#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:01:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178799 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/53/4105336.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_4105336
loop_
_publ_author_name
'John W. Kramer'
'Daniel S. Treitler'
'Erin W. Dunn'
'Pascal M. Castro'
'Thierry Roisnel'
'Christophe M. Thomas'
'Geoffrey W. Coates'
_publ_section_title
;
 Polymerization of Enantiopure Monomers Using Syndiospecific Catalysts: A
 New Approach To Sequence Control in Polymer Synthesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16042
_journal_page_last               16044
_journal_paper_doi               10.1021/ja9075327
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C74 H122 N4 O6 Y2, 2(C6 H14)'
_chemical_formula_sum            'C86 H150 N4 O6 Y2'
_chemical_formula_weight         1513.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2008-01-09T11:27:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.902(3)
_cell_angle_beta                 98.051(3)
_cell_angle_gamma                100.395(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9384(5)
_cell_length_b                   14.0259(9)
_cell_length_c                   16.6178(12)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     2159.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.114
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17116
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                7033
_reflns_number_total             9810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9075327_si_003.cif
_cod_data_source_block           job
_cod_database_code               4105336
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.44458(3) 0.41730(2) 0.389809(19) 0.01127(9) Uani 1 d . . .
O2 O 0.3511(2) 0.46196(16) 0.28662(13) 0.0137(5) Uani 1 d . . .
O3 O 0.3995(2) 0.54876(16) 0.48591(13) 0.0130(5) Uani 1 d . . .
O4 O 0.3076(2) 0.28544(16) 0.39678(14) 0.0201(5) Uani 1 d . . .
C5 C 0.5391(3) 0.6239(2) 0.1811(2) 0.0149(7) Uani 1 d . . .
H5 H 0.6321 0.6602 0.1869 0.018 Uiso 1 calc R . .
C6 C 0.2672(3) 0.5101(2) 0.16249(19) 0.0144(7) Uani 1 d . . .
C7 C 0.3729(3) 0.5116(2) 0.22935(19) 0.0133(7) Uani 1 d . . .
N8 N 0.4887(3) 0.2672(2) 0.27432(18) 0.0213(7) Uani 1 d . . .
C9 C 0.4365(3) 0.6278(2) 0.1165(2) 0.0157(7) Uani 1 d . . .
C10 C 0.6295(3) 0.2976(2) 0.2568(2) 0.0167(7) Uani 1 d . . .
H10A H 0.6402 0.2487 0.2047 0.02 Uiso 1 calc R . .
H10B H 0.7008 0.2969 0.3045 0.02 Uiso 1 calc R . .
N11 N 0.6497(3) 0.47943(19) 0.32500(16) 0.0131(6) Uani 1 d . . .
C12 C 0.3200(3) 0.6233(2) 0.4795(2) 0.0147(7) Uani 1 d . . .
H12 H 0.3091 0.6581 0.538 0.018 Uiso 1 calc R . .
C13 C 0.6247(3) 0.5763(2) 0.3095(2) 0.0154(7) Uani 1 d . . .
H13A H 0.7126 0.6131 0.2994 0.018 Uiso 1 calc R . .
H13B H 0.6051 0.6185 0.3622 0.018 Uiso 1 calc R . .
C14 C 0.4741(3) 0.6918(3) 0.0575(2) 0.0192(7) Uani 1 d . . .
C15 C 0.0280(3) 0.1954(2) 0.4160(2) 0.0203(8) Uani 1 d . . .
C16 C 0.1519(3) -0.0247(3) 0.2756(2) 0.0229(8) Uani 1 d . A .
C17 C 0.0727(3) 0.0347(3) 0.3212(2) 0.0209(8) Uani 1 d . . .
H17 H -0.0182 0.0022 0.3243 0.025 Uiso 1 calc R . .
C18 C 0.1139(3) 0.4488(2) 0.1426(2) 0.0165(7) Uani 1 d . . .
C19 C 0.5092(3) 0.5686(2) 0.23722(19) 0.0140(7) Uani 1 d . . .
C20 C 0.2533(3) 0.1867(2) 0.3580(2) 0.0188(7) Uani 1 d . . .
C21 C 0.4825(4) 0.1783(3) 0.3067(2) 0.0254(8) Uani 1 d . . .
H21A H 0.5419 0.1995 0.3641 0.03 Uiso 1 calc R . .
H21B H 0.5215 0.1277 0.2694 0.03 Uiso 1 calc R . .
C22 C 0.6518(3) 0.4032(2) 0.2455(2) 0.0161(7) Uani 1 d . . .
H22A H 0.7427 0.4199 0.2284 0.019 Uiso 1 calc R . .
H22B H 0.5776 0.4047 0.1997 0.019 Uiso 1 calc R . .
C23 C 0.3968(3) 0.7028(3) 0.4448(2) 0.0221(8) Uani 1 d . . .
H23A H 0.4897 0.7331 0.4805 0.033 Uiso 1 calc R . .
H23B H 0.3442 0.7556 0.4448 0.033 Uiso 1 calc R . .
H23C H 0.406 0.671 0.3866 0.033 Uiso 1 calc R . .
C24 C 0.7868(3) 0.5049(3) 0.3833(2) 0.0177(7) Uani 1 d . . .
H24A H 0.7852 0.5554 0.4361 0.027 Uiso 1 calc R . .
H24B H 0.86 0.5325 0.3562 0.027 Uiso 1 calc R . .
H24C H 0.806 0.4437 0.396 0.027 Uiso 1 calc R . .
C25 C 0.3037(3) 0.5698(2) 0.1093(2) 0.0169(7) Uani 1 d . . .
H25 H 0.2323 0.5707 0.0652 0.02 Uiso 1 calc R . .
C26 C 0.5311(4) 0.8031(3) 0.1097(2) 0.0275(8) Uani 1 d . . .
H26A H 0.5553 0.8438 0.0717 0.041 Uiso 1 calc R . .
H26B H 0.6146 0.8088 0.1513 0.041 Uiso 1 calc R . .
H26C H 0.46 0.8278 0.1393 0.041 Uiso 1 calc R . .
C27 C 0.1754(3) 0.5751(3) 0.4259(2) 0.0217(8) Uani 1 d . . .
H27A H 0.1275 0.5246 0.4497 0.033 Uiso 1 calc R . .
H27B H 0.1831 0.5422 0.3676 0.033 Uiso 1 calc R . .
H27C H 0.1221 0.6274 0.4257 0.033 Uiso 1 calc R . .
C28 C 0.0791(4) 0.3751(3) 0.1945(2) 0.0258(8) Uani 1 d . . .
H28A H -0.0201 0.3413 0.1771 0.039 Uiso 1 calc R . .
H28B H 0.0994 0.4125 0.255 0.039 Uiso 1 calc R . .
H28C H 0.1356 0.3243 0.1847 0.039 Uiso 1 calc R . .
C29 C 0.3347(4) 0.1285(3) 0.3115(2) 0.0234(8) Uani 1 d . A .
C30 C 0.1182(3) 0.1382(3) 0.3624(2) 0.0191(7) Uani 1 d . . .
C31 C 0.0075(4) 0.2890(3) 0.3884(2) 0.0267(8) Uani 1 d . . .
H31A H -0.0394 0.2678 0.3286 0.04 Uiso 1 calc R . .
H31B H 0.0985 0.3343 0.3954 0.04 Uiso 1 calc R . .
H31C H -0.0498 0.3247 0.4235 0.04 Uiso 1 calc R . .
C32 C 0.0977(4) -0.1392(3) 0.2361(2) 0.0284(9) Uani 1 d . . .
C33 C 0.1002(4) 0.2262(3) 0.5090(2) 0.0275(9) Uani 1 d . . .
H33A H 0.044 0.2629 0.5443 0.041 Uiso 1 calc R . .
H33B H 0.1925 0.27 0.5166 0.041 Uiso 1 calc R . .
H33C H 0.1103 0.1654 0.5258 0.041 Uiso 1 calc R . .
C34 C 0.3825(4) 0.2394(3) 0.1940(2) 0.0255(8) Uani 1 d . . .
H34A H 0.3859 0.298 0.172 0.038 Uiso 1 calc R . .
H34B H 0.2894 0.2184 0.2056 0.038 Uiso 1 calc R . .
H34C H 0.4027 0.1834 0.1519 0.038 Uiso 1 calc R . .
C35 C 0.0757(4) 0.3858(3) 0.0493(2) 0.0280(9) Uani 1 d . . .
H35A H -0.0211 0.3472 0.0365 0.042 Uiso 1 calc R . .
H35B H 0.1378 0.339 0.0385 0.042 Uiso 1 calc R . .
H35C H 0.086 0.4308 0.0131 0.042 Uiso 1 calc R . .
C36 C 0.2831(4) 0.0260(3) 0.2718(2) 0.0243(8) Uani 1 d . . .
H36 H 0.3399 -0.011 0.2408 0.029 Uiso 1 calc R A .
C38 C 0.5863(4) 0.6541(3) 0.0111(2) 0.0287(9) Uani 1 d . . .
H38A H 0.6103 0.6954 -0.0265 0.043 Uiso 1 calc R . .
H38B H 0.5505 0.5832 -0.0225 0.043 Uiso 1 calc R . .
H38C H 0.6697 0.6599 0.0529 0.043 Uiso 1 calc R . .
C40 C 0.0180(3) 0.5238(3) 0.1594(2) 0.0266(8) Uani 1 d . . .
H40A H -0.0792 0.486 0.1474 0.04 Uiso 1 calc R . .
H40B H 0.0285 0.5679 0.1225 0.04 Uiso 1 calc R . .
H40C H 0.0438 0.565 0.2189 0.04 Uiso 1 calc R . .
C41 C -0.1187(4) 0.1302(3) 0.4064(3) 0.0400(12) Uani 1 d . . .
H41A H -0.1665 0.1097 0.3468 0.06 Uiso 1 calc R . .
H41B H -0.1722 0.1697 0.4417 0.06 Uiso 1 calc R . .
H41C H -0.111 0.0699 0.4244 0.06 Uiso 1 calc R . .
C42 C 0.3487(4) 0.6865(3) -0.0104(2) 0.0244(8) Uani 1 d . . .
H42A H 0.3783 0.7287 -0.0463 0.037 Uiso 1 calc R . .
H42B H 0.2757 0.7113 0.0173 0.037 Uiso 1 calc R . .
H42C H 0.312 0.6162 -0.0455 0.037 Uiso 1 calc R . .
C61 C 0.1898(9) -0.1861(5) 0.1842(6) 0.051(3) Uani 0.585(6) d P A 1
H61A H 0.1496 -0.2589 0.1603 0.077 Uiso 0.585(6) calc PR A 1
H61B H 0.2818 -0.1753 0.2198 0.077 Uiso 0.585(6) calc PR A 1
H61C H 0.1994 -0.1552 0.1381 0.077 Uiso 0.585(6) calc PR A 1
C62 C 0.0720(8) -0.1848(5) 0.3075(5) 0.040(2) Uani 0.585(6) d P A 1
H62A H 0.0084 -0.1516 0.3388 0.061 Uiso 0.585(6) calc PR A 1
H62B H 0.1607 -0.1748 0.3462 0.061 Uiso 0.585(6) calc PR A 1
H62C H 0.0303 -0.2574 0.2838 0.061 Uiso 0.585(6) calc PR A 1
C63 C -0.0509(7) -0.1599(5) 0.1748(5) 0.040(2) Uani 0.585(6) d P A 1
H63A H -0.1151 -0.1291 0.2072 0.059 Uiso 0.585(6) calc PR A 1
H63B H -0.0889 -0.2331 0.1516 0.059 Uiso 0.585(6) calc PR A 1
H63C H -0.0394 -0.1303 0.1282 0.059 Uiso 0.585(6) calc PR A 1
C64 C 0.1077(11) -0.1660(7) 0.1418(6) 0.029(2) Uani 0.415(6) d P A 2
H64A H 0.2016 -0.1357 0.1362 0.043 Uiso 0.415(6) calc PR A 2
H64B H 0.0389 -0.1396 0.1108 0.043 Uiso 0.415(6) calc PR A 2
H64C H 0.0891 -0.2398 0.1181 0.043 Uiso 0.415(6) calc PR A 2
C66 C 0.2096(10) -0.1948(7) 0.2784(6) 0.034(3) Uani 0.415(6) d P A 2
H66A H 0.3034 -0.1677 0.2705 0.051 Uiso 0.415(6) calc PR A 2
H66B H 0.1829 -0.2679 0.2505 0.051 Uiso 0.415(6) calc PR A 2
H66C H 0.2093 -0.1818 0.3391 0.051 Uiso 0.415(6) calc PR A 2
C65 C -0.0378(9) -0.1833(7) 0.2498(7) 0.034(3) Uani 0.415(6) d P A 2
H65A H -0.0616 -0.2564 0.2216 0.05 Uiso 0.415(6) calc PR A 2
H65B H -0.1084 -0.152 0.2262 0.05 Uiso 0.415(6) calc PR A 2
H65C H -0.035 -0.1713 0.3108 0.05 Uiso 0.415(6) calc PR A 2
C101 C -0.4908(4) -0.0202(3) 0.4548(3) 0.0395(10) Uani 1 d . . .
H10C H -0.4788 0.0362 0.429 0.047 Uiso 1 calc R . .
H10D H -0.5768 -0.0705 0.4219 0.047 Uiso 1 calc R . .
C102 C -0.3661(4) -0.0700(3) 0.4473(3) 0.0391(10) Uani 1 d . . .
H10E H -0.279 -0.0181 0.475 0.047 Uiso 1 calc R . .
H10F H -0.373 -0.122 0.478 0.047 Uiso 1 calc R . .
C103 C -0.3577(5) -0.1188(3) 0.3569(3) 0.0466(12) Uani 1 d . . .
H10G H -0.2767 -0.1495 0.356 0.07 Uiso 1 calc R . .
H10H H -0.3482 -0.0674 0.3265 0.07 Uiso 1 calc R . .
H10I H -0.4429 -0.1712 0.3294 0.07 Uiso 1 calc R . .
C111 C -0.2155(7) 0.0775(4) 0.1133(5) 0.108(3) Uani 1 d . . .
H11A H -0.3161 0.0575 0.1108 0.161 Uiso 1 calc R . .
H11B H -0.1913 0.1478 0.1118 0.161 Uiso 1 calc R . .
H11C H -0.1646 0.0716 0.1661 0.161 Uiso 1 calc R . .
C112 C -0.1751(6) 0.0072(4) 0.0360(4) 0.086(2) Uani 1 d . . .
H11D H -0.2005 -0.0638 0.0377 0.103 Uiso 1 calc R . .
H11E H -0.2294 0.0116 -0.0171 0.103 Uiso 1 calc R . .
C113 C -0.0243(5) 0.0337(4) 0.0347(3) 0.0591(14) Uani 1 d . . .
H11F H 0.029 0.0337 0.0897 0.071 Uiso 1 calc R . .
H11G H -0.0011 0.1036 0.0302 0.071 Uiso 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'
O O 0.0106 0.006 '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
O2 Y1 O4 107.97(9) . .
O2 Y1 O3 91.80(8) . .
O4 Y1 O3 105.58(8) . .
O2 Y1 O3 151.33(8) . 2_666
O4 Y1 O3 99.22(8) . 2_666
O3 Y1 O3 71.85(8) . 2_666
O2 Y1 N11 75.91(8) . .
O4 Y1 N11 143.85(8) . .
O3 Y1 N11 110.25(8) . .
O3 Y1 N11 87.61(8) 2_666 .
O2 Y1 N8 85.87(9) . .
O4 Y1 N8 74.53(8) . .
O3 Y1 N8 177.56(9) . .
O3 Y1 N8 110.56(8) 2_666 .
N11 Y1 N8 69.88(8) . .
O2 Y1 Y1 124.29(6) . 2_666
O4 Y1 Y1 105.34(6) . 2_666
O3 Y1 Y1 36.11(5) . 2_666
O3 Y1 Y1 35.75(5) 2_666 2_666
N11 Y1 Y1 100.78(6) . 2_666
N8 Y1 Y1 146.31(7) . 2_666
C7 O2 Y1 145.91(19) . .
C12 O3 Y1 133.77(18) . .
C12 O3 Y1 116.45(17) . 2_666
Y1 O3 Y1 108.15(8) . 2_666
C20 O4 Y1 144.46(19) . .
C19 C5 C9 121.9(3) . .
C19 C5 H5 119.1 . .
C9 C5 H5 119.1 . .
C25 C6 C7 117.1(3) . .
C25 C6 C18 117.0(3) . .
C7 C6 C18 125.9(3) . .
O2 C7 C6 123.4(3) . .
O2 C7 C19 117.6(3) . .
C6 C7 C19 119.1(3) . .
C21 N8 C10 109.1(3) . .
C21 N8 C34 108.9(3) . .
C10 N8 C34 109.6(3) . .
C21 N8 Y1 109.22(19) . .
C10 N8 Y1 108.43(18) . .
C34 N8 Y1 111.59(19) . .
C5 C9 C25 116.1(3) . .
C5 C9 C14 119.9(3) . .
C25 C9 C14 124.0(3) . .
N8 C10 C22 110.4(2) . .
N8 C10 H10A 109.6 . .
C22 C10 H10A 109.6 . .
N8 C10 H10B 109.6 . .
C22 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C22 N11 C24 109.6(2) . .
C22 N11 C13 111.8(2) . .
C24 N11 C13 107.0(2) . .
C22 N11 Y1 110.26(18) . .
C24 N11 Y1 113.53(18) . .
C13 N11 Y1 104.59(16) . .
O3 C12 C27 111.5(3) . .
O3 C12 C23 110.8(2) . .
C27 C12 C23 110.9(3) . .
O3 C12 H12 107.8 . .
C27 C12 H12 107.8 . .
C23 C12 H12 107.8 . .
N11 C13 C19 117.7(3) . .
N11 C13 H13A 107.9 . .
C19 C13 H13A 107.9 . .
N11 C13 H13B 107.9 . .
C19 C13 H13B 107.9 . .
H13A C13 H13B 107.2 . .
C9 C14 C26 109.8(3) . .
C9 C14 C38 109.7(3) . .
C26 C14 C38 109.0(3) . .
C9 C14 C42 112.8(3) . .
C26 C14 C42 108.0(3) . .
C38 C14 C42 107.5(3) . .
C33 C15 C31 110.6(3) . .
C33 C15 C30 108.2(3) . .
C31 C15 C30 110.7(3) . .
C33 C15 C41 108.5(3) . .
C31 C15 C41 106.5(3) . .
C30 C15 C41 112.3(3) . .
C36 C16 C17 115.8(3) . .
C36 C16 C32 122.7(3) . .
C17 C16 C32 121.4(3) . .
C30 C17 C16 124.5(3) . .
C30 C17 H17 117.8 . .
C16 C17 H17 117.8 . .
C35 C18 C28 106.5(3) . .
C35 C18 C40 109.6(3) . .
C28 C18 C40 106.2(3) . .
C35 C18 C6 109.3(2) . .
C28 C18 C6 116.6(3) . .
C40 C18 C6 108.6(3) . .
C5 C19 C7 120.8(3) . .
C5 C19 C13 117.8(3) . .
C7 C19 C13 121.3(3) . .
O4 C20 C30 122.5(3) . .
O4 C20 C29 118.9(3) . .
C30 C20 C29 118.6(3) . .
N8 C21 C29 113.5(3) . .
N8 C21 H21A 108.9 . .
C29 C21 H21A 108.9 . .
N8 C21 H21B 108.9 . .
C29 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
N11 C22 C10 110.8(2) . .
N11 C22 H22A 109.5 . .
C10 C22 H22A 109.5 . .
N11 C22 H22B 109.5 . .
C10 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C12 C23 H23A 109.5 . .
C12 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C12 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N11 C24 H24A 109.5 . .
N11 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N11 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C9 C25 C6 124.9(3) . .
C9 C25 H25 117.5 . .
C6 C25 H25 117.5 . .
C14 C26 H26A 109.5 . .
C14 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C14 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C12 C27 H27A 109.5 . .
C12 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C12 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C18 C28 H28A 109.5 . .
C18 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C18 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C36 C29 C20 120.6(3) . .
C36 C29 C21 119.4(3) . .
C20 C29 C21 120.0(3) . .
C17 C30 C20 117.9(3) . .
C17 C30 C15 120.7(3) . .
C20 C30 C15 121.2(3) . .
C15 C31 H31A 109.5 . .
C15 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C15 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C65 C32 C61 130.0(5) . .
C65 C32 C62 54.3(5) . .
C61 C32 C62 113.4(5) . .
C65 C32 C16 116.8(4) . .
C61 C32 C16 113.1(4) . .
C62 C32 C16 107.5(4) . .
C65 C32 C64 112.8(6) . .
C61 C32 C64 43.9(5) . .
C62 C32 C64 143.3(5) . .
C16 C32 C64 108.6(4) . .
C65 C32 C63 52.7(5) . .
C61 C32 C63 107.1(5) . .
C62 C32 C63 106.7(4) . .
C16 C32 C63 108.8(4) . .
C64 C32 C63 67.6(5) . .
C65 C32 C66 106.2(6) . .
C61 C32 C66 60.9(5) . .
C62 C32 C66 57.8(5) . .
C16 C32 C66 107.4(4) . .
C64 C32 C66 104.2(6) . .
C63 C32 C66 143.7(5) . .
C15 C33 H33A 109.5 . .
C15 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C15 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N8 C34 H34A 109.5 . .
N8 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N8 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 H35A 109.5 . .
C18 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C18 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C29 C36 C16 122.5(3) . .
C29 C36 H36 118.7 . .
C16 C36 H36 118.7 . .
C14 C38 H38A 109.5 . .
C14 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C14 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C18 C40 H40A 109.5 . .
C18 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C18 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C15 C41 H41A 109.5 . .
C15 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C15 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C14 C42 H42A 109.5 . .
C14 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C14 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C32 C61 H61A 109.5 . .
C32 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C32 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C32 C62 H62A 109.5 . .
C32 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C32 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C32 C63 H63A 109.5 . .
C32 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C32 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C32 C64 H64A 109.5 . .
C32 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C32 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C32 C66 H66A 109.5 . .
C32 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C32 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C32 C65 H65A 109.5 . .
C32 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C32 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C101 C101 C102 113.8(5) 2_456 .
C101 C101 H10C 108.8 2_456 .
C102 C101 H10C 108.8 . .
C101 C101 H10D 108.8 2_456 .
C102 C101 H10D 108.8 . .
H10C C101 H10D 107.7 . .
C103 C102 C101 113.0(4) . .
C103 C102 H10E 109 . .
C101 C102 H10E 109 . .
C103 C102 H10F 109 . .
C101 C102 H10F 109 . .
H10E C102 H10F 107.8 . .
C102 C103 H10G 109.5 . .
C102 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C102 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
C112 C111 H11A 109.5 . .
C112 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C112 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C113 C112 C111 112.7(5) . .
C113 C112 H11D 109 . .
C111 C112 H11D 109 . .
C113 C112 H11E 109 . .
C111 C112 H11E 109 . .
H11D C112 H11E 107.8 . .
C112 C113 C113 116.0(6) . 2
C112 C113 H11F 108.3 . .
C113 C113 H11F 108.3 2 .
C112 C113 H11G 108.3 . .
C113 C113 H11G 108.3 2 .
H11F C113 H11G 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.124(2) .
Y1 O4 2.129(2) .
Y1 O3 2.2660(19) .
Y1 O3 2.286(2) 2_666
Y1 N11 2.555(2) .
Y1 N8 2.607(3) .
Y1 Y1 3.6859(7) 2_666
O2 C7 1.334(4) .
O3 C12 1.436(3) .
O3 Y1 2.286(2) 2_666
O4 C20 1.342(4) .
C5 C19 1.389(4) .
C5 C9 1.392(5) .
C5 H5 0.95 .
C6 C25 1.406(4) .
C6 C7 1.411(4) .
C6 C18 1.552(4) .
C7 C19 1.414(4) .
N8 C21 1.475(4) .
N8 C10 1.479(4) .
N8 C34 1.495(4) .
C9 C25 1.392(4) .
C9 C14 1.528(4) .
C10 C22 1.521(4) .
C10 H10A 0.99 .
C10 H10B 0.99 .
N11 C22 1.476(4) .
N11 C24 1.483(4) .
N11 C13 1.502(4) .
C12 C27 1.516(4) .
C12 C23 1.518(4) .
C12 H12 1 .
C13 C19 1.508(4) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 C26 1.536(5) .
C14 C38 1.537(4) .
C14 C42 1.537(5) .
C15 C33 1.524(5) .
C15 C31 1.535(5) .
C15 C30 1.535(4) .
C15 C41 1.538(5) .
C16 C36 1.386(5) .
C16 C17 1.403(4) .
C16 C32 1.532(5) .
C17 C30 1.394(5) .
C17 H17 0.95 .
C18 C35 1.528(4) .
C18 C28 1.532(5) .
C18 C40 1.542(4) .
C20 C30 1.412(4) .
C20 C29 1.417(4) .
C21 C29 1.531(5) .
C21 H21A 0.99 .
C21 H21B 0.99 .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25 0.95 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 C36 1.384(5) .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
C32 C65 1.451(9) .
C32 C61 1.470(7) .
C32 C62 1.516(8) .
C32 C64 1.538(9) .
C32 C63 1.605(8) .
C32 C66 1.647(10) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 H34A 0.98 .
C34 H34B 0.98 .
C34 H34C 0.98 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 H36 0.95 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C41 H41A 0.98 .
C41 H41B 0.98 .
C41 H41C 0.98 .
C42 H42A 0.98 .
C42 H42B 0.98 .
C42 H42C 0.98 .
C61 H61A 0.98 .
C61 H61B 0.98 .
C61 H61C 0.98 .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
C63 H63A 0.98 .
C63 H63B 0.98 .
C63 H63C 0.98 .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
C65 H65A 0.98 .
C65 H65B 0.98 .
C65 H65C 0.98 .
C101 C101 1.514(8) 2_456
C101 C102 1.533(6) .
C101 H10C 0.99 .
C101 H10D 0.99 .
C102 C103 1.502(6) .
C102 H10E 0.99 .
C102 H10F 0.99 .
C103 H10G 0.98 .
C103 H10H 0.98 .
C103 H10I 0.98 .
C111 C112 1.557(7) .
C111 H11A 0.98 .
C111 H11B 0.98 .
C111 H11C 0.98 .
C112 C113 1.482(7) .
C112 H11D 0.99 .
C112 H11E 0.99 .
C113 C113 1.488(8) 2
C113 H11F 0.99 .
C113 H11G 0.99 .
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
O4 Y1 O2 C7 -155.7(3) . .
O3 Y1 O2 C7 97.2(3) . .
O3 Y1 O2 C7 43.5(4) 2_666 .
N11 Y1 O2 C7 -13.2(3) . .
N8 Y1 O2 C7 -83.5(3) . .
Y1 Y1 O2 C7 80.4(3) 2_666 .
O2 Y1 O3 C12 8.4(2) . .
O4 Y1 O3 C12 -100.8(2) . .
O3 Y1 O3 C12 164.4(3) 2_666 .
N11 Y1 O3 C12 84.0(2) . .
Y1 Y1 O3 C12 164.4(3) 2_666 .
O2 Y1 O3 Y1 -155.99(9) . 2_666
O4 Y1 O3 Y1 94.79(10) . 2_666
O3 Y1 O3 Y1 0 2_666 2_666
N11 Y1 O3 Y1 -80.35(10) . 2_666
O2 Y1 O4 C20 69.1(4) . .
O3 Y1 O4 C20 166.3(4) . .
O3 Y1 O4 C20 -120.1(4) 2_666 .
N11 Y1 O4 C20 -21.4(4) . .
N8 Y1 O4 C20 -11.2(4) . .
Y1 Y1 O4 C20 -156.2(4) 2_666 .
Y1 O2 C7 C6 172.3(2) . .
Y1 O2 C7 C19 -8.0(5) . .
C25 C6 C7 O2 177.0(3) . .
C18 C6 C7 O2 -2.6(5) . .
C25 C6 C7 C19 -2.7(4) . .
C18 C6 C7 C19 177.7(3) . .
O2 Y1 N8 C21 -148.1(2) . .
O4 Y1 N8 C21 -38.2(2) . .
O3 Y1 N8 C21 56.0(2) 2_666 .
N11 Y1 N8 C21 135.4(2) . .
Y1 Y1 N8 C21 56.4(2) 2_666 .
O2 Y1 N8 C10 93.1(2) . .
O4 Y1 N8 C10 -157.0(2) . .
O3 Y1 N8 C10 -62.8(2) 2_666 .
N11 Y1 N8 C10 16.6(2) . .
Y1 Y1 N8 C10 -62.4(3) 2_666 .
O2 Y1 N8 C34 -27.7(2) . .
O4 Y1 N8 C34 82.3(2) . .
O3 Y1 N8 C34 176.5(2) 2_666 .
N11 Y1 N8 C34 -104.2(2) . .
Y1 Y1 N8 C34 176.83(16) 2_666 .
C19 C5 C9 C25 -2.5(4) . .
C19 C5 C9 C14 178.6(3) . .
C21 N8 C10 C22 -165.4(3) . .
C34 N8 C10 C22 75.5(3) . .
Y1 N8 C10 C22 -46.5(3) . .
O2 Y1 N11 C22 -75.7(2) . .
O4 Y1 N11 C22 25.6(3) . .
O3 Y1 N11 C22 -162.37(18) . .
O3 Y1 N11 C22 128.0(2) 2_666 .
N8 Y1 N11 C22 15.04(19) . .
Y1 Y1 N11 C22 161.37(18) 2_666 .
O2 Y1 N11 C24 160.9(2) . .
O4 Y1 N11 C24 -97.8(2) . .
O3 Y1 N11 C24 74.3(2) . .
O3 Y1 N11 C24 4.61(19) 2_666 .
N8 Y1 N11 C24 -108.3(2) . .
Y1 Y1 N11 C24 38.0(2) 2_666 .
O2 Y1 N11 C13 44.65(17) . .
O4 Y1 N11 C13 145.92(18) . .
O3 Y1 N11 C13 -42.02(19) . .
O3 Y1 N11 C13 -111.68(18) 2_666 .
N8 Y1 N11 C13 135.39(19) . .
Y1 Y1 N11 C13 -78.28(17) 2_666 .
Y1 O3 C12 C27 49.1(3) . .
Y1 O3 C12 C27 -147.5(2) 2_666 .
Y1 O3 C12 C23 -74.9(3) . .
Y1 O3 C12 C23 88.5(3) 2_666 .
C22 N11 C13 C19 46.3(3) . .
C24 N11 C13 C19 166.2(2) . .
Y1 N11 C13 C19 -73.0(3) . .
C5 C9 C14 C26 -60.0(4) . .
C25 C9 C14 C26 121.2(3) . .
C5 C9 C14 C38 59.7(4) . .
C25 C9 C14 C38 -119.1(3) . .
C5 C9 C14 C42 179.5(3) . .
C25 C9 C14 C42 0.7(4) . .
C36 C16 C17 C30 -0.8(6) . .
C32 C16 C17 C30 176.6(4) . .
C25 C6 C18 C35 52.8(4) . .
C7 C6 C18 C35 -127.5(3) . .
C25 C6 C18 C28 173.5(3) . .
C7 C6 C18 C28 -6.8(4) . .
C25 C6 C18 C40 -66.7(3) . .
C7 C6 C18 C40 113.0(3) . .
C9 C5 C19 C7 1.6(5) . .
C9 C5 C19 C13 -174.9(3) . .
O2 C7 C19 C5 -178.6(3) . .
C6 C7 C19 C5 1.1(4) . .
O2 C7 C19 C13 -2.2(4) . .
C6 C7 C19 C13 177.5(3) . .
N11 C13 C19 C5 -131.7(3) . .
N11 C13 C19 C7 51.7(4) . .
Y1 O4 C20 C30 -148.4(3) . .
Y1 O4 C20 C29 32.1(6) . .
C10 N8 C21 C29 -169.4(3) . .
C34 N8 C21 C29 -49.8(3) . .
Y1 N8 C21 C29 72.3(3) . .
C24 N11 C22 C10 80.0(3) . .
C13 N11 C22 C10 -161.5(2) . .
Y1 N11 C22 C10 -45.6(3) . .
N8 C10 C22 N11 64.5(3) . .
C5 C9 C25 C6 0.7(5) . .
C14 C9 C25 C6 179.6(3) . .
C7 C6 C25 C9 1.8(5) . .
C18 C6 C25 C9 -178.5(3) . .
O4 C20 C29 C36 179.0(3) . .
C30 C20 C29 C36 -0.5(5) . .
O4 C20 C29 C21 0.5(5) . .
C30 C20 C29 C21 -179.0(3) . .
N8 C21 C29 C36 126.0(4) . .
N8 C21 C29 C20 -55.6(4) . .
C16 C17 C30 C20 -0.1(6) . .
C16 C17 C30 C15 -175.7(3) . .
O4 C20 C30 C17 -178.7(3) . .
C29 C20 C30 C17 0.7(5) . .
O4 C20 C30 C15 -3.1(5) . .
C29 C20 C30 C15 176.4(3) . .
C33 C15 C30 C17 111.1(4) . .
C31 C15 C30 C17 -127.5(4) . .
C41 C15 C30 C17 -8.6(5) . .
C33 C15 C30 C20 -64.4(4) . .
C31 C15 C30 C20 57.0(4) . .
C41 C15 C30 C20 175.9(4) . .
C36 C16 C32 C65 176.0(6) . .
C17 C16 C32 C65 -1.3(7) . .
C36 C16 C32 C61 -8.3(7) . .
C17 C16 C32 C61 174.5(6) . .
C36 C16 C32 C62 117.7(5) . .
C17 C16 C32 C62 -59.5(5) . .
C36 C16 C32 C64 -55.2(6) . .
C17 C16 C32 C64 127.6(5) . .
C36 C16 C32 C63 -127.1(4) . .
C17 C16 C32 C63 55.7(5) . .
C36 C16 C32 C66 56.9(6) . .
C17 C16 C32 C66 -120.3(5) . .
C20 C29 C36 C16 -0.4(6) . .
C21 C29 C36 C16 178.1(3) . .
C17 C16 C36 C29 1.0(6) . .
C32 C16 C36 C29 -176.3(4) . .
C101 C101 C102 C103 174.3(4) 2_456 .
C111 C112 C113 C113 176.7(6) . 2
