#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085293.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_4085293
loop_
_publ_author_name
'Kotyk, Christopher M.'
'MacDonald, Matthew R.'
'Ziller, Joseph W.'
'Evans, William J.'
_publ_section_title
;
 Reactivity of the Ln2+Complexes [K(2.2.2-cryptand)][(C5H4SiMe3)3Ln]:
 Reduction of Naphthalene and Biphenyl
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2287
_journal_paper_doi               10.1021/om501063h
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C48 H77 K N2 O6.5 Si2 Y'
_chemical_formula_weight         970.30
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                115.4019(10)
_cell_angle_beta                 99.9025(11)
_cell_angle_gamma                101.1499(11)
_cell_formula_units_Z            2
_cell_length_a                   13.5048(12)
_cell_length_b                   14.5551(13)
_cell_length_c                   15.5193(14)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.31
_cell_volume                     2589.3(4)
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29232
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.517
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8755
_reflns_number_total             11300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om501063h_si_002.cif
_cod_data_source_block           cmk7
_cod_depositor_comments
'Adding full bibliography for 4085286--4085294.cif.'
_cod_original_formula_sum        'C48 H77 K N2 O6.50 Si2 Y'
_cod_database_code               4085293
#BEGIN Tags that were not found in dictionaries:
_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   0.636
_shelx_estimated_absorpt_t_max   0.833
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Y1 Y 1.15360(2) 1.16796(2) 0.36084(2) 0.02152(7) Uani 1 1 d . . . . .
Si1 Si 0.92139(5) 1.27944(5) 0.46215(5) 0.02520(15) Uani 1 1 d . . . . .
Si2 Si 1.45139(5) 1.24760(6) 0.34174(5) 0.03125(17) Uani 1 1 d . . . . .
C1 C 1.0779(2) 1.18550(19) 0.51951(17) 0.0283(5) Uani 1 1 d . . . . .
H1 H 1.0275 1.1243 0.5104 0.034 Uiso 1 1 calc R U . . .
C2 C 1.1871(2) 1.2092(2) 0.55408(18) 0.0340(6) Uani 1 1 d . . . . .
H2 H 1.2234 1.1669 0.5711 0.041 Uiso 1 1 calc R U . . .
C3 C 1.2338(2) 1.3081(2) 0.55902(17) 0.0315(6) Uani 1 1 d . . . . .
H3 H 1.3072 1.3440 0.5800 0.038 Uiso 1 1 calc R U . . .
C4 C 1.15285(19) 1.34322(19) 0.52750(17) 0.0268(5) Uani 1 1 d . . . . .
H4 H 1.1623 1.4082 0.5248 0.032 Uiso 1 1 calc R U . . .
C5 C 1.05382(18) 1.26687(18) 0.49993(16) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.8209(2) 1.1735(2) 0.4642(2) 0.0352(6) Uani 1 1 d . . . . .
H6A H 0.8269 1.1035 0.4208 0.053 Uiso 1 1 calc R U . . .
H6B H 0.7503 1.1769 0.4403 0.053 Uiso 1 1 calc R U . . .
H6C H 0.8325 1.1844 0.5324 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8894(2) 1.2736(2) 0.33771(18) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.9382 1.3346 0.3402 0.049 Uiso 1 1 calc R U . . .
H7B H 0.8170 1.2759 0.3200 0.049 Uiso 1 1 calc R U . . .
H7C H 0.8962 1.2072 0.2876 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9130(2) 1.41142(19) 0.5527(2) 0.0357(6) Uani 1 1 d . . . . .
H8A H 0.9193 1.4148 0.6179 0.054 Uiso 1 1 calc R U . . .
H8B H 0.8450 1.4199 0.5289 0.054 Uiso 1 1 calc R U . . .
H8C H 0.9702 1.4687 0.5586 0.054 Uiso 1 1 calc R U . . .
C9 C 1.23621(18) 1.20017(18) 0.22254(17) 0.0241(5) Uani 1 1 d . . . . .
H9 H 1.2385 1.1397 0.1660 0.029 Uiso 1 1 calc R U . . .
C10 C 1.15130(19) 1.24296(19) 0.22897(18) 0.0271(5) Uani 1 1 d . . . . .
H10 H 1.0861 1.2155 0.1787 0.032 Uiso 1 1 calc R U . . .
C11 C 1.17993(19) 1.33365(18) 0.32292(19) 0.0278(5) Uani 1 1 d . . . . .
H11 H 1.1379 1.3789 0.3472 0.033 Uiso 1 1 calc R U . . .
C12 C 1.28119(19) 1.34540(18) 0.37424(18) 0.0270(5) Uani 1 1 d . . . . .
H12 H 1.3197 1.4009 0.4395 0.032 Uiso 1 1 calc R U . . .
C13 C 1.31809(18) 1.26128(18) 0.31369(17) 0.0251(5) Uani 1 1 d . . . . .
C14 C 1.4867(2) 1.2431(3) 0.4609(2) 0.0599(9) Uani 1 1 d . . . . .
H14A H 1.4890 1.3108 0.5161 0.090 Uiso 1 1 calc R U . . .
H14B H 1.5560 1.2317 0.4713 0.090 Uiso 1 1 calc R U . . .
H14C H 1.4338 1.1846 0.4580 0.090 Uiso 1 1 calc R U . . .
C15 C 1.4609(2) 1.1258(3) 0.2378(2) 0.0563(9) Uani 1 1 d . . . . .
H15A H 1.4171 1.0623 0.2356 0.084 Uiso 1 1 calc R U . . .
H15B H 1.5344 1.1251 0.2485 0.084 Uiso 1 1 calc R U . . .
H15C H 1.4363 1.1258 0.1746 0.084 Uiso 1 1 calc R U . . .
C16 C 1.5524(2) 1.3666(2) 0.3569(2) 0.0503(8) Uani 1 1 d . . . . .
H16A H 1.5433 1.3665 0.2928 0.075 Uiso 1 1 calc R U . . .
H16B H 1.6232 1.3632 0.3797 0.075 Uiso 1 1 calc R U . . .
H16C H 1.5432 1.4321 0.4060 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0163(2) 0.97793(18) 0.31123(18) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.9578 0.9612 0.3339 0.034 Uiso 1 1 calc R U . . .
C18 C 1.1113(2) 0.97627(18) 0.35518(19) 0.0326(6) Uani 1 1 d . . . . .
H18 H 1.1166 0.9563 0.4062 0.039 Uiso 1 1 calc R U . . .
C19 C 1.2052(2) 1.0040(2) 0.3270(2) 0.0332(6) Uani 1 1 d . . . . .
H19 H 1.2679 0.9924 0.3524 0.040 Uiso 1 1 d . U . . .
C20 C 1.1781(2) 0.98533(18) 0.22553(19) 0.0321(6) Uani 1 1 d . . . . .
H20 H 1.2281 0.9713 0.1891 0.039 Uiso 1 1 calc R U . . .
C21 C 1.0838(2) 0.98715(18) 0.18073(19) 0.0291(6) Uani 1 1 d . . . . .
H21 H 1.0709 0.9767 0.1146 0.035 Uiso 1 1 calc R U . . .
C22 C 1.00064(19) 1.00457(17) 0.23000(17) 0.0255(5) Uani 1 1 d . . . . .
C23 C 0.89903(19) 1.00508(18) 0.17974(17) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.8839(2) 1.01845(18) 0.09379(18) 0.0306(6) Uani 1 1 d . . . . .
H24 H 0.9412 1.0262 0.0669 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7884(2) 1.02051(19) 0.0483(2) 0.0378(6) Uani 1 1 d . . . . .
H25 H 0.7814 1.0299 -0.0091 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7016(2) 1.0093(2) 0.0840(2) 0.0420(7) Uani 1 1 d . . . . .
H26 H 0.6363 1.0128 0.0531 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7139(2) 0.9928(2) 0.1662(2) 0.0397(7) Uani 1 1 d . . . . .
H27 H 0.6556 0.9844 0.1917 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8079(2) 0.98828(18) 0.21185(19) 0.0321(6) Uani 1 1 d . . . . .
H28 H 0.8122 0.9736 0.2662 0.039 Uiso 1 1 calc R U . . .
K1 K 0.71916(4) 0.43576(4) -0.03968(4) 0.02083(11) Uani 1 1 d . . . . .
O1 O 0.85514(12) 0.59725(12) 0.14486(11) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.75115(11) 0.65109(12) 0.00631(11) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.57332(12) 0.32644(13) 0.02457(12) 0.0287(4) Uani 1 1 d . . . . .
O4 O 0.50523(11) 0.34769(13) -0.14839(12) 0.0270(4) Uani 1 1 d . . . . .
O5 O 0.83545(12) 0.29160(13) -0.07337(12) 0.0274(4) Uani 1 1 d . . . . .
O6 O 0.78783(12) 0.36981(13) -0.21178(12) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.79843(15) 0.38169(15) 0.12227(14) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.63357(14) 0.48946(15) -0.20087(14) 0.0237(4) Uani 1 1 d . . . . .
C29 C 0.8833(2) 0.4745(2) 0.20345(18) 0.0330(6) Uani 1 1 d . . . . .
H29A H 0.9495 0.4765 0.1841 0.040 Uiso 1 1 calc R U . . .
H29B H 0.8941 0.4652 0.2636 0.040 Uiso 1 1 calc R U . . .
C30 C 0.8619(2) 0.5792(2) 0.22898(18) 0.0340(6) Uani 1 1 d . . . . .
H30A H 0.7950 0.5779 0.2469 0.041 Uiso 1 1 calc R U . . .
H30B H 0.9193 0.6375 0.2868 0.041 Uiso 1 1 calc R U . . .
C31 C 0.85234(19) 0.70314(18) 0.17155(18) 0.0268(5) Uani 1 1 d . . . . .
H31A H 0.9166 0.7548 0.2258 0.032 Uiso 1 1 calc R U . . .
H31B H 0.7904 0.7144 0.1960 0.032 Uiso 1 1 calc R U . . .
C32 C 0.84609(18) 0.72125(18) 0.08328(18) 0.0279(5) Uani 1 1 d . . . . .
H32A H 0.8481 0.7961 0.1031 0.033 Uiso 1 1 calc R U . . .
H32B H 0.9075 0.7088 0.0582 0.033 Uiso 1 1 calc R U . . .
C33 C 0.74160(19) 0.67537(19) -0.07409(18) 0.0300(6) Uani 1 1 d . . . . .
H33A H 0.8017 0.6653 -0.1021 0.036 Uiso 1 1 calc R U . . .
H33B H 0.7430 0.7507 -0.0495 0.036 Uiso 1 1 calc R U . . .
C34 C 0.63985(19) 0.60345(19) -0.15362(19) 0.0304(6) Uani 1 1 d . . . . .
H34A H 0.5808 0.6127 -0.1240 0.036 Uiso 1 1 calc R U . . .
H34B H 0.6308 0.6258 -0.2057 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7108(2) 0.3557(2) 0.16114(19) 0.0340(6) Uani 1 1 d . . . . .
H35A H 0.6960 0.4223 0.2028 0.041 Uiso 1 1 calc R U . . .
H35B H 0.7327 0.3249 0.2043 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6116(2) 0.2787(2) 0.0808(2) 0.0374(6) Uani 1 1 d . . . . .
H36A H 0.6261 0.2130 0.0366 0.045 Uiso 1 1 calc R U . . .
H36B H 0.5578 0.2591 0.1109 0.045 Uiso 1 1 calc R U . . .
C37 C 0.48473(19) 0.2512(2) -0.05813(19) 0.0337(6) Uani 1 1 d . . . . .
H37A H 0.4330 0.2159 -0.0353 0.040 Uiso 1 1 calc R U . . .
H37B H 0.5077 0.1958 -0.1074 0.040 Uiso 1 1 calc R U . . .
C38 C 0.43502(18) 0.3077(2) -0.1051(2) 0.0345(6) Uani 1 1 d . . . . .
H38A H 0.3685 0.2580 -0.1571 0.041 Uiso 1 1 calc R U . . .
H38B H 0.4182 0.3675 -0.0542 0.041 Uiso 1 1 calc R U . . .
C39 C 0.46039(18) 0.4068(2) -0.18904(19) 0.0299(6) Uani 1 1 d . . . . .
H39A H 0.4626 0.4761 -0.1347 0.036 Uiso 1 1 calc R U . . .
H39B H 0.3860 0.3666 -0.2284 0.036 Uiso 1 1 calc R U . . .
C40 C 0.52329(18) 0.4245(2) -0.25478(18) 0.0284(5) Uani 1 1 d . . . . .
H40A H 0.5219 0.3544 -0.3074 0.034 Uiso 1 1 calc R U . . .
H40B H 0.4892 0.4599 -0.2879 0.034 Uiso 1 1 calc R U . . .
C41 C 0.8394(2) 0.2903(2) 0.08046(19) 0.0312(6) Uani 1 1 d . . . . .
H41A H 0.7795 0.2238 0.0443 0.037 Uiso 1 1 calc R U . . .
H41B H 0.8847 0.2869 0.1357 0.037 Uiso 1 1 calc R U . . .
C42 C 0.90173(19) 0.2961(2) 0.01083(19) 0.0311(6) Uani 1 1 d . . . . .
H42A H 0.9606 0.3634 0.0456 0.037 Uiso 1 1 calc R U . . .
H42B H 0.9319 0.2359 -0.0109 0.037 Uiso 1 1 calc R U . . .
C43 C 0.88965(19) 0.2860(2) -0.14601(18) 0.0295(6) Uani 1 1 d . . . . .
H43A H 0.9180 0.2245 -0.1646 0.035 Uiso 1 1 calc R U . . .
H43B H 0.9494 0.3517 -0.1180 0.035 Uiso 1 1 calc R U . . .
C44 C 0.8155(2) 0.2738(2) -0.23538(18) 0.0322(6) Uani 1 1 d . . . . .
H44A H 0.8490 0.2580 -0.2900 0.039 Uiso 1 1 calc R U . . .
H44B H 0.7513 0.2136 -0.2580 0.039 Uiso 1 1 calc R U . . .
C45 C 0.72123(19) 0.3629(2) -0.29759(18) 0.0313(6) Uani 1 1 d . . . . .
H45A H 0.6547 0.3046 -0.3226 0.038 Uiso 1 1 calc R U . . .
H45B H 0.7565 0.3469 -0.3510 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6981(2) 0.4671(2) -0.27019(19) 0.0309(6) Uani 1 1 d . . . . .
H46A H 0.7654 0.5254 -0.2395 0.037 Uiso 1 1 calc R U . . .
H46B H 0.6608 0.4660 -0.3316 0.037 Uiso 1 1 calc R U . . .
O7 O 1.5217(8) 1.0132(9) 0.5229(6) 0.059(2) Uani 0.5 1 d . . P . .
C47 C 1.4296(8) 1.0210(8) 0.5512(8) 0.067(2) Uani 0.5 1 d . . P A 1
H47A H 1.3813 0.9524 0.5261 0.080 Uiso 0.5 1 d . U P B 1
H47B H 1.3946 1.0590 0.5222 0.080 Uiso 0.5 1 d . U P C 1
C48 C 1.4555(10) 1.0796(8) 0.6596(7) 0.087(3) Uani 0.5 1 d . . P A 1
H48A H 1.5090 1.1481 0.6847 0.130 Uiso 0.5 1 calc R U P A 1
H48B H 1.4829 1.0379 0.6880 0.130 Uiso 0.5 1 calc R U P A 1
H48C H 1.3919 1.0920 0.6788 0.130 Uiso 0.5 1 calc R U P A 1
C48B C 1.5947(7) 0.9265(9) 0.3925(9) 0.072(3) Uani 0.5 1 d . . P A -1
H48D H 1.6435 0.9918 0.4024 0.107 Uiso 0.5 1 calc R U P A -1
H48E H 1.5740 0.8724 0.3223 0.107 Uiso 0.5 1 calc R U P A -1
H48F H 1.6294 0.8998 0.4338 0.107 Uiso 0.5 1 calc R U P A -1
C47B C 1.5007(9) 0.9496(8) 0.4213(8) 0.066(2) Uani 0.5 1 d . . P A -1
H47E H 1.4686 0.9830 0.3861 0.079 Uiso 0.5 1 d . U P D -1
H47C H 1.4471 0.8826 0.4008 0.079 Uiso 0.5 1 d . U P E -1
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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 C17 96.1 . .
Cnt1 Y1 C18 93.7 . .
Cnt1 Y1 C19 112.7 . .
Cnt1 Y1 C20 143.9 . .
Cnt1 Y1 C21 148.3 . .
Cnt1 Y1 C22 118.9 . .
Cnt2 Y1 C17 143.7 . .
Cnt2 Y1 C18 146.3 . .
Cnt2 Y1 C19 116.4 . .
Cnt2 Y1 C20 94.4 . .
Cnt2 Y1 C21 92.8 . .
Cnt2 Y1 C22 112.7 . .
Cnt1 Y1 Cnt2 117.2 . .
C19 Y1 C22 70.58(8) . .
C19 Y1 C11 142.79(8) . .
C22 Y1 C11 113.35(8) . .
C19 Y1 C18 32.18(8) . .
C22 Y1 C18 55.98(8) . .
C11 Y1 C18 167.47(8) . .
C19 Y1 C10 119.75(8) . .
C22 Y1 C10 88.59(7) . .
C11 Y1 C10 30.22(7) . .
C18 Y1 C10 137.33(8) . .
C19 Y1 C20 31.87(8) . .
C22 Y1 C20 55.85(8) . .
C11 Y1 C20 117.41(7) . .
C18 Y1 C20 52.27(7) . .
C10 Y1 C20 89.57(7) . .
C19 Y1 C12 123.33(8) . .
C22 Y1 C12 137.91(7) . .
C11 Y1 C12 29.94(7) . .
C18 Y1 C12 154.28(8) . .
C10 Y1 C12 49.43(7) . .
C20 Y1 C12 112.62(7) . .
C19 Y1 C17 56.22(8) . .
C22 Y1 C17 32.04(7) . .
C11 Y1 C17 143.32(8) . .
C18 Y1 C17 29.00(7) . .
C10 Y1 C17 120.62(7) . .
C20 Y1 C17 60.93(7) . .
C12 Y1 C17 169.58(7) . .
C19 Y1 C3 108.70(8) . .
C22 Y1 C3 143.93(7) . .
C11 Y1 C3 89.19(8) . .
C18 Y1 C3 103.34(8) . .
C10 Y1 C3 119.06(8) . .
C20 Y1 C3 138.48(8) . .
C12 Y1 C3 74.19(7) . .
C17 Y1 C3 116.17(7) . .
C19 Y1 C2 87.25(8) . .
C22 Y1 C2 117.25(8) . .
C11 Y1 C2 118.43(8) . .
C18 Y1 C2 74.01(8) . .
C10 Y1 C2 148.65(8) . .
C20 Y1 C2 119.04(8) . .
C12 Y1 C2 103.68(8) . .
C17 Y1 C2 86.75(8) . .
C3 Y1 C2 30.18(8) . .
C19 Y1 C21 55.79(8) . .
C22 Y1 C21 31.97(7) . .
C11 Y1 C21 106.72(7) . .
C18 Y1 C21 60.78(8) . .
C10 Y1 C21 76.57(7) . .
C20 Y1 C21 28.76(7) . .
C12 Y1 C21 117.83(7) . .
C17 Y1 C21 52.35(7) . .
C3 Y1 C21 163.53(8) . .
C2 Y1 C21 134.73(8) . .
C19 Y1 C9 94.20(8) . .
C22 Y1 C9 94.20(7) . .
C11 Y1 C9 49.35(7) . .
C18 Y1 C9 121.26(7) . .
C10 Y1 C9 29.88(7) . .
C20 Y1 C9 69.01(7) . .
C12 Y1 C9 48.92(7) . .
C17 Y1 C9 121.27(7) . .
C3 Y1 C9 121.46(7) . .
C2 Y1 C9 146.86(8) . .
C21 Y1 C9 68.95(7) . .
C19 Y1 C4 135.82(8) . .
C22 Y1 C4 129.81(7) . .
C11 Y1 C4 72.18(7) . .
C18 Y1 C4 119.20(7) . .
C10 Y1 C4 101.28(7) . .
C20 Y1 C4 167.49(8) . .
C12 Y1 C4 71.21(7) . .
C17 Y1 C4 116.96(7) . .
C3 Y1 C4 29.52(7) . .
C2 Y1 C4 49.02(7) . .
C21 Y1 C4 160.69(7) . .
C9 Y1 C4 118.35(7) . .
C19 Y1 C13 95.25(8) . .
C22 Y1 C13 122.82(7) . .
C11 Y1 C13 50.21(7) . .
C18 Y1 C13 127.44(7) . .
C10 Y1 C13 50.08(7) . .
C20 Y1 C13 82.70(7) . .
C12 Y1 C13 30.29(7) . .
C17 Y1 C13 143.39(7) . .
C3 Y1 C13 93.25(7) . .
C2 Y1 C13 116.93(8) . .
C21 Y1 C13 93.77(7) . .
C9 Y1 C13 29.94(7) . .
C4 Y1 C13 99.43(7) . .
C19 Y1 C1 97.79(8) . .
C22 Y1 C1 94.98(7) . .
C11 Y1 C1 117.92(7) . .
C18 Y1 C1 71.86(7) . .
C10 Y1 C1 141.04(7) . .
C20 Y1 C1 124.13(7) . .
C12 Y1 C1 118.80(7) . .
C17 Y1 C1 70.56(7) . .
C3 Y1 C1 48.97(7) . .
C2 Y1 C1 29.52(7) . .
C21 Y1 C1 122.76(7) . .
C9 Y1 C1 166.80(7) . .
C4 Y1 C1 48.55(7) . .
C13 Y1 C1 142.21(7) . .
C19 Y1 C5 127.48(8) . .
C22 Y1 C5 100.72(7) . .
C11 Y1 C5 89.12(7) . .
C18 Y1 C5 99.08(7) . .
C10 Y1 C5 111.39(7) . .
C20 Y1 C5 149.16(7) . .
C12 Y1 C5 98.22(7) . .
C17 Y1 C5 88.51(7) . .
C3 Y1 C5 49.67(7) . .
C2 Y1 C5 49.68(7) . .
C21 Y1 C5 132.66(7) . .
C9 Y1 C5 138.30(7) . .
C4 Y1 C5 29.94(7) . .
C13 Y1 C5 128.05(7) . .
C1 Y1 C5 29.88(7) . .
C5 Si1 C6 109.03(11) . .
C5 Si1 C7 113.31(11) . .
C6 Si1 C7 110.52(12) . .
C5 Si1 C8 110.13(11) . .
C6 Si1 C8 107.72(12) . .
C7 Si1 C8 105.96(12) . .
C13 Si2 C14 111.86(13) . .
C13 Si2 C15 110.20(12) . .
C14 Si2 C15 110.04(16) . .
C13 Si2 C16 109.90(12) . .
C14 Si2 C16 106.43(15) . .
C15 Si2 C16 108.29(15) . .
C2 C1 C5 109.7(2) . .
C2 C1 Y1 74.11(13) . .
C5 C1 Y1 75.29(13) . .
C1 C2 C3 107.5(2) . .
C1 C2 Y1 76.37(14) . .
C3 C2 Y1 74.69(14) . .
C4 C3 C2 107.8(2) . .
C4 C3 Y1 76.29(14) . .
C2 C3 Y1 75.14(14) . .
C3 C4 C5 109.7(2) . .
C3 C4 Y1 74.19(13) . .
C5 C4 Y1 75.57(13) . .
C1 C5 C4 105.3(2) . .
C1 C5 Si1 127.19(18) . .
C4 C5 Si1 127.07(18) . .
C1 C5 Y1 74.82(13) . .
C4 C5 Y1 74.49(12) . .
Si1 C5 Y1 121.49(10) . .
C10 C9 C13 109.5(2) . .
C10 C9 Y1 73.14(13) . .
C13 C9 Y1 75.07(13) . .
C9 C10 C11 107.8(2) . .
C9 C10 Y1 76.99(13) . .
C11 C10 Y1 74.59(13) . .
C12 C11 C10 107.8(2) . .
C12 C11 Y1 75.98(13) . .
C10 C11 Y1 75.19(13) . .
C11 C12 C13 109.6(2) . .
C11 C12 Y1 74.08(13) . .
C13 C12 Y1 76.15(12) . .
C9 C13 C12 105.2(2) . .
C9 C13 Si2 127.47(18) . .
C12 C13 Si2 126.76(18) . .
C9 C13 Y1 75.00(13) . .
C12 C13 Y1 73.56(12) . .
Si2 C13 Y1 123.00(11) . .
C18 C17 C22 122.3(2) . .
C18 C17 Y1 74.71(14) . .
C22 C17 Y1 68.13(12) . .
C17 C18 C19 122.3(2) . .
C17 C18 Y1 76.29(14) . .
C19 C18 Y1 65.62(12) . .
C20 C19 C18 110.9(2) . .
C20 C19 Y1 83.11(14) . .
C18 C19 Y1 82.19(14) . .
C21 C20 C19 122.0(2) . .
C21 C20 Y1 76.19(14) . .
C19 C20 Y1 65.02(13) . .
C20 C21 C22 122.8(2) . .
C20 C21 Y1 75.05(14) . .
C22 C21 Y1 67.68(13) . .
C23 C22 C17 123.8(2) . .
C23 C22 C21 121.8(2) . .
C17 C22 C21 110.1(2) . .
C23 C22 Y1 126.55(15) . .
C17 C22 Y1 79.82(14) . .
C21 C22 Y1 80.35(14) . .
C24 C23 C28 115.6(2) . .
C24 C23 C22 122.2(2) . .
C28 C23 C22 122.1(2) . .
C25 C24 C23 121.5(2) . .
C24 C25 C26 121.9(3) . .
C27 C26 C25 117.5(3) . .
C28 C27 C26 121.8(3) . .
C27 C28 C23 121.5(2) . .
O5 K1 O1 97.49(5) . .
O5 K1 O4 115.45(5) . .
O1 K1 O4 141.50(5) . .
O5 K1 O6 61.65(5) . .
O1 K1 O6 120.72(5) . .
O4 K1 O6 93.42(5) . .
O5 K1 O2 138.14(5) . .
O1 K1 O2 60.56(4) . .
O4 K1 O2 100.70(5) . .
O6 K1 O2 97.43(5) . .
O5 K1 O3 93.57(5) . .
O1 K1 O3 100.30(5) . .
O4 K1 O3 60.27(5) . .
O6 K1 O3 133.15(5) . .
O2 K1 O3 123.63(5) . .
O5 K1 N1 60.19(5) . .
O1 K1 N1 60.19(5) . .
O4 K1 N1 119.04(5) . .
O6 K1 N1 121.09(5) . .
O2 K1 N1 119.79(5) . .
O3 K1 N1 59.59(5) . .
O5 K1 N2 120.99(5) . .
O1 K1 N2 120.19(5) . .
O4 K1 N2 59.56(5) . .
O6 K1 N2 60.28(5) . .
O2 K1 N2 60.29(5) . .
O3 K1 N2 118.87(5) . .
N1 K1 N2 178.35(5) . .
C31 O1 C30 110.46(17) . .
C31 O1 K1 116.59(13) . .
C30 O1 K1 118.15(13) . .
C32 O2 C33 109.81(16) . .
C32 O2 K1 113.10(12) . .
C33 O2 K1 117.92(13) . .
C36 O3 C37 110.46(18) . .
C36 O3 K1 118.63(13) . .
C37 O3 K1 109.94(13) . .
C38 O4 C39 110.08(17) . .
C38 O4 K1 116.73(13) . .
C39 O4 K1 117.14(13) . .
C42 O5 C43 111.14(17) . .
C42 O5 K1 117.85(13) . .
C43 O5 K1 113.25(13) . .
C45 O6 C44 111.00(18) . .
C45 O6 K1 116.78(13) . .
C44 O6 K1 111.40(13) . .
C41 N1 C29 109.57(19) . .
C41 N1 C35 110.44(19) . .
C29 N1 C35 109.42(19) . .
C41 N1 K1 109.16(13) . .
C29 N1 K1 109.20(13) . .
C35 N1 K1 109.02(13) . .
C46 N2 C40 109.70(19) . .
C46 N2 C34 110.41(18) . .
C40 N2 C34 109.47(18) . .
C46 N2 K1 108.27(13) . .
C40 N2 K1 110.26(13) . .
C34 N2 K1 108.71(14) . .
N1 C29 C30 113.8(2) . .
O1 C30 C29 109.08(19) . .
O1 C31 C32 109.92(18) . .
O2 C32 C31 110.32(18) . .
O2 C33 C34 109.60(18) . .
N2 C34 C33 113.97(19) . .
N1 C35 C36 113.3(2) . .
O3 C36 C35 109.5(2) . .
O3 C37 C38 109.2(2) . .
O4 C38 C37 109.73(19) . .
O4 C39 C40 108.21(18) . .
N2 C40 C39 113.6(2) . .
N1 C41 C42 113.12(19) . .
O5 C42 C41 109.72(19) . .
O5 C43 C44 109.30(19) . .
O6 C44 C43 109.59(19) . .
O6 C45 C46 109.1(2) . .
N2 C46 C45 113.00(19) . .
O7 O7 C47 76.2(19) 2_876 2_876
O7 O7 C47B 39.3(18) 2_876 .
C47 O7 C47B 37.8(5) 2_876 .
O7 O7 C47 73(2) 2_876 .
C47 O7 C47 149.6(5) 2_876 .
C47B O7 C47 112.0(6) . .
O7 C47 O7 30.4(5) 2_876 .
O7 C47 C48 140.2(10) 2_876 .
O7 C47 C48 109.8(10) . .
O7 C47B O7 29.4(11) 2_876 .
O7 C47B C48B 142.0(15) 2_876 .
O7 C47B C48B 112.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Cnt1 2.467 .
Y1 Cnt2 2.442 .
Y1 C19 2.480(2) .
Y1 C22 2.561(2) .
Y1 C11 2.692(2) .
Y1 C18 2.697(2) .
Y1 C10 2.700(2) .
Y1 C20 2.716(2) .
Y1 C12 2.716(2) .
Y1 C17 2.716(2) .
Y1 C3 2.722(2) .
Y1 C2 2.728(2) .
Y1 C21 2.730(2) .
Y1 C9 2.749(2) .
Y1 C4 2.749(2) .
Y1 C13 2.750(2) .
Y1 C1 2.757(2) .
Y1 C5 2.763(2) .
Si1 C5 1.853(2) .
Si1 C6 1.862(3) .
Si1 C7 1.866(2) .
Si1 C8 1.871(2) .
Si2 C13 1.848(2) .
Si2 C14 1.861(3) .
Si2 C15 1.862(3) .
Si2 C16 1.882(3) .
C1 C2 1.398(3) .
C1 C5 1.423(3) .
C2 C3 1.419(4) .
C3 C4 1.394(3) .
C4 C5 1.424(3) .
C9 C10 1.405(3) .
C9 C13 1.420(3) .
C10 C11 1.406(3) .
C11 C12 1.397(3) .
C12 C13 1.428(3) .
C17 C18 1.355(3) .
C17 C22 1.464(3) .
C18 C19 1.450(3) .
C19 C20 1.444(4) .
C20 C21 1.353(3) .
C21 C22 1.466(3) .
C22 C23 1.460(3) .
C23 C24 1.415(3) .
C23 C28 1.422(3) .
C24 C25 1.372(4) .
C25 C26 1.391(4) .
C26 C27 1.385(4) .
C27 C28 1.371(4) .
K1 O5 2.7853(16) .
K1 O1 2.8010(16) .
K1 O4 2.8058(16) .
K1 O6 2.8128(16) .
K1 O2 2.8232(15) .
K1 O3 2.8688(16) .
K1 N1 3.0298(19) .
K1 N2 3.0393(19) .
O1 C31 1.424(3) .
O1 C30 1.430(3) .
O2 C32 1.426(3) .
O2 C33 1.428(3) .
O3 C36 1.419(3) .
O3 C37 1.427(3) .
O4 C38 1.425(3) .
O4 C39 1.428(3) .
O5 C42 1.419(3) .
O5 C43 1.429(3) .
O6 C45 1.425(3) .
O6 C44 1.427(3) .
N1 C41 1.471(3) .
N1 C29 1.473(3) .
N1 C35 1.475(3) .
N2 C46 1.467(3) .
N2 C40 1.470(3) .
N2 C34 1.476(3) .
C29 C30 1.501(3) .
C31 C32 1.494(3) .
C33 C34 1.503(3) .
C35 C36 1.500(4) .
C37 C38 1.489(3) .
C39 C40 1.506(3) .
C41 C42 1.499(3) .
C43 C44 1.483(3) .
C45 C46 1.502(3) .
O7 O7 0.729(11) 2_876
O7 C47 1.377(15) 2_876
O7 C47B 1.384(15) .
O7 C47 1.396(18) .
C47 O7 1.377(15) 2_876
C47 C48 1.461(14) .
C48B C47B 1.469(14) .
C47B O7 0.940(14) 2_876
