Uani ? ? 1.00000 ? ?
C241 .8824(15) 1.0571(9) .5108(12) .141(14) Uani ? ? 1.00000 ? ?
C25 .9217(7) .8702(6) .5194(7) .050(6) Uani ? ? 1.00000 ? ?
C26 .8958(7) .8039(5) .4774(6) .040(5) Uani ? ? 1.00000 ? ?
C261 .9627(7) .7415(6) .5091(6) .049(6) Uani ? ? 1.00000 ? ?
C262 .9241(8) .6713(6) .5235(8) .070(7) Uani ? ? 1.00000 ? ?
C263 .9969(8) .7269(7) .4447(8) .068(7) Uani ? ? 1.00000 ? ?
C264 1.0430(9) .7578(8) .5938(8) .093(8) Uani ? ? 1.00000 ? ?
O31 .6156(4) .6287(3) .2554(4) .045(3) Uani ? ? 1.00000 ? ?
C31 .5330(8) .6276(12) .2504(11) .063(3) Uiso ? ? .50000 ? ?
C32 .5190(8) .6152(11) .3212(9) .063(3) Uiso ? ? .50000 ? ?
C33 .4334(9) .6125(11) .3123(8) .063(3) Uiso ? ? .50000 ? ?
C34 .3620(7) .6223(8) .2325(8) .063(3) Uiso ? ? .50000 ? ?
O34 .2814(8) .6197(14) .2241(12) .063(3) Uiso ? ? .50000 ? ?
C35 .3761(9) .6346(11) .1617(8) .063(3) Uiso ? ? .50000 ? ?
C36 .4616(10) .6373(14) .1707(9) .063(3) Uiso ? ? .50000 ? ?
H33 .4235(12) .6038(17) .3601(9) .10600 Uiso ? ? .50000 ? ?
H35 .3278(10) .6410(15) .1074(8) .09300 Uiso ? ? .50000 ? ?
C321 .5971(7) .5983(6) .4131(6) .070(8) Uani ? ? 1.00000 ? ?
C322 .6972(8) .6009(7) .4298(7) .069(7) Uani ? ? 1.00000 ? ?
C323 .6015(11) .6520(9) .4833(9) .100(10) Uani ? ? 1.00000 ? ?
C324 .5940(9) .5198(8) .4487(9) .088(9) Uani ? ? 1.00000 ? ?
C341 .278(2) .5845(18) .3035(18) .095(10) Uiso ? ? .50000 ? ?
C361 .4591(7) .6440(7) .0931(7) .065(6) Uani ? ? 1.00000 ? ?
C362 .5008(8) .5785(8) .0737(8) .080(8) Uani ? ? 1.00000 ? ?
C363 .5062(8) .7148(7) .0935(8) .079(8) Uani ? ? 1.00000 ? ?
C364 .3649(9) .6508(10) .0182(10) .123(11) Uani ? ? 1.00000 ? ?
C31' .5358(7) .6204(11) .2590(9) .048(2) Uiso ? ? .50000 ? ?
C32' .5362(6) .6094(10) .3374(8) .048(2) Uiso ? ? .50000 ? ?
C33' .4574(7) .6107(9) .3433(7) .048(2) Uiso ? ? .50000 ? ?
C34' .3783(6) .6231(8) .2710(7) .048(2) Uiso ? ? .50000 ? ?
O34' .3040(7) .6244(13) .2767(10) .048(2) Uiso ? ? .50000 ? ?
C35' .3778(7) .6343(9) .1927(7) .048(2) Uiso ? ? .50000 ? ?
C36' .4566(8) .6329(12) .1867(8) .048(2) Uiso ? ? .50000 ? ?
H33' .4575(10) .6036(14) .3962(7) .06200 Uiso ? ? .50000 ? ?
H35' .3243(8) .6433(13) .1434(7) .07400 Uiso ? ? .50000 ? ?
C341' .224(2) .598(2) .234(3) .152(16) Uiso ? ? .50000 ? ?
C101 .8594(8) .7886(7) .2294(8) .075(8) Uani ? ? 1.00000 ? ?
O102 .7982(5) .7296(4) .1960(4) .054(4) Uani ? ? 1.00000 ? ?
C103 .7872(8) .7085(7) .1131(7) .063(7) Uani ? ? 1.00000 ? ?
C104 .7119(8) .6585(6) .0734(7) .060(6) Uani ? ? 1.00000 ? ?
O105 .7201(5) .6033(4) .1327(4) .059(4) Uani ? ? 1.00000 ? ?
C106 .7165(8) .5317(6) .0998(7) .062(7) Uani ? ? 1.00000 ? ?
H122a .94010 .59005 .20214 .09200 Uiso ? ? 1.00000 ? ?
H122b .90551 .61495 .26519 .09200 Uiso ? ? 1.00000 ? ?
H122c .99973 .63497 .28136 .09200 Uiso ? ? 1.00000 ? ?
H123a .96981 .55414 .41715 .09500 Uiso ? ? 1.00000 ? ?
H123b 1.04128 .49479 .43935 .09500 Uiso ? ? 1.00000 ? ?
H123c 1.06306 .57533 .43091 .09500 Uiso ? ? 1.00000 ? ?
H124a 1.09536 .45775 .33633 .13000 Uiso ? ? 1.00000 ? ?
H124b 1.05935 .49171 .24673 .13000 Uiso ? ? 1.00000 ? ?
H124c 1.11800 .53736 .32559 .13000 Uiso ? ? 1.00000 ? ?
H13 .97933 .40573 .22355 .06500 Uiso ? ? 1.00000 ? ?
H141a .83401 .21258 .19077 .12600 Uiso ? ? 1.00000 ? ?
H141b .77488 .25150 .10632 .12600 Uiso ? ? 1.00000 ? ?
H141c .85679 .20219 .11297 .12600 Uiso ? ? 1.00000 ? ?
H15 .76371 .30600 .21682 .05800 Uiso ? ? 1.00000 ? ?
H162a .81035 .38157 .43135 .09200 Uiso ? ? 1.00000 ? ?
H162b .78579 .46294 .41151 .09200 Uiso ? ? 1.00000 ? ?
H162c .72102 .40986 .42253 .09200 Uiso ? ? 1.00000 ? ?
H163a .65619 .49686 .25993 .09900 Uiso ? ? 1.00000 ? ?
H163b .61203 .43409 .19625 .09900 Uiso ? ? 1.00000 ? ?
H163c .59482 .44285 .27436 .09900 Uiso ? ? 1.00000 ? ?
H164a .65615 .30798 .23369 .13000 Uiso ? ? 1.00000 ? ?
H164b .72911 .28603 .32207 .13000 Uiso ? ? 1.00000 ? ?
H164c .63981 .31417 .31255 .13000 Uiso ? ? 1.00000 ? ?
H222a .69585 .89117 .21767 .10400 Uiso ? ? 1.00000 ? ?
H222b .69380 .80716 .22442 .10400 Uiso ? ? 1.00000 ? ?
H222c .60686 .85038 .17950 .10400 Uiso ? ? 1.00000 ? ?
H223a .63175 .75207 .32781 .08700 Uiso ? ? 1.00000 ? ?
H223b .60258 .80768 .37591 .08700 Uiso ? ? 1.00000 ? ?
H223c .54718 .79733 .27925 .08700 Uiso ? ? 1.00000 ? ?
H224a .60751 .93889 .35391 .12500 Uiso ? ? 1.00000 ? ?
H224b .64205 .96995 .29324 .12500 Uiso ? ? 1.00000 ? ?
H224c .55275 .93048 .25721 .12500 Uiso ? ? 1.00000 ? ?
H23 .74825 .96870 .40994 .07200 Uiso ? ? 1.00000 ? ?
H241a .89173 1.05936 .46232 .19500 Uiso ? ? 1.00000 ? ?
H241b .82455 1.06679 .49823 .19500 Uiso ? ? 1.00000 ? ?
H241c .92101 1.09083 .55234 .19500 Uiso ? ? 1.00000 ? ?
H25 .97830 .87467 .56830 .06100 Uiso ? ? 1.00000 ? ?
H262a .90010 .67718 .56039 .09700 Uiso ? ? 1.00000 ? ?
H262b .87361 .65649 .46708 .09700 Uiso ? ? 1.00000 ? ?
H262c .96185 .63025 .53841 .09700 Uiso ? ? 1.00000 ? ?
H263a .95021 .71479 .38868 .10000 Uiso ? ? 1.00000 ? ?
H263b 1.02587 .76938 .43612 .10000 Uiso ? ? 1.00000 ? ?
H263c 1.03839 .68765 .46043 .10000 Uiso ? ? 1.00000 ? ?
H264a 1.07436 .80149 .58797 .12800 Uiso ? ? 1.00000 ? ?
H264b 1.02777 .76949 .63798 .12800 Uiso ? ? 1.00000 ? ?
H264c 1.08716 .72059 .61466 .12800 Uiso ? ? 1.00000 ? ?
H322a .73904 .59132 .48725 .09300 Uiso ? ? 1.00000 ? ?
H322b .70834 .64898 .41389 .09300 Uiso ? ? 1.00000 ? ?
H322c .70466 .56527 .39443 .09300 Uiso ? ? 1.00000 ? ?
H323a .60413 .70021 .46650 .13600 Uiso ? ? 1.00000 ? ?
H323b .55122 .64540 .49193 .13600 Uiso ? ? 1.00000 ? ?
H323c .65273 .64130 .53459 .13600 Uiso ? ? 1.00000 ? ?
H324a .53724 .51474 .45028 .12700 Uiso ? ? 1.00000 ? ?
H324b .59534 .48387 .41135 .12700 Uiso ? ? 1.00000 ? ?
H324c .63811 .50968 .50494 .12700 Uiso ? ? 1.00000 ? ?
H341a .32328 .55019 .33410 .11600 Uiso ? ? .50000 ? ?
H341b .22236 .56022 .29083 .11600 Uiso ? ? .50000 ? ?
H341c .28354 .62126 .34668 .11600 Uiso ? ? .50000 ? ?
H341'a .18675 .63883 .20429 .16400 Uiso ? ? .50000 ? ?
H341'b .22472 .56633 .19016 .16400 Uiso ? ? .50000 ? ?
H341'c .20527 .57510 .26745 .16400 Uiso ? ? .50000 ? ?
H362a .56097 .57439 .11605 .10600 Uiso ? ? 1.00000 ? ?
H362b .47056 .53621 .07105 .10600 Uiso ? ? 1.00000 ? ?
H362c .50381 .58401 .01984 .10600 Uiso ? ? 1.00000 ? ?
H363a .47322 .75694 .10095 .11500 Uiso ? ? 1.00000 ? ?
H363b .56373 .71863 .13805 .11500 Uiso ? ? 1.00000 ? ?
H363c .50696 .72336 .04053 .11500 Uiso ? ? 1.00000 ? ?
H364a .33017 .61095 .01517 .15600 Uiso ? ? 1.00000 ? ?
H364b .33814 .69461 .02747 .15600 Uiso ? ? 1.00000 ? ?
H364c .36533 .65764 -.03554 .15600 Uiso ? ? 1.00000 ? ?
H101a .91590 .77440 .23697 .09800 Uiso ? ? 1.00000 ? ?
H101b .83979 .82966 .19498 .09800 Uiso ? ? 1.00000 ? ?
H101c .86741 .80315 .28619 .09800 Uiso ? ? 1.00000 ? ?
H103a .78119 .75028 .07877 .07700 Uiso ? ? 1.00000 ? ?
H103b .83972 .68269 .11849 .07700 Uiso ? ? 1.00000 ? ?
H104a .65820 .68664 .05716 .08800 Uiso ? ? 1.00000 ? ?
H104b .70794 .63952 .02025 .08800 Uiso ? ? 1.00000 ? ?
H106a .66036 .52453 .05028 .09800 Uiso ? ? 1.00000 ? ?
H106b .76096 .52514 .08170 .09800 Uiso ? ? 1.00000 ? ?
H106c .72210 .49287 .13758 .09800 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 196 .002014 .002014 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 32 .007996 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 316 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Sm ? 0 4 -.53302 3.442 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Sm O21 . . . 126.1(2) ?
O11 Sm O31 . . . 110.6(3) ?
O11 Sm O102 . . . 116.2(3) ?
O11 Sm O105 . . . 81.9(3) ?
O21 Sm O31 . . . 100.8(3) ?
O21 Sm O102 . . . 77.1(3) ?
O21 Sm O105 . . . 139.0(3) ?
O31 Sm O102 . . . 122.6(2) ?
O31 Sm O105 . . . 94.3(3) ?
O102 Sm O105 . . . 62.7(2) ?
Sm O11 C11 . . . 152.0(6) ?
O11 C11 C12 . . . 121.2(9) ?
O11 C11 C16 . . . 120.6(10) ?
C12 C11 C16 . . . 118.2(10) ?
C11 C12 C121 . . . 122.0(10) ?
C11 C12 C13 . . . 119.7(9) ?
C121 C12 C13 . . . 118.3(11) ?
C12 C121 C122 . . . 110.9(8) ?
C12 C121 C123 . . . 109.4(11) ?
C12 C121 C124 . . . 112.0(10) ?
C122 C121 C123 . . . 111.6(10) ?
C122 C121 C124 . . . 106.4(12) ?
C123 C121 C124 . . . 106.4(9) ?
C121 C122 H122a . . . 112.5 ?
C121 C122 H122b . . . 110.2 ?
C121 C122 H122c . . . 113.1 ?
H122a C122 H122b . . . 106.8 ?
H122a C122 H122c . . . 107.9 ?
H122b C122 H122c . . . 106.1 ?
C121 C123 H123a . . . 113.8 ?
C121 C123 H123b . . . 113.4 ?
C121 C123 H123c . . . 113.6 ?
H123a C123 H123b . . . 105.7 ?
H123a C123 H123c . . . 105.1 ?
H123b C123 H123c . . . 104.5 ?
C121 C124 H124a . . . 109.6 ?
C121 C124 H124b . . . 112.2 ?
C121 C124 H124c . . . 115.2 ?
H124a C124 H124b . . . 104.6 ?
H124a C124 H124c . . . 106.0 ?
H124b C124 H124c . . . 108.5 ?
C12 C13 C14 . . . 122.0(12) ?
C12 C13 H13 . . . 121.0 ?
C14 C13 H13 . . . 117.0 ?
C13 C14 O14 . . . 116.5(12) ?
C13 C14 C15 . . . 118.7(11) ?
O14 C14 C15 . . . 124.8(10) ?
C14 O14 C141 . . . 118.7(12) ?
O14 C141 H141a . . . 108.1 ?
O14 C141 H141b . . . 111.1 ?
O14 C141 H141c . . . 109.7 ?
H141a C141 H141b . . . 102.6 ?
H141a C141 H141c . . . 109.4 ?
H141b C141 H141c . . . 115.5 ?
C14 C15 C16 . . . 121.1(10) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 118.8 ?
C11 C16 C15 . . . 118.8(11) ?
C11 C16 C161 . . . 123.4(10) ?
C15 C16 C161 . . . 117.7(10) ?
C16 C161 C162 . . . 108.6(9) ?
C16 C161 C163 . . . 111.4(10) ?
C16 C161 C164 . . . 112.9(11) ?
C162 C161 C163 . . . 111.4(11) ?
C162 C161 C164 . . . 106.3(11) ?
C163 C161 C164 . . . 106.3(9) ?
C161 C162 H162a . . . 111.6 ?
C161 C162 H162b . . . 111.1 ?
C161 C162 H162c . . . 112.2 ?
H162a C162 H162b . . . 105.8 ?
H162a C162 H162c . . . 108.4 ?
H162b C162 H162c . . . 107.5 ?
C161 C163 H163a . . . 111.3 ?
C161 C163 H163b . . . 110.9 ?
C161 C163 H163c . . . 114.6 ?
H163a C163 H163b . . . 106.0 ?
H163a C163 H163c . . . 106.6 ?
H163b C163 H163c . . . 107.0 ?
C161 C164 H164a . . . 107.0 ?
C161 C164 H164b . . . 111.6 ?
C161 C164 H164c . . . 112.0 ?
H164a C164 H164b . . . 108.6 ?
H164a C164 H164c . . . 105.9 ?
H164b C164 H164c . . . 111.4 ?
Sm O21 C21 . . . 175.4(8) ?
O21 C21 C22 . . . 119.4(7) ?
O21 C21 C26 . . . 121.1(9) ?
C22 C21 C26 . . . 119.4(9) ?
C21 C22 C221 . . . 124.8(9) ?
C21 C22 C23 . . . 117.9(8) ?
C221 C22 C23 . . . 117.2(9) ?
C22 C221 C222 . . . 109.5(10) ?
C22 C221 C223 . . . 109.8(9) ?
C22 C221 C224 . . . 113.1(9) ?
C222 C221 C223 . . . 111.1(9) ?
C222 C221 C224 . . . 106.9(10) ?
C223 C221 C224 . . . 106.5(11) ?
C221 C222 H222a . . . 109.0 ?
C221 C222 H222b . . . 113.5 ?
C221 C222 H222c . . . 111.7 ?
H222a C222 H222b . . . 107.4 ?
H222a C222 H222c . . . 105.2 ?
H222b C222 H222c . . . 109.6 ?
C221 C223 H223a . . . 114.3 ?
C221 C223 H223b . . . 111.2 ?
C221 C223 H223c . . . 113.4 ?
H223a C223 H223b . . . 106.6 ?
H223a C223 H223c . . . 106.4 ?
H223b C223 H223c . . . 104.1 ?
C221 C224 H224a . . . 109.9 ?
C221 C224 H224b . . . 109.8 ?
C221 C224 H224c . . . 112.6 ?
H224a C224 H224b . . . 110.2 ?
H224a C224 H224c . . . 107.1 ?
H224b C224 H224c . . . 107.1 ?
C22 C23 C24 . . . 121.2(10) ?
C22 C23 H23 . . . 119.5 ?
C24 C23 H23 . . . 119.3 ?
C23 C24 O24 . . . 124.2(11) ?
C23 C24 C25 . . . 120.1(10) ?
O24 C24 C25 . . . 115.7(9) ?
C24 O24 C241 . . . 121.8(11) ?
O24 C241 H241a . . . 108.6 ?
O24 C241 H241b . . . 109 ?
O24 C241 H241c . . . 107.4 ?
H241a C241 H241b . . . 111.9 ?
H241a C241 H241c . . . 109 ?
H241b C241 H241c . . . 110 ?
C24 C25 C26 . . . 121.9(9) ?
C24 C25 H25 . . . 118.1 ?
C26 C25 H25 . . . 120.0 ?
C21 C26 C25 . . . 119.1(9) ?
C21 C26 C261 . . . 123.7(9) ?
C25 C26 C261 . . . 117.1(8) ?
C26 C261 C262 . . . 112.7(10) ?
C26 C261 C263 . . . 109.5(9) ?
C26 C261 C264 . . . 113.6(9) ?
C262 C261 C263 . . . 108.6(10) ?
C262 C261 C264 . . . 105.3(9) ?
C263 C261 C264 . . . 106.8(10) ?
C261 C262 H262a . . . 112.6 ?
C261 C262 H262b . . . 107.4 ?
C261 C262 H262c . . . 115.3 ?
H262a C262 H262b . . . 106.1 ?
H262a C262 H262c . . . 111.2 ?
H262b C262 H262c . . . 103.2 ?
C261 C263 H263a . . . 112.8 ?
C261 C263 H263b . . . 111.8 ?
C261 C263 H263c . . . 113.5 ?
H263a C263 H263b . . . 105.3 ?
H263a C263 H263c . . . 106.2 ?
H263b C263 H263c . . . 106.6 ?
C261 C264 H264a . . . 109.9 ?
C261 C264 H264b . . . 113.0 ?
C261 C264 H264c . . . 115.9 ?
H264a C264 H264b . . . 105.2 ?
H264a C264 H264c . . . 104.2 ?
H264b C264 H264c . . . 107.8 ?
Sm O31 C31 . . . 171.6(9) ?
Sm O31 C31' . . . 167.4(7) ?
O31 C31 C32 . . . 122.2(11) ?
O31 C31 C36 . . . 117.8(17) ?
C32 C31 C36 . . . 120.0(14) ?
C31 C32 C33 . . . 120.0(11) ?
C31 C32 C321 . . . 122.7(11) ?
C33 C32 C321 . . . 117.2(13) ?
C321 C32 C31' . . . 119.2(12) ?
C321 C32 C33' . . . 95.7(12) ?
C32 C33 C34 . . . 120.0(14) ?
C32 C33 H33 . . . 120.3 ?
C34 C33 H33 . . . 119.7 ?
C33 C34 O34 . . . 120.0(16) ?
C33 C34 C35 . . . 120.0(13) ?
O34 C34 C35 . . . 120.0(13) ?
C34 O34 C341 . . . 111.9(16) ?
C34 C35 C36 . . . 119.9(11) ?
C34 C35 H35 . . . 120.3(19) ?
C36 C35 H35 . . . 120(2) ?
C31 C36 C35 . . . 120.1(17) ?
C31 C36 C361 . . . 130.1(17) ?
C35 C36 C361 . . . 109.6(11) ?
C32 C321 C322 . . . 120.9(11) ?
C32 C321 C323 . . . 113.8(11) ?
C32 C321 C324 . . . 114.7(10) ?
C322 C321 C323 . . . 99.9(9) ?
C322 C321 C324 . . . 100.2(9) ?
C322 C321 C32' . . . 118.8(11) ?
C323 C321 C324 . . . 104.9(11) ?
C323 C321 C32' . . . 117.0(12) ?
C324 C321 C32' . . . 113.6(11) ?
C321 C322 H322a . . . 114.5 ?
C321 C322 H322b . . . 107.9 ?
C321 C322 H322c . . . 108.0 ?
H322a C322 H322b . . . 108.9 ?
H322a C322 H322c . . . 108.3 ?
H322b C322 H322c . . . 109.3 ?
C321 C323 H323a . . . 109.5 ?
C321 C323 H323b . . . 109.1 ?
C321 C323 H323c . . . 108.6 ?
H323a C323 H323b . . . 110.5 ?
H323a C323 H323c . . . 109.9 ?
H323b C323 H323c . . . 109.3 ?
C321 C324 H324a . . . 107.9 ?
C321 C324 H324b . . . 110.2 ?
C321 C324 H324c . . . 116.0 ?
H324a C324 H324b . . . 106.8 ?
H324a C324 H324c . . . 105.8 ?
H324b C324 H324c . . . 109.6 ?
O34 C341 H341a . . . 115 ?
O34 C341 H341b . . . 114 ?
O34 C341 H341c . . . 112 ?
H341a C341 H341b . . . 106 ?
H341a C341 H341c . . . 104 ?
H341b C341 H341c . . . 104 ?
C36 C361 C362 . . . 110.8(14) ?
C36 C361 C363 . . . 107.2(13) ?
C36 C361 C364 . . . 114.5(13) ?
C362 C361 C363 . . . 112.1(12) ?
C362 C361 C364 . . . 106.4(11) ?
C362 C361 C36' . . . 110.5(11) ?
C363 C361 C364 . . . 105.9(11) ?
C363 C361 C36' . . . 110.2(11) ?
C364 C361 C36' . . . 111.7(12) ?
C361 C362 H362a . . . 109.4 ?
C361 C362 H362b . . . 111.7 ?
C361 C362 H362c . . . 112.0 ?
H362a C362 H362b . . . 110.4 ?
H362a C362 H362c . . . 105.0 ?
H362b C362 H362c . . . 108.1 ?
C361 C363 H363a . . . 109.5 ?
C361 C363 H363b . . . 114.6 ?
C361 C363 H363c . . . 112.1 ?
H363a C363 H363b . . . 105.6 ?
H363a C363 H363c . . . 105.0 ?
H363b C363 H363c . . . 109.5 ?
C361 C364 H364a . . . 111.9 ?
C361 C364 H364b . . . 107.8 ?
C361 C364 H364c . . . 112.6 ?
H364a C364 H364b . . . 108.8 ?
H364a C364 H364c . . . 109.6 ?
H364b C364 H364c . . . 105.8 ?
O31 C31' C32' . . . 119.5(9) ?
O31 C31' C36' . . . 120.0(15) ?
C31 C31' C32' . . . 141(9) ?
C31 C31' C36' . . . 51(5) ?
C32' C31' C36' . . . 120.0(13) ?
C31' C32' C33' . . . 120.0(9) ?
C321 C32' C31' . . . 133.9(12) ?
C321 C32' C33' . . . 106.1(13) ?
C32' C33' C34' . . . 120.0(12) ?
C32' C33' H33' . . . 120.2(13) ?
C34' C33' H33' . . . 119.8 ?
C33' C34' O34' . . . 120.0(13) ?
C33' C34' C35' . . . 120.1(11) ?
O34' C34' C35' . . . 120.0(10) ?
C34' O34' C341' . . . 137(3) ?
C34' C35' C36' . . . 120.0(9) ?
C34' C35' H35' . . . 120.4 ?
C36' C35' H35' . . . 119.6 ?
C31' C36' C35' . . . 120.0(14) ?
C361 C36' C31' . . . 118.3(13) ?
C361 C36' C35' . . . 121.7(9) ?
O34' C341' H341'a . . . 107 ?
O34' C341' H341'b . . . 108 ?
O34' C341' H341'c . . . 112 ?
H341b C341' H341'a . . . 128 ?
H341b C341' H341'b . . . 109 ?
H341'a C341' H341'b . . . 106 ?
H341'a C341' H341'c . . . 111 ?
H341'b C341' H341'c . . . 112 ?
O102 C101 H101a . . . 110.8 ?
O102 C101 H101b . . . 111.3 ?
O102 C101 H101c . . . 111.3 ?
H101a C101 H101b . . . 110.9 ?
H101a C101 H101c . . . 105.4 ?
H101b C101 H101c . . . 106.9 ?
Sm O102 C101 . . . 127.4(7) ?
Sm O102 C103 . . . 118.8(6) ?
C101 O102 C103 . . . 110.9(10) ?
O102 C103 C104 . . . 109.6(12) ?
O102 C103 H103a . . . 110.9 ?
O102 C103 H103b . . . 109.7 ?
C104 C103 H103a . . . 112.2 ?
C104 C103 H103b . . . 108.0 ?
H103a C103 H103b . . . 106.3 ?
C103 C104 O105 . . . 108.6(8) ?
C103 C104 H104a . . . 108.2 ?
C103 C104 H104b . . . 110.2 ?
O105 C104 H104a . . . 111.2 ?
O105 C104 H104b . . . 113.4 ?
H104a C104 H104b . . . 105.0 ?
Sm O105 C104 . . . 118.8(6) ?
Sm O105 C106 . . . 128.4(7) ?
C104 O105 C106 . . . 112.6(9) ?
O105 C106 H106a . . . 109.6 ?
O105 C106 H106b . . . 110.9 ?
O105 C106 H106c . . . 115.5 ?
H106a C106 H106b . . . 106.9 ?
H106a C106 H106c . . . 106.1 ?
H106b C106 H106c . . . 107.4 ?
C341 H341b C341' . . . 63(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm O11 . . 2.201(6) ?
Sm O21 . . 2.179(6) ?
Sm O31 . . 2.135(7) ?
Sm O102 . . 2.599(9) ?
Sm O105 . . 2.512(8) ?
O11 C11 . . 1.348(13) ?
C11 C12 . . 1.414(17) ?
C11 C16 . . 1.429(14) ?
C12 C121 . . 1.555(14) ?
C12 C13 . . 1.374(16) ?
C121 C122 . . 1.525(17) ?
C121 C123 . . 1.52(2) ?
C121 C124 . . 1.54(2) ?
C122 H122a . . .955 ?
C122 H122b . . .977 ?
C122 H122c . . .961 ?
C123 H123a . . .969 ?
C123 H123b . . .978 ?
C123 H123c . . .985 ?
C124 H124a . . .995 ?
C124 H124b . . .965 ?
C124 H124c . . .942 ?
C13 C14 . . 1.387(15) ?
C13 H13 . . .977 ?
C14 O14 . . 1.382(17) ?
C14 C15 . . 1.39(2) ?
O14 C141 . . 1.363(16) ?
C141 H141a . . 1.014 ?
C141 H141b . . .974 ?
C141 H141c . . .951 ?
C15 C16 . . 1.399(16) ?
C15 H15 . . .982 ?
C16 C161 . . 1.52(2) ?
C161 C162 . . 1.529(17) ?
C161 C163 . . 1.534(15) ?
C161 C164 . . 1.537(17) ?
C162 H162a . . .967 ?
C162 H162b . . .978 ?
C162 H162c . . .949 ?
C163 H163a . . .974 ?
C163 H163b . . .968 ?
C163 H163c . . .958 ?
C164 H164a . . .988 ?
C164 H164b . . .922 ?
C164 H164c . . .952 ?
O21 C21 . . 1.362(11) ?
C21 C22 . . 1.426(14) ?
C21 C26 . . 1.412(12) ?
C22 C221 . . 1.536(12) ?
C22 C23 . . 1.410(15) ?
C221 C222 . . 1.51(2) ?
C221 C223 . . 1.517(18) ?
C221 C224 . . 1.538(17) ?
C222 H222a . . .989 ?
C222 H222b . . .935 ?
C222 H222c . . .964 ?
C223 H223a . . .952 ?
C223 H223b . . .983 ?
C223 H223c . . .983 ?
C224 H224a . . .945 ?
C224 H224b . . .946 ?
C224 H224c . . .975 ?
C23 C24 . . 1.382(15) ?
C23 H23 . . .992 ?
C24 O24 . . 1.397(14) ?
C24 C25 . . 1.356(16) ?
O24 C241 . . 1.302(19) ?
C241 H241a . . .94 ?
C241 H241b . . .93 ?
C241 H241c . . .961 ?
C25 C26 . . 1.392(14) ?
C25 H25 . . .968 ?
C26 C261 . . 1.536(14) ?
C261 C262 . . 1.524(18) ?
C261 C263 . . 1.52(2) ?
C261 C264 . . 1.539(14) ?
C262 H262a . . .921 ?
C262 H262b . . 1.019 ?
C262 H262c . . .950 ?
C263 H263a . . .978 ?
C263 H263b . . .974 ?
C263 H263c . . .962 ?
C264 H264a . . .998 ?
C264 H264b . . .954 ?
C264 H264c . . .961 ?
O31 C31 . . 1.374(17) ?
O31 C31' . . 1.403(16) ?
C31 C32 . . 1.40(3) ?
C31 C36 . . 1.400(19) ?
C32 C33 . . 1.40(2) ?
C32 C321 . . 1.603(14) ?
C33 C34 . . 1.401(15) ?
C33 H33 . . .95 ?
C34 O34 . . 1.32(2) ?
C34 C35 . . 1.40(2) ?
O34 C341 . . 1.57(4) ?
C35 C36 . . 1.40(2) ?
C35 H35 . . .950 ?
C36 C361 . . 1.36(2) ?
C321 C322 . . 1.601(18) ?
C321 C323 . . 1.56(2) ?
C321 C324 . . 1.59(2) ?
C321 C32' . . 1.291(13) ?
C322 H322a . . .959 ?
C322 H322b . . .974 ?
C322 H322c . . .955 ?
C323 H323a . . .942 ?
C323 H323b . . .95 ?
C323 H323c . . .956 ?
C324 H324a . . .990 ?
C324 H324b . . .943 ?
C324 H324c . . .958 ?
C341 H341a . . .96 ?
C341 H341b . . .98 ?
C341 H341c . . .99 ?
C361 C362 . . 1.52(2) ?
C361 C363 . . 1.53(2) ?
C361 C364 . . 1.562(15) ?
C361 C36' . . 1.69(2) ?
C362 H362a . . .964 ?
C362 H362b . . .925 ?
C362 H362c . . .983 ?
C363 H363a . . 1.002 ?
C363 H363b . . .946 ?
C363 H363c . . .959 ?
C364 H364a . . .930 ?
C364 H364b . . .977 ?
C364 H364c . . .96 ?
C31' C32' . . 1.40(2) ?
C31' C36' . . 1.400(15) ?
C32' C33' . . 1.398(19) ?
C33' C34' . . 1.400(13) ?
C33' H33' . . .95 ?
C34' O34' . . 1.32(2) ?
C34' C35' . . 1.40(2) ?
O34' C341' . . 1.32(4) ?
C35' C36' . . 1.40(2) ?
C35' H35' . . .952 ?
C341' H341'a . . .97 ?
C341' H341'b . . .97 ?
C341' H341'c . . .91 ?
C101 O102 . . 1.437(15) ?
C101 H101a . . .951 ?
C101 H101b . . .932 ?
C101 H101c . . .989 ?
O102 C103 . . 1.447(15) ?
C103 C104 . . 1.477(17) ?
C103 H103a . . .957 ?
C103 H103b . . .981 ?
C104 O105 . . 1.422(14) ?
C104 H104a . . .977 ?
C104 H104b . . .978 ?
O105 C106 . . 1.431(14) ?
C106 H106a . . .973 ?
C106 H106b . . .958 ?
C106 H106c . . .953 ?
