#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/40/4314018.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_4314018
loop_
_publ_author_name
'Sai P. Shum'
'Stephen D. Pastor'
'Anthony D. DeBellis'
'Paul A. Odorisio'
'Lilibeth Burke'
'Frank H. Clarke'
'Grety Rihs'
'Bogdan Piatek'
'Ronald K. Rodebaugh'
_publ_section_title
;
 Sterically Congested Tripodal Phosphites: Conformational Analysis,
 Solid-State Polymorphism, Metal Complexation, and Application to the
 Asymmetric Hydrosilation of Ketones1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5097
_journal_page_last               5106
_journal_paper_doi               10.1021/ic030099l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C90 H132 N O9 P3'
_chemical_formula_weight         1464.88
_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
_cell_angle_alpha                116.230(10)
_cell_angle_beta                 100.150(10)
_cell_angle_gamma                91.070(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4930(10)
_cell_length_b                   19.701(2)
_cell_length_c                   21.027(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     4542.3(9)
_computing_cell_refinement       cad4
_computing_data_collection       cad4
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9672
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       cube
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.970
_refine_ls_goodness_of_fit_obs   2.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.969
_refine_ls_restrained_S_obs      2.068
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_obs          0.0748
_refine_ls_shift/esd_max         1.213
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2398
_refine_ls_wR_factor_obs         0.2330
_reflns_number_observed          8103
_reflns_number_total             9336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030099l_1.cif
_cod_data_source_block           artm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4542.3(7)
_cod_database_code               4314018
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P1 P 0.11709(10) 0.66974(7) 0.57113(7) 0.0560(4) Uani 1 d . .
P2 P -0.24265(12) 0.89891(8) 0.44219(8) 0.0684(5) Uani 1 d . .
P3 P -0.18032(12) 0.98512(8) 0.85005(8) 0.0722(5) Uani 1 d . .
O4 O 0.1204(3) 0.7568(2) 0.5900(2) 0.0689(10) Uani 1 d . .
O5 O 0.2337(2) 0.6575(2) 0.6111(2) 0.0537(8) Uani 1 d . .
O6 O 0.0371(2) 0.6717(2) 0.6263(2) 0.0517(8) Uani 1 d . .
O7 O -0.2251(3) 0.8861(2) 0.5123(2) 0.0750(11) Uani 1 d . .
O8 O -0.3649(3) 0.8591(2) 0.3953(2) 0.0642(10) Uani 1 d . .
O9 O -0.1673(3) 0.8335(2) 0.3983(2) 0.0644(10) Uani 1 d . .
O10 O -0.2095(3) 0.9319(2) 0.7668(2) 0.0884(12) Uani 1 d . .
O11 O -0.0725(3) 1.0360(2) 0.8514(2) 0.0629(9) Uani 1 d . .
O12 O -0.2677(3) 1.0464(2) 0.8660(2) 0.0653(9) Uani 1 d . .
N13 N -0.0592(4) 0.8664(2) 0.6199(2) 0.0667(12) Uani 1 d . .
C14 C 0.0593(5) 0.8810(3) 0.6419(4) 0.081(2) Uani 1 d . .
H14A H 0.0775(5) 0.9295(3) 0.6851(4) 0.097 Uiso 1 calc R .
H14B H 0.0876(5) 0.8863(3) 0.6040(4) 0.097 Uiso 1 calc R .
C15 C 0.1197(5) 0.8205(3) 0.6578(3) 0.077(2) Uani 1 d . .
H15A H 0.1941(5) 0.8413(3) 0.6842(3) 0.092 Uiso 1 calc R .
H15B H 0.0824(5) 0.8052(3) 0.6869(3) 0.092 Uiso 1 calc R .
C16 C 0.2746(4) 0.6829(3) 0.6851(2) 0.0505(12) Uani 1 d . .
C17 C 0.2158(4) 0.6580(3) 0.7228(2) 0.0490(12) Uani 1 d . .
C18 C 0.2574(4) 0.6831(3) 0.7965(3) 0.0592(14) Uani 1 d . .
H18 H 0.2183(4) 0.6682(3) 0.8228(3) 0.071 Uiso 1 calc R .
C19 C 0.3542(4) 0.7291(3) 0.8311(3) 0.0646(15) Uani 1 d . .
C20 C 0.4120(4) 0.7476(3) 0.7898(3) 0.0678(15) Uani 1 d . .
H20 H 0.4792(4) 0.7770(3) 0.8128(3) 0.081 Uiso 1 calc R .
C21 C 0.3772(4) 0.7257(3) 0.7171(3) 0.0548(13) Uani 1 d . .
C22 C 0.4516(4) 0.7430(3) 0.6732(3) 0.069(2) Uani 1 d . .
C23 C 0.5638(5) 0.7846(5) 0.7206(4) 0.111(3) Uani 1 d . .
H23A H 0.5537(5) 0.8316(5) 0.7599(4) 0.166 Uiso 1 calc R .
H23B H 0.6071(5) 0.7950(5) 0.6918(4) 0.166 Uiso 1 calc R .
H23C H 0.6006(5) 0.7531(5) 0.7396(4) 0.166 Uiso 1 calc R .
C24 C 0.3999(6) 0.7962(5) 0.6441(5) 0.114(3) Uani 1 d . .
H24A H 0.3881(6) 0.8423(5) 0.6838(5) 0.171 Uiso 1 calc R .
H24B H 0.3313(6) 0.7717(5) 0.6117(5) 0.171 Uiso 1 calc R .
H24C H 0.4481(6) 0.8080(5) 0.6187(5) 0.171 Uiso 1 calc R .
C25 C 0.4732(6) 0.6694(4) 0.6118(4) 0.114(3) Uani 1 d . .
H25A H 0.5061(6) 0.6372(4) 0.6314(4) 0.172 Uiso 1 calc R .
H25B H 0.5217(6) 0.6811(4) 0.5864(4) 0.172 Uiso 1 calc R .
H25C H 0.4054(6) 0.6436(4) 0.5788(4) 0.172 Uiso 1 calc R .
C26 C 0.3953(5) 0.7597(4) 0.9132(3) 0.085(2) Uani 1 d . .
C27 C 0.3397(11) 0.8246(9) 0.9509(5) 0.258(8) Uani 1 d . .
H27A H 0.2622(11) 0.8117(9) 0.9331(5) 0.386 Uiso 1 calc R .
H27B H 0.3633(11) 0.8663(9) 0.9429(5) 0.386 Uiso 1 calc R .
H27C H 0.3566(11) 0.8390(9) 1.0019(5) 0.386 Uiso 1 calc R .
C28 C 0.5135(6) 0.7710(8) 0.9364(5) 0.206(6) Uani 1 d . .
H28A H 0.5435(6) 0.7248(8) 0.9095(5) 0.309 Uiso 1 calc R .
H28B H 0.5327(6) 0.7846(8) 0.9872(5) 0.309 Uiso 1 calc R .
H28C H 0.5427(6) 0.8110(8) 0.9280(5) 0.309 Uiso 1 calc R .
C29 C 0.3532(11) 0.7088(8) 0.9426(5) 0.222(6) Uani 1 d . .
H29A H 0.3829(11) 0.6609(8) 0.9228(5) 0.333 Uiso 1 calc R .
H29B H 0.2748(11) 0.7004(8) 0.9291(5) 0.333 Uiso 1 calc R .
H29C H 0.3753(11) 0.7329(8) 0.9944(5) 0.333 Uiso 1 calc R .
C30 C 0.1163(3) 0.6024(3) 0.6874(2) 0.0461(12) Uani 1 d . .
C31 C 0.0284(4) 0.6100(2) 0.6417(2) 0.0444(12) Uani 1 d . .
C32 C -0.0696(4) 0.5610(3) 0.6139(2) 0.0470(12) Uani 1 d . .
C33 C -0.0709(4) 0.5020(3) 0.6328(3) 0.0562(13) Uani 1 d . .
H33 H -0.1344(4) 0.4684(3) 0.6153(3) 0.067 Uiso 1 calc R .
C34 C 0.0167(4) 0.4895(3) 0.6765(3) 0.0557(13) Uani 1 d . .
C35 C 0.1084(4) 0.5414(3) 0.7040(3) 0.0556(13) Uani 1 d . .
H35 H 0.1670(4) 0.5358(3) 0.7347(3) 0.067 Uiso 1 calc R .
C36 C -0.1702(4) 0.5720(3) 0.5677(3) 0.0539(13) Uani 1 d . .
C37 C -0.2677(4) 0.5140(3) 0.5502(3) 0.076(2) Uani 1 d . .
H37A H -0.3291(4) 0.5228(3) 0.5212(3) 0.114 Uiso 1 calc R .
H37B H -0.2864(4) 0.5193(3) 0.5944(3) 0.114 Uiso 1 calc R .
H37C H -0.2486(4) 0.4635(3) 0.5238(3) 0.114 Uiso 1 calc R .
C38 C -0.1447(5) 0.5636(4) 0.4954(3) 0.075(2) Uani 1 d . .
H38A H -0.2086(5) 0.5707(4) 0.4671(3) 0.112 Uiso 1 calc R .
H38B H -0.1238(5) 0.5137(4) 0.4690(3) 0.112 Uiso 1 calc R .
H38C H -0.0860(5) 0.6012(4) 0.5051(3) 0.112 Uiso 1 calc R .
C39 C -0.2066(4) 0.6507(3) 0.6087(3) 0.072(2) Uani 1 d . .
H39A H -0.2698(4) 0.6570(3) 0.5792(3) 0.108 Uiso 1 calc R .
H39B H -0.1484(4) 0.6891(3) 0.6196(3) 0.108 Uiso 1 calc R .
H39C H -0.2245(4) 0.6554(3) 0.6529(3) 0.108 Uiso 1 calc R .
C40 C 0.0126(4) 0.4201(3) 0.6906(3) 0.069(2) Uani 1 d . .
C41 C 0.0698(8) 0.3589(4) 0.6367(5) 0.123(3) Uani 1 d . .
H41A H 0.0314(8) 0.3447(4) 0.5882(5) 0.185 Uiso 1 calc R .
H41B H 0.0700(8) 0.3150(4) 0.6455(5) 0.185 Uiso 1 calc R .
H41C H 0.1437(8) 0.3786(4) 0.6429(5) 0.185 Uiso 1 calc R .
C42 C -0.1036(6) 0.3877(5) 0.6809(7) 0.170(5) Uani 1 d . .
H42A H -0.1437(6) 0.3764(5) 0.6334(7) 0.255 Uiso 1 calc R .
H42B H -0.1384(6) 0.4243(5) 0.7167(7) 0.255 Uiso 1 calc R .
H42C H -0.1022(6) 0.3419(5) 0.6866(7) 0.255 Uiso 1 calc R .
C43 C 0.0781(9) 0.4377(5) 0.7655(4) 0.147(4) Uani 1 d . .
H43A H 0.0737(9) 0.3930(5) 0.7728(4) 0.220 Uiso 1 calc R .
H43B H 0.0485(9) 0.4780(5) 0.8018(4) 0.220 Uiso 1 calc R .
H43C H 0.1531(9) 0.4533(5) 0.7692(4) 0.220 Uiso 1 calc R .
C44 C -0.1005(4) 0.8074(3) 0.5460(3) 0.065(2) Uani 1 d . .
H44A H -0.0973(4) 0.7579(3) 0.5454(3) 0.079 Uiso 1 calc R .
H44B H -0.0532(4) 0.8103(3) 0.5151(3) 0.079 Uiso 1 calc R .
C45 C -0.2149(5) 0.8135(3) 0.5154(3) 0.074(2) Uani 1 d . .
H45A H -0.2379(5) 0.7719(3) 0.4670(3) 0.089 Uiso 1 calc R .
H45B H -0.2631(5) 0.8089(3) 0.5451(3) 0.089 Uiso 1 calc R .
C46 C -0.4034(4) 0.7830(3) 0.3706(3) 0.0586(14) Uani 1 d . .
C47 C -0.3547(4) 0.7272(3) 0.3194(3) 0.0551(13) Uani 1 d . .
C48 C -0.3869(4) 0.6516(3) 0.2986(3) 0.069(2) Uani 1 d . .
H48 H -0.3552(4) 0.6140(3) 0.2643(3) 0.083 Uiso 1 calc R .
C49 C -0.4660(4) 0.6301(3) 0.3277(4) 0.071(2) Uani 1 d . .
C50 C -0.5185(4) 0.6872(4) 0.3725(3) 0.072(2) Uani 1 d . .
H50 H -0.5754(4) 0.6733(4) 0.3890(3) 0.086 Uiso 1 calc R .
C51 C -0.4921(4) 0.7646(4) 0.3949(3) 0.067(2) Uani 1 d . .
C52 C -0.5605(5) 0.8262(4) 0.4408(3) 0.080(2) Uani 1 d . .
C53 C -0.6601(5) 0.7885(5) 0.4499(4) 0.103(2) Uani 1 d . .
H53A H -0.7016(5) 0.8269(5) 0.4781(4) 0.155 Uiso 1 calc R .
H53B H -0.6367(5) 0.7582(5) 0.4741(4) 0.155 Uiso 1 calc R .
H53C H -0.7048(5) 0.7565(5) 0.4031(4) 0.155 Uiso 1 calc R .
C54 C -0.4928(6) 0.8783(5) 0.5171(3) 0.107(2) Uani 1 d . .
H54A H -0.4287(6) 0.9024(5) 0.5131(3) 0.161 Uiso 1 calc R .
H54B H -0.4715(6) 0.8484(5) 0.5421(3) 0.161 Uiso 1 calc R .
H54C H -0.5362(6) 0.9164(5) 0.5438(3) 0.161 Uiso 1 calc R .
C55 C -0.6014(6) 0.8725(4) 0.4013(4) 0.097(2) Uani 1 d . .
H55A H -0.5400(6) 0.8970(4) 0.3947(4) 0.146 Uiso 1 calc R .
H55B H -0.6437(6) 0.9104(4) 0.4295(4) 0.146 Uiso 1 calc R .
H55C H -0.6461(6) 0.8394(4) 0.3549(4) 0.146 Uiso 1 calc R .
C56 C -0.4948(5) 0.5465(4) 0.3081(5) 0.100(2) Uani 1 d . .
C57 C -0.4771(13) 0.5444(7) 0.3853(9) 0.267(8) Uani 1 d . .
H57A H -0.5236(13) 0.5775(7) 0.4143(9) 0.400 Uiso 1 calc R .
H57B H -0.4021(13) 0.5611(7) 0.4099(9) 0.400 Uiso 1 calc R .
H57C H -0.4952(13) 0.4933(7) 0.3774(9) 0.400 Uiso 1 calc R .
C58 C -0.4258(11) 0.4975(6) 0.2723(11) 0.354(11) Uani 1 d . .
H58A H -0.3520(11) 0.5216(6) 0.2909(11) 0.532 Uiso 1 calc R .
H58B H -0.4456(11) 0.4836(6) 0.2215(11) 0.532 Uiso 1 calc R .
H58C H -0.4312(11) 0.4526(6) 0.2792(11) 0.532 Uiso 1 calc R .
C59 C -0.6141(7) 0.5228(5) 0.2878(7) 0.166(4) Uani 1 d . .
H59A H -0.6512(7) 0.5640(5) 0.3168(7) 0.249 Uiso 1 calc R .
H59B H -0.6285(7) 0.4795(5) 0.2959(7) 0.249 Uiso 1 calc R .
H59C H -0.6399(7) 0.5095(5) 0.2375(7) 0.249 Uiso 1 calc R .
C60 C -0.2733(4) 0.7462(3) 0.2839(3) 0.0572(14) Uani 1 d . .
C61 C -0.1820(4) 0.7994(3) 0.3238(3) 0.0602(14) Uani 1 d . .
C62 C -0.1025(4) 0.8123(3) 0.2885(4) 0.068(2) Uani 1 d . .
C63 C -0.1215(5) 0.7726(3) 0.2149(4) 0.070(2) Uani 1 d . .
H63 H -0.0702(5) 0.7807(3) 0.1912(4) 0.083 Uiso 1 calc R .
C64 C -0.2128(5) 0.7207(3) 0.1730(3) 0.069(2) Uani 1 d . .
C65 C -0.2880(4) 0.7081(3) 0.2084(3) 0.0648(14) Uani 1 d . .
H65 H -0.3498(4) 0.6735(3) 0.1815(3) 0.078 Uiso 1 calc R .
C66 C 0.0013(5) 0.8695(3) 0.3324(4) 0.080(2) Uani 1 d . .
C67 C 0.0662(6) 0.8502(5) 0.3901(4) 0.108(3) Uani 1 d . .
H67A H 0.0870(6) 0.7996(5) 0.3672(4) 0.162 Uiso 1 calc R .
H67B H 0.0217(6) 0.8530(5) 0.4239(4) 0.162 Uiso 1 calc R .
H67C H 0.1307(6) 0.8858(5) 0.4154(4) 0.162 Uiso 1 calc R .
C68 C -0.0321(6) 0.9497(4) 0.3679(5) 0.118(3) Uani 1 d . .
H68A H -0.0733(6) 0.9611(4) 0.3315(5) 0.178 Uiso 1 calc R .
H68B H 0.0322(6) 0.9855(4) 0.3928(5) 0.178 Uiso 1 calc R .
H68C H -0.0763(6) 0.9529(4) 0.4020(5) 0.178 Uiso 1 calc R .
C69 C 0.0777(6) 0.8671(5) 0.2814(5) 0.121(3) Uani 1 d . .
H69A H 0.1002(6) 0.8170(5) 0.2589(5) 0.181 Uiso 1 calc R .
H69B H 0.1409(6) 0.9034(5) 0.3087(5) 0.181 Uiso 1 calc R .
H69C H 0.0395(6) 0.8794(5) 0.2447(5) 0.181 Uiso 1 calc R .
C70 C -0.2289(6) 0.6805(4) 0.0903(4) 0.092(2) Uani 1 d . .
C71 C -0.1320(10) 0.6401(8) 0.0672(6) 0.202(6) Uani 1 d . .
H71A H -0.0667(10) 0.6750(8) 0.0913(6) 0.303 Uiso 1 calc R .
H71B H -0.1400(10) 0.6206(8) 0.0157(6) 0.303 Uiso 1 calc R .
H71C H -0.1273(10) 0.5988(8) 0.0797(6) 0.303 Uiso 1 calc R .
C72 C -0.3326(9) 0.6262(7) 0.0524(5) 0.216(6) Uani 1 d . .
H72A H -0.3943(9) 0.6527(7) 0.0672(5) 0.324 Uiso 1 calc R .
H72B H -0.3287(9) 0.5849(7) 0.0651(5) 0.324 Uiso 1 calc R .
H72C H -0.3404(9) 0.6064(7) 0.0009(5) 0.324 Uiso 1 calc R .
C73 C -0.2349(12) 0.7418(7) 0.0618(6) 0.201(5) Uani 1 d . .
H73A H -0.2975(12) 0.7687(7) 0.0735(6) 0.301 Uiso 1 calc R .
H73B H -0.2414(12) 0.7172(7) 0.0102(6) 0.301 Uiso 1 calc R .
H73C H -0.1697(12) 0.7770(7) 0.0841(6) 0.301 Uiso 1 calc R .
C74 C -0.1125(5) 0.8653(3) 0.6750(3) 0.077(2) Uani 1 d . .
H74A H -0.0585(5) 0.8621(3) 0.7125(3) 0.092 Uiso 1 calc R .
H74B H -0.1653(5) 0.8205(3) 0.6538(3) 0.092 Uiso 1 calc R .
C75 C -0.1698(5) 0.9350(3) 0.7081(3) 0.074(2) Uani 1 d . .
H75A H -0.1194(5) 0.9806(3) 0.7258(3) 0.088 Uiso 1 calc R .
H75B H -0.2301(5) 0.9358(3) 0.6725(3) 0.088 Uiso 1 calc R .
C76 C -0.0237(4) 1.0952(3) 0.9198(2) 0.0563(13) Uani 1 d . .
C77 C -0.0797(4) 1.1592(3) 0.9458(3) 0.0551(13) Uani 1 d . .
C78 C -0.0354(4) 1.2166(3) 1.0152(3) 0.0610(14) Uani 1 d . .
H78 H -0.0726(4) 1.2592(3) 1.0343(3) 0.073 Uiso 1 calc R .
C79 C 0.0611(4) 1.2130(3) 1.0568(3) 0.0608(14) Uani 1 d . .
C80 C 0.1167(5) 1.1499(3) 1.0249(3) 0.0644(15) Uani 1 d . .
H80 H 0.1836(5) 1.1476(3) 1.0511(3) 0.077 Uiso 1 calc R .
C81 C 0.0780(4) 1.0896(3) 0.9558(3) 0.0608(14) Uani 1 d . .
C82 C 0.1465(4) 1.0241(3) 0.9225(3) 0.075(2) Uani 1 d . .
C83 C 0.1648(6) 1.0192(4) 0.8500(4) 0.105(2) Uani 1 d . .
H83A H 0.2078(6) 0.9783(4) 0.8285(4) 0.157 Uiso 1 calc R .
H83B H 0.2027(6) 1.0662(4) 0.8586(4) 0.157 Uiso 1 calc R .
H83C H 0.0954(6) 1.0100(4) 0.8178(4) 0.157 Uiso 1 calc R .
C84 C 0.0914(6) 0.9490(4) 0.9123(5) 0.109(3) Uani 1 d . .
H84A H 0.1359(6) 0.9090(4) 0.8915(5) 0.163 Uiso 1 calc R .
H84B H 0.0209(6) 0.9374(4) 0.8807(5) 0.163 Uiso 1 calc R .
H84C H 0.0827(6) 0.9536(4) 0.9585(5) 0.163 Uiso 1 calc R .
C85 C 0.2618(5) 1.0386(4) 0.9707(4) 0.100(2) Uani 1 d . .
H85A H 0.3025(5) 0.9966(4) 0.9483(4) 0.151 Uiso 1 calc R .
H85B H 0.2551(5) 1.0439(4) 1.0174(4) 0.151 Uiso 1 calc R .
H85C H 0.2995(5) 1.0845(4) 0.9763(4) 0.151 Uiso 1 calc R .
C86 C 0.1038(5) 1.2736(4) 1.1339(3) 0.075(2) Uani 1 d . .
C87 C 0.2255(6) 1.2853(6) 1.1560(5) 0.184(5) Uani 1 d . .
H87A H 0.2468(6) 1.3243(6) 1.2052(5) 0.276 Uiso 1 calc R .
H87B H 0.2557(6) 1.3006(6) 1.1248(5) 0.276 Uiso 1 calc R .
H87C H 0.2524(6) 1.2387(6) 1.1524(5) 0.276 Uiso 1 calc R .
C88 C 0.0511(10) 1.2522(6) 1.1840(4) 0.182(5) Uani 1 d . .
H88A H -0.0271(10) 1.2457(6) 1.1686(4) 0.273 Uiso 1 calc R .
H88B H 0.0717(10) 1.2919(6) 1.2328(4) 0.273 Uiso 1 calc R .
H88C H 0.0755(10) 1.2055(6) 1.1819(4) 0.273 Uiso 1 calc R .
C89 C 0.0621(9) 1.3487(5) 1.1476(5) 0.182(5) Uani 1 d . .
H89A H -0.0163(9) 1.3418(5) 1.1339(5) 0.273 Uiso 1 calc R .
H89B H 0.0919(9) 1.3689(5) 1.1195(5) 0.273 Uiso 1 calc R .
H89C H 0.0841(9) 1.3836(5) 1.1981(5) 0.273 Uiso 1 calc R .
C90 C -0.1783(4) 1.1705(3) 0.9020(2) 0.0545(13) Uani 1 d . .
C91 C -0.2684(4) 1.1168(3) 0.8635(3) 0.0560(13) Uani 1 d . .
C92 C -0.3647(4) 1.1320(3) 0.8290(3) 0.0595(14) Uani 1 d . .
C93 C -0.3632(4) 1.2039(3) 0.8325(3) 0.0657(15) Uani 1 d . .
H93 H -0.4254(4) 1.2155(3) 0.8093(3) 0.079 Uiso 1 calc R .
C94 C -0.2742(4) 1.2598(3) 0.8683(3) 0.0627(14) Uani 1 d . .
C95 C -0.1830(4) 1.2410(3) 0.9027(3) 0.0602(14) Uani 1 d . .
H95 H -0.1224(4) 1.2772(3) 0.9273(3) 0.072 Uiso 1 calc R .
C96 C -0.2776(5) 1.3370(4) 0.8687(4) 0.083(2) Uani 1 d . .
C97 C -0.3841(9) 1.3665(6) 0.8774(9) 0.250(7) Uani 1 d . .
H97A H -0.4413(9) 1.3283(6) 0.8426(9) 0.375 Uiso 1 calc R .
H97B H -0.3861(9) 1.4111(6) 0.8699(9) 0.375 Uiso 1 calc R .
H97C H -0.3943(9) 1.3792(6) 0.9254(9) 0.375 Uiso 1 calc R .
C98 C -0.1904(13) 1.3940(6) 0.9213(11) 0.291(12) Uani 1 d . .
H98A H -0.1210(13) 1.3753(6) 0.9137(11) 0.437 Uiso 1 calc R .
H98B H -0.1984(13) 1.4046(6) 0.9693(11) 0.437 Uiso 1 calc R .
H98C H -0.1941(13) 1.4398(6) 0.9158(11) 0.437 Uiso 1 calc R .
C99 C -0.2563(17) 1.3309(7) 0.8002(8) 0.301(10) Uani 1 d . .
H99A H -0.3105(17) 1.2943(7) 0.7607(8) 0.451 Uiso 1 calc R .
H99B H -0.1850(17) 1.3148(7) 0.7948(8) 0.451 Uiso 1 calc R .
H99C H -0.2594(17) 1.3796(7) 0.8003(8) 0.451 Uiso 1 calc R .
C100 C -0.4685(4) 1.0746(3) 0.7898(3) 0.070(2) Uani 1 d . .
C101 C -0.5071(5) 1.0470(5) 0.8390(4) 0.102(2) Uani 1 d . .
H10A H -0.5717(5) 1.0116(5) 0.8131(4) 0.152 Uiso 1 calc R .
H10B H -0.5235(5) 1.0895(5) 0.8802(4) 0.152 Uiso 1 calc R .
H10C H -0.4508(5) 1.0222(5) 0.8549(4) 0.152 Uiso 1 calc R .
C102 C -0.4457(6) 1.0069(4) 0.7228(3) 0.097(2) Uani 1 d . .
H10D H -0.5106(6) 0.9716(4) 0.6986(3) 0.145 Uiso 1 calc R .
H10E H -0.3878(6) 0.9821(4) 0.7373(3) 0.145 Uiso 1 calc R .
H10F H -0.4243(6) 1.0245(4) 0.6905(3) 0.145 Uiso 1 calc R .
C103 C -0.5634(5) 1.1102(4) 0.7624(5) 0.114(3) Uani 1 d . .
H10G H -0.6265(5) 1.0731(4) 0.7383(5) 0.171 Uiso 1 calc R .
H10H H -0.5421(5) 1.1264(4) 0.7292(5) 0.171 Uiso 1 calc R .
H10I H -0.5808(5) 1.1532(4) 0.8028(5) 0.171 Uiso 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 0.0181 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'
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
O4 P1 O5 107.4(2) . . ?
O4 P1 O6 96.8(2) . . ?
O5 P1 O6 101.5(2) . . ?
O7 P2 O8 107.1(2) . . ?
O7 P2 O9 96.5(2) . . ?
O8 P2 O9 100.9(2) . . ?
O10 P3 O12 106.0(2) . . ?
O10 P3 O11 97.8(2) . . ?
O12 P3 O11 100.8(2) . . ?
C15 O4 P1 128.6(3) . . ?
C16 O5 P1 128.8(3) . . ?
C31 O6 P1 118.9(3) . . ?
C45 O7 P2 126.9(3) . . ?
C46 O8 P2 125.4(3) . . ?
C61 O9 P2 122.3(3) . . ?
C75 O10 P3 131.3(4) . . ?
C76 O11 P3 115.3(3) . . ?
C91 O12 P3 131.7(3) . . ?
C74 N13 C44 116.6(5) . . ?
C74 N13 C14 113.7(5) . . ?
C44 N13 C14 115.1(5) . . ?
N13 C14 C15 116.7(5) . . ?
O4 C15 C14 107.5(5) . . ?
C17 C16 C21 122.3(4) . . ?
C17 C16 O5 118.0(4) . . ?
C21 C16 O5 119.4(4) . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 C30 123.3(4) . . ?
C18 C17 C30 118.8(4) . . ?
C19 C18 C17 121.9(5) . . ?
C20 C19 C18 117.5(5) . . ?
C20 C19 C26 121.4(5) . . ?
C18 C19 C26 121.0(5) . . ?
C19 C20 C21 124.5(5) . . ?
C20 C21 C16 115.8(5) . . ?
C20 C21 C22 121.3(4) . . ?
C16 C21 C22 122.8(5) . . ?
C25 C22 C24 111.1(6) . . ?
C25 C22 C21 110.6(5) . . ?
C24 C22 C21 110.3(5) . . ?
C25 C22 C23 106.9(6) . . ?
C24 C22 C23 106.0(5) . . ?
C21 C22 C23 111.8(5) . . ?
C27 C26 C28 115.1(9) . . ?
C27 C26 C19 109.3(6) . . ?
C28 C26 C19 114.5(6) . . ?
C27 C26 C29 97.2(9) . . ?
C28 C26 C29 106.5(8) . . ?
C19 C26 C29 112.9(6) . . ?
C31 C30 C35 118.2(4) . . ?
C31 C30 C17 123.3(4) . . ?
C35 C30 C17 118.5(4) . . ?
C30 C31 O6 117.5(4) . . ?
C30 C31 C32 122.8(4) . . ?
O6 C31 C32 119.7(4) . . ?
C33 C32 C31 115.4(4) . . ?
C33 C32 C36 121.2(4) . . ?
C31 C32 C36 123.4(4) . . ?
C32 C33 C34 124.5(5) . . ?
C35 C34 C33 116.8(5) . . ?
C35 C34 C40 121.5(5) . . ?
C33 C34 C40 121.6(5) . . ?
C34 C35 C30 122.2(5) . . ?
C32 C36 C39 110.2(4) . . ?
C32 C36 C38 110.5(4) . . ?
C39 C36 C38 109.4(5) . . ?
C32 C36 C37 111.9(4) . . ?
C39 C36 C37 106.6(4) . . ?
C38 C36 C37 108.1(4) . . ?
C43 C40 C34 111.5(5) . . ?
C43 C40 C42 110.2(7) . . ?
C34 C40 C42 112.5(5) . . ?
C43 C40 C41 105.5(6) . . ?
C34 C40 C41 107.9(5) . . ?
C42 C40 C41 108.8(7) . . ?
N13 C44 C45 113.6(5) . . ?
O7 C45 C44 111.8(5) . . ?
O8 C46 C47 118.2(5) . . ?
O8 C46 C51 119.8(5) . . ?
C47 C46 C51 121.9(5) . . ?
C48 C47 C46 118.5(5) . . ?
C48 C47 C60 119.1(5) . . ?
C46 C47 C60 122.3(5) . . ?
C47 C48 C49 121.8(6) . . ?
C50 C49 C48 116.9(5) . . ?
C50 C49 C56 122.0(5) . . ?
C48 C49 C56 121.1(6) . . ?
C49 C50 C51 124.4(5) . . ?
C50 C51 C46 115.7(5) . . ?
C50 C51 C52 122.0(5) . . ?
C46 C51 C52 122.3(5) . . ?
C53 C52 C51 110.2(6) . . ?
C53 C52 C55 107.7(6) . . ?
C51 C52 C55 109.3(5) . . ?
C53 C52 C54 107.6(5) . . ?
C51 C52 C54 111.2(5) . . ?
C55 C52 C54 110.8(6) . . ?
C58 C56 C59 119.7(9) . . ?
C58 C56 C49 115.7(6) . . ?
C59 C56 C49 113.5(6) . . ?
C58 C56 C57 103.7(11) . . ?
C59 C56 C57 95.5(8) . . ?
C49 C56 C57 104.5(7) . . ?
C61 C60 C65 119.1(5) . . ?
C61 C60 C47 122.0(5) . . ?
C65 C60 C47 118.8(5) . . ?
O9 C61 C60 117.7(5) . . ?
O9 C61 C62 121.6(5) . . ?
C60 C61 C62 120.4(5) . . ?
C63 C62 C61 117.2(5) . . ?
C63 C62 C66 121.8(5) . . ?
C61 C62 C66 121.0(6) . . ?
C62 C63 C64 124.1(6) . . ?
C65 C64 C63 117.7(6) . . ?
C65 C64 C70 121.9(6) . . ?
C63 C64 C70 120.4(5) . . ?
C64 C65 C60 121.3(5) . . ?
C68 C66 C67 110.1(6) . . ?
C68 C66 C62 109.3(5) . . ?
C67 C66 C62 111.6(5) . . ?
C68 C66 C69 108.4(6) . . ?
C67 C66 C69 107.4(6) . . ?
C62 C66 C69 109.9(6) . . ?
C71 C70 C72 110.0(9) . . ?
C71 C70 C64 111.0(7) . . ?
C72 C70 C64 114.0(6) . . ?
C71 C70 C73 105.4(9) . . ?
C72 C70 C73 107.1(9) . . ?
C64 C70 C73 108.9(7) . . ?
N13 C74 C75 111.8(5) . . ?
O10 C75 C74 107.0(5) . . ?
C77 C76 C81 123.4(4) . . ?
C77 C76 O11 116.3(4) . . ?
C81 C76 O11 120.2(4) . . ?
C76 C77 C78 117.0(4) . . ?
C76 C77 C90 123.3(4) . . ?
C78 C77 C90 119.6(4) . . ?
C79 C78 C77 123.0(5) . . ?
C78 C79 C80 116.7(5) . . ?
C78 C79 C86 122.1(5) . . ?
C80 C79 C86 121.2(5) . . ?
C79 C80 C81 124.0(5) . . ?
C76 C81 C80 115.5(5) . . ?
C76 C81 C82 123.4(5) . . ?
C80 C81 C82 121.1(5) . . ?
C81 C82 C84 111.2(5) . . ?
C81 C82 C85 111.7(5) . . ?
C84 C82 C85 107.8(5) . . ?
C81 C82 C83 108.6(5) . . ?
C84 C82 C83 111.5(6) . . ?
C85 C82 C83 106.0(5) . . ?
C87 C86 C79 113.9(5) . . ?
C87 C86 C89 108.9(8) . . ?
C79 C86 C89 112.3(5) . . ?
C87 C86 C88 111.7(8) . . ?
C79 C86 C88 107.7(6) . . ?
C89 C86 C88 101.8(8) . . ?
C91 C90 C95 117.7(5) . . ?
C91 C90 C77 124.4(5) . . ?
C95 C90 C77 117.8(5) . . ?
C90 C91 O12 118.4(4) . . ?
C90 C91 C92 123.0(5) . . ?
O12 C91 C92 118.2(5) . . ?
C93 C92 C91 115.8(5) . . ?
C93 C92 C100 120.3(5) . . ?
C91 C92 C100 123.9(5) . . ?
C92 C93 C94 124.1(5) . . ?
C95 C94 C93 116.7(5) . . ?
C95 C94 C96 122.1(5) . . ?
C93 C94 C96 121.2(5) . . ?
C94 C95 C90 122.7(5) . . ?
C98 C96 C97 110.0(10) . . ?
C98 C96 C99 102.1(12) . . ?
C97 C96 C99 107.9(10) . . ?
C98 C96 C94 114.0(6) . . ?
C97 C96 C94 112.5(6) . . ?
C99 C96 C94 109.6(7) . . ?
C92 C100 C101 111.4(5) . . ?
C92 C100 C102 109.9(5) . . ?
C101 C100 C102 109.7(6) . . ?
C92 C100 C103 111.6(5) . . ?
C101 C100 C103 107.6(5) . . ?
C102 C100 C103 106.4(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
P1 O4 1.579(4) . ?
P1 O5 1.627(3) . ?
P1 O6 1.648(3) . ?
P2 O7 1.582(4) . ?
P2 O8 1.631(4) . ?
P2 O9 1.643(4) . ?
P3 O10 1.561(4) . ?
P3 O12 1.607(4) . ?
P3 O11 1.653(4) . ?
O4 C15 1.426(6) . ?
O5 C16 1.399(5) . ?
O6 C31 1.396(5) . ?
O7 C45 1.468(6) . ?
O8 C46 1.395(6) . ?
O9 C61 1.379(6) . ?
O10 C75 1.432(7) . ?
O11 C76 1.407(6) . ?
O12 C91 1.411(6) . ?
N13 C74 1.442(7) . ?
N13 C44 1.460(7) . ?
N13 C14 1.454(7) . ?
C14 C15 1.549(8) . ?
C16 C17 1.394(7) . ?
C16 C21 1.400(7) . ?
C17 C18 1.395(7) . ?
C17 C30 1.483(6) . ?
C18 C19 1.371(7) . ?
C19 C20 1.379(8) . ?
C19 C26 1.536(8) . ?
C20 C21 1.374(7) . ?
C21 C22 1.550(7) . ?
C22 C25 1.525(9) . ?
C22 C24 1.530(9) . ?
C22 C23 1.541(8) . ?
C26 C27 1.441(12) . ?
C26 C28 1.452(9) . ?
C26 C29 1.520(12) . ?
C30 C31 1.384(6) . ?
C30 C35 1.396(7) . ?
C31 C32 1.406(6) . ?
C32 C33 1.385(7) . ?
C32 C36 1.528(7) . ?
C33 C34 1.399(7) . ?
C34 C35 1.376(7) . ?
C34 C40 1.522(7) . ?
C36 C39 1.528(7) . ?
C36 C38 1.548(7) . ?
C36 C37 1.530(7) . ?
C40 C43 1.525(9) . ?
C40 C42 1.518(9) . ?
C40 C41 1.536(9) . ?
C44 C45 1.490(8) . ?
C46 C47 1.396(7) . ?
C46 C51 1.403(8) . ?
C47 C48 1.382(7) . ?
C47 C60 1.494(7) . ?
C48 C49 1.398(8) . ?
C49 C50 1.375(8) . ?
C49 C56 1.528(8) . ?
C50 C51 1.396(8) . ?
C51 C52 1.559(8) . ?
C52 C53 1.520(9) . ?
C52 C55 1.523(9) . ?
C52 C54 1.542(8) . ?
C56 C58 1.364(12) . ?
C56 C59 1.482(10) . ?
C56 C57 1.62(2) . ?
C60 C61 1.394(7) . ?
C60 C65 1.398(7) . ?
C61 C62 1.421(8) . ?
C62 C63 1.363(8) . ?
C62 C66 1.552(8) . ?
C63 C64 1.388(8) . ?
C64 C65 1.379(7) . ?
C64 C70 1.532(9) . ?
C66 C68 1.523(9) . ?
C66 C67 1.532(9) . ?
C66 C69 1.544(9) . ?
C70 C71 1.494(11) . ?
C70 C72 1.513(11) . ?
C70 C73 1.565(12) . ?
C74 C75 1.500(8) . ?
C76 C77 1.391(7) . ?
C76 C81 1.393(7) . ?
C77 C78 1.395(7) . ?
C77 C90 1.487(7) . ?
C78 C79 1.382(7) . ?
C79 C80 1.391(7) . ?
C79 C86 1.516(7) . ?
C80 C81 1.401(7) . ?
C81 C82 1.531(8) . ?
C82 C84 1.529(9) . ?
C82 C85 1.549(8) . ?
C82 C83 1.542(9) . ?
C86 C87 1.491(9) . ?
C86 C89 1.500(11) . ?
C86 C88 1.532(10) . ?
C90 C91 1.386(7) . ?
C90 C95 1.384(7) . ?
C91 C92 1.400(7) . ?
C92 C93 1.385(7) . ?
C92 C100 1.544(7) . ?
C93 C94 1.394(7) . ?
C94 C95 1.386(7) . ?
C94 C96 1.520(8) . ?
C96 C98 1.450(13) . ?
C96 C97 1.470(11) . ?
C96 C99 1.462(12) . ?
C100 C101 1.504(9) . ?
C100 C102 1.529(8) . ?
C100 C103 1.542(8) . ?
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
O5 P1 O4 C15 -69.5(5) . . . . ?
O6 P1 O4 C15 34.9(5) . . . . ?
O4 P1 O5 C16 69.4(4) . . . . ?
O6 P1 O5 C16 -31.6(4) . . . . ?
O4 P1 O6 C31 -165.9(3) . . . . ?
O5 P1 O6 C31 -56.5(3) . . . . ?
O8 P2 O7 C45 67.9(5) . . . . ?
O9 P2 O7 C45 -35.6(4) . . . . ?
O7 P2 O8 C46 -56.5(4) . . . . ?
O9 P2 O8 C46 43.8(4) . . . . ?
O7 P2 O9 C61 156.1(4) . . . . ?
O8 P2 O9 C61 47.2(4) . . . . ?
O12 P3 O10 C75 93.1(5) . . . . ?
O11 P3 O10 C75 -10.6(5) . . . . ?
O10 P3 O11 C76 177.2(3) . . . . ?
O12 P3 O11 C76 69.1(3) . . . . ?
O10 P3 O12 C91 -86.5(4) . . . . ?
O11 P3 O12 C91 15.0(4) . . . . ?
C74 N13 C14 C15 64.2(7) . . . . ?
C44 N13 C14 C15 -74.1(7) . . . . ?
P1 O4 C15 C14 -148.0(4) . . . . ?
N13 C14 C15 O4 75.4(7) . . . . ?
P1 O5 C16 C17 60.3(5) . . . . ?
P1 O5 C16 C21 -125.9(4) . . . . ?
C21 C16 C17 C18 6.0(7) . . . . ?
O5 C16 C17 C18 179.6(4) . . . . ?
C21 C16 C17 C30 -169.6(4) . . . . ?
O5 C16 C17 C30 4.0(7) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C30 C17 C18 C19 174.1(5) . . . . ?
C17 C18 C19 C20 -2.4(8) . . . . ?
C17 C18 C19 C26 176.5(5) . . . . ?
C18 C19 C20 C21 2.7(8) . . . . ?
C26 C19 C20 C21 -176.3(6) . . . . ?
C19 C20 C21 C16 1.3(8) . . . . ?
C19 C20 C21 C22 -174.6(5) . . . . ?
C17 C16 C21 C20 -5.7(7) . . . . ?
O5 C16 C21 C20 -179.2(4) . . . . ?
C17 C16 C21 C22 170.1(5) . . . . ?
O5 C16 C21 C22 -3.4(7) . . . . ?
C20 C21 C22 C25 120.0(6) . . . . ?
C16 C21 C22 C25 -55.6(7) . . . . ?
C20 C21 C22 C24 -116.7(6) . . . . ?
C16 C21 C22 C24 67.7(7) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C16 C21 C22 C23 -174.7(6) . . . . ?
C20 C19 C26 C27 98.5(10) . . . . ?
C18 C19 C26 C27 -80.4(10) . . . . ?
C20 C19 C26 C28 -32.3(11) . . . . ?
C18 C19 C26 C28 148.8(8) . . . . ?
C20 C19 C26 C29 -154.4(8) . . . . ?
C18 C19 C26 C29 26.7(10) . . . . ?
C16 C17 C30 C31 -51.0(7) . . . . ?
C18 C17 C30 C31 133.4(5) . . . . ?
C16 C17 C30 C35 132.5(5) . . . . ?
C18 C17 C30 C35 -43.0(6) . . . . ?
C35 C30 C31 O6 179.3(4) . . . . ?
C17 C30 C31 O6 2.8(6) . . . . ?
C35 C30 C31 C32 2.7(7) . . . . ?
C17 C30 C31 C32 -173.8(4) . . . . ?
P1 O6 C31 C30 73.8(4) . . . . ?
P1 O6 C31 C32 -109.5(4) . . . . ?
C30 C31 C32 C33 -2.7(7) . . . . ?
O6 C31 C32 C33 -179.2(4) . . . . ?
C30 C31 C32 C36 175.6(4) . . . . ?
O6 C31 C32 C36 -1.0(6) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C36 C32 C33 C34 -178.2(4) . . . . ?
C32 C33 C34 C35 2.4(7) . . . . ?
C32 C33 C34 C40 -175.5(5) . . . . ?
C33 C34 C35 C30 -2.4(7) . . . . ?
C40 C34 C35 C30 175.4(5) . . . . ?
C31 C30 C35 C34 0.1(7) . . . . ?
C17 C30 C35 C34 176.7(4) . . . . ?
C33 C32 C36 C39 121.1(5) . . . . ?
C31 C32 C36 C39 -57.0(6) . . . . ?
C33 C32 C36 C38 -117.8(5) . . . . ?
C31 C32 C36 C38 64.0(6) . . . . ?
C33 C32 C36 C37 2.7(6) . . . . ?
C31 C32 C36 C37 -175.5(5) . . . . ?
C35 C34 C40 C43 34.0(8) . . . . ?
C33 C34 C40 C43 -148.3(6) . . . . ?
C35 C34 C40 C42 158.5(7) . . . . ?
C33 C34 C40 C42 -23.8(9) . . . . ?
C35 C34 C40 C41 -81.4(7) . . . . ?
C33 C34 C40 C41 96.3(6) . . . . ?
C74 N13 C44 C45 65.2(6) . . . . ?
C14 N13 C44 C45 -157.8(5) . . . . ?
P2 O7 C45 C44 107.5(5) . . . . ?
N13 C44 C45 O7 60.6(6) . . . . ?
P2 O8 C46 C47 -65.1(6) . . . . ?
P2 O8 C46 C51 117.7(4) . . . . ?
O8 C46 C47 C48 175.3(4) . . . . ?
C51 C46 C47 C48 -7.5(7) . . . . ?
O8 C46 C47 C60 -7.7(7) . . . . ?
C51 C46 C47 C60 169.5(5) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C60 C47 C48 C49 -177.4(5) . . . . ?
C47 C48 C49 C50 6.4(8) . . . . ?
C47 C48 C49 C56 -175.7(5) . . . . ?
C48 C49 C50 C51 -5.2(8) . . . . ?
C56 C49 C50 C51 176.9(5) . . . . ?
C49 C50 C51 C46 -2.0(8) . . . . ?
C49 C50 C51 C52 175.1(5) . . . . ?
O8 C46 C51 C50 -174.3(4) . . . . ?
C47 C46 C51 C50 8.5(7) . . . . ?
O8 C46 C51 C52 8.6(7) . . . . ?
C47 C46 C51 C52 -168.6(5) . . . . ?
C50 C51 C52 C53 -5.0(7) . . . . ?
C46 C51 C52 C53 172.0(5) . . . . ?
C50 C51 C52 C55 -123.1(6) . . . . ?
C46 C51 C52 C55 53.8(7) . . . . ?
C50 C51 C52 C54 114.2(6) . . . . ?
C46 C51 C52 C54 -68.9(7) . . . . ?
C50 C49 C56 C58 -170.6(11) . . . . ?
C48 C49 C56 C58 11.6(13) . . . . ?
C50 C49 C56 C59 45.5(10) . . . . ?
C48 C49 C56 C59 -132.3(8) . . . . ?
C50 C49 C56 C57 -57.3(9) . . . . ?
C48 C49 C56 C57 125.0(8) . . . . ?
C48 C47 C60 C61 -131.5(5) . . . . ?
C46 C47 C60 C61 51.5(7) . . . . ?
C48 C47 C60 C65 46.8(6) . . . . ?
C46 C47 C60 C65 -130.1(5) . . . . ?
P2 O9 C61 C60 -73.7(5) . . . . ?
P2 O9 C61 C62 111.8(5) . . . . ?
C65 C60 C61 O9 -177.2(4) . . . . ?
C47 C60 C61 O9 1.2(7) . . . . ?
C65 C60 C61 C62 -2.7(7) . . . . ?
C47 C60 C61 C62 175.7(4) . . . . ?
O9 C61 C62 C63 176.3(5) . . . . ?
C60 C61 C62 C63 2.0(7) . . . . ?
O9 C61 C62 C66 -3.9(7) . . . . ?
C60 C61 C62 C66 -178.2(5) . . . . ?
C61 C62 C63 C64 -0.3(8) . . . . ?
C66 C62 C63 C64 179.9(5) . . . . ?
C62 C63 C64 C65 -0.8(8) . . . . ?
C62 C63 C64 C70 178.2(5) . . . . ?
C63 C64 C65 C60 0.1(8) . . . . ?
C70 C64 C65 C60 -178.8(5) . . . . ?
C61 C60 C65 C64 1.6(7) . . . . ?
C47 C60 C65 C64 -176.8(5) . . . . ?
C63 C62 C66 C68 113.9(7) . . . . ?
C61 C62 C66 C68 -65.9(7) . . . . ?
C63 C62 C66 C67 -124.1(6) . . . . ?
C61 C62 C66 C67 56.1(7) . . . . ?
C63 C62 C66 C69 -5.0(8) . . . . ?
C61 C62 C66 C69 175.2(5) . . . . ?
C65 C64 C70 C71 -125.6(8) . . . . ?
C63 C64 C70 C71 55.5(10) . . . . ?
C65 C64 C70 C72 -0.7(10) . . . . ?
C63 C64 C70 C72 -179.6(8) . . . . ?
C65 C64 C70 C73 118.8(8) . . . . ?
C63 C64 C70 C73 -60.0(9) . . . . ?
C44 N13 C74 C75 -115.4(6) . . . . ?
C14 N13 C74 C75 107.0(6) . . . . ?
P3 O10 C75 C74 116.2(5) . . . . ?
N13 C74 C75 O10 -174.0(5) . . . . ?
P3 O11 C76 C77 -74.4(5) . . . . ?
P3 O11 C76 C81 109.0(5) . . . . ?
C81 C76 C77 C78 -6.9(8) . . . . ?
O11 C76 C77 C78 176.6(4) . . . . ?
C81 C76 C77 C90 169.2(5) . . . . ?
O11 C76 C77 C90 -7.3(7) . . . . ?
C76 C77 C78 C79 1.8(8) . . . . ?
C90 C77 C78 C79 -174.4(5) . . . . ?
C77 C78 C79 C80 2.9(8) . . . . ?
C77 C78 C79 C86 -176.0(5) . . . . ?
C78 C79 C80 C81 -3.1(8) . . . . ?
C86 C79 C80 C81 175.7(5) . . . . ?
C77 C76 C81 C80 6.7(8) . . . . ?
O11 C76 C81 C80 -177.0(4) . . . . ?
C77 C76 C81 C82 -171.4(5) . . . . ?
O11 C76 C81 C82 4.9(8) . . . . ?
C79 C80 C81 C76 -1.4(8) . . . . ?
C79 C80 C81 C82 176.7(5) . . . . ?
C76 C81 C82 C84 -67.3(7) . . . . ?
C80 C81 C82 C84 114.7(6) . . . . ?
C76 C81 C82 C85 172.2(6) . . . . ?
C80 C81 C82 C85 -5.7(8) . . . . ?
C76 C81 C82 C83 55.7(7) . . . . ?
C80 C81 C82 C83 -122.2(6) . . . . ?
C78 C79 C86 C87 -149.0(8) . . . . ?
C80 C79 C86 C87 32.2(10) . . . . ?
C78 C79 C86 C89 -24.6(9) . . . . ?
C80 C79 C86 C89 156.5(7) . . . . ?
C78 C79 C86 C88 86.6(8) . . . . ?
C80 C79 C86 C88 -92.3(8) . . . . ?
C76 C77 C90 C91 49.6(7) . . . . ?
C78 C77 C90 C91 -134.4(5) . . . . ?
C76 C77 C90 C95 -134.0(5) . . . . ?
C78 C77 C90 C95 42.0(7) . . . . ?
C95 C90 C91 O12 -176.1(4) . . . . ?
C77 C90 C91 O12 0.3(7) . . . . ?
C95 C90 C91 C92 -3.4(7) . . . . ?
C77 C90 C91 C92 173.0(4) . . . . ?
P3 O12 C91 C90 -52.8(6) . . . . ?
P3 O12 C91 C92 134.2(4) . . . . ?
C90 C91 C92 C93 3.2(7) . . . . ?
O12 C91 C92 C93 175.8(4) . . . . ?
C90 C91 C92 C100 -176.2(5) . . . . ?
O12 C91 C92 C100 -3.5(7) . . . . ?
C91 C92 C93 C94 -1.2(8) . . . . ?
C100 C92 C93 C94 178.2(5) . . . . ?
C92 C93 C94 C95 -0.5(8) . . . . ?
C92 C93 C94 C96 178.9(5) . . . . ?
C93 C94 C95 C90 0.3(8) . . . . ?
C96 C94 C95 C90 -179.1(5) . . . . ?
C91 C90 C95 C94 1.6(7) . . . . ?
C77 C90 C95 C94 -175.1(5) . . . . ?
C95 C94 C96 C98 -14.2(13) . . . . ?
C93 C94 C96 C98 166.5(11) . . . . ?
C95 C94 C96 C97 -140.4(9) . . . . ?
C93 C94 C96 C97 40.3(10) . . . . ?
C95 C94 C96 C99 99.5(11) . . . . ?
C93 C94 C96 C99 -79.8(11) . . . . ?
C93 C92 C100 C101 -124.0(6) . . . . ?
C91 C92 C100 C101 55.3(7) . . . . ?
C93 C92 C100 C102 114.1(6) . . . . ?
C91 C92 C100 C102 -66.5(7) . . . . ?
C93 C92 C100 C103 -3.7(7) . . . . ?
C91 C92 C100 C103 175.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 151991
