# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yrc022501_smcl3(dppbo)_sq
_database_code_depnum_ccdc_archive 'CCDC 1945059'
loop_
_audit_author_name
_audit_author_address
'Ji-Dong Leng'
;Guangzhou University
China
;
_audit_update_record             
;
2019-08-02 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cl3 O4 P4 Sm'
_chemical_formula_sum            'C60 H48 Cl3 O4 P4 Sm'
_chemical_formula_weight         1213.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm C H O Cl P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3010(2)
_cell_length_b                   12.4404(2)
_cell_length_c                   22.2903(2)
_cell_angle_alpha                98.8240(10)
_cell_angle_beta                 93.9410(10)
_cell_angle_gamma                114.9520(10)
_cell_volume                     2776.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26947
_cell_measurement_temperature    100(8)
_cell_measurement_theta_max      76.4680
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10909
_reflns_number_total             11244
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.058
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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) . ?

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) . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yrc112709_cecl3(dppb)2_sq
_database_code_depnum_ccdc_archive 'CCDC 2157484'
loop_
_audit_author_name
_audit_author_address
'Ji-Dong Leng'
;Guangzhou University
China
;
_audit_update_record             
;
2022-03-09 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Ce Cl3 O4 P4'
_chemical_formula_sum            'C60 H48 Ce Cl3 O4 P4'
_chemical_formula_weight         1203.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 O32 P32 Cl32 Ce32 '
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'
Ce Ce -1.8482 9.6596 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.32160(10)
_cell_length_b                   12.4712(2)
_cell_length_c                   22.4085(2)
_cell_angle_alpha                98.4460(10)
_cell_angle_beta                 94.3080(10)
_cell_angle_gamma                114.7660(10)
_cell_volume                     2808.70(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21711
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6460
_cell_measurement_theta_min      3.9760
_shelx_estimated_absorpt_T_max   0.466
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_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       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.356
_diffrn_reflns_theta_min         4.094
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  27.00   0.50    0.40    --  -46.62  37.00  30.00  166
  2  ω    -56.00 -30.00   0.50    1.00    -- -102.00  30.00 -90.00   52
  3  ω    -60.00 -32.00   0.50    1.00    -- -102.00  77.00-180.00   56
  4  ω    -72.00 -33.00   0.50    1.00    -- -102.00 125.00-120.00   78
  5  ω    -67.00 -33.00   0.50    1.00    -- -102.00  30.00-180.00   68
  6  ω   -107.00 -80.00   0.50    1.00    -- -102.00  77.00-180.00   54
  7  ω   -115.00 -89.00   0.50    1.00    -- -102.00 125.00-120.00   52
  8  ω    -71.00  20.00   0.50    0.40    --  -46.62  86.00  42.00  182
  9  ω     31.00  58.00   0.50    0.40    --   46.62 -86.00 -76.00   54
 10  ω     34.00 117.00   0.50    1.00    --  107.00-125.00-180.00  166
 11  ω     68.00 107.00   0.50    1.00    --  107.00 -86.00 -76.00   78
 12  ω     43.00 115.00   0.50    1.00    --  107.00-125.00-120.00  144
 13  ω     46.00  79.00   0.50    1.00    --  107.00 -45.00 -60.00   66
 14  ω     39.00 131.00   0.50    1.00    --  107.00 -77.00 -60.00  184
 15  ω     36.00  79.00   0.50    1.00    --  107.00 -45.00 120.00   86
 16  ω     68.00  97.00   0.50    1.00    --  107.00 -94.00 150.00   58
 17  ω     82.00 116.00   0.50    1.00    --  107.00-125.00 120.00   68
 18  ω     53.00  78.00   0.50    1.00    --  107.00-125.00 120.00   50
 19  ω     35.00 116.00   0.50    1.00    --  107.00-125.00  60.00  162
 20  ω     35.00  71.00   0.50    1.00    --  107.00 -30.00 150.00   72
 21  ω     38.00  68.00   0.50    1.00    --  107.00 -45.00  90.00   60
 22  ω    -23.00  21.00   0.50    0.40    --   46.62 -86.00 -76.00   88
 23  ω    -22.00  62.00   0.50    0.40    --   46.62 -37.00-180.00  168
 24  ω     34.00 125.00   0.50    1.00    --  107.00 -15.00-120.00  182
 25  ω    152.00 178.00   0.50    1.00    --  107.00  86.00  42.00   52
 26  ω     82.00 142.00   0.50    1.00    --  107.00  86.00  42.00  120
 27  ω     36.00  69.00   0.50    1.00    --  107.00 -30.00-150.00   66
 28  ω     32.00  69.00   0.50    1.00    --  107.00 -30.00-120.00   74
 29  ω     37.00  66.00   0.50    1.00    --  107.00 -30.00 -90.00   58
 30  ω     35.00 109.00   0.50    1.00    --  107.00 -94.00-120.00  148
 31  ω    -79.00 -54.00   0.50    1.00    -- -102.00  86.00  42.00   50
 32  ω    -87.00 -30.00   0.50    1.00    -- -102.00 125.00  60.00  114
 33  ω    -57.00 -32.00   0.50    1.00    -- -102.00  30.00 150.00   50
 34  ω    -63.00 -29.00   0.50    1.00    -- -102.00  30.00  90.00   68
 35  ω   -116.00 -89.00   0.50    1.00    -- -102.00 125.00  60.00   54
 36  ω   -145.00-118.00   0.50    1.00    -- -102.00 -77.00-120.00   54
 37  ω   -105.00 -78.00   0.50    1.00    -- -102.00 -77.00-120.00   54
 38  ω   -119.00 -72.00   0.50    0.40    --  -46.62-125.00 -30.00   94
 39  ω   -116.00 -71.00   0.50    0.40    --  -46.62-125.00  30.00   90
 40  ω   -111.00 -84.00   0.50    0.40    --  -46.62-125.00  60.00   54
 41  ω   -117.00 -90.00   0.50    0.40    --  -46.62-125.00 150.00   54
 42  ω   -112.00 -85.00   0.50    1.00    -- -102.00 -94.00  30.00   54
 43  ω   -165.00-140.00   0.50    1.00    -- -102.00 -94.00  30.00   50
 44  ω   -165.00 -88.00   0.50    1.00    -- -102.00 -86.00 -76.00  154
;
_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      0.0298930000
_diffrn_orient_matrix_UB_12      0.0462083000
_diffrn_orient_matrix_UB_13      -0.0597916000
_diffrn_orient_matrix_UB_21      -0.0546002000
_diffrn_orient_matrix_UB_22      0.0922580000
_diffrn_orient_matrix_UB_23      0.0185951000
_diffrn_orient_matrix_UB_31      0.1382528000
_diffrn_orient_matrix_UB_32      0.0927765000
_diffrn_orient_matrix_UB_33      0.0320042000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10851
_reflns_number_total             11409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.070
_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)+(0.0484P)²+3.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce1 Ce 0.79188(2) 0.33150(2) 0.73027(2) 0.01758(6) Uani 1 1 d . . . . .
Cl1 Cl 0.95849(8) 0.30613(7) 0.82060(4) 0.02857(17) Uani 1 1 d . . . . .
Cl2 Cl 1.02107(8) 0.53014(7) 0.72184(4) 0.03336(18) Uani 1 1 d . . . . .
Cl3 Cl 0.57167(9) 0.34085(8) 0.67044(4) 0.03560(19) Uani 1 1 d . . . . .
P1 P 0.76434(7) 0.54504(7) 0.86249(3) 0.01823(15) Uani 1 1 d . . . . .
P2 P 0.60313(7) 0.23195(7) 0.86262(3) 0.01889(15) Uani 1 1 d . . . . .
P3 P 0.84630(8) 0.19270(7) 0.58297(3) 0.02233(16) Uani 1 1 d . . . . .
P4 P 0.66578(7) -0.01146(7) 0.67226(4) 0.01974(15) Uani 1 1 d . . . . .
O1 O 0.7849(2) 0.48792(19) 0.80338(9) 0.0210(4) Uani 1 1 d . . . . .
O2 O 0.6319(2) 0.24602(19) 0.79978(10) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.8112(2) 0.2781(2) 0.62368(10) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.7399(2) 0.11957(19) 0.70112(10) 0.0225(4) Uani 1 1 d . . . . .
C1 C 0.5062(3) -0.0767(3) 0.69601(15) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.4546(4) -0.1875(4) 0.7140(2) 0.0377(9) Uani 1 1 d . . . . .
H2 H 0.503960 -0.231096 0.715091 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3296(4) -0.2330(4) 0.7305(2) 0.0428(10) Uani 1 1 d . . . . .
H3 H 0.295038 -0.307609 0.741932 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2569(3) -0.1685(3) 0.72985(17) 0.0313(8) Uani 1 1 d . . . . .
H4 H 0.172778 -0.199781 0.740426 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3086(4) -0.0569(3) 0.71350(18) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.259805 -0.012644 0.713967 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4324(3) -0.0108(3) 0.69648(16) 0.0275(7) Uani 1 1 d . . . . .
H6 H 0.466576 0.064104 0.685340 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7561(3) -0.0940(3) 0.69231(15) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.8708(3) -0.0330(3) 0.73414(16) 0.0290(7) Uani 1 1 d . . . . .
H8 H 0.901449 0.048867 0.749847 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9397(4) -0.0960(4) 0.75239(17) 0.0351(8) Uani 1 1 d . . . . .
H9 H 1.017420 -0.055422 0.779903 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8934(4) -0.2182(4) 0.72994(18) 0.0377(9) Uani 1 1 d . . . . .
H10 H 0.938756 -0.259788 0.743029 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7784(4) -0.2786(4) 0.68764(18) 0.0360(8) Uani 1 1 d . . . . .
H11 H 0.747319 -0.360680 0.672487 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7105(4) -0.2174(3) 0.66809(18) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.635135 -0.257546 0.639087 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6353(3) -0.0365(3) 0.58922(15) 0.0229(6) Uani 1 1 d . . . . .
C14 C 0.5324(3) -0.1469(3) 0.56039(17) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.481464 -0.198916 0.583918 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5048(4) -0.1803(4) 0.49677(17) 0.0365(9) Uani 1 1 d . . . . .
H15 H 0.437808 -0.255115 0.478160 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5772(4) -0.1021(4) 0.46196(17) 0.0367(9) Uani 1 1 d . . . . .
H16 H 0.558840 -0.123848 0.419609 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6775(4) 0.0090(4) 0.48959(16) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.724383 0.061635 0.465291 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7104(3) 0.0444(3) 0.55359(14) 0.0241(7) Uani 1 1 d . . . . .
C19 C 0.9810(3) 0.1700(3) 0.61696(15) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.9932(4) 0.0637(3) 0.60073(17) 0.0317(8) Uani 1 1 d . . . . .
H20 H 0.923801 -0.003813 0.576708 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1095(4) 0.0587(4) 0.62053(18) 0.0347(8) Uani 1 1 d . . . . .
H21 H 1.117748 -0.012596 0.610135 0.042 Uiso 1 1 calc R U . . .
C22 C 1.2129(4) 0.1590(4) 0.65555(18) 0.0356(8) Uani 1 1 d . . . . .
H22 H 1.291843 0.156044 0.667260 0.043 Uiso 1 1 calc R U . . .
C23 C 1.2001(4) 0.2637(4) 0.67335(19) 0.0392(9) Uani 1 1 d . . . . .
H23 H 1.269197 0.330188 0.698160 0.047 Uiso 1 1 calc R U . . .
C24 C 1.0844(4) 0.2698(3) 0.65431(17) 0.0332(8) Uani 1 1 d . . . . .
H24 H 1.075572 0.340338 0.666382 0.040 Uiso 1 1 calc R U . . .
C25 C 0.9020(4) 0.2553(3) 0.51674(17) 0.0368(9) Uani 1 1 d . . . . .
C26 C 0.9910(7) 0.2288(5) 0.4856(2) 0.0665(16) Uani 1 1 d . . . . .
H26 H 1.025281 0.179456 0.499614 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0289(9) 0.2744(6) 0.4347(3) 0.089(2) Uani 1 1 d . . . . .
H27 H 1.089473 0.256881 0.414584 0.107 Uiso 1 1 calc R U . . .
C28 C 0.9784(7) 0.3448(6) 0.4137(2) 0.080(2) Uani 1 1 d . . . . .
H28 H 1.003217 0.374275 0.378560 0.096 Uiso 1 1 calc R U . . .
C29 C 0.8909(6) 0.3734(6) 0.4436(3) 0.082(2) Uani 1 1 d . . . . .
H29 H 0.856165 0.421462 0.428540 0.099 Uiso 1 1 calc R U . . .
C30 C 0.8537(5) 0.3298(5) 0.4969(2) 0.0583(14) Uani 1 1 d . . . . .
H30 H 0.797185 0.351374 0.518371 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5912(3) 0.0883(3) 0.87604(15) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.6808(4) 0.0509(3) 0.85271(16) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.744818 0.100035 0.832520 0.036 Uiso 1 1 calc R U . . .
C33 C 0.6746(4) -0.0604(3) 0.85956(18) 0.0329(8) Uani 1 1 d . . . . .
H33 H 0.735043 -0.085269 0.844171 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5789(4) -0.1340(3) 0.88921(18) 0.0331(8) Uani 1 1 d . . . . .
H34 H 0.574605 -0.208543 0.893414 0.040 Uiso 1 1 calc R U . . .
C35 C 0.4895(4) -0.0970(3) 0.91263(18) 0.0332(8) Uani 1 1 d . . . . .
H35 H 0.425837 -0.146318 0.932950 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4947(3) 0.0138(3) 0.90579(18) 0.0304(7) Uani 1 1 d . . . . .
H36 H 0.433851 0.038186 0.921047 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4490(3) 0.2367(3) 0.87461(14) 0.0208(6) Uani 1 1 d . . . . .
C38 C 0.3640(3) 0.2278(3) 0.82365(15) 0.0253(7) Uani 1 1 d . . . . .
H38 H 0.387751 0.220890 0.784926 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2441(3) 0.2295(3) 0.83099(16) 0.0279(7) Uani 1 1 d . . . . .
H39 H 0.187573 0.223672 0.797072 0.033 Uiso 1 1 calc R U . . .
C40 C 0.2083(3) 0.2397(3) 0.88855(16) 0.0264(7) Uani 1 1 d . . . . .
H40 H 0.127397 0.239863 0.893224 0.032 Uiso 1 1 calc R U . . .
C41 C 0.2932(3) 0.2497(3) 0.93916(16) 0.0259(7) Uani 1 1 d . . . . .
H41 H 0.268983 0.256772 0.977759 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4136(3) 0.2492(3) 0.93292(14) 0.0218(6) Uani 1 1 d . . . . .
H42 H 0.470659 0.257065 0.967147 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7226(3) 0.3479(3) 0.92477(14) 0.0197(6) Uani 1 1 d . . . . .
C44 C 0.7492(3) 0.3077(3) 0.97669(14) 0.0213(6) Uani 1 1 d . . . . .
H44 H 0.715663 0.225266 0.975497 0.026 Uiso 1 1 calc R U . . .
C45 C 0.8242(3) 0.3869(3) 1.03022(14) 0.0236(6) Uani 1 1 d . . . . .
H45 H 0.839305 0.357341 1.064317 0.028 Uiso 1 1 calc R U . . .
C46 C 0.8762(3) 0.5095(3) 1.03266(15) 0.0230(6) Uani 1 1 d . . . . .
H46 H 0.924927 0.563133 1.068560 0.028 Uiso 1 1 calc R U . . .
C47 C 0.8550(3) 0.5518(3) 0.98082(14) 0.0222(6) Uani 1 1 d . . . . .
H47 H 0.892433 0.634411 0.982258 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7791(3) 0.4740(3) 0.92650(14) 0.0194(6) Uani 1 1 d . . . . .
C49 C 0.6059(3) 0.5466(3) 0.85743(15) 0.0219(6) Uani 1 1 d . . . . .
C50 C 0.5482(3) 0.5481(3) 0.79992(16) 0.0265(7) Uani 1 1 d . . . . .
H50 H 0.592455 0.550055 0.766473 0.032 Uiso 1 1 calc R U . . .
C51 C 0.4246(4) 0.5465(3) 0.79361(18) 0.0311(8) Uani 1 1 d . . . . .
H51 H 0.386340 0.548315 0.755801 0.037 Uiso 1 1 calc R U . . .
C52 C 0.3578(3) 0.5423(3) 0.84324(19) 0.0319(8) Uani 1 1 d . . . . .
H52 H 0.274326 0.539820 0.838426 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4154(3) 0.5418(3) 0.90032(18) 0.0291(7) Uani 1 1 d . . . . .
H53 H 0.371117 0.540242 0.933716 0.035 Uiso 1 1 calc R U . . .
C54 C 0.5386(3) 0.5435(3) 0.90715(16) 0.0235(6) Uani 1 1 d . . . . .
H54 H 0.576759 0.542664 0.945192 0.028 Uiso 1 1 calc R U . . .
C55 C 0.8914(3) 0.6979(3) 0.88198(14) 0.0220(6) Uani 1 1 d . . . . .
C56 C 0.8735(4) 0.7956(3) 0.91040(15) 0.0276(7) Uani 1 1 d . . . . .
H56 H 0.791965 0.784583 0.921090 0.033 Uiso 1 1 calc R U . . .
C57 C 0.9781(4) 0.9100(3) 0.92279(18) 0.0370(9) Uani 1 1 d . . . . .
H57 H 0.966433 0.975683 0.941683 0.044 Uiso 1 1 calc R U . . .
C58 C 1.0994(4) 0.9263(3) 0.90709(19) 0.0384(9) Uani 1 1 d . . . . .
H58 H 1.169780 1.002604 0.916692 0.046 Uiso 1 1 calc R U . . .
C59 C 1.1168(4) 0.8298(3) 0.87712(17) 0.0329(8) Uani 1 1 d . . . . .
H59 H 1.197929 0.841681 0.865641 0.039 Uiso 1 1 calc R U . . .
C60 C 1.0135(3) 0.7160(3) 0.86435(15) 0.0251(7) Uani 1 1 d . . . . .
H60 H 1.024902 0.651175 0.844036 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 Cl1 2.8053(8) . ?
Ce1 Cl2 2.7804(8) . ?
Ce1 Cl3 2.7954(8) . ?
Ce1 O1 2.388(2) . ?
Ce1 O2 2.477(2) . ?
Ce1 O3 2.435(2) . ?
Ce1 O4 2.427(2) . ?
P1 O1 1.492(2) . ?
P1 C48 1.825(3) . ?
P1 C49 1.798(3) . ?
P1 C55 1.805(3) . ?
P2 O2 1.488(2) . ?
P2 C31 1.811(3) . ?
P2 C37 1.809(3) . ?
P2 C43 1.830(3) . ?
P3 O3 1.499(2) . ?
P3 C18 1.824(3) . ?
P3 C19 1.799(4) . ?
P3 C25 1.811(4) . ?
P4 O4 1.501(2) . ?
P4 C1 1.802(3) . ?
P4 C7 1.804(3) . ?
P4 C13 1.823(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(5) . ?
C7 C12 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(5) . ?
C13 C18 1.414(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(5) . ?
C19 C20 1.389(5) . ?
C19 C24 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(7) . ?
C25 C30 1.368(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.350(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.396(5) . ?
C37 C42 1.401(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(4) . ?
C43 C48 1.422(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.379(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.399(4) . ?
C49 C50 1.406(5) . ?
C49 C54 1.393(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.387(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(5) . ?
C55 C60 1.402(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.391(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.386(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(5) . ?
C60 H60 0.9300 . ?

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 Ce1 Cl1 82.62(3) . . ?
Cl2 Ce1 Cl3 110.72(3) . . ?
Cl3 Ce1 Cl1 160.76(3) . . ?
O1 Ce1 Cl1 87.65(5) . . ?
O1 Ce1 Cl2 77.67(6) . . ?
O1 Ce1 Cl3 82.05(6) . . ?
O1 Ce1 O2 69.19(7) . . ?
O1 Ce1 O3 142.70(7) . . ?
O1 Ce1 O4 147.60(8) . . ?
O2 Ce1 Cl1 80.71(5) . . ?
O2 Ce1 Cl2 143.29(5) . . ?
O2 Ce1 Cl3 80.44(6) . . ?
O3 Ce1 Cl1 118.55(6) . . ?
O3 Ce1 Cl2 79.93(6) . . ?
O3 Ce1 Cl3 78.49(6) . . ?
O3 Ce1 O2 136.65(8) . . ?
O4 Ce1 Cl1 78.55(5) . . ?
O4 Ce1 Cl2 128.31(6) . . ?
O4 Ce1 Cl3 101.81(6) . . ?
O4 Ce1 O2 79.65(7) . . ?
O4 Ce1 O3 68.31(7) . . ?
O1 P1 C48 114.41(13) . . ?
O1 P1 C49 111.99(14) . . ?
O1 P1 C55 107.42(14) . . ?
C49 P1 C48 107.22(15) . . ?
C49 P1 C55 109.25(15) . . ?
C55 P1 C48 106.33(14) . . ?
O2 P2 C31 110.11(14) . . ?
O2 P2 C37 111.87(14) . . ?
O2 P2 C43 115.94(14) . . ?
C31 P2 C43 107.04(15) . . ?
C37 P2 C31 107.52(15) . . ?
C37 P2 C43 103.84(14) . . ?
O3 P3 C18 114.71(15) . . ?
O3 P3 C19 114.14(15) . . ?
O3 P3 C25 109.01(17) . . ?
C19 P3 C18 107.42(16) . . ?
C19 P3 C25 104.75(18) . . ?
C25 P3 C18 106.06(16) . . ?
O4 P4 C1 111.15(14) . . ?
O4 P4 C7 110.75(14) . . ?
O4 P4 C13 112.50(14) . . ?
C1 P4 C7 108.75(15) . . ?
C1 P4 C13 105.98(15) . . ?
C7 P4 C13 107.49(15) . . ?
P1 O1 Ce1 156.93(13) . . ?
P2 O2 Ce1 149.72(13) . . ?
P3 O3 Ce1 140.25(13) . . ?
P4 O4 Ce1 160.14(14) . . ?
C2 C1 P4 123.5(3) . . ?
C2 C1 C6 119.2(3) . . ?
C6 C1 P4 117.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P4 118.0(3) . . ?
C8 C7 C12 120.4(3) . . ?
C12 C7 P4 121.6(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P4 115.5(3) . . ?
C14 C13 C18 119.6(3) . . ?
C18 C13 P4 124.8(2) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 P3 125.8(2) . . ?
C17 C18 P3 116.4(3) . . ?
C17 C18 C13 117.8(3) . . ?
C20 C19 P3 122.4(3) . . ?
C20 C19 C24 119.8(3) . . ?
C24 C19 P3 117.2(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P3 121.7(4) . . ?
C30 C25 P3 118.7(4) . . ?
C30 C25 C26 119.6(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 118.9(6) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 P2 116.8(3) . . ?
C32 C31 C36 119.8(3) . . ?
C36 C31 P2 123.3(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 118.2(3) . . ?
C38 C37 C42 119.8(3) . . ?
C42 C37 P2 122.0(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 120.3 . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 H42 120.3 . . ?
C44 C43 P2 115.8(2) . . ?
C44 C43 C48 118.3(3) . . ?
C48 C43 P2 125.6(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.1(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(3) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.1(3) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 P1 125.3(2) . . ?
C47 C48 P1 116.2(2) . . ?
C47 C48 C43 118.5(3) . . ?
C50 C49 P1 117.4(3) . . ?
C54 C49 P1 122.8(2) . . ?
C54 C49 C50 119.8(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C56 C55 P1 124.4(3) . . ?
C56 C55 C60 119.8(3) . . ?
C60 C55 P1 115.7(2) . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.7(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0(3) . . ?
C59 C60 H60 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C49 C50 C51 178.5(3) . . . . ?
P1 C49 C54 C53 -178.3(2) . . . . ?
P1 C55 C56 C57 -179.4(3) . . . . ?
P1 C55 C60 C59 179.9(3) . . . . ?
P2 C31 C32 C33 -177.9(3) . . . . ?
P2 C31 C36 C35 177.9(3) . . . . ?
P2 C37 C38 C39 179.1(3) . . . . ?
P2 C37 C42 C41 -178.6(2) . . . . ?
P2 C43 C44 C45 -171.4(3) . . . . ?
P2 C43 C48 P1 -10.2(4) . . . . ?
P2 C43 C48 C47 171.3(2) . . . . ?
P3 C19 C20 C21 169.0(3) . . . . ?
P3 C19 C24 C23 -169.1(3) . . . . ?
P3 C25 C26 C27 178.1(5) . . . . ?
P3 C25 C30 C29 -176.5(4) . . . . ?
P4 C1 C2 C3 -178.6(3) . . . . ?
P4 C1 C6 C5 179.2(3) . . . . ?
P4 C7 C8 C9 177.4(3) . . . . ?
P4 C7 C12 C11 -175.9(3) . . . . ?
P4 C13 C14 C15 -175.7(3) . . . . ?
P4 C13 C18 P3 -3.5(4) . . . . ?
P4 C13 C18 C17 177.2(3) . . . . ?
O1 P1 C48 C43 -44.8(3) . . . . ?
O1 P1 C48 C47 133.8(2) . . . . ?
O1 P1 C49 C50 -27.5(3) . . . . ?
O1 P1 C49 C54 150.9(3) . . . . ?
O1 P1 C55 C56 143.8(3) . . . . ?
O1 P1 C55 C60 -33.7(3) . . . . ?
O2 P2 C31 C32 39.7(3) . . . . ?
O2 P2 C31 C36 -137.5(3) . . . . ?
O2 P2 C37 C38 12.6(3) . . . . ?
O2 P2 C37 C42 -167.2(2) . . . . ?
O2 P2 C43 C44 -141.7(2) . . . . ?
O2 P2 C43 C48 44.8(3) . . . . ?
O3 P3 C18 C13 -58.6(3) . . . . ?
O3 P3 C18 C17 120.7(3) . . . . ?
O3 P3 C19 C20 151.6(3) . . . . ?
O3 P3 C19 C24 -37.5(3) . . . . ?
O3 P3 C25 C26 151.6(4) . . . . ?
O3 P3 C25 C30 -28.9(4) . . . . ?
O4 P4 C1 C2 -135.0(3) . . . . ?
O4 P4 C1 C6 44.5(3) . . . . ?
O4 P4 C7 C8 5.6(3) . . . . ?
O4 P4 C7 C12 -176.4(3) . . . . ?
O4 P4 C13 C14 -159.3(3) . . . . ?
O4 P4 C13 C18 23.2(3) . . . . ?
C1 P4 O4 Ce1 -57.0(4) . . . . ?
C1 P4 C7 C8 -116.8(3) . . . . ?
C1 P4 C7 C12 61.2(3) . . . . ?
C1 P4 C13 C14 -37.6(3) . . . . ?
C1 P4 C13 C18 144.9(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C6 C1 C2 C3 1.9(6) . . . . ?
C7 P4 O4 Ce1 -178.0(4) . . . . ?
C7 P4 C1 C2 -12.8(4) . . . . ?
C7 P4 C1 C6 166.7(3) . . . . ?
C7 P4 C13 C14 78.5(3) . . . . ?
C7 P4 C13 C18 -99.0(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C11 2.0(5) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C7 -1.6(6) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
C13 P4 O4 Ce1 61.7(4) . . . . ?
C13 P4 C1 C2 102.5(3) . . . . ?
C13 P4 C1 C6 -78.0(3) . . . . ?
C13 P4 C7 C8 128.9(3) . . . . ?
C13 P4 C7 C12 -53.1(3) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C14 C13 C18 P3 179.1(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C16 C17 C18 P3 179.2(3) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C18 P3 O3 Ce1 85.6(2) . . . . ?
C18 P3 C19 C20 23.2(3) . . . . ?
C18 P3 C19 C24 -165.9(3) . . . . ?
C18 P3 C25 C26 -84.4(4) . . . . ?
C18 P3 C25 C30 95.1(4) . . . . ?
C18 C13 C14 C15 1.9(5) . . . . ?
C19 P3 O3 Ce1 -39.0(3) . . . . ?
C19 P3 C18 C13 69.5(3) . . . . ?
C19 P3 C18 C17 -111.2(3) . . . . ?
C19 P3 C25 C26 29.1(4) . . . . ?
C19 P3 C25 C30 -151.4(3) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C19 C24 C23 2.1(6) . . . . ?
C20 C21 C22 C23 2.7(6) . . . . ?
C21 C22 C23 C24 -2.2(7) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 -1.6(6) . . . . ?
C25 P3 O3 Ce1 -155.7(2) . . . . ?
C25 P3 C18 C13 -179.0(3) . . . . ?
C25 P3 C18 C17 0.4(3) . . . . ?
C25 P3 C19 C20 -89.3(3) . . . . ?
C25 P3 C19 C24 81.6(3) . . . . ?
C25 C26 C27 C28 -0.8(10) . . . . ?
C26 C25 C30 C29 3.0(7) . . . . ?
C26 C27 C28 C29 1.3(11) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C25 -2.6(9) . . . . ?
C30 C25 C26 C27 -1.3(8) . . . . ?
C31 P2 O2 Ce1 -100.4(3) . . . . ?
C31 P2 C37 C38 -108.4(3) . . . . ?
C31 P2 C37 C42 71.8(3) . . . . ?
C31 P2 C43 C44 -18.4(3) . . . . ?
C31 P2 C43 C48 168.1(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C31 C36 C35 0.8(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
C37 P2 O2 Ce1 140.1(3) . . . . ?
C37 P2 C31 C32 161.8(3) . . . . ?
C37 P2 C31 C36 -15.4(3) . . . . ?
C37 P2 C43 C44 95.1(3) . . . . ?
C37 P2 C43 C48 -78.4(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 1.6(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C40 C41 C42 C37 -0.9(5) . . . . ?
C42 C37 C38 C39 -1.1(5) . . . . ?
C43 P2 O2 Ce1 21.3(3) . . . . ?
C43 P2 C31 C32 -87.1(3) . . . . ?
C43 P2 C31 C36 95.6(3) . . . . ?
C43 P2 C37 C38 138.4(3) . . . . ?
C43 P2 C37 C42 -41.4(3) . . . . ?
C43 C44 C45 C46 -0.8(5) . . . . ?
C44 C43 C48 P1 176.4(2) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C44 C45 C46 C47 -1.4(5) . . . . ?
C45 C46 C47 C48 1.9(5) . . . . ?
C46 C47 C48 P1 -178.8(2) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C48 P1 O1 Ce1 23.8(4) . . . . ?
C48 P1 C49 C50 -153.8(2) . . . . ?
C48 P1 C49 C54 24.6(3) . . . . ?
C48 P1 C55 C56 -93.3(3) . . . . ?
C48 P1 C55 C60 89.2(3) . . . . ?
C48 C43 C44 C45 2.6(5) . . . . ?
C49 P1 O1 Ce1 -98.5(4) . . . . ?
C49 P1 C48 C43 80.1(3) . . . . ?
C49 P1 C48 C47 -101.4(3) . . . . ?
C49 P1 C55 C56 22.1(3) . . . . ?
C49 P1 C55 C60 -155.4(2) . . . . ?
C49 C50 C51 C52 -0.7(5) . . . . ?
C50 C49 C54 C53 0.1(5) . . . . ?
C50 C51 C52 C53 1.2(5) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C54 C49 C50 C51 0.1(5) . . . . ?
C55 P1 O1 Ce1 141.6(3) . . . . ?
C55 P1 C48 C43 -163.2(3) . . . . ?
C55 P1 C48 C47 15.4(3) . . . . ?
C55 P1 C49 C50 91.4(3) . . . . ?
C55 P1 C49 C54 -90.2(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C55 C60 C59 2.3(5) . . . . ?
C56 C57 C58 C59 2.1(6) . . . . ?
C57 C58 C59 C60 -1.8(6) . . . . ?
C58 C59 C60 C55 -0.4(5) . . . . ?
C60 C55 C56 C57 -2.0(5) . . . . ?

_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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.685
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yrc111314_ybcl-thf
_database_code_depnum_ccdc_archive 'CCDC 2157485'
loop_
_audit_author_name
_audit_author_address
'Ji-Dong Leng'
;Guangzhou University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_yrc111314_ybcl-thf  
;
PROBLEM: D-H Bond Without Acceptor  O6       --H6B      .     Please Check 
RESPONSE: This alert is generated because of two possible reasons. Firstly, 
the H atom H6B could be disordered. Secondly, the H-bond acceptor could be 
highly disordered water molecule, which could not be modelled properly.
;
# end Validation Reply Form
_audit_creation_date             2022-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H48 Cl2 O4 P4 Yb, Cl H0.783 O0.392, C4 H8 O, 1.608(H2 O)'
_chemical_formula_sum            'C64 H60 Cl3 O7 P4 Yb'
_chemical_formula_weight         1344.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C124 H122 Cl4 O20 P8 Yb2 '
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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.50187(5)
_cell_length_b                   14.30058(5)
_cell_length_c                   15.59805(6)
_cell_angle_alpha                91.4607(3)
_cell_angle_beta                 101.8219(3)
_cell_angle_gamma                95.1610(3)
_cell_volume                     2932.928(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67410
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.4700
_cell_measurement_theta_min      2.8810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.081
_diffrn_reflns_theta_min         2.897
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -33.00   0.50    0.05    --  -46.37 -23.00 145.00  104
  2  ω    -61.00  30.00   0.50    0.05    --  -46.37  23.00 -49.00  182
  3  ω    -16.00  42.00   0.50    0.05    --   46.37 -23.00 145.00  116
  4  ω     33.00  74.00   0.50    0.05    --   46.37  23.00 -49.00   82
  5  ω    -64.00 -38.00   0.50    0.10    -- -102.00  23.00 -49.00   52
  6  ω   -156.00-131.00   0.50    0.10    -- -102.00 -23.00 145.00   50
  7  ω     39.00  65.00   0.50    0.10    --  107.00 -23.00 145.00   52
  8  ω    135.00 176.00   0.50    0.10    --  107.00  23.00 -49.00   82
  9  ω    -94.00 -11.00   0.50    0.05    --  -46.37 125.00  30.00  166
 10  ω    -57.00 -32.00   0.50    0.05    --  -46.37 -42.00   5.67   50
 11  ω     62.00  88.00   0.50    0.05    --   46.37  57.00-120.00   52
 12  ω     23.00  68.00   0.50    0.05    --   46.37  77.00-150.00   90
 13  ω     23.00 115.00   0.50    0.05    --   46.37  77.00  90.00  184
 14  ω     23.00  76.00   0.50    0.05    --   46.37  77.00 150.00  106
 15  ω     23.00  69.00   0.50    0.05    --   46.37  77.00  60.00   92
 16  ω     23.00  82.00   0.50    0.05    --   46.37  77.00 -90.00  118
 17  ω     77.00 111.00   0.50    0.05    --   46.37  37.00  30.00   68
 18  ω     34.00  88.00   0.50    0.05    --   46.37  37.00-180.00  108
 19  ω     24.00 101.00   0.50    0.05    --   46.37  77.00 -60.00  154
 20  ω     23.00 117.00   0.50    0.05    --   46.37  77.00 -30.00  188
 21  ω     30.00  58.00   0.50    0.05    --   46.37  57.00-120.00   56
 22  ω     23.00  48.00   0.50    0.05    --   46.37  77.00  30.00   50
 23  ω     78.00 116.00   0.50    0.05    --   46.37  77.00 150.00   76
 24  ω     30.00  63.00   0.50    0.05    --   46.37  57.00  60.00   66
 25  ω     75.00 100.00   0.50    0.05    --   46.37  77.00-150.00   50
 26  ω     74.00 111.00   0.50    0.05    --   46.37  77.00  60.00   74
 27  ω     15.00  92.00   0.50    0.05    --   46.37-125.00  60.00  154
 28  ω     32.00  71.00   0.50    0.05    --   46.37  37.00  30.00   78
 29  ω   -146.00 -83.00   0.50    0.10    -- -102.00 -66.00 147.93  126
 30  ω   -145.00 -83.00   0.50    0.10    -- -102.00 -64.00 113.96  124
 31  ω   -128.00 -78.00   0.50    0.10    -- -102.00 -76.00-175.21  100
 32  ω   -154.00 -78.00   0.50    0.10    -- -102.00 -76.00 -24.35  152
 33  ω   -131.00 -85.00   0.50    0.10    -- -102.00 -58.00 114.24   92
 34  ω   -174.00-137.00   0.50    0.10    -- -102.00 -76.00-175.21   74
 35  ω   -173.00-132.00   0.50    0.10    -- -102.00 -63.00-159.86   82
 36  ω   -126.00-100.00   0.50    0.10    -- -102.00  77.00  90.00   52
 37  ω    -80.00 -37.00   0.50    0.10    -- -102.00  77.00  90.00   86
 38  ω   -171.00 -79.00   0.50    0.10    -- -102.00 -74.00-136.82  184
 39  ω   -174.00-109.00   0.50    0.10    -- -102.00 -76.00  28.85  130
 40  ω   -105.00 -78.00   0.50    0.10    -- -102.00 -77.00 120.00   54
 41  ω   -174.00-127.00   0.50    0.10    -- -102.00 -77.00 120.00   94
 42  ω   -104.00 -75.00   0.50    0.10    -- -102.00 -83.00-111.32   58
 43  ω   -169.00 -78.00   0.50    0.10    -- -102.00 -76.00 108.87  182
 44  ω   -174.00-113.00   0.50    0.10    -- -102.00 -83.00-111.32  122
 45  ω   -143.00 -78.00   0.50    0.10    -- -102.00 -77.00 -98.86  130
 46  ω   -175.00 -79.00   0.50    0.10    -- -102.00 -74.00 -15.79  192
 47  ω   -106.00 -78.00   0.50    0.10    -- -102.00 -78.00  17.63   56
 48  ω   -155.00-123.00   0.50    0.10    -- -102.00 -77.00  90.00   64
 49  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -73.00 171.63   50
 50  ω   -116.00 -80.00   0.50    0.10    -- -102.00 -72.00-165.31   72
 51  ω   -169.00 -78.00   0.50    0.10    -- -102.00 -77.00 -30.00  182
 52  ω   -104.00 -78.00   0.50    0.10    -- -102.00 -77.00  90.00   52
 53  ω   -101.00 -76.00   0.50    0.10    -- -102.00 -81.00 107.15   50
 54  ω   -103.00 -75.00   0.50    0.10    -- -102.00 -83.00 -73.17   56
 55  ω   -174.00-149.00   0.50    0.10    -- -102.00 -77.00 -98.86   50
 56  ω   -175.00-142.00   0.50    0.10    -- -102.00 -72.00-165.31   66
 57  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00-150.00   50
 58  ω   -104.00 -78.00   0.50    0.10    -- -102.00 -76.00  28.85   52
 59  ω   -126.00 -79.00   0.50    0.10    -- -102.00 -74.00 -75.26   94
 60  ω   -119.00 -83.00   0.50    0.10    -- -102.00 -65.00-122.30   72
 61  ω   -173.00 -78.00   0.50    0.10    -- -102.00 -77.00 -60.00  190
 62  ω   -141.00 -84.00   0.50    0.10    -- -102.00 -61.00 -60.00  114
 63  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00 -90.00   50
 64  ω   -109.00 -84.00   0.50    0.10    -- -102.00 -63.00-159.86   50
 65  ω   -141.00 -83.00   0.50    0.10    -- -102.00 -65.00  68.59  116
 66  ω   -168.00-142.00   0.50    0.10    -- -102.00 -82.00-115.94   52
 67  ω   -101.00 -76.00   0.50    0.10    -- -102.00 -82.00-115.94   50
 68  ω   -138.00 -79.00   0.50    0.10    -- -102.00 -74.00 139.03  118
 69  ω   -157.00 -79.00   0.50    0.10    -- -102.00 -77.00  60.00  156
 70  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -74.00 -50.24   50
 71  ω   -174.00-149.00   0.50    0.10    -- -102.00 -77.00-150.00   50
 72  ω   -103.00 -78.00   0.50    0.10    -- -102.00 -77.00   0.00   50
 73  ω   -108.00 -83.00   0.50    0.10    -- -102.00 -64.00  26.12   50
 74  ω   -169.00-143.00   0.50    0.10    -- -102.00 -64.00  26.12   52
 75  ω   -175.00 -80.00   0.50    0.10    -- -102.00 -73.00  49.99  190
 76  ω   -166.00-135.00   0.50    0.10    -- -102.00 -74.00 -75.26   62
 77  ω    -79.00 -30.00   0.50    0.10    -- -102.00 125.00-120.00   98
 78  ω   -116.00 -90.00   0.50    0.10    -- -102.00 125.00-120.00   52
 79  ω   -117.00 -76.00   0.50    0.10    -- -102.00 -81.00   9.75   82
 80  ω   -117.00 -35.00   0.50    0.10    -- -102.00 125.00   0.00  164
 81  ω   -104.00 -79.00   0.50    0.10    -- -102.00 -74.00 163.99   50
 82  ω   -105.00 -80.00   0.50    0.10    -- -102.00 -75.00 151.81   50
 83  ω   -113.00 -76.00   0.50    0.10    -- -102.00 -82.00  74.64   74
 84  ω     94.00 131.00   0.50    0.10    --  107.00 -77.00  30.00   74
 85  ω     58.00  87.00   0.50    0.10    --  107.00 -77.00  30.00   58
 86  ω     38.00 106.00   0.50    0.10    --  107.00 -94.00 -60.00  136
 87  ω     51.00 123.00   0.50    0.10    --  107.00-133.00-109.10  144
 88  ω     63.00 113.00   0.50    0.10    --  107.00-125.00-180.00  100
 89  ω     39.00 101.00   0.50    0.10    --  107.00 -94.00 150.00  124
 90  ω     39.00 115.00   0.50    0.10    --  107.00-125.00 120.00  152
 91  ω     35.00 107.00   0.50    0.10    --  107.00 -94.00-120.00  144
;
_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      0.0660964000
_diffrn_orient_matrix_UB_12      0.0865071000
_diffrn_orient_matrix_UB_13      -0.0208448000
_diffrn_orient_matrix_UB_21      0.0768964000
_diffrn_orient_matrix_UB_22      -0.0645936000
_diffrn_orient_matrix_UB_23      -0.0232993000
_diffrn_orient_matrix_UB_31      -0.0586272000
_diffrn_orient_matrix_UB_32      -0.0082353000
_diffrn_orient_matrix_UB_33      -0.0960494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11701
_reflns_number_total             11944
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.251
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+7.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(O7B)=Sof(H7BA)=Sof(H7BB)=1-FVAR(1)
 Sof(O7A)=Sof(H3A)=Sof(H7A)=FVAR(1)
4.a Free rotating group:
 O7A(H3A,H7A), O6(H6A,H6B), O7B(H7BA,H7BB)
4.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
  C60(H60)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.21075(2) 0.46858(2) 0.77655(2) 0.01578(6) Uani 1 1 d . . . . .
Cl1 Cl 0.20962(6) 0.35209(5) 0.89768(5) 0.02487(15) Uani 1 1 d . . . . .
Cl2 Cl 0.02551(5) 0.50385(5) 0.75662(5) 0.02624(15) Uani 1 1 d . . . . .
P1 P 0.43111(5) 0.38231(5) 0.72430(5) 0.01726(14) Uani 1 1 d . . . . .
P2 P 0.19411(6) 0.25987(5) 0.63605(5) 0.01891(15) Uani 1 1 d . . . . .
P3 P 0.26055(6) 0.68397(5) 0.66896(5) 0.01749(14) Uani 1 1 d . . . . .
P4 P 0.25086(6) 0.69151(5) 0.89586(5) 0.01967(15) Uani 1 1 d . . . . .
O1 O 0.36850(15) 0.44253(14) 0.76847(13) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.18374(16) 0.35746(14) 0.67011(14) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.24297(16) 0.58378(14) 0.69245(14) 0.0205(4) Uani 1 1 d . . . . .
O4 O 0.25805(17) 0.59098(15) 0.86956(14) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.5620(2) 0.4176(2) 0.7747(2) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5816(3) 0.4650(2) 0.8568(2) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.528630 0.471905 0.885550 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6794(3) 0.5018(3) 0.8955(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.692289 0.532242 0.950590 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7582(3) 0.4931(2) 0.8520(2) 0.0315(7) Uani 1 1 d . . . . .
H4 H 0.823711 0.518513 0.877610 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7397(2) 0.4468(3) 0.7708(2) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.792786 0.441613 0.741797 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6422(2) 0.4079(2) 0.7320(2) 0.0264(7) Uani 1 1 d . . . . .
H6 H 0.630346 0.375612 0.677810 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4156(2) 0.3954(2) 0.6086(2) 0.0200(6) Uani 1 1 d . . . . .
C8 C 0.3714(2) 0.4732(2) 0.5704(2) 0.0210(6) Uani 1 1 d . . . . .
H8 H 0.350773 0.518488 0.604944 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3587(2) 0.4823(2) 0.4805(2) 0.0244(6) Uani 1 1 d . . . . .
H9 H 0.328350 0.533404 0.454688 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3910(2) 0.4157(2) 0.4293(2) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.382646 0.422402 0.369133 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4361(2) 0.3386(2) 0.4675(2) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.458387 0.294376 0.432891 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4478(2) 0.3279(2) 0.5568(2) 0.0224(6) Uani 1 1 d . . . . .
H12 H 0.476871 0.276042 0.582238 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4010(2) 0.2574(2) 0.7352(2) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.4781(2) 0.2076(2) 0.7793(2) 0.0246(6) Uani 1 1 d . . . . .
H14 H 0.541213 0.239295 0.803575 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4626(3) 0.1109(2) 0.7877(2) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.515161 0.078634 0.817317 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3702(3) 0.0635(2) 0.7523(2) 0.0314(7) Uani 1 1 d . . . . .
H16 H 0.359776 -0.000974 0.758275 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2916(3) 0.1116(2) 0.7074(2) 0.0271(7) Uani 1 1 d . . . . .
H17 H 0.229180 0.078468 0.683325 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3043(2) 0.2085(2) 0.6977(2) 0.0209(6) Uani 1 1 d . . . . .
C19 C 0.1952(2) 0.2583(2) 0.5212(2) 0.0231(6) Uani 1 1 d . . . . .
C20 C 0.1484(3) 0.3273(3) 0.4709(2) 0.0294(7) Uani 1 1 d . . . . .
H20 H 0.126346 0.377871 0.497917 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1348(3) 0.3205(3) 0.3800(2) 0.0392(9) Uani 1 1 d . . . . .
H21 H 0.103236 0.366228 0.346098 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1685(3) 0.2451(3) 0.3404(2) 0.0400(9) Uani 1 1 d . . . . .
H22 H 0.158747 0.240311 0.279634 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2162(3) 0.1774(3) 0.3896(2) 0.0367(8) Uani 1 1 d . . . . .
H23 H 0.239542 0.127922 0.362010 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2297(3) 0.1827(2) 0.4807(2) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.261286 0.136635 0.514153 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0850(2) 0.1813(2) 0.6457(2) 0.0229(6) Uani 1 1 d . . . . .
C26 C 0.0207(3) 0.1352(2) 0.5724(2) 0.0270(7) Uani 1 1 d . . . . .
H26 H 0.035963 0.140844 0.517144 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0664(3) 0.0807(2) 0.5825(3) 0.0319(7) Uani 1 1 d . . . . .
H27 H -0.109674 0.049955 0.533841 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0888(3) 0.0721(2) 0.6643(3) 0.0326(8) Uani 1 1 d . . . . .
H28 H -0.147278 0.035620 0.670535 0.039 Uiso 1 1 calc R U . . .
C29 C -0.0251(3) 0.1174(2) 0.7375(3) 0.0307(7) Uani 1 1 d . . . . .
H29 H -0.040596 0.110886 0.792588 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0617(3) 0.1723(2) 0.7284(2) 0.0264(7) Uani 1 1 d . . . . .
H30 H 0.104396 0.203032 0.777364 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2160(2) 0.6883(2) 0.5531(2) 0.0214(6) Uani 1 1 d . . . . .
C32 C 0.2695(3) 0.7344(2) 0.4963(2) 0.0270(7) Uani 1 1 d . . . . .
H32 H 0.332405 0.767678 0.518121 0.032 Uiso 1 1 calc R U . . .
C33 C 0.2281(3) 0.7302(2) 0.4071(2) 0.0323(8) Uani 1 1 d . . . . .
H33 H 0.263029 0.761131 0.368872 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1346(3) 0.6800(3) 0.3750(2) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.107035 0.677531 0.315195 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0820(3) 0.6336(3) 0.4309(2) 0.0349(8) Uani 1 1 d . . . . .
H35 H 0.019651 0.599616 0.408480 0.042 Uiso 1 1 calc R U . . .
C36 C 0.1216(3) 0.6376(3) 0.5199(2) 0.0294(7) Uani 1 1 d . . . . .
H36 H 0.085874 0.606779 0.557568 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3913(2) 0.7294(2) 0.70015(19) 0.0207(6) Uani 1 1 d . . . . .
C38 C 0.4625(2) 0.6733(2) 0.7447(2) 0.0230(6) Uani 1 1 d . . . . .
H38 H 0.442590 0.611953 0.756827 0.028 Uiso 1 1 calc R U . . .
C39 C 0.5635(3) 0.7097(3) 0.7707(2) 0.0294(7) Uani 1 1 d . . . . .
H39 H 0.611340 0.672691 0.800585 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5931(3) 0.8013(3) 0.7521(2) 0.0333(8) Uani 1 1 d . . . . .
H40 H 0.660775 0.825442 0.769788 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5224(3) 0.8571(3) 0.7075(2) 0.0335(8) Uani 1 1 d . . . . .
H41 H 0.542955 0.918017 0.694558 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4213(3) 0.8221(2) 0.6821(2) 0.0274(7) Uani 1 1 d . . . . .
H42 H 0.373488 0.859860 0.653367 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1907(2) 0.7627(2) 0.7215(2) 0.0201(6) Uani 1 1 d . . . . .
C44 C 0.1423(3) 0.8293(2) 0.6682(2) 0.0266(7) Uani 1 1 d . . . . .
H44 H 0.146214 0.829114 0.609386 0.032 Uiso 1 1 calc R U . . .
C45 C 0.0888(3) 0.8954(3) 0.7004(3) 0.0382(9) Uani 1 1 d . . . . .
H45 H 0.059007 0.940256 0.664093 0.046 Uiso 1 1 calc R U . . .
C46 C 0.0805(5) 0.8939(4) 0.7864(3) 0.0650(17) Uani 1 1 d . . . . .
H46 H 0.043142 0.936809 0.808452 0.078 Uiso 1 1 calc R U . . .
C47 C 0.1276(4) 0.8286(3) 0.8404(3) 0.0546(14) Uani 1 1 d . . . . .
H47 H 0.121047 0.828714 0.898610 0.066 Uiso 1 1 calc R U . . .
C48 C 0.1843(3) 0.7627(2) 0.8109(2) 0.0257(7) Uani 1 1 d . . . . .
C49 C 0.3769(3) 0.7492(2) 0.9324(2) 0.0273(7) Uani 1 1 d . . . . .
C50 C 0.4027(4) 0.8437(3) 0.9202(3) 0.0460(10) Uani 1 1 d . . . . .
H50 H 0.353744 0.880648 0.892018 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5019(5) 0.8822(4) 0.9504(4) 0.0719(18) Uani 1 1 d . . . . .
H51 H 0.519824 0.944873 0.941287 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5741(4) 0.8286(5) 0.9939(3) 0.0718(19) Uani 1 1 d . . . . .
H52 H 0.640191 0.855522 1.015094 0.086 Uiso 1 1 calc R U . . .
C53 C 0.5494(3) 0.7363(5) 1.0059(3) 0.0577(14) Uani 1 1 d . . . . .
H53 H 0.598606 0.700320 1.035350 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4505(3) 0.6954(3) 0.9744(2) 0.0371(8) Uani 1 1 d . . . . .
H54 H 0.434164 0.631928 0.981548 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1845(2) 0.6951(2) 0.9843(2) 0.0218(6) Uani 1 1 d . . . . .
C56 C 0.2209(3) 0.7507(2) 1.0605(2) 0.0242(6) Uani 1 1 d . . . . .
H56 H 0.282468 0.787782 1.067680 0.029 Uiso 1 1 calc R U . . .
C57 C 0.1646(3) 0.7506(2) 1.1266(2) 0.0284(7) Uani 1 1 d . . . . .
H57 H 0.188746 0.787443 1.177858 0.034 Uiso 1 1 calc R U . . .
C58 C 0.0732(3) 0.6957(2) 1.1152(2) 0.0287(7) Uani 1 1 d . . . . .
H58 H 0.035513 0.696273 1.158867 0.034 Uiso 1 1 calc R U . . .
C59 C 0.0366(3) 0.6394(3) 1.0394(2) 0.0291(7) Uani 1 1 d . . . . .
H59 H -0.024972 0.602342 1.032592 0.035 Uiso 1 1 calc R U . . .
C60 C 0.0920(3) 0.6388(2) 0.9738(2) 0.0265(7) Uani 1 1 d . . . . .
H60 H 0.068004 0.600998 0.923089 0.032 Uiso 1 1 calc R U . . .
Cl3 Cl 0.67118(11) 0.07172(11) 0.70021(13) 0.0789(4) Uani 1 1 d . . . . .
O7A O 0.5619(3) 0.0792(3) 0.5862(3) 0.0077(13) Uiso 0.392(8) 1 d G . P A 1
H3A H 0.594682 0.094959 0.637811 0.012 Uiso 0.392(8) 1 d G U P A 1
H7A H 0.601858 0.048078 0.563870 0.012 Uiso 0.392(8) 1 d G U P A 1
O5 O 0.1493(4) 0.0913(6) 1.1312(4) 0.126(2) Uani 1 1 d . . . . .
C61 C 0.1459(6) 0.1688(5) 1.0744(5) 0.084(2) Uani 1 1 d . . . . .
H61A H 0.211821 0.204917 1.083212 0.100 Uiso 1 1 calc R U . . .
H61B H 0.095923 0.209907 1.084906 0.100 Uiso 1 1 calc R U . . .
C62 C 0.1174(8) 0.1250(6) 0.9860(5) 0.133(4) Uani 1 1 d . . . . .
H62A H 0.043995 0.117827 0.966523 0.160 Uiso 1 1 calc R U . . .
H62B H 0.146297 0.163462 0.945184 0.160 Uiso 1 1 calc R U . . .
C63 C 0.1553(9) 0.0377(5) 0.9902(6) 0.127(4) Uani 1 1 d . . . . .
H63A H 0.101697 -0.010641 0.964206 0.152 Uiso 1 1 calc R U . . .
H63B H 0.209208 0.037216 0.957611 0.152 Uiso 1 1 calc R U . . .
C64 C 0.1918(8) 0.0200(6) 1.0755(10) 0.149(5) Uani 1 1 d . . . . .
H64A H 0.265561 0.027960 1.088751 0.178 Uiso 1 1 calc R U . . .
H64B H 0.169553 -0.043786 1.087519 0.178 Uiso 1 1 calc R U . . .
O6 O 0.3227(3) 0.9693(2) 0.5174(2) 0.0524(8) Uani 1 1 d G . . . .
H6A H 0.381813 0.997346 0.535539 0.079 Uiso 1 1 d G U . . .
H6B H 0.291389 0.966041 0.559405 0.079 Uiso 1 1 d G U . . .
O7B O 0.4852(5) 0.1064(4) 0.5566(4) 0.0570(18) Uani 0.608(8) 1 d G . P A 2
H7BA H 0.545770 0.095534 0.578732 0.086 Uiso 0.608(8) 1 d G U P A 2
H7BB H 0.448578 0.071188 0.583390 0.086 Uiso 0.608(8) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 Cl1 2.5520(7) . ?
Yb1 Cl2 2.5541(7) . ?
Yb1 O1 2.223(2) . ?
Yb1 O2 2.220(2) . ?
Yb1 O3 2.200(2) . ?
Yb1 O4 2.206(2) . ?
P1 O1 1.507(2) . ?
P1 C1 1.801(3) . ?
P1 C7 1.790(3) . ?
P1 C13 1.816(3) . ?
P2 O2 1.509(2) . ?
P2 C18 1.823(3) . ?
P2 C19 1.793(3) . ?
P2 C25 1.805(3) . ?
P3 O3 1.498(2) . ?
P3 C31 1.788(3) . ?
P3 C37 1.789(3) . ?
P3 C43 1.814(3) . ?
P4 O4 1.502(2) . ?
P4 C48 1.829(3) . ?
P4 C49 1.797(4) . ?
P4 C55 1.795(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.397(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(4) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 C18 1.428(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(4) . ?
C19 C20 1.392(5) . ?
C19 C24 1.401(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(5) . ?
C25 C30 1.397(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(4) . ?
C31 C36 1.401(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(4) . ?
C37 C42 1.404(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.398(4) . ?
C43 C48 1.414(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.384(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C49 C50 1.393(5) . ?
C49 C54 1.380(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.359(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(4) . ?
C55 C60 1.401(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.400(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.390(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(5) . ?
C60 H60 0.9300 . ?
Cl3 H3A 1.3382 . ?
O7A H3A 0.8497 . ?
O7A H7A 0.8500 . ?
O5 C61 1.434(9) . ?
O5 C64 1.545(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.462(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.389(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.360(14) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O6 H6A 0.8494 . ?
O6 H6B 0.8497 . ?
O7B H7BA 0.8500 . ?
O7B H7BB 0.8499 . ?

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
Cl1 Yb1 Cl2 97.35(3) . . ?
O1 Yb1 Cl1 91.45(6) . . ?
O1 Yb1 Cl2 169.74(6) . . ?
O2 Yb1 Cl1 94.04(6) . . ?
O2 Yb1 Cl2 95.87(6) . . ?
O2 Yb1 O1 78.18(8) . . ?
O3 Yb1 Cl1 166.98(6) . . ?
O3 Yb1 Cl2 91.15(6) . . ?
O3 Yb1 O1 81.14(7) . . ?
O3 Yb1 O2 94.89(8) . . ?
O3 Yb1 O4 76.47(8) . . ?
O4 Yb1 Cl1 93.58(6) . . ?
O4 Yb1 Cl2 90.22(6) . . ?
O4 Yb1 O1 94.51(8) . . ?
O4 Yb1 O2 169.56(8) . . ?
O1 P1 C1 106.16(13) . . ?
O1 P1 C7 114.55(13) . . ?
O1 P1 C13 112.95(13) . . ?
C1 P1 C13 110.55(14) . . ?
C7 P1 C1 108.22(14) . . ?
C7 P1 C13 104.38(14) . . ?
O2 P2 C18 113.06(13) . . ?
O2 P2 C19 111.13(14) . . ?
O2 P2 C25 110.14(13) . . ?
C19 P2 C18 110.97(14) . . ?
C19 P2 C25 105.38(15) . . ?
C25 P2 C18 105.75(14) . . ?
O3 P3 C31 107.23(13) . . ?
O3 P3 C37 112.54(14) . . ?
O3 P3 C43 112.86(13) . . ?
C31 P3 C37 110.74(15) . . ?
C31 P3 C43 107.52(14) . . ?
C37 P3 C43 105.88(14) . . ?
O4 P4 C48 116.35(14) . . ?
O4 P4 C49 109.05(15) . . ?
O4 P4 C55 109.41(14) . . ?
C49 P4 C48 106.85(16) . . ?
C55 P4 C48 106.05(14) . . ?
C55 P4 C49 108.90(15) . . ?
P1 O1 Yb1 144.14(13) . . ?
P2 O2 Yb1 151.73(13) . . ?
P3 O3 Yb1 156.09(13) . . ?
P4 O4 Yb1 150.58(14) . . ?
C2 C1 P1 117.5(2) . . ?
C6 C1 P1 123.0(2) . . ?
C6 C1 C2 119.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 119.9(2) . . ?
C12 C7 P1 119.9(2) . . ?
C12 C7 C8 120.2(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 117.4(2) . . ?
C14 C13 C18 119.3(3) . . ?
C18 C13 P1 123.2(2) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 P2 126.3(2) . . ?
C17 C18 P2 115.8(2) . . ?
C17 C18 C13 117.9(3) . . ?
C20 C19 P2 118.4(3) . . ?
C20 C19 C24 120.2(3) . . ?
C24 C19 P2 120.8(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C26 C25 P2 121.8(3) . . ?
C26 C25 C30 119.9(3) . . ?
C30 C25 P2 118.2(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C32 C31 P3 125.0(3) . . ?
C32 C31 C36 120.0(3) . . ?
C36 C31 P3 115.0(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P3 119.7(2) . . ?
C38 C37 C42 120.3(3) . . ?
C42 C37 P3 120.0(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P3 115.8(2) . . ?
C44 C43 C48 119.0(3) . . ?
C48 C43 P3 125.2(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.5(4) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 P4 127.2(2) . . ?
C47 C48 P4 115.1(3) . . ?
C47 C48 C43 117.5(3) . . ?
C50 C49 P4 123.4(3) . . ?
C54 C49 P4 117.0(3) . . ?
C54 C49 C50 119.6(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(5) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(5) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.0(4) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 P4 122.8(3) . . ?
C56 C55 C60 120.1(3) . . ?
C60 C55 P4 117.0(2) . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.7(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.9(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.8(3) . . ?
C59 C60 H60 120.1 . . ?
H3A O7A H7A 104.5 . . ?
C61 O5 C64 99.1(5) . . ?
O5 C61 H61A 110.9 . . ?
O5 C61 H61B 110.9 . . ?
O5 C61 C62 104.5(6) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.9 . . ?
C62 C61 H61B 110.9 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 C61 106.8(6) . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 C62 109.1(7) . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
O5 C64 H64A 110.4 . . ?
O5 C64 H64B 110.4 . . ?
C63 C64 O5 106.5(7) . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
H6A O6 H6B 109.5 . . ?
H7BA O7B H7BB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -174.0(3) . . . . ?
P1 C1 C6 C5 172.3(3) . . . . ?
P1 C7 C8 C9 -179.3(2) . . . . ?
P1 C7 C12 C11 -179.6(2) . . . . ?
P1 C13 C14 C15 -177.5(3) . . . . ?
P1 C13 C18 P2 -1.8(4) . . . . ?
P1 C13 C18 C17 177.4(2) . . . . ?
P2 C19 C20 C21 -170.7(3) . . . . ?
P2 C19 C24 C23 171.0(3) . . . . ?
P2 C25 C26 C27 -175.4(2) . . . . ?
P2 C25 C30 C29 175.8(2) . . . . ?
P3 C31 C32 C33 178.0(3) . . . . ?
P3 C31 C36 C35 -177.8(3) . . . . ?
P3 C37 C38 C39 -178.4(2) . . . . ?
P3 C37 C42 C41 179.2(3) . . . . ?
P3 C43 C44 C45 -178.1(3) . . . . ?
P3 C43 C48 P4 4.9(5) . . . . ?
P3 C43 C48 C47 179.7(4) . . . . ?
P4 C49 C50 C51 -179.9(3) . . . . ?
P4 C49 C54 C53 -178.7(3) . . . . ?
P4 C55 C56 C57 179.5(2) . . . . ?
P4 C55 C60 C59 -179.2(3) . . . . ?
O1 P1 C1 C2 19.9(3) . . . . ?
O1 P1 C1 C6 -153.6(3) . . . . ?
O1 P1 C7 C8 16.5(3) . . . . ?
O1 P1 C7 C12 -163.6(2) . . . . ?
O1 P1 C13 C14 -118.3(2) . . . . ?
O1 P1 C13 C18 64.5(3) . . . . ?
O2 P2 C18 C13 -35.9(3) . . . . ?
O2 P2 C18 C17 144.9(2) . . . . ?
O2 P2 C19 C20 -25.0(3) . . . . ?
O2 P2 C19 C24 163.5(3) . . . . ?
O2 P2 C25 C26 118.9(3) . . . . ?
O2 P2 C25 C30 -56.7(3) . . . . ?
O3 P3 C31 C32 -132.9(3) . . . . ?
O3 P3 C31 C36 44.6(3) . . . . ?
O3 P3 C37 C38 -2.6(3) . . . . ?
O3 P3 C37 C42 179.4(2) . . . . ?
O3 P3 C43 C44 -136.2(2) . . . . ?
O3 P3 C43 C48 45.5(3) . . . . ?
O4 P4 C48 C43 -40.8(4) . . . . ?
O4 P4 C48 C47 144.3(3) . . . . ?
O4 P4 C49 C50 146.8(3) . . . . ?
O4 P4 C49 C54 -33.0(3) . . . . ?
O4 P4 C55 C56 130.8(3) . . . . ?
O4 P4 C55 C60 -49.3(3) . . . . ?
C1 P1 O1 Yb1 -176.0(2) . . . . ?
C1 P1 C7 C8 -101.7(3) . . . . ?
C1 P1 C7 C12 78.2(3) . . . . ?
C1 P1 C13 C14 0.5(3) . . . . ?
C1 P1 C13 C18 -176.7(2) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C7 P1 O1 Yb1 64.7(2) . . . . ?
C7 P1 C1 C2 143.4(3) . . . . ?
C7 P1 C1 C6 -30.2(3) . . . . ?
C7 P1 C13 C14 116.7(2) . . . . ?
C7 P1 C13 C18 -60.6(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C13 P1 O1 Yb1 -54.7(3) . . . . ?
C13 P1 C1 C2 -102.9(3) . . . . ?
C13 P1 C1 C6 83.5(3) . . . . ?
C13 P1 C7 C8 140.6(2) . . . . ?
C13 P1 C7 C12 -39.6(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C18 P2 -179.0(2) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 P2 179.4(3) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C18 P2 O2 Yb1 -25.5(3) . . . . ?
C18 P2 C19 C20 -151.8(3) . . . . ?
C18 P2 C19 C24 36.8(3) . . . . ?
C18 P2 C25 C26 -118.6(3) . . . . ?
C18 P2 C25 C30 65.8(3) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C19 P2 O2 Yb1 -151.0(3) . . . . ?
C19 P2 C18 C13 89.7(3) . . . . ?
C19 P2 C18 C17 -89.4(3) . . . . ?
C19 P2 C25 C26 -1.1(3) . . . . ?
C19 P2 C25 C30 -176.6(2) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C19 -0.7(5) . . . . ?
C24 C19 C20 C21 0.9(5) . . . . ?
C25 P2 O2 Yb1 92.6(3) . . . . ?
C25 P2 C18 C13 -156.5(3) . . . . ?
C25 P2 C18 C17 24.4(3) . . . . ?
C25 P2 C19 C20 94.2(3) . . . . ?
C25 P2 C19 C24 -77.3(3) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C31 P3 O3 Yb1 -149.3(3) . . . . ?
C31 P3 C37 C38 -122.6(2) . . . . ?
C31 P3 C37 C42 59.4(3) . . . . ?
C31 P3 C43 C44 -18.2(3) . . . . ?
C31 P3 C43 C48 163.5(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C37 P3 O3 Yb1 88.7(3) . . . . ?
C37 P3 C31 C32 -9.8(3) . . . . ?
C37 P3 C31 C36 167.8(2) . . . . ?
C37 P3 C43 C44 100.3(3) . . . . ?
C37 P3 C43 C48 -78.0(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C37 C42 C41 1.1(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C37 -1.4(5) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C43 P3 O3 Yb1 -31.1(4) . . . . ?
C43 P3 C31 C32 105.5(3) . . . . ?
C43 P3 C31 C36 -77.0(3) . . . . ?
C43 P3 C37 C38 121.2(3) . . . . ?
C43 P3 C37 C42 -56.9(3) . . . . ?
C43 C44 C45 C46 -2.0(7) . . . . ?
C44 C43 C48 P4 -173.3(3) . . . . ?
C44 C43 C48 C47 1.4(5) . . . . ?
C44 C45 C46 C47 1.8(9) . . . . ?
C45 C46 C47 C48 0.0(10) . . . . ?
C46 C47 C48 P4 173.8(5) . . . . ?
C46 C47 C48 C43 -1.6(8) . . . . ?
C48 P4 O4 Yb1 -13.2(3) . . . . ?
C48 P4 C49 C50 20.3(3) . . . . ?
C48 P4 C49 C54 -159.6(3) . . . . ?
C48 P4 C55 C56 -103.0(3) . . . . ?
C48 P4 C55 C60 76.9(3) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C49 P4 O4 Yb1 -134.1(3) . . . . ?
C49 P4 C48 C43 81.2(3) . . . . ?
C49 P4 C48 C47 -93.7(4) . . . . ?
C49 P4 C55 C56 11.7(3) . . . . ?
C49 P4 C55 C60 -168.4(2) . . . . ?
C49 C50 C51 C52 -1.5(7) . . . . ?
C50 C49 C54 C53 1.4(5) . . . . ?
C50 C51 C52 C53 1.5(8) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C52 C53 C54 C49 -1.4(6) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
C55 P4 O4 Yb1 106.9(3) . . . . ?
C55 P4 C48 C43 -162.7(3) . . . . ?
C55 P4 C48 C47 22.4(4) . . . . ?
C55 P4 C49 C50 -93.8(3) . . . . ?
C55 P4 C49 C54 86.3(3) . . . . ?
C55 C56 C57 C58 -0.3(5) . . . . ?
C56 C55 C60 C59 0.7(5) . . . . ?
C56 C57 C58 C59 0.7(5) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C58 C59 C60 C55 -0.3(5) . . . . ?
C60 C55 C56 C57 -0.5(5) . . . . ?
O5 C61 C62 C63 -29.9(10) . . . . ?
C61 O5 C64 C63 -32.4(9) . . . . ?
C61 C62 C63 C64 8.3(12) . . . . ?
C62 C63 C64 O5 15.1(11) . . . . ?
C64 O5 C61 C62 36.2(9) . . . . ?

_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 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.681
_exptl_crystal_preparation       'Magnetic properties'
