#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:44:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178961 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/90/4119047.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_4119047
loop_
_publ_author_name
'Clare Bakewell'
'Thi-Phuong-Anh Cao'
'Nicholas Long'
'Xavier F. Le Goff'
'Audrey Auffrant'
'Charlotte K. Williams'
_publ_contact_author_address
;Laboratoire DCPH
Ecole Polytechnique
Route de Saclay
F91128 Palaiseau
France
;
_publ_contact_author_email       c.k.williams@imperial.ac.uk
_publ_contact_author_name        'Charlotte K. Williams'
_publ_section_title
;
 Yttrium Phosphasalen Initiators for rac-Lactide Polymerization: Excellent
 Rates and High Iso-Selectivities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20577
_journal_page_last               20580
_journal_paper_doi               10.1021/ja310003v
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C114 H144 N6 O6 P4 Y2, 2(C6 H12)'
_chemical_formula_sum            'C126 H168 N6 O6 P4 Y2'
_chemical_formula_weight         2164.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.463(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.529(1)
_cell_length_b                   28.356(1)
_cell_length_c                   18.325(1)
_cell_measurement_reflns_used    12659
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     11794.1(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28082
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.8116
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       Block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
 A highly disordered C6H12 molecule was accounted for using the
 Platon SQUEEZE function.
;
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+50.8374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                8593
_reflns_number_total             11468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310003v_si_003_2.cif
_cod_data_source_block           pa679bis
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4119047
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.504280(14) 0.302687(12) 0.36053(2) 0.02351(9) Uani 1 1 d . . .
P1 P 0.51898(4) 0.36103(3) 0.54906(6) 0.0274(2) Uani 1 1 d . . .
P2 P 0.42969(4) 0.19070(3) 0.35410(6) 0.0279(2) Uani 1 1 d . . .
O1 O 0.58559(10) 0.34472(8) 0.46102(15) 0.0276(5) Uani 1 1 d . . .
O2 O 0.55067(10) 0.24034(8) 0.44685(15) 0.0261(5) Uani 1 1 d . . .
O3 O 0.5000 0.35212(11) 0.2500 0.0300(8) Uani 1 2 d SD . .
O4 O 0.5000 0.26395(13) 0.2500 0.0305(8) Uani 1 2 d S . .
H4O H 0.5000 0.237(2) 0.2500 0.037 Uiso 1 2 d S . .
N1 N 0.47736(12) 0.34103(11) 0.4517(2) 0.0305(7) Uani 1 1 d . . .
N2 N 0.40186(13) 0.33605(11) 0.2691(2) 0.0316(7) Uani 1 1 d . . .
H2N H 0.4046(17) 0.3608(14) 0.238(3) 0.038 Uiso 1 1 d . . .
N3 N 0.42461(12) 0.24382(10) 0.32169(19) 0.0292(7) Uani 1 1 d . . .
C1 C 0.41342(16) 0.33641(15) 0.4122(3) 0.0385(9) Uani 1 1 d . . .
H1A H 0.4030 0.3536 0.4485 0.046 Uiso 1 1 calc R . .
H1B H 0.4028 0.3028 0.4096 0.046 Uiso 1 1 calc R . .
C2 C 0.38077(16) 0.35701(14) 0.3200(3) 0.0372(9) Uani 1 1 d . . .
H2A H 0.3380 0.3509 0.2891 0.045 Uiso 1 1 calc R . .
H2B H 0.3868 0.3916 0.3238 0.045 Uiso 1 1 calc R . .
C3 C 0.36350(15) 0.30003(13) 0.2038(2) 0.0336(8) Uani 1 1 d . . .
H3A H 0.3779 0.2920 0.1666 0.040 Uiso 1 1 calc R . .
H3B H 0.3229 0.3125 0.1648 0.040 Uiso 1 1 calc R . .
C4 C 0.36316(15) 0.25661(13) 0.2505(2) 0.0335(8) Uani 1 1 d . . .
H4A H 0.3403 0.2626 0.2761 0.040 Uiso 1 1 calc R . .
H4B H 0.3442 0.2303 0.2078 0.040 Uiso 1 1 calc R . .
C5 C 0.58503(15) 0.38824(12) 0.5718(2) 0.0280(8) Uani 1 1 d . . .
C6 C 0.61081(15) 0.37517(12) 0.5263(2) 0.0255(7) Uani 1 1 d . . .
C7 C 0.66648(14) 0.39750(12) 0.5564(2) 0.0261(7) Uani 1 1 d . . .
C8 C 0.68957(15) 0.42999(13) 0.6245(2) 0.0305(8) Uani 1 1 d . . .
H8 H 0.7259 0.4445 0.6427 0.037 Uiso 1 1 calc R . .
C9 C 0.66372(16) 0.44322(13) 0.6688(2) 0.0335(8) Uani 1 1 d . A .
C10 C 0.61121(16) 0.42161(13) 0.6410(2) 0.0307(8) Uani 1 1 d . . .
H10 H 0.5920 0.4294 0.6691 0.037 Uiso 1 1 calc R . .
C11 C 0.69988(15) 0.38541(13) 0.5143(2) 0.0302(8) Uani 1 1 d . . .
C12 C 0.66087(17) 0.39896(13) 0.4161(2) 0.0341(8) Uani 1 1 d . . .
H12A H 0.6236 0.3816 0.3872 0.051 Uiso 1 1 calc R . .
H12B H 0.6811 0.3910 0.3878 0.051 Uiso 1 1 calc R . .
H12C H 0.6529 0.4329 0.4107 0.051 Uiso 1 1 calc R . .
C13 C 0.71430(16) 0.33255(13) 0.5258(2) 0.0321(8) Uani 1 1 d . . .
H13A H 0.6777 0.3143 0.4986 0.048 Uiso 1 1 calc R . .
H13B H 0.7400 0.3250 0.5890 0.048 Uiso 1 1 calc R . .
H13C H 0.7344 0.3245 0.4972 0.048 Uiso 1 1 calc R . .
C14 C 0.75791(16) 0.41259(15) 0.5557(3) 0.0408(10) Uani 1 1 d . . .
H14A H 0.7775 0.4032 0.5270 0.061 Uiso 1 1 calc R . .
H14B H 0.7836 0.4054 0.6191 0.061 Uiso 1 1 calc R . .
H14C H 0.7497 0.4465 0.5476 0.061 Uiso 1 1 calc R . .
C15 C 0.69278(17) 0.48051(15) 0.7425(3) 0.0473(11) Uani 1 1 d D . .
C16A C 0.7555(3) 0.4664(3) 0.8170(5) 0.068(3) Uani 0.652(5) 1 d PD A 1
H16A H 0.7751 0.4930 0.8575 0.103 Uiso 0.652(5) 1 calc PR A 1
H16B H 0.7775 0.4575 0.7917 0.103 Uiso 0.652(5) 1 calc PR A 1
H16C H 0.7542 0.4395 0.8494 0.103 Uiso 0.652(5) 1 calc PR A 1
C17A C 0.7002(4) 0.5265(2) 0.7034(5) 0.0628(19) Uani 0.652(5) 1 d PD A 1
H17A H 0.6614 0.5378 0.6547 0.094 Uiso 0.652(5) 1 calc PR A 1
H17B H 0.7246 0.5200 0.6812 0.094 Uiso 0.652(5) 1 calc PR A 1
H17C H 0.7192 0.5507 0.7496 0.094 Uiso 0.652(5) 1 calc PR A 1
C18A C 0.6533(4) 0.4967(3) 0.7720(7) 0.084(3) Uani 0.652(5) 1 d PD A 1
H18A H 0.6705 0.5246 0.8097 0.126 Uiso 0.652(5) 1 calc PR A 1
H18B H 0.6500 0.4713 0.8053 0.126 Uiso 0.652(5) 1 calc PR A 1
H18C H 0.6140 0.5044 0.7199 0.126 Uiso 0.652(5) 1 calc PR A 1
C16B C 0.7592(3) 0.4854(7) 0.7854(11) 0.068(3) Uani 0.348(5) 1 d PD A 2
H16D H 0.7658 0.4998 0.7431 0.103 Uiso 0.348(5) 1 calc PR A 2
H16E H 0.7776 0.4542 0.8025 0.103 Uiso 0.348(5) 1 calc PR A 2
H16F H 0.7766 0.5054 0.8381 0.103 Uiso 0.348(5) 1 calc PR A 2
C17B C 0.6549(6) 0.5250(3) 0.7129(9) 0.0628(19) Uani 0.348(5) 1 d PD A 2
H17D H 0.6755 0.5495 0.7583 0.094 Uiso 0.348(5) 1 calc PR A 2
H17E H 0.6172 0.5178 0.7045 0.094 Uiso 0.348(5) 1 calc PR A 2
H17F H 0.6478 0.5363 0.6571 0.094 Uiso 0.348(5) 1 calc PR A 2
C18B C 0.6896(8) 0.4608(5) 0.8187(8) 0.084(3) Uani 0.348(5) 1 d PD A 2
H18D H 0.7048 0.4844 0.8658 0.126 Uiso 0.348(5) 1 calc PR A 2
H18E H 0.7134 0.4320 0.8423 0.126 Uiso 0.348(5) 1 calc PR A 2
H18F H 0.6486 0.4534 0.7960 0.126 Uiso 0.348(5) 1 calc PR A 2
C19 C 0.48146(15) 0.40571(13) 0.5712(2) 0.0294(8) Uani 1 1 d . . .
C20 C 0.46624(16) 0.44783(13) 0.5242(3) 0.0350(9) Uani 1 1 d . . .
H20 H 0.4771 0.4529 0.4839 0.042 Uiso 1 1 calc R . .
C21 C 0.43546(17) 0.48238(14) 0.5354(3) 0.0408(9) Uani 1 1 d . . .
H21 H 0.4251 0.5110 0.5030 0.049 Uiso 1 1 calc R . .
C22 C 0.4199(2) 0.47488(17) 0.5941(3) 0.0593(13) Uani 1 1 d . . .
H22 H 0.3995 0.4987 0.6030 0.071 Uiso 1 1 calc R . .
C23 C 0.4340(3) 0.43300(19) 0.6400(4) 0.0731(17) Uani 1 1 d . . .
H23 H 0.4225 0.4278 0.6794 0.088 Uiso 1 1 calc R . .
C24 C 0.4647(2) 0.39850(15) 0.6288(3) 0.0500(12) Uani 1 1 d . . .
H24 H 0.4743 0.3697 0.6608 0.060 Uiso 1 1 calc R . .
C25 C 0.54129(16) 0.31661(13) 0.6341(2) 0.0321(8) Uani 1 1 d . . .
C26 C 0.58072(19) 0.32515(15) 0.7247(3) 0.0425(10) Uani 1 1 d . . .
H26 H 0.5978 0.3555 0.7447 0.051 Uiso 1 1 calc R . .
C27 C 0.5949(2) 0.28974(16) 0.7851(3) 0.0496(11) Uani 1 1 d . . .
H27 H 0.6212 0.2960 0.8466 0.059 Uiso 1 1 calc R . .
C28 C 0.5711(2) 0.24538(16) 0.7569(3) 0.0517(12) Uani 1 1 d . . .
H28 H 0.5808 0.2212 0.7991 0.062 Uiso 1 1 calc R . .
C29 C 0.53314(19) 0.23583(16) 0.6677(3) 0.0465(10) Uani 1 1 d . . .
H29 H 0.5175 0.2050 0.6482 0.056 Uiso 1 1 calc R . .
C30 C 0.51809(17) 0.27156(13) 0.6068(3) 0.0360(9) Uani 1 1 d . . .
H30 H 0.4915 0.2651 0.5454 0.043 Uiso 1 1 calc R . .
C31 C 0.49726(15) 0.17783(13) 0.4570(2) 0.0288(8) Uani 1 1 d . . .
C32 C 0.54967(15) 0.20294(12) 0.4873(2) 0.0269(7) Uani 1 1 d . . .
C33 C 0.60254(15) 0.18537(12) 0.5666(2) 0.0292(8) Uani 1 1 d . . .
C34 C 0.59875(16) 0.14532(14) 0.6064(2) 0.0360(9) Uani 1 1 d . . .
H34 H 0.6340 0.1341 0.6582 0.043 Uiso 1 1 calc R . .
C35 C 0.54644(18) 0.12002(14) 0.5755(3) 0.0389(9) Uani 1 1 d . . .
C36 C 0.49621(17) 0.13731(13) 0.5006(2) 0.0349(9) Uani 1 1 d . . .
H36 H 0.4598 0.1215 0.4776 0.042 Uiso 1 1 calc R . .
C37 C 0.66185(15) 0.21034(13) 0.6063(2) 0.0333(8) Uani 1 1 d . . .
C38 C 0.67787(17) 0.21078(14) 0.5382(3) 0.0384(9) Uani 1 1 d . . .
H38A H 0.6814 0.1783 0.5235 0.058 Uiso 1 1 calc R . .
H38B H 0.7155 0.2272 0.5634 0.058 Uiso 1 1 calc R . .
H38C H 0.6469 0.2271 0.4845 0.058 Uiso 1 1 calc R . .
C39 C 0.71190(18) 0.18534(17) 0.6897(3) 0.0537(12) Uani 1 1 d . . .
H39A H 0.7034 0.1853 0.7349 0.081 Uiso 1 1 calc R . .
H39B H 0.7490 0.2020 0.7124 0.081 Uiso 1 1 calc R . .
H39C H 0.7152 0.1528 0.6752 0.081 Uiso 1 1 calc R . .
C40 C 0.65812(16) 0.26125(13) 0.6325(2) 0.0349(9) Uani 1 1 d . . .
H40A H 0.6270 0.2784 0.5801 0.052 Uiso 1 1 calc R . .
H40B H 0.6959 0.2772 0.6570 0.052 Uiso 1 1 calc R . .
H40C H 0.6491 0.2605 0.6771 0.052 Uiso 1 1 calc R . .
C41 C 0.54693(19) 0.07605(15) 0.6246(3) 0.0481(11) Uani 1 1 d . . .
C42 C 0.5583(3) 0.0913(2) 0.7124(4) 0.0846(19) Uani 1 1 d . . .
H42A H 0.5961 0.1079 0.7473 0.127 Uiso 1 1 calc R . .
H42B H 0.5594 0.0634 0.7450 0.127 Uiso 1 1 calc R . .
H42C H 0.5266 0.1124 0.7016 0.127 Uiso 1 1 calc R . .
C43 C 0.5955(3) 0.04323(17) 0.6414(4) 0.0813(18) Uani 1 1 d . . .
H43A H 0.6337 0.0586 0.6809 0.122 Uiso 1 1 calc R . .
H43B H 0.5902 0.0356 0.5852 0.122 Uiso 1 1 calc R . .
H43C H 0.5940 0.0142 0.6691 0.122 Uiso 1 1 calc R . .
C44 C 0.4880(3) 0.0506(2) 0.5728(4) 0.098(2) Uani 1 1 d . . .
H44A H 0.4900 0.0225 0.6055 0.147 Uiso 1 1 calc R . .
H44B H 0.4789 0.0413 0.5148 0.147 Uiso 1 1 calc R . .
H44C H 0.4571 0.0717 0.5647 0.147 Uiso 1 1 calc R . .
C45 C 0.42137(15) 0.14681(13) 0.2749(2) 0.0315(8) Uani 1 1 d . . .
C46 C 0.42117(18) 0.09841(14) 0.2884(3) 0.0416(10) Uani 1 1 d . . .
H46 H 0.4217 0.0872 0.3378 0.050 Uiso 1 1 calc R . .
C47 C 0.4202(2) 0.06656(15) 0.2300(3) 0.0500(11) Uani 1 1 d . . .
H47 H 0.4197 0.0337 0.2395 0.060 Uiso 1 1 calc R . .
C48 C 0.41989(18) 0.08210(15) 0.1585(3) 0.0440(10) Uani 1 1 d . . .
H48 H 0.4199 0.0601 0.1195 0.053 Uiso 1 1 calc R . .
C49 C 0.41959(17) 0.12981(15) 0.1441(3) 0.0416(10) Uani 1 1 d . . .
H49 H 0.4191 0.1407 0.0947 0.050 Uiso 1 1 calc R . .
C50 C 0.41999(16) 0.16188(14) 0.2014(2) 0.0361(9) Uani 1 1 d . . .
H50 H 0.4193 0.1947 0.1904 0.043 Uiso 1 1 calc R . .
C51 C 0.36989(16) 0.17867(13) 0.3671(3) 0.0335(8) Uani 1 1 d . . .
C52 C 0.37240(18) 0.20011(16) 0.4378(3) 0.0457(10) Uani 1 1 d . . .
H52 H 0.4079 0.2147 0.4837 0.055 Uiso 1 1 calc R . .
C53 C 0.3238(2) 0.20030(19) 0.4413(3) 0.0596(13) Uani 1 1 d . . .
H53 H 0.3261 0.2148 0.4899 0.072 Uiso 1 1 calc R . .
C54 C 0.2720(2) 0.17964(18) 0.3751(3) 0.0577(13) Uani 1 1 d . . .
H54 H 0.2386 0.1802 0.3778 0.069 Uiso 1 1 calc R . .
C55 C 0.26845(18) 0.15808(15) 0.3048(3) 0.0455(10) Uani 1 1 d . . .
H55 H 0.2327 0.1437 0.2592 0.055 Uiso 1 1 calc R . .
C56 C 0.31770(16) 0.15747(14) 0.3010(3) 0.0374(9) Uani 1 1 d . . .
H56 H 0.3154 0.1424 0.2529 0.045 Uiso 1 1 calc R . .
C57 C 0.4986(8) 0.40082(16) 0.2330(7) 0.032(3) Uani 0.50 1 d PD . .
H57A H 0.4665 0.4073 0.1706 0.039 Uiso 0.50 1 calc PR . .
H57B H 0.5363 0.4102 0.2420 0.039 Uiso 0.50 1 calc PR . .
C58 C 0.4892(4) 0.4296(2) 0.2928(5) 0.044(2) Uani 0.50 1 d PD . .
H58A H 0.4482 0.4264 0.2740 0.066 Uiso 0.50 1 calc PR . .
H58B H 0.4977 0.4628 0.2895 0.066 Uiso 0.50 1 calc PR . .
H58C H 0.5156 0.4183 0.3538 0.066 Uiso 0.50 1 calc PR . .
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'
P P 0.1023 0.0942 '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 88.21(9) . .
O2 Y1 O1 86.26(8) . .
O4 Y1 O1 120.81(6) . .
O2 Y1 O3 142.48(7) . .
O4 Y1 O3 64.81(10) . .
O1 Y1 O3 86.17(7) . .
O2 Y1 N1 98.16(9) . .
O4 Y1 N1 162.89(7) . .
O1 Y1 N1 75.65(9) . .
O3 Y1 N1 115.33(9) . .
O2 Y1 N2 138.43(9) . .
O4 Y1 N2 96.66(8) . .
O1 Y1 N2 124.25(9) . .
O3 Y1 N2 73.59(7) . .
N1 Y1 N2 68.09(10) . .
O2 Y1 N3 74.48(9) . .
O4 Y1 N3 80.11(9) . .
O1 Y1 N3 151.48(9) . .
O3 Y1 N3 121.84(7) . .
N1 Y1 N3 86.29(10) . .
N2 Y1 N3 65.89(10) . .
O2 Y1 Y1 114.10(6) . 2_655
O4 Y1 Y1 29.25(8) . 2_655
O1 Y1 Y1 107.04(6) . 2_655
O3 Y1 Y1 35.55(6) . 2_655
N1 Y1 Y1 147.69(7) . 2_655
N2 Y1 Y1 85.53(7) . 2_655
N3 Y1 Y1 100.05(7) . 2_655
N1 P1 C5 114.07(16) . .
N1 P1 C25 113.32(17) . .
C5 P1 C25 106.99(17) . .
N1 P1 C19 111.17(16) . .
C5 P1 C19 106.09(16) . .
C25 P1 C19 104.50(16) . .
N3 P2 C31 113.96(16) . .
N3 P2 C51 109.25(16) . .
C31 P2 C51 107.58(17) . .
N3 P2 C45 113.74(16) . .
C31 P2 C45 106.73(17) . .
C51 P2 C45 105.05(17) . .
C6 O1 Y1 148.8(2) . .
C32 O2 Y1 149.4(2) . .
C57 O3 C57 23.8(5) 2_655 .
C57 O3 Y1 113.7(2) 2_655 .
C57 O3 Y1 137.4(2) . .
C57 O3 Y1 137.4(2) 2_655 2_655
C57 O3 Y1 113.7(2) . 2_655
Y1 O3 Y1 108.89(12) . 2_655
Y1 O4 Y1 121.50(16) . 2_655
Y1 O4 H4O 119.25(8) . .
Y1 O4 H4O 119.25(8) 2_655 .
C1 N1 P1 118.9(2) . .
C1 N1 Y1 111.4(2) . .
P1 N1 Y1 128.81(15) . .
C3 N2 C2 115.8(3) . .
C3 N2 Y1 107.4(2) . .
C2 N2 Y1 115.1(2) . .
C3 N2 H2N 107(2) . .
C2 N2 H2N 106(2) . .
Y1 N2 H2N 104(2) . .
C4 N3 P2 112.0(2) . .
C4 N3 Y1 117.7(2) . .
P2 N3 Y1 129.93(15) . .
N1 C1 C2 107.5(3) . .
N1 C1 H1A 110.2 . .
C2 C1 H1A 110.2 . .
N1 C1 H1B 110.2 . .
C2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
N2 C2 C1 110.7(3) . .
N2 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N2 C3 C4 109.9(3) . .
N2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
N2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N3 C4 C3 109.3(3) . .
N3 C4 H4A 109.8 . .
C3 C4 H4A 109.8 . .
N3 C4 H4B 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C10 C5 C6 122.2(3) . .
C10 C5 P1 115.7(2) . .
C6 C5 P1 122.0(3) . .
O1 C6 C5 121.8(3) . .
O1 C6 C7 122.4(3) . .
C5 C6 C7 115.8(3) . .
C8 C7 C6 118.9(3) . .
C8 C7 C11 120.1(3) . .
C6 C7 C11 121.0(3) . .
C7 C8 C9 125.2(3) . .
C7 C8 H8 117.4 . .
C9 C8 H8 117.4 . .
C10 C9 C8 116.0(3) . .
C10 C9 C15 123.3(3) . .
C8 C9 C15 120.8(3) . .
C9 C10 C5 121.9(3) . .
C9 C10 H10 119.1 . .
C5 C10 H10 119.1 . .
C14 C11 C12 107.3(3) . .
C14 C11 C13 107.9(3) . .
C12 C11 C13 111.2(3) . .
C14 C11 C7 113.0(3) . .
C12 C11 C7 108.2(3) . .
C13 C11 C7 109.3(3) . .
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 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17B C15 C16A 137.1(7) . .
C17B C15 C18A 53.2(7) . .
C16A C15 C18A 115.6(6) . .
C17B C15 C16B 118.9(10) . .
C16A C15 C16B 31.8(6) . .
C18A C15 C16B 132.1(8) . .
C17B C15 C9 110.2(6) . .
C16A C15 C9 111.5(4) . .
C18A C15 C9 113.3(4) . .
C16B C15 C9 112.9(7) . .
C17B C15 C18B 104.1(9) . .
C16A C15 C18B 73.3(8) . .
C18A C15 C18B 51.6(7) . .
C16B C15 C18B 103.3(10) . .
C9 C15 C18B 106.0(6) . .
C17B C15 C17A 52.1(7) . .
C16A C15 C17A 104.7(5) . .
C18A C15 C17A 102.5(5) . .
C16B C15 C17A 74.4(8) . .
C9 C15 C17A 108.1(4) . .
C18B C15 C17A 143.7(7) . .
C15 C16A H16A 109.5 . .
C15 C16A H16B 109.5 . .
C15 C16A H16C 109.5 . .
C15 C17A H17A 109.5 . .
C15 C17A H17B 109.5 . .
C15 C17A H17C 109.5 . .
C15 C18A H18A 109.5 . .
C15 C18A H18B 109.5 . .
C15 C18A H18C 109.5 . .
C15 C16B H16D 109.5 . .
C15 C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15 C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C15 C17B H17D 109.5 . .
C15 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C15 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C15 C18B H18D 109.5 . .
C15 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C15 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C24 C19 C20 119.0(3) . .
C24 C19 P1 122.9(3) . .
C20 C19 P1 118.0(3) . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 119.5(4) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.2(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.3(4) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C30 C25 C26 118.5(4) . .
C30 C25 P1 117.7(3) . .
C26 C25 P1 123.8(3) . .
C27 C26 C25 120.3(4) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C28 C27 C26 120.5(4) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 120.2(4) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 119.5(4) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 121.0(4) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C36 C31 C32 122.2(3) . .
C36 C31 P2 115.0(3) . .
C32 C31 P2 122.3(3) . .
O2 C32 C31 122.2(3) . .
O2 C32 C33 121.3(3) . .
C31 C32 C33 116.5(3) . .
C34 C33 C32 118.6(3) . .
C34 C33 C37 120.4(3) . .
C32 C33 C37 121.0(3) . .
C33 C34 C35 124.8(3) . .
C33 C34 H34 117.6 . .
C35 C34 H34 117.6 . .
C36 C35 C34 116.2(3) . .
C36 C35 C41 123.1(4) . .
C34 C35 C41 120.7(3) . .
C35 C36 C31 121.7(3) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
C33 C37 C39 112.0(3) . .
C33 C37 C38 109.6(3) . .
C39 C37 C38 107.7(3) . .
C33 C37 C40 109.8(3) . .
C39 C37 C40 107.6(3) . .
C38 C37 C40 110.1(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C43 C41 C42 109.4(4) . .
C43 C41 C44 110.1(5) . .
C42 C41 C44 107.7(5) . .
C43 C41 C35 109.5(4) . .
C42 C41 C35 108.6(4) . .
C44 C41 C35 111.5(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 118.2(4) . .
C50 C45 P2 118.8(3) . .
C46 C45 P2 122.7(3) . .
C47 C46 C45 120.2(4) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C48 C47 C46 120.8(4) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C49 C48 C47 119.5(4) . .
C49 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C48 C49 C50 120.3(4) . .
C48 C49 H49 119.9 . .
C50 C49 H49 119.9 . .
C49 C50 C45 121.0(4) . .
C49 C50 H50 119.5 . .
C45 C50 H50 119.5 . .
C56 C51 C52 118.7(3) . .
C56 C51 P2 122.2(3) . .
C52 C51 P2 117.7(3) . .
C53 C52 C51 120.4(4) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C54 120.5(4) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C53 C54 C55 120.3(4) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C54 C55 C56 119.6(4) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C51 C56 C55 120.5(4) . .
C51 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
O3 C57 C58 111.4(4) . .
O3 C57 H57A 109.3 . .
C58 C57 H57A 109.3 . .
O3 C57 H57B 109.3 . .
C58 C57 H57B 109.3 . .
H57A C57 H57B 108.0 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.230(2) .
Y1 O4 2.2478(18) .
Y1 O1 2.271(2) .
Y1 O3 2.4107(18) .
Y1 N1 2.433(3) .
Y1 N2 2.511(3) .
Y1 N3 2.517(3) .
Y1 Y1 3.9225(7) 2_655
P1 N1 1.583(3) .
P1 C5 1.794(3) .
P1 C25 1.819(4) .
P1 C19 1.820(4) .
P2 N3 1.596(3) .
P2 C31 1.784(4) .
P2 C51 1.824(4) .
P2 C45 1.825(4) .
O1 C6 1.311(4) .
O2 C32 1.303(4) .
O3 C57 1.411(4) 2_655
O3 C57 1.411(4) .
O3 Y1 2.4107(18) 2_655
O4 Y1 2.2479(18) 2_655
O4 H4O 0.76(6) .
N1 C1 1.483(4) .
N2 C3 1.469(5) .
N2 C2 1.474(5) .
N2 H2N 0.93(4) .
N3 C4 1.482(4) .
C1 C2 1.512(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.502(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.409(5) .
C5 C6 1.417(5) .
C6 C7 1.448(5) .
C7 C8 1.382(5) .
C7 C11 1.537(5) .
C8 C9 1.400(5) .
C8 H8 0.9500 .
C9 C10 1.375(5) .
C9 C15 1.536(5) .
C10 H10 0.9500 .
C11 C14 1.533(5) .
C11 C12 1.533(5) .
C11 C13 1.534(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17B 1.527(5) .
C15 C16A 1.529(5) .
C15 C18A 1.533(4) .
C15 C16B 1.534(5) .
C15 C18B 1.551(5) .
C15 C17A 1.557(4) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19 C24 1.386(5) .
C19 C20 1.392(5) .
C20 C21 1.385(5) .
C20 H20 0.9500 .
C21 C22 1.381(6) .
C21 H21 0.9500 .
C22 C23 1.378(6) .
C22 H22 0.9500 .
C23 C24 1.382(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.389(5) .
C25 C26 1.398(5) .
C26 C27 1.377(6) .
C26 H26 0.9500 .
C27 C28 1.377(6) .
C27 H27 0.9500 .
C28 C29 1.380(6) .
C28 H28 0.9500 .
C29 C30 1.386(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.409(5) .
C31 C32 1.411(5) .
C32 C33 1.443(5) .
C33 C34 1.385(5) .
C33 C37 1.534(5) .
C34 C35 1.410(5) .
C34 H34 0.9500 .
C35 C36 1.374(5) .
C35 C41 1.533(5) .
C36 H36 0.9500 .
C37 C39 1.534(5) .
C37 C38 1.541(5) .
C37 C40 1.543(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.511(7) .
C41 C42 1.517(7) .
C41 C44 1.519(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.393(5) .
C45 C46 1.395(5) .
C46 C47 1.389(6) .
C46 H46 0.9500 .
C47 C48 1.379(6) .
C47 H47 0.9500 .
C48 C49 1.377(6) .
C48 H48 0.9500 .
C49 C50 1.384(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C56 1.387(5) .
C51 C52 1.398(5) .
C52 C53 1.375(6) .
C52 H52 0.9500 .
C53 C54 1.376(6) .
C53 H53 0.9500 .
C54 C55 1.378(6) .
C54 H54 0.9500 .
C55 C56 1.396(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.500(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
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 0.250 0.250 0.500 465 63 ' '
2 0.250 0.750 1.000 465 63 ' '
3 0.177 0.418 0.065 17 2 ' '
4 0.178 0.582 0.565 18 2 ' '
5 0.322 0.082 0.935 17 2 ' '
6 0.322 0.918 0.435 17 2 ' '
7 0.750 0.250 1.000 465 63 ' '
8 0.750 0.750 0.500 465 63 ' '
9 0.678 0.082 0.565 18 2 ' '
10 0.677 0.918 0.065 17 2 ' '
11 0.822 0.418 0.435 17 2 ' '
12 0.822 0.582 0.935 17 2 ' '
