#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324980.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_4324980
loop_
_publ_author_name
'Matthew R. MacDonald'
'Joseph W. Ziller'
'William J. Evans'
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_contact_author_email       wevans@uci.edu
_publ_contact_author_fax         '1  949 824 2210'
_publ_contact_author_phone       '1  949 824 5174'
_publ_section_title
;
 Coordination and Reductive Chemistry of Tetraphenylborate Complexes of
 Trivalent Rare Earth Metallocene Cations, [(C5Me5)2Ln][(μ-Ph)2BPh2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1021/ic2000409
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50 H62 B O2 Y'
_chemical_formula_weight         794.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3246(4)
_cell_length_b                   14.1253(6)
_cell_length_c                   15.5657(7)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.50
_cell_volume                     2191.07(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25745
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0321
_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)+(0.0431P)²+0.4843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                4640
_reflns_number_total             5359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000409_si_002_04.cif
_cod_data_source_block           mrm9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4324980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.657664(15) 0.7500 0.01758(7) Uani 1 2 d S . .
O1 O 0.35151(13) 0.76949(10) 0.68000(8) 0.0388(3) Uani 1 1 d . A .
C5 C 0.55003(15) 0.66730(10) 0.59477(9) 0.0191(3) Uani 1 1 d . A .
C1 C 0.4646(6) 0.5904(5) 0.5863(4) 0.0169(10) Uani 0.508(3) 1 d P A 1
C2 C 0.5349(5) 0.5162(3) 0.6417(3) 0.0193(7) Uani 0.508(3) 1 d P A 1
C3 C 0.6651(6) 0.5491(3) 0.6845(3) 0.0179(8) Uani 0.508(3) 1 d P A 1
C4 C 0.6757(8) 0.6436(3) 0.6554(6) 0.0188(12) Uani 0.508(3) 1 d P A 1
C6 C 0.3240(4) 0.5791(3) 0.5274(2) 0.0278(8) Uani 0.508(3) 1 d P A 1
H6A H 0.3240 0.5319 0.4813 0.042 Uiso 0.508(3) 1 calc PR A 1
H6B H 0.2925 0.6399 0.4993 0.042 Uiso 0.508(3) 1 calc PR A 1
H6C H 0.2643 0.5582 0.5633 0.042 Uiso 0.508(3) 1 calc PR A 1
C7 C 0.4852(4) 0.4146(2) 0.6397(2) 0.0300(8) Uani 0.508(3) 1 d P A 1
H7A H 0.4760 0.3877 0.5804 0.045 Uiso 0.508(3) 1 calc PR A 1
H7B H 0.3979 0.4136 0.6536 0.045 Uiso 0.508(3) 1 calc PR A 1
H7C H 0.5498 0.3770 0.6840 0.045 Uiso 0.508(3) 1 calc PR A 1
C8 C 0.7805(3) 0.4947(2) 0.7429(2) 0.0303(8) Uani 0.508(3) 1 d P A 1
H8A H 0.8517 0.4878 0.7123 0.045 Uiso 0.508(3) 1 calc PR A 1
H8B H 0.7494 0.4319 0.7555 0.045 Uiso 0.508(3) 1 calc PR A 1
H8C H 0.8154 0.5290 0.7989 0.045 Uiso 0.508(3) 1 calc PR A 1
C9 C 0.7998(3) 0.7037(3) 0.6771(2) 0.0282(8) Uani 0.508(3) 1 d P A 1
H9A H 0.8534 0.6897 0.6352 0.042 Uiso 0.508(3) 1 calc PR A 1
H9B H 0.8527 0.6899 0.7379 0.042 Uiso 0.508(3) 1 calc PR A 1
H9C H 0.7743 0.7707 0.6726 0.042 Uiso 0.508(3) 1 calc PR A 1
C10 C 0.5182(6) 0.7609(4) 0.5463(4) 0.0247(10) Uani 0.508(3) 1 d P A 1
H10A H 0.5690 0.7661 0.5014 0.037 Uiso 0.508(3) 1 calc PR A 1
H10B H 0.5430 0.8130 0.5890 0.037 Uiso 0.508(3) 1 calc PR A 1
H10C H 0.4219 0.7642 0.5171 0.037 Uiso 0.508(3) 1 calc PR A 1
C1B C 0.4996(6) 0.5725(4) 0.6063(4) 0.0142(11) Uani 0.492(3) 1 d P A 2
C2B C 0.6025(6) 0.5268(3) 0.6725(3) 0.0147(7) Uani 0.492(3) 1 d P A 2
C3B C 0.7087(4) 0.5917(3) 0.7035(2) 0.0178(7) Uani 0.492(3) 1 d P A 2
C4B C 0.6781(9) 0.6776(4) 0.6558(6) 0.0196(12) Uani 0.492(3) 1 d P A 2
C6B C 0.3695(4) 0.5327(3) 0.5553(2) 0.0265(8) Uani 0.492(3) 1 d P A 2
H6BA H 0.3801 0.5040 0.5003 0.040 Uiso 0.492(3) 1 calc PR A 2
H6BB H 0.3026 0.5834 0.5408 0.040 Uiso 0.492(3) 1 calc PR A 2
H6BC H 0.3399 0.4845 0.5912 0.040 Uiso 0.492(3) 1 calc PR A 2
C7B C 0.6091(3) 0.4226(2) 0.6909(2) 0.0263(8) Uani 0.492(3) 1 d P A 2
H7BA H 0.6623 0.3917 0.6552 0.039 Uiso 0.492(3) 1 calc PR A 2
H7BB H 0.5182 0.3962 0.6754 0.039 Uiso 0.492(3) 1 calc PR A 2
H7BC H 0.6514 0.4117 0.7542 0.039 Uiso 0.492(3) 1 calc PR A 2
C8B C 0.8403(3) 0.5709(3) 0.7709(2) 0.0284(8) Uani 0.492(3) 1 d P A 2
H8BA H 0.9108 0.5617 0.7401 0.043 Uiso 0.492(3) 1 calc PR A 2
H8BB H 0.8312 0.5134 0.8041 0.043 Uiso 0.492(3) 1 calc PR A 2
H8BC H 0.8643 0.6243 0.8124 0.043 Uiso 0.492(3) 1 calc PR A 2
C9B C 0.7687(4) 0.7624(3) 0.6644(3) 0.0280(8) Uani 0.492(3) 1 d P A 2
H9BA H 0.8218 0.7578 0.6208 0.042 Uiso 0.492(3) 1 calc PR A 2
H9BB H 0.8290 0.7644 0.7246 0.042 Uiso 0.492(3) 1 calc PR A 2
H9BC H 0.7144 0.8202 0.6535 0.042 Uiso 0.492(3) 1 calc PR A 2
C10B C 0.4831(6) 0.7353(4) 0.5239(4) 0.0282(11) Uani 0.492(3) 1 d P A 2
H10D H 0.5155 0.7249 0.4708 0.042 Uiso 0.492(3) 1 calc PR A 2
H10E H 0.5039 0.8002 0.5453 0.042 Uiso 0.492(3) 1 calc PR A 2
H10F H 0.3857 0.7255 0.5089 0.042 Uiso 0.492(3) 1 calc PR A 2
C11 C 0.27732(18) 0.83398(13) 0.64415(12) 0.0363(4) Uani 1 1 d . . .
C12 C 0.3111(2) 0.93438(15) 0.66812(15) 0.0513(6) Uani 1 1 d . A .
H12A H 0.4089 0.9419 0.6863 0.077 Uiso 1 1 calc R . .
H12B H 0.2736 0.9527 0.7174 0.077 Uiso 1 1 calc R . .
H12C H 0.2733 0.9748 0.6165 0.077 Uiso 1 1 calc R . .
C13 C 0.1511(2) 0.81448(16) 0.57492(17) 0.0593(7) Uani 1 1 d . A .
H13A H 0.1352 0.7460 0.5705 0.089 Uiso 1 1 calc R . .
H13B H 0.1586 0.8388 0.5175 0.089 Uiso 1 1 calc R . .
H13C H 0.0760 0.8457 0.5911 0.089 Uiso 1 1 calc R . .
B1 B 1.0000 0.17869(16) 0.7500 0.0231(5) Uani 1 2 d S . .
C14 C 1.12051(16) 0.11266(12) 0.81012(10) 0.0268(3) Uani 1 1 d . B .
C15 C 1.25640(18) 0.13585(13) 0.82954(13) 0.0355(4) Uani 1 1 d . . .
H15A H 1.2825 0.1911 0.8035 0.043 Uiso 1 1 calc R B .
C16 C 1.3554(2) 0.08086(15) 0.88585(14) 0.0486(6) Uani 1 1 d . B .
H16A H 1.4472 0.0981 0.8960 0.058 Uiso 1 1 calc R . .
C17 C 1.3211(2) 0.00223(16) 0.92652(13) 0.0521(6) Uani 1 1 d . . .
H17A H 1.3885 -0.0350 0.9650 0.063 Uiso 1 1 calc R B .
C18 C 1.1888(3) -0.02212(17) 0.91114(16) 0.0590(6) Uani 1 1 d . B .
H18A H 1.1638 -0.0758 0.9400 0.071 Uiso 1 1 calc R . .
C19 C 1.0902(2) 0.03198(15) 0.85290(14) 0.0458(5) Uani 1 1 d . . .
H19A H 0.9990 0.0131 0.8421 0.055 Uiso 1 1 calc R B .
C20 C 0.9376(6) 0.2380(3) 0.8270(3) 0.0183(10) Uiso 0.500(13) 1 d P B 1
C21 C 0.9986(7) 0.3213(5) 0.8635(4) 0.0249(12) Uani 0.500(13) 1 d P B 1
H21A H 1.0691 0.3460 0.8413 0.030 Uiso 0.500(13) 1 calc PR B 1
C22 C 0.9622(9) 0.3710(4) 0.9313(3) 0.0252(14) Uani 0.500(13) 1 d P B 1
H22A H 1.0071 0.4280 0.9541 0.030 Uiso 0.500(13) 1 calc PR B 1
C23 C 0.8608(9) 0.3365(5) 0.9647(3) 0.0323(16) Uani 0.500(13) 1 d P B 1
H23A H 0.8337 0.3697 1.0102 0.039 Uiso 0.500(13) 1 calc PR B 1
C24 C 0.7989(8) 0.2529(5) 0.9310(3) 0.0321(13) Uani 0.500(13) 1 d P B 1
H24A H 0.7299 0.2278 0.9545 0.039 Uiso 0.500(13) 1 calc PR B 1
C25 C 0.8359(8) 0.2051(5) 0.8635(5) 0.0259(12) Uani 0.500(13) 1 d P B 1
H25A H 0.7907 0.1480 0.8412 0.031 Uiso 0.500(13) 1 calc PR B 1
C20B C 0.9706(6) 0.2482(3) 0.8222(2) 0.0194(11) Uiso 0.500(13) 1 d P B 2
C21B C 1.0362(6) 0.3346(5) 0.8488(4) 0.0175(11) Uani 0.500(13) 1 d P B 2
H21B H 1.1003 0.3557 0.8190 0.021 Uiso 0.500(13) 1 calc PR B 2
C22B C 1.0128(7) 0.3907(4) 0.9160(4) 0.0231(13) Uani 0.500(13) 1 d P B 2
H22B H 1.0601 0.4487 0.9309 0.028 Uiso 0.500(13) 1 calc PR B 2
C23B C 0.9215(9) 0.3630(4) 0.9611(3) 0.0267(14) Uani 0.500(13) 1 d P B 2
H23B H 0.9041 0.4019 1.0066 0.032 Uiso 0.500(13) 1 calc PR B 2
C24B C 0.8557(8) 0.2785(5) 0.9396(3) 0.0303(13) Uani 0.500(13) 1 d P B 2
H24B H 0.7926 0.2582 0.9705 0.036 Uiso 0.500(13) 1 calc PR B 2
C25B C 0.8817(8) 0.2219(5) 0.8718(5) 0.0270(13) Uani 0.500(13) 1 d P B 2
H25B H 0.8367 0.1629 0.8592 0.032 Uiso 0.500(13) 1 calc PR B 2
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'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 '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
Cnt Y1 O1 107.3 . .
Cnt Y1 O1 104.4 2_656 .
Cnt Y1 Cnt 133.6 2_656 .
O1 Y1 O1 91.88(7) 2_656 .
O1 Y1 C1B 126.69(16) 2_656 .
O1 Y1 C1B 93.53(11) . .
O1 Y1 C1B 93.53(11) 2_656 2_656
O1 Y1 C1B 126.69(16) . 2_656
C1B Y1 C1B 123.4(2) . 2_656
O1 Y1 C2B 125.56(11) 2_656 2_656
O1 Y1 C2B 114.49(15) . 2_656
C1B Y1 C2B 99.57(16) . 2_656
C1B Y1 C2B 32.33(13) 2_656 2_656
O1 Y1 C2B 114.49(15) 2_656 .
O1 Y1 C2B 125.56(11) . .
C1B Y1 C2B 32.33(13) . .
C1B Y1 C2B 99.57(16) 2_656 .
C2B Y1 C2B 88.5(2) 2_656 .
O1 Y1 C5 77.95(4) 2_656 2_656
O1 Y1 C5 97.82(4) . 2_656
C1B Y1 C5 152.57(15) . 2_656
C1B Y1 C5 33.07(14) 2_656 2_656
C2B Y1 C5 53.00(9) 2_656 2_656
C2B Y1 C5 132.59(9) . 2_656
O1 Y1 C5 97.82(5) 2_656 .
O1 Y1 C5 77.95(4) . .
C1B Y1 C5 33.07(15) . .
C1B Y1 C5 152.57(15) 2_656 .
C2B Y1 C5 132.58(9) 2_656 .
C2B Y1 C5 53.00(9) . .
C5 Y1 C5 174.00(6) 2_656 .
O1 Y1 C3B 83.04(12) 2_656 .
O1 Y1 C3B 128.03(9) . .
C1B Y1 C3B 53.10(16) . .
C1B Y1 C3B 105.26(18) 2_656 .
C2B Y1 C3B 110.02(18) 2_656 .
C2B Y1 C3B 31.57(13) . .
C5 Y1 C3B 130.75(9) 2_656 .
C5 Y1 C3B 52.01(8) . .
O1 Y1 C3B 128.03(9) 2_656 2_656
O1 Y1 C3B 83.04(12) . 2_656
C1B Y1 C3B 105.26(18) . 2_656
C1B Y1 C3B 53.10(16) 2_656 2_656
C2B Y1 C3B 31.57(13) 2_656 2_656
C2B Y1 C3B 110.02(18) . 2_656
C5 Y1 C3B 52.01(8) 2_656 2_656
C5 Y1 C3B 130.75(9) . 2_656
C3B Y1 C3B 138.3(2) . 2_656
O1 Y1 C4 105.19(16) 2_656 2_656
O1 Y1 C4 80.96(15) . 2_656
C1B Y1 C4 128.0(2) . 2_656
C1B Y1 C4 46.5(2) 2_656 2_656
C2B Y1 C4 41.91(14) 2_656 2_656
C2B Y1 C4 129.50(16) . 2_656
C5 Y1 C4 31.74(19) 2_656 2_656
C5 Y1 C4 149.13(19) . 2_656
C3B Y1 C4 150.18(18) . 2_656
C3B Y1 C4 22.88(18) 2_656 2_656
O1 Y1 C4 80.97(15) 2_656 .
O1 Y1 C4 105.19(16) . .
C1B Y1 C4 46.5(2) . .
C1B Y1 C4 128.0(2) 2_656 .
C2B Y1 C4 129.50(16) 2_656 .
C2B Y1 C4 41.91(14) . .
C5 Y1 C4 149.13(19) 2_656 .
C5 Y1 C4 31.74(19) . .
C3B Y1 C4 22.88(18) . .
C3B Y1 C4 150.18(18) 2_656 .
C4 Y1 C4 171.3(2) 2_656 .
O1 Y1 C4B 73.29(15) 2_656 .
O1 Y1 C4B 98.03(18) . .
C1B Y1 C4B 53.4(2) . .
C1B Y1 C4B 134.1(2) 2_656 .
C2B Y1 C4B 139.79(17) 2_656 .
C2B Y1 C4B 52.31(14) . .
C5 Y1 C4B 147.45(19) 2_656 .
C5 Y1 C4B 31.3(2) . .
C3B Y1 C4B 31.14(14) . .
C3B Y1 C4B 158.67(16) 2_656 .
C4 Y1 C4B 178.19(19) 2_656 .
C4 Y1 C4B 10.43(12) . .
O1 Y1 C4B 98.03(18) 2_656 2_656
O1 Y1 C4B 73.29(15) . 2_656
C1B Y1 C4B 134.1(3) . 2_656
C1B Y1 C4B 53.4(2) 2_656 2_656
C2B Y1 C4B 52.31(14) 2_656 2_656
C2B Y1 C4B 139.79(17) . 2_656
C5 Y1 C4B 31.3(2) 2_656 2_656
C5 Y1 C4B 147.45(19) . 2_656
C3B Y1 C4B 158.67(16) . 2_656
C3B Y1 C4B 31.14(14) 2_656 2_656
C4 Y1 C4B 10.43(12) 2_656 2_656
C4 Y1 C4B 178.19(18) . 2_656
C4B Y1 C4B 167.8(2) . 2_656
O1 Y1 C1 83.23(12) 2_656 2_656
O1 Y1 C1 128.01(17) . 2_656
C1B Y1 C1 130.12(16) . 2_656
C1B Y1 C1 10.36(12) 2_656 2_656
C2B Y1 C1 42.69(14) 2_656 2_656
C2B Y1 C1 102.8(2) . 2_656
C5 Y1 C1 30.50(17) 2_656 2_656
C5 Y1 C1 154.03(17) . 2_656
C3B Y1 C1 102.79(18) . 2_656
C3B Y1 C1 61.56(15) 2_656 2_656
C4 Y1 C1 51.4(2) 2_656 2_656
C4 Y1 C1 124.7(2) . 2_656
C4B Y1 C1 128.9(2) . 2_656
C4B Y1 C1 56.5(2) 2_656 2_656
O1 Y1 C1 128.01(17) 2_656 .
O1 Y1 C1 83.23(12) . .
C1B Y1 C1 10.36(12) . .
C1B Y1 C1 130.12(16) 2_656 .
C2B Y1 C1 102.8(2) 2_656 .
C2B Y1 C1 42.69(13) . .
C5 Y1 C1 154.03(17) 2_656 .
C5 Y1 C1 30.50(17) . .
C3B Y1 C1 61.56(15) . .
C3B Y1 C1 102.79(18) 2_656 .
C4 Y1 C1 124.7(2) 2_656 .
C4 Y1 C1 51.4(2) . .
C4B Y1 C1 56.5(2) . .
C4B Y1 C1 128.9(2) 2_656 .
C1 Y1 C1 138.0(3) 2_656 .
O1 Y1 C3 129.13(8) 2_656 2_656
O1 Y1 C3 99.41(14) . 2_656
C1B Y1 C3 102.07(18) . 2_656
C1B Y1 C3 41.36(15) 2_656 2_656
C2B Y1 C3 15.09(10) 2_656 2_656
C2B Y1 C3 98.47(18) . 2_656
C5 Y1 C3 51.50(8) 2_656 2_656
C5 Y1 C3 133.02(8) . 2_656
C3B Y1 C3 123.5(2) . 2_656
C3B Y1 C3 16.51(10) 2_656 2_656
C4 Y1 C3 31.07(13) 2_656 2_656
C4 Y1 C3 140.38(16) . 2_656
C4B Y1 C3 150.74(16) . 2_656
C4B Y1 C3 41.32(14) 2_656 2_656
C1 Y1 C3 51.13(14) 2_656 2_656
C1 Y1 C3 102.62(18) . 2_656
O1 Y1 C3 99.41(14) 2_656 .
O1 Y1 C3 129.13(8) . .
C1B Y1 C3 41.36(15) . .
C1B Y1 C3 102.07(18) 2_656 .
C2B Y1 C3 98.47(18) 2_656 .
C2B Y1 C3 15.09(10) . .
C5 Y1 C3 133.02(8) 2_656 .
C5 Y1 C3 51.50(8) . .
C3B Y1 C3 16.51(10) . .
C3B Y1 C3 123.5(2) 2_656 .
C4 Y1 C3 140.38(16) 2_656 .
C4 Y1 C3 31.07(13) . .
C4B Y1 C3 41.32(14) . .
C4B Y1 C3 150.74(16) 2_656 .
C1 Y1 C3 102.62(18) 2_656 .
C1 Y1 C3 51.13(14) . .
C3 Y1 C3 110.3(2) 2_656 .
O1 Y1 C2 113.51(11) 2_656 2_656
O1 Y1 C2 129.13(11) . 2_656
C1B Y1 C2 103.28(14) . 2_656
C1B Y1 C2 21.32(14) 2_656 2_656
C2B Y1 C2 16.16(10) 2_656 2_656
C2B Y1 C2 84.25(12) . 2_656
C5 Y1 C2 50.77(9) 2_656 2_656
C5 Y1 C2 135.22(9) . 2_656
C3B Y1 C2 99.40(14) . 2_656
C3B Y1 C2 46.35(12) 2_656 2_656
C4 Y1 C2 50.89(14) 2_656 2_656
C4 Y1 C2 121.27(16) . 2_656
C4B Y1 C2 130.52(18) . 2_656
C4B Y1 C2 60.51(14) 2_656 2_656
C1 Y1 C2 30.96(11) 2_656 2_656
C1 Y1 C2 109.1(2) . 2_656
C3 Y1 C2 30.45(12) 2_656 2_656
C3 Y1 C2 90.92(13) . 2_656
O1 Y1 C2 129.12(11) 2_656 .
O1 Y1 C2 113.51(11) . .
C1B Y1 C2 21.32(14) . .
C1B Y1 C2 103.28(14) 2_656 .
C2B Y1 C2 84.25(12) 2_656 .
C2B Y1 C2 16.16(10) . .
C5 Y1 C2 135.22(9) 2_656 .
C5 Y1 C2 50.77(9) . .
C3B Y1 C2 46.35(12) . .
C3B Y1 C2 99.40(14) 2_656 .
C4 Y1 C2 121.27(16) 2_656 .
C4 Y1 C2 50.88(14) . .
C4B Y1 C2 60.51(14) . .
C4B Y1 C2 130.52(18) 2_656 .
C1 Y1 C2 109.1(2) 2_656 .
C1 Y1 C2 30.95(11) . .
C3 Y1 C2 90.92(13) 2_656 .
C3 Y1 C2 30.45(12) . .
C2 Y1 C2 84.45(16) 2_656 .
C11 O1 Y1 176.05(14) . .
C1 C5 C4B 127.1(3) . .
C1 C5 C4 109.0(3) . .
C4B C5 C4 19.4(2) . .
C1 C5 C1B 19.2(2) . .
C4B C5 C1B 108.1(3) . .
C4 C5 C1B 89.7(3) . .
C1 C5 C10B 106.0(3) . .
C4B C5 C10B 126.9(3) . .
C4 C5 C10B 143.6(4) . .
C1B C5 C10B 124.7(3) . .
C1 C5 C10 126.0(3) . .
C4B C5 C10 106.7(3) . .
C4 C5 C10 125.0(3) . .
C1B C5 C10 145.2(3) . .
C10B C5 C10 21.6(2) . .
C1 C5 Y1 76.8(3) . .
C4B C5 Y1 76.1(4) . .
C4 C5 Y1 75.0(3) . .
C1B C5 Y1 71.0(3) . .
C10B C5 Y1 123.7(2) . .
C10 C5 Y1 116.0(2) . .
C5 C1 C2 107.9(4) . .
C5 C1 C6 129.0(4) . .
C2 C1 C6 123.0(6) . .
C5 C1 Y1 72.7(3) . .
C2 C1 Y1 76.3(3) . .
C6 C1 Y1 119.4(4) . .
C3 C2 C1 108.2(4) . .
C3 C2 C7 126.4(4) . .
C1 C2 C7 124.4(5) . .
C3 C2 Y1 74.2(2) . .
C1 C2 Y1 72.8(3) . .
C7 C2 Y1 127.7(2) . .
C2 C3 C4 107.6(5) . .
C2 C3 C8 128.4(4) . .
C4 C3 C8 123.8(5) . .
C2 C3 Y1 75.4(2) . .
C4 C3 Y1 72.3(4) . .
C8 C3 Y1 122.9(2) . .
C3 C4 C5 107.3(5) . .
C3 C4 C9 126.2(6) . .
C5 C4 C9 126.2(4) . .
C3 C4 Y1 76.7(4) . .
C5 C4 Y1 73.2(3) . .
C9 C4 Y1 120.3(4) . .
C2B C1B C5 106.3(4) . .
C2B C1B C6B 128.0(5) . .
C5 C1B C6B 125.6(3) . .
C2B C1B Y1 75.5(3) . .
C5 C1B Y1 75.9(3) . .
C6B C1B Y1 116.4(4) . .
C3B C2B C1B 108.5(4) . .
C3B C2B C7B 125.4(4) . .
C1B C2B C7B 124.8(5) . .
C3B C2B Y1 75.6(2) . .
C1B C2B Y1 72.2(3) . .
C7B C2B Y1 128.2(2) . .
C2B C3B C4B 109.3(4) . .
C2B C3B C8B 125.9(4) . .
C4B C3B C8B 124.6(5) . .
C2B C3B Y1 72.79(19) . .
C4B C3B Y1 75.7(4) . .
C8B C3B Y1 122.2(2) . .
C3B C4B C5 107.7(4) . .
C3B C4B C9B 126.0(7) . .
C5 C4B C9B 126.2(6) . .
C3B C4B Y1 73.2(4) . .
C5 C4B Y1 72.5(4) . .
C9B C4B Y1 122.7(4) . .
O1 C11 C13 121.20(18) . .
O1 C11 C12 121.15(17) . .
C13 C11 C12 117.65(16) . .
C20B B1 C20B 103.1(4) . 2_756
C20B B1 C14 120.1(2) . 2_756
C20B B1 C14 101.89(15) 2_756 2_756
C20B B1 C14 101.89(14) . .
C20B B1 C14 120.1(2) 2_756 .
C14 B1 C14 110.61(17) 2_756 .
C20B B1 C20 111.7(3) . 2_756
C20B B1 C20 12.89(18) 2_756 2_756
C14 B1 C20 104.24(13) 2_756 2_756
C14 B1 C20 108.0(2) . 2_756
C20B B1 C20 12.89(18) . .
C20B B1 C20 111.7(3) 2_756 .
C14 B1 C20 108.0(2) 2_756 .
C14 B1 C20 104.24(13) . .
C20 B1 C20 121.7(4) 2_756 .
C15 C14 C19 115.26(16) . .
C15 C14 B1 124.10(15) . .
C19 C14 B1 120.36(15) . .
C14 C15 C16 122.4(2) . .
C17 C16 C15 120.4(2) . .
C18 C17 C16 119.36(18) . .
C17 C18 C19 120.0(2) . .
C14 C19 C18 122.6(2) . .
C21 C20 C25 115.2(4) . .
C21 C20 B1 119.1(4) . .
C25 C20 B1 125.4(4) . .
C20 C21 C22 123.6(5) . .
C23 C22 C21 119.2(5) . .
C22 C23 C24 119.0(4) . .
C23 C24 C25 120.9(5) . .
C24 C25 C20 122.1(5) . .
C25B C20B C21B 113.8(4) . .
C25B C20B B1 120.3(4) . .
C21B C20B B1 125.7(4) . .
C22B C21B C20B 123.7(4) . .
C23B C22B C21B 120.2(4) . .
C24B C23B C22B 119.1(4) . .
C23B C24B C25B 120.0(5) . .
C20B C25B C24B 123.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Cnt 2.328 .
Y1 O1 2.2714(12) 2_656
Y1 O1 2.2714(12) .
Y1 C1B 2.538(7) .
Y1 C1B 2.538(7) 2_656
Y1 C2B 2.580(3) 2_656
Y1 C2B 2.581(3) .
Y1 C5 2.6031(14) 2_656
Y1 C5 2.6031(14) .
Y1 C3B 2.617(3) .
Y1 C3B 2.617(3) 2_656
Y1 C4 2.627(8) 2_656
Y1 C4 2.627(8) .
Y1 C4B 2.650(9) .
Y1 C4B 2.650(9) 2_656
Y1 C1 2.653(6) 2_656
Y1 C1 2.653(6) .
Y1 C3 2.684(4) 2_656
Y1 C3 2.684(4) .
Y1 C2 2.699(3) 2_656
Y1 C2 2.699(3) .
O1 C11 1.226(2) .
C5 C1 1.384(8) .
C5 C4B 1.420(9) .
C5 C4 1.430(9) .
C5 C1B 1.465(7) .
C5 C10B 1.490(7) .
C5 C10 1.516(6) .
C1 C2 1.429(5) .
C1 C6 1.509(6) .
C2 C3 1.414(6) .
C2 C7 1.521(5) .
C3 C4 1.423(6) .
C3 C8 1.507(5) .
C4 C9 1.499(8) .
C1B C2B 1.425(5) .
C1B C6B 1.480(7) .
C2B C3B 1.414(6) .
C2B C7B 1.498(5) .
C3B C4B 1.414(6) .
C3B C8B 1.513(5) .
C4B C9B 1.504(7) .
C11 C13 1.484(3) .
C11 C12 1.485(3) .
B1 C20B 1.580(4) .
B1 C20B 1.580(4) 2_756
B1 C14 1.639(2) 2_756
B1 C14 1.639(2) .
B1 C20 1.720(5) 2_756
B1 C20 1.720(5) .
C14 C15 1.395(2) .
C14 C19 1.396(3) .
C15 C16 1.396(3) .
C16 C17 1.370(3) .
C17 C18 1.367(4) .
C18 C19 1.400(3) .
C20 C21 1.385(7) .
C20 C25 1.397(7) .
C21 C22 1.399(8) .
C22 C23 1.374(7) .
C23 C24 1.379(7) .
C24 C25 1.386(9) .
C20B C25B 1.396(7) .
C20B C21B 1.405(7) .
C21B C22B 1.382(7) .
C22B C23B 1.372(7) .
C23B C24B 1.371(7) .
C24B C25B 1.403(9) .
