#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:05:41 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710717.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_7710717
loop_
_publ_author_name
'Leng, Ji-Dong'
'Hua, Qiu-Yan'
'Liu, Wen-Ting'
'Tao, Ze-Xian'
'Tan, Nai-Wen'
'Wang, Yu-Fei'
'Lin, Wei-Quan'
_publ_section_title
;
 Slow magnetic relaxation of mononuclear complexes based on uncommon
 Kramers lanthanide ions CeIII, SmIII and YbIII
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00766E
_journal_year                    2022
_chemical_formula_moiety         'C60 H48 Cl3 O4 P4 Sm'
_chemical_formula_sum            'C60 H48 Cl3 O4 P4 Sm'
_chemical_formula_weight         1213.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-02 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.8240(10)
_cell_angle_beta                 93.9410(10)
_cell_angle_gamma                114.9520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3010(2)
_cell_length_b                   12.4404(2)
_cell_length_c                   22.2903(2)
_cell_measurement_reflns_used    26947
_cell_measurement_temperature    100(8)
_cell_measurement_theta_max      76.4680
_cell_measurement_theta_min      3.9780
_cell_volume                     2776.32(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  23.00   0.50    0.08    --   46.62 -10.00  57.00  102
  2  ω     35.00  69.00   0.50    0.40    --  106.69 -61.00  30.00   68
  3  ω     41.00 108.00   0.50    0.40    --  106.69 -94.00  90.00  134
  4  ω     77.00 115.00   0.50    0.40    --  106.69-125.00  90.00   76
  5  ω     54.00 116.00   0.50    0.40    --  106.69-125.00  30.00  124
  6  ω     79.00 105.00   0.50    0.40    --  106.69-125.00 -60.00   52
  7  ω     86.00 113.00   0.50    0.40    --  106.69-125.00-150.00   54
  8  ω     38.00  94.00   0.50    0.08    --   46.62-125.00   0.00  112
  9  ω     35.00  73.00   0.50    0.40    --  106.69 -61.00   0.00   76
 10  ω     34.00 108.00   0.50    0.40    --  106.69 -77.00 -60.00  148
 11  ω     79.00 108.00   0.50    0.08    --   46.62  10.00-129.00   58
 12  ω    105.00 176.00   0.50    0.40    --  106.69  10.00-129.00  142
 13  ω    144.00 177.00   0.50    0.40    --  106.69  61.00 -90.00   66
 14  ω    130.00 156.00   0.50    0.40    --  106.69  45.00 -30.00   52
 15  ω    103.00 149.00   0.50    0.40    --  106.69  45.00 -90.00   92
 16  ω     97.00 177.00   0.50    0.40    --  106.69  45.00 -60.00  160
 17  ω     91.00 175.00   0.50    0.40    --  106.69 125.00 -60.00  168
 18  ω     91.00 141.00   0.50    0.40    --  106.69  61.00 -90.00  100
 19  ω     91.00 174.00   0.50    0.40    --  106.69  30.00   0.00  166
 20  ω     35.00  80.00   0.50    0.40    --  106.69-125.00-150.00   90
 21  ω     39.00 105.00   0.50    0.40    --  106.69 -77.00-150.00  132
 22  ω     36.00  71.00   0.50    0.40    --  106.69 -61.00-150.00   70
 23  ω     34.00  59.00   0.50    0.40    --  106.69 -61.00-180.00   50
 24  ω     24.00  74.00   0.50    0.08    --   46.62  10.00-129.00  100
 25  ω     39.00  83.00   0.50    0.40    --  106.69 -77.00   0.00   88
 26  ω     37.00  63.00   0.50    0.40    --  106.69 -61.00 120.00   52
 27  ω      5.00  78.00   0.50    0.08    --   46.62 -99.00-120.00  146
 28  ω    -22.00  28.00   0.50    0.08    --  -46.62  10.00-129.00  100
 29  ω    -24.00   7.00   0.50    0.08    --  -46.62  19.00 -90.00   62
 30  ω    -40.00 -13.00   0.50    0.08    --  -46.62  37.00 -60.00   54
 31  ω    -58.00 -29.00   0.50    0.40    -- -102.00 125.00  60.00   58
 32  ω    -63.00 -29.00   0.50    0.40    -- -102.00  61.00 150.00   68
 33  ω    -68.00 -43.00   0.50    0.40    -- -102.00  61.00  60.00   50
 34  ω    -99.00 -62.00   0.50    0.40    -- -102.00  77.00 150.00   74
 35  ω   -117.00 -92.00   0.50    0.40    -- -102.00 125.00  60.00   50
 36  ω    -93.00 -67.00   0.50    0.40    -- -102.00  77.00 -90.00   52
 37  ω    -57.00 -32.00   0.50    0.40    -- -102.00 125.00 -90.00   50
 38  ω   -114.00 -62.00   0.50    0.40    -- -102.00 125.00 -90.00  104
 39  ω   -122.00 -25.00   0.50    0.08    --  -46.62 -10.00  57.00  194
 40  ω   -110.00 -71.00   0.50    0.08    --  -46.62-125.00  60.00   78
 41  ω   -171.00 -83.00   0.50    0.40    -- -102.00 -10.00  57.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1304742000
_diffrn_orient_matrix_UB_12      0.0113896000
_diffrn_orient_matrix_UB_13      -0.0078747000
_diffrn_orient_matrix_UB_21      0.0780613000
_diffrn_orient_matrix_UB_22      0.1378429000
_diffrn_orient_matrix_UB_23      0.0060586000
_diffrn_orient_matrix_UB_31      -0.0014460000
_diffrn_orient_matrix_UB_32      -0.0177541000
_diffrn_orient_matrix_UB_33      -0.0700286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36235
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.820
_diffrn_reflns_theta_min         4.059
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+2.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10909
_reflns_number_total             11244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00766e2.cif
_cod_data_source_block           yrc022501_smcl3(dppbo)_sq
_cod_original_cell_volume        2776.32(7)
_cod_database_code               7710717
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'Sm C H O Cl P'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C59(H59), C58(H58), C39(H39), C33(H33), C24(H24), C56(H56),
 C47(H47), C41(H41), C57(H57), C44(H44), C36(H36), C10(H10), C38(H38), C46(H46),
  C60(H60), C50(H50), C29(H29), C28(H28), C20(H20), C51(H51), C40(H40),
 C30(H30), C32(H32), C11(H11), C35(H35), C26(H26), C54(H54), C8(H8), C34(H34),
 C9(H9), C45(H45), C52(H52), C17(H17), C12(H12), C14(H14), C22(H22), C53(H53),
 C15(H15), C27(H27), C16(H16), C21(H21), C23(H23), C2(H2), C6(H6), C4(H4),
 C5(H5), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.683
_oxdiff_exptl_absorpt_empirical_full_min 0.713
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.20711(2) 0.66895(2) 0.26869(2) 0.01415(5) Uani 1 1 d . . . . .
P3 P 0.23480(6) 0.45599(5) 0.13819(3) 0.01466(12) Uani 1 1 d . . . . .
P4 P 0.39545(6) 0.76964(5) 0.13859(3) 0.01508(12) Uani 1 1 d . . . . .
Cl2 Cl -0.01630(7) 0.47258(6) 0.27796(3) 0.02812(14) Uani 1 1 d . . . . .
P2 P 0.33331(6) 1.00860(6) 0.32607(3) 0.01607(12) Uani 1 1 d . . . . .
Cl3 Cl 0.42353(7) 0.66304(6) 0.32842(3) 0.02654(14) Uani 1 1 d . . . . .
Cl1 Cl 0.04090(6) 0.69098(6) 0.18084(3) 0.02422(13) Uani 1 1 d . . . . .
P1 P 0.15088(6) 0.80325(6) 0.41520(3) 0.01852(13) Uani 1 1 d . . . . .
O2 O 0.25807(18) 0.87717(16) 0.29682(8) 0.0183(4) Uani 1 1 d . . . . .
O3 O 0.21497(18) 0.51464(16) 0.19760(8) 0.0181(4) Uani 1 1 d . . . . .
O1 O 0.18404(19) 0.71829(17) 0.37252(8) 0.0201(4) Uani 1 1 d . . . . .
O4 O 0.36487(18) 0.75567(16) 0.20170(8) 0.0182(4) Uani 1 1 d . . . . .
C43 C 0.2205(2) 0.5266(2) 0.07374(12) 0.0161(5) Uani 1 1 d . . . . .
C48 C 0.2769(2) 0.6534(2) 0.07574(11) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.2441(3) 1.0923(3) 0.30689(12) 0.0208(5) Uani 1 1 d . . . . .
C49 C 0.4081(3) 0.9131(2) 0.12463(12) 0.0185(5) Uani 1 1 d . . . . .
C42 C 0.4595(3) 0.4556(2) 0.09231(13) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.421017 0.455657 0.054086 0.025 Uiso 1 1 calc R . . . .
C31 C 0.1068(3) 0.3031(2) 0.11895(12) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.4938(3) 1.0752(2) 0.30265(12) 0.0195(5) Uani 1 1 d . . . . .
C59 C 0.7079(3) 0.7517(2) 0.06298(13) 0.0212(5) Uani 1 1 d . . . . .
H59 H 0.733367 0.745061 0.024315 0.025 Uiso 1 1 calc R . . . .
C58 C 0.7911(3) 0.7603(3) 0.11400(14) 0.0240(6) Uani 1 1 d . . . . .
H58 H 0.871933 0.759434 0.109513 0.029 Uiso 1 1 calc R . . . .
C13 C 0.2880(3) 0.9521(3) 0.44539(12) 0.0208(5) Uani 1 1 d . . . . .
C39 C 0.5745(3) 0.4536(3) 0.20643(14) 0.0264(6) Uani 1 1 d . . . . .
H39 H 0.612626 0.451767 0.244362 0.032 Uiso 1 1 calc R . . . .
C33 C -0.1197(3) 0.1709(3) 0.12382(14) 0.0283(6) Uani 1 1 d . . . . .
H33 H -0.201020 0.159320 0.135414 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5502(3) 0.7644(2) 0.12730(12) 0.0182(5) Uani 1 1 d . . . . .
C24 C 0.1275(3) 1.0310(3) 0.26542(13) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.095536 0.948584 0.249674 0.030 Uiso 1 1 calc R . . . .
C56 C 0.6330(3) 0.7719(2) 0.17854(12) 0.0206(5) Uani 1 1 d . . . . .
H56 H 0.607700 0.778060 0.217270 0.025 Uiso 1 1 calc R . . . .
C47 C 0.2507(3) 0.6933(2) 0.02354(12) 0.0188(5) Uani 1 1 d . . . . .
H47 H 0.284091 0.776088 0.024843 0.023 Uiso 1 1 calc R . . . .
C41 C 0.5833(3) 0.4572(3) 0.09910(14) 0.0254(6) Uani 1 1 d . . . . .
H41 H 0.627581 0.458520 0.065353 0.030 Uiso 1 1 calc R . . . .
C57 C 0.7536(3) 0.7703(3) 0.17178(13) 0.0237(6) Uani 1 1 d . . . . .
H57 H 0.809258 0.775826 0.206049 0.028 Uiso 1 1 calc R . . . .
C44 C 0.1445(3) 0.4480(2) 0.01913(12) 0.0191(5) Uani 1 1 d . . . . .
H44 H 0.107148 0.364953 0.017582 0.023 Uiso 1 1 calc R . . . .
C18 C 0.3639(3) 1.0336(2) 0.40925(12) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.0156(3) 0.8270(3) 0.38374(12) 0.0210(5) Uani 1 1 d . . . . .
C36 C 0.1241(3) 0.2042(3) 0.08972(13) 0.0242(6) Uani 1 1 d . . . . .
H36 H 0.205497 0.215102 0.078485 0.029 Uiso 1 1 calc R . . . .
C37 C 0.3928(3) 0.4538(2) 0.14284(12) 0.0182(5) Uani 1 1 d . . . . .
C10 C -0.2167(3) 0.8412(3) 0.34832(14) 0.0307(7) Uani 1 1 d . . . . .
H10 H -0.295451 0.845203 0.337422 0.037 Uiso 1 1 calc R . . . .
C38 C 0.4504(3) 0.4529(2) 0.20027(13) 0.0221(5) Uani 1 1 d . . . . .
H38 H 0.406329 0.451797 0.234075 0.027 Uiso 1 1 calc R . . . .
C1 C 0.0975(3) 0.7387(3) 0.48103(13) 0.0314(7) Uani 1 1 d . . . . .
C46 C 0.1761(3) 0.6133(3) -0.03047(12) 0.0203(5) Uani 1 1 d . . . . .
H46 H 0.161976 0.642698 -0.064828 0.024 Uiso 1 1 calc R . . . .
C60 C 0.5872(3) 0.7529(2) 0.06883(12) 0.0185(5) Uani 1 1 d . . . . .
H60 H 0.531433 0.746209 0.034337 0.022 Uiso 1 1 calc R . . . .
C50 C 0.3148(3) 0.9497(3) 0.14705(13) 0.0237(6) Uani 1 1 d . . . . .
H50 H 0.249308 0.899836 0.166715 0.028 Uiso 1 1 calc R . . . .
C29 C 0.6939(3) 1.0573(3) 0.28751(14) 0.0273(6) Uani 1 1 d . . . . .
H29 H 0.743244 1.013443 0.287571 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7462(3) 1.1692(3) 0.27102(14) 0.0277(6) Uani 1 1 d . . . . .
H28 H 0.831905 1.202266 0.261946 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2905(3) 1.2161(3) 0.33118(15) 0.0278(6) Uani 1 1 d . . . . .
H20 H 0.366356 1.256406 0.360117 0.033 Uiso 1 1 calc R . . . .
C51 C 0.3208(3) 1.0602(3) 0.13969(14) 0.0285(6) Uani 1 1 d . . . . .
H51 H 0.258961 1.084357 0.154397 0.034 Uiso 1 1 calc R . . . .
C40 C 0.6415(3) 0.4570(3) 0.15611(15) 0.0275(6) Uani 1 1 d . . . . .
H40 H 0.724963 0.459092 0.160581 0.033 Uiso 1 1 calc R . . . .
C30 C 0.5686(3) 1.0100(3) 0.30393(13) 0.0234(6) Uani 1 1 d . . . . .
H30 H 0.534436 0.935416 0.315708 0.028 Uiso 1 1 calc R . . . .
C32 C -0.0153(3) 0.2859(3) 0.13694(13) 0.0224(5) Uani 1 1 d . . . . .
H32 H -0.026253 0.351229 0.157541 0.027 Uiso 1 1 calc R . . . .
C11 C -0.2071(3) 0.7343(3) 0.33056(15) 0.0311(7) Uani 1 1 d . . . . .
H11 H -0.278964 0.667177 0.307176 0.037 Uiso 1 1 calc R . . . .
C35 C 0.0185(4) 0.0891(3) 0.07749(15) 0.0326(7) Uani 1 1 d . . . . .
H35 H 0.029781 0.022840 0.058499 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5444(3) 1.1846(3) 0.28337(16) 0.0308(7) Uani 1 1 d . . . . .
H26 H 0.493447 1.226565 0.280691 0.037 Uiso 1 1 calc R . . . .
C54 C 0.5051(3) 0.9888(3) 0.09557(14) 0.0245(6) Uani 1 1 d . . . . .
H54 H 0.567348 0.965202 0.080816 0.029 Uiso 1 1 calc R . . . .
C8 C 0.0061(3) 0.9357(3) 0.40014(15) 0.0286(6) Uani 1 1 d . . . . .
H8 H 0.077751 1.003569 0.423121 0.034 Uiso 1 1 calc R . . . .
C34 C -0.1036(3) 0.0730(3) 0.09355(15) 0.0332(7) Uani 1 1 d . . . . .
H34 H -0.174614 -0.003446 0.083985 0.040 Uiso 1 1 calc R . . . .
C9 C -0.1101(3) 0.9425(3) 0.38220(15) 0.0312(7) Uani 1 1 d . . . . .
H9 H -0.116292 1.015026 0.392932 0.037 Uiso 1 1 calc R . . . .
C45 C 0.1233(3) 0.4902(3) -0.03295(12) 0.0197(5) Uani 1 1 d . . . . .
H45 H 0.074029 0.436097 -0.068995 0.024 Uiso 1 1 calc R . . . .
C52 C 0.4185(3) 1.1356(3) 0.11055(14) 0.0270(6) Uani 1 1 d . . . . .
H52 H 0.422174 1.209983 0.106002 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4666(3) 1.1444(3) 0.43857(14) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.517937 1.196923 0.415070 0.033 Uiso 1 1 calc R . . . .
C12 C -0.0910(3) 0.7262(3) 0.34732(14) 0.0266(6) Uani 1 1 d . . . . .
H12 H -0.084093 0.654587 0.334509 0.032 Uiso 1 1 calc R . . . .
C14 C 0.3209(3) 0.9875(3) 0.50937(13) 0.0280(6) Uani 1 1 d . . . . .
H14 H 0.274293 0.934316 0.533692 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1069(4) 1.2177(3) 0.27030(15) 0.0340(7) Uani 1 1 d . . . . .
H22 H 0.061689 1.259704 0.257621 0.041 Uiso 1 1 calc R . . . .
C53 C 0.5103(3) 1.0995(3) 0.08827(15) 0.0293(6) Uani 1 1 d . . . . .
H53 H 0.575403 1.149387 0.068454 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4206(3) 1.0990(3) 0.53731(14) 0.0341(7) Uani 1 1 d . . . . .
H15 H 0.438212 1.120840 0.579924 0.041 Uiso 1 1 calc R . . . .
C27 C 0.6706(3) 1.2315(3) 0.26811(17) 0.0348(7) Uani 1 1 d . . . . .
H27 H 0.704612 1.305543 0.255805 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4940(3) 1.1782(3) 0.50266(15) 0.0335(7) Uani 1 1 d . . . . .
H16 H 0.561107 1.253373 0.521576 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2227(3) 1.2783(3) 0.31189(16) 0.0319(7) Uani 1 1 d . . . . .
H21 H 0.255103 1.361053 0.326912 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0590(3) 1.0947(3) 0.24775(14) 0.0315(7) Uani 1 1 d . . . . .
H23 H -0.019606 1.053966 0.220557 0.038 Uiso 1 1 calc R . . . .
C2 C 0.0066(5) 0.7627(4) 0.51333(18) 0.0536(11) Uani 1 1 d . . . . .
H2 H -0.031226 0.809621 0.499609 0.064 Uiso 1 1 calc R . . . .
C6 C 0.1500(4) 0.6659(4) 0.5003(2) 0.0532(11) Uani 1 1 d . . . . .
H6 H 0.207221 0.646106 0.478087 0.064 Uiso 1 1 calc R . . . .
C4 C 0.0260(6) 0.6485(5) 0.5851(2) 0.0775(19) Uani 1 1 d . . . . .
H4 H 0.002107 0.618159 0.620286 0.093 Uiso 1 1 calc R . . . .
C5 C 0.1156(5) 0.6219(5) 0.5542(2) 0.0759(18) Uani 1 1 d . . . . .
H5 H 0.152694 0.575258 0.568950 0.091 Uiso 1 1 calc R . . . .
C3 C -0.0267(6) 0.7172(5) 0.5652(2) 0.0759(18) Uani 1 1 d . . . . .
H3 H -0.086479 0.734111 0.586679 0.091 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sm1 Cl3 110.26(2) . . ?
Cl2 Sm1 Cl1 82.55(2) . . ?
Cl3 Sm1 Cl1 161.87(2) . . ?
O2 Sm1 Cl2 128.81(5) . . ?
O2 Sm1 Cl3 101.39(5) . . ?
O2 Sm1 Cl1 78.51(5) . . ?
O2 Sm1 O4 78.43(6) . . ?
O3 Sm1 Cl2 77.47(5) . . ?
O3 Sm1 Cl3 82.21(5) . . ?
O3 Sm1 Cl1 88.43(5) . . ?
O3 Sm1 O2 147.66(6) . . ?
O3 Sm1 O1 141.57(6) . . ?
O3 Sm1 O4 70.42(6) . . ?
O1 Sm1 Cl2 78.56(5) . . ?
O1 Sm1 Cl3 78.47(5) . . ?
O1 Sm1 Cl1 117.62(5) . . ?
O1 Sm1 O2 69.45(6) . . ?
O1 Sm1 O4 136.84(7) . . ?
O4 Sm1 Cl2 144.45(5) . . ?
O4 Sm1 Cl3 80.53(5) . . ?
O4 Sm1 Cl1 81.71(5) . . ?
O3 P3 C43 114.27(11) . . ?
O3 P3 C31 107.53(11) . . ?
O3 P3 C37 112.02(12) . . ?
C31 P3 C43 106.31(12) . . ?
C37 P3 C43 107.18(12) . . ?
C37 P3 C31 109.32(12) . . ?
O4 P4 C48 116.05(11) . . ?
O4 P4 C49 110.47(11) . . ?
O4 P4 C55 111.66(12) . . ?
C49 P4 C48 106.55(12) . . ?
C49 P4 C55 107.73(12) . . ?
C55 P4 C48 103.84(12) . . ?
O2 P2 C19 110.87(12) . . ?
O2 P2 C25 111.87(12) . . ?
O2 P2 C18 112.51(12) . . ?
C19 P2 C18 107.32(12) . . ?
C25 P2 C19 108.54(12) . . ?
C25 P2 C18 105.45(13) . . ?
O1 P1 C13 115.01(12) . . ?
O1 P1 C7 114.20(12) . . ?
O1 P1 C1 108.90(14) . . ?
C7 P1 C13 107.39(13) . . ?
C7 P1 C1 104.63(15) . . ?
C1 P1 C13 105.89(13) . . ?
P2 O2 Sm1 159.45(12) . . ?
P3 O3 Sm1 156.86(11) . . ?
P1 O1 Sm1 141.69(11) . . ?
P4 O4 Sm1 149.58(11) . . ?
C48 C43 P3 125.12(19) . . ?
C44 C43 P3 116.3(2) . . ?
C44 C43 C48 118.6(2) . . ?
C43 C48 P4 125.33(19) . . ?
C47 C48 P4 116.2(2) . . ?
C47 C48 C43 118.2(2) . . ?
C24 C19 P2 118.0(2) . . ?
C24 C19 C20 120.0(3) . . ?
C20 C19 P2 122.0(2) . . ?
C50 C49 P4 116.4(2) . . ?
C54 C49 P4 124.2(2) . . ?
C54 C49 C50 119.3(2) . . ?
C41 C42 C37 120.0(3) . . ?
C36 C31 P3 124.2(2) . . ?
C36 C31 C32 120.0(3) . . ?
C32 C31 P3 115.7(2) . . ?
C30 C25 P2 116.6(2) . . ?
C26 C25 P2 123.7(2) . . ?
C26 C25 C30 119.7(3) . . ?
C60 C59 C58 120.8(3) . . ?
C59 C58 C57 119.8(3) . . ?
C18 C13 P1 125.3(2) . . ?
C14 C13 P1 116.8(2) . . ?
C14 C13 C18 117.9(3) . . ?
C40 C39 C38 120.4(3) . . ?
C34 C33 C32 120.5(3) . . ?
C56 C55 P4 118.3(2) . . ?
C56 C55 C60 120.0(2) . . ?
C60 C55 P4 121.7(2) . . ?
C19 C24 C23 119.3(3) . . ?
C57 C56 C55 119.9(3) . . ?
C46 C47 C48 122.1(3) . . ?
C42 C41 C40 120.4(3) . . ?
C58 C57 C56 120.1(3) . . ?
C45 C44 C43 122.0(3) . . ?
C13 C18 P2 125.0(2) . . ?
C17 C18 P2 115.8(2) . . ?
C17 C18 C13 119.1(3) . . ?
C8 C7 P1 122.8(2) . . ?
C8 C7 C12 119.7(3) . . ?
C12 C7 P1 117.0(2) . . ?
C35 C36 C31 119.6(3) . . ?
C42 C37 P3 122.6(2) . . ?
C42 C37 C38 119.9(3) . . ?
C38 C37 P3 117.4(2) . . ?
C11 C10 C9 120.5(3) . . ?
C39 C38 C37 119.5(3) . . ?
C2 C1 P1 121.6(3) . . ?
C6 C1 P1 118.6(3) . . ?
C6 C1 C2 119.8(4) . . ?
C45 C46 C47 119.9(2) . . ?
C59 C60 C55 119.2(3) . . ?
C51 C50 C49 119.6(3) . . ?
C28 C29 C30 120.5(3) . . ?
C27 C28 C29 119.7(3) . . ?
C21 C20 C19 119.8(3) . . ?
C50 C51 C52 120.7(3) . . ?
C41 C40 C39 119.8(3) . . ?
C29 C30 C25 119.5(3) . . ?
C33 C32 C31 119.6(3) . . ?
C10 C11 C12 120.5(3) . . ?
C34 C35 C36 120.3(3) . . ?
C27 C26 C25 120.0(3) . . ?
C49 C54 C53 120.6(3) . . ?
C9 C8 C7 120.1(3) . . ?
C33 C34 C35 120.1(3) . . ?
C10 C9 C8 119.8(3) . . ?
C46 C45 C44 119.2(3) . . ?
C53 C52 C51 119.7(3) . . ?
C18 C17 C16 121.3(3) . . ?
C11 C12 C7 119.3(3) . . ?
C15 C14 C13 121.9(3) . . ?
C23 C22 C21 119.9(3) . . ?
C52 C53 C54 120.0(3) . . ?
C16 C15 C14 120.5(3) . . ?
C28 C27 C26 120.5(3) . . ?
C15 C16 C17 119.3(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C23 C24 120.7(3) . . ?
C3 C2 C1 120.1(5) . . ?
C1 C6 C5 118.9(5) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 C6 119.5(5) . . ?
C4 C3 C2 120.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Cl2 2.7217(7) . ?
Sm1 Cl3 2.7374(7) . ?
Sm1 Cl1 2.7443(6) . ?
Sm1 O2 2.3723(18) . ?
Sm1 O3 2.3310(17) . ?
Sm1 O1 2.3628(18) . ?
Sm1 O4 2.4102(18) . ?
P3 O3 1.4896(18) . ?
P3 C43 1.826(3) . ?
P3 C31 1.799(3) . ?
P3 C37 1.793(3) . ?
P4 O4 1.4900(18) . ?
P4 C48 1.826(3) . ?
P4 C49 1.807(3) . ?
P4 C55 1.810(3) . ?
P2 O2 1.4984(19) . ?
P2 C19 1.802(3) . ?
P2 C25 1.801(3) . ?
P2 C18 1.816(3) . ?
P1 O1 1.4958(19) . ?
P1 C13 1.827(3) . ?
P1 C7 1.792(3) . ?
P1 C1 1.799(3) . ?
C43 C48 1.423(4) . ?
C43 C44 1.399(4) . ?
C48 C47 1.393(4) . ?
C19 C24 1.393(4) . ?
C19 C20 1.401(4) . ?
C49 C50 1.406(4) . ?
C49 C54 1.387(4) . ?
C42 C41 1.388(4) . ?
C42 C37 1.396(4) . ?
C31 C36 1.396(4) . ?
C31 C32 1.402(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.386(4) . ?
C59 C58 1.386(4) . ?
C59 C60 1.385(4) . ?
C58 C57 1.387(4) . ?
C13 C18 1.423(4) . ?
C13 C14 1.401(4) . ?
C39 C38 1.396(4) . ?
C39 C40 1.392(5) . ?
C33 C32 1.388(4) . ?
C33 C34 1.386(5) . ?
C55 C56 1.391(4) . ?
C55 C60 1.401(4) . ?
C24 C23 1.397(4) . ?
C56 C57 1.390(4) . ?
C47 C46 1.391(4) . ?
C41 C40 1.391(5) . ?
C44 C45 1.392(4) . ?
C18 C17 1.394(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.401(4) . ?
C36 C35 1.394(4) . ?
C37 C38 1.400(4) . ?
C10 C11 1.380(5) . ?
C10 C9 1.382(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.377(6) . ?
C46 C45 1.379(4) . ?
C50 C51 1.384(4) . ?
C29 C28 1.385(4) . ?
C29 C30 1.386(4) . ?
C28 C27 1.379(4) . ?
C20 C21 1.388(4) . ?
C51 C52 1.390(4) . ?
C11 C12 1.388(4) . ?
C35 C34 1.388(5) . ?
C26 C27 1.384(4) . ?
C54 C53 1.389(4) . ?
C8 C9 1.387(5) . ?
C52 C53 1.386(4) . ?
C17 C16 1.399(4) . ?
C14 C15 1.379(5) . ?
C22 C21 1.388(5) . ?
C22 C23 1.384(5) . ?
C15 C16 1.373(5) . ?
C2 C3 1.371(6) . ?
C6 C5 1.407(6) . ?
C4 C5 1.384(10) . ?
C4 C3 1.338(10) . ?
