#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:57:21 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/56/4135615.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_4135615
loop_
_publ_author_name
'Vilela, Sérgio M F'
'Navarro, Jorge A. R.'
'Barbosa, Paula'
'Mendes, Ricardo F.'
'Pérez-Sánchez, Germán'
'Nowell, Harriott'
'Ananias, Duarte'
'Figueiredo, Filipe'
'Gomes, José R B'
'Tomé, João P C'
'Paz, Filipe A Almeida'
_publ_section_title
;
 Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1365
_journal_page_last               1376
_journal_paper_doi               10.1021/jacs.0c10421
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C36 H45 O9 P3, H2 O'
_chemical_formula_sum            'C36 H47 O10 P3'
_chemical_formula_weight         732.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '26 November 2019'
_audit_creation_method           'SHELXL-2018/3, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 96.497(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2203(10)
_cell_length_b                   14.5145(13)
_cell_length_c                   23.220(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.30
_cell_volume                     3757.3(6)
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_collection       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'ω / φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57874
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.7013
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1391P)²+7.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5196
_reflns_number_total             6850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c10421_si_002.cif
_cod_data_source_block           L'
_cod_original_cell_volume        3757.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135615
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.989
_exptl_absorpt_special_details
;
?
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.12835(10) 1.29179(7) 0.34336(5) 0.0414(3) Uani 1 1 d . . . . .
P2 P 0.28287(11) 0.51398(8) 0.08787(4) 0.0418(3) Uani 1 1 d . . . . .
P3 P 0.35605(11) 0.52797(8) 0.63995(4) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.0164(3) 1.3158(2) 0.36544(19) 0.0653(10) Uani 1 1 d . . . . .
O2 O 0.1309(6) 1.3162(3) 0.27946(19) 0.110(2) Uani 1 1 d D . . . .
O3 O 0.2400(3) 1.3398(2) 0.3755(2) 0.0817(13) Uani 1 1 d D . . . .
O4 O 0.1677(4) 0.5137(3) 0.05178(16) 0.0747(12) Uani 1 1 d . . . . .
O5 O 0.3758(3) 0.5558(3) 0.04937(14) 0.0625(10) Uani 1 1 d D . . . .
O6 O 0.3322(5) 0.4180(2) 0.10938(15) 0.0764(12) Uani 1 1 d D . . . .
O7 O 0.3997(3) 0.5938(2) 0.69174(12) 0.0499(8) Uani 1 1 d D . . . .
O8 O 0.2295(3) 0.5080(3) 0.65967(14) 0.0601(9) Uani 1 1 d D . . . .
O9 O 0.4337(4) 0.4492(3) 0.63276(14) 0.0688(11) Uani 1 1 d . . . . .
C1 C 0.0792(7) 1.3928(6) 0.2463(3) 0.107(3) Uani 1 1 d D U . . .
H1A H -0.005349 1.400374 0.253890 0.128 Uiso 1 1 calc R U . . .
H1B H 0.122996 1.449730 0.259146 0.128 Uiso 1 1 calc R U . . .
C2 C 0.0834(7) 1.3808(7) 0.1859(3) 0.123(3) Uani 1 1 d D U . . .
H2A H 0.025101 1.333715 0.171285 0.185 Uiso 1 1 calc R U . . .
H2B H 0.164108 1.361233 0.178982 0.185 Uiso 1 1 calc R U . . .
H2C H 0.063849 1.439194 0.165874 0.185 Uiso 1 1 calc R U . . .
C3 C 0.2353(7) 1.4263(5) 0.4057(4) 0.104(2) Uani 1 1 d D U . . .
H3A H 0.318985 1.448644 0.413111 0.125 Uiso 1 1 calc R U . . .
H3B H 0.192485 1.470103 0.377904 0.125 Uiso 1 1 calc R U . . .
C4 C 0.1836(12) 1.4363(9) 0.4590(4) 0.173(5) Uani 1 1 d D U . . .
H4A H 0.218851 1.390615 0.487052 0.260 Uiso 1 1 calc R U . . .
H4B H 0.096748 1.426686 0.452004 0.260 Uiso 1 1 calc R U . . .
H4C H 0.199984 1.498366 0.474552 0.260 Uiso 1 1 calc R U . . .
C5 C 0.4996(4) 0.5705(4) 0.0710(2) 0.0640(14) Uani 1 1 d D U . . .
H5A H 0.518908 0.536919 0.107981 0.077 Uiso 1 1 calc R U . . .
H5B H 0.551852 0.546587 0.042805 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5207(5) 0.6663(4) 0.0800(3) 0.0837(19) Uani 1 1 d D U . . .
H6A H 0.457754 0.692460 0.101019 0.126 Uiso 1 1 calc R U . . .
H6B H 0.520053 0.697269 0.042405 0.126 Uiso 1 1 calc R U . . .
H6C H 0.598989 0.675331 0.102630 0.126 Uiso 1 1 calc R U . . .
C7 C 0.3493(11) 0.3460(5) 0.0671(3) 0.123(3) Uani 1 1 d D U . . .
H7A H 0.280676 0.346705 0.036276 0.147 Uiso 1 1 calc R U . . .
H7B H 0.422968 0.359293 0.048829 0.147 Uiso 1 1 calc R U . . .
C8 C 0.3587(16) 0.2592(6) 0.0921(5) 0.194(6) Uani 1 1 d D U . . .
H8A H 0.291661 0.249384 0.115046 0.292 Uiso 1 1 calc R U . . .
H8B H 0.434597 0.254612 0.117394 0.292 Uiso 1 1 calc R U . . .
H8C H 0.356589 0.212386 0.061644 0.292 Uiso 1 1 calc R U . . .
C9 C 0.1427(8) 0.4523(6) 0.6238(3) 0.115(3) Uani 1 1 d D U . . .
H9A H 0.098606 0.492405 0.594129 0.138 Uiso 1 1 calc R U . . .
H9B H 0.186208 0.405502 0.603286 0.138 Uiso 1 1 calc R U . . .
C10 C 0.0580(8) 0.4067(7) 0.6554(4) 0.125(3) Uani 1 1 d D U . . .
H10A H 0.025437 0.450633 0.681614 0.187 Uiso 1 1 calc R U . . .
H10B H 0.097925 0.356216 0.678121 0.187 Uiso 1 1 calc R U . . .
H10C H -0.007363 0.381805 0.628331 0.187 Uiso 1 1 calc R U . . .
C11 C 0.5245(5) 0.6259(5) 0.6944(3) 0.0708(15) Uani 1 1 d D U . . .
H11A H 0.535104 0.663505 0.659783 0.085 Uiso 1 1 calc R U . . .
H11B H 0.579563 0.572535 0.695233 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5525(5) 0.6820(4) 0.7476(3) 0.0630(13) Uani 1 1 d D U . . .
H12A H 0.526912 0.648841 0.780861 0.094 Uiso 1 1 calc R U . . .
H12B H 0.510038 0.740991 0.742973 0.094 Uiso 1 1 calc R U . . .
H12C H 0.639125 0.693216 0.754162 0.094 Uiso 1 1 calc R U . . .
C13 C 0.1645(3) 1.1715(3) 0.34619(16) 0.0336(8) Uani 1 1 d . . . . .
C14 C 0.2251(4) 1.1291(3) 0.30464(17) 0.0398(9) Uani 1 1 d . . . . .
H14 H 0.248459 1.164152 0.273253 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2518(4) 1.0357(3) 0.30852(17) 0.0382(9) Uani 1 1 d . . . . .
H15 H 0.293575 1.007732 0.279720 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2184(3) 0.9825(3) 0.35395(15) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.1579(4) 1.0263(3) 0.39565(17) 0.0376(9) Uani 1 1 d . . . . .
H17 H 0.134520 0.991636 0.427207 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1314(4) 1.1197(3) 0.39169(18) 0.0388(9) Uani 1 1 d . . . . .
H18 H 0.090235 1.148165 0.420515 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2436(3) 0.8822(3) 0.35703(16) 0.0346(8) Uani 1 1 d . . . . .
C20 C 0.2601(4) 0.8364(3) 0.41090(16) 0.0357(9) Uani 1 1 d . . . . .
H20 H 0.253991 0.870049 0.445546 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2851(4) 0.7431(3) 0.41392(16) 0.0401(10) Uani 1 1 d . . . . .
C22 C 0.2944(4) 0.6930(3) 0.36308(16) 0.0402(10) Uani 1 1 d . . . . .
H22 H 0.313967 0.629345 0.365321 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2749(4) 0.7363(3) 0.30891(16) 0.0364(9) Uani 1 1 d . . . . .
C24 C 0.2498(3) 0.8306(3) 0.30683(16) 0.0345(8) Uani 1 1 d . . . . .
H24 H 0.236624 0.860332 0.270212 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2790(4) 0.6815(3) 0.25515(15) 0.0345(8) Uani 1 1 d . . . . .
C26 C 0.1990(4) 0.6997(3) 0.20594(16) 0.0366(9) Uani 1 1 d . . . . .
H26 H 0.142300 0.748107 0.206761 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2012(4) 0.6482(3) 0.15609(16) 0.0365(9) Uani 1 1 d . . . . .
H27 H 0.145726 0.661255 0.123114 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2835(4) 0.5777(3) 0.15371(16) 0.0357(9) Uani 1 1 d . . . . .
C29 C 0.3653(4) 0.5598(3) 0.20261(17) 0.0401(9) Uani 1 1 d . . . . .
H29 H 0.423357 0.512425 0.201325 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3618(4) 0.6105(3) 0.25256(16) 0.0384(9) Uani 1 1 d . . . . .
H30 H 0.416705 0.596887 0.285691 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3029(4) 0.6934(3) 0.47070(16) 0.0424(10) Uani 1 1 d . . . . .
C32 C 0.2259(4) 0.7072(3) 0.51274(17) 0.0415(10) Uani 1 1 d . . . . .
H32 H 0.162801 0.750835 0.505998 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2394(4) 0.6582(3) 0.56440(17) 0.0418(10) Uani 1 1 d . . . . .
H33 H 0.184715 0.667151 0.592273 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3340(4) 0.5957(3) 0.57516(16) 0.0439(10) Uani 1 1 d . . . . .
C35 C 0.4125(4) 0.5832(3) 0.53358(17) 0.0507(12) Uani 1 1 d . . . . .
H35 H 0.477597 0.541356 0.540906 0.061 Uiso 1 1 calc R U . . .
C36 C 0.3971(4) 0.6307(3) 0.48187(17) 0.0501(12) Uani 1 1 d . . . . .
H36 H 0.450880 0.620756 0.453670 0.060 Uiso 1 1 calc R U . . .
O1W O -0.0050(4) 0.1257(3) 0.51435(19) 0.0629(14) Uani 0.855(9) 1 d . . P . .
O2W O 0.0616(17) 0.3036(14) 0.5084(9) 0.045(7) Uani 0.145(9) 1 d . . P . .
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'
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
O1 P1 O2 113.5(3) . . ?
O1 P1 O3 114.0(2) . . ?
O2 P1 O3 105.1(3) . . ?
O1 P1 C13 115.0(2) . . ?
O2 P1 C13 103.4(2) . . ?
O3 P1 C13 104.69(19) . . ?
O4 P2 O6 116.1(3) . . ?
O4 P2 O5 106.0(2) . . ?
O6 P2 O5 107.0(2) . . ?
O4 P2 C28 114.2(2) . . ?
O6 P2 C28 102.80(18) . . ?
O5 P2 C28 110.40(19) . . ?
O9 P3 O8 117.4(2) . . ?
O9 P3 O7 115.2(2) . . ?
O8 P3 O7 95.95(18) . . ?
O9 P3 C34 111.22(19) . . ?
O8 P3 C34 107.7(2) . . ?
O7 P3 C34 108.1(2) . . ?
C1 O2 P1 130.4(5) . . ?
C3 O3 P1 123.7(4) . . ?
C5 O5 P2 122.4(3) . . ?
C7 O6 P2 119.5(4) . . ?
C11 O7 P3 116.0(3) . . ?
C9 O8 P3 120.4(4) . . ?
C2 C1 O2 112.2(7) . . ?
C2 C1 H1A 109.2 . . ?
O2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
O2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 O3 123.3(8) . . ?
C4 C3 H3A 106.5 . . ?
O3 C3 H3A 106.5 . . ?
C4 C3 H3B 106.5 . . ?
O3 C3 H3B 106.5 . . ?
H3A C3 H3B 106.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 O5 109.6(4) . . ?
C6 C5 H5A 109.8 . . ?
O5 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
O5 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 O6 112.2(7) . . ?
C8 C7 H7A 109.2 . . ?
O6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
O6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 O8 113.9(6) . . ?
C10 C9 H9A 108.8 . . ?
O8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
O8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 C12 108.7(4) . . ?
O7 C11 H11A 109.9 . . ?
C12 C11 H11A 110.0 . . ?
O7 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
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 . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P1 118.7(3) . . ?
C14 C13 P1 122.3(3) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 C19 121.0(3) . . ?
C17 C16 C19 121.2(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C16 121.0(3) . . ?
C20 C19 C16 120.7(3) . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 C31 121.5(3) . . ?
C22 C21 C31 118.6(4) . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C25 121.4(3) . . ?
C22 C23 C25 119.9(3) . . ?
C19 C24 C23 121.8(3) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C30 C25 C26 118.3(3) . . ?
C30 C25 C23 121.1(3) . . ?
C26 C25 C23 120.6(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 P2 118.7(3) . . ?
C29 C28 P2 122.4(3) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 C21 121.3(3) . . ?
C36 C31 C21 120.0(4) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 P3 118.2(3) . . ?
C33 C34 P3 122.5(3) . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
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 O1 1.452(3) . ?
P1 O2 1.529(4) . ?
P1 O3 1.549(4) . ?
P1 C13 1.792(4) . ?
P2 O4 1.458(4) . ?
P2 O6 1.560(4) . ?
P2 O5 1.570(4) . ?
P2 C28 1.786(4) . ?
P3 O9 1.459(3) . ?
P3 O8 1.568(4) . ?
P3 O7 1.570(3) . ?
P3 C34 1.791(4) . ?
O2 C1 1.437(7) . ?
O3 C3 1.441(6) . ?
O5 C5 1.438(5) . ?
O6 C7 1.461(6) . ?
O7 C11 1.470(6) . ?
O8 C9 1.453(6) . ?
C1 C2 1.419(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.434(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.422(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.386(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.428(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.482(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.382(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(5) . ?
C16 C19 1.482(5) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.394(5) . ?
C19 C20 1.410(5) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(5) . ?
C21 C31 1.496(5) . ?
C22 C23 1.401(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(6) . ?
C23 C25 1.485(5) . ?
C24 H24 0.9500 . ?
C25 C30 1.394(5) . ?
C25 C26 1.396(5) . ?
C26 C27 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(6) . ?
C29 C30 1.378(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 C36 1.397(6) . ?
C32 C33 1.387(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(6) . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O1 0.98 2.65 3.222(11) 117.3 . yes
C18 H18 O1W 0.95 2.55 3.384(6) 146.0 1_565 yes
C33 H33 O1 0.95 2.57 3.478(5) 159.3 3_576 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 C1 35.5(8) . . . . ?
O3 P1 O2 C1 -89.7(7) . . . . ?
C13 P1 O2 C1 160.7(7) . . . . ?
O1 P1 O3 C3 -25.5(7) . . . . ?
O2 P1 O3 C3 99.4(6) . . . . ?
C13 P1 O3 C3 -152.0(6) . . . . ?
O4 P2 O5 C5 177.6(4) . . . . ?
O6 P2 O5 C5 -57.8(4) . . . . ?
C28 P2 O5 C5 53.4(4) . . . . ?
O4 P2 O6 C7 56.6(7) . . . . ?
O5 P2 O6 C7 -61.6(6) . . . . ?
C28 P2 O6 C7 -177.9(6) . . . . ?
O9 P3 O7 C11 51.0(4) . . . . ?
O8 P3 O7 C11 175.1(3) . . . . ?
C34 P3 O7 C11 -74.1(4) . . . . ?
O9 P3 O8 C9 -61.6(6) . . . . ?
O7 P3 O8 C9 176.0(5) . . . . ?
C34 P3 O8 C9 64.8(6) . . . . ?
P1 O2 C1 C2 -169.0(7) . . . . ?
P1 O3 C3 C4 71.0(11) . . . . ?
P2 O5 C5 C6 -106.5(5) . . . . ?
P2 O6 C7 C8 -162.1(10) . . . . ?
P3 O8 C9 C10 154.0(7) . . . . ?
P3 O7 C11 C12 -176.4(3) . . . . ?
O1 P1 C13 C18 -34.0(4) . . . . ?
O2 P1 C13 C18 -158.3(4) . . . . ?
O3 P1 C13 C18 91.9(4) . . . . ?
O1 P1 C13 C14 146.5(4) . . . . ?
O2 P1 C13 C14 22.2(4) . . . . ?
O3 P1 C13 C14 -87.7(4) . . . . ?
C18 C13 C14 C15 0.2(6) . . . . ?
P1 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C14 C15 C16 C19 178.0(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C19 C16 C17 C18 -178.1(4) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
P1 C13 C18 C17 -179.9(3) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C15 C16 C19 C24 -28.9(6) . . . . ?
C17 C16 C19 C24 149.5(4) . . . . ?
C15 C16 C19 C20 152.0(4) . . . . ?
C17 C16 C19 C20 -29.6(6) . . . . ?
C24 C19 C20 C21 1.8(6) . . . . ?
C16 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C19 C20 C21 C31 180.0(4) . . . . ?
C20 C21 C22 C23 -1.9(7) . . . . ?
C31 C21 C22 C23 178.1(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C21 C22 C23 C25 -177.0(4) . . . . ?
C20 C19 C24 C23 -1.7(6) . . . . ?
C16 C19 C24 C23 179.2(4) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C25 C23 C24 C19 178.8(4) . . . . ?
C24 C23 C25 C30 143.4(4) . . . . ?
C22 C23 C25 C30 -37.7(6) . . . . ?
C24 C23 C25 C26 -37.1(6) . . . . ?
C22 C23 C25 C26 141.8(4) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C23 C25 C26 C27 -179.1(4) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C26 C27 C28 P2 -179.5(3) . . . . ?
O4 P2 C28 C27 -25.3(4) . . . . ?
O6 P2 C28 C27 -152.0(3) . . . . ?
O5 P2 C28 C27 94.1(4) . . . . ?
O4 P2 C28 C29 155.7(4) . . . . ?
O6 P2 C28 C29 29.0(4) . . . . ?
O5 P2 C28 C29 -84.9(4) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
P2 C28 C29 C30 -179.7(3) . . . . ?
C28 C29 C30 C25 -1.3(7) . . . . ?
C26 C25 C30 C29 0.4(6) . . . . ?
C23 C25 C30 C29 179.9(4) . . . . ?
C20 C21 C31 C32 45.1(7) . . . . ?
C22 C21 C31 C32 -134.9(5) . . . . ?
C20 C21 C31 C36 -136.0(5) . . . . ?
C22 C21 C31 C36 44.0(7) . . . . ?
C36 C31 C32 C33 -1.6(7) . . . . ?
C21 C31 C32 C33 177.2(4) . . . . ?
C31 C32 C33 C34 1.7(7) . . . . ?
C32 C33 C34 C35 -0.5(7) . . . . ?
C32 C33 C34 P3 -178.6(4) . . . . ?
O9 P3 C34 C35 -16.7(5) . . . . ?
O8 P3 C34 C35 -146.6(4) . . . . ?
O7 P3 C34 C35 110.7(4) . . . . ?
O9 P3 C34 C33 161.5(4) . . . . ?
O8 P3 C34 C33 31.5(5) . . . . ?
O7 P3 C34 C33 -71.1(4) . . . . ?
C33 C34 C35 C36 -0.8(8) . . . . ?
P3 C34 C35 C36 177.4(4) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C32 C31 C36 C35 0.3(8) . . . . ?
C21 C31 C36 C35 -178.6(5) . . . . ?
