#------------------------------------------------------------------------------
#$Date: 2018-08-12 04:57:49 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/23/7002385.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_7002385
loop_
_publ_author_name
'Broomfield, Lewis M.'
'Wright, Joseph A.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis, structures and reactivity of 2-phosphorylmethyl-1H-pyrrolato
 complexes of titanium, yttrium and zinc
;
_journal_coden_ASTM              DTARAF
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8269
_journal_page_last               8279
_journal_paper_doi               10.1039/b908394d
_journal_year                    2009
_chemical_formula_moiety         'C51 H45 N3 O3 P3 Y, C7 H8'
_chemical_formula_structural     '[Pyr-P(O)Ph2]3Y.PhMe'
_chemical_formula_sum            'C58 H53 N3 O3 P3 Y'
_chemical_formula_weight         1021.85
_chemical_name_common            'Compound 8a'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 127.768(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.899(3)
_cell_length_b                   18.890(3)
_cell_length_c                   22.165(3)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4279
_cell_volume                     4931.3(16)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.005
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3797
_diffrn_reflns_av_sigmaI/netI    0.4040
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40276
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.7845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2801
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                1968
_reflns_number_total             6410
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b908394D.txt
_cod_data_source_block           8a
_cod_original_cell_volume        4931.2(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.18353(14) 0.29524(7) 0.04072(9) 0.0302(4) Uani 1 1 d U . .
P1 P -0.0059(3) 0.35015(19) 0.0730(2) 0.0287(11) Uani 1 1 d U . .
P2 P 0.0312(4) 0.1430(2) -0.0355(2) 0.0365(11) Uani 1 1 d U . .
P3 P 0.3589(4) 0.3611(2) 0.0016(2) 0.0404(12) Uani 1 1 d U . .
O1 O 0.0374(6) 0.2956(4) 0.0471(4) 0.0254(19) Uani 1 1 d U . .
O2 O 0.0737(7) 0.2104(5) -0.0464(4) 0.035(2) Uani 1 1 d U . .
O3 O 0.3284(7) 0.3080(5) 0.0362(5) 0.038(2) Uani 1 1 d U . .
N1 N 0.2511(10) 0.3796(5) 0.1366(6) 0.033(3) Uani 1 1 d U . .
N2 N 0.2753(10) 0.1923(6) 0.1141(6) 0.038(3) Uani 1 1 d U . .
N3 N 0.0993(10) 0.3792(5) -0.0589(6) 0.026(3) Uani 1 1 d U . .
C1 C 0.0672(11) 0.4311(6) 0.0938(7) 0.031(3) Uani 1 1 d U . .
H1A H 0.0501 0.4507 0.0463 0.038 Uiso 1 1 calc R . .
H1B H 0.0400 0.4654 0.1131 0.038 Uiso 1 1 calc R . .
C2 C 0.1937(13) 0.4221(6) 0.1522(8) 0.027(3) Uani 1 1 d U . .
C3 C 0.3622(13) 0.3849(7) 0.1990(8) 0.042(4) Uani 1 1 d U . .
H3 H 0.4229 0.3616 0.2039 0.050 Uiso 1 1 calc R . .
C4 C 0.3764(14) 0.4294(7) 0.2557(9) 0.046(4) Uani 1 1 d U . .
H4 H 0.4446 0.4417 0.3041 0.055 Uiso 1 1 calc R . .
C5 C 0.2651(13) 0.4509(7) 0.2228(8) 0.043(4) Uani 1 1 d U . .
H5 H 0.2432 0.4807 0.2463 0.052 Uiso 1 1 calc R . .
C6 C -0.1534(6) 0.3654(5) -0.0006(4) 0.024(3) Uani 1 1 d GU . .
C7 C -0.1894(8) 0.4187(4) -0.0542(5) 0.039(4) Uani 1 1 d GU . .
H7 H -0.1353 0.4492 -0.0503 0.046 Uiso 1 1 calc R . .
C8 C -0.3044(9) 0.4275(4) -0.1134(5) 0.051(4) Uani 1 1 d GU . .
H8 H -0.3290 0.4639 -0.1500 0.061 Uiso 1 1 calc R . .
C9 C -0.3835(6) 0.3829(6) -0.1190(5) 0.063(5) Uani 1 1 d GU . .
H9 H -0.4621 0.3889 -0.1594 0.075 Uiso 1 1 calc R . .
C10 C -0.3475(8) 0.3295(5) -0.0654(6) 0.088(6) Uani 1 1 d GU . .
H10 H -0.4015 0.2991 -0.0693 0.105 Uiso 1 1 calc R . .
C11 C -0.2324(9) 0.3208(4) -0.0062(5) 0.073(5) Uani 1 1 d GU . .
H11 H -0.2078 0.2843 0.0304 0.088 Uiso 1 1 calc R . .
C12 C 0.0095(7) 0.3203(4) 0.1551(4) 0.022(3) Uani 1 1 d GU . .
C13 C 0.0099(7) 0.2482(4) 0.1679(4) 0.030(4) Uani 1 1 d GU . .
H13 H 0.0034 0.2149 0.1333 0.036 Uiso 1 1 calc R . .
C14 C 0.0200(8) 0.2249(3) 0.2312(5) 0.037(4) Uani 1 1 d GU . .
H14 H 0.0203 0.1756 0.2399 0.044 Uiso 1 1 calc R . .
C15 C 0.0296(7) 0.2736(5) 0.2819(4) 0.034(4) Uani 1 1 d GU . .
H15 H 0.0365 0.2577 0.3252 0.040 Uiso 1 1 calc R . .
C16 C 0.0292(8) 0.3457(4) 0.2692(4) 0.045(4) Uani 1 1 d GU . .
H16 H 0.0358 0.3791 0.3038 0.054 Uiso 1 1 calc R . .
C17 C 0.0191(8) 0.3691(3) 0.2058(5) 0.038(4) Uani 1 1 d GU . .
H17 H 0.0188 0.4183 0.1971 0.046 Uiso 1 1 calc R . .
C18 C 0.1001(12) 0.1254(7) 0.0639(7) 0.039(3) Uani 1 1 d U . .
H18A H 0.0742 0.1602 0.0837 0.046 Uiso 1 1 calc R . .
H18B H 0.0787 0.0776 0.0694 0.046 Uiso 1 1 calc R . .
C19 C 0.2265(13) 0.1298(8) 0.1095(8) 0.037(3) Uani 1 1 d U . .
C20 C 0.3837(14) 0.1761(8) 0.1558(8) 0.055(4) Uani 1 1 d U . .
H20 H 0.4405 0.2097 0.1691 0.066 Uiso 1 1 calc R . .
C21 C 0.4077(15) 0.1078(8) 0.1781(8) 0.054(4) Uani 1 1 d U . .
H21 H 0.4803 0.0858 0.2078 0.065 Uiso 1 1 calc R . .
C22 C 0.3040(15) 0.0764(8) 0.1485(8) 0.052(4) Uani 1 1 d U . .
H22 H 0.2899 0.0287 0.1539 0.063 Uiso 1 1 calc R . .
C23 C 0.0564(8) 0.0700(4) -0.0742(5) 0.028(3) Uani 1 1 d GU . .
C24 C 0.1671(7) 0.0600(4) -0.0485(4) 0.032(3) Uani 1 1 d GU . .
H24 H 0.2254 0.0916 -0.0121 0.038 Uiso 1 1 calc R . .
C25 C 0.1928(6) 0.0036(5) -0.0759(5) 0.042(4) Uani 1 1 d GU . .
H25 H 0.2685 -0.0032 -0.0583 0.050 Uiso 1 1 calc R . .
C26 C 0.1076(9) -0.0426(4) -0.1291(5) 0.049(4) Uani 1 1 d GU . .
H26 H 0.1251 -0.0811 -0.1479 0.058 Uiso 1 1 calc R . .
C27 C -0.0032(8) -0.0326(4) -0.1549(4) 0.043(4) Uani 1 1 d GU . .
H27 H -0.0614 -0.0642 -0.1913 0.052 Uiso 1 1 calc R . .
C28 C -0.0288(6) 0.0238(5) -0.1275(5) 0.036(4) Uani 1 1 d GU . .
H28 H -0.1046 0.0307 -0.1451 0.044 Uiso 1 1 calc R . .
C29 C -0.1183(7) 0.1478(5) -0.0827(5) 0.043(3) Uani 1 1 d GU . .
C30 C -0.1828(9) 0.2003(5) -0.1367(6) 0.083(6) Uani 1 1 d GU . .
H30 H -0.1487 0.2314 -0.1512 0.100 Uiso 1 1 calc R . .
C31 C -0.2972(9) 0.2075(5) -0.1696(5) 0.103(7) Uani 1 1 d GU . .
H31 H -0.3413 0.2434 -0.2065 0.123 Uiso 1 1 calc R . .
C32 C -0.3470(6) 0.1621(6) -0.1485(6) 0.082(6) Uani 1 1 d GU . .
H32 H -0.4252 0.1670 -0.1710 0.099 Uiso 1 1 calc R . .
C33 C -0.2825(9) 0.1096(5) -0.0945(6) 0.058(4) Uani 1 1 d GU . .
H33 H -0.3166 0.0785 -0.0801 0.070 Uiso 1 1 calc R . .
C34 C -0.1681(9) 0.1024(4) -0.0616(5) 0.059(4) Uani 1 1 d GU . .
H34 H -0.1240 0.0665 -0.0247 0.071 Uiso 1 1 calc R . .
C35 C 0.2754(11) 0.4369(7) -0.0255(8) 0.043(4) Uani 1 1 d U . .
H35A H 0.2934 0.4598 0.0210 0.051 Uiso 1 1 calc R . .
H35B H 0.2962 0.4706 -0.0493 0.051 Uiso 1 1 calc R . .
C36 C 0.1481(13) 0.4239(7) -0.0807(9) 0.036(3) Uani 1 1 d U . .
C37 C -0.0106(12) 0.3773(6) -0.1209(8) 0.033(4) Uani 1 1 d U . .
H37 H -0.0669 0.3505 -0.1235 0.040 Uiso 1 1 calc R . .
C38 C -0.0323(13) 0.4171(6) -0.1784(8) 0.031(4) Uani 1 1 d U . .
H38 H -0.1044 0.4243 -0.2263 0.037 Uiso 1 1 calc R . .
C39 C 0.0711(12) 0.4461(7) -0.1548(8) 0.035(4) Uani 1 1 d U . .
H39 H 0.0848 0.4747 -0.1836 0.041 Uiso 1 1 calc R . .
C40 C 0.5030(8) 0.3880(5) 0.0700(5) 0.046(4) Uani 1 1 d GU . .
C41 C 0.5369(9) 0.4264(6) 0.1343(7) 0.077(5) Uani 1 1 d GU . .
H41 H 0.4822 0.4413 0.1406 0.093 Uiso 1 1 calc R . .
C42 C 0.6509(10) 0.4430(5) 0.1894(5) 0.088(6) Uani 1 1 d GU . .
H42 H 0.6741 0.4692 0.2333 0.105 Uiso 1 1 calc R . .
C43 C 0.7309(7) 0.4211(5) 0.1802(6) 0.076(5) Uani 1 1 d GU . .
H43 H 0.8088 0.4324 0.2178 0.091 Uiso 1 1 calc R . .
C44 C 0.6969(10) 0.3827(6) 0.1158(7) 0.103(6) Uani 1 1 d GU . .
H44 H 0.7516 0.3677 0.1095 0.124 Uiso 1 1 calc R . .
C45 C 0.5830(11) 0.3661(6) 0.0607(6) 0.098(5) Uani 1 1 d GU . .
H45 H 0.5598 0.3399 0.0168 0.118 Uiso 1 1 calc R . .
C46 C 0.3385(8) 0.3244(6) -0.0796(5) 0.039(4) Uani 1 1 d GU . .
C47 C 0.3355(8) 0.3676(5) -0.1316(6) 0.066(4) Uani 1 1 d GU . .
H47 H 0.3436 0.4174 -0.1241 0.079 Uiso 1 1 calc R . .
C48 C 0.3207(8) 0.3380(7) -0.1945(5) 0.077(5) Uani 1 1 d GU . .
H48 H 0.3186 0.3675 -0.2300 0.092 Uiso 1 1 calc R . .
C49 C 0.3089(9) 0.2651(7) -0.2055(5) 0.082(5) Uani 1 1 d GU . .
H49 H 0.2987 0.2448 -0.2485 0.098 Uiso 1 1 calc R . .
C50 C 0.3119(9) 0.2219(5) -0.1535(6) 0.075(5) Uani 1 1 d GU . .
H50 H 0.3038 0.1721 -0.1610 0.090 Uiso 1 1 calc R . .
C51 C 0.3267(8) 0.2516(5) -0.0905(5) 0.059(4) Uani 1 1 d GU . .
H51 H 0.3288 0.2221 -0.0550 0.071 Uiso 1 1 calc R . .
C101 C 0.6527(13) 0.1549(8) 1.1350(7) 0.157(9) Uiso 1 1 d GDU . .
C102 C 0.5601(13) 0.1093(7) 1.0966(10) 0.167(10) Uiso 1 1 d GDU . .
H102 H 0.5337 0.0893 1.1225 0.201 Uiso 1 1 calc R . .
C103 C 0.5061(11) 0.0929(7) 1.0204(10) 0.216(12) Uiso 1 1 d GU . .
H103 H 0.4429 0.0617 0.9942 0.260 Uiso 1 1 calc R . .
C104 C 0.5448(13) 0.1221(8) 0.9826(7) 0.139(8) Uiso 1 1 d GU . .
H104 H 0.5079 0.1110 0.9305 0.166 Uiso 1 1 calc R . .
C105 C 0.6373(14) 0.1678(7) 1.0209(9) 0.128(8) Uiso 1 1 d GU . .
H105 H 0.6638 0.1878 0.9950 0.154 Uiso 1 1 calc R . .
C106 C 0.6913(11) 0.1842(6) 1.0971(9) 0.175(10) Uiso 1 1 d GDU . .
H106 H 0.7546 0.2153 1.1233 0.209 Uiso 1 1 calc R . .
C107 C 0.695(3) 0.1849(15) 1.2080(10) 0.325(19) Uiso 1 1 d DU . .
H10A H 0.6562 0.2299 1.2000 0.487 Uiso 1 1 calc R . .
H10B H 0.7767 0.1931 1.2382 0.487 Uiso 1 1 calc R . .
H10C H 0.6803 0.1520 1.2352 0.487 Uiso 1 1 calc RD . .
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
_geom_angle_publ_flag
O3 Y1 O2 104.6(3) . . ?
O3 Y1 O1 173.6(3) . . ?
O2 Y1 O1 80.5(3) . . ?
O3 Y1 N1 94.4(4) . . ?
O2 Y1 N1 161.0(4) . . ?
O1 Y1 N1 80.6(4) . . ?
O3 Y1 N3 82.0(4) . . ?
O2 Y1 N3 89.1(3) . . ?
O1 Y1 N3 94.3(3) . . ?
N1 Y1 N3 94.5(3) . . ?
O3 Y1 N2 87.3(4) . . ?
O2 Y1 N2 79.4(3) . . ?
O1 Y1 N2 97.6(4) . . ?
N1 Y1 N2 100.9(4) . . ?
N3 Y1 N2 161.8(4) . . ?
O1 P1 C1 110.7(6) . . ?
O1 P1 C12 110.8(4) . . ?
C1 P1 C12 109.5(5) . . ?
O1 P1 C6 109.8(4) . . ?
C1 P1 C6 108.4(5) . . ?
C12 P1 C6 107.5(5) . . ?
O2 P2 C23 110.0(5) . . ?
O2 P2 C29 110.9(5) . . ?
C23 P2 C29 108.1(5) . . ?
O2 P2 C18 111.8(5) . . ?
C23 P2 C18 108.4(5) . . ?
C29 P2 C18 107.3(6) . . ?
O3 P3 C35 110.5(6) . . ?
O3 P3 C46 110.0(6) . . ?
C35 P3 C46 109.2(6) . . ?
O3 P3 C40 110.0(5) . . ?
C35 P3 C40 107.0(6) . . ?
C46 P3 C40 110.1(6) . . ?
P1 O1 Y1 132.7(5) . . ?
P2 O2 Y1 128.1(5) . . ?
P3 O3 Y1 134.6(5) . . ?
C3 N1 C2 105.0(12) . . ?
C3 N1 Y1 123.6(10) . . ?
C2 N1 Y1 130.2(10) . . ?
C20 N2 C19 102.7(13) . . ?
C20 N2 Y1 128.3(11) . . ?
C19 N2 Y1 127.4(10) . . ?
C37 N3 C36 103.3(12) . . ?
C37 N3 Y1 123.7(9) . . ?
C36 N3 Y1 130.3(10) . . ?
C2 C1 P1 112.0(9) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C5 C2 N1 111.0(13) . . ?
C5 C2 C1 129.2(14) . . ?
N1 C2 C1 119.8(12) . . ?
N1 C3 C4 111.9(14) . . ?
N1 C3 H3 124.0 . . ?
C4 C3 H3 124.0 . . ?
C5 C4 C3 103.0(14) . . ?
C5 C4 H4 128.5 . . ?
C3 C4 H4 128.5 . . ?
C2 C5 C4 109.0(14) . . ?
C2 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 P1 120.8(6) . . ?
C11 C6 P1 119.1(6) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 119.9(5) . . ?
C17 C12 P1 120.1(5) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 P2 110.8(10) . . ?
C19 C18 H18A 109.5 . . ?
P2 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
P2 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N2 C19 C22 112.8(15) . . ?
N2 C19 C18 119.5(13) . . ?
C22 C19 C18 127.7(15) . . ?
N2 C20 C21 114.6(16) . . ?
N2 C20 H20 122.7 . . ?
C21 C20 H20 122.7 . . ?
C20 C21 C22 105.4(16) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 H21 127.3 . . ?
C19 C22 C21 104.4(15) . . ?
C19 C22 H22 127.8 . . ?
C21 C22 H22 127.8 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P2 117.1(6) . . ?
C28 C23 P2 122.9(6) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P2 119.8(7) . . ?
C34 C29 P2 120.1(7) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 P3 114.7(10) . . ?
C36 C35 H35A 108.6 . . ?
P3 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
P3 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C39 C36 N3 111.9(13) . . ?
C39 C36 C35 129.1(14) . . ?
N3 C36 C35 118.8(13) . . ?
C38 C37 N3 113.0(14) . . ?
C38 C37 H37 123.5 . . ?
N3 C37 H37 123.5 . . ?
C37 C38 C39 107.2(14) . . ?
C37 C38 H38 126.4 . . ?
C39 C38 H38 126.4 . . ?
C36 C39 C38 104.5(13) . . ?
C36 C39 H39 127.7 . . ?
C38 C39 H39 127.7 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 P3 120.9(8) . . ?
C45 C40 P3 119.0(7) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 P3 120.7(7) . . ?
C51 C46 P3 119.3(7) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 121.1(8) . . ?
C106 C101 C107 117.6(7) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O3 2.234(9) . ?
Y1 O2 2.259(8) . ?
Y1 O1 2.268(8) . ?
Y1 N1 2.334(10) . ?
Y1 N3 2.360(10) . ?
Y1 N2 2.361(11) . ?
P1 O1 1.503(8) . ?
P1 C1 1.767(12) . ?
P1 C12 1.782(7) . ?
P1 C6 1.783(8) . ?
P2 O2 1.507(9) . ?
P2 C23 1.781(7) . ?
P2 C29 1.790(8) . ?
P2 C18 1.802(12) . ?
P3 O3 1.493(9) . ?
P3 C35 1.746(13) . ?
P3 C46 1.771(8) . ?
P3 C40 1.782(9) . ?
N1 C3 1.364(15) . ?
N1 C2 1.364(16) . ?
N2 C20 1.315(16) . ?
N2 C19 1.358(15) . ?
N3 C37 1.348(15) . ?
N3 C36 1.380(16) . ?
C1 C2 1.506(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C5 1.354(16) . ?
C3 C4 1.414(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.498(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.368(18) . ?
C20 C21 1.348(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.520(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C39 1.372(16) . ?
C37 C38 1.338(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.445(10) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
