#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:46:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178581 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/92/4069227.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_4069227
loop_
_publ_author_name
'Kenward, Alyson L.'
'Piers, Warren E.'
'Parvez, Masood'
_publ_section_title
;
 Low-Coordinate Organoyttrium Complexes Supported by β-Diketiminato
 Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3012
_journal_paper_doi               10.1021/om900082d
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C42 H61 I2 N2 Y'
_chemical_formula_weight         936.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.410(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.131(2)
_cell_length_b                   20.410(4)
_cell_length_c                   16.979(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4206.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18313
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+3.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                6227
_reflns_number_total             9616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900082d_si_002.cif
_cod_data_source_block           p11
_cod_original_cell_volume        4206.8(14)
_cod_database_code               4069227
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.47473(3) -0.110072(14) 0.29168(2) 0.03624(10) Uani 1 1 d . . .
I2 I 0.34235(2) 0.020683(14) 0.468588(17) 0.02963(9) Uani 1 1 d . . .
Y1 Y 0.47957(3) 0.022730(19) 0.35568(2) 0.02219(10) Uani 1 1 d . . .
N1 N 0.3231(3) 0.05533(16) 0.2374(2) 0.0229(8) Uani 1 1 d . . .
N2 N 0.5556(3) 0.10732(15) 0.3120(2) 0.0208(7) Uani 1 1 d . . .
C3 C 0.2035(3) 0.1586(2) 0.2223(3) 0.0272(10) Uani 1 1 d . . .
C4 C 0.3070(3) 0.11447(19) 0.2603(3) 0.0242(9) Uani 1 1 d . . .
C5 C 0.3960(3) 0.14384(19) 0.3347(2) 0.0219(9) Uani 1 1 d . . .
H5 H 0.3743 0.1602 0.3783 0.026 Uiso 1 1 calc R . .
C6 C 0.5075(3) 0.15065(19) 0.3492(2) 0.0234(9) Uani 1 1 d . . .
C7 C 0.5743(3) 0.1993(2) 0.4214(3) 0.0281(10) Uani 1 1 d . . .
C8 C 0.2540(3) 0.01825(19) 0.1628(3) 0.0274(10) Uani 1 1 d . . .
C9 C 0.2795(4) 0.0200(2) 0.0897(3) 0.0331(11) Uani 1 1 d . . .
C10 C 0.2181(4) -0.0190(2) 0.0220(3) 0.0469(14) Uani 1 1 d . . .
H10 H 0.2335 -0.0182 -0.0283 0.056 Uiso 1 1 calc R . .
C11 C 0.1353(4) -0.0589(3) 0.0247(3) 0.0558(16) Uani 1 1 d . . .
H11 H 0.0940 -0.0848 -0.0234 0.067 Uiso 1 1 calc R . .
C12 C 0.1123(4) -0.0613(2) 0.0971(3) 0.0456(14) Uani 1 1 d . . .
H12 H 0.0555 -0.0894 0.0989 0.055 Uiso 1 1 calc R . .
C13 C 0.1713(3) -0.0229(2) 0.1681(3) 0.0309(11) Uani 1 1 d . . .
C14 C 0.1695(4) -0.0962(2) 0.2874(3) 0.0438(13) Uani 1 1 d . . .
H14A H 0.1502 -0.0979 0.3376 0.066 Uiso 1 1 calc R . .
H14B H 0.2486 -0.1044 0.3044 0.066 Uiso 1 1 calc R . .
H14C H 0.1279 -0.1296 0.2463 0.066 Uiso 1 1 calc R . .
C15 C 0.1415(4) -0.0287(2) 0.2464(3) 0.0355(11) Uani 1 1 d . . .
H15 H 0.1859 0.0044 0.2891 0.043 Uiso 1 1 calc R . .
C16 C 0.0189(4) -0.0140(2) 0.2249(4) 0.0464(13) Uani 1 1 d . . .
H16A H 0.0030 -0.0177 0.2767 0.070 Uiso 1 1 calc R . .
H16B H -0.0265 -0.0454 0.1824 0.070 Uiso 1 1 calc R . .
H16C H 0.0019 0.0306 0.2021 0.070 Uiso 1 1 calc R . .
C17 C 0.4748(4) 0.0179(3) 0.1019(3) 0.0531(15) Uani 1 1 d . . .
H17A H 0.5350 0.0448 0.0987 0.080 Uiso 1 1 calc R . .
H17B H 0.4576 -0.0172 0.0595 0.080 Uiso 1 1 calc R . .
H17C H 0.4973 -0.0012 0.1590 0.080 Uiso 1 1 calc R . .
C18 C 0.3733(4) 0.0605(2) 0.0842(3) 0.0385(12) Uani 1 1 d . . .
H18 H 0.3921 0.0952 0.1291 0.046 Uiso 1 1 calc R . .
C19 C 0.3427(5) 0.0945(3) -0.0026(3) 0.0579(16) Uani 1 1 d . . .
H19A H 0.4055 0.1203 -0.0028 0.087 Uiso 1 1 calc R . .
H19B H 0.2795 0.1236 -0.0126 0.087 Uiso 1 1 calc R . .
H19C H 0.3235 0.0614 -0.0477 0.087 Uiso 1 1 calc R . .
C20 C 0.6320(3) 0.1220(2) 0.2733(3) 0.0279(10) Uani 1 1 d . . .
C21 C 0.6204(4) 0.1773(2) 0.2200(3) 0.0311(11) Uani 1 1 d . . .
C22 C 0.6870(4) 0.1820(2) 0.1733(3) 0.0465(13) Uani 1 1 d . . .
H22 H 0.6780 0.2185 0.1365 0.056 Uiso 1 1 calc R . .
C23 C 0.7659(5) 0.1356(3) 0.1786(4) 0.0530(15) Uani 1 1 d . . .
H23 H 0.8096 0.1397 0.1453 0.064 Uiso 1 1 calc R . .
C24 C 0.7798(4) 0.0836(3) 0.2327(3) 0.0479(14) Uani 1 1 d . . .
H24 H 0.8360 0.0525 0.2383 0.057 Uiso 1 1 calc R . .
C25 C 0.7144(4) 0.0750(2) 0.2795(3) 0.0345(11) Uani 1 1 d . . .
C26 C 0.8433(4) 0.0263(3) 0.4171(3) 0.0516(14) Uani 1 1 d . . .
H26A H 0.8575 -0.0126 0.4535 0.077 Uiso 1 1 calc R . .
H26B H 0.8329 0.0644 0.4484 0.077 Uiso 1 1 calc R . .
H26C H 0.9061 0.0341 0.4006 0.077 Uiso 1 1 calc R . .
C27 C 0.7390(4) 0.0155(2) 0.3370(3) 0.0394(12) Uani 1 1 d . . .
H27 H 0.6763 0.0102 0.3561 0.047 Uiso 1 1 calc R . .
C28 C 0.7474(4) -0.0476(2) 0.2925(4) 0.0507(14) Uani 1 1 d . . .
H28A H 0.7636 -0.0841 0.3330 0.076 Uiso 1 1 calc R . .
H28B H 0.8066 -0.0437 0.2710 0.076 Uiso 1 1 calc R . .
H28C H 0.6775 -0.0559 0.2448 0.076 Uiso 1 1 calc R . .
C29 C 0.6029(4) 0.3002(2) 0.2294(3) 0.0436(13) Uani 1 1 d . . .
H29A H 0.5506 0.3360 0.2229 0.065 Uiso 1 1 calc R . .
H29B H 0.6405 0.3069 0.1901 0.065 Uiso 1 1 calc R . .
H29C H 0.6574 0.2996 0.2881 0.065 Uiso 1 1 calc R . .
C30 C 0.5405(4) 0.2344(2) 0.2094(3) 0.0329(11) Uani 1 1 d . . .
H30 H 0.5031 0.2282 0.2502 0.039 Uiso 1 1 calc R . .
C31 C 0.4524(4) 0.2385(2) 0.1192(3) 0.0454(13) Uani 1 1 d . . .
H31A H 0.4026 0.2751 0.1158 0.068 Uiso 1 1 calc R . .
H31B H 0.4104 0.1975 0.1056 0.068 Uiso 1 1 calc R . .
H31C H 0.4878 0.2455 0.0785 0.068 Uiso 1 1 calc R . .
C32 C 0.1275(4) 0.1403(2) 0.1312(3) 0.0409(13) Uani 1 1 d . . .
H32A H 0.0643 0.1701 0.1114 0.061 Uiso 1 1 calc R . .
H32B H 0.1015 0.0952 0.1303 0.061 Uiso 1 1 calc R . .
H32C H 0.1683 0.1438 0.0936 0.061 Uiso 1 1 calc R . .
C33 C 0.1402(4) 0.1534(2) 0.2810(3) 0.0390(12) Uani 1 1 d . . .
H33A H 0.0736 0.1805 0.2585 0.059 Uiso 1 1 calc R . .
H33B H 0.1868 0.1688 0.3381 0.059 Uiso 1 1 calc R . .
H33C H 0.1194 0.1077 0.2841 0.059 Uiso 1 1 calc R . .
C34 C 0.2394(4) 0.2301(2) 0.2212(3) 0.0422(13) Uani 1 1 d . . .
H34A H 0.1740 0.2579 0.1965 0.063 Uiso 1 1 calc R . .
H34B H 0.2845 0.2335 0.1869 0.063 Uiso 1 1 calc R . .
H34C H 0.2825 0.2445 0.2796 0.063 Uiso 1 1 calc R . .
C35 C 0.5703(4) 0.1718(2) 0.5046(3) 0.0357(12) Uani 1 1 d . . .
H35A H 0.6019 0.1276 0.5145 0.054 Uiso 1 1 calc R . .
H35B H 0.4936 0.1700 0.4999 0.054 Uiso 1 1 calc R . .
H35C H 0.6128 0.2003 0.5522 0.054 Uiso 1 1 calc R . .
C36 C 0.5247(4) 0.2685(2) 0.4086(3) 0.0344(11) Uani 1 1 d . . .
H36A H 0.5258 0.2872 0.3558 0.052 Uiso 1 1 calc R . .
H36B H 0.5680 0.2962 0.4569 0.052 Uiso 1 1 calc R . .
H36C H 0.4485 0.2662 0.4050 0.052 Uiso 1 1 calc R . .
C37 C 0.6958(3) 0.2040(2) 0.4324(3) 0.0403(12) Uani 1 1 d . . .
H37A H 0.7282 0.1600 0.4408 0.060 Uiso 1 1 calc R . .
H37B H 0.7360 0.2312 0.4822 0.060 Uiso 1 1 calc R . .
H37C H 0.7008 0.2237 0.3814 0.060 Uiso 1 1 calc R . .
C38 C 0.5441(10) 0.2384(6) 0.9133(7) 0.042(3) Uiso 0.50 1 d P A 1
C39 C 0.6550(12) 0.2019(6) 0.9357(8) 0.042(3) Uiso 0.50 1 d P A 1
H39 H 0.6547 0.1591 0.9137 0.050 Uiso 0.50 1 calc PR A 1
C40 C 0.7639(13) 0.2323(8) 0.9918(10) 0.056(4) Uiso 0.50 1 d P A 1
H40 H 0.8332 0.2113 1.0057 0.067 Uiso 0.50 1 calc PR A 1
C41 C 0.7505(14) 0.2970(8) 1.0216(7) 0.042(3) Uiso 0.50 1 d P A 1
H41 H 0.8136 0.3198 1.0586 0.050 Uiso 0.50 1 calc PR A 1
C42 C 0.6463(15) 0.3267(6) 0.9972(9) 0.042(3) Uiso 0.50 1 d P A 1
H42 H 0.6490 0.3689 1.0217 0.051 Uiso 0.50 1 calc PR A 1
C43 C 0.5381(15) 0.3073(8) 0.9437(10) 0.071(4) Uiso 0.50 1 d P A 1
H43 H 0.4733 0.3331 0.9296 0.085 Uiso 0.50 1 calc PR A 1
C44 C 0.4341(10) 0.2197(6) 0.8627(8) 0.067(3) Uiso 0.50 1 d P A 1
H44A H 0.3838 0.2554 0.8618 0.101 Uiso 0.50 1 calc PR A 1
H44B H 0.4146 0.1804 0.8869 0.101 Uiso 0.50 1 calc PR A 1
H44C H 0.4282 0.2106 0.8044 0.101 Uiso 0.50 1 calc PR A 1
C38' C 0.5653(11) 0.2643(8) 0.9355(9) 0.056(4) Uiso 0.50 1 d P B 2
C39' C 0.6115(10) 0.2142(5) 0.9261(6) 0.025(2) Uiso 0.50 1 d P B 2
H39' H 0.5739 0.1774 0.8937 0.030 Uiso 0.50 1 calc PR B 2
C40' C 0.7279(17) 0.2177(8) 0.9694(11) 0.071(5) Uiso 0.50 1 d P B 2
H40' H 0.7706 0.1821 0.9628 0.085 Uiso 0.50 1 calc PR B 2
C41' C 0.7847(13) 0.2708(10) 1.0219(9) 0.067(4) Uiso 0.50 1 d P B 2
H41' H 0.8617 0.2739 1.0539 0.080 Uiso 0.50 1 calc PR B 2
C42' C 0.7050(15) 0.3174(7) 1.0172(8) 0.046(3) Uiso 0.50 1 d P B 2
H42' H 0.7296 0.3569 1.0482 0.055 Uiso 0.50 1 calc PR B 2
C43' C 0.5995(18) 0.3113(9) 0.9738(12) 0.068(5) Uiso 0.50 1 d P B 2
H43' H 0.5508 0.3458 0.9738 0.082 Uiso 0.50 1 calc PR B 2
C44' C 0.452(2) 0.2741(13) 0.8948(16) 0.180(10) Uiso 0.50 1 d P B 2
H44D H 0.4316 0.3159 0.9132 0.270 Uiso 0.50 1 calc PR B 2
H44E H 0.4125 0.2383 0.9098 0.270 Uiso 0.50 1 calc PR B 2
H44F H 0.4315 0.2747 0.8330 0.270 Uiso 0.50 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Y1 I2 Y1 101.21(2) 3_656
N2 Y1 N1 81.67(11) .
N2 Y1 C6 31.28(12) .
N1 Y1 C6 77.02(11) .
N2 Y1 C5 57.25(12) .
N1 Y1 C5 56.27(11) .
C6 Y1 C5 30.42(12) .
N2 Y1 C4 70.91(11) .
N1 Y1 C4 26.21(11) .
C6 Y1 C4 55.41(12) .
C5 Y1 C4 30.39(11) .
N2 Y1 I1 122.62(8) .
N1 Y1 I1 93.27(8) .
C6 Y1 I1 152.52(9) .
C5 Y1 I1 149.51(8) .
C4 Y1 I1 119.34(8) .
N2 Y1 I2 130.51(8) .
N1 Y1 I2 90.42(8) .
C6 Y1 I2 99.31(9) .
C5 Y1 I2 77.80(9) .
C4 Y1 I2 80.76(8) .
I1 Y1 I2 106.493(16) .
N2 Y1 I2 105.42(8) 3_656
N1 Y1 I2 169.21(8) 3_656
C6 Y1 I2 104.69(8) 3_656
C5 Y1 I2 120.50(8) 3_656
C4 Y1 I2 148.35(8) 3_656
I1 Y1 I2 89.674(16) 3_656
I2 Y1 I2 78.79(2) 3_656
C4 N1 C8 128.3(3) .
C4 N1 Y1 101.2(2) .
C8 N1 Y1 130.2(2) .
C6 N2 C20 127.2(3) .
C6 N2 Y1 90.2(2) .
C20 N2 Y1 142.2(3) .
C33 C3 C32 109.6(4) .
C33 C3 C34 108.7(4) .
C32 C3 C34 107.7(4) .
C33 C3 C4 107.3(3) .
C32 C3 C4 114.0(4) .
C34 C3 C4 109.4(3) .
N1 C4 C5 117.5(4) .
N1 C4 C3 128.8(4) .
C5 C4 C3 113.6(3) .
N1 C4 Y1 52.6(2) .
C5 C4 Y1 65.9(2) .
C3 C4 Y1 168.0(3) .
C6 C5 C4 128.7(4) .
C6 C5 Y1 73.7(2) .
C4 C5 Y1 83.7(2) .
N2 C6 C5 119.4(4) .
N2 C6 C7 123.4(4) .
C5 C6 C7 116.1(4) .
N2 C6 Y1 58.56(19) .
C5 C6 Y1 75.9(2) .
C7 C6 Y1 129.8(3) .
C36 C7 C37 109.0(4) .
C36 C7 C35 107.6(4) .
C37 C7 C35 107.9(4) .
C36 C7 C6 113.1(3) .
C37 C7 C6 112.5(4) .
C35 C7 C6 106.4(3) .
C13 C8 C9 121.6(4) .
C13 C8 N1 119.7(4) .
C9 C8 N1 118.4(4) .
C10 C9 C8 117.5(4) .
C10 C9 C18 119.6(4) .
C8 C9 C18 122.9(4) .
C11 C10 C9 122.2(5) .
C12 C11 C10 119.9(5) .
C11 C12 C13 120.9(5) .
C12 C13 C8 117.9(4) .
C12 C13 C15 117.8(4) .
C8 C13 C15 124.3(4) .
C14 C15 C13 111.7(4) .
C14 C15 C16 109.5(4) .
C13 C15 C16 111.8(4) .
C9 C18 C17 110.3(4) .
C9 C18 C19 112.6(4) .
C17 C18 C19 109.7(4) .
C21 C20 C25 118.6(4) .
C21 C20 N2 122.6(4) .
C25 C20 N2 118.3(4) .
C22 C21 C20 118.8(4) .
C22 C21 C30 115.6(4) .
C20 C21 C30 125.6(4) .
C23 C22 C21 122.4(5) .
C24 C23 C22 118.7(5) .
C23 C24 C25 121.9(4) .
C24 C25 C20 119.6(4) .
C24 C25 C27 116.3(4) .
C20 C25 C27 124.1(4) .
C25 C27 C28 113.5(4) .
C25 C27 C26 110.8(4) .
C28 C27 C26 110.7(4) .
C31 C30 C21 112.4(4) .
C31 C30 C29 108.1(4) .
C21 C30 C29 110.8(4) .
C44 C38 C43 106.4(11) .
C44 C38 C39 131.5(12) .
C43 C38 C39 122.1(12) .
C40 C39 C38 122.0(10) .
C41 C40 C39 112.4(12) .
C42 C41 C40 121.6(12) .
C41 C42 C43 133.7(12) .
C42 C43 C38 108.0(13) .
C43' C38' C39' 131.4(17) .
C43' C38' C44' 105.9(19) .
C39' C38' C44' 122.7(19) .
C38' C39' C40' 112.2(12) .
C41' C40' C39' 124.5(14) .
C42' C41' C40' 106.3(12) .
C43' C42' C41' 125.5(13) .
C38' C43' C42' 120.0(17) .
C38' C43' C44' 41.3(12) .
C42' C43' C44' 161.2(17) .
C38' C44' C43' 32.9(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Y1 2.9119(7) .
I2 Y1 3.0915(7) .
I2 Y1 3.1363(7) 3_656
Y1 N2 2.256(3) .
Y1 N1 2.356(3) .
Y1 C6 2.645(4) .
Y1 C5 2.673(4) .
Y1 C4 2.909(4) .
Y1 I2 3.1363(7) 3_656
N1 C4 1.310(5) .
N1 C8 1.458(5) .
N2 C6 1.373(5) .
N2 C20 1.425(5) .
C3 C33 1.525(6) .
C3 C32 1.534(6) .
C3 C34 1.535(6) .
C3 C4 1.552(5) .
C4 C5 1.481(5) .
C5 C6 1.395(5) .
C6 C7 1.562(5) .
C7 C36 1.536(6) .
C7 C37 1.537(6) .
C7 C35 1.539(6) .
C8 C13 1.403(6) .
C8 C9 1.403(6) .
C9 C10 1.379(6) .
C9 C18 1.515(6) .
C10 C11 1.373(7) .
C11 C12 1.374(7) .
C12 C13 1.399(6) .
C13 C15 1.526(6) .
C14 C15 1.524(6) .
C15 C16 1.540(6) .
C17 C18 1.523(7) .
C18 C19 1.537(6) .
C20 C21 1.418(6) .
C20 C25 1.420(6) .
C21 C22 1.389(6) .
C21 C30 1.533(6) .
C22 C23 1.380(7) .
C23 C24 1.371(7) .
C24 C25 1.386(6) .
C25 C27 1.514(6) .
C26 C27 1.535(7) .
C27 C28 1.518(7) .
C29 C30 1.541(6) .
C30 C31 1.529(6) .
C38 C44 1.422(16) .
C38 C43 1.511(19) .
C38 C39 1.549(16) .
C39 C40 1.517(19) .
C40 C41 1.45(2) .
C41 C42 1.407(18) .
C42 C43 1.42(2) .
C38' C43' 1.15(2) .
C38' C39' 1.230(18) .
C38' C44' 1.40(3) .
C39' C40' 1.42(2) .
C40' C41' 1.42(2) .
C41' C42' 1.39(2) .
C42' C43' 1.30(2) .
C43' C44' 2.04(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Y1 I2 Y1 N2 -100.80(10) 3_656 .
Y1 I2 Y1 N1 179.82(8) 3_656 .
Y1 I2 Y1 C6 -103.27(8) 3_656 .
Y1 I2 Y1 C5 -124.91(8) 3_656 .
Y1 I2 Y1 C4 -155.71(8) 3_656 .
Y1 I2 Y1 I1 86.290(16) 3_656 .
Y1 I2 Y1 I2 0.0 3_656 3_656
N2 Y1 N1 C4 -63.2(3) . .
C6 Y1 N1 C4 -31.7(3) . .
C5 Y1 N1 C4 -7.2(2) . .
I1 Y1 N1 C4 174.3(2) . .
I2 Y1 N1 C4 67.8(2) . .
I2 Y1 N1 C4 68.7(5) 3_656 .
N2 Y1 N1 C8 123.0(4) . .
C6 Y1 N1 C8 154.5(4) . .
C5 Y1 N1 C8 179.0(4) . .
C4 Y1 N1 C8 -173.8(5) . .
I1 Y1 N1 C8 0.5(3) . .
I2 Y1 N1 C8 -106.0(3) . .
I2 Y1 N1 C8 -105.1(5) 3_656 .
N1 Y1 N2 C6 78.7(2) . .
C5 Y1 N2 C6 23.6(2) . .
C4 Y1 N2 C6 54.0(2) . .
I1 Y1 N2 C6 167.22(18) . .
I2 Y1 N2 C6 -4.7(3) . .
I2 Y1 N2 C6 -93.0(2) 3_656 .
N1 Y1 N2 C20 -109.3(4) . .
C6 Y1 N2 C20 172.0(5) . .
C5 Y1 N2 C20 -164.3(5) . .
C4 Y1 N2 C20 -133.9(4) . .
I1 Y1 N2 C20 -20.7(4) . .
I2 Y1 N2 C20 167.3(4) . .
I2 Y1 N2 C20 79.0(4) 3_656 .
C8 N1 C4 C5 -173.8(4) . .
Y1 N1 C4 C5 12.3(4) . .
C8 N1 C4 C3 9.1(7) . .
Y1 N1 C4 C3 -164.8(4) . .
C8 N1 C4 Y1 173.9(5) . .
C33 C3 C4 N1 100.3(5) . .
C32 C3 C4 N1 -21.2(6) . .
C34 C3 C4 N1 -141.9(4) . .
C33 C3 C4 C5 -76.9(4) . .
C32 C3 C4 C5 161.5(4) . .
C34 C3 C4 C5 40.8(5) . .
C33 C3 C4 Y1 8.4(15) . .
C32 C3 C4 Y1 -113.2(13) . .
C34 C3 C4 Y1 126.2(13) . .
N2 Y1 C4 N1 110.9(3) . .
C6 Y1 C4 N1 141.5(3) . .
C5 Y1 C4 N1 168.1(4) . .
I1 Y1 C4 N1 -6.5(3) . .
I2 Y1 C4 N1 -110.3(3) . .
I2 Y1 C4 N1 -160.6(2) 3_656 .
N2 Y1 C4 C5 -57.2(2) . .
N1 Y1 C4 C5 -168.1(4) . .
C6 Y1 C4 C5 -26.5(2) . .
I1 Y1 C4 C5 -174.6(2) . .
I2 Y1 C4 C5 81.6(2) . .
I2 Y1 C4 C5 31.4(3) 3_656 .
N2 Y1 C4 C3 -147.9(14) . .
N1 Y1 C4 C3 101.3(14) . .
C6 Y1 C4 C3 -117.2(14) . .
C5 Y1 C4 C3 -90.6(14) . .
I1 Y1 C4 C3 94.8(13) . .
I2 Y1 C4 C3 -9.0(13) . .
I2 Y1 C4 C3 -59.3(14) 3_656 .
N1 C4 C5 C6 52.5(6) . .
C3 C4 C5 C6 -129.9(4) . .
Y1 C4 C5 C6 63.2(4) . .
N1 C4 C5 Y1 -10.7(4) . .
C3 C4 C5 Y1 166.9(3) . .
N2 Y1 C5 C6 -24.3(2) . .
N1 Y1 C5 C6 -127.1(3) . .
C4 Y1 C5 C6 -133.4(4) . .
I1 Y1 C5 C6 -124.1(2) . .
I2 Y1 C5 C6 134.0(2) . .
I2 Y1 C5 C6 65.0(2) 3_656 .
N2 Y1 C5 C4 109.2(3) . .
N1 Y1 C5 C4 6.3(2) . .
C6 Y1 C5 C4 133.4(4) . .
I1 Y1 C5 C4 9.3(3) . .
I2 Y1 C5 C4 -92.5(2) . .
I2 Y1 C5 C4 -161.52(19) 3_656 .
C20 N2 C6 C5 138.3(4) . .
Y1 N2 C6 C5 -47.8(4) . .
C20 N2 C6 C7 -54.2(5) . .
Y1 N2 C6 C7 119.7(3) . .
C20 N2 C6 Y1 -173.9(4) . .
C4 C5 C6 N2 -26.9(6) . .
Y1 C5 C6 N2 40.7(3) . .
C4 C5 C6 C7 164.7(4) . .
Y1 C5 C6 C7 -127.8(3) . .
C4 C5 C6 Y1 -67.6(4) . .
N1 Y1 C6 N2 -95.4(2) . .
C5 Y1 C6 N2 -138.2(3) . .
C4 Y1 C6 N2 -111.7(2) . .
I1 Y1 C6 N2 -23.8(3) . .
I2 Y1 C6 N2 176.38(19) . .
I2 Y1 C6 N2 95.6(2) 3_656 .
N2 Y1 C6 C5 138.2(3) . .
N1 Y1 C6 C5 42.9(2) . .
C4 Y1 C6 C5 26.5(2) . .
I1 Y1 C6 C5 114.4(3) . .
I2 Y1 C6 C5 -45.4(2) . .
I2 Y1 C6 C5 -126.1(2) 3_656 .
N2 Y1 C6 C7 -109.3(4) . .
N1 Y1 C6 C7 155.3(4) . .
C5 Y1 C6 C7 112.5(5) . .
C4 Y1 C6 C7 139.0(4) . .
I1 Y1 C6 C7 -133.1(3) . .
I2 Y1 C6 C7 67.1(4) . .
I2 Y1 C6 C7 -13.7(4) 3_656 .
N2 C6 C7 C36 136.5(4) . .
C5 C6 C7 C36 -55.6(5) . .
Y1 C6 C7 C36 -148.8(3) . .
N2 C6 C7 C37 12.4(5) . .
C5 C6 C7 C37 -179.6(4) . .
Y1 C6 C7 C37 87.2(4) . .
N2 C6 C7 C35 -105.5(4) . .
C5 C6 C7 C35 62.4(4) . .
Y1 C6 C7 C35 -30.8(5) . .
C4 N1 C8 C13 -90.8(5) . .
Y1 N1 C8 C13 81.4(5) . .
C4 N1 C8 C9 95.3(5) . .
Y1 N1 C8 C9 -92.5(4) . .
C13 C8 C9 C10 1.8(6) . .
N1 C8 C9 C10 175.5(4) . .
C13 C8 C9 C18 -175.8(4) . .
N1 C8 C9 C18 -2.1(6) . .
C8 C9 C10 C11 -0.5(7) . .
C18 C9 C10 C11 177.1(5) . .
C9 C10 C11 C12 -0.7(8) . .
C10 C11 C12 C13 0.8(8) . .
C11 C12 C13 C8 0.4(7) . .
C11 C12 C13 C15 -179.6(4) . .
C9 C8 C13 C12 -1.7(6) . .
N1 C8 C13 C12 -175.4(4) . .
C9 C8 C13 C15 178.3(4) . .
N1 C8 C13 C15 4.6(6) . .
C12 C13 C15 C14 66.6(5) . .
C8 C13 C15 C14 -113.4(5) . .
C12 C13 C15 C16 -56.5(5) . .
C8 C13 C15 C16 123.6(4) . .
C10 C9 C18 C17 -79.7(5) . .
C8 C9 C18 C17 97.9(5) . .
C10 C9 C18 C19 43.3(6) . .
C8 C9 C18 C19 -139.2(4) . .
C6 N2 C20 C21 -41.7(6) . .
Y1 N2 C20 C21 148.3(3) . .
C6 N2 C20 C25 146.7(4) . .
Y1 N2 C20 C25 -23.3(6) . .
C25 C20 C21 C22 2.5(6) . .
N2 C20 C21 C22 -169.1(4) . .
C25 C20 C21 C30 -176.5(4) . .
N2 C20 C21 C30 11.9(7) . .
C20 C21 C22 C23 -1.6(8) . .
C30 C21 C22 C23 177.5(5) . .
C21 C22 C23 C24 -0.9(9) . .
C22 C23 C24 C25 2.5(9) . .
C23 C24 C25 C20 -1.5(8) . .
C23 C24 C25 C27 -179.9(5) . .
C21 C20 C25 C24 -1.0(7) . .
N2 C20 C25 C24 170.9(4) . .
C21 C20 C25 C27 177.1(4) . .
N2 C20 C25 C27 -10.9(6) . .
C24 C25 C27 C28 -49.5(6) . .
C20 C25 C27 C28 132.2(5) . .
C24 C25 C27 C26 75.8(6) . .
C20 C25 C27 C26 -102.4(5) . .
C22 C21 C30 C31 66.0(5) . .
C20 C21 C30 C31 -114.9(5) . .
C22 C21 C30 C29 -55.0(5) . .
C20 C21 C30 C29 124.1(5) . .
C44 C38 C39 C40 179.8(12) . .
C43 C38 C39 C40 1.9(16) . .
C38 C39 C40 C41 1.1(15) . .
C39 C40 C41 C42 -1.8(16) . .
C40 C41 C42 C43 -0.6(19) . .
C41 C42 C43 C38 3.4(18) . .
C44 C38 C43 C42 178.0(10) . .
C39 C38 C43 C42 -3.7(15) . .
C43' C38' C39' C40' -2(2) . .
C44' C38' C39' C40' 176.1(16) . .
C38' C39' C40' C41' 3.7(18) . .
C39' C40' C41' C42' -3.2(17) . .
C40' C41' C42' C43' 1.2(17) . .
C39' C38' C43' C42' 0(3) . .
C44' C38' C43' C42' -178.2(15) . .
C39' C38' C43' C44' 178(3) . .
C41' C42' C43' C38' 0(2) . .
C41' C42' C43' C44' -3(5) . .
C39' C38' C44' C43' -178(2) . .
C42' C43' C44' C38' 5(4) . .
