#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325922.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_4325922
loop_
_publ_author_name
'Rachel H. Platel'
'Andrew J. P. White'
'Charlotte K. Williams'
_publ_section_title
;
 Bis(phosphinic)diamido Yttrium Amide, Alkoxide, and Aryloxide Complexes:
 An Evaluation of Lactide Ring-Opening Polymerization Initiator Efficiency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7718
_journal_page_last               7728
_journal_paper_doi               10.1021/ic200773x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C38 H86 N4 O6 P4 Y2'
_chemical_formula_sum            'C38 H86 N4 O6 P4 Y2'
_chemical_formula_weight         996.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                105.984(3)
_cell_angle_beta                 101.401(3)
_cell_angle_gamma                101.061(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8212(4)
_cell_length_b                   13.0664(4)
_cell_length_c                   20.2479(6)
_cell_measurement_reflns_used    16071
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.6070
_cell_measurement_theta_min      2.3524
_cell_volume                     2604.17(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37791
_diffrn_reflns_theta_full        71.00
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         2.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) 
(compiled Aug 27 2010,11:50:40) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0436
_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)+(0.0738P)²+0.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                8151
_reflns_number_total             9922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200773x_si_002_1.cif
_cod_data_source_block           3
_cod_database_code               4325922
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.06966(2) 0.11238(2) 0.460456(15) 0.04065(10) Uani 1 1 d D . .
O1 O 0.0373(2) -0.07653(17) 0.45695(11) 0.0419(5) Uani 1 1 d . . .
P2 P 0.11830(8) -0.11232(7) 0.40377(5) 0.04322(18) Uani 1 1 d . . .
N3 N 0.1666(2) -0.0030(2) 0.38595(14) 0.0437(6) Uani 1 1 d . . .
C4 C 0.2730(3) 0.0186(3) 0.35301(18) 0.0483(7) Uani 1 1 d . . .
H4A H 0.2504 -0.0373 0.3051 0.058 Uiso 1 1 calc R . .
H4B H 0.3528 0.0094 0.3819 0.058 Uiso 1 1 calc R . .
C5 C 0.3034(3) 0.1331(3) 0.34544(18) 0.0463(7) Uani 1 1 d . . .
C6 C 0.3564(4) 0.2230(3) 0.4186(2) 0.0565(9) Uani 1 1 d . . .
H6A H 0.4360 0.2097 0.4447 0.068 Uiso 1 1 calc R . .
H6B H 0.3822 0.2953 0.4115 0.068 Uiso 1 1 calc R . .
N7 N 0.2649(3) 0.2288(2) 0.46224(16) 0.0511(7) Uani 1 1 d . . .
P8 P 0.26935(10) 0.32543(7) 0.53129(6) 0.0581(2) Uani 1 1 d . . .
O9 O 0.1505(2) 0.27930(19) 0.55405(14) 0.0558(6) Uani 1 1 d . . .
C10 C 0.0124(4) -0.2284(3) 0.3287(2) 0.0611(10) Uani 1 1 d . . .
H10A H -0.0233 -0.2876 0.3476 0.073 Uiso 1 1 calc R . .
C11 C -0.1014(4) -0.1934(4) 0.2932(2) 0.0811(13) Uani 1 1 d . . .
H11A H -0.1594 -0.2563 0.2531 0.122 Uiso 1 1 calc R . .
H11B H -0.0687 -0.1335 0.2756 0.122 Uiso 1 1 calc R . .
H11C H -0.1498 -0.1678 0.3278 0.122 Uiso 1 1 calc R . .
C12 C 0.0869(5) -0.2762(4) 0.2758(3) 0.0918(17) Uani 1 1 d . . .
H12A H 0.0271 -0.3397 0.2368 0.138 Uiso 1 1 calc R . .
H12B H 0.1581 -0.2999 0.3002 0.138 Uiso 1 1 calc R . .
H12C H 0.1230 -0.2197 0.2564 0.138 Uiso 1 1 calc R . .
C13 C 0.2516(4) -0.1576(3) 0.4468(2) 0.0638(10) Uani 1 1 d . . .
H13A H 0.3090 -0.1711 0.4140 0.077 Uiso 1 1 calc R . .
C14 C 0.2057(5) -0.2643(4) 0.4623(3) 0.0928(17) Uani 1 1 d . . .
H14A H 0.2816 -0.2846 0.4853 0.139 Uiso 1 1 calc R . .
H14B H 0.1578 -0.3233 0.4176 0.139 Uiso 1 1 calc R . .
H14C H 0.1484 -0.2535 0.4941 0.139 Uiso 1 1 calc R . .
C15 C 0.3319(4) -0.0641(4) 0.5147(2) 0.0783(13) Uani 1 1 d . . .
H15A H 0.4052 -0.0866 0.5381 0.117 Uiso 1 1 calc R . .
H15B H 0.2766 -0.0471 0.5470 0.117 Uiso 1 1 calc R . .
H15C H 0.3653 0.0016 0.5025 0.117 Uiso 1 1 calc R . .
C16 C 0.1847(4) 0.1514(4) 0.3015(2) 0.0752(13) Uani 1 1 d . . .
H16A H 0.1528 0.0926 0.2553 0.113 Uiso 1 1 calc R . .
H16B H 0.2082 0.2229 0.2941 0.113 Uiso 1 1 calc R . .
H16C H 0.1161 0.1507 0.3266 0.113 Uiso 1 1 calc R . .
C17 C 0.4143(4) 0.1394(3) 0.3078(2) 0.0577(9) Uani 1 1 d . . .
H17A H 0.3842 0.0839 0.2602 0.087 Uiso 1 1 calc R . .
H17B H 0.4902 0.1254 0.3358 0.087 Uiso 1 1 calc R . .
H17C H 0.4389 0.2130 0.3035 0.087 Uiso 1 1 calc R . .
C18 C 0.4171(4) 0.3602(4) 0.6028(2) 0.0758(13) Uani 1 1 d . . .
H18A H 0.4041 0.4105 0.6465 0.091 Uiso 1 1 calc R . .
C19 C 0.4388(5) 0.2568(4) 0.6186(3) 0.0881(14) Uani 1 1 d . . .
H19A H 0.5178 0.2766 0.6577 0.132 Uiso 1 1 calc R . .
H19B H 0.4492 0.2051 0.5760 0.132 Uiso 1 1 calc R . .
H19C H 0.3635 0.2222 0.6321 0.132 Uiso 1 1 calc R . .
C20 C 0.5368(5) 0.4215(4) 0.5858(3) 0.0955(18) Uani 1 1 d . . .
H20A H 0.6142 0.4394 0.6257 0.143 Uiso 1 1 calc R . .
H20B H 0.5219 0.4897 0.5785 0.143 Uiso 1 1 calc R . .
H20C H 0.5507 0.3745 0.5425 0.143 Uiso 1 1 calc R . .
C21 C 0.2540(6) 0.4527(3) 0.5143(3) 0.0850(15) Uani 1 1 d . . .
H21A H 0.3319 0.4812 0.4986 0.102 Uiso 1 1 calc R . .
C22 C 0.1333(7) 0.4268(4) 0.4532(4) 0.108(2) Uani 1 1 d . . .
H22A H 0.1250 0.4946 0.4430 0.162 Uiso 1 1 calc R . .
H22B H 0.0557 0.3961 0.4666 0.162 Uiso 1 1 calc R . .
H22C H 0.1413 0.3731 0.4107 0.162 Uiso 1 1 calc R . .
C23 C 0.2517(8) 0.5414(4) 0.5811(3) 0.129(3) Uani 1 1 d . . .
H23A H 0.2459 0.6091 0.5701 0.193 Uiso 1 1 calc R . .
H23B H 0.3319 0.5564 0.6187 0.193 Uiso 1 1 calc R . .
H23C H 0.1759 0.5154 0.5975 0.193 Uiso 1 1 calc R . .
O30 O -0.0829(3) 0.1296(3) 0.39187(16) 0.0763(9) Uani 1 1 d D . .
C31 C -0.1662(7) 0.1667(6) 0.3473(4) 0.073(2) Uani 0.608(12) 1 d PD A 1
H31A H -0.1145 0.2186 0.3291 0.087 Uiso 0.608(12) 1 calc PR A 1
H31B H -0.2201 0.2057 0.3740 0.087 Uiso 0.608(12) 1 calc PR A 1
C32 C -0.2503(11) 0.0707(10) 0.2877(5) 0.124(5) Uani 0.608(12) 1 d PD A 1
H32A H -0.3090 0.0952 0.2555 0.186 Uiso 0.608(12) 1 calc PR A 1
H32B H -0.3020 0.0203 0.3061 0.186 Uiso 0.608(12) 1 calc PR A 1
H32C H -0.1961 0.0324 0.2617 0.186 Uiso 0.608(12) 1 calc PR A 1
C31A C -0.1889(14) 0.0921(12) 0.3240(8) 0.094(5) Uiso 0.392(12) 1 d PD A 2
H31E H -0.1739 0.0296 0.2886 0.113 Uiso 0.392(12) 1 calc PR A 2
H31F H -0.2747 0.0674 0.3327 0.113 Uiso 0.392(12) 1 calc PR A 2
C32A C -0.1871(15) 0.1835(12) 0.2977(8) 0.103(5) Uiso 0.392(12) 1 d PD A 2
H32G H -0.2566 0.1615 0.2534 0.154 Uiso 0.392(12) 1 calc PR A 2
H32H H -0.1023 0.2064 0.2883 0.154 Uiso 0.392(12) 1 calc PR A 2
H32I H -0.2010 0.2451 0.3333 0.154 Uiso 0.392(12) 1 calc PR A 2
Y1' Y 0.54733(3) 0.59602(2) 0.943530(15) 0.04408(10) Uani 1 1 d D . .
O1' O 0.5540(2) 0.42547(19) 0.96938(12) 0.0480(5) Uani 1 1 d . . .
P2' P 0.64304(9) 0.38769(8) 0.92207(5) 0.0504(2) Uani 1 1 d . . .
N3' N 0.6688(3) 0.4826(3) 0.88787(17) 0.0572(7) Uani 1 1 d . . .
C4' C 0.7674(5) 0.5001(4) 0.8497(3) 0.0776(13) Uani 1 1 d . . .
H4'A H 0.7472 0.4349 0.8065 0.093 Uiso 1 1 calc R . .
H4'B H 0.8531 0.5045 0.8803 0.093 Uiso 1 1 calc R . .
C5' C 0.7796(4) 0.6027(3) 0.8273(2) 0.0559(9) Uani 1 1 d . . .
C6' C 0.8170(4) 0.7072(4) 0.8903(3) 0.0788(13) Uani 1 1 d . . .
H6'A H 0.8973 0.7080 0.9241 0.095 Uiso 1 1 calc R . .
H6'B H 0.8378 0.7711 0.8735 0.095 Uiso 1 1 calc R . .
N7' N 0.7173(3) 0.7205(3) 0.92816(17) 0.0595(8) Uani 1 1 d . . .
P8' P 0.70492(9) 0.82731(8) 0.98459(5) 0.0561(2) Uani 1 1 d . . .
O9' O 0.5981(2) 0.7808(2) 1.01555(13) 0.0576(6) Uani 1 1 d . . .
C10' C 0.5574(4) 0.2511(3) 0.8603(2) 0.0634(10) Uani 1 1 d . . .
H10B H 0.5379 0.2017 0.8889 0.076 Uiso 1 1 calc R . .
C11' C 0.4277(4) 0.2555(4) 0.8166(2) 0.0800(13) Uani 1 1 d . . .
H11D H 0.3801 0.1814 0.7840 0.120 Uiso 1 1 calc R . .
H11E H 0.4441 0.3053 0.7891 0.120 Uiso 1 1 calc R . .
H11F H 0.3755 0.2825 0.8487 0.120 Uiso 1 1 calc R . .
C12' C 0.6396(5) 0.2028(4) 0.8126(3) 0.0822(13) Uani 1 1 d . . .
H12D H 0.5901 0.1288 0.7807 0.123 Uiso 1 1 calc R . .
H12E H 0.7205 0.1985 0.8424 0.123 Uiso 1 1 calc R . .
H12F H 0.6610 0.2503 0.7843 0.123 Uiso 1 1 calc R . .
C13' C 0.7911(4) 0.3773(4) 0.9780(2) 0.0669(11) Uani 1 1 d . . .
H13B H 0.8527 0.3626 0.9478 0.080 Uiso 1 1 calc R . .
C14' C 0.7678(4) 0.2848(4) 1.0100(3) 0.0781(13) Uani 1 1 d . . .
H14D H 0.8510 0.2834 1.0391 0.117 Uiso 1 1 calc R . .
H14E H 0.7299 0.2140 0.9716 0.117 Uiso 1 1 calc R . .
H14F H 0.7075 0.2975 1.0398 0.117 Uiso 1 1 calc R . .
C15' C 0.8542(4) 0.4890(4) 1.0362(3) 0.0836(14) Uani 1 1 d . . .
H15D H 0.9351 0.4857 1.0665 0.125 Uiso 1 1 calc R . .
H15E H 0.7939 0.5069 1.0652 0.125 Uiso 1 1 calc R . .
H15F H 0.8742 0.5461 1.0142 0.125 Uiso 1 1 calc R . .
C16' C 0.6523(4) 0.5941(5) 0.7764(2) 0.0846(14) Uani 1 1 d . . .
H16D H 0.5828 0.5920 0.8010 0.127 Uiso 1 1 calc R . .
H16E H 0.6302 0.5266 0.7355 0.127 Uiso 1 1 calc R . .
H16F H 0.6615 0.6583 0.7599 0.127 Uiso 1 1 calc R . .
C17' C 0.8894(4) 0.6058(4) 0.7892(2) 0.0723(12) Uani 1 1 d . . .
H17D H 0.8662 0.5393 0.7474 0.109 Uiso 1 1 calc R . .
H17E H 0.9710 0.6088 0.8220 0.109 Uiso 1 1 calc R . .
H17F H 0.9011 0.6712 0.7740 0.109 Uiso 1 1 calc R . .
C18' C 0.8581(4) 0.9001(4) 1.0533(2) 0.0827(14) Uani 1 1 d . . .
H18B H 0.9243 0.9253 1.0291 0.099 Uiso 1 1 calc R . .
C19' C 0.9058(5) 0.8199(5) 1.0877(3) 0.109(2) Uani 1 1 d . . .
H19D H 0.9894 0.8580 1.1235 0.164 Uiso 1 1 calc R . .
H19E H 0.9173 0.7582 1.0511 0.164 Uiso 1 1 calc R . .
H19F H 0.8413 0.7919 1.1107 0.164 Uiso 1 1 calc R . .
C20' C 0.8470(6) 1.0016(5) 1.1080(3) 0.128(3) Uani 1 1 d . . .
H20D H 0.9322 1.0386 1.1426 0.192 Uiso 1 1 calc R . .
H20E H 0.7827 0.9795 1.1328 0.192 Uiso 1 1 calc R . .
H20F H 0.8192 1.0522 1.0839 0.192 Uiso 1 1 calc R . .
C21' C 0.6560(5) 0.9305(4) 0.9474(2) 0.0689(11) Uani 1 1 d . . .
H21B H 0.6497 0.9926 0.9874 0.083 Uiso 1 1 calc R . .
C22' C 0.7550(5) 0.9779(4) 0.9120(3) 0.0899(15) Uani 1 1 d . . .
H22D H 0.7258 1.0342 0.8942 0.135 Uiso 1 1 calc R . .
H22E H 0.7622 0.9186 0.8721 0.135 Uiso 1 1 calc R . .
H22F H 0.8403 1.0111 0.9469 0.135 Uiso 1 1 calc R . .
C23' C 0.5209(5) 0.8810(4) 0.8948(3) 0.0948(16) Uani 1 1 d . . .
H23D H 0.4948 0.9369 0.8754 0.142 Uiso 1 1 calc R . .
H23E H 0.4576 0.8561 0.9193 0.142 Uiso 1 1 calc R . .
H23F H 0.5237 0.8181 0.8558 0.142 Uiso 1 1 calc R . .
O30' O 0.3846(2) 0.5689(3) 0.86424(14) 0.0690(7) Uani 1 1 d D . .
C31' C 0.2827(7) 0.5293(6) 0.8006(4) 0.090(2) Uani 0.739(11) 1 d PD B 1
H31C H 0.2033 0.4880 0.8085 0.108 Uiso 0.739(11) 1 calc PR B 1
H31D H 0.3084 0.4781 0.7629 0.108 Uiso 0.739(11) 1 calc PR B 1
C32' C 0.2538(8) 0.6214(8) 0.7769(4) 0.117(4) Uani 0.739(11) 1 d PD B 1
H32D H 0.1838 0.5923 0.7325 0.175 Uiso 0.739(11) 1 calc PR B 1
H32E H 0.3323 0.6622 0.7690 0.175 Uiso 0.739(11) 1 calc PR B 1
H32F H 0.2260 0.6710 0.8137 0.175 Uiso 0.739(11) 1 calc PR B 1
C31B C 0.3035(18) 0.6033(15) 0.8118(9) 0.084(6) Uiso 0.261(11) 1 d PD B 2
H31G H 0.3573 0.6391 0.7860 0.101 Uiso 0.261(11) 1 calc PR B 2
H31H H 0.2578 0.6555 0.8353 0.101 Uiso 0.261(11) 1 calc PR B 2
C32B C 0.2090(19) 0.5002(16) 0.7626(10) 0.098(8) Uiso 0.261(11) 1 d PD B 2
H32J H 0.1476 0.5174 0.7273 0.146 Uiso 0.261(11) 1 calc PR B 2
H32K H 0.1608 0.4637 0.7896 0.146 Uiso 0.261(11) 1 calc PR B 2
H32L H 0.2559 0.4512 0.7383 0.146 Uiso 0.261(11) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
O30 Y1 O1 98.21(10) . 2_556
O30 Y1 O9 106.65(12) . .
O1 Y1 O9 78.44(8) 2_556 .
O30 Y1 N7 110.12(12) . .
O1 Y1 N7 136.94(9) 2_556 .
O9 Y1 N7 62.99(9) . .
O30 Y1 N3 104.28(11) . .
O1 Y1 N3 129.16(8) 2_556 .
O9 Y1 N3 134.10(9) . .
N7 Y1 N3 74.96(9) . .
O30 Y1 O1 110.46(11) . .
O1 Y1 O1 67.92(8) 2_556 .
O9 Y1 O1 132.46(8) . .
N7 Y1 O1 125.97(9) . .
N3 Y1 O1 61.61(8) . .
O30 Y1 P8 110.57(10) . .
O1 Y1 P8 107.69(6) 2_556 .
O9 Y1 P8 30.67(6) . .
N7 Y1 P8 32.35(7) . .
N3 Y1 P8 105.97(7) . .
O1 Y1 P8 138.92(6) . .
O30 Y1 P2 110.68(10) . .
O1 Y1 P2 98.13(5) 2_556 .
O9 Y1 P2 142.60(7) . .
N7 Y1 P2 101.16(7) . .
N3 Y1 P2 31.20(6) . .
O1 Y1 P2 30.41(5) . .
P8 Y1 P2 126.76(3) . .
O30 Y1 Y1 107.41(9) . 2_556
O1 Y1 Y1 34.72(5) 2_556 2_556
O9 Y1 Y1 107.25(6) . 2_556
N7 Y1 Y1 142.44(8) . 2_556
N3 Y1 Y1 94.64(6) . 2_556
O1 Y1 Y1 33.20(5) . 2_556
P8 Y1 Y1 130.01(2) . 2_556
P2 Y1 Y1 63.480(16) . 2_556
P2 O1 Y1 149.36(12) . 2_556
P2 O1 Y1 97.78(10) . .
Y1 O1 Y1 112.08(8) 2_556 .
O1 P2 N3 102.60(13) . .
O1 P2 C10 107.99(14) . .
N3 P2 C10 115.24(18) . .
O1 P2 C13 109.16(16) . .
N3 P2 C13 113.10(16) . .
C10 P2 C13 108.4(2) . .
O1 P2 Y1 51.81(8) . .
N3 P2 Y1 50.80(10) . .
C10 P2 Y1 126.74(14) . .
C13 P2 Y1 124.53(15) . .
C4 N3 P2 125.4(2) . .
C4 N3 Y1 133.5(2) . .
P2 N3 Y1 98.00(12) . .
N3 C4 C5 114.4(3) . .
C16 C5 C4 110.9(3) . .
C16 C5 C6 111.3(3) . .
C4 C5 C6 111.1(3) . .
C16 C5 C17 109.8(3) . .
C4 C5 C17 107.0(3) . .
C6 C5 C17 106.6(3) . .
N7 C6 C5 114.4(3) . .
C6 N7 P8 129.0(2) . .
C6 N7 Y1 135.4(2) . .
P8 N7 Y1 95.62(12) . .
O9 P8 N7 103.40(14) . .
O9 P8 C18 110.32(18) . .
N7 P8 C18 113.45(19) . .
O9 P8 C21 108.90(19) . .
N7 P8 C21 113.7(2) . .
C18 P8 C21 107.0(3) . .
O9 P8 Y1 51.45(9) . .
N7 P8 Y1 52.02(10) . .
C18 P8 Y1 129.17(16) . .
C21 P8 Y1 123.6(2) . .
P8 O9 Y1 97.89(12) . .
C11 C10 C12 111.8(4) . .
C11 C10 P2 109.3(3) . .
C12 C10 P2 112.0(3) . .
C14 C13 C15 111.4(4) . .
C14 C13 P2 113.3(3) . .
C15 C13 P2 108.4(3) . .
C19 C18 C20 111.3(4) . .
C19 C18 P8 110.1(3) . .
C20 C18 P8 111.9(4) . .
C22 C21 C23 112.3(5) . .
C22 C21 P8 108.8(3) . .
C23 C21 P8 112.0(4) . .
C31 O30 Y1 165.6(4) . .
C31A O30 Y1 153.8(7) . .
O30 C31 C32 108.3(7) . .
C32A C31A O30 107.8(11) . .
O30' Y1' O1' 98.05(10) . 2_667
O30' Y1' N7' 108.08(12) . .
O1' Y1' N7' 139.52(10) 2_667 .
O30' Y1' O9' 107.34(11) . .
O1' Y1' O9' 80.48(8) 2_667 .
N7' Y1' O9' 62.70(10) . .
O30' Y1' N3' 103.57(12) . .
O1' Y1' N3' 127.52(9) 2_667 .
N7' Y1' N3' 76.03(11) . .
O9' Y1' N3' 134.15(10) . .
O30' Y1' O1' 109.51(11) . .
O1' Y1' O1' 66.77(9) 2_667 .
N7' Y1' O1' 127.86(10) . .
O9' Y1' O1' 133.19(9) . .
N3' Y1' O1' 61.03(9) . .
O30' Y1' P8' 109.61(9) . .
O1' Y1' P8' 110.03(6) 2_667 .
N7' Y1' P8' 32.16(8) . .
O9' Y1' P8' 30.58(6) . .
N3' Y1' P8' 106.63(8) . .
O1' Y1' P8' 140.78(6) . .
O30' Y1' P2' 109.60(9) . .
O1' Y1' P2' 96.72(6) 2_667 .
N7' Y1' P2' 102.69(8) . .
O9' Y1' P2' 142.98(7) . .
N3' Y1' P2' 30.93(7) . .
O1' Y1' P2' 30.11(5) . .
P8' Y1' P2' 128.03(3) . .
O30' Y1' Y1' 106.68(8) . 2_667
O1' Y1' Y1' 34.43(6) 2_667 2_667
N7' Y1' Y1' 145.13(9) . 2_667
O9' Y1' Y1' 108.96(6) . 2_667
N3' Y1' Y1' 93.24(7) . 2_667
O1' Y1' Y1' 32.34(5) . 2_667
P8' Y1' Y1' 132.54(2) . 2_667
P2' Y1' Y1' 62.346(17) . 2_667
P2' O1' Y1' 148.75(14) . 2_667
P2' O1' Y1' 97.42(11) . .
Y1' O1' Y1' 113.23(9) 2_667 .
O1' P2' N3' 102.63(14) . .
O1' P2' C10' 107.73(16) . .
N3' P2' C10' 116.02(19) . .
O1' P2' C13' 108.88(17) . .
N3' P2' C13' 113.17(19) . .
C10' P2' C13' 108.0(2) . .
O1' P2' Y1' 52.47(9) . .
N3' P2' Y1' 50.17(11) . .
C10' P2' Y1' 127.20(14) . .
C13' P2' Y1' 124.44(15) . .
C4' N3' P2' 125.7(3) . .
C4' N3' Y1' 133.5(3) . .
P2' N3' Y1' 98.91(13) . .
N3' C4' C5' 115.3(3) . .
C6' C5' C16' 110.5(4) . .
C6' C5' C4' 112.2(4) . .
C16' C5' C4' 109.4(4) . .
C6' C5' C17' 108.2(3) . .
C16' C5' C17' 109.9(3) . .
C4' C5' C17' 106.6(3) . .
N7' C6' C5' 114.5(3) . .
C6' N7' P8' 129.7(3) . .
C6' N7' Y1' 133.4(3) . .
P8' N7' Y1' 96.18(13) . .
O9' P8' N7' 103.03(15) . .
O9' P8' C18' 111.82(19) . .
N7' P8' C18' 112.3(2) . .
O9' P8' C21' 108.96(19) . .
N7' P8' C21' 115.13(19) . .
C18' P8' C21' 105.7(2) . .
O9' P8' Y1' 51.46(10) . .
N7' P8' Y1' 51.66(11) . .
C18' P8' Y1' 129.72(18) . .
C21' P8' Y1' 124.47(15) . .
P8' O9' Y1' 97.96(12) . .
C11' C10' C12' 111.7(4) . .
C11' C10' P2' 109.2(3) . .
C12' C10' P2' 112.3(3) . .
C14' C13' C15' 111.2(4) . .
C14' C13' P2' 113.6(3) . .
C15' C13' P2' 108.1(3) . .
C20' C18' C19' 112.0(5) . .
C20' C18' P8' 112.8(4) . .
C19' C18' P8' 109.2(4) . .
C23' C21' C22' 110.6(4) . .
C23' C21' P8' 109.9(3) . .
C22' C21' P8' 112.5(3) . .
C31' O30' Y1' 166.4(4) . .
C31B O30' Y1' 152.0(8) . .
O30' C31' C32' 110.7(6) . .
O30' C31B C32B 104.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O30 2.028(3) .
Y1 O1 2.312(2) 2_556
Y1 O9 2.334(2) .
Y1 N7 2.342(3) .
Y1 N3 2.372(3) .
Y1 O1 2.405(2) .
Y1 P8 2.9570(10) .
Y1 P2 3.0316(9) .
Y1 Y1 3.9124(5) 2_556
O1 P2 1.549(2) .
O1 Y1 2.312(2) 2_556
P2 N3 1.586(3) .
P2 C10 1.816(4) .
P2 C13 1.818(4) .
N3 C4 1.461(4) .
C4 C5 1.526(4) .
C5 C16 1.511(5) .
C5 C6 1.533(5) .
C5 C17 1.544(4) .
C6 N7 1.451(4) .
N7 P8 1.590(3) .
P8 O9 1.523(2) .
P8 C18 1.817(5) .
P8 C21 1.820(5) .
C10 C11 1.514(6) .
C10 C12 1.534(5) .
C13 C14 1.525(6) .
C13 C15 1.528(6) .
C18 C19 1.521(7) .
C18 C20 1.538(6) .
C21 C22 1.520(8) .
C21 C23 1.529(6) .
O30 C31 1.396(6) .
O30 C31A 1.495(12) .
C31 C32 1.467(11) .
C31A C32A 1.434(15) .
Y1' O30' 2.033(2) .
Y1' O1' 2.305(2) 2_667
Y1' N7' 2.342(3) .
Y1' O9' 2.344(3) .
Y1' N3' 2.368(3) .
Y1' O1' 2.436(2) .
Y1' P8' 2.9682(10) .
Y1' P2' 3.0462(10) .
Y1' Y1' 3.9593(6) 2_667
O1' P2' 1.541(2) .
O1' Y1' 2.305(2) 2_667
P2' N3' 1.585(3) .
P2' C10' 1.812(4) .
P2' C13' 1.822(4) .
N3' C4' 1.455(4) .
C4' C5' 1.521(5) .
C5' C6' 1.510(6) .
C5' C16' 1.511(6) .
C5' C17' 1.540(5) .
C6' N7' 1.451(5) .
N7' P8' 1.589(3) .
P8' O9' 1.525(3) .
P8' C18' 1.828(4) .
P8' C21' 1.828(5) .
C10' C11' 1.525(6) .
C10' C12' 1.530(5) .
C13' C14' 1.525(6) .
C13' C15' 1.529(7) .
C18' C20' 1.518(8) .
C18' C19' 1.522(8) .
C21' C23' 1.527(7) .
C21' C22' 1.529(6) .
O30' C31' 1.413(6) .
O30' C31B 1.465(13) .
C31' C32' 1.476(10) .
C31B C32B 1.477(16) .
