#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:42:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179420 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331719.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_4331719
loop_
_publ_author_name
'Wei-Hui Fang'
'Lin Cheng'
'Ling Huang'
'Guo-Yu Yang'
_publ_contact_author_address
; State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the structure of matter
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       ygy@fjirsm.ac.cn
_publ_contact_author_fax         '86 591 83710051'
_publ_contact_author_name        'Professor Guo-Yu Yang'
_publ_contact_author_phone       '86 591 83710051'
_publ_section_title
;
 A Series of Lanthanide-Based Cluster Organic Frameworks Made of
 Heptanuclear Trigonal-Prismatic Cluster Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6
_journal_page_last               8
_journal_paper_doi               10.1021/ic301963v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C144 H131 Cl4 N12 O60 Yb7'
_chemical_formula_weight         4342.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   16.923(6)
_cell_length_b                   16.923(6)
_cell_length_c                   14.646(7)
_cell_measurement_reflns_used    11994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      2.4070
_cell_volume                     3632(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  SATURN70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31152
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2117
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.157
_refine_diff_density_max         5.782
_refine_diff_density_min         -4.780
_refine_diff_density_rms         0.239
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+37.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                5402
_reflns_number_total             5479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301963v_si_002_6.cif
_cod_data_source_block           6
_cod_original_cell_volume        3633.5(2)
_cod_database_code               4331719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb1 Yb 1.00120(2) 0.12836(2) 0.70238(3) 0.01701(12) Uani 1 1 d .
Yb2 Yb 1.0000 0.0000 0.5000 0.0178(2) Uani 1 6 d S
C1 C 1.0676(9) 0.3459(8) 0.7752(9) 0.033(2) Uani 1 1 d .
H1A H 1.1188 0.3436 0.7946 0.039 Uiso 1 1 calc R
C2 C 0.9233(8) 0.2780(7) 0.7138(9) 0.031(2) Uani 1 1 d .
H2A H 0.8734 0.2270 0.6887 0.037 Uiso 1 1 calc R
C3 C 1.0702(9) 0.4295(8) 0.7802(9) 0.035(3) Uani 1 1 d .
H3A H 1.1215 0.4805 0.8034 0.042 Uiso 1 1 calc R
C4 C 0.9198(9) 0.3586(7) 0.7180(9) 0.032(2) Uani 1 1 d .
H4A H 0.8680 0.3601 0.6995 0.039 Uiso 1 1 calc R
C5 C 0.9960(7) 0.4366(7) 0.7507(7) 0.025(2) Uani 1 1 d .
C6 C 0.9978(8) 0.5252(8) 0.7514(8) 0.030(2) Uani 1 1 d .
C7 C 1.0761(8) 0.6056(8) 0.7296(8) 0.032(2) Uani 1 1 d .
H7A H 1.1294 0.6050 0.7157 0.039 Uiso 1 1 calc R
C8 C 0.9202(7) 0.5303(7) 0.7731(8) 0.029(2) Uani 1 1 d .
H8A H 0.8665 0.4767 0.7870 0.035 Uiso 1 1 calc R
C9 C 1.0756(7) 0.6866(7) 0.7282(8) 0.028(2) Uani 1 1 d .
H9A H 1.1290 0.7395 0.7120 0.034 Uiso 1 1 calc R
C10 C 0.9197(7) 0.6119(7) 0.7748(8) 0.027(2) Uani 1 1 d .
H10A H 0.8674 0.6131 0.7921 0.033 Uiso 1 1 calc R
C11 C 0.9994(7) 0.6932(7) 0.7498(7) 0.025(2) Uani 1 1 d .
C12 C 0.9999(7) 0.7807(7) 0.7483(7) 0.023(2) Uani 1 1 d .
C13 C 1.0000 0.2319(8) 0.5000 0.024(2) Uani 1 2 d S
C14 C 1.0000 0.3208(8) 0.5000 0.024(2) Uani 1 2 d S
C15 C 1.0734(9) 0.3992(7) 0.5339(8) 0.032(3) Uani 1 1 d .
H15A H 1.1224 0.3965 0.5591 0.039 Uiso 1 1 calc R
C16 C 1.0753(7) 0.4844(7) 0.5310(8) 0.027(2) Uani 1 1 d .
H16A H 1.1273 0.5372 0.5500 0.033 Uiso 1 1 calc R
C17 C 1.0000 0.4895(11) 0.5000 0.038(4) Uani 1 2 d S
C18 C 1.0000 0.5770(9) 0.5000 0.029(3) Uani 1 2 d S
C19 C 1.0792(10) 0.6599(12) 0.4826(11) 0.054(3) Uani 1 1 d .
H19A H 1.1343 0.6621 0.4711 0.065 Uiso 1 1 calc R
C20 C 1.0737(13) 0.7395(15) 0.4828(15) 0.078(4) Uani 1 1 d .
H20A H 1.1266 0.7940 0.4696 0.094 Uiso 1 1 calc R
C21 C 1.2064(12) 0.2064(12) 1.0000 0.040(4) Uani 1 2 d S
C22 C 1.2928(10) 0.2928(10) 1.0000 0.038(4) Uani 1 2 d S
C23 C 1.2996(9) 0.3745(10) 0.9691(10) 0.043(3) Uani 1 1 d .
H23A H 1.2479 0.3733 0.9458 0.051 Uiso 1 1 calc R
C24 C 1.3804(10) 0.4564(10) 0.9722(10) 0.048(4) Uani 1 1 d .
H24A H 1.3815 0.5100 0.9554 0.058 Uiso 1 1 calc R
C25 C 1.4591(12) 0.4591(12) 1.0000 0.045(5) Uani 1 2 d S
C26 C 1.5475(14) 0.5475(14) 1.0000 0.077(9) Uani 1 2 d S
C27 C 1.6307(9) 0.5456(9) 0.9719(12) 0.054(3) Uani 1 1 d D
H27A H 1.6308 0.4927 0.9548 0.065 Uiso 1 1 calc R
C28 C 1.7113(12) 0.6347(10) 0.9738(15) 0.078(4) Uani 1 1 d D
H28A H 1.7669 0.6408 0.9563 0.094 Uiso 1 1 calc R
O1W O 1.0017(6) 0.1325(6) 0.8693(5) 0.0365(17) Uani 1 1 d D
H11 H 1.0416 0.1303 0.9024 0.044 Uiso 1 1 d RD
H12 H 0.9580 0.1190 0.9061 0.044 Uiso 1 1 d RD
O1 O 1.0760(5) 0.8531(5) 0.7448(6) 0.0278(17) Uani 1 1 d .
O2 O 0.9237(5) 0.7775(5) 0.7489(6) 0.0294(18) Uani 1 1 d .
O3 O 1.0195(7) 0.2084(6) 0.5732(6) 0.039(2) Uani 1 1 d .
O4 O 1.1335(6) 0.2086(7) 0.9987(6) 0.047(3) Uani 1 1 d .
O5 O 1.0980(6) 0.0921(6) 0.6073(7) 0.0417(18) Uani 1 1 d .
O6 O 1.0000 0.0000 0.754(3) 0.132(5) Uani 1 3 d S
N1 N 0.9955(6) 0.2680(6) 0.7439(7) 0.0253(19) Uani 1 1 d .
N2 N 1.0000 0.7435(13) 0.5000 0.061(4) Uani 1 2 d S
N3 N 1.7081(10) 0.7081(10) 1.0000 0.061(4) Uani 1 2 d SD
Cl1 Cl 0.6667 0.3333 0.3667(8) 0.090(2) Uani 1 3 d SD
Cl2 Cl 0.6667 0.3333 0.5961(12) 0.132(5) Uani 1 3 d SD
O7 O 0.5729(8) 0.2908(14) 0.3915(16) 0.196(12) Uani 1 1 d D
O8 O 0.6667 0.3333 0.2675(11) 0.1323(9) Uani 1 3 d SD
O9 O 0.6667 0.3333 0.6947(13) 0.126(8) Uani 1 3 d SD
O10 O 0.5820(7) 0.3293(9) 0.5696(11) 0.090(2) Uani 1 1 d D
O2W O 0.6667 0.3333 0.877(4) 0.196(12) Uani 1 3 d S
O3W O 0.6667 0.3333 0.4796(11) 0.0417(18) Uani 1 3 d S
O4W O 0.6667 0.3333 0.152(3) 0.126(8) Uani 1 3 d S
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'
Yb Yb -0.3850 5.5486 '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'
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
O1 Yb1 O3 91.8(3) 2_755 .
O1 Yb1 O6 94.0(4) 2_755 .
O3 Yb1 O6 141.3(11) . .
O1 Yb1 O2 141.7(3) 2_755 3_665
O3 Yb1 O2 106.0(3) . 3_665
O6 Yb1 O2 92.6(4) . 3_665
O1 Yb1 O5 143.9(3) 2_755 2_645
O3 Yb1 O5 82.0(3) . 2_645
O6 Yb1 O5 71.0(9) . 2_645
O2 Yb1 O5 73.3(3) 3_665 2_645
O1 Yb1 O1W 73.6(3) 2_755 .
O3 Yb1 O1W 145.5(3) . .
O6 Yb1 O1W 72.2(11) . .
O2 Yb1 O1W 72.7(3) 3_665 .
O5 Yb1 O1W 127.8(3) 2_645 .
O1 Yb1 O5 72.7(3) 2_755 .
O3 Yb1 O5 76.4(3) . .
O6 Yb1 O5 68.9(9) . .
O2 Yb1 O5 143.8(3) 3_665 .
O5 Yb1 O5 71.3(4) 2_645 .
O1W Yb1 O5 125.6(3) . .
O1 Yb1 N1 78.9(3) 2_755 .
O3 Yb1 N1 72.2(3) . .
O6 Yb1 N1 146.4(11) . .
O2 Yb1 N1 75.0(3) 3_665 .
O5 Yb1 N1 131.2(3) 2_645 .
O1W Yb1 N1 74.3(3) . .
O5 Yb1 N1 136.5(3) . .
O1 Yb1 Yb2 108.8(2) 2_755 .
O3 Yb1 Yb2 68.7(2) . .
O6 Yb1 Yb2 73.2(11) . .
O2 Yb1 Yb2 109.23(19) 3_665 .
O5 Yb1 Yb2 36.1(2) 2_645 .
O1W Yb1 Yb2 145.4(2) . .
O5 Yb1 Yb2 36.8(2) . .
N1 Yb1 Yb2 140.2(2) . .
O1 Yb1 Yb1 128.4(2) 2_755 2_645
O3 Yb1 Yb1 121.2(2) . 2_645
O6 Yb1 Yb1 35.2(6) . 2_645
O2 Yb1 Yb1 70.14(18) 3_665 2_645
O5 Yb1 Yb1 39.6(2) 2_645 2_645
O1W Yb1 Yb1 91.4(2) . 2_645
O5 Yb1 Yb1 77.8(2) . 2_645
N1 Yb1 Yb1 144.9(2) . 2_645
Yb2 Yb1 Yb1 59.311(13) . 2_645
O1 Yb1 Yb1 71.00(19) 2_755 3_765
O3 Yb1 Yb1 113.8(2) . 3_765
O6 Yb1 Yb1 35.2(6) . 3_765
O2 Yb1 Yb1 127.08(19) 3_665 3_765
O5 Yb1 Yb1 79.1(2) 2_645 3_765
O1W Yb1 Yb1 91.2(2) . 3_765
O5 Yb1 Yb1 37.4(2) . 3_765
N1 Yb1 Yb1 149.3(2) . 3_765
Yb2 Yb1 Yb1 59.311(13) . 3_765
Yb1 Yb1 Yb1 60.0 2_645 3_765
O5 Yb2 O5 134.0(5) . 5_556
O5 Yb2 O5 142.2(5) . 6_766
O5 Yb2 O5 76.6(4) 5_556 6_766
O5 Yb2 O5 76.6(4) . 3_765
O5 Yb2 O5 88.8(5) 5_556 3_765
O5 Yb2 O5 134.0(5) 6_766 3_765
O5 Yb2 O5 88.8(5) . 4_646
O5 Yb2 O5 76.6(4) 5_556 4_646
O5 Yb2 O5 76.6(4) 6_766 4_646
O5 Yb2 O5 142.2(5) 3_765 4_646
O5 Yb2 O5 76.6(4) . 2_645
O5 Yb2 O5 142.2(5) 5_556 2_645
O5 Yb2 O5 88.8(5) 6_766 2_645
O5 Yb2 O5 76.6(4) 3_765 2_645
O5 Yb2 O5 134.0(5) 4_646 2_645
O5 Yb2 Yb1 37.7(2) . 3_765
O5 Yb2 Yb1 109.3(2) 5_556 3_765
O5 Yb2 Yb1 170.1(2) 6_766 3_765
O5 Yb2 Yb1 40.7(2) 3_765 3_765
O5 Yb2 Yb1 112.1(2) 4_646 3_765
O5 Yb2 Yb1 81.8(2) 2_645 3_765
O5 Yb2 Yb1 170.1(2) . 5_556
O5 Yb2 Yb1 40.7(2) 5_556 5_556
O5 Yb2 Yb1 37.7(2) 6_766 5_556
O5 Yb2 Yb1 109.3(2) 3_765 5_556
O5 Yb2 Yb1 81.8(2) 4_646 5_556
O5 Yb2 Yb1 112.1(2) 2_645 5_556
Yb1 Yb2 Yb1 145.229(18) 3_765 5_556
O5 Yb2 Yb1 40.7(2) . .
O5 Yb2 Yb1 170.1(2) 5_556 .
O5 Yb2 Yb1 112.1(2) 6_766 .
O5 Yb2 Yb1 81.8(2) 3_765 .
O5 Yb2 Yb1 109.3(2) 4_646 .
O5 Yb2 Yb1 37.7(2) 2_645 .
Yb1 Yb2 Yb1 61.38(3) 3_765 .
Yb1 Yb2 Yb1 146.223(17) 5_556 .
O5 Yb2 Yb1 81.8(2) . 2_645
O5 Yb2 Yb1 112.1(2) 5_556 2_645
O5 Yb2 Yb1 109.3(2) 6_766 2_645
O5 Yb2 Yb1 37.7(2) 3_765 2_645
O5 Yb2 Yb1 170.1(2) 4_646 2_645
O5 Yb2 Yb1 40.7(2) 2_645 2_645
Yb1 Yb2 Yb1 61.38(3) 3_765 2_645
Yb1 Yb2 Yb1 107.78(3) 5_556 2_645
Yb1 Yb2 Yb1 61.38(3) . 2_645
O5 Yb2 Yb1 109.3(2) . 4_646
O5 Yb2 Yb1 37.7(2) 5_556 4_646
O5 Yb2 Yb1 81.8(2) 6_766 4_646
O5 Yb2 Yb1 112.1(2) 3_765 4_646
O5 Yb2 Yb1 40.7(2) 4_646 4_646
O5 Yb2 Yb1 170.1(2) 2_645 4_646
Yb1 Yb2 Yb1 107.78(3) 3_765 4_646
Yb1 Yb2 Yb1 61.38(3) 5_556 4_646
Yb1 Yb2 Yb1 145.229(17) . 4_646
Yb1 Yb2 Yb1 146.223(17) 2_645 4_646
O5 Yb2 Yb1 112.1(2) . 6_766
O5 Yb2 Yb1 81.8(2) 5_556 6_766
O5 Yb2 Yb1 40.7(2) 6_766 6_766
O5 Yb2 Yb1 170.1(2) 3_765 6_766
O5 Yb2 Yb1 37.7(2) 4_646 6_766
O5 Yb2 Yb1 109.3(2) 2_645 6_766
Yb1 Yb2 Yb1 146.223(17) 3_765 6_766
Yb1 Yb2 Yb1 61.38(3) 5_556 6_766
Yb1 Yb2 Yb1 107.78(3) . 6_766
Yb1 Yb2 Yb1 145.229(17) 2_645 6_766
Yb1 Yb2 Yb1 61.38(3) 4_646 6_766
N1 C1 C3 124.2(12) . .
N1 C1 H1A 117.9 . .
C3 C1 H1A 117.9 . .
N1 C2 C4 125.2(11) . .
N1 C2 H2A 117.4 . .
C4 C2 H2A 117.4 . .
C5 C3 C1 120.0(12) . .
C5 C3 H3A 120.0 . .
C1 C3 H3A 120.0 . .
C5 C4 C2 118.0(11) . .
C5 C4 H4A 121.0 . .
C2 C4 H4A 121.0 . .
C3 C5 C4 118.4(10) . .
C3 C5 C6 121.5(10) . .
C4 C5 C6 120.0(10) . .
C7 C6 C8 117.5(11) . .
C7 C6 C5 121.2(11) . .
C8 C6 C5 121.3(11) . .
C9 C7 C6 120.3(11) . .
C9 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C10 C8 C6 122.7(10) . .
C10 C8 H8A 118.6 . .
C6 C8 H8A 118.6 . .
C7 C9 C11 123.2(10) . .
C7 C9 H9A 118.4 . .
C11 C9 H9A 118.4 . .
C8 C10 C11 119.2(10) . .
C8 C10 H10A 120.4 . .
C11 C10 H10A 120.4 . .
C9 C11 C10 117.1(10) . .
C9 C11 C12 122.6(10) . .
C10 C11 C12 120.3(10) . .
O1 C12 O2 124.7(10) . .
O1 C12 C11 117.7(10) . .
O2 C12 C11 117.6(9) . .
O3 C13 O3 126.2(14) 6_766 .
O3 C13 C14 116.9(7) 6_766 .
O3 C13 C14 116.9(7) . .
C15 C14 C15 118.4(13) . 6_766
C15 C14 C13 120.8(7) . .
C15 C14 C13 120.8(7) 6_766 .
C14 C15 C16 121.0(11) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C17 C16 C15 120.8(11) . .
C17 C16 H16A 119.6 . .
C15 C16 H16A 119.6 . .
C16 C17 C16 117.6(16) 6_766 .
C16 C17 C18 121.2(8) 6_766 .
C16 C17 C18 121.2(8) . .
C19 C18 C19 116.8(18) . 6_766
C19 C18 C17 121.6(9) . .
C19 C18 C17 121.6(9) 6_766 .
C18 C19 C20 118.3(15) . .
C18 C19 H19A 120.8 . .
C20 C19 H19A 120.8 . .
N2 C20 C19 125.2(18) . .
N2 C20 H20A 117.4 . .
C19 C20 H20A 117.4 . .
O4 C21 O4 123(2) 4_647 .
O4 C21 C22 118.6(11) 4_647 .
O4 C21 C22 118.6(11) . .
C23 C22 C23 115.5(17) 4_647 .
C23 C22 C21 122.2(8) 4_647 .
C23 C22 C21 122.2(8) . .
C24 C23 C22 122.1(14) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C25 C24 C23 120.2(15) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C24 119.7(19) . 4_647
C24 C25 C26 120.2(10) . .
C24 C25 C26 120.2(10) 4_647 .
C27 C26 C27 125(2) 4_647 .
C27 C26 C25 117.6(10) 4_647 .
C27 C26 C25 117.6(10) . .
C28 C27 C26 112.6(15) . .
C28 C27 H27A 123.7 . .
C26 C27 H27A 123.7 . .
N3 C28 C27 121.6(17) . .
N3 C28 H28A 119.2 . .
C27 C28 H28A 119.2 . .
Yb1 O1W H11 124.2 . .
Yb1 O1W H12 129.5 . .
H11 O1W H12 103.5 . .
C12 O1 Yb1 136.2(7) . 3_775
C12 O2 Yb1 135.2(7) . 2_655
C13 O3 Yb1 159.3(7) . .
Yb2 O5 Yb1 106.3(4) . 3_765
Yb2 O5 Yb1 102.5(4) . .
Yb1 O5 Yb1 103.0(4) 3_765 .
Yb1 O6 Yb1 109.6(11) 2_645 3_765
Yb1 O6 Yb1 109.6(11) 2_645 .
Yb1 O6 Yb1 109.6(11) 3_765 .
C1 N1 C2 114.2(9) . .
C1 N1 Yb1 124.3(7) . .
C2 N1 Yb1 119.5(7) . .
C20 N2 C20 116(3) 6_766 .
C28 N3 C28 127(2) . 4_647
O7 Cl1 O7 113.8(8) 2_655 3_665
O7 Cl1 O7 113.8(8) 2_655 .
O7 Cl1 O7 113.8(8) 3_665 .
O7 Cl1 O8 104.7(10) 2_655 .
O7 Cl1 O8 104.7(10) 3_665 .
O7 Cl1 O8 104.7(10) . .
O7 Cl1 O3W 75.3(10) 2_655 .
O7 Cl1 O3W 75.3(10) 3_665 .
O7 Cl1 O3W 75.3(10) . .
O8 Cl1 O3W 180.000(5) . .
O9 Cl2 O10 105.5(8) . 2_655
O9 Cl2 O10 105.5(8) . 3_665
O10 Cl2 O10 113.1(7) 2_655 3_665
O9 Cl2 O10 105.5(8) . .
O10 Cl2 O10 113.1(7) 2_655 .
O10 Cl2 O10 113.1(7) 3_665 .
O9 Cl2 O3W 180.000(8) . .
O10 Cl2 O3W 74.5(8) 2_655 .
O10 Cl2 O3W 74.5(8) 3_665 .
O10 Cl2 O3W 74.5(8) . .
Cl1 O8 O4W 180.000(10) . .
Cl1 O3W Cl2 180.000(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.254(7) 2_755
Yb1 O3 2.256(8) .
Yb1 O6 2.292(16) .
Yb1 O2 2.295(7) 3_665
Yb1 O5 2.335(9) 2_645
Yb1 O1W 2.446(8) .
Yb1 O5 2.451(10) .
Yb1 N1 2.488(8) .
Yb2 O5 2.251(10) .
Yb2 O5 2.251(9) 5_556
Yb2 O5 2.251(9) 6_766
Yb2 O5 2.251(9) 3_765
Yb2 O5 2.251(10) 4_646
Yb2 O5 2.251(9) 2_645
C1 N1 1.352(15) .
C1 C3 1.397(14) .
C1 H1A 0.9300 .
C2 N1 1.387(15) .
C2 C4 1.397(15) .
C2 H2A 0.9300 .
C3 C5 1.387(17) .
C3 H3A 0.9300 .
C4 C5 1.391(16) .
C4 H4A 0.9300 .
C5 C6 1.486(15) .
C6 C7 1.380(16) .
C6 C8 1.395(15) .
C7 C9 1.375(16) .
C7 H7A 0.9300 .
C8 C10 1.385(15) .
C8 H8A 0.9300 .
C9 C11 1.385(14) .
C9 H9A 0.9300 .
C10 C11 1.411(14) .
C10 H10A 0.9300 .
C11 C12 1.477(13) .
C12 O1 1.258(12) .
C12 O2 1.262(12) .
C13 O3 1.244(10) 6_766
C13 O3 1.244(10) .
C13 C14 1.505(18) .
C14 C15 1.379(14) .
C14 C15 1.379(14) 6_766
C15 C16 1.427(14) .
C15 H15A 0.9300 .
C16 C17 1.395(14) .
C16 H16A 0.9300 .
C17 C16 1.395(14) 6_766
C17 C18 1.48(2) .
C18 C19 1.396(17) .
C18 C19 1.396(17) 6_766
C19 C20 1.40(3) .
C19 H19A 0.9300 .
C20 N2 1.31(2) .
C20 H20A 0.9300 .
C21 O4 1.253(13) 4_647
C21 O4 1.253(13) .
C21 C22 1.46(3) .
C22 C23 1.404(16) 4_647
C22 C23 1.404(16) .
C23 C24 1.377(19) .
C23 H23A 0.9300 .
C24 C25 1.372(18) .
C24 H24A 0.9300 .
C25 C24 1.372(18) 4_647
C25 C26 1.50(3) .
C26 C27 1.483(19) 4_647
C26 C27 1.483(19) .
C27 C28 1.441(15) .
C27 H27A 0.9300 .
C28 N3 1.327(16) .
C28 H28A 0.9300 .
O1W H11 0.8465 .
O1W H12 0.8490 .
O1 Yb1 2.254(7) 3_775
O2 Yb1 2.295(7) 2_655
O5 Yb1 2.335(9) 3_765
O6 Yb1 2.292(16) 2_645
O6 Yb1 2.292(16) 3_765
N2 C20 1.31(2) 6_766
N3 C28 1.327(16) 4_647
Cl1 O7 1.423(9) 2_655
Cl1 O7 1.423(9) 3_665
Cl1 O7 1.423(9) .
Cl1 O8 1.452(10) .
Cl1 O3W 1.65(2) .
Cl2 O9 1.444(10) .
Cl2 O10 1.453(8) 2_655
Cl2 O10 1.453(8) 3_665
Cl2 O10 1.453(8) .
Cl2 O3W 1.71(2) .
O8 O4W 1.69(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11 O4 0.85 2.02 2.711(12) 137.6 .
O1W H12 O4 0.85 1.93 2.773(13) 169.4 6_767
