#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/78/4317811.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_4317811
loop_
_publ_author_name
'Matthew W. Peters'
'Eric J. Werner'
'Michael J. Scott'
_publ_section_title
;
 Enhanced Selectivity for Actinides over Lanthanides with CMPO Ligands
 Secured to a C3-Symmetric Triphenoxymethane Platform
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1707
_journal_page_last               1716
_journal_paper_doi               10.1021/ic011144x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C96 H124 N3 O9 P3'
_chemical_formula_weight         1556.89
_chemical_name_common
;
tris(3,5-di-tert-butyl-2-(2-(carbamoylmethylphosphineoxide)ethoxy)phen 
yl)methane
;
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.212(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.207(2)
_cell_length_b                   22.309(3)
_cell_length_c                   22.805(3)
_cell_measurement_temperature    173(2)
_cell_volume                     8938(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45472
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8820
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3352
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         15253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0544
_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)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                10611
_reflns_number_total             15253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011144x_2.cif
_cod_data_source_block           8_cmpo_ligand
_cod_original_cell_volume        8938.3(18)
_cod_database_code               4317811
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
P1 P 0.73610(4) -0.25930(3) 0.28835(3) 0.03589(17) Uani 1 1 d . . .
P2 P 0.72423(4) -0.01669(4) 0.22736(3) 0.04340(19) Uani 1 1 d . . .
P3 P 0.49716(4) 0.16240(3) 0.07492(3) 0.03148(16) Uani 1 1 d . . .
N1 N 0.55024(11) -0.15429(11) 0.25394(10) 0.0384(5) Uani 1 1 d . . .
H1 H 0.5552(13) -0.1377(11) 0.2222(11) 0.027(7) Uiso 1 1 d . . .
N2 N 0.52127(11) -0.01732(10) 0.10381(10) 0.0335(5) Uani 1 1 d . . .
H2 H 0.5193(14) 0.0218(12) 0.0929(11) 0.037(7) Uiso 1 1 d . . .
N3 N 0.42265(13) 0.10969(10) 0.21047(9) 0.0332(5) Uani 1 1 d . . .
H3 H 0.3867(14) 0.1284(11) 0.2059(11) 0.025(7) Uiso 1 1 d . . .
O1 O 0.39880(8) -0.15925(7) 0.18419(7) 0.0302(4) Uani 1 1 d . . .
O2 O 0.31750(8) -0.04959(7) 0.06956(7) 0.0318(4) Uani 1 1 d . . .
O3 O 0.36468(9) -0.01974(7) 0.28399(7) 0.0327(4) Uani 1 1 d . . .
O4 O 0.60809(10) -0.20921(8) 0.33607(8) 0.0436(5) Uani 1 1 d . . .
O5 O 0.70390(10) -0.31916(8) 0.29526(9) 0.0484(5) Uani 1 1 d . . .
O6 O 0.58967(10) -0.09200(8) 0.16014(8) 0.0411(4) Uani 1 1 d . . .
O7 O 0.77032(11) -0.06863(10) 0.21684(9) 0.0653(6) Uani 1 1 d . . .
O8 O 0.54247(10) 0.10252(8) 0.20105(7) 0.0401(4) Uani 1 1 d . . .
O9 O 0.49768(9) 0.09875(7) 0.05565(8) 0.0383(4) Uani 1 1 d . . .
C1 C 0.27384(13) -0.07958(11) 0.17714(10) 0.0300(5) Uani 1 1 d . . .
H1A H 0.3292 -0.0694 0.1863 0.036 Uiso 1 1 calc R . .
C2 C 0.26434(13) -0.14210(11) 0.14789(10) 0.0294(5) Uani 1 1 d . . .
C3 C 0.32697(12) -0.17960(11) 0.15204(10) 0.0277(5) Uani 1 1 d . . .
C4 C 0.32019(13) -0.23408(11) 0.12040(10) 0.0323(6) Uani 1 1 d . . .
C5 C 0.38916(14) -0.27261(12) 0.11622(12) 0.0382(6) Uani 1 1 d . . .
C6 C 0.36444(19) -0.32754(16) 0.07473(17) 0.0728(10) Uani 1 1 d . . .
H6A H 0.4096 -0.3496 0.0712 0.109 Uiso 1 1 calc R . .
H6B H 0.3355 -0.3142 0.0343 0.109 Uiso 1 1 calc R . .
H6C H 0.3325 -0.3537 0.0922 0.109 Uiso 1 1 calc R . .
C7 C 0.43436(18) -0.29556(15) 0.17805(14) 0.0610(9) Uani 1 1 d . . .
H7A H 0.4718 -0.3252 0.1726 0.092 Uiso 1 1 calc R . .
H7B H 0.3996 -0.3143 0.1990 0.092 Uiso 1 1 calc R . .
H7C H 0.4608 -0.2620 0.2024 0.092 Uiso 1 1 calc R . .
C8 C 0.44144(17) -0.23570(14) 0.08802(14) 0.0557(8) Uani 1 1 d . . .
H8A H 0.4841 -0.2606 0.0838 0.084 Uiso 1 1 calc R . .
H8B H 0.4610 -0.2013 0.1142 0.084 Uiso 1 1 calc R . .
H8C H 0.4129 -0.2214 0.0479 0.084 Uiso 1 1 calc R . .
C9 C 0.24652(14) -0.25098(12) 0.08911(11) 0.0386(6) Uani 1 1 d . . .
H9A H 0.2400 -0.2886 0.0689 0.046 Uiso 1 1 calc R . .
C10 C 0.18196(14) -0.21640(12) 0.08563(11) 0.0373(6) Uani 1 1 d . . .
C11 C 0.10362(15) -0.23827(13) 0.04858(12) 0.0462(7) Uani 1 1 d . . .
C12 C 0.0923(2) -0.30403(19) 0.0618(2) 0.1086(17) Uani 1 1 d . . .
H12A H 0.0412 -0.3167 0.0392 0.163 Uiso 1 1 calc R . .
H12B H 0.0981 -0.3093 0.1055 0.163 Uiso 1 1 calc R . .
H12C H 0.1303 -0.3284 0.0492 0.163 Uiso 1 1 calc R . .
C13 C 0.09926(18) -0.23081(17) -0.01890(13) 0.0674(10) Uani 1 1 d . . .
H13A H 0.0496 -0.2449 -0.0433 0.101 Uiso 1 1 calc R . .
H13B H 0.1397 -0.2544 -0.0289 0.101 Uiso 1 1 calc R . .
H13C H 0.1056 -0.1884 -0.0277 0.101 Uiso 1 1 calc R . .
C14 C 0.03885(16) -0.20121(19) 0.06203(15) 0.0744(11) Uani 1 1 d . . .
H14A H -0.0101 -0.2160 0.0371 0.112 Uiso 1 1 calc R . .
H14B H 0.0450 -0.1590 0.0524 0.112 Uiso 1 1 calc R . .
H14C H 0.0403 -0.2050 0.1051 0.112 Uiso 1 1 calc R . .
C15 C 0.19306(13) -0.16059(12) 0.11403(10) 0.0344(6) Uani 1 1 d . . .
H15A H 0.1508 -0.1346 0.1101 0.041 Uiso 1 1 calc R . .
C16 C 0.23126(12) -0.03238(11) 0.13166(10) 0.0300(5) Uani 1 1 d . . .
C17 C 0.25327(12) -0.02041(11) 0.07858(10) 0.0297(5) Uani 1 1 d . . .
C18 C 0.21068(13) 0.01822(11) 0.03339(11) 0.0317(6) Uani 1 1 d . . .
C19 C 0.22601(14) 0.02568(12) -0.02992(11) 0.0375(6) Uani 1 1 d . . .
C20 C 0.16660(17) 0.06656(15) -0.07194(12) 0.0547(8) Uani 1 1 d . . .
H20A H 0.1773 0.0691 -0.1118 0.082 Uiso 1 1 calc R . .
H20B H 0.1691 0.1067 -0.0541 0.082 Uiso 1 1 calc R . .
H20C H 0.1156 0.0498 -0.0767 0.082 Uiso 1 1 calc R . .
C21 C 0.30439(15) 0.05415(14) -0.02510(12) 0.0470(7) Uani 1 1 d . . .
H21A H 0.3079 0.0660 -0.0656 0.070 Uiso 1 1 calc R . .
H21B H 0.3445 0.0250 -0.0078 0.070 Uiso 1 1 calc R . .
H21C H 0.3107 0.0896 0.0012 0.070 Uiso 1 1 calc R . .
C22 C 0.22103(15) -0.03588(13) -0.05998(12) 0.0444(7) Uani 1 1 d . . .
H22A H 0.2243 -0.0313 -0.1020 0.067 Uiso 1 1 calc R . .
H22B H 0.1725 -0.0548 -0.0599 0.067 Uiso 1 1 calc R . .
H22C H 0.2631 -0.0610 -0.0374 0.067 Uiso 1 1 calc R . .
C23 C 0.14967(13) 0.04739(12) 0.04675(11) 0.0351(6) Uani 1 1 d . . .
H23A H 0.1211 0.0746 0.0175 0.042 Uiso 1 1 calc R . .
C24 C 0.12791(13) 0.03928(11) 0.09998(11) 0.0317(6) Uani 1 1 d . . .
C25 C 0.06052(14) 0.07512(12) 0.11010(12) 0.0401(6) Uani 1 1 d . . .
C26 C 0.08036(16) 0.14223(12) 0.11239(13) 0.0484(7) Uani 1 1 d . . .
H26A H 0.1276 0.1492 0.1440 0.073 Uiso 1 1 calc R . .
H26B H 0.0390 0.1654 0.1216 0.073 Uiso 1 1 calc R . .
H26C H 0.0871 0.1548 0.0730 0.073 Uiso 1 1 calc R . .
C27 C -0.01015(14) 0.06375(14) 0.05709(15) 0.0585(9) Uani 1 1 d . . .
H27A H -0.0236 0.0212 0.0559 0.088 Uiso 1 1 calc R . .
H27B H 0.0009 0.0751 0.0188 0.088 Uiso 1 1 calc R . .
H27C H -0.0528 0.0878 0.0628 0.088 Uiso 1 1 calc R . .
C28 C 0.04186(19) 0.05799(16) 0.16948(16) 0.0682(10) Uani 1 1 d . . .
H28A H 0.0299 0.0151 0.1690 0.102 Uiso 1 1 calc R . .
H28B H -0.0021 0.0812 0.1738 0.102 Uiso 1 1 calc R . .
H28C H 0.0858 0.0666 0.2038 0.102 Uiso 1 1 calc R . .
C29 C 0.16858(13) -0.00188(11) 0.14148(11) 0.0319(6) Uani 1 1 d . . .
H29A H 0.1534 -0.0096 0.1776 0.038 Uiso 1 1 calc R . .
C30 C 0.25215(13) -0.07802(11) 0.23786(11) 0.0307(5) Uani 1 1 d . . .
C31 C 0.29820(13) -0.04862(11) 0.28891(11) 0.0324(6) Uani 1 1 d . . .
C32 C 0.28268(15) -0.05086(12) 0.34578(11) 0.0387(6) Uani 1 1 d . . .
C33 C 0.33915(19) -0.02765(14) 0.40473(12) 0.0527(8) Uani 1 1 d . . .
C34 C 0.41654(18) -0.06023(16) 0.41362(14) 0.0650(9) Uani 1 1 d . . .
H34A H 0.4528 -0.0449 0.4502 0.098 Uiso 1 1 calc R . .
H34B H 0.4363 -0.0530 0.3782 0.098 Uiso 1 1 calc R . .
H34C H 0.4094 -0.1034 0.4180 0.098 Uiso 1 1 calc R . .
C35 C 0.3505(2) 0.03969(15) 0.40237(15) 0.0745(11) Uani 1 1 d . . .
H35A H 0.3010 0.0599 0.3947 0.112 Uiso 1 1 calc R . .
H35B H 0.3743 0.0492 0.3697 0.112 Uiso 1 1 calc R . .
H35C H 0.3834 0.0534 0.4413 0.112 Uiso 1 1 calc R . .
C36 C 0.3114(2) -0.04158(18) 0.46150(14) 0.0783(11) Uani 1 1 d . . .
H36A H 0.2637 -0.0201 0.4590 0.117 Uiso 1 1 calc R . .
H36B H 0.3500 -0.0287 0.4979 0.117 Uiso 1 1 calc R . .
H36C H 0.3027 -0.0848 0.4637 0.117 Uiso 1 1 calc R . .
C37 C 0.21367(16) -0.07781(13) 0.34758(12) 0.0451(7) Uani 1 1 d . . .
H37A H 0.2007 -0.0784 0.3853 0.054 Uiso 1 1 calc R . .
C38 C 0.16352(15) -0.10351(12) 0.29789(12) 0.0400(6) Uani 1 1 d . . .
C39 C 0.08558(16) -0.12895(15) 0.29937(14) 0.0541(8) Uani 1 1 d . . .
C40 C 0.0764(2) -0.19355(17) 0.27360(17) 0.0762(11) Uani 1 1 d . . .
H40A H 0.0269 -0.2096 0.2753 0.114 Uiso 1 1 calc R . .
H40B H 0.1171 -0.2189 0.2979 0.114 Uiso 1 1 calc R . .
H40C H 0.0795 -0.1930 0.2313 0.114 Uiso 1 1 calc R . .
C41 C 0.02370(18) -0.0906(2) 0.2605(2) 0.0982(15) Uani 1 1 d . . .
H41A H 0.0281 -0.0496 0.2767 0.147 Uiso 1 1 calc R . .
H41B H -0.0261 -0.1071 0.2608 0.147 Uiso 1 1 calc R . .
H41C H 0.0287 -0.0899 0.2188 0.147 Uiso 1 1 calc R . .
C42 C 0.0768(2) -0.1334(2) 0.36433(17) 0.0895(13) Uani 1 1 d . . .
H42A H 0.0754 -0.0930 0.3809 0.134 Uiso 1 1 calc R . .
H42B H 0.1201 -0.1555 0.3898 0.134 Uiso 1 1 calc R . .
H42C H 0.0295 -0.1545 0.3638 0.134 Uiso 1 1 calc R . .
C43 C 0.18580(14) -0.10487(12) 0.24400(11) 0.0354(6) Uani 1 1 d . . .
H43A H 0.1542 -0.1251 0.2099 0.043 Uiso 1 1 calc R . .
C44 C 0.41435(13) -0.16508(12) 0.24908(10) 0.0323(6) Uani 1 1 d . . .
H44A H 0.4193 -0.2079 0.2609 0.039 Uiso 1 1 calc R . .
H44B H 0.3725 -0.1473 0.2636 0.039 Uiso 1 1 calc R . .
C45 C 0.48824(13) -0.13228(12) 0.27653(11) 0.0362(6) Uani 1 1 d . . .
H45A H 0.4810 -0.0890 0.2672 0.043 Uiso 1 1 calc R . .
H45B H 0.5017 -0.1369 0.3213 0.043 Uiso 1 1 calc R . .
C46 C 0.60578(13) -0.18987(11) 0.28535(11) 0.0327(6) Uani 1 1 d . . .
C47 C 0.66624(13) -0.20470(12) 0.25235(11) 0.0370(6) Uani 1 1 d . . .
H47A H 0.6931 -0.1672 0.2475 0.044 Uiso 1 1 calc R . .
H47B H 0.6403 -0.2194 0.2112 0.044 Uiso 1 1 calc R . .
C48 C 0.79822(14) -0.26281(13) 0.23793(11) 0.0394(6) Uani 1 1 d . . .
C49 C 0.82098(16) -0.31954(15) 0.22458(13) 0.0516(8) Uani 1 1 d . . .
H49A H 0.8041 -0.3539 0.2419 0.062 Uiso 1 1 calc R . .
C50 C 0.86826(19) -0.32623(18) 0.18606(15) 0.0668(10) Uani 1 1 d . . .
H50A H 0.8843 -0.3650 0.1776 0.080 Uiso 1 1 calc R . .
C51 C 0.89172(18) -0.2763(2) 0.16022(15) 0.0695(10) Uani 1 1 d . . .
H51A H 0.9237 -0.2809 0.1336 0.083 Uiso 1 1 calc R . .
C52 C 0.86924(16) -0.21970(17) 0.17265(13) 0.0587(9) Uani 1 1 d . . .
H52A H 0.8859 -0.1855 0.1548 0.070 Uiso 1 1 calc R . .
C53 C 0.82207(14) -0.21275(14) 0.21144(12) 0.0443(7) Uani 1 1 d . . .
H53A H 0.8062 -0.1738 0.2198 0.053 Uiso 1 1 calc R . .
C54 C 0.79104(13) -0.23051(12) 0.36074(11) 0.0373(6) Uani 1 1 d . . .
C55 C 0.85194(14) -0.19159(13) 0.36709(12) 0.0422(7) Uani 1 1 d . . .
H55A H 0.8673 -0.1791 0.3323 0.051 Uiso 1 1 calc R . .
C56 C 0.89065(16) -0.17069(15) 0.42430(13) 0.0555(8) Uani 1 1 d . . .
H56A H 0.9321 -0.1438 0.4284 0.067 Uiso 1 1 calc R . .
C57 C 0.86915(17) -0.18878(18) 0.47504(14) 0.0642(10) Uani 1 1 d . . .
H57A H 0.8950 -0.1737 0.5139 0.077 Uiso 1 1 calc R . .
C58 C 0.81065(17) -0.22837(17) 0.46936(13) 0.0624(9) Uani 1 1 d . . .
H58A H 0.7969 -0.2417 0.5046 0.075 Uiso 1 1 calc R . .
C59 C 0.77122(16) -0.24926(15) 0.41288(13) 0.0519(8) Uani 1 1 d . . .
H59A H 0.7303 -0.2766 0.4095 0.062 Uiso 1 1 calc R . .
C60 C 0.38829(12) -0.02179(12) 0.10080(11) 0.0319(6) Uani 1 1 d . . .
H60A H 0.3975 -0.0273 0.1452 0.038 Uiso 1 1 calc R . .
H60B H 0.3864 0.0217 0.0920 0.038 Uiso 1 1 calc R . .
C61 C 0.45170(13) -0.05083(12) 0.07908(12) 0.0348(6) Uani 1 1 d . . .
H61A H 0.4585 -0.0930 0.0930 0.042 Uiso 1 1 calc R . .
H61B H 0.4389 -0.0505 0.0341 0.042 Uiso 1 1 calc R . .
C62 C 0.58279(13) -0.03931(11) 0.14288(10) 0.0305(6) Uani 1 1 d . . .
C63 C 0.64670(13) 0.00555(11) 0.16379(11) 0.0328(6) Uani 1 1 d . . .
H63A H 0.6247 0.0432 0.1748 0.039 Uiso 1 1 calc R . .
H63B H 0.6679 0.0146 0.1290 0.039 Uiso 1 1 calc R . .
C64 C 0.78029(15) 0.05058(15) 0.24366(12) 0.0491(8) Uani 1 1 d . . .
C65 C 0.85797(18) 0.0459(2) 0.24938(17) 0.0905(14) Uani 1 1 d . . .
H65A H 0.8791 0.0081 0.2438 0.109 Uiso 1 1 calc R . .
C66 C 0.9041(3) 0.0946(3) 0.2628(2) 0.121(2) Uani 1 1 d . . .
H66A H 0.9573 0.0904 0.2675 0.145 Uiso 1 1 calc R . .
C67 C 0.8747(3) 0.1498(3) 0.26976(19) 0.1120(19) Uani 1 1 d . . .
H67A H 0.9073 0.1837 0.2785 0.134 Uiso 1 1 calc R . .
C68 C 0.7964(3) 0.1567(2) 0.26395(18) 0.0963(14) Uani 1 1 d . . .
H68A H 0.7756 0.1948 0.2689 0.116 Uiso 1 1 calc R . .
C69 C 0.75011(19) 0.10623(16) 0.25080(15) 0.0652(9) Uani 1 1 d . . .
H69A H 0.6970 0.1100 0.2467 0.078 Uiso 1 1 calc R . .
C70 C 0.68740(15) -0.02824(12) 0.29256(11) 0.0393(6) Uani 1 1 d . . .
C71 C 0.72313(19) -0.07134(14) 0.33456(13) 0.0573(8) Uani 1 1 d . . .
H71A H 0.7651 -0.0930 0.3278 0.069 Uiso 1 1 calc R . .
C72 C 0.6988(2) -0.08305(15) 0.38556(14) 0.0668(10) Uani 1 1 d . . .
H72A H 0.7237 -0.1128 0.4136 0.080 Uiso 1 1 calc R . .
C73 C 0.63847(19) -0.05182(14) 0.39597(13) 0.0562(8) Uani 1 1 d . . .
H73A H 0.6212 -0.0603 0.4309 0.067 Uiso 1 1 calc R . .
C74 C 0.60298(17) -0.00818(14) 0.35559(12) 0.0505(7) Uani 1 1 d . . .
H74A H 0.5616 0.0138 0.3630 0.061 Uiso 1 1 calc R . .
C75 C 0.62747(15) 0.00370(13) 0.30421(12) 0.0429(7) Uani 1 1 d . . .
H75A H 0.6030 0.0340 0.2767 0.051 Uiso 1 1 calc R . .
C76 C 0.35211(14) 0.03613(11) 0.25133(11) 0.0343(6) Uani 1 1 d . . .
H76A H 0.3231 0.0641 0.2705 0.041 Uiso 1 1 calc R . .
H76B H 0.3231 0.0294 0.2086 0.041 Uiso 1 1 calc R . .
C77 C 0.42992(14) 0.06135(11) 0.25403(11) 0.0350(6) Uani 1 1 d . . .
H77A H 0.4538 0.0765 0.2955 0.042 Uiso 1 1 calc R . .
H77B H 0.4629 0.0294 0.2446 0.042 Uiso 1 1 calc R . .
C78 C 0.47897(14) 0.12572(11) 0.18678(10) 0.0318(6) Uani 1 1 d . . .
C79 C 0.45920(16) 0.17493(13) 0.13984(12) 0.0439(7) Uani 1 1 d . . .
H79A H 0.4791 0.2134 0.1592 0.053 Uiso 1 1 calc R . .
H79B H 0.4031 0.1784 0.1255 0.053 Uiso 1 1 calc R . .
C80 C 0.59061(14) 0.19514(11) 0.09138(10) 0.0343(6) Uani 1 1 d . . .
C81 C 0.60742(18) 0.25116(14) 0.11850(13) 0.0553(8) Uani 1 1 d . . .
H81A H 0.5693 0.2726 0.1313 0.066 Uiso 1 1 calc R . .
C82 C 0.67877(19) 0.27575(16) 0.12692(15) 0.0668(10) Uani 1 1 d . . .
H82A H 0.6899 0.3137 0.1462 0.080 Uiso 1 1 calc R . .
C83 C 0.73333(19) 0.24582(17) 0.10775(16) 0.0684(10) Uani 1 1 d . . .
H83A H 0.7823 0.2631 0.1133 0.082 Uiso 1 1 calc R . .
C84 C 0.71779(18) 0.19054(16) 0.08038(18) 0.0721(10) Uani 1 1 d . . .
H84A H 0.7560 0.1698 0.0670 0.087 Uiso 1 1 calc R . .
C85 C 0.64641(15) 0.16523(14) 0.07241(14) 0.0521(8) Uani 1 1 d . . .
H85A H 0.6359 0.1270 0.0537 0.062 Uiso 1 1 calc R . .
C86 C 0.43572(14) 0.20742(11) 0.01647(11) 0.0338(6) Uani 1 1 d . . .
C87 C 0.41501(17) 0.26589(12) 0.02575(12) 0.0465(7) Uani 1 1 d . . .
H87A H 0.4353 0.2848 0.0639 0.056 Uiso 1 1 calc R . .
C88 C 0.36465(18) 0.29657(15) -0.02065(14) 0.0586(8) Uani 1 1 d . . .
H88A H 0.3513 0.3368 -0.0145 0.070 Uiso 1 1 calc R . .
C89 C 0.33380(17) 0.26881(16) -0.07588(13) 0.0544(8) Uani 1 1 d . . .
H89A H 0.2993 0.2900 -0.1076 0.065 Uiso 1 1 calc R . .
C90 C 0.35294(16) 0.21091(15) -0.08472(12) 0.0491(8) Uani 1 1 d . . .
H90A H 0.3305 0.1915 -0.1222 0.059 Uiso 1 1 calc R . .
C91 C 0.40492(14) 0.18035(13) -0.03932(11) 0.0379(6) Uani 1 1 d . . .
H91A H 0.4195 0.1407 -0.0464 0.046 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
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
O5 P1 C47 114.01(11) . . ?
O5 P1 C54 111.23(12) . . ?
C47 P1 C54 109.39(12) . . ?
O5 P1 C48 110.98(12) . . ?
C47 P1 C48 102.94(12) . . ?
C54 P1 C48 107.84(11) . . ?
O7 P2 C64 111.72(14) . . ?
O7 P2 C70 111.69(13) . . ?
C64 P2 C70 105.22(12) . . ?
O7 P2 C63 116.08(12) . . ?
C64 P2 C63 102.60(13) . . ?
C70 P2 C63 108.63(11) . . ?
O9 P3 C80 111.74(11) . . ?
O9 P3 C86 111.35(11) . . ?
C80 P3 C86 107.30(11) . . ?
O9 P3 C79 114.96(12) . . ?
C80 P3 C79 108.04(13) . . ?
C86 P3 C79 102.85(12) . . ?
C46 N1 C45 124.3(2) . . ?
C62 N2 C61 124.5(2) . . ?
C78 N3 C77 122.6(2) . . ?
C3 O1 C44 114.53(17) . . ?
C17 O2 C60 113.65(17) . . ?
C31 O3 C76 114.59(17) . . ?
C2 C1 C30 112.67(19) . . ?
C2 C1 C16 110.46(19) . . ?
C30 C1 C16 112.90(19) . . ?
C15 C2 C3 119.2(2) . . ?
C15 C2 C1 119.6(2) . . ?
C3 C2 C1 121.2(2) . . ?
O1 C3 C2 118.4(2) . . ?
O1 C3 C4 119.7(2) . . ?
C2 C3 C4 121.6(2) . . ?
C9 C4 C3 116.1(2) . . ?
C9 C4 C5 120.4(2) . . ?
C3 C4 C5 123.4(2) . . ?
C7 C5 C8 109.1(2) . . ?
C7 C5 C6 107.5(3) . . ?
C8 C5 C6 106.6(2) . . ?
C7 C5 C4 112.4(2) . . ?
C8 C5 C4 109.5(2) . . ?
C6 C5 C4 111.7(2) . . ?
C10 C9 C4 124.3(2) . . ?
C9 C10 C15 116.9(2) . . ?
C9 C10 C11 120.3(2) . . ?
C15 C10 C11 122.7(2) . . ?
C12 C11 C13 109.3(3) . . ?
C12 C11 C10 110.6(2) . . ?
C13 C11 C10 108.4(2) . . ?
C12 C11 C14 109.2(3) . . ?
C13 C11 C14 107.6(2) . . ?
C10 C11 C14 111.8(2) . . ?
C2 C15 C10 121.6(2) . . ?
C29 C16 C17 118.6(2) . . ?
C29 C16 C1 121.0(2) . . ?
C17 C16 C1 120.5(2) . . ?
C16 C17 O2 118.6(2) . . ?
C16 C17 C18 121.5(2) . . ?
O2 C17 C18 119.8(2) . . ?
C23 C18 C17 116.4(2) . . ?
C23 C18 C19 120.3(2) . . ?
C17 C18 C19 123.2(2) . . ?
C22 C19 C21 110.4(2) . . ?
C22 C19 C20 107.7(2) . . ?
C21 C19 C20 106.6(2) . . ?
C22 C19 C18 108.5(2) . . ?
C21 C19 C18 111.6(2) . . ?
C20 C19 C18 112.0(2) . . ?
C24 C23 C18 124.1(2) . . ?
C23 C24 C29 117.5(2) . . ?
C23 C24 C25 119.3(2) . . ?
C29 C24 C25 123.3(2) . . ?
C28 C25 C24 112.1(2) . . ?
C28 C25 C26 108.6(2) . . ?
C24 C25 C26 108.8(2) . . ?
C28 C25 C27 108.7(2) . . ?
C24 C25 C27 109.5(2) . . ?
C26 C25 C27 109.1(2) . . ?
C24 C29 C16 121.8(2) . . ?
C43 C30 C31 117.6(2) . . ?
C43 C30 C1 121.1(2) . . ?
C31 C30 C1 121.2(2) . . ?
C32 C31 O3 118.7(2) . . ?
C32 C31 C30 122.0(2) . . ?
O3 C31 C30 119.2(2) . . ?
C31 C32 C37 116.3(2) . . ?
C31 C32 C33 122.8(2) . . ?
C37 C32 C33 120.8(2) . . ?
C35 C33 C36 107.9(3) . . ?
C35 C33 C34 109.9(3) . . ?
C36 C33 C34 106.4(3) . . ?
C35 C33 C32 111.4(3) . . ?
C36 C33 C32 111.8(3) . . ?
C34 C33 C32 109.2(2) . . ?
C38 C37 C32 124.0(2) . . ?
C37 C38 C43 116.8(2) . . ?
C37 C38 C39 123.5(2) . . ?
C43 C38 C39 119.7(2) . . ?
C41 C39 C42 110.7(3) . . ?
C41 C39 C38 109.3(2) . . ?
C42 C39 C38 112.0(3) . . ?
C41 C39 C40 108.5(3) . . ?
C42 C39 C40 106.2(3) . . ?
C38 C39 C40 110.1(2) . . ?
C30 C43 C38 122.9(2) . . ?
O1 C44 C45 107.17(19) . . ?
N1 C45 C44 112.4(2) . . ?
O4 C46 N1 123.3(2) . . ?
O4 C46 C47 122.7(2) . . ?
N1 C46 C47 114.0(2) . . ?
C46 C47 P1 115.98(17) . . ?
C49 C48 C53 119.4(3) . . ?
C49 C48 P1 116.7(2) . . ?
C53 C48 P1 123.9(2) . . ?
C50 C49 C48 120.4(3) . . ?
C51 C50 C49 119.7(3) . . ?
C52 C51 C50 120.6(3) . . ?
C51 C52 C53 119.9(3) . . ?
C48 C53 C52 120.0(3) . . ?
C55 C54 C59 118.5(3) . . ?
C55 C54 P1 123.6(2) . . ?
C59 C54 P1 117.8(2) . . ?
C54 C55 C56 120.2(3) . . ?
C57 C56 C55 120.3(3) . . ?
C58 C57 C56 119.8(3) . . ?
C57 C58 C59 120.6(3) . . ?
C58 C59 C54 120.5(3) . . ?
O2 C60 C61 108.31(19) . . ?
N2 C61 C60 108.3(2) . . ?
O6 C62 N2 124.2(2) . . ?
O6 C62 C63 121.6(2) . . ?
N2 C62 C63 114.2(2) . . ?
C62 C63 P2 116.44(18) . . ?
C69 C64 C65 118.8(3) . . ?
C69 C64 P2 123.5(2) . . ?
C65 C64 P2 117.7(3) . . ?
C66 C65 C64 121.0(5) . . ?
C65 C66 C67 120.5(4) . . ?
C66 C67 C68 120.4(4) . . ?
C69 C68 C67 118.4(5) . . ?
C64 C69 C68 120.9(4) . . ?
C75 C70 C71 118.2(3) . . ?
C75 C70 P2 124.5(2) . . ?
C71 C70 P2 117.3(2) . . ?
C72 C71 C70 121.2(3) . . ?
C73 C72 C71 120.0(3) . . ?
C72 C73 C74 119.9(3) . . ?
C73 C74 C75 120.1(3) . . ?
C74 C75 C70 120.6(3) . . ?
O3 C76 C77 106.35(19) . . ?
N3 C77 C76 109.5(2) . . ?
O8 C78 N3 123.5(2) . . ?
O8 C78 C79 121.7(2) . . ?
N3 C78 C79 114.7(2) . . ?
C78 C79 P3 113.33(18) . . ?
C85 C80 C81 118.7(2) . . ?
C85 C80 P3 118.3(2) . . ?
C81 C80 P3 122.9(2) . . ?
C82 C81 C80 120.6(3) . . ?
C83 C82 C81 120.1(3) . . ?
C82 C83 C84 120.3(3) . . ?
C83 C84 C85 119.9(3) . . ?
C80 C85 C84 120.4(3) . . ?
C91 C86 C87 119.2(2) . . ?
C91 C86 P3 117.3(2) . . ?
C87 C86 P3 123.41(19) . . ?
C88 C87 C86 119.9(3) . . ?
C89 C88 C87 120.2(3) . . ?
C90 C89 C88 119.9(3) . . ?
C89 C90 C91 120.4(3) . . ?
C90 C91 C86 120.2(3) . . ?
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
P1 O5 1.4833(19) . ?
P1 C47 1.797(3) . ?
P1 C54 1.809(3) . ?
P1 C48 1.814(3) . ?
P2 O7 1.487(2) . ?
P2 C64 1.798(3) . ?
P2 C70 1.803(3) . ?
P2 C63 1.807(2) . ?
P3 O9 1.4872(18) . ?
P3 C80 1.798(3) . ?
P3 C86 1.804(2) . ?
P3 C79 1.812(3) . ?
N1 C46 1.336(3) . ?
N1 C45 1.444(3) . ?
N2 C62 1.329(3) . ?
N2 C61 1.451(3) . ?
N3 C78 1.327(3) . ?
N3 C77 1.449(3) . ?
O1 C3 1.397(3) . ?
O1 C44 1.438(3) . ?
O2 C17 1.400(3) . ?
O2 C60 1.439(3) . ?
O3 C31 1.401(3) . ?
O3 C76 1.439(3) . ?
O4 C46 1.225(3) . ?
O6 C62 1.236(3) . ?
O8 C78 1.230(3) . ?
C1 C2 1.536(3) . ?
C1 C30 1.537(3) . ?
C1 C16 1.537(3) . ?
C2 C15 1.387(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.402(3) . ?
C4 C9 1.396(3) . ?
C4 C5 1.545(3) . ?
C5 C7 1.523(4) . ?
C5 C8 1.523(4) . ?
C5 C6 1.541(4) . ?
C9 C10 1.391(4) . ?
C10 C15 1.394(4) . ?
C10 C11 1.534(3) . ?
C11 C12 1.523(5) . ?
C11 C13 1.529(4) . ?
C11 C14 1.536(4) . ?
C16 C29 1.396(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.409(3) . ?
C18 C23 1.388(3) . ?
C18 C19 1.550(3) . ?
C19 C22 1.527(4) . ?
C19 C21 1.539(3) . ?
C19 C20 1.541(4) . ?
C23 C24 1.384(3) . ?
C24 C29 1.385(3) . ?
C24 C25 1.532(3) . ?
C25 C28 1.529(4) . ?
C25 C26 1.538(4) . ?
C25 C27 1.538(4) . ?
C30 C43 1.388(3) . ?
C30 C31 1.406(3) . ?
C31 C32 1.399(3) . ?
C32 C37 1.403(4) . ?
C32 C33 1.551(4) . ?
C33 C35 1.519(4) . ?
C33 C36 1.540(4) . ?
C33 C34 1.551(4) . ?
C37 C38 1.380(4) . ?
C38 C43 1.392(3) . ?
C38 C39 1.537(4) . ?
C39 C41 1.504(4) . ?
C39 C42 1.534(4) . ?
C39 C40 1.549(5) . ?
C44 C45 1.515(3) . ?
C46 C47 1.524(3) . ?
C48 C49 1.390(4) . ?
C48 C53 1.392(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.379(5) . ?
C51 C52 1.379(5) . ?
C52 C53 1.394(4) . ?
C54 C55 1.386(4) . ?
C54 C59 1.394(4) . ?
C55 C56 1.391(4) . ?
C56 C57 1.376(4) . ?
C57 C58 1.364(5) . ?
C58 C59 1.381(4) . ?
C60 C61 1.516(3) . ?
C62 C63 1.514(3) . ?
C64 C69 1.384(4) . ?
C64 C65 1.390(4) . ?
C65 C66 1.359(6) . ?
C66 C67 1.369(7) . ?
C67 C68 1.404(7) . ?
C68 C69 1.391(5) . ?
C70 C75 1.386(4) . ?
C70 C71 1.392(4) . ?
C71 C72 1.374(5) . ?
C72 C73 1.373(5) . ?
C73 C74 1.379(4) . ?
C74 C75 1.384(4) . ?
C76 C77 1.511(3) . ?
C78 C79 1.509(3) . ?
C80 C85 1.377(4) . ?
C80 C81 1.392(4) . ?
C81 C82 1.376(4) . ?
C82 C83 1.361(5) . ?
C83 C84 1.378(5) . ?
C84 C85 1.384(4) . ?
C86 C91 1.387(3) . ?
C86 C87 1.389(4) . ?
C87 C88 1.385(4) . ?
C88 C89 1.383(4) . ?
C89 C90 1.366(4) . ?
C90 C91 1.385(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21429784
