#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:32:05 +0200 (mar 06 de oct de 2020) $
#$Revision: 257852 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/94/7059438.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_7059438
loop_
_publ_author_name
'Peng, Guo'
'Chen, Yue'
'Li, Bo'
_publ_section_title
;
 One-dimensional lanthanide coordination polymers supported by
 pentadentate Schiff-base and diphenyl phosphate ligands: single molecule
 magnet behavior and photoluminescence
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7270
_journal_page_last               7276
_journal_paper_doi               10.1039/D0NJ00533A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C83 H76 N10 O17 P3 Yb2, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 N11 O31 P3 Yb2'
_chemical_formula_weight         2281.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.708(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9888(6)
_cell_length_b                   25.3643(10)
_cell_length_c                   28.8567(13)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.91
_cell_volume                     9370.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47242
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       column
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.695
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         17009
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1296P)²+5.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12586
_reflns_number_total             17009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00533a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7059437--7059440.cif.

 Adding full bibliography for 7059437--7059440.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059438
_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   0.581
_shelx_estimated_absorpt_t_max   0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 1.3090(11) 0.1374(5) 0.2879(5) 0.039(3) Uani 1 1 d . . . . .
C2 C 1.3501(11) 0.1004(5) 0.3216(5) 0.039(3) Uani 1 1 d . . . . .
H2A H 1.3672 0.0658 0.3130 0.047 Uiso 1 1 calc R U . . .
C3 C 1.3651(12) 0.1160(5) 0.3684(5) 0.045(4) Uani 1 1 d . . . . .
H3A H 1.3913 0.0914 0.3923 0.054 Uiso 1 1 calc R U . . .
C4 C 1.3430(12) 0.1655(6) 0.3806(6) 0.049(4) Uani 1 1 d . . . . .
H4A H 1.3557 0.1760 0.4126 0.059 Uiso 1 1 calc R U . . .
C5 C 1.3023(10) 0.2005(5) 0.3463(6) 0.041(4) Uani 1 1 d . . . . .
H5A H 1.2848 0.2350 0.3550 0.049 Uiso 1 1 calc R U . . .
C6 C 1.2859(9) 0.1868(5) 0.2994(5) 0.034(3) Uani 1 1 d . . . . .
H6A H 1.2591 0.2117 0.2758 0.041 Uiso 1 1 calc R U . . .
C7 C 1.2661(11) 0.0668(5) 0.1395(5) 0.036(3) Uani 1 1 d D U . . .
C8 C 1.2500(12) 0.0662(6) 0.0912(5) 0.054(4) Uani 1 1 d D U . . .
H8A H 1.2705 0.0949 0.0737 0.065 Uiso 1 1 calc R U . . .
C9 C 1.2019(14) 0.0214(6) 0.0692(7) 0.069(4) Uani 1 1 d D U . . .
H9A H 1.1913 0.0193 0.0358 0.082 Uiso 1 1 calc R U . . .
C10 C 1.1699(13) -0.0193(6) 0.0941(6) 0.065(4) Uani 1 1 d D U . . .
H10A H 1.1361 -0.0493 0.0787 0.078 Uiso 1 1 calc R U . . .
C11 C 1.1880(13) -0.0156(5) 0.1420(6) 0.058(4) Uani 1 1 d D U . . .
H11A H 1.1665 -0.0436 0.1601 0.070 Uiso 1 1 calc R U . . .
C12 C 1.2369(11) 0.0278(5) 0.1646(5) 0.043(3) Uani 1 1 d D U . . .
H12A H 1.2493 0.0297 0.1979 0.051 Uiso 1 1 calc R U . . .
C13 C 1.2374(9) 0.3358(4) 0.2925(4) 0.026(3) Uani 1 1 d . . . . .
C14 C 1.1296(10) 0.3383(6) 0.2820(5) 0.038(3) Uani 1 1 d . . . . .
H14A H 1.0931 0.3340 0.2509 0.046 Uiso 1 1 calc R U . . .
C15 C 1.0775(10) 0.3475(5) 0.3197(5) 0.037(3) Uani 1 1 d . U . . .
H15A H 1.0033 0.3491 0.3143 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1309(12) 0.3544(5) 0.3646(6) 0.046(4) Uani 1 1 d . . . . .
H16A H 1.0936 0.3618 0.3895 0.056 Uiso 1 1 calc R U . . .
C17 C 1.2387(10) 0.3507(5) 0.3738(5) 0.035(3) Uani 1 1 d . . . . .
H17A H 1.2752 0.3538 0.4051 0.042 Uiso 1 1 calc R U . . .
C18 C 1.2928(9) 0.3424(5) 0.3370(5) 0.029(3) Uani 1 1 d . . . . .
H18A H 1.3669 0.3413 0.3425 0.035 Uiso 1 1 calc R U . . .
C19 C 1.2581(9) 0.4077(4) 0.1727(5) 0.028(3) Uani 1 1 d . . . . .
C20 C 1.2998(12) 0.4162(5) 0.1333(6) 0.053(5) Uani 1 1 d . . . . .
H20A H 1.2999 0.3886 0.1110 0.064 Uiso 1 1 calc R U . . .
C21 C 1.3414(13) 0.4639(7) 0.1253(9) 0.077(7) Uani 1 1 d . . . . .
H21A H 1.3631 0.4709 0.0961 0.092 Uiso 1 1 calc R U . . .
C22 C 1.3516(13) 0.5010(6) 0.1588(9) 0.068(6) Uani 1 1 d . . . . .
H22A H 1.3869 0.5328 0.1540 0.082 Uiso 1 1 calc R U . . .
C23 C 1.3132(15) 0.4947(6) 0.1996(8) 0.070(6) Uani 1 1 d . . . . .
H23A H 1.3178 0.5222 0.2222 0.084 Uiso 1 1 calc R U . . .
C24 C 1.2665(11) 0.4460(5) 0.2071(6) 0.044(4) Uani 1 1 d . . . . .
H24A H 1.2411 0.4396 0.2356 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7420(9) 0.2675(6) 0.0816(5) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.7310(10) 0.2122(6) 0.0768(5) 0.038(3) Uani 1 1 d . . . . .
H26A H 0.7324 0.1899 0.1033 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7180(11) 0.1919(7) 0.0312(6) 0.050(4) Uani 1 1 d . . . . .
H27A H 0.7120 0.1549 0.0260 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7139(12) 0.2266(8) -0.0071(6) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.7034 0.2130 -0.0381 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7248(16) 0.2802(10) -0.0001(6) 0.083(7) Uani 1 1 d . . . . .
H29A H 0.7220 0.3028 -0.0265 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7397(11) 0.3018(6) 0.0445(5) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.7479 0.3387 0.0494 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8012(8) 0.3128(5) 0.2552(4) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.7992(9) 0.3627(6) 0.2755(6) 0.042(4) Uani 1 1 d . . . . .
H32A H 0.7957 0.3938 0.2569 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8025(11) 0.3652(8) 0.3236(6) 0.058(5) Uani 1 1 d . . . . .
H33A H 0.7990 0.3987 0.3380 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8109(11) 0.3204(9) 0.3519(6) 0.063(6) Uani 1 1 d . . . . .
H34A H 0.8156 0.3229 0.3850 0.076 Uiso 1 1 calc R U . . .
C35 C 0.8119(10) 0.2734(7) 0.3305(5) 0.050(4) Uani 1 1 d . . . . .
H35A H 0.8155 0.2425 0.3494 0.060 Uiso 1 1 calc R U . . .
C36 C 0.8082(9) 0.2672(5) 0.2826(4) 0.030(3) Uani 1 1 d . . . . .
H36A H 0.8103 0.2332 0.2689 0.036 Uiso 1 1 calc R U . . .
C37 C 0.9684(8) 0.1030(4) 0.1230(4) 0.018(2) Uani 1 1 d . U . . .
C38 C 0.9519(9) 0.0648(4) 0.0879(4) 0.028(3) Uani 1 1 d . . . . .
H38A H 0.9401 0.0293 0.0959 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9527(11) 0.0778(5) 0.0424(5) 0.036(3) Uani 1 1 d . . . . .
H39A H 0.9417 0.0518 0.0184 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9703(10) 0.1313(5) 0.0318(5) 0.031(3) Uani 1 1 d . . . . .
H40A H 0.9691 0.1422 0.0002 0.038 Uiso 1 1 calc R U . . .
C41 C 0.9890(7) 0.1668(4) 0.0678(4) 0.017(2) Uani 1 1 d . . . . .
C42 C 0.9698(8) 0.0896(4) 0.1728(4) 0.019(2) Uani 1 1 d . U . . .
C43 C 1.0086(8) 0.1677(4) 0.2750(4) 0.018(2) Uani 1 1 d . . . . .
C44 C 0.9959(9) 0.1659(5) 0.3245(4) 0.025(3) Uani 1 1 d . . . . .
C45 C 1.0354(11) 0.2081(5) 0.3529(5) 0.035(3) Uani 1 1 d . . . . .
H45A H 1.0714 0.2356 0.3400 0.043 Uiso 1 1 calc R U . . .
C46 C 1.0234(12) 0.2107(5) 0.3986(5) 0.041(3) Uani 1 1 d . . . . .
H46A H 1.0507 0.2401 0.4171 0.049 Uiso 1 1 calc R U . . .
C47 C 0.9730(13) 0.1720(6) 0.4184(5) 0.050(4) Uani 1 1 d . . . . .
H47A H 0.9639 0.1744 0.4503 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9347(17) 0.1287(7) 0.3910(5) 0.068(6) Uani 1 1 d . . . . .
H48A H 0.9001 0.1009 0.4043 0.082 Uiso 1 1 calc R U . . .
C49 C 0.9472(13) 0.1264(6) 0.3445(5) 0.050(4) Uani 1 1 d . . . . .
H49A H 0.9214 0.0968 0.3261 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9596(10) 0.0343(5) 0.1873(5) 0.031(3) Uani 1 1 d . . . . .
H50A H 0.9786 0.0316 0.2216 0.046 Uiso 1 1 calc R U . . .
H50B H 1.0062 0.0119 0.1724 0.046 Uiso 1 1 calc R U . . .
H50C H 0.8873 0.0226 0.1776 0.046 Uiso 1 1 calc R U . . .
C51 C 1.0039(8) 0.2236(4) 0.0582(4) 0.021(2) Uani 1 1 d . . . . .
C52 C 0.9965(8) 0.3332(4) 0.1310(4) 0.014(2) Uani 1 1 d . . . . .
C53 C 0.9870(8) 0.3920(4) 0.1273(4) 0.022(2) Uani 1 1 d . . . . .
C54 C 0.9297(10) 0.4170(4) 0.1568(5) 0.031(3) Uani 1 1 d . . . . .
H54A H 0.8992 0.3974 0.1791 0.037 Uiso 1 1 calc R U . . .
C55 C 0.9169(11) 0.4718(5) 0.1536(5) 0.041(3) Uani 1 1 d . . . . .
H55A H 0.8792 0.4897 0.1744 0.049 Uiso 1 1 calc R U . . .
C56 C 0.9590(11) 0.5000(5) 0.1202(5) 0.039(3) Uani 1 1 d . . . . .
H56A H 0.9461 0.5368 0.1169 0.047 Uiso 1 1 calc R U . . .
C57 C 1.0183(13) 0.4759(5) 0.0923(5) 0.047(4) Uani 1 1 d . . . . .
H57A H 1.0508 0.4960 0.0710 0.056 Uiso 1 1 calc R U . . .
C58 C 1.0315(11) 0.4206(5) 0.0950(5) 0.036(3) Uani 1 1 d . . . . .
H58A H 1.0708 0.4031 0.0747 0.043 Uiso 1 1 calc R U . . .
C59 C 1.0108(12) 0.2425(5) 0.0110(5) 0.035(3) Uani 1 1 d . . . . .
H59A H 1.0251 0.2805 0.0121 0.053 Uiso 1 1 calc R U . . .
H59B H 0.9445 0.2358 -0.0100 0.053 Uiso 1 1 calc R U . . .
H59C H 1.0673 0.2240 -0.0008 0.053 Uiso 1 1 calc R U . . .
C60 C 0.5631(8) 0.2066(4) 0.2928(4) 0.017(2) Uani 1 1 d . U . . .
C61 C 0.5710(9) 0.2100(5) 0.3410(5) 0.031(3) Uani 1 1 d . . . . .
H61A H 0.5796 0.1790 0.3598 0.037 Uiso 1 1 calc R U . . .
C62 C 0.5660(9) 0.2605(5) 0.3624(4) 0.029(3) Uani 1 1 d . U . . .
H62A H 0.5707 0.2641 0.3954 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5546(8) 0.3027(5) 0.3338(4) 0.025(3) Uani 1 1 d . . . . .
H63A H 0.5533 0.3370 0.3469 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5448(8) 0.2970(4) 0.2864(4) 0.020(2) Uani 1 1 d . . . . .
C65 C 0.5767(7) 0.1570(4) 0.2683(4) 0.018(2) Uani 1 1 d . . . . .
C66 C 0.5615(8) 0.1272(4) 0.1484(4) 0.018(2) Uani 1 1 d . U . . .
C67 C 0.5885(10) 0.0855(5) 0.1170(5) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.5432(14) 0.0877(6) 0.0709(6) 0.055(4) Uani 1 1 d . . . . .
H68A H 0.4921 0.1138 0.0604 0.066 Uiso 1 1 calc R U . . .
C69 C 0.5724(17) 0.0513(7) 0.0392(7) 0.078(6) Uani 1 1 d . . . . .
H69A H 0.5429 0.0533 0.0068 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6436(14) 0.0124(6) 0.0548(7) 0.063(5) Uani 1 1 d . . . . .
H70A H 0.6596 -0.0136 0.0335 0.075 Uiso 1 1 calc R U . . .
C71 C 0.6921(11) 0.0109(6) 0.1012(6) 0.045(4) Uani 1 1 d . . . . .
H71A H 0.7433 -0.0152 0.1115 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6654(11) 0.0479(6) 0.1329(5) 0.044(4) Uani 1 1 d . . . . .
H72A H 0.6989 0.0477 0.1649 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6095(12) 0.1082(5) 0.2960(5) 0.039(3) Uani 1 1 d . . . . .
H73A H 0.6717 0.0933 0.2859 0.058 Uiso 1 1 calc R U . . .
H73B H 0.5527 0.0823 0.2908 0.058 Uiso 1 1 calc R U . . .
H73C H 0.6256 0.1169 0.3295 0.058 Uiso 1 1 calc R U . . .
C74 C 0.5423(8) 0.3443(4) 0.2546(4) 0.016(2) Uani 1 1 d . U . . .
C75 C 0.5503(8) 0.3554(4) 0.1348(4) 0.023(2) Uani 1 1 d . . . . .
C76 C 0.5714(8) 0.3934(4) 0.0990(4) 0.020(2) Uani 1 1 d . . . . .
C77 C 0.5180(12) 0.3891(5) 0.0539(5) 0.042(3) Uani 1 1 d . . . . .
H77A H 0.4680 0.3619 0.0457 0.051 Uiso 1 1 calc R U . . .
C78 C 0.5380(13) 0.4252(5) 0.0201(5) 0.048(4) Uani 1 1 d . . . . .
H78A H 0.4997 0.4233 -0.0109 0.058 Uiso 1 1 calc R U . . .
C79 C 0.6122(14) 0.4632(6) 0.0313(6) 0.053(4) Uani 1 1 d . . . . .
H79A H 0.6289 0.4860 0.0075 0.064 Uiso 1 1 calc R U . . .
C80 C 0.6622(12) 0.4685(6) 0.0763(5) 0.048(4) Uani 1 1 d . . . . .
H80A H 0.7110 0.4963 0.0842 0.057 Uiso 1 1 calc R U . . .
C81 C 0.6430(9) 0.4340(5) 0.1107(5) 0.031(3) Uani 1 1 d . . . . .
H81A H 0.6784 0.4379 0.1421 0.037 Uiso 1 1 calc R U . . .
C82 C 0.5308(9) 0.3992(4) 0.2723(4) 0.024(3) Uani 1 1 d . . . . .
H82A H 0.5012 0.4220 0.2459 0.036 Uiso 1 1 calc R U . . .
H82B H 0.5994 0.4127 0.2867 0.036 Uiso 1 1 calc R U . . .
H82C H 0.4842 0.3988 0.2957 0.036 Uiso 1 1 calc R U . . .
C83 C 0.2883(13) 0.2644(7) 0.0821(6) 0.065(5) Uani 1 1 d . . . . .
H83A H 0.2201 0.2521 0.0880 0.098 Uiso 1 1 calc R U . . .
H83B H 0.2898 0.2632 0.0483 0.098 Uiso 1 1 calc R U . . .
H83C H 0.2998 0.3007 0.0934 0.098 Uiso 1 1 calc R U . . .
C84 C 0.4111(17) 0.2048(10) 0.9917(8) 0.096(8) Uani 1 1 d . . . . .
H84A H 0.4574 0.2290 1.0118 0.144 Uiso 1 1 calc R U . . .
H84B H 0.3620 0.2250 0.9690 0.144 Uiso 1 1 calc R U . . .
H84C H 0.4528 0.1817 0.9749 0.144 Uiso 1 1 calc R U . . .
C85 C 0.9968(18) 0.4766(8) 0.2964(12) 0.141(13) Uani 1 1 d . . . . .
H85A H 1.0500 0.4721 0.2763 0.212 Uiso 1 1 calc R U . . .
H85B H 0.9613 0.4429 0.2990 0.212 Uiso 1 1 calc R U . . .
H85C H 1.0303 0.4883 0.3277 0.212 Uiso 1 1 calc R U . . .
C86 C 0.8594(15) 0.4090(7) 0.9967(7) 0.077(6) Uani 1 1 d D . . . .
H86A H 0.8205 0.4091 1.0230 0.116 Uiso 1 1 calc R U . . .
H86B H 0.8104 0.4060 0.9670 0.116 Uiso 1 1 calc R U . . .
H86C H 0.8991 0.4419 0.9969 0.116 Uiso 1 1 calc R U . . .
N1 N 0.6671(10) 0.5071(4) 0.2235(4) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.9868(6) 0.1536(3) 0.1131(3) 0.0139(18) Uani 1 1 d . U . . .
N3 N 0.9796(7) 0.1308(3) 0.2002(3) 0.019(2) Uani 1 1 d . . . . .
N4 N 0.9791(7) 0.1243(3) 0.2474(3) 0.0180(19) Uani 1 1 d . . . . .
H4 H 0.9611 0.0943 0.2592 0.022 Uiso 1 1 calc R U . . .
N5 N 1.0082(7) 0.2527(3) 0.0950(4) 0.022(2) Uani 1 1 d . . . . .
N6 N 1.0086(7) 0.3077(3) 0.0908(3) 0.021(2) Uani 1 1 d . . . . .
H6 H 1.0159 0.3241 0.0647 0.025 Uiso 1 1 calc R U . . .
N7 N 0.5429(7) 0.2498(3) 0.2646(3) 0.020(2) Uani 1 1 d . . . . .
N8 N 0.5651(7) 0.1620(3) 0.2231(3) 0.019(2) Uani 1 1 d . . . . .
N9 N 0.5824(7) 0.1190(3) 0.1949(4) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.6056 0.0885 0.2070 0.026 Uiso 1 1 calc R U . . .
N10 N 0.5527(6) 0.3326(3) 0.2121(3) 0.0115(17) Uani 1 1 d . U . . .
N11 N 0.5591(7) 0.3713(3) 0.1799(3) 0.018(2) Uani 1 1 d . . . . .
H11 H 0.5684 0.4047 0.1880 0.022 Uiso 1 1 calc R U . . .
O5 O 0.5790(9) 0.4962(4) 0.2032(4) 0.054(3) Uani 1 1 d . . . . .
O6 O 0.7401(9) 0.4733(4) 0.2283(5) 0.066(3) Uani 1 1 d . . . . .
O7 O 0.6903(7) 0.5531(4) 0.2430(4) 0.044(2) Uani 1 1 d . . . . .
O8 O 1.1743(5) 0.1649(3) 0.1766(3) 0.0254(18) Uani 1 1 d . U . . .
O9 O 1.3630(6) 0.1942(3) 0.2021(3) 0.0264(18) Uani 1 1 d . U . . .
O10 O 1.2937(10) 0.1176(4) 0.2417(4) 0.060(3) Uani 1 1 d . . . . .
O11 O 1.3241(6) 0.1099(3) 0.1614(4) 0.034(2) Uani 1 1 d . . . . .
O12 O 1.1778(6) 0.2690(3) 0.2008(3) 0.0211(17) Uani 1 1 d . . . . .
O13 O 1.3575(5) 0.3003(3) 0.1841(3) 0.0165(15) Uani 1 1 d . U . . .
O14 O 1.3007(6) 0.3254(3) 0.2572(3) 0.0273(18) Uani 1 1 d . . . . .
O15 O 1.2050(6) 0.3618(3) 0.1796(3) 0.0243(18) Uani 1 1 d . . . . .
O16 O 0.8627(5) 0.2243(3) 0.1801(2) 0.0133(14) Uani 1 1 d . U . . .
O17 O 0.6708(5) 0.2372(3) 0.1808(3) 0.0171(15) Uani 1 1 d . U . . .
O18 O 0.7611(6) 0.2917(3) 0.1258(3) 0.0221(17) Uani 1 1 d . . . . .
O19 O 0.7967(6) 0.3126(3) 0.2068(3) 0.0237(17) Uani 1 1 d . . . . .
O20 O 1.0440(5) 0.2067(3) 0.2564(3) 0.0186(16) Uani 1 1 d . . . . .
O21 O 0.9921(5) 0.3104(3) 0.1675(2) 0.0115(14) Uani 1 1 d . U . . .
O22 O 0.5210(5) 0.1693(3) 0.1323(3) 0.0188(16) Uani 1 1 d . . . . .
O23 O 0.5232(6) 0.3082(3) 0.1239(3) 0.0182(16) Uani 1 1 d . . . . .
O24 O 0.3662(7) 0.2322(3) 0.1056(3) 0.038(2) Uani 1 1 d . . . . .
H24B H 0.3732 0.2036 0.0912 0.045 Uiso 1 1 d R U . . .
O25 O 0.3539(10) 0.1733(5) 1.0203(4) 0.068(3) Uani 1 1 d . . . . .
H25A H 0.3046 0.1571 1.0030 0.081 Uiso 1 1 d R U . . .
O26 O 0.9247(9) 0.5140(4) 0.2768(5) 0.066(3) Uani 1 1 d . . . . .
H26B H 0.8703 0.4987 0.2628 0.079 Uiso 1 1 d R U . . .
O27 O 0.9326(8) 0.3634(4) 1.0016(4) 0.053(3) Uani 1 1 d D . . . .
H27B H 0.9895 0.3714 0.9929 0.064 Uiso 1 1 d R U . . .
P1 P 1.2842(2) 0.15218(10) 0.19477(11) 0.0206(6) Uani 1 1 d . . . . .
P2 P 1.2609(2) 0.31002(10) 0.20374(11) 0.0178(6) Uani 1 1 d . . . . .
P3 P 0.7716(2) 0.26090(10) 0.17473(10) 0.0170(6) Uani 1 1 d . . . . .
Yb1 Yb 1.03592(3) 0.21874(2) 0.17708(2) 0.01340(14) Uani 1 1 d . . . . .
Yb2 Yb 0.49142(3) 0.24264(2) 0.17789(2) 0.01531(15) Uani 1 1 d . . . . .
Cl1B Cl 0.1902(17) 0.3706(7) 0.9686(7) 0.069(3) Uani 0.634(14) 1 d . U P A 1
O1B O 0.1888(18) 0.3593(11) 1.0188(9) 0.087(6) Uani 0.634(14) 1 d . U P A 1
O2B O 0.0875(17) 0.3769(10) 0.9456(8) 0.087(5) Uani 0.634(14) 1 d . U P A 1
O3B O 0.213(2) 0.3201(10) 0.9539(10) 0.111(8) Uani 0.634(14) 1 d . U P A 1
O4B O 0.261(2) 0.4091(12) 0.9622(11) 0.106(6) Uani 0.634(14) 1 d . U P A 1
Cl1Y Cl 0.185(3) 0.3859(14) 0.9735(14) 0.080(5) Uani 0.366(14) 1 d . U P A 2
O1Y O 0.131(3) 0.4275(18) 0.9844(14) 0.091(6) Uani 0.366(14) 1 d . U P A 2
O2Y O 0.179(3) 0.3912(16) 0.9203(14) 0.087(8) Uani 0.366(14) 1 d . U P A 2
O3Y O 0.138(4) 0.360(2) 1.0002(18) 0.096(6) Uani 0.366(14) 1 d . U P A 2
O4Y O 0.289(3) 0.3913(19) 0.9921(16) 0.090(8) Uani 0.366(14) 1 d . U P A 2
Cl1A Cl 0.620(2) 0.4051(17) 0.4318(16) 0.036(4) Uani 0.57(3) 1 d . U P B 3
O1A O 0.574(3) 0.4460(17) 0.4579(14) 0.039(7) Uani 0.57(3) 1 d . U P B 3
O2A O 0.598(2) 0.4284(10) 0.3849(10) 0.034(5) Uani 0.57(3) 1 d . U P B 3
O3A O 0.561(2) 0.3587(9) 0.4334(9) 0.051(5) Uani 0.57(3) 1 d . U P B 3
O4A O 0.7258(17) 0.3945(10) 0.4489(9) 0.053(5) Uani 0.57(3) 1 d . U P B 3
Cl1Z Cl 0.600(3) 0.404(3) 0.432(2) 0.037(5) Uani 0.43(3) 1 d . U P B 4
O1Z O 0.606(3) 0.446(2) 0.4655(16) 0.029(7) Uani 0.43(3) 1 d . U P B 4
O2Z O 0.634(3) 0.4174(14) 0.3873(14) 0.038(7) Uani 0.43(3) 1 d . U P B 4
O3Z O 0.510(2) 0.3728(11) 0.4239(10) 0.034(6) Uani 0.43(3) 1 d . U P B 4
O4Z O 0.685(3) 0.3740(14) 0.4510(14) 0.069(7) Uani 0.43(3) 1 d . U P B 4
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 122.2(14) . . ?
C6 C1 O10 124.4(13) . . ?
C2 C1 O10 113.4(12) . . ?
C3 C2 C1 117.5(13) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.3(15) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 121.7(13) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 118.2(12) . . ?
C1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
C12 C7 C8 122.7(14) . . ?
C12 C7 O11 121.0(12) . . ?
C8 C7 O11 116.1(12) . . ?
C7 C8 C9 116.8(15) . . ?
C7 C8 H8A 121.6 . . ?
C9 C8 H8A 121.6 . . ?
C10 C9 C8 121.9(17) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 117.8(16) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C10 C11 C12 121.4(16) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 119.4(15) . . ?
C7 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C18 C13 C14 123.4(11) . . ?
C18 C13 O14 114.4(10) . . ?
C14 C13 O14 122.2(12) . . ?
C13 C14 C15 116.3(13) . . ?
C13 C14 H14A 121.8 . . ?
C15 C14 H14A 121.8 . . ?
C16 C15 C14 121.5(13) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 120.5(12) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.3(13) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C13 C18 C17 118.9(11) . . ?
C13 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C20 C19 C24 119.8(12) . . ?
C20 C19 O15 122.2(12) . . ?
C24 C19 O15 118.0(11) . . ?
C19 C20 C21 120.5(16) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C22 C21 C20 119.9(18) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 122.4(15) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C22 C23 C24 117.7(17) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C19 C24 C23 119.4(16) . . ?
C19 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C30 C25 O18 114.1(12) . . ?
C30 C25 C26 124.1(13) . . ?
O18 C25 C26 121.7(11) . . ?
C27 C26 C25 117.1(14) . . ?
C27 C26 H26A 121.5 . . ?
C25 C26 H26A 121.5 . . ?
C26 C27 C28 119.3(16) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 121.0(16) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 121.4(18) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C25 C30 C29 117.1(17) . . ?
C25 C30 H30A 121.5 . . ?
C29 C30 H30A 121.5 . . ?
O19 C31 C36 123.8(10) . . ?
O19 C31 C32 115.1(12) . . ?
C36 C31 C32 121.1(13) . . ?
C33 C32 C31 117.5(15) . . ?
C33 C32 H32A 121.3 . . ?
C31 C32 H32A 121.3 . . ?
C32 C33 C34 122.5(15) . . ?
C32 C33 H33A 118.7 . . ?
C34 C33 H33A 118.7 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34A 121.3 . . ?
C33 C34 H34A 121.3 . . ?
C34 C35 C36 123.9(17) . . ?
C34 C35 H35A 118.0 . . ?
C36 C35 H35A 118.0 . . ?
C35 C36 C31 117.5(13) . . ?
C35 C36 H36A 121.3 . . ?
C31 C36 H36A 121.3 . . ?
N2 C37 C38 121.4(10) . . ?
N2 C37 C42 117.0(9) . . ?
C38 C37 C42 121.6(10) . . ?
C39 C38 C37 120.7(11) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C38 C39 C40 118.0(11) . . ?
C38 C39 H39A 121.0 . . ?
C40 C39 H39A 121.0 . . ?
C41 C40 C39 118.7(11) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
N2 C41 C40 122.8(10) . . ?
N2 C41 C51 116.4(9) . . ?
C40 C41 C51 120.6(10) . . ?
N3 C42 C37 113.0(10) . . ?
N3 C42 C50 126.5(10) . . ?
C37 C42 C50 120.6(10) . . ?
O20 C43 N4 118.2(9) . . ?
O20 C43 C44 123.7(10) . . ?
N4 C43 C44 118.1(10) . . ?
O20 C43 Yb1 36.1(5) . . ?
N4 C43 Yb1 82.8(6) . . ?
C44 C43 Yb1 157.8(7) . . ?
C49 C44 C45 117.7(12) . . ?
C49 C44 C43 125.0(12) . . ?
C45 C44 C43 117.3(11) . . ?
C46 C45 C44 121.3(13) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 121.0(13) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
C46 C47 C48 118.9(13) . . ?
C46 C47 H47A 120.5 . . ?
C48 C47 H47A 120.5 . . ?
C49 C48 C47 119.6(15) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C44 C49 C48 121.4(14) . . ?
C44 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 C59 125.4(10) . . ?
N5 C51 C41 113.1(10) . . ?
C59 C51 C41 121.5(10) . . ?
O21 C52 N6 123.0(9) . . ?
O21 C52 C53 121.4(9) . . ?
N6 C52 C53 115.6(9) . . ?
O21 C52 Yb1 39.9(4) . . ?
N6 C52 Yb1 83.7(6) . . ?
C53 C52 Yb1 159.8(7) . . ?
C54 C53 C58 120.4(10) . . ?
C54 C53 C52 117.4(10) . . ?
C58 C53 C52 122.1(10) . . ?
C53 C54 C55 119.1(12) . . ?
C53 C54 H54A 120.5 . . ?
C55 C54 H54A 120.5 . . ?
C56 C55 C54 120.1(12) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C57 C56 C55 121.0(12) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 119.4(12) . . ?
C56 C57 H57A 120.3 . . ?
C58 C57 H57A 120.3 . . ?
C53 C58 C57 119.8(12) . . ?
C53 C58 H58A 120.1 . . ?
C57 C58 H58A 120.1 . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 C61 121.7(10) . . ?
N7 C60 C65 115.3(9) . . ?
C61 C60 C65 123.0(10) . . ?
C60 C61 C62 119.3(11) . . ?
C60 C61 H61A 120.4 . . ?
C62 C61 H61A 120.4 . . ?
C63 C62 C61 117.3(12) . . ?
C63 C62 H62A 121.3 . . ?
C61 C62 H62A 121.3 . . ?
C62 C63 C64 121.0(12) . . ?
C62 C63 H63A 119.5 . . ?
C64 C63 H63A 119.5 . . ?
N7 C64 C63 123.6(11) . . ?
N7 C64 C74 115.1(10) . . ?
C63 C64 C74 121.2(10) . . ?
N8 C65 C60 113.5(9) . . ?
N8 C65 C73 126.4(10) . . ?
C60 C65 C73 119.9(10) . . ?
O22 C66 N9 120.5(9) . . ?
O22 C66 C67 121.2(11) . . ?
N9 C66 C67 118.4(10) . . ?
C68 C67 C72 121.1(12) . . ?
C68 C67 C66 117.5(11) . . ?
C72 C67 C66 121.1(13) . . ?
C67 C68 C69 119.4(15) . . ?
C67 C68 H68A 120.3 . . ?
C69 C68 H68A 120.3 . . ?
C70 C69 C68 120.2(18) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C69 C70 C71 120.6(14) . . ?
C69 C70 H70A 119.7 . . ?
C71 C70 H70A 119.7 . . ?
C70 C71 C72 119.6(13) . . ?
C70 C71 H71A 120.2 . . ?
C72 C71 H71A 120.2 . . ?
C71 C72 C67 119.0(14) . . ?
C71 C72 H72A 120.5 . . ?
C67 C72 H72A 120.5 . . ?
C65 C73 H73A 109.5 . . ?
C65 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C65 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C82 124.6(10) . . ?
N10 C74 C64 113.7(9) . . ?
C82 C74 C64 121.7(9) . . ?
O23 C75 N11 119.9(10) . . ?
O23 C75 C76 121.1(10) . . ?
N11 C75 C76 119.0(10) . . ?
C77 C76 C81 119.9(11) . . ?
C77 C76 C75 119.4(11) . . ?
C81 C76 C75 120.8(11) . . ?
C76 C77 C78 119.2(14) . . ?
C76 C77 H77A 120.4 . . ?
C78 C77 H77A 120.4 . . ?
C79 C78 C77 120.5(15) . . ?
C79 C78 H78A 119.8 . . ?
C77 C78 H78A 119.8 . . ?
C80 C79 C78 120.2(14) . . ?
C80 C79 H79A 119.9 . . ?
C78 C79 H79A 119.9 . . ?
C79 C80 C81 120.7(15) . . ?
C79 C80 H80A 119.7 . . ?
C81 C80 H80A 119.7 . . ?
C80 C81 C76 119.5(13) . . ?
C80 C81 H81A 120.3 . . ?
C76 C81 H81A 120.3 . . ?
C74 C82 H82A 109.5 . . ?
C74 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C74 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O24 C83 H83A 109.5 . . ?
O24 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O24 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O25 C84 H84A 109.5 . . ?
O25 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O25 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O26 C85 H85A 109.5 . . ?
O26 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O26 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O27 C86 H86A 109.5 . . ?
O27 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O27 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O5 N1 O6 121.2(12) . . ?
O5 N1 O7 122.5(10) . . ?
O6 N1 O7 116.3(13) . . ?
C37 N2 C41 118.3(9) . . ?
C37 N2 Yb1 120.7(7) . . ?
C41 N2 Yb1 120.6(6) . . ?
C42 N3 N4 119.2(9) . . ?
C42 N3 Yb1 124.2(7) . . ?
N4 N3 Yb1 115.4(6) . . ?
N3 N4 C43 115.4(8) . . ?
N3 N4 H4 122.3 . . ?
C43 N4 H4 122.3 . . ?
C51 N5 N6 120.1(10) . . ?
C51 N5 Yb1 124.4(7) . . ?
N6 N5 Yb1 115.2(6) . . ?
C52 N6 N5 113.4(8) . . ?
C52 N6 H6 123.3 . . ?
N5 N6 H6 123.3 . . ?
C64 N7 C60 116.6(10) . . ?
C64 N7 Yb2 121.0(7) . . ?
C60 N7 Yb2 122.3(7) . . ?
C65 N8 N9 120.4(9) . . ?
C65 N8 Yb2 124.7(7) . . ?
N9 N8 Yb2 114.5(7) . . ?
C66 N9 N8 115.8(9) . . ?
C66 N9 H9 122.1 . . ?
N8 N9 H9 122.1 . . ?
C74 N10 N11 120.8(8) . . ?
C74 N10 Yb2 119.6(6) . . ?
N11 N10 Yb2 115.4(6) . . ?
C75 N11 N10 115.8(8) . . ?
C75 N11 H11 122.1 . . ?
N10 N11 H11 122.1 . . ?
P1 O8 Yb1 148.9(5) . . ?
P1 O9 Yb2 151.3(5) . 1_655 ?
C1 O10 P1 125.8(8) . . ?
C7 O11 P1 126.2(7) . . ?
P2 O12 Yb1 163.9(5) . . ?
P2 O13 Yb2 146.6(4) . 1_655 ?
C13 O14 P2 127.0(7) . . ?
C19 O15 P2 123.5(7) . . ?
P3 O16 Yb1 144.0(4) . . ?
P3 O17 Yb2 151.1(4) . . ?
C25 O18 P3 124.5(8) . . ?
C31 O19 P3 123.6(7) . . ?
C43 O20 Yb1 125.2(7) . . ?
C52 O21 Yb1 121.1(6) . . ?
C66 O22 Yb2 124.8(7) . . ?
C75 O23 Yb2 124.7(7) . . ?
C83 O24 Yb2 133.0(9) . . ?
C83 O24 H24B 113.1 . . ?
Yb2 O24 H24B 113.7 . . ?
C84 O25 H25A 110.2 . . ?
C85 O26 H26B 109.5 . . ?
C86 O27 H27B 111.2 . . ?
O9 P1 O8 120.1(5) . . ?
O9 P1 O11 106.7(4) . . ?
O8 P1 O11 109.2(5) . . ?
O9 P1 O10 108.9(5) . . ?
O8 P1 O10 110.6(6) . . ?
O11 P1 O10 99.0(5) . . ?
O13 P2 O12 120.9(4) . . ?
O13 P2 O14 104.7(4) . . ?
O12 P2 O14 109.9(4) . . ?
O13 P2 O15 108.7(4) . . ?
O12 P2 O15 106.0(4) . . ?
O14 P2 O15 105.7(4) . . ?
O17 P3 O16 116.0(4) . . ?
O17 P3 O18 110.9(4) . . ?
O16 P3 O18 110.2(4) . . ?
O17 P3 O19 111.2(4) . . ?
O16 P3 O19 111.5(4) . . ?
O18 P3 O19 95.1(4) . . ?
O12 Yb1 O8 74.5(3) . . ?
O12 Yb1 O16 136.0(2) . . ?
O8 Yb1 O16 146.3(2) . . ?
O12 Yb1 O20 82.8(3) . . ?
O8 Yb1 O20 91.3(3) . . ?
O16 Yb1 O20 81.3(2) . . ?
O12 Yb1 O21 69.7(2) . . ?
O8 Yb1 O21 139.4(2) . . ?
O16 Yb1 O21 74.1(2) . . ?
O20 Yb1 O21 102.3(2) . . ?
O12 Yb1 N3 133.9(3) . . ?
O8 Yb1 N3 74.2(3) . . ?
O16 Yb1 N3 72.9(3) . . ?
O20 Yb1 N3 64.9(3) . . ?
O21 Yb1 N3 146.1(2) . . ?
O12 Yb1 N2 134.3(3) . . ?
O8 Yb1 N2 72.4(3) . . ?
O16 Yb1 N2 86.5(2) . . ?
O20 Yb1 N2 128.1(3) . . ?
O21 Yb1 N2 122.3(3) . . ?
N3 Yb1 N2 63.2(3) . . ?
O12 Yb1 N5 94.2(3) . . ?
O8 Yb1 N5 101.0(3) . . ?
O16 Yb1 N5 91.7(3) . . ?
O20 Yb1 N5 166.1(3) . . ?
O21 Yb1 N5 64.0(2) . . ?
N3 Yb1 N5 124.5(3) . . ?
N2 Yb1 N5 62.9(3) . . ?
O12 Yb1 C43 99.7(3) . . ?
O8 Yb1 C43 88.1(3) . . ?
O16 Yb1 C43 74.4(2) . . ?
O20 Yb1 C43 18.7(3) . . ?
O21 Yb1 C43 115.9(2) . . ?
N3 Yb1 C43 46.5(3) . . ?
N2 Yb1 C43 109.7(3) . . ?
N5 Yb1 C43 165.0(3) . . ?
O12 Yb1 C52 71.2(3) . . ?
O8 Yb1 C52 128.2(3) . . ?
O16 Yb1 C52 82.5(2) . . ?
O20 Yb1 C52 120.9(2) . . ?
O21 Yb1 C52 18.9(2) . . ?
N3 Yb1 C52 153.7(3) . . ?
N2 Yb1 C52 107.0(3) . . ?
N5 Yb1 C52 45.8(3) . . ?
C43 Yb1 C52 134.8(2) . . ?
O9 Yb2 O13 73.5(3) 1_455 1_455 ?
O9 Yb2 O17 137.8(3) 1_455 . ?
O13 Yb2 O17 143.3(2) 1_455 . ?
O9 Yb2 O22 86.7(3) 1_455 . ?
O13 Yb2 O22 138.1(3) 1_455 . ?
O17 Yb2 O22 73.4(2) . . ?
O9 Yb2 O23 143.3(3) 1_455 . ?
O13 Yb2 O23 79.8(2) 1_455 . ?
O17 Yb2 O23 77.2(2) . . ?
O22 Yb2 O23 97.2(2) . . ?
O9 Yb2 O24 77.6(3) 1_455 . ?
O13 Yb2 O24 74.4(3) 1_455 . ?
O17 Yb2 O24 123.1(3) . . ?
O22 Yb2 O24 65.3(3) . . ?
O23 Yb2 O24 71.2(3) . . ?
O9 Yb2 N7 79.5(3) 1_455 . ?
O13 Yb2 N7 87.3(3) 1_455 . ?
O17 Yb2 N7 82.6(3) . . ?
O22 Yb2 N7 125.5(3) . . ?
O23 Yb2 N7 124.4(3) . . ?
O24 Yb2 N7 153.9(3) . . ?
O9 Yb2 N8 68.8(3) 1_455 . ?
O13 Yb2 N8 134.4(3) 1_455 . ?
O17 Yb2 N8 69.1(3) . . ?
O22 Yb2 N8 64.2(3) . . ?
O23 Yb2 N8 144.9(3) . . ?
O24 Yb2 N8 119.6(3) . . ?
N7 Yb2 N8 61.7(3) . . ?
O9 Yb2 N10 124.0(3) 1_455 . ?
O13 Yb2 N10 66.0(2) 1_455 . ?
O17 Yb2 N10 78.1(2) . . ?
O22 Yb2 N10 148.6(2) . . ?
O23 Yb2 N10 63.2(2) . . ?
O24 Yb2 N10 123.2(3) . . ?
N7 Yb2 N10 62.2(3) . . ?
N8 Yb2 N10 117.2(3) . . ?
O4B Cl1B O3B 116(2) . . ?
O4B Cl1B O2B 117(2) . . ?
O3B Cl1B O2B 101(2) . . ?
O4B Cl1B O1B 113(2) . . ?
O3B Cl1B O1B 99.0(19) . . ?
O2B Cl1B O1B 108.7(19) . . ?
O3Y Cl1Y O1Y 86(4) . . ?
O3Y Cl1Y O4Y 111(4) . . ?
O1Y Cl1Y O4Y 111(4) . . ?
O3Y Cl1Y O2Y 136(4) . . ?
O1Y Cl1Y O2Y 103(3) . . ?
O4Y Cl1Y O2Y 105(3) . . ?
Cl1Y O1Y O3Y 45(3) . . ?
Cl1Y O3Y O1Y 49(3) . . ?
O4A Cl1A O3A 110(3) . . ?
O4A Cl1A O2A 116(3) . . ?
O3A Cl1A O2A 110(3) . . ?
O4A Cl1A O1A 114(3) . . ?
O3A Cl1A O1A 107(3) . . ?
O2A Cl1A O1A 99(3) . . ?
O4Z Cl1Z O3Z 110(5) . . ?
O4Z Cl1Z O1Z 101(4) . . ?
O3Z Cl1Z O1Z 119(4) . . ?
O4Z Cl1Z O2Z 98(3) . . ?
O3Z Cl1Z O2Z 111(5) . . ?
O1Z Cl1Z O2Z 116(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.343(19) . ?
C1 C2 1.392(19) . ?
C1 O10 1.408(17) . ?
C2 C3 1.39(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.319(18) . ?
C7 C8 1.373(15) . ?
C7 O11 1.416(15) . ?
C8 C9 1.398(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.364(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.364(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(15) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.371(18) . ?
C13 C14 1.384(17) . ?
C13 O14 1.438(13) . ?
C14 C15 1.394(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.37(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(17) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.358(19) . ?
C19 C24 1.380(19) . ?
C19 O15 1.386(12) . ?
C20 C21 1.36(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.34(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.36(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.41(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.377(19) . ?
C25 O18 1.399(15) . ?
C25 C26 1.412(19) . ?
C26 C27 1.397(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.41(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.38(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 O19 1.387(14) . ?
C31 C36 1.395(18) . ?
C31 C32 1.398(18) . ?
C32 C33 1.38(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.34(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(19) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 N2 1.344(13) . ?
C37 C38 1.393(16) . ?
C37 C42 1.474(15) . ?
C38 C39 1.353(18) . ?
C38 H38A 0.9500 . ?
C39 C40 1.419(17) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(16) . ?
C40 H40A 0.9500 . ?
C41 N2 1.354(14) . ?
C41 C51 1.486(14) . ?
C42 N3 1.304(14) . ?
C42 C50 1.477(16) . ?
C43 O20 1.249(13) . ?
C43 N4 1.376(14) . ?
C43 C44 1.467(15) . ?
C43 Yb1 3.181(11) . ?
C44 C49 1.362(17) . ?
C44 C45 1.394(18) . ?
C45 C46 1.355(18) . ?
C45 H45A 0.9500 . ?
C46 C47 1.36(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.380(19) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N5 1.285(14) . ?
C51 C59 1.463(16) . ?
C52 O21 1.212(12) . ?
C52 N6 1.361(13) . ?
C52 C53 1.500(13) . ?
C52 Yb1 3.197(10) . ?
C53 C54 1.378(16) . ?
C53 C58 1.382(16) . ?
C54 C55 1.401(16) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(19) . ?
C55 H55A 0.9500 . ?
C56 C57 1.351(19) . ?
C56 H56A 0.9500 . ?
C57 C58 1.414(17) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N7 1.365(14) . ?
C60 C61 1.380(17) . ?
C60 C65 1.468(15) . ?
C61 C62 1.428(17) . ?
C61 H61A 0.9500 . ?
C62 C63 1.343(17) . ?
C62 H62A 0.9500 . ?
C63 C64 1.361(16) . ?
C63 H63A 0.9500 . ?
C64 N7 1.351(13) . ?
C64 C74 1.506(15) . ?
C65 N8 1.294(14) . ?
C65 C73 1.496(16) . ?
C66 O22 1.246(13) . ?
C66 N9 1.341(15) . ?
C66 C67 1.473(15) . ?
C67 C68 1.36(2) . ?
C67 C72 1.400(17) . ?
C68 C69 1.40(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.37(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.38(2) . ?
C70 H70A 0.9500 . ?
C71 C72 1.395(19) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.290(13) . ?
C74 C82 1.501(14) . ?
C75 O23 1.271(13) . ?
C75 N11 1.348(14) . ?
C75 C76 1.473(15) . ?
C76 C77 1.373(18) . ?
C76 C81 1.390(16) . ?
C77 C78 1.393(18) . ?
C77 H77A 0.9500 . ?
C78 C79 1.36(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.36(2) . ?
C79 H79A 0.9500 . ?
C80 C81 1.376(19) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 O24 1.386(17) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O25 1.44(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 O26 1.39(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O27 1.489(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N1 O5 1.226(16) . ?
N1 O6 1.269(14) . ?
N1 O7 1.308(15) . ?
N2 Yb1 2.480(8) . ?
N3 N4 1.373(13) . ?
N3 Yb1 2.473(8) . ?
N4 H4 0.8800 . ?
N5 N6 1.399(12) . ?
N5 Yb1 2.490(10) . ?
N6 H6 0.8800 . ?
N7 Yb2 2.485(10) . ?
N8 N9 1.401(12) . ?
N8 Yb2 2.527(9) . ?
N9 H9 0.8800 . ?
N10 N11 1.364(12) . ?
N10 Yb2 2.560(8) . ?
N11 H11 0.8800 . ?
O8 P1 1.472(8) . ?
O8 Yb1 2.258(7) . ?
O9 P1 1.468(7) . ?
O9 Yb2 2.274(7) 1_655 ?
O10 P1 1.600(10) . ?
O11 P1 1.585(8) . ?
O12 P2 1.491(7) . ?
O12 Yb1 2.250(7) . ?
O13 P2 1.481(7) . ?
O13 Yb2 2.304(6) 1_655 ?
O14 P2 1.591(9) . ?
O15 P2 1.601(8) . ?
O16 P3 1.491(7) . ?
O16 Yb1 2.271(6) . ?
O17 P3 1.478(7) . ?
O17 Yb2 2.321(7) . ?
O18 P3 1.597(8) . ?
O19 P3 1.606(8) . ?
O20 Yb1 2.293(7) . ?
O21 Yb1 2.397(6) . ?
O22 Yb2 2.345(6) . ?
O23 Yb2 2.364(7) . ?
O24 Yb2 2.433(9) . ?
O24 H24B 0.8494 . ?
O25 H25A 0.8475 . ?
O26 H26B 0.8460 . ?
O27 H27B 0.8450 . ?
Yb2 O9 2.274(7) 1_455 ?
Yb2 O13 2.304(6) 1_455 ?
Cl1B O4B 1.38(3) . ?
Cl1B O3B 1.40(3) . ?
Cl1B O2B 1.40(3) . ?
Cl1B O1B 1.48(3) . ?
Cl1Y O3Y 1.24(6) . ?
Cl1Y O1Y 1.33(5) . ?
Cl1Y O4Y 1.38(6) . ?
Cl1Y O2Y 1.53(6) . ?
O1Y O3Y 1.76(7) . ?
Cl1A O4A 1.40(4) . ?
Cl1A O3A 1.41(4) . ?
Cl1A O2A 1.46(5) . ?
Cl1A O1A 1.47(7) . ?
Cl1Z O4Z 1.38(6) . ?
Cl1Z O3Z 1.40(5) . ?
Cl1Z O1Z 1.43(9) . ?
Cl1Z O2Z 1.47(7) . ?
