#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:12:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178693 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/04/4080487.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_4080487
loop_
_publ_author_name
'Rad’kov, Vasily'
'Dorcet, Vincent'
'Carpentier, Jean-François'
'Trifonov, Alexander'
'Kirillov, Evgeny'
_publ_section_title
;
 Alkylyttrium Complexes of Amidine--Amidopyridinate Ligands.
 Intramolecular C(sp3)--H Activation and Reactivity Studies
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1517
_journal_paper_doi               10.1021/om400027d
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C70 H86 N8 O2 Si2 Y2, 2(C7 H8)'
_chemical_formula_sum            'C84 H102 N8 O2 Si2 Y2'
_chemical_formula_weight         1489.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-01-20T13:39:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 121.401(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1225(15)
_cell_length_b                   14.6664(7)
_cell_length_c                   29.2667(17)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     8837.8(9)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40414
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                7125
_reflns_number_total             10106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400027d_si_002.cif
_cod_data_source_block           7_C7H8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4080487
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 0.949204(12) 0.439539(16) 0.176627(9) 0.01938(8) Uani 1 1 d .
Si2 Si 0.95046(4) 0.31523(6) 0.06787(3) 0.0336(2) Uani 1 1 d .
O1 O 0.94808(10) 0.42850(12) 0.25233(8) 0.0303(5) Uani 1 1 d .
C2 C 0.89415(14) 0.4058(2) 0.25637(12) 0.0319(7) Uani 1 1 d .
H2A H 0.8623 0.4563 0.2424 0.038 Uiso 1 1 calc R
H2B H 0.9081 0.3956 0.2943 0.038 Uiso 1 1 calc R
C3 C 0.86351(14) 0.32067(18) 0.22456(11) 0.0278(6) Uani 1 1 d .
C4 C 0.86722(15) 0.2384(2) 0.24965(13) 0.0394(8) Uani 1 1 d .
H4 H 0.8869 0.2367 0.2874 0.047 Uiso 1 1 calc R
C5 C 0.84268(17) 0.1591(2) 0.22036(14) 0.0439(8) Uani 1 1 d .
H5 H 0.8455 0.1034 0.238 0.053 Uiso 1 1 calc R
C6 C 0.81435(15) 0.16126(19) 0.16603(13) 0.0366(7) Uani 1 1 d .
H6 H 0.798 0.1063 0.1462 0.044 Uiso 1 1 calc R
C7 C 0.80874(13) 0.24223(17) 0.13881(11) 0.0267(6) Uani 1 1 d .
C8 C 0.83399(12) 0.32181(17) 0.16929(10) 0.0223(6) Uani 1 1 d .
C9 C 0.77581(16) 0.2423(2) 0.07861(12) 0.0389(8) Uani 1 1 d .
H9A H 0.7768 0.1807 0.0662 0.058 Uiso 1 1 calc R
H9B H 0.7986 0.2843 0.0679 0.058 Uiso 1 1 calc R
H9C H 0.7306 0.2622 0.0627 0.058 Uiso 1 1 calc R
N10 N 0.83281(10) 0.40781(14) 0.14396(8) 0.0207(5) Uani 1 1 d .
C11 C 0.77818(13) 0.45105(16) 0.11875(10) 0.0210(6) Uani 1 1 d .
C12 C 0.71754(14) 0.41900(19) 0.11651(12) 0.0292(6) Uani 1 1 d .
H12A H 0.7272 0.3639 0.1383 0.044 Uiso 1 1 calc R
H12B H 0.684 0.4053 0.0794 0.044 Uiso 1 1 calc R
H12C H 0.7019 0.4669 0.1304 0.044 Uiso 1 1 calc R
N13 N 0.77047(10) 0.53384(14) 0.09239(8) 0.0216(5) Uani 1 1 d .
C14 C 0.70407(13) 0.56864(17) 0.05943(10) 0.0234(6) Uani 1 1 d .
C15 C 0.68122(14) 0.63166(18) 0.08097(11) 0.0276(6) Uani 1 1 d .
C16 C 0.61795(15) 0.6635(2) 0.04823(12) 0.0349(7) Uani 1 1 d .
H16 H 0.6012 0.7074 0.0617 0.042 Uiso 1 1 calc R
C17 C 0.57957(15) 0.6323(2) -0.00315(13) 0.0391(8) Uani 1 1 d .
H17 H 0.5362 0.6538 -0.0246 0.047 Uiso 1 1 calc R
C18 C 0.60342(14) 0.5701(2) -0.02391(12) 0.0351(7) Uani 1 1 d .
H18 H 0.5763 0.5493 -0.0597 0.042 Uiso 1 1 calc R
C19 C 0.66695(14) 0.53726(18) 0.00689(11) 0.0274(6) Uani 1 1 d .
C20 C 0.72262(16) 0.6641(2) 0.13822(12) 0.0412(8) Uani 1 1 d .
H20A H 0.736 0.6117 0.1625 0.062 Uiso 1 1 calc R
H20B H 0.6975 0.7065 0.1463 0.062 Uiso 1 1 calc R
H20C H 0.7612 0.6953 0.1429 0.062 Uiso 1 1 calc R
C21 C 0.69405(16) 0.4708(2) -0.01589(12) 0.0367(7) Uani 1 1 d .
H21A H 0.6637 0.4648 -0.0545 0.055 Uiso 1 1 calc R
H21B H 0.7001 0.4112 0.0013 0.055 Uiso 1 1 calc R
H21C H 0.7359 0.4933 -0.0092 0.055 Uiso 1 1 calc R
C22 C 0.81901(13) 0.58703(17) 0.09161(10) 0.0217(6) Uani 1 1 d .
C23 C 0.80187(14) 0.66790(18) 0.06242(11) 0.0303(7) Uani 1 1 d .
H23 H 0.7578 0.6866 0.0415 0.036 Uiso 1 1 calc R
C24 C 0.85128(15) 0.72028(19) 0.06492(12) 0.0340(7) Uani 1 1 d .
H24 H 0.8404 0.7757 0.0453 0.041 Uiso 1 1 calc R
C25 C 0.91508(14) 0.69479(18) 0.09473(11) 0.0284(6) Uani 1 1 d .
H25 H 0.9484 0.7322 0.0967 0.034 Uiso 1 1 calc R
C26 C 0.92996(13) 0.61073(17) 0.12264(10) 0.0223(6) Uani 1 1 d .
N27 N 0.88093(10) 0.55880(14) 0.12035(8) 0.0206(5) Uani 1 1 d .
N28 N 0.98815(11) 0.57092(14) 0.15310(9) 0.0234(5) Uani 1 1 d .
C29 C 1.04476(13) 0.61412(17) 0.15876(11) 0.0250(6) Uani 1 1 d .
C30 C 1.05508(15) 0.62089(18) 0.11534(12) 0.0311(7) Uani 1 1 d .
C31 C 1.11283(16) 0.6576(2) 0.12384(13) 0.0392(8) Uani 1 1 d .
H31 H 1.1196 0.6615 0.0947 0.047 Uiso 1 1 calc R
C32 C 1.16060(16) 0.6885(2) 0.17358(14) 0.0415(8) Uani 1 1 d .
H32 H 1.2002 0.7119 0.1787 0.05 Uiso 1 1 calc R
C33 C 1.15046(14) 0.6850(2) 0.21576(12) 0.0349(7) Uani 1 1 d .
H33 H 1.1829 0.7076 0.2498 0.042 Uiso 1 1 calc R
C34 C 1.09286(14) 0.64868(18) 0.20915(11) 0.0277(6) Uani 1 1 d .
C35 C 1.00469(17) 0.5907(2) 0.05986(12) 0.0426(8) Uani 1 1 d .
H35A H 0.9791 0.6434 0.039 0.064 Uiso 1 1 calc R
H35B H 0.976 0.5457 0.0619 0.064 Uiso 1 1 calc R
H35C H 1.0261 0.5631 0.0425 0.064 Uiso 1 1 calc R
C36 C 1.08235(15) 0.6510(2) 0.25531(11) 0.0366(7) Uani 1 1 d .
H36A H 1.0849 0.5889 0.2686 0.055 Uiso 1 1 calc R
H36B H 1.0394 0.6766 0.2435 0.055 Uiso 1 1 calc R
H36C H 1.1159 0.6889 0.284 0.055 Uiso 1 1 calc R
C37 C 0.95135(14) 0.30494(19) 0.13116(12) 0.0321(7) Uani 1 1 d .
H37A H 0.9908 0.2702 0.1565 0.038 Uiso 1 1 calc R
H37B H 0.9135 0.2672 0.1238 0.038 Uiso 1 1 calc R
C38 C 0.93401(19) 0.2102(2) 0.02518(14) 0.0540(10) Uani 1 1 d .
H38A H 0.9683 0.1651 0.0452 0.081 Uiso 1 1 calc R
H38B H 0.9332 0.2269 -0.0076 0.081 Uiso 1 1 calc R
H38C H 0.892 0.1841 0.0158 0.081 Uiso 1 1 calc R
C39 C 0.88472(15) 0.3975(2) 0.02247(12) 0.0401(8) Uani 1 1 d .
H39A H 0.8422 0.3707 0.0108 0.06 Uiso 1 1 calc R
H39B H 0.8881 0.4102 -0.0089 0.06 Uiso 1 1 calc R
H39C H 0.8897 0.4544 0.0418 0.06 Uiso 1 1 calc R
C40 C 1.03282(15) 0.3571(2) 0.08564(13) 0.0420(8) Uani 1 1 d .
H40A H 1.0421 0.4149 0.1051 0.063 Uiso 1 1 calc R
H40B H 1.0336 0.3665 0.0528 0.063 Uiso 1 1 calc R
H40C H 1.0657 0.3119 0.1082 0.063 Uiso 1 1 calc R
C51 C 1.2394(3) 0.9445(3) 0.2589(2) 0.0782(14) Uani 1 1 d .
H51A H 1.2657 0.9979 0.2622 0.117 Uiso 1 1 calc R
H51B H 1.194 0.9556 0.231 0.117 Uiso 1 1 calc R
H51C H 1.2556 0.8911 0.2493 0.117 Uiso 1 1 calc R
C52 C 1.24396(19) 0.9271(2) 0.31229(15) 0.0469(9) Uani 1 1 d .
C53 C 1.18958(18) 0.8993(2) 0.31266(15) 0.0498(9) Uani 1 1 d .
H53 H 1.1494 0.8923 0.2798 0.06 Uiso 1 1 calc R
C54 C 1.1933(3) 0.8814(3) 0.3610(2) 0.0705(13) Uani 1 1 d .
H54 H 1.1558 0.8629 0.3614 0.085 Uiso 1 1 calc R
C55 C 1.2524(4) 0.8910(3) 0.4084(2) 0.0860(17) Uani 1 1 d .
H55 H 1.2557 0.8782 0.4415 0.103 Uiso 1 1 calc R
C56 C 1.3047(3) 0.9182(3) 0.4075(2) 0.092(2) Uani 1 1 d .
H56 H 1.3451 0.9246 0.4402 0.111 Uiso 1 1 calc R
C57 C 1.3007(2) 0.9372(3) 0.3595(2) 0.0717(14) Uani 1 1 d .
H57 H 1.3382 0.9576 0.3597 0.086 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 0 '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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.006 '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 Y1 O1 69.95(8) . 2_755
O1 Y1 N27 112.21(7) . .
O1 Y1 N27 136.09(7) 2_755 .
O1 Y1 C37 120.37(8) . .
O1 Y1 C37 96.96(9) 2_755 .
N27 Y1 C37 115.39(9) . .
O1 Y1 N28 123.50(7) . .
O1 Y1 N28 85.18(7) 2_755 .
N27 Y1 N28 56.18(7) . .
C37 Y1 N28 112.19(9) . .
O1 Y1 N10 76.93(7) . .
O1 Y1 N10 144.51(7) 2_755 .
N27 Y1 N10 68.69(7) . .
C37 Y1 N10 88.81(9) . .
N28 Y1 N10 124.86(7) . .
O1 Y1 C26 121.77(7) . .
O1 Y1 C26 110.71(7) 2_755 .
N27 Y1 C26 28.51(7) . .
C37 Y1 C26 117.30(9) . .
N28 Y1 C26 27.68(7) . .
N10 Y1 C26 97.19(7) . .
O1 Y1 Y1 35.53(5) . 2_755
O1 Y1 Y1 35.05(5) 2_755 2_755
N27 Y1 Y1 127.54(5) . 2_755
C37 Y1 Y1 117.07(7) . 2_755
N28 Y1 Y1 102.32(5) . 2_755
N10 Y1 Y1 112.36(5) . 2_755
C26 Y1 Y1 117.48(5) . 2_755
C37 Si2 C40 106.95(14) . .
C37 Si2 C39 109.01(14) . .
C40 Si2 C39 111.52(15) . .
C37 Si2 C38 119.01(15) . .
C40 Si2 C38 106.10(17) . .
C39 Si2 C38 104.25(15) . .
C2 O1 Y1 126.16(17) . .
C2 O1 Y1 123.89(16) . 2_755
Y1 O1 Y1 109.42(8) . 2_755
O1 C2 C3 108.8(2) . .
O1 C2 H2A 109.9 . .
C3 C2 H2A 109.9 . .
O1 C2 H2B 109.9 . .
C3 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C8 C3 C4 118.6(3) . .
C8 C3 C2 120.1(2) . .
C4 C3 C2 121.2(3) . .
C5 C4 C3 120.9(3) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 121.6(3) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C7 C8 117.7(3) . .
C6 C7 C9 120.2(3) . .
C8 C7 C9 122.2(2) . .
C3 C8 C7 121.4(2) . .
C3 C8 N10 117.8(2) . .
C7 C8 N10 120.7(2) . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 N10 C8 117.3(2) . .
C11 N10 Y1 137.48(17) . .
C8 N10 Y1 104.31(15) . .
N10 C11 N13 123.0(2) . .
N10 C11 C12 123.4(2) . .
N13 C11 C12 113.6(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 N13 C22 127.9(2) . .
C11 N13 C14 116.8(2) . .
C22 N13 C14 115.3(2) . .
C15 C14 C19 122.9(3) . .
C15 C14 N13 119.4(2) . .
C19 C14 N13 117.7(2) . .
C14 C15 C16 117.6(3) . .
C14 C15 C20 121.7(3) . .
C16 C15 C20 120.7(3) . .
C17 C16 C15 121.0(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.4(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 120.9(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 117.1(3) . .
C14 C19 C21 121.6(3) . .
C18 C19 C21 121.3(3) . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N27 C22 C23 121.7(2) . .
N27 C22 N13 118.6(2) . .
C23 C22 N13 119.7(2) . .
C24 C23 C22 117.8(3) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C25 C24 C23 122.2(3) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C26 117.9(3) . .
C24 C25 H25 121 . .
C26 C25 H25 121 . .
N28 C26 N27 111.5(2) . .
N28 C26 C25 128.6(2) . .
N27 C26 C25 119.9(2) . .
N28 C26 Y1 56.03(13) . .
N27 C26 Y1 55.43(12) . .
C25 C26 Y1 175.3(2) . .
C22 N27 C26 120.4(2) . .
C22 N27 Y1 143.50(17) . .
C26 N27 Y1 96.06(15) . .
C26 N28 C29 119.2(2) . .
C26 N28 Y1 96.29(16) . .
C29 N28 Y1 144.49(17) . .
C34 C29 C30 118.5(3) . .
C34 C29 N28 119.6(2) . .
C30 C29 N28 121.9(2) . .
C31 C30 C29 119.6(3) . .
C31 C30 C35 118.6(3) . .
C29 C30 C35 121.8(3) . .
C32 C31 C30 121.6(3) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C33 C32 C31 119.5(3) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 121.0(3) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C29 119.7(3) . .
C33 C34 C36 119.2(3) . .
C29 C34 C36 121.1(3) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si2 C37 Y1 119.81(14) . .
Si2 C37 H37A 107.4 . .
Y1 C37 H37A 107.4 . .
Si2 C37 H37B 107.4 . .
Y1 C37 H37B 107.4 . .
H37A C37 H37B 106.9 . .
Si2 C38 H38A 109.5 . .
Si2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si2 C39 H39A 109.5 . .
Si2 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si2 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Si2 C40 H40A 109.5 . .
Si2 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si2 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C57 C52 C53 119.0(4) . .
C57 C52 C51 121.3(4) . .
C53 C52 C51 119.7(4) . .
C52 C53 C54 120.3(4) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 119.1(4) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C56 C55 C54 120.1(5) . .
C56 C55 H55 120 . .
C54 C55 H55 120 . .
C55 C56 C57 120.8(5) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C52 C57 C56 120.8(5) . .
C52 C57 H57 119.6 . .
C56 C57 H57 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.2356(19) .
Y1 O1 2.263(2) 2_755
Y1 N27 2.379(2) .
Y1 C37 2.396(3) .
Y1 N28 2.397(2) .
Y1 N10 2.493(2) .
Y1 C26 2.873(3) .
Y1 Y1 3.6720(5) 2_755
Si2 C37 1.847(3) .
Si2 C40 1.876(3) .
Si2 C39 1.882(3) .
Si2 C38 1.891(3) .
O1 C2 1.406(3) .
O1 Y1 2.263(2) 2_755
C2 C3 1.501(4) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 C8 1.387(4) .
C3 C4 1.391(4) .
C4 C5 1.381(4) .
C4 H4 0.95 .
C5 C6 1.365(4) .
C5 H5 0.95 .
C6 C7 1.397(4) .
C6 H6 0.95 .
C7 C8 1.401(4) .
C7 C9 1.509(4) .
C8 N10 1.456(3) .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
N10 C11 1.292(3) .
C11 N13 1.398(3) .
C11 C12 1.505(4) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
N13 C22 1.417(3) .
N13 C14 1.465(3) .
C14 C15 1.385(4) .
C14 C19 1.394(4) .
C15 C16 1.393(4) .
C15 C20 1.513(4) .
C16 C17 1.370(4) .
C16 H16 0.95 .
C17 C18 1.377(4) .
C17 H17 0.95 .
C18 C19 1.398(4) .
C18 H18 0.95 .
C19 C21 1.508(4) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 N27 1.342(3) .
C22 C23 1.392(4) .
C23 C24 1.387(4) .
C23 H23 0.95 .
C24 C25 1.368(4) .
C24 H24 0.95 .
C25 C26 1.418(4) .
C25 H25 0.95 .
C26 N28 1.342(3) .
C26 N27 1.379(3) .
N28 C29 1.434(3) .
C29 C34 1.413(4) .
C29 C30 1.420(4) .
C30 C31 1.390(4) .
C30 C35 1.501(4) .
C31 C32 1.380(4) .
C31 H31 0.95 .
C32 C33 1.379(4) .
C32 H32 0.95 .
C33 C34 1.404(4) .
C33 H33 0.95 .
C34 C36 1.499(4) .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 H39A 0.98 .
C39 H39B 0.98 .
C39 H39C 0.98 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C51 C52 1.530(5) .
C51 H51A 0.98 .
C51 H51B 0.98 .
C51 H51C 0.98 .
C52 C57 1.354(6) .
C52 C53 1.379(5) .
C53 C54 1.395(5) .
C53 H53 0.95 .
C54 C55 1.383(7) .
C54 H54 0.95 .
C55 C56 1.337(7) .
C55 H55 0.95 .
C56 C57 1.387(8) .
C56 H56 0.95 .
C57 H57 0.95 .
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
O1 Y1 O1 C2 -163.19(18) 2_755 .
N27 Y1 O1 C2 64.0(2) . .
C37 Y1 O1 C2 -76.9(2) . .
N28 Y1 O1 C2 127.2(2) . .
N10 Y1 O1 C2 3.9(2) . .
C26 Y1 O1 C2 94.3(2) . .
Y1 Y1 O1 C2 -171.9(2) 2_755 .
O1 Y1 O1 Y1 8.69(10) 2_755 2_755
N27 Y1 O1 Y1 -124.11(8) . 2_755
C37 Y1 O1 Y1 95.00(11) . 2_755
N28 Y1 O1 Y1 -60.89(11) . 2_755
N10 Y1 O1 Y1 175.74(9) . 2_755
C26 Y1 O1 Y1 -93.83(10) . 2_755
Y1 O1 C2 C3 50.3(3) . .
Y1 O1 C2 C3 -120.5(2) 2_755 .
O1 C2 C3 C8 -66.4(3) . .
O1 C2 C3 C4 109.8(3) . .
C8 C3 C4 C5 0.6(5) . .
C2 C3 C4 C5 -175.7(3) . .
C3 C4 C5 C6 0.0(5) . .
C4 C5 C6 C7 -0.7(5) . .
C5 C6 C7 C8 0.7(4) . .
C5 C6 C7 C9 -178.7(3) . .
C4 C3 C8 C7 -0.6(4) . .
C2 C3 C8 C7 175.8(3) . .
C4 C3 C8 N10 -177.7(3) . .
C2 C3 C8 N10 -1.3(4) . .
C6 C7 C8 C3 -0.1(4) . .
C9 C7 C8 C3 179.3(3) . .
C6 C7 C8 N10 176.9(2) . .
C9 C7 C8 N10 -3.7(4) . .
C3 C8 N10 C11 -105.4(3) . .
C7 C8 N10 C11 77.5(3) . .
C3 C8 N10 Y1 65.8(3) . .
C7 C8 N10 Y1 -111.3(2) . .
O1 Y1 N10 C11 110.7(3) . .
O1 Y1 N10 C11 132.0(2) 2_755 .
N27 Y1 N10 C11 -9.8(2) . .
C37 Y1 N10 C11 -127.7(3) . .
N28 Y1 N10 C11 -11.2(3) . .
C26 Y1 N10 C11 -10.3(3) . .
Y1 Y1 N10 C11 113.4(2) 2_755 .
O1 Y1 N10 C8 -57.70(15) . .
O1 Y1 N10 C8 -36.4(2) 2_755 .
N27 Y1 N10 C8 -178.16(17) . .
C37 Y1 N10 C8 63.90(16) . .
N28 Y1 N10 C8 -179.63(14) . .
C26 Y1 N10 C8 -178.73(15) . .
Y1 Y1 N10 C8 -55.03(15) 2_755 .
C8 N10 C11 N13 -179.4(2) . .
Y1 N10 C11 N13 13.2(4) . .
C8 N10 C11 C12 2.7(4) . .
Y1 N10 C11 C12 -164.60(19) . .
N10 C11 N13 C22 -5.1(4) . .
C12 C11 N13 C22 172.9(2) . .
N10 C11 N13 C14 171.8(2) . .
C12 C11 N13 C14 -10.1(3) . .
C11 N13 C14 C15 95.7(3) . .
C22 N13 C14 C15 -87.0(3) . .
C11 N13 C14 C19 -85.4(3) . .
C22 N13 C14 C19 91.9(3) . .
C19 C14 C15 C16 0.8(4) . .
N13 C14 C15 C16 179.6(2) . .
C19 C14 C15 C20 179.8(3) . .
N13 C14 C15 C20 -1.4(4) . .
C14 C15 C16 C17 0.9(4) . .
C20 C15 C16 C17 -178.1(3) . .
C15 C16 C17 C18 -1.4(5) . .
C16 C17 C18 C19 0.2(5) . .
C15 C14 C19 C18 -1.9(4) . .
N13 C14 C19 C18 179.2(2) . .
C15 C14 C19 C21 178.0(3) . .
N13 C14 C19 C21 -0.9(4) . .
C17 C18 C19 C14 1.4(4) . .
C17 C18 C19 C21 -178.5(3) . .
C11 N13 C22 N27 -2.2(4) . .
C14 N13 C22 N27 -179.2(2) . .
C11 N13 C22 C23 179.4(2) . .
C14 N13 C22 C23 2.4(3) . .
N27 C22 C23 C24 -1.6(4) . .
N13 C22 C23 C24 176.8(3) . .
C22 C23 C24 C25 0.1(5) . .
C23 C24 C25 C26 1.6(4) . .
C24 C25 C26 N28 178.4(3) . .
C24 C25 C26 N27 -1.8(4) . .
C24 C25 C26 Y1 -7(2) . .
O1 Y1 C26 N28 102.54(16) . .
O1 Y1 C26 N28 23.90(17) 2_755 .
N27 Y1 C26 N28 -179.5(2) . .
C37 Y1 C26 N28 -86.04(17) . .
N10 Y1 C26 N28 -178.42(15) . .
Y1 Y1 C26 N28 61.72(16) 2_755 .
O1 Y1 C26 N27 -77.94(16) . .
O1 Y1 C26 N27 -156.59(14) 2_755 .
C37 Y1 C26 N27 93.48(16) . .
N28 Y1 C26 N27 179.5(2) . .
N10 Y1 C26 N27 1.10(15) . .
Y1 Y1 C26 N27 -118.76(13) 2_755 .
O1 Y1 C26 C25 -72(2) . .
O1 Y1 C26 C25 -151(2) 2_755 .
N27 Y1 C26 C25 6(2) . .
C37 Y1 C26 C25 99(2) . .
N28 Y1 C26 C25 -175(2) . .
N10 Y1 C26 C25 7(2) . .
Y1 Y1 C26 C25 -113(2) 2_755 .
C23 C22 N27 C26 1.4(4) . .
N13 C22 N27 C26 -177.0(2) . .
C23 C22 N27 Y1 -179.0(2) . .
N13 C22 N27 Y1 2.7(4) . .
N28 C26 N27 C22 -179.8(2) . .
C25 C26 N27 C22 0.4(4) . .
Y1 C26 N27 C22 179.8(3) . .
N28 C26 N27 Y1 0.4(2) . .
C25 C26 N27 Y1 -179.5(2) . .
O1 Y1 N27 C22 -63.6(3) . .
O1 Y1 N27 C22 -147.3(3) 2_755 .
C37 Y1 N27 C22 79.3(3) . .
N28 Y1 N27 C22 180.0(3) . .
N10 Y1 N27 C22 1.4(3) . .
C26 Y1 N27 C22 -179.7(4) . .
Y1 Y1 N27 C22 -101.0(3) 2_755 .
O1 Y1 N27 C26 116.10(14) . .
O1 Y1 N27 C26 32.41(19) 2_755 .
C37 Y1 N27 C26 -100.94(16) . .
N28 Y1 N27 C26 -0.27(14) . .
N10 Y1 N27 C26 -178.82(16) . .
Y1 Y1 N27 C26 78.74(15) 2_755 .
N27 C26 N28 C29 178.2(2) . .
C25 C26 N28 C29 -1.9(4) . .
Y1 C26 N28 C29 178.6(3) . .
N27 C26 N28 Y1 -0.4(2) . .
C25 C26 N28 Y1 179.4(2) . .
O1 Y1 N28 C26 -95.58(16) . .
O1 Y1 N28 C26 -157.65(16) 2_755 .
N27 Y1 N28 C26 0.28(14) . .
C37 Y1 N28 C26 106.79(16) . .
N10 Y1 N28 C26 1.92(18) . .
Y1 Y1 N28 C26 -126.90(14) 2_755 .
O1 Y1 N28 C29 86.5(3) . .
O1 Y1 N28 C29 24.4(3) 2_755 .
N27 Y1 N28 C29 -177.6(3) . .
C37 Y1 N28 C29 -71.1(3) . .
N10 Y1 N28 C29 -176.0(3) . .
C26 Y1 N28 C29 -177.9(4) . .
Y1 Y1 N28 C29 55.2(3) 2_755 .
C26 N28 C29 C34 113.5(3) . .
Y1 N28 C29 C34 -68.9(4) . .
C26 N28 C29 C30 -68.5(3) . .
Y1 N28 C29 C30 109.1(3) . .
C34 C29 C30 C31 2.6(4) . .
N28 C29 C30 C31 -175.5(3) . .
C34 C29 C30 C35 -176.5(3) . .
N28 C29 C30 C35 5.5(4) . .
C29 C30 C31 C32 -0.5(4) . .
C35 C30 C31 C32 178.6(3) . .
C30 C31 C32 C33 -1.6(5) . .
C31 C32 C33 C34 1.5(5) . .
C32 C33 C34 C29 0.7(4) . .
C32 C33 C34 C36 -176.7(3) . .
C30 C29 C34 C33 -2.7(4) . .
N28 C29 C34 C33 175.4(2) . .
C30 C29 C34 C36 174.6(3) . .
N28 C29 C34 C36 -7.3(4) . .
C40 Si2 C37 Y1 73.01(19) . .
C39 Si2 C37 Y1 -47.70(19) . .
C38 Si2 C37 Y1 -166.95(16) . .
O1 Y1 C37 Si2 178.67(12) . .
O1 Y1 C37 Si2 -110.53(16) 2_755 .
N27 Y1 C37 Si2 38.94(19) . .
N28 Y1 C37 Si2 -22.91(19) . .
N10 Y1 C37 Si2 104.60(16) . .
C26 Y1 C37 Si2 7.1(2) . .
Y1 Y1 C37 Si2 -140.78(13) 2_755 .
C57 C52 C53 C54 -0.4(5) . .
C51 C52 C53 C54 178.7(3) . .
C52 C53 C54 C55 -0.7(6) . .
C53 C54 C55 C56 0.9(7) . .
C54 C55 C56 C57 0.0(7) . .
C53 C52 C57 C56 1.3(6) . .
C51 C52 C57 C56 -177.7(4) . .
C55 C56 C57 C52 -1.2(7) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.015 0.250 373 66 ' '
2 0.000 0.015 0.750 368 67 ' '
3 0.500 0.485 0.250 373 66 ' '
4 0.500 0.515 0.750 368 67 ' '
