#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324977.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_4324977
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            'C60 H90 N9 Y3'
_chemical_formula_weight         1204.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 105.7323(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2813(8)
_cell_length_b                   14.5879(6)
_cell_length_c                   19.2893(7)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.48
_cell_volume                     6034.9(4)
_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 0.985
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35641
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  0.6083
_exptl_absorpt_correction_T_min  0.3895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0247
_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)+(0.0349P)²+5.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                6529
_reflns_number_total             7374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000409_si_002_01.cif
_cod_data_source_block           mrm18
_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               4324977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Y1 Y 0.5000 0.073751(13) 0.2500 0.01702(5) Uani 1 2 d S
Y2 Y 0.356781(6) 0.470400(9) 0.129359(7) 0.01638(5) Uani 1 1 d .
N1 N 0.43978(7) 0.18847(10) 0.17975(9) 0.0320(3) Uani 1 1 d .
N2 N 0.40688(7) 0.25187(9) 0.16814(8) 0.0241(3) Uani 1 1 d .
N3 N 0.37276(7) 0.31454(10) 0.15545(9) 0.0321(3) Uani 1 1 d .
N4 N 0.44721(6) 0.50072(13) 0.21968(8) 0.0334(4) Uani 1 1 d .
N5 N 0.5000 0.50049(15) 0.2500 0.0244(4) Uani 1 2 d S
C1 C 0.55995(8) 0.09202(12) 0.15060(9) 0.0254(3) Uani 1 1 d .
C2 C 0.60547(7) 0.06054(11) 0.21240(9) 0.0224(3) Uani 1 1 d .
C3 C 0.59041(8) -0.03020(11) 0.22689(11) 0.0292(4) Uani 1 1 d .
C4 C 0.53565(9) -0.05565(13) 0.17398(12) 0.0358(4) Uani 1 1 d .
C5 C 0.51606(8) 0.02060(14) 0.12725(10) 0.0345(4) Uani 1 1 d .
C6 C 0.56139(10) 0.18359(15) 0.11536(12) 0.0418(5) Uani 1 1 d .
H6A H 0.5675 0.2321 0.1518 0.063 Uiso 1 1 calc R
H6B H 0.5218 0.1936 0.0787 0.063 Uiso 1 1 calc R
H6C H 0.5957 0.1848 0.0926 0.063 Uiso 1 1 calc R
C7 C 0.66340(8) 0.11059(13) 0.25302(10) 0.0312(4) Uani 1 1 d .
H7A H 0.6998 0.0839 0.2412 0.047 Uiso 1 1 calc R
H7B H 0.6683 0.1050 0.3049 0.047 Uiso 1 1 calc R
H7C H 0.6598 0.1755 0.2394 0.047 Uiso 1 1 calc R
C8 C 0.63134(10) -0.08972(15) 0.28476(14) 0.0483(6) Uani 1 1 d .
H8A H 0.6136 -0.1515 0.2819 0.072 Uiso 1 1 calc R
H8B H 0.6337 -0.0634 0.3322 0.072 Uiso 1 1 calc R
H8C H 0.6733 -0.0929 0.2778 0.072 Uiso 1 1 calc R
C9 C 0.50878(11) -0.15117(16) 0.15962(17) 0.0648(8) Uani 1 1 d .
H9A H 0.5246 -0.1805 0.1224 0.097 Uiso 1 1 calc R
H9B H 0.4632 -0.1475 0.1432 0.097 Uiso 1 1 calc R
H9C H 0.5211 -0.1874 0.2040 0.097 Uiso 1 1 calc R
C10 C 0.45884(10) 0.0231(2) 0.06330(12) 0.0591(8) Uani 1 1 d .
H10A H 0.4575 0.0815 0.0378 0.089 Uiso 1 1 calc R
H10B H 0.4213 0.0170 0.0801 0.089 Uiso 1 1 calc R
H10C H 0.4607 -0.0276 0.0306 0.089 Uiso 1 1 calc R
C11 C 0.43803(8) 0.46442(11) 0.05279(8) 0.0220(3) Uani 1 1 d .
C12 C 0.38746(8) 0.41051(11) 0.01349(8) 0.0207(3) Uani 1 1 d .
C13 C 0.33549(8) 0.46889(11) -0.01289(8) 0.0242(3) Uani 1 1 d .
C14 C 0.35458(9) 0.55988(11) 0.00971(9) 0.0269(4) Uani 1 1 d .
C15 C 0.41781(9) 0.55669(11) 0.05084(9) 0.0253(3) Uani 1 1 d .
C16 C 0.50268(8) 0.43010(14) 0.08932(9) 0.0301(4) Uani 1 1 d .
H16A H 0.5228 0.4090 0.0529 0.045 Uiso 1 1 calc R
H16B H 0.5000 0.3791 0.1214 0.045 Uiso 1 1 calc R
H16C H 0.5273 0.4799 0.1174 0.045 Uiso 1 1 calc R
C17 C 0.38964(9) 0.30982(11) -0.00319(9) 0.0280(4) Uani 1 1 d .
H17A H 0.3510 0.2804 0.0002 0.042 Uiso 1 1 calc R
H17B H 0.4253 0.2815 0.0314 0.042 Uiso 1 1 calc R
H17C H 0.3940 0.3022 -0.0521 0.042 Uiso 1 1 calc R
C18 C 0.27456(9) 0.44058(15) -0.06390(10) 0.0347(4) Uani 1 1 d .
H18A H 0.2804 0.4303 -0.1119 0.052 Uiso 1 1 calc R
H18B H 0.2436 0.4891 -0.0665 0.052 Uiso 1 1 calc R
H18C H 0.2600 0.3839 -0.0466 0.052 Uiso 1 1 calc R
C19 C 0.31912(11) 0.64680(13) -0.01565(10) 0.0404(5) Uani 1 1 d .
H19A H 0.3300 0.6697 -0.0585 0.061 Uiso 1 1 calc R
H19B H 0.3300 0.6930 0.0226 0.061 Uiso 1 1 calc R
H19C H 0.2743 0.6344 -0.0276 0.061 Uiso 1 1 calc R
C20 C 0.45677(11) 0.63880(13) 0.08280(11) 0.0408(5) Uani 1 1 d .
H20A H 0.4975 0.6181 0.1124 0.061 Uiso 1 1 calc R
H20B H 0.4356 0.6734 0.1128 0.061 Uiso 1 1 calc R
H20C H 0.4625 0.6782 0.0440 0.061 Uiso 1 1 calc R
C21 C 0.31510(7) 0.55724(10) 0.22766(8) 0.0186(3) Uani 1 1 d .
C22 C 0.30037(7) 0.46326(10) 0.23280(9) 0.0200(3) Uani 1 1 d .
C23 C 0.25453(7) 0.43917(12) 0.16831(10) 0.0247(3) Uani 1 1 d .
C24 C 0.24111(7) 0.51815(12) 0.12392(9) 0.0258(3) Uani 1 1 d .
C25 C 0.27898(8) 0.59078(11) 0.16047(9) 0.0227(3) Uani 1 1 d .
C26 C 0.35684(8) 0.61554(12) 0.28548(9) 0.0275(4) Uani 1 1 d .
H26A H 0.3866 0.6486 0.2654 0.041 Uiso 1 1 calc R
H26B H 0.3796 0.5763 0.3251 0.041 Uiso 1 1 calc R
H26C H 0.3315 0.6596 0.3035 0.041 Uiso 1 1 calc R
C27 C 0.32657(9) 0.40176(12) 0.29617(10) 0.0301(4) Uani 1 1 d .
H27A H 0.2935 0.3853 0.3186 0.045 Uiso 1 1 calc R
H27B H 0.3601 0.4338 0.3313 0.045 Uiso 1 1 calc R
H27C H 0.3432 0.3460 0.2799 0.045 Uiso 1 1 calc R
C28 C 0.22265(9) 0.34741(14) 0.15148(12) 0.0401(5) Uani 1 1 d .
H28A H 0.2456 0.3014 0.1855 0.060 Uiso 1 1 calc R
H28B H 0.2217 0.3292 0.1023 0.060 Uiso 1 1 calc R
H28C H 0.1799 0.3520 0.1557 0.060 Uiso 1 1 calc R
C29 C 0.18752(9) 0.52545(17) 0.05654(11) 0.0430(5) Uani 1 1 d .
H29A H 0.1484 0.5335 0.0699 0.065 Uiso 1 1 calc R
H29B H 0.1852 0.4693 0.0280 0.065 Uiso 1 1 calc R
H29C H 0.1942 0.5782 0.0280 0.065 Uiso 1 1 calc R
C30 C 0.27446(11) 0.69069(12) 0.13968(10) 0.0373(5) Uani 1 1 d .
H30A H 0.2540 0.7246 0.1708 0.056 Uiso 1 1 calc R
H30B H 0.2500 0.6970 0.0894 0.056 Uiso 1 1 calc R
H30C H 0.3164 0.7155 0.1454 0.056 Uiso 1 1 calc R
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'
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
Cnt1 Y1 N1 104.1 . .
Cnt1 Y1 N1 104.9 2_655 .
Cnt1 Y1 Cnt1 139.0 2_655 .
Cnt2 Y2 N3 104.9 . .
Cnt2 Y2 N4 103.7 . .
Cnt2 Y3 N3 104.8 . .
Cnt2 Y3 N4 102.7 . .
Cnt2 Y2 Cnt3 140.4 . .
N1 Y1 N1 88.42(8) 2_655 .
N1 Y1 C5 122.79(6) 2_655 .
N1 Y1 C5 83.39(6) . .
N1 Y1 C5 83.39(6) 2_655 2_655
N1 Y1 C5 122.79(6) . 2_655
C5 Y1 C5 145.39(10) . 2_655
N1 Y1 C1 91.43(5) 2_655 .
N1 Y1 C1 80.21(5) . .
C5 Y1 C1 31.37(6) . .
C5 Y1 C1 156.07(5) 2_655 .
N1 Y1 C1 80.21(5) 2_655 2_655
N1 Y1 C1 91.43(5) . 2_655
C5 Y1 C1 156.07(5) . 2_655
C5 Y1 C1 31.37(6) 2_655 2_655
C1 Y1 C1 168.37(8) . 2_655
N1 Y1 C4 128.50(5) 2_655 .
N1 Y1 C4 113.71(6) . .
C5 Y1 C4 31.47(7) . .
C5 Y1 C4 115.33(7) 2_655 .
C1 Y1 C4 51.62(6) . .
C1 Y1 C4 139.96(6) 2_655 .
N1 Y1 C4 113.71(6) 2_655 2_655
N1 Y1 C4 128.50(5) . 2_655
C5 Y1 C4 115.33(7) . 2_655
C5 Y1 C4 31.47(7) 2_655 2_655
C1 Y1 C4 139.96(6) . 2_655
C1 Y1 C4 51.62(6) 2_655 2_655
C4 Y1 C4 88.77(9) . 2_655
N1 Y1 C2 78.35(5) 2_655 .
N1 Y1 C2 107.84(5) . .
C5 Y1 C2 51.60(5) . .
C5 Y1 C2 125.30(5) 2_655 .
C1 Y1 C2 31.12(5) . .
C1 Y1 C2 150.56(5) 2_655 .
C4 Y1 C2 51.17(5) . .
C4 Y1 C2 121.53(5) 2_655 .
N1 Y1 C2 107.84(5) 2_655 2_655
N1 Y1 C2 78.35(5) . 2_655
C5 Y1 C2 125.30(5) . 2_655
C5 Y1 C2 51.60(5) 2_655 2_655
C1 Y1 C2 150.56(5) . 2_655
C1 Y1 C2 31.12(5) 2_655 2_655
C4 Y1 C2 121.53(5) . 2_655
C4 Y1 C2 51.17(5) 2_655 2_655
C2 Y1 C2 171.65(7) . 2_655
N1 Y1 C3 99.45(5) 2_655 .
N1 Y1 C3 130.92(6) . .
C5 Y1 C3 51.69(6) . .
C5 Y1 C3 106.26(6) 2_655 .
C1 Y1 C3 51.46(6) . .
C1 Y1 C3 137.63(6) 2_655 .
C4 Y1 C3 30.92(6) . .
C4 Y1 C3 92.36(6) 2_655 .
C2 Y1 C3 30.89(5) . .
C2 Y1 C3 140.80(5) 2_655 .
N1 Y1 C3 130.92(6) 2_655 2_655
N1 Y1 C3 99.45(5) . 2_655
C5 Y1 C3 106.26(6) . 2_655
C5 Y1 C3 51.69(6) 2_655 2_655
C1 Y1 C3 137.63(6) . 2_655
C1 Y1 C3 51.46(6) 2_655 2_655
C4 Y1 C3 92.35(6) . 2_655
C4 Y1 C3 30.92(6) 2_655 2_655
C2 Y1 C3 140.80(5) . 2_655
C2 Y1 C3 30.89(5) 2_655 2_655
C3 Y1 C3 110.30(8) . 2_655
N4 Y2 N3 88.46(6) . .
N4 Y2 C15 82.02(6) . .
N3 Y2 C15 121.36(5) . .
N4 Y2 C23 117.54(5) . .
N3 Y2 C23 82.11(5) . .
C15 Y2 C23 151.27(6) . .
N4 Y2 C11 80.69(5) . .
N3 Y2 C11 90.04(5) . .
C15 Y2 C11 31.34(5) . .
C23 Y2 C11 159.72(5) . .
N4 Y2 C22 86.23(5) . .
N3 Y2 C22 82.78(5) . .
C15 Y2 C22 152.58(5) . .
C23 Y2 C22 31.41(5) . .
C11 Y2 C22 165.26(5) . .
N4 Y2 C14 111.62(6) . .
N3 Y2 C14 129.45(5) . .
C15 Y2 C14 31.29(6) . .
C23 Y2 C14 121.61(6) . .
C11 Y2 C14 51.53(5) . .
C22 Y2 C14 141.49(5) . .
N4 Y2 C24 128.17(5) . .
N3 Y2 C24 110.80(6) . .
C15 Y2 C24 120.28(6) . .
C23 Y2 C24 31.22(6) . .
C11 Y2 C24 142.98(5) . .
C22 Y2 C24 51.69(5) . .
C14 Y2 C24 92.76(6) . .
N4 Y2 C25 101.06(5) . .
N3 Y2 C25 131.90(5) . .
C15 Y2 C25 106.68(5) . .
C23 Y2 C25 51.54(5) . .
C11 Y2 C25 137.89(5) . .
C22 Y2 C25 51.55(5) . .
C14 Y2 C25 90.69(5) . .
C24 Y2 C25 31.07(5) . .
N4 Y2 C21 76.88(5) . .
N3 Y2 C21 111.96(5) . .
C15 Y2 C21 121.49(5) . .
C23 Y2 C21 51.56(5) . .
C11 Y2 C21 147.80(5) . .
C22 Y2 C21 31.18(5) . .
C14 Y2 C21 117.53(5) . .
C24 Y2 C21 51.34(5) . .
C25 Y2 C21 30.98(5) . .
N4 Y2 C13 130.76(5) . .
N3 Y2 C13 100.88(5) . .
C15 Y2 C13 51.75(5) . .
C23 Y2 C13 111.63(5) . .
C11 Y2 C13 51.44(5) . .
C22 Y2 C13 142.62(5) . .
C14 Y2 C13 31.24(5) . .
C24 Y2 C13 93.56(5) . .
C25 Y2 C13 107.17(5) . .
C21 Y2 C13 138.13(5) . .
N4 Y2 C12 108.98(5) . .
N3 Y2 C12 78.58(5) . .
C15 Y2 C12 51.56(5) . .
C23 Y2 C12 128.69(5) . .
C11 Y2 C12 31.03(5) . .
C22 Y2 C12 155.42(5) . .
C14 Y2 C12 51.32(5) . .
C24 Y2 C12 121.58(5) . .
C25 Y2 C12 137.94(5) . .
C21 Y2 C12 168.46(5) . .
C13 Y2 C12 30.93(5) . .
N2 N1 Y1 156.12(13) . .
N1 N2 N3 178.5(2) . .
N2 N3 Y2 149.01(13) . .
N5 N4 Y2 158.55(13) . .
N4 N5 N4 179.7(3) . 2_655
C2 C1 C5 107.72(16) . .
C2 C1 C6 124.80(17) . .
C5 C1 C6 127.40(17) . .
C2 C1 Y1 75.10(9) . .
C5 C1 Y1 73.38(10) . .
C6 C1 Y1 119.79(11) . .
C3 C2 C1 108.44(15) . .
C3 C2 C7 124.62(16) . .
C1 C2 C7 126.75(16) . .
C3 C2 Y1 74.80(9) . .
C1 C2 Y1 73.78(9) . .
C7 C2 Y1 121.45(11) . .
C4 C3 C2 107.97(16) . .
C4 C3 C8 127.86(17) . .
C2 C3 C8 123.86(17) . .
C4 C3 Y1 74.05(10) . .
C2 C3 Y1 74.30(9) . .
C8 C3 Y1 122.57(14) . .
C3 C4 C5 107.98(16) . .
C3 C4 C9 126.6(2) . .
C5 C4 C9 124.5(2) . .
C3 C4 Y1 75.03(10) . .
C5 C4 Y1 72.92(10) . .
C9 C4 Y1 126.62(14) . .
C1 C5 C4 107.86(16) . .
C1 C5 C10 126.7(2) . .
C4 C5 C10 125.5(2) . .
C1 C5 Y1 75.25(10) . .
C4 C5 Y1 75.61(11) . .
C10 C5 Y1 116.10(13) . .
C12 C11 C15 108.22(15) . .
C12 C11 C16 125.98(15) . .
C15 C11 C16 125.79(15) . .
C12 C11 Y2 75.51(9) . .
C15 C11 Y2 73.79(9) . .
C16 C11 Y2 117.68(11) . .
C11 C12 C13 108.26(14) . .
C11 C12 C17 126.10(15) . .
C13 C12 C17 125.44(15) . .
C11 C12 Y2 73.47(9) . .
C13 C12 Y2 74.49(9) . .
C17 C12 Y2 122.06(11) . .
C12 C13 C14 107.63(15) . .
C12 C13 C18 125.14(16) . .
C14 C13 C18 126.72(16) . .
C12 C13 Y2 74.58(9) . .
C14 C13 Y2 73.82(9) . .
C18 C13 Y2 123.75(12) . .
C15 C14 C13 108.02(15) . .
C15 C14 C19 124.36(17) . .
C13 C14 C19 126.77(17) . .
C15 C14 Y2 73.41(9) . .
C13 C14 Y2 74.94(9) . .
C19 C14 Y2 125.78(12) . .
C11 C15 C14 107.86(15) . .
C11 C15 C20 126.84(17) . .
C14 C15 C20 125.22(17) . .
C11 C15 Y2 74.87(9) . .
C14 C15 Y2 75.30(10) . .
C20 C15 Y2 118.50(11) . .
C25 C21 C22 108.25(14) . .
C25 C21 C26 124.52(15) . .
C22 C21 C26 126.98(14) . .
C25 C21 Y2 74.48(9) . .
C22 C21 Y2 73.78(9) . .
C26 C21 Y2 122.28(10) . .
C21 C22 C23 107.59(14) . .
C21 C22 C27 126.01(15) . .
C23 C22 C27 126.36(15) . .
C21 C22 Y2 75.04(9) . .
C23 C22 Y2 74.00(9) . .
C27 C22 Y2 118.73(10) . .
C24 C23 C22 108.12(14) . .
C24 C23 C28 125.52(16) . .
C22 C23 C28 126.27(17) . .
C24 C23 Y2 75.14(9) . .
C22 C23 Y2 74.60(9) . .
C28 C23 Y2 119.13(11) . .
C25 C24 C23 107.90(14) . .
C25 C24 C29 126.87(17) . .
C23 C24 C29 124.36(17) . .
C25 C24 Y2 74.62(9) . .
C23 C24 Y2 73.64(9) . .
C29 C24 Y2 125.93(12) . .
C21 C25 C24 108.13(14) . .
C21 C25 C30 123.95(15) . .
C24 C25 C30 127.04(16) . .
C21 C25 Y2 74.54(9) . .
C24 C25 Y2 74.31(9) . .
C30 C25 Y2 125.55(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Cnt1 2.345 .
Y2 Cnt2 2.348 .
Y2 Cnt3 2.348 .
Y1 N1 2.3347(14) 2_655
Y1 N1 2.3348(14) .
Y1 C5 2.6067(18) .
Y1 C5 2.6067(18) 2_655
Y1 C1 2.6306(17) .
Y1 C1 2.6306(17) 2_655
Y1 C4 2.6413(18) .
Y1 C4 2.6413(18) 2_655
Y1 C2 2.6475(15) .
Y1 C2 2.6476(15) 2_655
Y1 C3 2.6539(16) .
Y1 C3 2.6539(16) 2_655
Y2 N4 2.3211(14) .
Y2 N3 2.3351(14) .
Y2 C15 2.6161(16) .
Y2 C23 2.6251(16) .
Y2 C11 2.6299(16) .
Y2 C22 2.6328(15) .
Y2 C14 2.6404(16) .
Y2 C24 2.6443(16) .
Y2 C25 2.6482(15) .
Y2 C21 2.6490(15) .
Y2 C13 2.6549(16) .
Y2 C12 2.6561(16) .
N1 N2 1.1635(19) .
N2 N3 1.1716(19) .
N4 N5 1.1629(14) .
N5 N4 1.1629(14) 2_655
C1 C2 1.416(2) .
C1 C5 1.416(3) .
C1 C6 1.503(3) .
C2 C3 1.412(2) .
C2 C7 1.505(2) .
C3 C4 1.412(3) .
C3 C8 1.510(3) .
C4 C5 1.424(3) .
C4 C9 1.512(3) .
C5 C10 1.515(3) .
C11 C12 1.414(2) .
C11 C15 1.417(2) .
C11 C16 1.507(2) .
C12 C13 1.416(2) .
C12 C17 1.507(2) .
C13 C14 1.426(2) .
C13 C18 1.503(2) .
C14 C15 1.418(3) .
C14 C19 1.504(2) .
C15 C20 1.509(2) .
C21 C25 1.415(2) .
C21 C22 1.419(2) .
C21 C26 1.507(2) .
C22 C23 1.423(2) .
C22 C27 1.501(2) .
C23 C24 1.418(3) .
C23 C28 1.509(2) .
C24 C25 1.417(2) .
C24 C29 1.512(2) .
C25 C30 1.508(2) .
