#------------------------------------------------------------------------------
#$Date: 2022-04-26 01:23:09 +0300 (Tue, 26 Apr 2022) $
#$Revision: 274670 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566870.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_1566870
loop_
_publ_author_name
'Peel, Andrew J.'
'Terzopoulos, Alexandros'
'Jethwa, Rajesh B.'
'Choudhury, Dipanjana'
'Niu, Hao-Che'
'Bond, Andrew D.'
'Slaughter, Jonathan'
'Wright, Dominic S.'
_publ_section_title
;
 A chiral phosphazane reagent strategy for the determination of
 enantiomeric excess of amines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01692C
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H48 N3 O P2 +, I -'
_chemical_formula_sum            'C23 H48 I N3 O P2'
_chemical_formula_weight         571.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.663(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2761(11)
_cell_length_b                   11.8123(10)
_cell_length_c                   18.2335(17)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      57.39
_cell_measurement_theta_min      2.45
_cell_volume                     3047.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73492
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.396
_diffrn_reflns_theta_max         67.396
_diffrn_reflns_theta_min         2.445
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    9.370
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
Flack x determined using 1897 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0656
_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)+(0.0927P)²+0.6807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.2067
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5902
_reflns_number_total             10812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01692c3.cif
_cod_data_source_block           12S
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566870
_cambridge_user_name             'Alexandros Terzopoulos'
_cambridge_user_crsid            at844
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AT006_crop2
_cambridge_data_id               DW_B2_0354
_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   0.354
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.49934(5) 0.81013(11) 0.37581(6) 0.0946(4) Uani 1 1 d . . . . .
I2 I 0.98909(6) 0.30962(13) 0.37797(6) 0.1049(4) Uani 1 1 d . . . . .
P1A P 0.4856(3) 0.1900(3) 0.3526(2) 0.0770(10) Uani 1 1 d D . . . .
P2A P 0.4712(3) 0.3984(3) 0.3228(2) 0.0773(10) Uani 1 1 d D . . . .
O1A O 0.4590(6) 0.4103(8) 0.2338(4) 0.079(2) Uani 1 1 d D . . . .
N1A N 0.3999(6) 0.2836(8) 0.3370(6) 0.082(3) Uani 1 1 d D . . . .
N2A N 0.5558(6) 0.2935(8) 0.3343(6) 0.075(3) Uani 1 1 d D . . . .
N3A N 0.4833(9) 0.0846(9) 0.2981(6) 0.083(3) Uani 1 1 d D . . . .
H3NA H 0.488538 0.017581 0.318045 0.125 Uiso 1 1 calc R U . . .
C1A C 0.3002(8) 0.2879(13) 0.3538(7) 0.088(4) Uani 1 1 d D U . . .
C2A C 0.2981(11) 0.3632(14) 0.4219(8) 0.107(6) Uani 1 1 d D U . . .
H2A H 0.330194 0.434031 0.414916 0.160 Uiso 1 1 calc R U . . .
H2B H 0.329758 0.324886 0.465340 0.160 Uiso 1 1 calc R U . . .
H2C H 0.233039 0.378536 0.428665 0.160 Uiso 1 1 calc R U . . .
C3A C 0.2649(12) 0.1767(14) 0.3683(11) 0.131(7) Uani 1 1 d D U . . .
H3A H 0.209743 0.183889 0.393811 0.197 Uiso 1 1 calc R U . . .
H3B H 0.313529 0.134393 0.398899 0.197 Uiso 1 1 calc R U . . .
H3C H 0.247598 0.137125 0.321827 0.197 Uiso 1 1 calc R U . . .
C4A C 0.2398(10) 0.3418(17) 0.2882(9) 0.128(7) Uani 1 1 d D U . . .
H4A H 0.276088 0.399910 0.267056 0.192 Uiso 1 1 calc R U . . .
H4B H 0.184165 0.375488 0.304456 0.192 Uiso 1 1 calc R U . . .
H4C H 0.220723 0.284406 0.251172 0.192 Uiso 1 1 calc R U . . .
C5A C 0.6603(8) 0.3024(13) 0.3367(8) 0.089(4) Uani 1 1 d D U . . .
C6A C 0.6925(12) 0.4124(15) 0.3739(11) 0.132(7) Uani 1 1 d D U . . .
H6A H 0.760317 0.420241 0.374775 0.198 Uiso 1 1 calc R U . . .
H6B H 0.677301 0.412570 0.424182 0.198 Uiso 1 1 calc R U . . .
H6C H 0.660737 0.475103 0.346685 0.198 Uiso 1 1 calc R U . . .
C7A C 0.7091(12) 0.2032(14) 0.3769(10) 0.108(6) Uani 1 1 d D U . . .
H7A H 0.776578 0.217430 0.385963 0.162 Uiso 1 1 calc R U . . .
H7B H 0.697277 0.135490 0.346983 0.162 Uiso 1 1 calc R U . . .
H7C H 0.684982 0.192652 0.423703 0.162 Uiso 1 1 calc R U . . .
C8A C 0.6827(9) 0.3025(17) 0.2569(8) 0.118(5) Uani 1 1 d D U . . .
H8A H 0.750319 0.310504 0.256918 0.177 Uiso 1 1 calc R U . . .
H8B H 0.650313 0.365215 0.230084 0.177 Uiso 1 1 calc R U . . .
H8C H 0.661635 0.231833 0.233035 0.177 Uiso 1 1 calc R U . . .
C9A C 0.4198(10) 0.5156(12) 0.1987(8) 0.091(5) Uani 1 1 d D U . . .
H9A H 0.407651 0.572040 0.236462 0.109 Uiso 1 1 calc R U . . .
C10A C 0.3299(13) 0.4889(19) 0.1470(10) 0.145(8) Uani 1 1 d D U . . .
H10A H 0.320924 0.406875 0.142092 0.174 Uiso 1 1 calc R U . . .
H10B H 0.274767 0.521569 0.166009 0.174 Uiso 1 1 calc R U . . .
C11A C 0.3423(14) 0.5400(18) 0.0748(11) 0.141(8) Uani 1 1 d D U . . .
H11A H 0.285280 0.557528 0.039487 0.169 Uiso 1 1 calc R U . . .
C12A C 0.4136(12) 0.6367(14) 0.0982(9) 0.112(5) Uani 1 1 d D U . . .
C13A C 0.4799(10) 0.5641(15) 0.1462(9) 0.107(5) Uani 1 1 d D U . . .
C14A C 0.5103(13) 0.4715(16) 0.0943(10) 0.119(6) Uani 1 1 d D U . . .
H14A H 0.557390 0.498598 0.063934 0.142 Uiso 1 1 calc R U . . .
H14B H 0.533054 0.402737 0.120981 0.142 Uiso 1 1 calc R U . . .
C15A C 0.4150(17) 0.457(2) 0.0508(14) 0.190(11) Uani 1 1 d D U . . .
H15A H 0.393216 0.378938 0.057243 0.228 Uiso 1 1 calc R U . . .
H15B H 0.419657 0.467696 -0.001851 0.228 Uiso 1 1 calc R U . . .
C16A C 0.4471(17) 0.696(2) 0.0340(12) 0.167(9) Uani 1 1 d D U . . .
H16A H 0.393247 0.726593 0.002171 0.250 Uiso 1 1 calc R U . . .
H16B H 0.480046 0.642255 0.006210 0.250 Uiso 1 1 calc R U . . .
H16C H 0.489614 0.756643 0.051935 0.250 Uiso 1 1 calc R U . . .
C17A C 0.3593(14) 0.717(2) 0.1424(11) 0.170(9) Uani 1 1 d D U . . .
H17A H 0.317566 0.763609 0.108779 0.255 Uiso 1 1 calc R U . . .
H17B H 0.403535 0.764544 0.173401 0.255 Uiso 1 1 calc R U . . .
H17C H 0.322308 0.673173 0.173312 0.255 Uiso 1 1 calc R U . . .
C18A C 0.5633(14) 0.627(2) 0.1822(13) 0.176(10) Uani 1 1 d D U . . .
H18A H 0.617204 0.576250 0.190388 0.264 Uiso 1 1 calc R U . . .
H18B H 0.549983 0.656751 0.229266 0.264 Uiso 1 1 calc R U . . .
H18C H 0.577511 0.688881 0.150547 0.264 Uiso 1 1 calc R U . . .
C19A C 0.5495(12) 0.0175(15) 0.1892(9) 0.106(6) Uani 1 1 d D U . . .
H19A H 0.543163 0.020655 0.135642 0.160 Uiso 1 1 calc R U . . .
H19B H 0.542426 -0.060212 0.204862 0.160 Uiso 1 1 calc R U . . .
H19C H 0.611338 0.045414 0.209776 0.160 Uiso 1 1 calc R U . . .
C20A C 0.4729(9) 0.0910(12) 0.2167(7) 0.077(4) Uani 1 1 d D U . . .
H20A H 0.483399 0.170408 0.202587 0.092 Uiso 1 1 calc R U . . .
C21A C 0.3743(11) 0.0572(16) 0.1838(9) 0.110(6) Uani 1 1 d D U . . .
H21A H 0.328857 0.100790 0.208134 0.132 Uiso 1 1 calc R U . . .
H21B H 0.365058 -0.023035 0.194552 0.132 Uiso 1 1 calc R U . . .
C22A C 0.3529(15) 0.075(2) 0.1002(9) 0.144(8) Uani 1 1 d D U . . .
H22A H 0.285159 0.072552 0.085351 0.216 Uiso 1 1 calc R U . . .
H22B H 0.383233 0.016424 0.074778 0.216 Uiso 1 1 calc R U . . .
H22C H 0.376828 0.148686 0.087541 0.216 Uiso 1 1 calc R U . . .
C23A C 0.5028(13) 0.1294(12) 0.4409(7) 0.095(5) Uani 1 1 d D U . . .
H23A H 0.516493 0.188431 0.477705 0.143 Uiso 1 1 calc R U . . .
H23B H 0.555498 0.076865 0.444266 0.143 Uiso 1 1 calc R U . . .
H23C H 0.446129 0.089167 0.449611 0.143 Uiso 1 1 calc R U . . .
P1B P 0.9993(3) 0.6878(3) 0.3627(2) 0.0731(10) Uani 1 1 d D . . . .
P2B P 0.9990(3) 0.8977(3) 0.3376(2) 0.0736(10) Uani 1 1 d D . . . .
O1B O 0.9727(6) 0.9114(7) 0.2496(5) 0.076(2) Uani 1 1 d D . . . .
N1B N 0.9226(6) 0.7906(9) 0.3551(6) 0.079(3) Uani 1 1 d D . . . .
N2B N 1.0759(6) 0.7840(8) 0.3421(6) 0.079(3) Uani 1 1 d D . . . .
N3B N 0.9783(8) 0.5868(9) 0.3054(6) 0.078(3) Uani 1 1 d D . . . .
H3NB H 0.981558 0.518367 0.323161 0.118 Uiso 1 1 calc R U . . .
C1B C 0.8201(8) 0.7968(12) 0.3640(7) 0.078(3) Uani 1 1 d D U . . .
C2B C 0.8061(11) 0.9085(13) 0.4042(9) 0.094(5) Uani 1 1 d D U . . .
H2D H 0.826829 0.971154 0.375975 0.142 Uiso 1 1 calc R U . . .
H2E H 0.842937 0.907082 0.452942 0.142 Uiso 1 1 calc R U . . .
H2F H 0.739750 0.917902 0.409204 0.142 Uiso 1 1 calc R U . . .
C3B C 0.7901(12) 0.7039(14) 0.4077(11) 0.119(7) Uani 1 1 d D U . . .
H3D H 0.722586 0.709026 0.409179 0.179 Uiso 1 1 calc R U . . .
H3E H 0.823269 0.708119 0.457676 0.179 Uiso 1 1 calc R U . . .
H3F H 0.804553 0.632437 0.385493 0.179 Uiso 1 1 calc R U . . .
C4B C 0.7625(9) 0.797(2) 0.2883(9) 0.129(6) Uani 1 1 d D U . . .
H4D H 0.789530 0.850316 0.256592 0.193 Uiso 1 1 calc R U . . .
H4E H 0.697938 0.818597 0.292564 0.193 Uiso 1 1 calc R U . . .
H4F H 0.763042 0.721620 0.266990 0.193 Uiso 1 1 calc R U . . .
C5B C 1.1813(8) 0.7901(13) 0.3578(7) 0.085(4) Uani 1 1 d D U . . .
C6B C 1.2123(10) 0.8535(15) 0.4287(8) 0.117(6) Uani 1 1 d D U . . .
H6D H 1.280466 0.849219 0.440375 0.175 Uiso 1 1 calc R U . . .
H6E H 1.182999 0.820025 0.468529 0.175 Uiso 1 1 calc R U . . .
H6F H 1.193208 0.932171 0.422628 0.175 Uiso 1 1 calc R U . . .
C7B C 1.2233(11) 0.6733(12) 0.3593(10) 0.114(6) Uani 1 1 d D U . . .
H7D H 1.290945 0.678793 0.358552 0.171 Uiso 1 1 calc R U . . .
H7E H 1.194851 0.631150 0.316360 0.171 Uiso 1 1 calc R U . . .
H7F H 1.211146 0.634528 0.403981 0.171 Uiso 1 1 calc R U . . .
C8B C 1.2126(9) 0.8548(13) 0.2929(9) 0.106(6) Uani 1 1 d D U . . .
H8D H 1.279761 0.870469 0.302908 0.159 Uiso 1 1 calc R U . . .
H8E H 1.177995 0.925557 0.286156 0.159 Uiso 1 1 calc R U . . .
H8F H 1.199837 0.809581 0.248252 0.159 Uiso 1 1 calc R U . . .
C9B C 0.9753(12) 1.0235(12) 0.2149(8) 0.097(5) Uani 1 1 d D U . . .
H9B H 1.027000 1.069841 0.241305 0.116 Uiso 1 1 calc R U . . .
C10B C 0.8820(15) 1.084(2) 0.2132(11) 0.171(10) Uani 1 1 d D U . . .
H10C H 0.833511 1.031896 0.226956 0.205 Uiso 1 1 calc R U . . .
H10D H 0.887674 1.148086 0.247261 0.205 Uiso 1 1 calc R U . . .
C11B C 0.8580(15) 1.122(2) 0.1346(12) 0.180(11) Uani 1 1 d D U . . .
H11B H 0.813407 1.186307 0.123798 0.215 Uiso 1 1 calc R U . . .
C12B C 0.9536(13) 1.1268(15) 0.1052(9) 0.119(6) Uani 1 1 d D U . . .
C13B C 0.9854(11) 1.0154(13) 0.1349(9) 0.100(5) Uani 1 1 d D U . . .
C14B C 0.9111(15) 0.9302(18) 0.0963(13) 0.179(10) Uani 1 1 d D U . . .
H14C H 0.919512 0.914996 0.044736 0.215 Uiso 1 1 calc R U . . .
H14D H 0.909028 0.859062 0.123662 0.215 Uiso 1 1 calc R U . . .
C15B C 0.8294(17) 1.005(2) 0.1032(16) 0.209(13) Uani 1 1 d D U . . .
H15C H 0.788852 0.967990 0.135430 0.251 Uiso 1 1 calc R U . . .
H15D H 0.792406 1.013764 0.054251 0.251 Uiso 1 1 calc R U . . .
C16B C 0.9493(18) 1.147(2) 0.0236(11) 0.181(10) Uani 1 1 d D U . . .
H16D H 0.927290 1.223620 0.012100 0.272 Uiso 1 1 calc R U . . .
H16E H 0.906029 1.093500 -0.003118 0.272 Uiso 1 1 calc R U . . .
H16F H 1.011770 1.137513 0.009172 0.272 Uiso 1 1 calc R U . . .
C17B C 1.0121(18) 1.221(2) 0.1444(13) 0.212(12) Uani 1 1 d D U . . .
H17D H 1.039357 1.266775 0.108302 0.319 Uiso 1 1 calc R U . . .
H17E H 1.062317 1.189158 0.179264 0.319 Uiso 1 1 calc R U . . .
H17F H 0.972112 1.268570 0.170729 0.319 Uiso 1 1 calc R U . . .
C18B C 1.0786(13) 0.9774(18) 0.1193(12) 0.169(10) Uani 1 1 d D U . . .
H18D H 1.092619 0.903797 0.141708 0.254 Uiso 1 1 calc R U . . .
H18E H 1.126322 1.031381 0.139612 0.254 Uiso 1 1 calc R U . . .
H18F H 1.078522 0.971848 0.066184 0.254 Uiso 1 1 calc R U . . .
C19B C 1.0396(11) 0.5712(17) 0.1854(9) 0.107(5) Uani 1 1 d D U . . .
H19D H 1.020047 0.568380 0.132432 0.160 Uiso 1 1 calc R U . . .
H19E H 1.065408 0.498358 0.202362 0.160 Uiso 1 1 calc R U . . .
H19F H 1.087368 0.629259 0.196579 0.160 Uiso 1 1 calc R U . . .
C20B C 0.9537(9) 0.5990(12) 0.2250(7) 0.071(4) Uani 1 1 d D U . . .
H20B H 0.936104 0.678920 0.214315 0.085 Uiso 1 1 calc R U . . .
C21B C 0.8689(11) 0.5262(15) 0.1989(8) 0.099(5) Uani 1 1 d D U . . .
H21C H 0.818915 0.542252 0.229393 0.119 Uiso 1 1 calc R U . . .
H21D H 0.886533 0.446348 0.205990 0.119 Uiso 1 1 calc R U . . .
C22B C 0.8301(14) 0.5456(18) 0.1173(10) 0.125(7) Uani 1 1 d D U . . .
H22D H 0.771613 0.503763 0.105217 0.188 Uiso 1 1 calc R U . . .
H22E H 0.875950 0.519595 0.086331 0.188 Uiso 1 1 calc R U . . .
H22F H 0.818203 0.625683 0.108861 0.188 Uiso 1 1 calc R U . . .
C23B C 1.0213(12) 0.6218(12) 0.4487(7) 0.094(5) Uani 1 1 d D U . . .
H23D H 1.032063 0.678788 0.487247 0.142 Uiso 1 1 calc R U . . .
H23E H 1.076806 0.574089 0.450193 0.142 Uiso 1 1 calc R U . . .
H23F H 0.967266 0.575796 0.456669 0.142 Uiso 1 1 calc R U . . .
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'
I I -0.3257 6.8362 '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
N3A P1A N2A 114.7(6) . . ?
N3A P1A N1A 117.7(6) . . ?
N2A P1A N1A 85.6(5) . . ?
N3A P1A C23A 104.1(7) . . ?
N2A P1A C23A 118.5(7) . . ?
N1A P1A C23A 116.4(7) . . ?
O1A P2A N2A 99.5(5) . . ?
O1A P2A N1A 103.4(5) . . ?
N2A P2A N1A 80.5(4) . . ?
C9A O1A P2A 119.5(8) . . ?
C1A N1A P1A 133.9(8) . . ?
C1A N1A P2A 126.6(8) . . ?
P1A N1A P2A 96.6(5) . . ?
C5A N2A P1A 133.0(9) . . ?
C5A N2A P2A 129.5(9) . . ?
P1A N2A P2A 97.1(4) . . ?
C20A N3A P1A 125.5(9) . . ?
C20A N3A H3NA 117.3 . . ?
P1A N3A H3NA 117.3 . . ?
C3A C1A N1A 111.8(11) . . ?
C3A C1A C4A 110.5(14) . . ?
N1A C1A C4A 107.9(10) . . ?
C3A C1A C2A 109.6(12) . . ?
N1A C1A C2A 107.9(11) . . ?
C4A C1A C2A 109.0(12) . . ?
C1A C2A H2A 109.5 . . ?
C1A C2A H2B 109.5 . . ?
H2A C2A H2B 109.5 . . ?
C1A C2A H2C 109.5 . . ?
H2A C2A H2C 109.5 . . ?
H2B C2A H2C 109.5 . . ?
C1A C3A H3A 109.5 . . ?
C1A C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
C1A C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
C1A C4A H4A 109.5 . . ?
C1A C4A H4B 109.5 . . ?
H4A C4A H4B 109.5 . . ?
C1A C4A H4C 109.5 . . ?
H4A C4A H4C 109.5 . . ?
H4B C4A H4C 109.5 . . ?
N2A C5A C7A 110.9(12) . . ?
N2A C5A C6A 108.5(12) . . ?
C7A C5A C6A 111.0(11) . . ?
N2A C5A C8A 107.9(10) . . ?
C7A C5A C8A 108.8(13) . . ?
C6A C5A C8A 109.7(14) . . ?
C5A C6A H6A 109.5 . . ?
C5A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C5A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C5A C7A H7A 109.5 . . ?
C5A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C5A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
C5A C8A H8A 109.5 . . ?
C5A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C5A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
O1A C9A C13A 112.8(12) . . ?
O1A C9A C10A 109.6(12) . . ?
C13A C9A C10A 101.1(12) . . ?
O1A C9A H9A 111.0 . . ?
C13A C9A H9A 111.0 . . ?
C10A C9A H9A 111.0 . . ?
C11A C10A C9A 106.0(15) . . ?
C11A C10A H10A 110.5 . . ?
C9A C10A H10A 110.5 . . ?
C11A C10A H10B 110.5 . . ?
C9A C10A H10B 110.5 . . ?
H10A C10A H10B 108.7 . . ?
C10A C11A C15A 99.0(17) . . ?
C10A C11A C12A 101.9(15) . . ?
C15A C11A C12A 96.2(15) . . ?
C10A C11A H11A 118.5 . . ?
C15A C11A H11A 118.5 . . ?
C12A C11A H11A 118.5 . . ?
C13A C12A C16A 119.2(16) . . ?
C13A C12A C17A 112.3(15) . . ?
C16A C12A C17A 111.3(16) . . ?
C13A C12A C11A 94.7(13) . . ?
C16A C12A C11A 113.2(16) . . ?
C17A C12A C11A 104.0(15) . . ?
C12A C13A C18A 112.8(16) . . ?
C12A C13A C9A 103.1(12) . . ?
C18A C13A C9A 114.0(15) . . ?
C12A C13A C14A 105.0(14) . . ?
C18A C13A C14A 110.6(14) . . ?
C9A C13A C14A 110.8(14) . . ?
C15A C14A C13A 95.7(14) . . ?
C15A C14A H14A 112.6 . . ?
C13A C14A H14A 112.6 . . ?
C15A C14A H14B 112.6 . . ?
C13A C14A H14B 112.6 . . ?
H14A C14A H14B 110.1 . . ?
C14A C15A C11A 112.0(17) . . ?
C14A C15A H15A 109.2 . . ?
C11A C15A H15A 109.2 . . ?
C14A C15A H15B 109.2 . . ?
C11A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N3A C20A C21A 110.5(11) . . ?
N3A C20A C19A 108.7(11) . . ?
C21A C20A C19A 112.9(12) . . ?
N3A C20A H20A 108.2 . . ?
C21A C20A H20A 108.2 . . ?
C19A C20A H20A 108.2 . . ?
C20A C21A C22A 114.3(14) . . ?
C20A C21A H21A 108.7 . . ?
C22A C21A H21A 108.7 . . ?
C20A C21A H21B 108.7 . . ?
C22A C21A H21B 108.7 . . ?
H21A C21A H21B 107.6 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
P1A C23A H23A 109.5 . . ?
P1A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
P1A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N3B P1B N1B 116.0(6) . . ?
N3B P1B N2B 116.1(6) . . ?
N1B P1B N2B 85.8(5) . . ?
N3B P1B C23B 104.6(7) . . ?
N1B P1B C23B 116.7(6) . . ?
N2B P1B C23B 117.8(7) . . ?
O1B P2B N1B 100.9(5) . . ?
O1B P2B N2B 100.9(5) . . ?
N1B P2B N2B 80.5(4) . . ?
C9B O1B P2B 120.3(8) . . ?
C1B N1B P1B 133.2(8) . . ?
C1B N1B P2B 129.4(8) . . ?
P1B N1B P2B 97.3(4) . . ?
C5B N2B P1B 132.0(9) . . ?
C5B N2B P2B 126.0(9) . . ?
P1B N2B P2B 96.3(4) . . ?
C20B N3B P1B 125.6(9) . . ?
C20B N3B H3NB 117.2 . . ?
P1B N3B H3NB 117.2 . . ?
C3B C1B N1B 112.7(11) . . ?
C3B C1B C4B 109.7(13) . . ?
N1B C1B C4B 108.8(10) . . ?
C3B C1B C2B 108.7(10) . . ?
N1B C1B C2B 106.6(10) . . ?
C4B C1B C2B 110.3(13) . . ?
C1B C2B H2D 109.5 . . ?
C1B C2B H2E 109.5 . . ?
H2D C2B H2E 109.5 . . ?
C1B C2B H2F 109.5 . . ?
H2D C2B H2F 109.5 . . ?
H2E C2B H2F 109.5 . . ?
C1B C3B H3D 109.5 . . ?
C1B C3B H3E 109.5 . . ?
H3D C3B H3E 109.5 . . ?
C1B C3B H3F 109.5 . . ?
H3D C3B H3F 109.5 . . ?
H3E C3B H3F 109.5 . . ?
C1B C4B H4D 109.5 . . ?
C1B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C1B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
N2B C5B C7B 110.3(11) . . ?
N2B C5B C6B 111.1(11) . . ?
C7B C5B C6B 111.7(12) . . ?
N2B C5B C8B 105.5(10) . . ?
C7B C5B C8B 108.5(12) . . ?
C6B C5B C8B 109.5(13) . . ?
C5B C6B H6D 109.5 . . ?
C5B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C5B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C5B C7B H7D 109.5 . . ?
C5B C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
C5B C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
C5B C8B H8D 109.5 . . ?
C5B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C5B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
O1B C9B C13B 112.0(11) . . ?
O1B C9B C10B 111.0(13) . . ?
C13B C9B C10B 102.2(13) . . ?
O1B C9B H9B 110.5 . . ?
C13B C9B H9B 110.5 . . ?
C10B C9B H9B 110.5 . . ?
C11B C10B C9B 104.6(15) . . ?
C11B C10B H10C 110.8 . . ?
C9B C10B H10C 110.8 . . ?
C11B C10B H10D 110.8 . . ?
C9B C10B H10D 110.8 . . ?
H10C C10B H10D 108.9 . . ?
C10B C11B C12B 104.1(16) . . ?
C10B C11B C15B 95.4(18) . . ?
C12B C11B C15B 96.0(17) . . ?
C10B C11B H11B 118.9 . . ?
C12B C11B H11B 118.9 . . ?
C15B C11B H11B 118.9 . . ?
C13B C12B C16B 118.5(17) . . ?
C13B C12B C17B 111.2(16) . . ?
C16B C12B C17B 107.3(17) . . ?
C13B C12B C11B 94.9(13) . . ?
C16B C12B C11B 115.6(16) . . ?
C17B C12B C11B 108.7(16) . . ?
C18B C13B C12B 116.4(15) . . ?
C18B C13B C9B 114.7(15) . . ?
C12B C13B C9B 103.7(12) . . ?
C18B C13B C14B 107.1(15) . . ?
C12B C13B C14B 104.7(14) . . ?
C9B C13B C14B 109.6(14) . . ?
C15B C14B C13B 94.3(14) . . ?
C15B C14B H14C 112.9 . . ?
C13B C14B H14C 112.9 . . ?
C15B C14B H14D 112.9 . . ?
C13B C14B H14D 112.9 . . ?
H14C C14B H14D 110.3 . . ?
C14B C15B C11B 113.3(18) . . ?
C14B C15B H15C 108.9 . . ?
C11B C15B H15C 108.9 . . ?
C14B C15B H15D 108.9 . . ?
C11B C15B H15D 108.9 . . ?
H15C C15B H15D 107.7 . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N3B C20B C21B 109.5(11) . . ?
N3B C20B C19B 110.4(11) . . ?
C21B C20B C19B 112.8(12) . . ?
N3B C20B H20B 108.0 . . ?
C21B C20B H20B 108.0 . . ?
C19B C20B H20B 108.0 . . ?
C20B C21B C22B 113.0(13) . . ?
C20B C21B H21C 109.0 . . ?
C22B C21B H21C 109.0 . . ?
C20B C21B H21D 109.0 . . ?
C22B C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
P1B C23B H23D 109.5 . . ?
P1B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
P1B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 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
P1A N3A 1.590(11) . ?
P1A N2A 1.644(9) . ?
P1A N1A 1.646(10) . ?
P1A C23A 1.748(13) . ?
P2A O1A 1.614(9) . ?
P2A N2A 1.724(9) . ?
P2A N1A 1.736(10) . ?
O1A C9A 1.474(16) . ?
N1A C1A 1.497(13) . ?
N2A C5A 1.490(13) . ?
N3A C20A 1.474(16) . ?
N3A H3NA 0.8700 . ?
C1A C3A 1.444(19) . ?
C1A C4A 1.517(18) . ?
C1A C2A 1.531(17) . ?
C2A H2A 0.9700 . ?
C2A H2B 0.9700 . ?
C2A H2C 0.9700 . ?
C3A H3A 0.9700 . ?
C3A H3B 0.9700 . ?
C3A H3C 0.9700 . ?
C4A H4A 0.9700 . ?
C4A H4B 0.9700 . ?
C4A H4C 0.9700 . ?
C5A C7A 1.503(19) . ?
C5A C6A 1.510(18) . ?
C5A C8A 1.531(17) . ?
C6A H6A 0.9700 . ?
C6A H6B 0.9700 . ?
C6A H6C 0.9700 . ?
C7A H7A 0.9700 . ?
C7A H7B 0.9700 . ?
C7A H7C 0.9700 . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C8A H8C 0.9700 . ?
C9A C13A 1.484(19) . ?
C9A C10A 1.521(19) . ?
C9A H9A 0.9900 . ?
C10A C11A 1.48(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C11A C15A 1.54(2) . ?
C11A C12A 1.55(2) . ?
C11A H11A 0.9900 . ?
C12A C13A 1.48(2) . ?
C12A C16A 1.50(2) . ?
C12A C17A 1.52(2) . ?
C13A C18A 1.481(19) . ?
C13A C14A 1.54(2) . ?
C14A C15A 1.49(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A H16C 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A C20A 1.532(17) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C20A C21A 1.508(18) . ?
C20A H20A 0.9900 . ?
C21A C22A 1.53(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A H23C 0.9700 . ?
P1B N3B 1.588(11) . ?
P1B N1B 1.628(10) . ?
P1B N2B 1.654(10) . ?
P1B C23B 1.743(13) . ?
P2B O1B 1.607(9) . ?
P2B N1B 1.728(9) . ?
P2B N2B 1.729(9) . ?
O1B C9B 1.470(16) . ?
N1B C1B 1.496(12) . ?
N2B C5B 1.497(13) . ?
N3B C20B 1.468(15) . ?
N3B H3NB 0.8700 . ?
C1B C3B 1.454(18) . ?
C1B C4B 1.510(17) . ?
C1B C2B 1.535(17) . ?
C2B H2D 0.9700 . ?
C2B H2E 0.9700 . ?
C2B H2F 0.9700 . ?
C3B H3D 0.9700 . ?
C3B H3E 0.9700 . ?
C3B H3F 0.9700 . ?
C4B H4D 0.9700 . ?
C4B H4E 0.9700 . ?
C4B H4F 0.9700 . ?
C5B C7B 1.503(19) . ?
C5B C6B 1.508(18) . ?
C5B C8B 1.525(17) . ?
C6B H6D 0.9700 . ?
C6B H6E 0.9700 . ?
C6B H6F 0.9700 . ?
C7B H7D 0.9700 . ?
C7B H7E 0.9700 . ?
C7B H7F 0.9700 . ?
C8B H8D 0.9700 . ?
C8B H8E 0.9700 . ?
C8B H8F 0.9700 . ?
C9B C13B 1.49(2) . ?
C9B C10B 1.506(19) . ?
C9B H9B 0.9900 . ?
C10B C11B 1.50(2) . ?
C10B H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C11B C12B 1.53(2) . ?
C11B C15B 1.54(2) . ?
C11B H11B 0.9900 . ?
C12B C13B 1.47(2) . ?
C12B C16B 1.50(2) . ?
C12B C17B 1.51(2) . ?
C13B C18B 1.468(19) . ?
C13B C14B 1.56(2) . ?
C14B C15B 1.48(2) . ?
C14B H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C15B H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C16B H16F 0.9700 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B C20B 1.537(16) . ?
C19B H19D 0.9700 . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C20B C21B 1.509(17) . ?
C20B H20B 0.9900 . ?
C21B C22B 1.53(2) . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22B H22D 0.9700 . ?
C22B H22E 0.9700 . ?
C22B H22F 0.9700 . ?
C23B H23D 0.9700 . ?
C23B H23E 0.9700 . ?
C23B H23F 0.9700 . ?
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
N2A P2A O1A C9A -158.3(9) . . . . ?
N1A P2A O1A C9A 119.3(9) . . . . ?
N3A P1A N1A C1A 80.3(13) . . . . ?
N2A P1A N1A C1A -164.1(12) . . . . ?
C23A P1A N1A C1A -44.3(15) . . . . ?
N3A P1A N1A P2A -119.2(6) . . . . ?
N2A P1A N1A P2A -3.5(6) . . . . ?
C23A P1A N1A P2A 116.2(7) . . . . ?
O1A P2A N1A C1A -96.4(11) . . . . ?
N2A P2A N1A C1A 166.0(11) . . . . ?
O1A P2A N1A P1A 101.0(6) . . . . ?
N2A P2A N1A P1A 3.4(5) . . . . ?
N3A P1A N2A C5A -65.6(13) . . . . ?
N1A P1A N2A C5A 175.8(12) . . . . ?
C23A P1A N2A C5A 58.0(14) . . . . ?
N3A P1A N2A P2A 122.1(6) . . . . ?
N1A P1A N2A P2A 3.6(6) . . . . ?
C23A P1A N2A P2A -114.2(7) . . . . ?
O1A P2A N2A C5A 81.8(11) . . . . ?
N1A P2A N2A C5A -176.1(11) . . . . ?
O1A P2A N2A P1A -105.5(5) . . . . ?
N1A P2A N2A P1A -3.4(6) . . . . ?
N2A P1A N3A C20A -47.1(13) . . . . ?
N1A P1A N3A C20A 51.3(13) . . . . ?
C23A P1A N3A C20A -178.2(12) . . . . ?
P1A N1A C1A C3A -19.6(19) . . . . ?
P2A N1A C1A C3A -175.3(11) . . . . ?
P1A N1A C1A C4A -141.3(13) . . . . ?
P2A N1A C1A C4A 63.0(15) . . . . ?
P1A N1A C1A C2A 101.0(14) . . . . ?
P2A N1A C1A C2A -54.7(15) . . . . ?
P1A N2A C5A C7A -12.9(18) . . . . ?
P2A N2A C5A C7A 157.2(11) . . . . ?
P1A N2A C5A C6A -135.0(13) . . . . ?
P2A N2A C5A C6A 35.1(16) . . . . ?
P1A N2A C5A C8A 106.2(14) . . . . ?
P2A N2A C5A C8A -83.7(15) . . . . ?
P2A O1A C9A C13A 128.3(11) . . . . ?
P2A O1A C9A C10A -119.9(11) . . . . ?
O1A C9A C10A C11A -127.7(15) . . . . ?
C13A C9A C10A C11A -8.5(19) . . . . ?
C9A C10A C11A C15A 72.8(19) . . . . ?
C9A C10A C11A C12A -25.5(19) . . . . ?
C10A C11A C12A C13A 49.2(16) . . . . ?
C15A C11A C12A C13A -51.4(16) . . . . ?
C10A C11A C12A C16A 173.8(17) . . . . ?
C15A C11A C12A C16A 73(2) . . . . ?
C10A C11A C12A C17A -65.2(18) . . . . ?
C15A C11A C12A C17A -165.8(16) . . . . ?
C16A C12A C13A C18A 60(2) . . . . ?
C17A C12A C13A C18A -72(2) . . . . ?
C11A C12A C13A C18A -179.7(15) . . . . ?
C16A C12A C13A C9A -176.2(16) . . . . ?
C17A C12A C13A C9A 51.0(18) . . . . ?
C11A C12A C13A C9A -56.3(14) . . . . ?
C16A C12A C13A C14A -60(2) . . . . ?
C17A C12A C13A C14A 167.1(15) . . . . ?
C11A C12A C13A C14A 59.9(15) . . . . ?
O1A C9A C13A C12A 158.7(12) . . . . ?
C10A C9A C13A C12A 41.8(16) . . . . ?
O1A C9A C13A C18A -78.8(18) . . . . ?
C10A C9A C13A C18A 164.3(17) . . . . ?
O1A C9A C13A C14A 46.8(16) . . . . ?
C10A C9A C13A C14A -70.1(16) . . . . ?
C12A C13A C14A C15A -39.6(18) . . . . ?
C18A C13A C14A C15A -161.5(18) . . . . ?
C9A C13A C14A C15A 71.0(18) . . . . ?
C13A C14A C15A C11A 3(2) . . . . ?
C10A C11A C15A C14A -73(2) . . . . ?
C12A C11A C15A C14A 31(2) . . . . ?
P1A N3A C20A C21A -104.7(14) . . . . ?
P1A N3A C20A C19A 131.0(12) . . . . ?
N3A C20A C21A C22A 172.7(15) . . . . ?
C19A C20A C21A C22A -65(2) . . . . ?
N1B P2B O1B C9B 145.3(9) . . . . ?
N2B P2B O1B C9B -132.4(9) . . . . ?
N3B P1B N1B C1B 63.4(13) . . . . ?
N2B P1B N1B C1B -179.6(12) . . . . ?
C23B P1B N1B C1B -60.5(14) . . . . ?
N3B P1B N1B P2B -119.7(6) . . . . ?
N2B P1B N1B P2B -2.6(6) . . . . ?
C23B P1B N1B P2B 116.4(7) . . . . ?
O1B P2B N1B C1B -81.0(11) . . . . ?
N2B P2B N1B C1B 179.6(11) . . . . ?
O1B P2B N1B P1B 101.9(5) . . . . ?
N2B P2B N1B P1B 2.6(6) . . . . ?
N3B P1B N2B C5B -87.0(13) . . . . ?
N1B P1B N2B C5B 156.0(12) . . . . ?
C23B P1B N2B C5B 38.0(14) . . . . ?
N3B P1B N2B P2B 119.6(6) . . . . ?
N1B P1B N2B P2B 2.6(6) . . . . ?
C23B P1B N2B P2B -115.4(7) . . . . ?
O1B P2B N2B C5B 102.4(10) . . . . ?
N1B P2B N2B C5B -158.2(10) . . . . ?
O1B P2B N2B P1B -101.9(5) . . . . ?
N1B P2B N2B P1B -2.5(5) . . . . ?
N1B P1B N3B C20B 48.8(12) . . . . ?
N2B P1B N3B C20B -49.7(13) . . . . ?
C23B P1B N3B C20B 178.8(12) . . . . ?
P1B N1B C1B C3B 20.6(17) . . . . ?
P2B N1B C1B C3B -155.4(11) . . . . ?
P1B N1B C1B C4B -101.3(15) . . . . ?
P2B N1B C1B C4B 82.7(15) . . . . ?
P1B N1B C1B C2B 139.7(12) . . . . ?
P2B N1B C1B C2B -36.3(15) . . . . ?
P1B N2B C5B C7B 31.7(17) . . . . ?
P2B N2B C5B C7B 178.4(10) . . . . ?
P1B N2B C5B C6B -92.8(15) . . . . ?
P2B N2B C5B C6B 53.9(15) . . . . ?
P1B N2B C5B C8B 148.7(11) . . . . ?
P2B N2B C5B C8B -64.6(14) . . . . ?
P2B O1B C9B C13B 158.2(10) . . . . ?
P2B O1B C9B C10B -88.3(15) . . . . ?
O1B C9B C10B C11B -130.0(16) . . . . ?
C13B C9B C10B C11B -10(2) . . . . ?
C9B C10B C11B C12B -23(2) . . . . ?
C9B C10B C11B C15B 75(2) . . . . ?
C10B C11B C12B C13B 46.4(18) . . . . ?
C15B C11B C12B C13B -50.7(17) . . . . ?
C10B C11B C12B C16B 171.4(19) . . . . ?
C15B C11B C12B C16B 74(2) . . . . ?
C10B C11B C12B C17B -68(2) . . . . ?
C15B C11B C12B C17B -165.1(18) . . . . ?
C16B C12B C13B C18B 56(2) . . . . ?
C17B C12B C13B C18B -69(2) . . . . ?
C11B C12B C13B C18B 178.9(16) . . . . ?
C16B C12B C13B C9B -176.8(17) . . . . ?
C17B C12B C13B C9B 58.2(18) . . . . ?
C11B C12B C13B C9B -54.1(15) . . . . ?
C16B C12B C13B C14B -62(2) . . . . ?
C17B C12B C13B C14B 173.1(16) . . . . ?
C11B C12B C13B C14B 60.9(15) . . . . ?
O1B C9B C13B C18B -71.1(18) . . . . ?
C10B C9B C13B C18B 170.0(17) . . . . ?
O1B C9B C13B C12B 160.8(13) . . . . ?
C10B C9B C13B C12B 41.9(18) . . . . ?
O1B C9B C13B C14B 49.4(17) . . . . ?
C10B C9B C13B C14B -69.5(17) . . . . ?
C18B C13B C14B C15B -165.3(19) . . . . ?
C12B C13B C14B C15B -41(2) . . . . ?
C9B C13B C14B C15B 70(2) . . . . ?
C13B C14B C15B C11B 6(3) . . . . ?
C10B C11B C15B C14B -76(3) . . . . ?
C12B C11B C15B C14B 29(3) . . . . ?
P1B N3B C20B C21B -132.2(12) . . . . ?
P1B N3B C20B C19B 103.2(13) . . . . ?
N3B C20B C21B C22B 172.3(14) . . . . ?
C19B C20B C21B C22B -64(2) . . . . ?
