#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:40:29 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127111
loop_
_publ_author_name
'Borah, Aditya'
'Dey, Sourav'
'Gupta, Sandeep K.'
'Walawalkar, Mrinalini G.'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Enhancing the barrier height for Yb(III) single-ion magnets by modulating
 axial ligand fields.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11879
_journal_page_last               11882
_journal_paper_doi               10.1039/d0cc01370f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C72 H60 Br0.47 Cl0.62 I0.91 O4 P4 Yb, C2 H6 O, 3(I)'
_chemical_formula_sum            'C74 H66 Br0.47 Cl0.62 I3.91 O5 P4 Yb'
_chemical_formula_weight         1884.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-08 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                89.738(2)
_cell_angle_beta                 84.044(2)
_cell_angle_gamma                80.5880(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9941(2)
_cell_length_b                   15.4903(3)
_cell_length_c                   17.7810(4)
_cell_measurement_reflns_used    27283
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.1170
_cell_measurement_theta_min      2.1730
_cell_volume                     3781.72(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            121805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.519
_diffrn_source                   'four-circle diffractometer'
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14849
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0606
_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+4.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11579
_reflns_number_total             14849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01370f2.cif
_cod_data_source_block           Yb_3
_cod_depositor_comments
'Adding full bibliography for 7127109--7127111.cif.'
_cod_database_code               7127111
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.44560(2) 0.78204(2) 0.23930(2) 0.04882(11) Uani 1 1 d . . . . .
Br1 Br 0.4596(7) 0.7771(7) 0.0755(5) 0.103(4) Uani 0.469(8) 1 d . . P . .
I1 I 0.4561(3) 0.7827(3) 0.0714(2) 0.0597(7) Uani 0.531(8) 1 d . . P . .
Cl1 Cl 0.4308(15) 0.7820(13) 0.3861(7) 0.075(3) Uani 0.622(3) 1 d . . P . .
I2 I 0.4323(6) 0.7728(6) 0.4069(3) 0.0726(11) Uani 0.378(3) 1 d . . P . .
P1 P 0.64961(12) 0.60095(11) 0.21167(11) 0.0602(4) Uani 1 1 d . . . . .
P2 P 0.27616(13) 0.62575(11) 0.26776(11) 0.0600(4) Uani 1 1 d . . . . .
P3 P 0.24617(11) 0.96860(10) 0.23322(10) 0.0538(4) Uani 1 1 d . . . . .
P4 P 0.61399(12) 0.93767(11) 0.25716(10) 0.0581(4) Uani 1 1 d . . . . .
O1 O 0.5630(3) 0.6711(3) 0.2321(2) 0.0632(11) Uani 1 1 d . . . . .
O2 O 0.3390(3) 0.6930(3) 0.2427(2) 0.0595(11) Uani 1 1 d . . . . .
O3 O 0.3209(3) 0.8889(2) 0.2394(2) 0.0566(10) Uani 1 1 d . . . . .
O4 O 0.5449(3) 0.8767(3) 0.2411(2) 0.0613(11) Uani 1 1 d . . . . .
C4AA C 0.8017(6) 0.6554(5) 0.0145(3) 0.142(4) Uani 1 1 d G U . . .
H4AA H 0.8041 0.6421 -0.0378 0.170 Uiso 1 1 calc R U . . .
C5AA C 0.7392(5) 0.6188(4) 0.0666(3) 0.114(3) Uani 1 1 d G U . . .
H5AA H 0.6990 0.5806 0.0499 0.136 Uiso 1 1 calc R U . . .
C2AA C 0.7357(4) 0.6383(3) 0.1432(3) 0.0700(18) Uani 1 1 d G U . . .
C0AA C 0.7946(5) 0.6943(5) 0.1676(3) 0.131(4) Uani 1 1 d G U . . .
H0AA H 0.7922 0.7076 0.2200 0.157 Uiso 1 1 calc R U . . .
C1AA C 0.8571(5) 0.7308(5) 0.1155(5) 0.178(6) Uani 1 1 d G U . . .
H1AA H 0.8973 0.7691 0.1322 0.214 Uiso 1 1 calc R U . . .
C3AA C 0.8606(5) 0.7114(5) 0.0389(4) 0.138(4) Uani 1 1 d G U . . .
H3AA H 0.9032 0.7363 0.0033 0.166 Uiso 1 1 calc R U . . .
C7 C 0.6138(5) 0.5080(4) 0.1712(4) 0.0712(18) Uani 1 1 d . U . . .
C8 C 0.5372(7) 0.5192(6) 0.1279(5) 0.096(2) Uani 1 1 d . U . . .
H8 H 0.5018 0.5761 0.1219 0.115 Uiso 1 1 calc R U . . .
C9 C 0.5108(10) 0.4478(9) 0.0927(6) 0.132(4) Uani 1 1 d . U . . .
H9 H 0.4557 0.4558 0.0648 0.158 Uiso 1 1 calc R U . . .
C10 C 0.5636(11) 0.3669(9) 0.0982(8) 0.155(5) Uani 1 1 d . U . . .
H10 H 0.5487 0.3186 0.0717 0.186 Uiso 1 1 calc R U . . .
C1 C 0.6383(10) 0.3560(7) 0.1422(9) 0.157(5) Uani 1 1 d . U . . .
H1 H 0.6729 0.2988 0.1485 0.188 Uiso 1 1 calc R U . . .
C12 C 0.6648(7) 0.4251(5) 0.1777(6) 0.115(3) Uani 1 1 d . U . . .
H12 H 0.7186 0.4158 0.2070 0.138 Uiso 1 1 calc R U . . .
C13 C 0.7082(6) 0.5690(4) 0.2953(5) 0.077(2) Uani 1 1 d . U . . .
C14 C 0.6539(7) 0.5902(5) 0.3648(5) 0.093(2) Uani 1 1 d . U . . .
H14 H 0.5881 0.6187 0.3677 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6991(10) 0.5683(6) 0.4296(6) 0.131(4) Uani 1 1 d . U . . .
H15 H 0.6638 0.5826 0.4777 0.157 Uiso 1 1 calc R U . . .
C16 C 0.7916(13) 0.5274(8) 0.4255(8) 0.173(6) Uani 1 1 d . U . . .
H16 H 0.8195 0.5105 0.4709 0.208 Uiso 1 1 calc R U . . .
C17 C 0.8462(11) 0.5095(8) 0.3582(9) 0.171(6) Uani 1 1 d . U . . .
H17 H 0.9125 0.4830 0.3570 0.205 Uiso 1 1 calc R U . . .
C18 C 0.8054(8) 0.5297(7) 0.2909(7) 0.129(4) Uani 1 1 d . U . . .
H18 H 0.8428 0.5171 0.2434 0.154 Uiso 1 1 calc R U . . .
C19 C 0.2107(5) 0.6004(4) 0.1909(4) 0.0694(18) Uani 1 1 d . U . . .
C20 C 0.1290(7) 0.5614(7) 0.2005(6) 0.122(4) Uani 1 1 d . U . . .
H20 H 0.1031 0.5474 0.2497 0.147 Uiso 1 1 calc R U . . .
C21 C 0.0843(8) 0.5425(8) 0.1375(7) 0.136(4) Uani 1 1 d . U . . .
H21 H 0.0299 0.5127 0.1440 0.163 Uiso 1 1 calc R U . . .
C22 C 0.1165(8) 0.5654(7) 0.0682(6) 0.119(3) Uani 1 1 d . U . . .
H22 H 0.0822 0.5555 0.0266 0.143 Uiso 1 1 calc R U . . .
C23 C 0.1976(8) 0.6027(6) 0.0569(5) 0.107(3) Uani 1 1 d . U . . .
H23 H 0.2214 0.6167 0.0071 0.128 Uiso 1 1 calc R U . . .
C24 C 0.2466(7) 0.6206(5) 0.1180(5) 0.088(2) Uani 1 1 d . U . . .
H24 H 0.3039 0.6463 0.1100 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1914(5) 0.6659(4) 0.3478(4) 0.0606(16) Uani 1 1 d . U . . .
C26 C 0.1421(5) 0.6093(5) 0.3926(4) 0.075(2) Uani 1 1 d . U . . .
H26 H 0.1512 0.5487 0.3800 0.090 Uiso 1 1 calc R U . . .
C27 C 0.0804(5) 0.6417(5) 0.4548(5) 0.083(2) Uani 1 1 d . U . . .
H27 H 0.0467 0.6037 0.4856 0.099 Uiso 1 1 calc R U . . .
C28 C 0.0676(5) 0.7306(6) 0.4724(5) 0.083(2) Uani 1 1 d . U . . .
H28 H 0.0259 0.7530 0.5159 0.099 Uiso 1 1 calc R U . . .
C29 C 0.1148(5) 0.7862(5) 0.4274(5) 0.081(2) Uani 1 1 d . U . . .
H29 H 0.1048 0.8469 0.4391 0.098 Uiso 1 1 calc R U . . .
C30 C 0.1763(5) 0.7534(5) 0.3653(4) 0.0688(18) Uani 1 1 d . U . . .
H30 H 0.2088 0.7918 0.3341 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3475(5) 0.5276(4) 0.2977(4) 0.0686(17) Uani 1 1 d . U . . .
C32 C 0.4005(6) 0.5329(5) 0.3563(6) 0.098(3) Uani 1 1 d . U . . .
H32 H 0.3980 0.5877 0.3809 0.118 Uiso 1 1 calc R U . . .
C33 C 0.4583(7) 0.4597(6) 0.3807(6) 0.111(3) Uani 1 1 d . U . . .
H33 H 0.4938 0.4643 0.4228 0.133 Uiso 1 1 calc R U . . .
C34 C 0.4650(7) 0.3817(6) 0.3457(7) 0.116(3) Uani 1 1 d . U . . .
H34 H 0.5047 0.3313 0.3630 0.140 Uiso 1 1 calc R U . . .
C35 C 0.4128(9) 0.3760(6) 0.2839(7) 0.124(3) Uani 1 1 d . U . . .
H35 H 0.4176 0.3217 0.2581 0.149 Uiso 1 1 calc R U . . .
C36 C 0.3547(7) 0.4488(5) 0.2602(6) 0.097(2) Uani 1 1 d . U . . .
H36 H 0.3193 0.4450 0.2179 0.117 Uiso 1 1 calc R U . . .
C37 C 0.3000(5) 1.0565(4) 0.1889(4) 0.0612(16) Uani 1 1 d . U . . .
C38 C 0.3779(5) 1.0359(5) 0.1343(4) 0.0661(17) Uani 1 1 d . U . . .
H38 H 0.4032 0.9764 0.1218 0.079 Uiso 1 1 calc R U . . .
C39 C 0.4188(6) 1.1017(5) 0.0981(5) 0.085(2) Uani 1 1 d . U . . .
H39 H 0.4735 1.0880 0.0614 0.102 Uiso 1 1 calc R U . . .
C40 C 0.3800(7) 1.1879(6) 0.1155(6) 0.098(3) Uani 1 1 d . U . . .
H40 H 0.4071 1.2336 0.0897 0.117 Uiso 1 1 calc R U . . .
C41 C 0.3032(7) 1.2076(6) 0.1693(6) 0.107(3) Uani 1 1 d . U . . .
H41 H 0.2773 1.2671 0.1811 0.128 Uiso 1 1 calc R U . . .
C42 C 0.2622(5) 1.1423(5) 0.2071(5) 0.083(2) Uani 1 1 d . U . . .
H42 H 0.2089 1.1564 0.2451 0.100 Uiso 1 1 calc R U . . .
C43 C 0.1543(5) 0.9469(5) 0.1763(4) 0.0639(16) Uani 1 1 d . U . . .
C44 C 0.0865(5) 1.0130(5) 0.1514(5) 0.078(2) Uani 1 1 d . U . . .
H44 H 0.0881 1.0719 0.1651 0.094 Uiso 1 1 calc R U . . .
C45 C 0.0159(6) 0.9954(7) 0.1069(6) 0.101(3) Uani 1 1 d . U . . .
H45 H -0.0298 1.0419 0.0901 0.122 Uiso 1 1 calc R U . . .
C46 C 0.0126(6) 0.9107(7) 0.0875(5) 0.103(3) Uani 1 1 d . U . . .
H46 H -0.0361 0.8980 0.0578 0.124 Uiso 1 1 calc R U . . .
C47 C 0.0802(6) 0.8435(6) 0.1111(5) 0.096(3) Uani 1 1 d . U . . .
H47 H 0.0781 0.7846 0.0976 0.116 Uiso 1 1 calc R U . . .
C48 C 0.1520(5) 0.8625(5) 0.1551(4) 0.0729(19) Uani 1 1 d . U . . .
H48 H 0.1994 0.8164 0.1703 0.088 Uiso 1 1 calc R U . . .
C49 C 0.1909(5) 1.0049(4) 0.3256(4) 0.0596(16) Uani 1 1 d . U . . .
C50 C 0.0924(6) 1.0373(5) 0.3413(5) 0.088(2) Uani 1 1 d . U . . .
H50 H 0.0500 1.0417 0.3025 0.106 Uiso 1 1 calc R U . . .
C51 C 0.0573(7) 1.0631(7) 0.4146(6) 0.107(3) Uani 1 1 d . U . . .
H51 H -0.0103 1.0840 0.4263 0.129 Uiso 1 1 calc R U . . .
C52 C 0.1172(8) 1.0594(6) 0.4701(5) 0.103(3) Uani 1 1 d . U . . .
H52 H 0.0919 1.0795 0.5197 0.124 Uiso 1 1 calc R U . . .
C53 C 0.2133(8) 1.0269(7) 0.4548(5) 0.116(3) Uani 1 1 d . U . . .
H53 H 0.2558 1.0242 0.4934 0.140 Uiso 1 1 calc R U . . .
C54 C 0.2483(6) 0.9982(6) 0.3832(5) 0.090(2) Uani 1 1 d . U . . .
H54 H 0.3149 0.9726 0.3733 0.108 Uiso 1 1 calc R U . . .
C55 C 0.7195(5) 0.8794(5) 0.2955(4) 0.0685(18) Uani 1 1 d . U . . .
C56 C 0.7067(6) 0.8157(5) 0.3494(5) 0.089(2) Uani 1 1 d . U . . .
H56 H 0.6431 0.8043 0.3657 0.107 Uiso 1 1 calc R U . . .
C57 C 0.7877(8) 0.7683(6) 0.3794(6) 0.116(3) Uani 1 1 d . U . . .
H57 H 0.7795 0.7259 0.4173 0.139 Uiso 1 1 calc R U . . .
C58 C 0.8782(8) 0.7838(8) 0.3538(8) 0.129(4) Uani 1 1 d . U . . .
H58 H 0.9330 0.7495 0.3729 0.155 Uiso 1 1 calc R U . . .
C59 C 0.8936(7) 0.8468(8) 0.3017(7) 0.125(3) Uani 1 1 d . U . . .
H59 H 0.9577 0.8574 0.2864 0.150 Uiso 1 1 calc R U . . .
C60 C 0.8125(6) 0.8959(6) 0.2707(6) 0.099(3) Uani 1 1 d . U . . .
H60 H 0.8214 0.9393 0.2339 0.119 Uiso 1 1 calc R U . . .
C63 C 0.5395(6) 1.0869(5) 0.4479(3) 0.171(5) Uani 1 1 d G U . . .
H63 H 0.5601 1.0888 0.4971 0.205 Uiso 1 1 calc R U . . .
C62 C 0.5880(5) 1.0243(4) 0.3955(4) 0.144(4) Uani 1 1 d G U . . .
H62 H 0.6417 0.9834 0.4088 0.173 Uiso 1 1 calc R U . . .
C61 C 0.5579(4) 1.0216(3) 0.3236(3) 0.0681(17) Uani 1 1 d G U . . .
C66 C 0.4793(4) 1.0814(4) 0.3041(3) 0.106(3) Uani 1 1 d G U . . .
H66 H 0.4588 1.0796 0.2550 0.127 Uiso 1 1 calc R U . . .
C65 C 0.4309(4) 1.1441(4) 0.3565(4) 0.116(3) Uani 1 1 d G U . . .
H65 H 0.3772 1.1850 0.3432 0.140 Uiso 1 1 calc R U . . .
C64 C 0.4610(5) 1.1468(4) 0.4284(3) 0.124(4) Uani 1 1 d G U . . .
H64 H 0.4278 1.1896 0.4643 0.148 Uiso 1 1 calc R U . . .
C67 C 0.6584(4) 0.9871(5) 0.1725(4) 0.0637(16) Uani 1 1 d . U . . .
C68 C 0.6737(6) 0.9369(6) 0.1065(5) 0.088(2) Uani 1 1 d . U . . .
H68 H 0.6539 0.8811 0.1062 0.105 Uiso 1 1 calc R U . . .
C69 C 0.7175(7) 0.9681(8) 0.0421(5) 0.113(3) Uani 1 1 d . U . . .
H69 H 0.7307 0.9325 -0.0024 0.136 Uiso 1 1 calc R U . . .
C70 C 0.7426(7) 1.0495(8) 0.0408(6) 0.113(3) Uani 1 1 d . U . . .
H70 H 0.7707 1.0710 -0.0050 0.136 Uiso 1 1 calc R U . . .
C71 C 0.7280(7) 1.0991(6) 0.1031(7) 0.120(4) Uani 1 1 d . U . . .
H71 H 0.7468 1.1553 0.1020 0.145 Uiso 1 1 calc R U . . .
C72 C 0.6852(6) 1.0685(5) 0.1700(5) 0.092(2) Uani 1 1 d . U . . .
H72 H 0.6744 1.1043 0.2143 0.111 Uiso 1 1 calc R U . . .
I3 I 1.0767(6) 0.7281(8) 0.8724(8) 0.150(3) Uani 0.4 1 d . U P . .
I4 I 0.9694(8) 0.6917(9) 0.7467(9) 0.114(2) Uani 0.4 1 d . U P . .
I5 I 0.8412(9) 0.6733(8) 0.6175(7) 0.126(2) Uani 0.4 1 d . U P . .
I3A I 1.0626(12) 0.7128(13) 0.8684(7) 0.151(4) Uani 0.3 1 d . U P . .
I4A I 0.9612(11) 0.6889(8) 0.7404(10) 0.104(3) Uani 0.3 1 d . U P . .
I5A I 0.8666(9) 0.6527(9) 0.6234(11) 0.121(2) Uani 0.3 1 d . U P . .
I3B I 1.0600(15) 0.6989(11) 0.8502(8) 0.201(4) Uani 0.3 1 d . U P . .
I4B I 0.9483(11) 0.6795(10) 0.7197(7) 0.119(2) Uani 0.3 1 d . U P . .
I5B I 0.8407(12) 0.6593(10) 0.5974(6) 0.117(2) Uani 0.3 1 d . U P . .
C73 C 0.7177(11) 0.3038(9) 0.3925(12) 0.286(11) Uani 1 1 d D U . A 1
H73A H 0.6858 0.3460 0.3579 0.429 Uiso 1 1 calc R U . A 1
H73B H 0.6695 0.2907 0.4331 0.429 Uiso 1 1 calc R U . A 1
H73C H 0.7688 0.3288 0.4143 0.429 Uiso 1 1 calc R U . A 1
C74 C 0.763(2) 0.2200(12) 0.3491(16) 0.353(16) Uani 1 1 d D U . A 1
O11 O 0.8162(8) 0.1342(9) 0.3493(8) 0.246(6) Uani 1 1 d D U . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O4 93.07(16) . . ?
O1 Yb1 O2 90.13(16) . . ?
O4 Yb1 O2 176.12(15) . . ?
O1 Yb1 O3 175.14(15) . . ?
O4 Yb1 O3 90.51(15) . . ?
O2 Yb1 O3 86.43(15) . . ?
O1 Yb1 Cl1 91.9(4) . . ?
O4 Yb1 Cl1 88.6(5) . . ?
O2 Yb1 Cl1 89.1(5) . . ?
O3 Yb1 Cl1 91.5(4) . . ?
O1 Yb1 Br1 87.5(2) . . ?
O4 Yb1 Br1 93.1(2) . . ?
O2 Yb1 Br1 89.2(2) . . ?
O3 Yb1 Br1 89.0(2) . . ?
Cl1 Yb1 Br1 178.2(5) . . ?
O1 Yb1 I2 89.5(2) . . ?
O4 Yb1 I2 90.0(2) . . ?
O2 Yb1 I2 87.8(2) . . ?
O3 Yb1 I2 93.8(2) . . ?
Cl1 Yb1 I2 2.7(6) . . ?
Br1 Yb1 I2 175.8(3) . . ?
O1 Yb1 I1 89.27(15) . . ?
O4 Yb1 I1 92.56(14) . . ?
O2 Yb1 I1 89.68(13) . . ?
O3 Yb1 I1 87.29(14) . . ?
Cl1 Yb1 I1 178.3(5) . . ?
Br1 Yb1 I1 1.9(3) . . ?
I2 Yb1 I1 177.19(19) . . ?
O1 P1 C7 110.9(3) . . ?
O1 P1 C2AA 111.4(3) . . ?
C7 P1 C2AA 106.7(3) . . ?
O1 P1 C13 109.4(3) . . ?
C7 P1 C13 109.5(4) . . ?
C2AA P1 C13 108.9(3) . . ?
O2 P2 C31 111.4(3) . . ?
O2 P2 C25 110.6(3) . . ?
C31 P2 C25 106.3(3) . . ?
O2 P2 C19 109.5(3) . . ?
C31 P2 C19 109.3(4) . . ?
C25 P2 C19 109.7(3) . . ?
O3 P3 C43 111.0(3) . . ?
O3 P3 C49 109.9(3) . . ?
C43 P3 C49 109.6(3) . . ?
O3 P3 C37 111.1(3) . . ?
C43 P3 C37 106.8(3) . . ?
C49 P3 C37 108.3(3) . . ?
O4 P4 C61 111.6(3) . . ?
O4 P4 C67 111.2(3) . . ?
C61 P4 C67 109.1(3) . . ?
O4 P4 C55 111.0(3) . . ?
C61 P4 C55 107.6(3) . . ?
C67 P4 C55 106.0(3) . . ?
P1 O1 Yb1 168.6(3) . . ?
P2 O2 Yb1 162.8(3) . . ?
P3 O3 Yb1 171.8(3) . . ?
P4 O4 Yb1 169.6(3) . . ?
C5AA C4AA C3AA 120.0 . . ?
C2AA C5AA C4AA 120.0 . . ?
C5AA C2AA C0AA 120.0 . . ?
C5AA C2AA P1 121.9(3) . . ?
C0AA C2AA P1 117.9(3) . . ?
C1AA C0AA C2AA 120.0 . . ?
C0AA C1AA C3AA 120.0 . . ?
C1AA C3AA C4AA 120.0 . . ?
C8 C7 C12 118.4(8) . . ?
C8 C7 P1 119.6(6) . . ?
C12 C7 P1 121.8(7) . . ?
C7 C8 C9 120.6(10) . . ?
C10 C9 C8 120.0(12) . . ?
C9 C10 C1 119.1(11) . . ?
C10 C1 C12 121.7(12) . . ?
C1 C12 C7 120.1(11) . . ?
C18 C13 C14 121.3(8) . . ?
C18 C13 P1 121.5(7) . . ?
C14 C13 P1 117.1(6) . . ?
C15 C14 C13 117.7(10) . . ?
C16 C15 C14 121.1(12) . . ?
C15 C16 C17 121.6(12) . . ?
C16 C17 C18 120.2(12) . . ?
C13 C18 C17 118.0(11) . . ?
C20 C19 C24 118.9(8) . . ?
C20 C19 P2 123.5(7) . . ?
C24 C19 P2 117.6(6) . . ?
C19 C20 C21 119.5(9) . . ?
C22 C21 C20 121.2(9) . . ?
C21 C22 C23 120.5(9) . . ?
C22 C23 C24 120.3(9) . . ?
C19 C24 C23 119.4(8) . . ?
C30 C25 C26 119.8(6) . . ?
C30 C25 P2 119.0(5) . . ?
C26 C25 P2 121.2(5) . . ?
C27 C26 C25 119.7(7) . . ?
C26 C27 C28 119.5(7) . . ?
C29 C28 C27 120.6(7) . . ?
C30 C29 C28 119.6(7) . . ?
C25 C30 C29 120.8(7) . . ?
C32 C31 C36 119.4(8) . . ?
C32 C31 P2 118.2(6) . . ?
C36 C31 P2 122.2(7) . . ?
C31 C32 C33 120.7(9) . . ?
C34 C33 C32 120.9(10) . . ?
C33 C34 C35 118.9(9) . . ?
C36 C35 C34 120.0(9) . . ?
C35 C36 C31 120.0(10) . . ?
C42 C37 C38 120.6(7) . . ?
C42 C37 P3 120.8(5) . . ?
C38 C37 P3 118.5(5) . . ?
C39 C38 C37 119.8(7) . . ?
C38 C39 C40 119.7(8) . . ?
C41 C40 C39 120.1(8) . . ?
C40 C41 C42 121.0(8) . . ?
C37 C42 C41 118.8(8) . . ?
C48 C43 C44 118.6(7) . . ?
C48 C43 P3 119.3(5) . . ?
C44 C43 P3 122.1(6) . . ?
C43 C44 C45 121.6(8) . . ?
C46 C45 C44 119.4(8) . . ?
C45 C46 C47 120.0(8) . . ?
C46 C47 C48 119.8(8) . . ?
C43 C48 C47 120.5(7) . . ?
C54 C49 C50 118.7(7) . . ?
C54 C49 P3 118.0(5) . . ?
C50 C49 P3 123.2(6) . . ?
C51 C50 C49 118.5(8) . . ?
C52 C51 C50 121.4(8) . . ?
C51 C52 C53 120.0(9) . . ?
C52 C53 C54 119.1(9) . . ?
C49 C54 C53 122.1(8) . . ?
C56 C55 C60 120.5(7) . . ?
C56 C55 P4 118.5(6) . . ?
C60 C55 P4 121.0(6) . . ?
C55 C56 C57 119.8(9) . . ?
C58 C57 C56 119.3(10) . . ?
C57 C58 C59 122.6(9) . . ?
C58 C59 C60 119.1(10) . . ?
C55 C60 C59 118.7(9) . . ?
C62 C63 C64 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P4 120.9(3) . . ?
C66 C61 P4 119.0(3) . . ?
C61 C66 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C64 C63 120.0 . . ?
C72 C67 C68 118.4(7) . . ?
C72 C67 P4 123.9(6) . . ?
C68 C67 P4 117.4(6) . . ?
C69 C68 C67 119.7(9) . . ?
C70 C69 C68 120.8(10) . . ?
C71 C70 C69 120.6(10) . . ?
C70 C71 C72 119.9(10) . . ?
C67 C72 C71 120.5(9) . . ?
I3B I3 I4 29.8(16) . . ?
I3B I3 I4A 29.6(16) . . ?
I4 I3 I4A 0.6(4) . . ?
I4B I4 I3B 166(3) . . ?
I4B I4 I3A 170(3) . . ?
I3B I4 I3A 4.9(8) . . ?
I4B I4 I5A 5(2) . . ?
I3B I4 I5A 170.7(7) . . ?
I3A I4 I5A 174.2(7) . . ?
I4B I4 I3 174(3) . . ?
I3B I4 I3 8.3(5) . . ?
I3A I4 I3 5.1(6) . . ?
I5A I4 I3 178.9(6) . . ?
I4B I4 I5 12(2) . . ?
I3B I4 I5 175.8(8) . . ?
I3A I4 I5 173.9(6) . . ?
I5A I4 I5 7.6(4) . . ?
I3 I4 I5 173.6(5) . . ?
I4B I5 I4A 2.9(5) . . ?
I4B I5 I4 3.2(5) . . ?
I4A I5 I4 0.7(4) . . ?
I4 I3A I4A 0.9(4) . . ?
I3B I4A I5A 171.5(7) . . ?
I3B I4A I3A 4.6(7) . . ?
I5A I4A I3A 175.3(6) . . ?
I3B I4A I5 177.5(7) . . ?
I5A I4A I5 8.0(4) . . ?
I3A I4A I5 174.7(6) . . ?
I3B I4A I3 7.7(5) . . ?
I5A I4A I3 178.1(6) . . ?
I3A I4A I3 4.8(5) . . ?
I5 I4A I3 173.3(5) . . ?
I5B I5A I4B 160(3) . . ?
I5B I5A I4A 158(3) . . ?
I4B I5A I4A 1.6(5) . . ?
I5B I5A I4 158(3) . . ?
I4B I5A I4 1.4(6) . . ?
I4A I5A I4 0.7(4) . . ?
I3 I3B I4 142(2) . . ?
I3 I3B I4A 143(2) . . ?
I4 I3B I4A 1.1(5) . . ?
I3 I3B I4B 145(2) . . ?
I4 I3B I4B 3.0(6) . . ?
I4A I3B I4B 2.4(4) . . ?
I4 I4B I5A 174(3) . . ?
I4 I4B I5 164(3) . . ?
I5A I4B I5 9.3(5) . . ?
I4 I4B I5B 169(3) . . ?
I5A I4B I5B 4.3(5) . . ?
I5 I4B I5B 5.6(6) . . ?
I4 I4B I3B 11(2) . . ?
I5A I4B I3B 175.1(8) . . ?
I5 I4B I3B 174.3(8) . . ?
I5B I4B I3B 179.1(8) . . ?
I5A I5B I4B 16(2) . . ?
O11 C74 C73 149(2) . . ?
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 O1 2.169(4) . ?
Yb1 O4 2.182(4) . ?
Yb1 O2 2.187(4) . ?
Yb1 O3 2.200(4) . ?
Yb1 Cl1 2.598(12) . ?
Yb1 Br1 2.899(9) . ?
Yb1 I2 2.970(6) . ?
Yb1 I1 2.973(4) . ?
P1 O1 1.504(4) . ?
P1 C7 1.778(7) . ?
P1 C2AA 1.785(4) . ?
P1 C13 1.801(8) . ?
P2 O2 1.508(4) . ?
P2 C31 1.788(7) . ?
P2 C25 1.799(7) . ?
P2 C19 1.801(8) . ?
P3 O3 1.493(4) . ?
P3 C43 1.790(7) . ?
P3 C49 1.793(7) . ?
P3 C37 1.800(7) . ?
P4 O4 1.505(4) . ?
P4 C61 1.786(4) . ?
P4 C67 1.787(7) . ?
P4 C55 1.796(7) . ?
C4AA C5AA 1.3900 . ?
C4AA C3AA 1.3900 . ?
C5AA C2AA 1.3900 . ?
C2AA C0AA 1.3900 . ?
C0AA C1AA 1.3900 . ?
C1AA C3AA 1.3900 . ?
C7 C8 1.372(11) . ?
C7 C12 1.375(11) . ?
C8 C9 1.392(12) . ?
C9 C10 1.356(18) . ?
C10 C1 1.357(19) . ?
C1 C12 1.367(14) . ?
C13 C18 1.390(11) . ?
C13 C14 1.393(11) . ?
C14 C15 1.385(12) . ?
C15 C16 1.340(17) . ?
C16 C17 1.355(18) . ?
C17 C18 1.392(15) . ?
C19 C20 1.374(11) . ?
C19 C24 1.393(10) . ?
C20 C21 1.392(13) . ?
C21 C22 1.334(14) . ?
C22 C23 1.352(13) . ?
C23 C24 1.395(11) . ?
C25 C30 1.369(9) . ?
C25 C26 1.399(9) . ?
C26 C27 1.373(10) . ?
C27 C28 1.392(11) . ?
C28 C29 1.374(11) . ?
C29 C30 1.372(10) . ?
C31 C32 1.350(11) . ?
C31 C36 1.378(10) . ?
C32 C33 1.377(11) . ?
C33 C34 1.347(14) . ?
C34 C35 1.392(15) . ?
C35 C36 1.370(13) . ?
C37 C42 1.375(9) . ?
C37 C38 1.379(9) . ?
C38 C39 1.375(9) . ?
C39 C40 1.380(11) . ?
C40 C41 1.359(12) . ?
C41 C42 1.382(11) . ?
C43 C48 1.369(9) . ?
C43 C44 1.382(9) . ?
C44 C45 1.389(11) . ?
C45 C46 1.368(13) . ?
C46 C47 1.383(12) . ?
C47 C48 1.404(10) . ?
C49 C54 1.359(10) . ?
C49 C50 1.388(9) . ?
C50 C51 1.381(11) . ?
C51 C52 1.354(13) . ?
C52 C53 1.357(13) . ?
C53 C54 1.365(11) . ?
C55 C56 1.393(10) . ?
C55 C60 1.394(11) . ?
C56 C57 1.399(11) . ?
C57 C58 1.360(15) . ?
C58 C59 1.370(15) . ?
C59 C60 1.419(12) . ?
C63 C62 1.3900 . ?
C63 C64 1.3900 . ?
C62 C61 1.3900 . ?
C61 C66 1.3900 . ?
C66 C65 1.3900 . ?
C65 C64 1.3900 . ?
C67 C72 1.372(10) . ?
C67 C68 1.389(10) . ?
C68 C69 1.367(12) . ?
C69 C70 1.362(14) . ?
C70 C71 1.331(14) . ?
C71 C72 1.392(12) . ?
I3 I3B 0.685(18) . ?
I3 I4 2.925(16) . ?
I3 I4A 3.10(3) . ?
I4 I4B 0.634(18) . ?
I4 I3B 2.35(2) . ?
I4 I3A 2.69(2) . ?
I4 I5A 2.862(18) . ?
I4 I5 3.10(2) . ?
I5 I4B 2.485(15) . ?
I5 I4A 2.93(2) . ?
I3A I4A 2.86(3) . ?
I4A I3B 2.53(2) . ?
I4A I5A 2.69(3) . ?
I5A I5B 0.614(17) . ?
I5A I4B 2.232(19) . ?
I3B I4B 2.973(12) . ?
I4B I5B 2.816(11) . ?
C73 C74 1.523(10) . ?
C74 O11 1.415(10) . ?
