# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2105705'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Peel'
_cambridge_crystallographer_crsid ajp208
_cambridge_sample_id             AJP525A
_cambridge_data_id               DW_K1_0043
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H35 Cl N2 O P2'
_chemical_formula_sum            'C18 H35 Cl N2 O P2'
_chemical_formula_weight         392.87
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2116(2)
_cell_length_b                   22.6532(5)
_cell_length_c                   10.5288(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.8686(9)
_cell_angle_gamma                90
_cell_volume                     2209.73(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    38732
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.002
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16786
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.567
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.856
_reflns_number_total             8105
_reflns_number_gt                6708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_max     0.624
_reflns_Friedel_fraction_full    0.717

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.22      76     82     92.7     5.28    337.26   51.10  0.0407  0.0244
 3.22 - 2.13     178    178    100.0     6.01    210.99   55.43  0.0284  0.0190
 2.13 - 1.69     251    251    100.0     5.93    136.10   52.58  0.0324  0.0183
 1.69 - 1.47     253    253    100.0     5.95     82.46   48.51  0.0435  0.0187
 1.47 - 1.33     267    267    100.0     5.60     67.77   43.67  0.0495  0.0211
 1.33 - 1.24     241    241    100.0     4.86     56.37   39.30  0.0542  0.0233
 1.24 - 1.16     275    276     99.6     4.58     48.38   36.07  0.0569  0.0241
 1.16 - 1.11     220    220    100.0     4.22     36.38   29.66  0.0631  0.0281
 1.11 - 1.06     253    253    100.0     3.71     25.50   23.42  0.0685  0.0356
 1.06 - 1.01     306    307     99.7     3.18     21.64   19.75  0.0691  0.0428
 1.01 - 0.98     231    231    100.0     2.80     18.29   15.88  0.0811  0.0548
 0.98 - 0.95     235    236     99.6     2.70     14.40   13.72  0.0814  0.0673
 0.95 - 0.92     271    278     97.5     2.55     14.52   12.27  0.0868  0.0744
 0.92 - 0.90     214    217     98.6     2.36     11.23    9.46  0.0877  0.1009
 0.90 - 0.87     329    337     97.6     2.15      8.99    7.50  0.0972  0.1330
 0.87 - 0.85     255    260     98.1     1.89      9.69    6.75  0.0978  0.1423
 0.85 - 0.83     281    294     95.6     1.73      8.05    5.46  0.1094  0.1817
 0.83 - 0.82     142    144     98.6     1.63      7.97    4.74  0.1007  0.1996
 0.82 - 0.80     303    320     94.7     1.54      6.16    3.73  0.1308  0.2678
 0.80 - 0.78     311    357     87.1     1.22      5.92    3.27  0.1240  0.3082
 0.78 - 0.77     148    219     67.6     0.84      4.04    2.08  0.2038  0.4757
#-------------------------------------------------------------------------------
 0.87 - 0.77    1440   1594     90.3     1.47      7.06    4.43  0.1118  0.2301
  Inf - 0.77    5040   5221     96.5     3.23     41.93   21.80  0.0440  0.0371
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_abs_structure_details 
;
Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         8105
_refine_ls_number_parameters     451
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.037

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
Cl1 Cl 0.10780(10) 0.50277(4) 0.72892(9) 0.0530(2) Uani 1 1 d . . . . .
P1 P 0.24731(9) 0.57027(4) 0.86330(9) 0.0388(2) Uani 1 1 d . . . . .
P2 P 0.18674(8) 0.67640(4) 0.76903(8) 0.03402(19) Uani 1 1 d . . . . .
O1 O 0.0521(2) 0.68599(9) 0.6193(2) 0.0340(5) Uani 1 1 d . . . . .
N1 N 0.2800(3) 0.61517(12) 0.7527(3) 0.0354(6) Uani 1 1 d . . . . .
N2 N 0.1327(3) 0.62519(12) 0.8591(3) 0.0367(6) Uani 1 1 d . . . . .
C1 C 0.4062(4) 0.61322(17) 0.7161(4) 0.0459(8) Uani 1 1 d . . . . .
C2 C 0.3980(4) 0.6676(2) 0.6271(5) 0.0656(11) Uani 1 1 d . . . . .
H2A H 0.306242 0.667327 0.543356 0.098 Uiso 1 1 calc R U . . .
H2B H 0.478211 0.666847 0.599234 0.098 Uiso 1 1 calc R U . . .
H2C H 0.404137 0.703329 0.681684 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3951(5) 0.5574(2) 0.6338(5) 0.0782(13) Uani 1 1 d . . . . .
H3A H 0.397924 0.523063 0.691578 0.117 Uiso 1 1 calc R U . . .
H3B H 0.476065 0.555436 0.607161 0.117 Uiso 1 1 calc R U . . .
H3C H 0.303977 0.557459 0.549375 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5451(4) 0.6141(3) 0.8475(5) 0.0889(16) Uani 1 1 d . . . . .
H4A H 0.551007 0.578623 0.902861 0.133 Uiso 1 1 calc R U . . .
H4B H 0.547251 0.649248 0.902750 0.133 Uiso 1 1 calc R U . . .
H4C H 0.627162 0.615118 0.822358 0.133 Uiso 1 1 calc R U . . .
C5 C 0.0727(4) 0.63490(17) 0.9635(3) 0.0418(8) Uani 1 1 d . . . . .
C6 C -0.0198(6) 0.5813(2) 0.9588(5) 0.0840(16) Uani 1 1 d . . . . .
H6A H 0.039866 0.545627 0.980367 0.126 Uiso 1 1 calc R U . . .
H6B H -0.098655 0.577793 0.865080 0.126 Uiso 1 1 calc R U . . .
H6C H -0.059908 0.586171 1.027905 0.126 Uiso 1 1 calc R U . . .
C7 C -0.0182(5) 0.6901(2) 0.9243(4) 0.0785(16) Uani 1 1 d . . . . .
H7A H 0.042929 0.724167 0.929381 0.118 Uiso 1 1 calc R U . . .
H7B H -0.063241 0.695782 0.989253 0.118 Uiso 1 1 calc R U . . .
H7C H -0.093463 0.686210 0.828699 0.118 Uiso 1 1 calc R U . . .
C8 C 0.1918(4) 0.6410(2) 1.1086(4) 0.0644(11) Uani 1 1 d . . . . .
H8A H 0.250435 0.675772 1.112247 0.097 Uiso 1 1 calc R U . . .
H8B H 0.252700 0.605653 1.131569 0.097 Uiso 1 1 calc R U . . .
H8C H 0.149773 0.645597 1.176270 0.097 Uiso 1 1 calc R U . . .
C9 C -0.0416(3) 0.63917(15) 0.5351(3) 0.0348(7) Uani 1 1 d . . . . .
H9A H -0.045885 0.606811 0.597830 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0054(3) 0.61345(17) 0.4252(3) 0.0483(8) Uani 1 1 d . . . . .
H10A H 0.034406 0.571559 0.445296 0.058 Uiso 1 1 calc R U . . .
H10B H 0.086436 0.636226 0.421493 0.058 Uiso 1 1 calc R U . . .
C11 C -0.1324(4) 0.61978(18) 0.2879(4) 0.0542(9) Uani 1 1 d . . . . .
H11A H -0.137716 0.591754 0.212459 0.065 Uiso 1 1 calc R U . . .
C12 C -0.2529(4) 0.61211(17) 0.3360(4) 0.0469(9) Uani 1 1 d . . . . .
C13 C -0.1936(3) 0.66246(16) 0.4483(3) 0.0410(8) Uani 1 1 d . . . . .
C14 C -0.1806(4) 0.71420(16) 0.3584(4) 0.0471(9) Uani 1 1 d . . . . .
H14A H -0.272614 0.736261 0.315108 0.057 Uiso 1 1 calc R U . . .
H14B H -0.103039 0.741741 0.415936 0.057 Uiso 1 1 calc R U . . .
C15 C -0.1441(4) 0.68456(19) 0.2458(4) 0.0572(10) Uani 1 1 d . . . . .
H15A H -0.221795 0.690838 0.150950 0.069 Uiso 1 1 calc R U . . .
H15B H -0.051891 0.699523 0.248537 0.069 Uiso 1 1 calc R U . . .
C16 C -0.2558(5) 0.55101(19) 0.3980(5) 0.0687(12) Uani 1 1 d . . . . .
H16A H -0.287792 0.521452 0.323099 0.103 Uiso 1 1 calc R U . . .
H16B H -0.322636 0.551632 0.442850 0.103 Uiso 1 1 calc R U . . .
H16C H -0.158719 0.540955 0.467628 0.103 Uiso 1 1 calc R U . . .
C17 C -0.4074(4) 0.6250(2) 0.2253(4) 0.0694(13) Uani 1 1 d . . . . .
H17A H -0.435756 0.594919 0.151753 0.104 Uiso 1 1 calc R U . . .
H17B H -0.409833 0.664032 0.184025 0.104 Uiso 1 1 calc R U . . .
H17C H -0.474467 0.624372 0.269854 0.104 Uiso 1 1 calc R U . . .
C18 C -0.2790(4) 0.6778(2) 0.5318(4) 0.0596(10) Uani 1 1 d . . . . .
H18A H -0.229226 0.709176 0.598881 0.089 Uiso 1 1 calc R U . . .
H18B H -0.287499 0.642759 0.582406 0.089 Uiso 1 1 calc R U . . .
H18C H -0.375551 0.691392 0.468063 0.089 Uiso 1 1 calc R U . . .
Cl2 Cl 0.37618(10) 0.49581(4) 0.28843(10) 0.0493(2) Uani 1 1 d . . . . .
O2 O 0.4551(2) 0.31491(9) 0.4076(2) 0.0349(5) Uani 1 1 d . . . . .
P3 P 0.23938(9) 0.42668(4) 0.16124(8) 0.0385(2) Uani 1 1 d . . . . .
P4 P 0.31287(8) 0.32224(3) 0.26270(8) 0.0346(2) Uani 1 1 d . . . . .
N3 N 0.3557(3) 0.37322(11) 0.1635(3) 0.0349(6) Uani 1 1 d . . . . .
N4 N 0.2166(3) 0.38271(11) 0.2786(3) 0.0355(6) Uani 1 1 d . . . . .
C19 C 0.4002(4) 0.36128(15) 0.0470(3) 0.0414(8) Uani 1 1 d . . . . .
C20 C 0.4925(4) 0.30531(18) 0.0835(4) 0.0553(10) Uani 1 1 d . . . . .
H20A H 0.580664 0.312019 0.168751 0.083 Uiso 1 1 calc R U . . .
H20B H 0.518049 0.295348 0.006170 0.083 Uiso 1 1 calc R U . . .
H20C H 0.437796 0.272679 0.098885 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4857(4) 0.41459(19) 0.0365(4) 0.0577(10) Uani 1 1 d . . . . .
H21A H 0.424217 0.449763 0.014115 0.087 Uiso 1 1 calc R U . . .
H21B H 0.518498 0.407907 -0.037488 0.087 Uiso 1 1 calc R U . . .
H21C H 0.569548 0.420442 0.126014 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2672(4) 0.3506(2) -0.0894(3) 0.0566(10) Uani 1 1 d . . . . .
H22A H 0.206275 0.385968 -0.113786 0.085 Uiso 1 1 calc R U . . .
H22B H 0.212544 0.317114 -0.077667 0.085 Uiso 1 1 calc R U . . .
H22C H 0.297319 0.341881 -0.164327 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1059(3) 0.38650(16) 0.3353(3) 0.0421(8) Uani 1 1 d . . . . .
C24 C 0.1801(4) 0.3806(3) 0.4925(4) 0.0766(14) Uani 1 1 d . . . . .
H24A H 0.235015 0.343637 0.517081 0.115 Uiso 1 1 calc R U . . .
H24B H 0.107588 0.380338 0.530641 0.115 Uiso 1 1 calc R U . . .
H24C H 0.245860 0.413982 0.531732 0.115 Uiso 1 1 calc R U . . .
C25 C -0.0026(4) 0.3370(2) 0.2750(5) 0.0653(11) Uani 1 1 d . . . . .
H25A H 0.046925 0.298901 0.302007 0.098 Uiso 1 1 calc R U . . .
H25B H -0.048436 0.340180 0.172703 0.098 Uiso 1 1 calc R U . . .
H25C H -0.076315 0.339926 0.311333 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0300(5) 0.4457(2) 0.2940(6) 0.0836(15) Uani 1 1 d . . . . .
H26A H -0.020027 0.448274 0.191818 0.125 Uiso 1 1 calc R U . . .
H26B H 0.101331 0.477566 0.329221 0.125 Uiso 1 1 calc R U . . .
H26C H -0.040189 0.449590 0.334524 0.125 Uiso 1 1 calc R U . . .
C27 C 0.5456(3) 0.36279(14) 0.4918(3) 0.0339(7) Uani 1 1 d . . . . .
H27A H 0.483895 0.397229 0.490846 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6637(3) 0.38284(16) 0.4464(3) 0.0412(7) Uani 1 1 d . . . . .
H28A H 0.665541 0.357321 0.370864 0.049 Uiso 1 1 calc R U . . .
H28B H 0.648384 0.424272 0.413500 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8042(3) 0.37654(16) 0.5807(3) 0.0443(8) Uani 1 1 d . . . . .
H29A H 0.885419 0.402065 0.583784 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7524(3) 0.38972(16) 0.6959(3) 0.0436(8) Uani 1 1 d . . . . .
C31 C 0.6344(3) 0.34186(15) 0.6449(3) 0.0393(7) Uani 1 1 d . . . . .
C32 C 0.7193(4) 0.28652(17) 0.6385(4) 0.0510(9) Uani 1 1 d . . . . .
H32A H 0.656431 0.258620 0.566174 0.061 Uiso 1 1 calc R U . . .
H32B H 0.761170 0.266088 0.730035 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8391(4) 0.31093(18) 0.6001(4) 0.0557(10) Uani 1 1 d . . . . .
H33A H 0.935995 0.303975 0.676441 0.067 Uiso 1 1 calc R U . . .
H33B H 0.834634 0.292845 0.512806 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8681(4) 0.3794(2) 0.8471(4) 0.0599(10) Uani 1 1 d . . . . .
H34A H 0.825443 0.386435 0.913574 0.090 Uiso 1 1 calc R U . . .
H34B H 0.948909 0.406612 0.866902 0.090 Uiso 1 1 calc R U . . .
H34C H 0.902960 0.338623 0.856491 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6983(4) 0.45333(16) 0.6920(4) 0.0535(9) Uani 1 1 d . . . . .
H35A H 0.624602 0.462189 0.597959 0.080 Uiso 1 1 calc R U . . .
H35B H 0.779222 0.480830 0.715641 0.080 Uiso 1 1 calc R U . . .
H35C H 0.656454 0.457523 0.760002 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5449(4) 0.3336(2) 0.7273(4) 0.0605(11) Uani 1 1 d . . . . .
H36A H 0.608669 0.324603 0.825050 0.091 Uiso 1 1 calc R U . . .
H36B H 0.477126 0.300879 0.687139 0.091 Uiso 1 1 calc R U . . .
H36C H 0.491038 0.369866 0.723174 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cl1 P1 2.1619(13) . ?
P1 N1 1.682(3) . ?
P1 N2 1.695(3) . ?
P1 P2 2.5751(12) . ?
P2 O1 1.612(2) . ?
P2 N2 1.729(3) . ?
P2 N1 1.732(3) . ?
O1 C9 1.453(4) . ?
N1 C1 1.493(4) . ?
N2 C5 1.483(4) . ?
C1 C4 1.508(5) . ?
C1 C3 1.510(6) . ?
C1 C2 1.528(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.506(5) . ?
C5 C7 1.508(5) . ?
C5 C6 1.525(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.526(4) . ?
C9 C10 1.541(4) . ?
C9 H9A 1.0000 . ?
C10 C11 1.543(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.523(6) . ?
C11 C12 1.526(5) . ?
C11 H11A 1.0000 . ?
C12 C16 1.536(6) . ?
C12 C17 1.545(5) . ?
C12 C13 1.569(5) . ?
C13 C18 1.517(5) . ?
C13 C14 1.547(5) . ?
C14 C15 1.539(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl2 P3 2.1503(12) . ?
O2 C27 1.458(4) . ?
O2 P4 1.613(2) . ?
P3 N4 1.678(3) . ?
P3 N3 1.690(3) . ?
P3 P4 2.5744(11) . ?
P4 N3 1.732(3) . ?
P4 N4 1.735(3) . ?
N3 C19 1.501(4) . ?
N4 C23 1.486(4) . ?
C19 C21 1.521(5) . ?
C19 C22 1.524(5) . ?
C19 C20 1.529(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(5) . ?
C23 C25 1.515(5) . ?
C23 C26 1.519(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.541(4) . ?
C27 C31 1.554(4) . ?
C27 H27A 1.0000 . ?
C28 C29 1.540(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.522(5) . ?
C29 C30 1.543(5) . ?
C29 H29A 1.0000 . ?
C30 C35 1.538(5) . ?
C30 C31 1.540(5) . ?
C30 C34 1.550(4) . ?
C31 C36 1.513(5) . ?
C31 C32 1.542(5) . ?
C32 C33 1.543(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
N1 P1 N2 82.77(13) . . ?
N1 P1 Cl1 104.05(10) . . ?
N2 P1 Cl1 104.14(10) . . ?
O1 P2 N2 106.80(12) . . ?
O1 P2 N1 106.83(12) . . ?
N2 P2 N1 80.36(12) . . ?
C9 O1 P2 124.75(19) . . ?
C1 N1 P1 127.2(2) . . ?
C1 N1 P2 128.3(2) . . ?
P1 N1 P2 97.93(13) . . ?
C5 N2 P1 125.8(2) . . ?
C5 N2 P2 129.3(2) . . ?
P1 N2 P2 97.52(13) . . ?
N1 C1 C4 110.1(3) . . ?
N1 C1 C3 107.9(3) . . ?
C4 C1 C3 110.7(4) . . ?
N1 C1 C2 107.7(3) . . ?
C4 C1 C2 109.9(4) . . ?
C3 C1 C2 110.6(3) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 110.8(3) . . ?
N2 C5 C7 108.6(3) . . ?
C8 C5 C7 110.1(3) . . ?
N2 C5 C6 107.5(3) . . ?
C8 C5 C6 109.3(3) . . ?
C7 C5 C6 110.5(3) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 110.8(3) . . ?
O1 C9 C10 113.7(2) . . ?
C13 C9 C10 103.9(2) . . ?
O1 C9 H9A 109.4 . . ?
C13 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C9 C10 C11 102.7(3) . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C15 C11 C12 103.3(3) . . ?
C15 C11 C10 107.0(3) . . ?
C12 C11 C10 102.9(3) . . ?
C15 C11 H11A 114.2 . . ?
C12 C11 H11A 114.2 . . ?
C10 C11 H11A 114.2 . . ?
C11 C12 C16 113.9(4) . . ?
C11 C12 C17 116.0(3) . . ?
C16 C12 C17 107.2(3) . . ?
C11 C12 C13 93.3(3) . . ?
C16 C12 C13 113.9(3) . . ?
C17 C12 C13 112.3(3) . . ?
C18 C13 C9 114.9(3) . . ?
C18 C13 C14 113.5(3) . . ?
C9 C13 C14 107.5(3) . . ?
C18 C13 C12 118.0(3) . . ?
C9 C13 C12 100.0(3) . . ?
C14 C13 C12 101.2(3) . . ?
C15 C14 C13 104.6(3) . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.2(3) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 O2 P4 125.92(18) . . ?
N4 P3 N3 83.04(13) . . ?
N4 P3 Cl2 103.23(9) . . ?
N3 P3 Cl2 104.15(10) . . ?
O2 P4 N3 106.49(12) . . ?
O2 P4 N4 108.15(12) . . ?
N3 P4 N4 80.15(12) . . ?
C19 N3 P3 124.8(2) . . ?
C19 N3 P4 127.8(2) . . ?
P3 N3 P4 97.56(13) . . ?
C23 N4 P3 128.8(2) . . ?
C23 N4 P4 129.9(2) . . ?
P3 N4 P4 97.94(13) . . ?
N3 C19 C21 107.2(3) . . ?
N3 C19 C22 110.0(3) . . ?
C21 C19 C22 111.6(3) . . ?
N3 C19 C20 108.1(2) . . ?
C21 C19 C20 111.4(3) . . ?
C22 C19 C20 108.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 108.7(3) . . ?
N4 C23 C25 109.6(3) . . ?
C24 C23 C25 109.6(4) . . ?
N4 C23 C26 108.6(3) . . ?
C24 C23 C26 110.6(4) . . ?
C25 C23 C26 109.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C28 114.2(2) . . ?
O2 C27 C31 110.3(3) . . ?
C28 C27 C31 102.7(2) . . ?
O2 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C31 C27 H27A 109.8 . . ?
C29 C28 C27 103.7(2) . . ?
C29 C28 H28A 111.0 . . ?
C27 C28 H28A 111.0 . . ?
C29 C28 H28B 111.0 . . ?
C27 C28 H28B 111.0 . . ?
H28A C28 H28B 109.0 . . ?
C33 C29 C28 106.8(3) . . ?
C33 C29 C30 102.8(3) . . ?
C28 C29 C30 102.0(2) . . ?
C33 C29 H29A 114.6 . . ?
C28 C29 H29A 114.6 . . ?
C30 C29 H29A 114.6 . . ?
C35 C30 C31 115.5(3) . . ?
C35 C30 C29 113.5(3) . . ?
C31 C30 C29 93.8(3) . . ?
C35 C30 C34 106.2(3) . . ?
C31 C30 C34 113.5(3) . . ?
C29 C30 C34 114.4(3) . . ?
C36 C31 C30 117.4(3) . . ?
C36 C31 C32 114.3(3) . . ?
C30 C31 C32 102.4(2) . . ?
C36 C31 C27 113.8(3) . . ?
C30 C31 C27 100.2(3) . . ?
C32 C31 C27 107.2(3) . . ?
C31 C32 C33 104.1(3) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 109.0 . . ?
C29 C33 C32 102.6(3) . . ?
C29 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C29 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.2 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
N2 P2 O1 C9 -40.3(2) . . . . ?
N1 P2 O1 C9 44.4(2) . . . . ?
P1 P2 O1 C9 2.3(2) . . . . ?
N2 P1 N1 C1 162.3(3) . . . . ?
Cl1 P1 N1 C1 -94.9(3) . . . . ?
P2 P1 N1 C1 153.1(3) . . . . ?
N2 P1 N1 P2 9.13(13) . . . . ?
Cl1 P1 N1 P2 111.96(10) . . . . ?
O1 P2 N1 C1 93.5(3) . . . . ?
N2 P2 N1 C1 -161.7(3) . . . . ?
P1 P2 N1 C1 -152.7(3) . . . . ?
O1 P2 N1 P1 -113.78(13) . . . . ?
N2 P2 N1 P1 -9.01(13) . . . . ?
N1 P1 N2 C5 -161.2(3) . . . . ?
Cl1 P1 N2 C5 96.1(3) . . . . ?
P2 P1 N2 C5 -152.1(3) . . . . ?
N1 P1 N2 P2 -9.14(13) . . . . ?
Cl1 P1 N2 P2 -111.86(11) . . . . ?
O1 P2 N2 C5 -95.7(3) . . . . ?
N1 P2 N2 C5 159.5(3) . . . . ?
P1 P2 N2 C5 150.6(3) . . . . ?
O1 P2 N2 P1 113.73(13) . . . . ?
N1 P2 N2 P1 8.93(13) . . . . ?
P1 N1 C1 C4 -52.9(5) . . . . ?
P2 N1 C1 C4 92.3(4) . . . . ?
P1 N1 C1 C3 67.9(4) . . . . ?
P2 N1 C1 C3 -146.8(3) . . . . ?
P1 N1 C1 C2 -172.7(3) . . . . ?
P2 N1 C1 C2 -27.5(4) . . . . ?
P1 N2 C5 C8 56.2(4) . . . . ?
P2 N2 C5 C8 -86.9(4) . . . . ?
P1 N2 C5 C7 177.2(3) . . . . ?
P2 N2 C5 C7 34.1(4) . . . . ?
P1 N2 C5 C6 -63.2(4) . . . . ?
P2 N2 C5 C6 153.6(3) . . . . ?
P2 O1 C9 C13 149.8(2) . . . . ?
P2 O1 C9 C10 -93.6(3) . . . . ?
O1 C9 C10 C11 -125.8(3) . . . . ?
C13 C9 C10 C11 -5.2(3) . . . . ?
C9 C10 C11 C15 76.3(4) . . . . ?
C9 C10 C11 C12 -32.2(4) . . . . ?
C15 C11 C12 C16 -174.5(3) . . . . ?
C10 C11 C12 C16 -63.3(4) . . . . ?
C15 C11 C12 C17 60.3(4) . . . . ?
C10 C11 C12 C17 171.5(3) . . . . ?
C15 C11 C12 C13 -56.5(3) . . . . ?
C10 C11 C12 C13 54.7(3) . . . . ?
O1 C9 C13 C18 -70.8(4) . . . . ?
C10 C9 C13 C18 166.8(3) . . . . ?
O1 C9 C13 C14 56.6(3) . . . . ?
C10 C9 C13 C14 -65.8(3) . . . . ?
O1 C9 C13 C12 161.9(2) . . . . ?
C10 C9 C13 C12 39.4(3) . . . . ?
C11 C12 C13 C18 177.5(3) . . . . ?
C16 C12 C13 C18 -64.5(4) . . . . ?
C17 C12 C13 C18 57.6(4) . . . . ?
C11 C12 C13 C9 -57.3(3) . . . . ?
C16 C12 C13 C9 60.8(4) . . . . ?
C17 C12 C13 C9 -177.2(3) . . . . ?
C11 C12 C13 C14 53.0(3) . . . . ?
C16 C12 C13 C14 171.0(3) . . . . ?
C17 C12 C13 C14 -66.9(4) . . . . ?
C18 C13 C14 C15 -159.5(3) . . . . ?
C9 C13 C14 C15 72.3(3) . . . . ?
C12 C13 C14 C15 -32.0(3) . . . . ?
C12 C11 C15 C14 38.4(3) . . . . ?
C10 C11 C15 C14 -69.8(3) . . . . ?
C13 C14 C15 C11 -2.9(4) . . . . ?
C27 O2 P4 N3 44.7(2) . . . . ?
C27 O2 P4 N4 -40.1(2) . . . . ?
C27 O2 P4 P3 2.5(2) . . . . ?
N4 P3 N3 C19 156.5(3) . . . . ?
Cl2 P3 N3 C19 -101.6(2) . . . . ?
P4 P3 N3 C19 147.7(3) . . . . ?
N4 P3 N3 P4 8.79(13) . . . . ?
Cl2 P3 N3 P4 110.74(10) . . . . ?
O2 P4 N3 C19 99.0(3) . . . . ?
N4 P4 N3 C19 -154.8(3) . . . . ?
P3 P4 N3 C19 -146.2(3) . . . . ?
O2 P4 N3 P3 -114.72(12) . . . . ?
N4 P4 N3 P3 -8.56(12) . . . . ?
N3 P3 N4 C23 -169.4(3) . . . . ?
Cl2 P3 N4 C23 87.7(3) . . . . ?
P4 P3 N4 C23 -160.6(3) . . . . ?
N3 P3 N4 P4 -8.79(13) . . . . ?
Cl2 P3 N4 P4 -111.75(10) . . . . ?
O2 P4 N4 C23 -86.9(3) . . . . ?
N3 P4 N4 C23 168.9(3) . . . . ?
P3 P4 N4 C23 160.2(3) . . . . ?
O2 P4 N4 P3 112.89(13) . . . . ?
N3 P4 N4 P3 8.63(13) . . . . ?
P3 N3 C19 C21 66.1(3) . . . . ?
P4 N3 C19 C21 -156.0(2) . . . . ?
P3 N3 C19 C22 -55.5(4) . . . . ?
P4 N3 C19 C22 82.4(3) . . . . ?
P3 N3 C19 C20 -173.7(2) . . . . ?
P4 N3 C19 C20 -35.8(4) . . . . ?
P3 N4 C23 C24 -132.5(3) . . . . ?
P4 N4 C23 C24 72.9(4) . . . . ?
P3 N4 C23 C25 107.8(3) . . . . ?
P4 N4 C23 C25 -46.7(4) . . . . ?
P3 N4 C23 C26 -12.1(4) . . . . ?
P4 N4 C23 C26 -166.7(3) . . . . ?
P4 O2 C27 C28 -85.9(3) . . . . ?
P4 O2 C27 C31 159.05(19) . . . . ?
O2 C27 C28 C29 -124.3(3) . . . . ?
C31 C27 C28 C29 -4.9(3) . . . . ?
C27 C28 C29 C33 75.8(3) . . . . ?
C27 C28 C29 C30 -31.7(3) . . . . ?
C33 C29 C30 C35 -175.5(3) . . . . ?
C28 C29 C30 C35 -64.9(3) . . . . ?
C33 C29 C30 C31 -55.6(3) . . . . ?
C28 C29 C30 C31 55.0(3) . . . . ?
C33 C29 C30 C34 62.4(4) . . . . ?
C28 C29 C30 C34 173.0(3) . . . . ?
C35 C30 C31 C36 -63.1(4) . . . . ?
C29 C30 C31 C36 178.6(3) . . . . ?
C34 C30 C31 C36 59.9(4) . . . . ?
C35 C30 C31 C32 170.9(3) . . . . ?
C29 C30 C31 C32 52.6(3) . . . . ?
C34 C30 C31 C32 -66.1(3) . . . . ?
C35 C30 C31 C27 60.6(3) . . . . ?
C29 C30 C31 C27 -57.7(3) . . . . ?
C34 C30 C31 C27 -176.4(3) . . . . ?
O2 C27 C31 C36 -72.0(4) . . . . ?
C28 C27 C31 C36 165.9(3) . . . . ?
O2 C27 C31 C30 161.8(2) . . . . ?
C28 C27 C31 C30 39.8(3) . . . . ?
O2 C27 C31 C32 55.3(3) . . . . ?
C28 C27 C31 C32 -66.8(3) . . . . ?
C36 C31 C32 C33 -160.0(3) . . . . ?
C30 C31 C32 C33 -32.0(3) . . . . ?
C27 C31 C32 C33 73.0(3) . . . . ?
C28 C29 C33 C32 -69.6(3) . . . . ?
C30 C29 C33 C32 37.4(3) . . . . ?
C31 C32 C33 C29 -3.2(3) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5S
_database_code_depnum_ccdc_archive 'CCDC 2105706'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Peel'
_cambridge_crystallographer_crsid ajp208
_cambridge_sample_id             AJP543A
_cambridge_data_id               DW_K1_0070
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_5S                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H48 N3 O P2 +, I -'
_chemical_formula_sum            'C27 H48 I N3 O P2'
_chemical_formula_weight         619.52
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.33750(10)
_cell_length_b                   16.0440(2)
_cell_length_c                   17.0248(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3096.79(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    19907
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35098
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7075
_reflns_number_gt                5488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.56      60     60    100.0     9.95    184.03   72.83  0.0710  0.0137
 3.56 - 2.24     140    140    100.0    12.55    118.76   90.37  0.0316  0.0109
 2.24 - 1.74     200    200    100.0    13.60     77.65   85.77  0.0320  0.0107
 1.74 - 1.50     204    204    100.0    13.70     49.07   75.75  0.0362  0.0119
 1.50 - 1.35     205    205    100.0    14.08     36.53   67.79  0.0425  0.0125
 1.35 - 1.25     192    192    100.0    13.88     29.93   60.14  0.0535  0.0141
 1.25 - 1.17     210    210    100.0    12.78     21.25   49.52  0.0647  0.0174
 1.17 - 1.11     191    191    100.0    10.86     17.91   38.41  0.0722  0.0216
 1.11 - 1.06     200    200    100.0    10.27     14.93   35.20  0.0792  0.0245
 1.06 - 1.01     237    237    100.0     9.23     11.44   27.43  0.0949  0.0327
 1.01 - 0.98     160    160    100.0     8.29      8.87   20.83  0.1101  0.0457
 0.98 - 0.94     251    251    100.0     7.37      6.23   13.85  0.1405  0.0706
 0.94 - 0.92     147    147    100.0     6.64      6.88   13.60  0.1422  0.0729
 0.92 - 0.89     235    235    100.0     6.33      5.56   10.25  0.1541  0.0987
 0.89 - 0.87     183    183    100.0     6.09      4.13    7.06  0.1946  0.1427
 0.87 - 0.85     196    196    100.0     5.81      4.60    7.26  0.1826  0.1395
 0.85 - 0.83     209    209    100.0     5.68      4.00    6.09  0.2041  0.1694
 0.83 - 0.81     218    218    100.0     5.59      3.02    4.32  0.2775  0.2396
 0.81 - 0.79     275    275    100.0     5.20      2.52    3.40  0.3286  0.3118
 0.79 - 0.78     138    138    100.0     4.70      2.02    2.47  0.3856  0.4232
 0.78 - 0.77     148    155     95.5     3.27      1.93    2.06  0.3978  0.5361
#-------------------------------------------------------------------------------
 0.87 - 0.77    1184   1191     99.4     5.15      3.09    4.41  0.2594  0.2498
  Inf - 0.77    3999   4006     99.8     8.81     22.44   31.03  0.0544  0.0279
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.030(6)
_refine_ls_abs_structure_details 
;
Flack x determined using 2058 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         7075
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.053

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 0.91475(2) 0.64866(2) 0.62264(2) 0.05330(9) Uani 1 1 d . . . . .
P1 P 0.50974(7) 0.63963(5) 0.59590(5) 0.03244(19) Uani 1 1 d . . . . .
O1 O 0.29488(18) 0.49444(13) 0.59451(12) 0.0339(5) Uani 1 1 d . . . . .
N1 N 0.3852(2) 0.63731(16) 0.64555(14) 0.0316(6) Uani 1 1 d . . . . .
C1 C 0.3401(3) 0.68874(19) 0.71273(19) 0.0348(8) Uani 1 1 d . . . . .
P2 P 0.29956(7) 0.59260(5) 0.57070(5) 0.03068(19) Uani 1 1 d . . . . .
N2 N 0.4349(2) 0.59697(15) 0.52389(15) 0.0331(6) Uani 1 1 d . . . . .
C2 C 0.2459(3) 0.6374(2) 0.7547(2) 0.0464(9) Uani 1 1 d . . . . .
H2A H 0.214471 0.669364 0.799109 0.070 Uiso 1 1 calc R U . . .
H2B H 0.181845 0.624549 0.717990 0.070 Uiso 1 1 calc R U . . .
H2C H 0.280759 0.585426 0.774005 0.070 Uiso 1 1 calc R U . . .
N3 N 0.6155(2) 0.58658(16) 0.63297(18) 0.0401(7) Uani 1 1 d . . . . .
H3A H 0.686147 0.609245 0.635183 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4415(3) 0.7067(2) 0.7682(2) 0.0475(10) Uani 1 1 d . . . . .
H3B H 0.413091 0.740341 0.812393 0.071 Uiso 1 1 calc R U . . .
H3C H 0.473819 0.654097 0.788004 0.071 Uiso 1 1 calc R U . . .
H3D H 0.503291 0.737381 0.740142 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2863(4) 0.7690(2) 0.6804(2) 0.0531(10) Uani 1 1 d . . . . .
H4A H 0.256628 0.802991 0.724030 0.080 Uiso 1 1 calc R U . . .
H4B H 0.346591 0.800348 0.651638 0.080 Uiso 1 1 calc R U . . .
H4C H 0.221066 0.755282 0.644950 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4671(3) 0.5644(2) 0.4447(2) 0.0381(8) Uani 1 1 d . . . . .
C6 C 0.5085(4) 0.4743(2) 0.4521(2) 0.0495(10) Uani 1 1 d . . . . .
H6A H 0.529643 0.452830 0.400091 0.074 Uiso 1 1 calc R U . . .
H6B H 0.577557 0.471824 0.486679 0.074 Uiso 1 1 calc R U . . .
H6C H 0.444953 0.440240 0.474350 0.074 Uiso 1 1 calc R U . . .
C7 C 0.5666(4) 0.6176(2) 0.4111(2) 0.0537(10) Uani 1 1 d . . . . .
H7A H 0.588372 0.596572 0.359027 0.081 Uiso 1 1 calc R U . . .
H7B H 0.540239 0.675530 0.406692 0.081 Uiso 1 1 calc R U . . .
H7C H 0.635237 0.614702 0.446034 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3582(4) 0.5709(3) 0.3934(2) 0.0580(11) Uani 1 1 d . . . . .
H8A H 0.376295 0.549928 0.340741 0.087 Uiso 1 1 calc R U . . .
H8B H 0.294405 0.537703 0.416434 0.087 Uiso 1 1 calc R U . . .
H8C H 0.333517 0.629340 0.389975 0.087 Uiso 1 1 calc R U . . .
C9 C 0.1823(3) 0.45038(19) 0.59734(18) 0.0325(7) Uani 1 1 d . . . . .
H9A H 0.121286 0.481660 0.566795 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1404(3) 0.4373(2) 0.6822(2) 0.0413(8) Uani 1 1 d . . . . .
H10A H 0.200304 0.457186 0.720202 0.050 Uiso 1 1 calc R U . . .
H10B H 0.065272 0.466995 0.692033 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1239(3) 0.3433(2) 0.6884(2) 0.0435(9) Uani 1 1 d . . . . .
H11A H 0.068573 0.325208 0.730829 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0848(3) 0.31942(19) 0.6054(2) 0.0434(8) Uani 1 1 d . . . . .
C13 C 0.1945(3) 0.3608(2) 0.56513(19) 0.0379(8) Uani 1 1 d . . . . .
C14 C 0.2963(3) 0.3194(2) 0.6102(2) 0.0478(10) Uani 1 1 d . . . . .
H14A H 0.366303 0.356320 0.611523 0.057 Uiso 1 1 calc R U . . .
H14B H 0.318735 0.265879 0.585469 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2479(4) 0.3050(2) 0.6938(2) 0.0547(10) Uani 1 1 d . . . . .
H15A H 0.244262 0.244886 0.706613 0.066 Uiso 1 1 calc R U . . .
H15B H 0.296591 0.333937 0.733677 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0767(4) 0.2249(2) 0.5917(3) 0.0607(10) Uani 1 1 d . . . . .
H16A H 0.151343 0.198572 0.606713 0.091 Uiso 1 1 calc R U . . .
H16B H 0.012539 0.201792 0.623521 0.091 Uiso 1 1 calc R U . . .
H16C H 0.060976 0.214021 0.535984 0.091 Uiso 1 1 calc R U . . .
C17 C -0.0340(3) 0.3554(3) 0.5807(3) 0.0577(10) Uani 1 1 d . . . . .
H17A H -0.052508 0.337287 0.527108 0.086 Uiso 1 1 calc R U . . .
H17B H -0.095462 0.335641 0.616636 0.086 Uiso 1 1 calc R U . . .
H17C H -0.030469 0.416406 0.582437 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2009(4) 0.3544(3) 0.4770(2) 0.0584(10) Uani 1 1 d . . . . .
H18A H 0.132485 0.382460 0.453707 0.088 Uiso 1 1 calc R U . . .
H18B H 0.273454 0.380980 0.458311 0.088 Uiso 1 1 calc R U . . .
H18C H 0.200753 0.295548 0.461503 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5996(3) 0.5006(2) 0.6638(2) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.524926 0.477412 0.641427 0.051 Uiso 1 1 calc R U . . .
C20 C 0.7017(3) 0.4460(2) 0.6369(2) 0.0564(10) Uani 1 1 d . . . . .
H20A H 0.691023 0.389362 0.657234 0.085 Uiso 1 1 calc R U . . .
H20B H 0.703704 0.444458 0.579331 0.085 Uiso 1 1 calc R U . . .
H20C H 0.776020 0.468995 0.656676 0.085 Uiso 1 1 calc R U . . .
C21 C 0.5897(3) 0.49986(19) 0.7520(2) 0.0400(8) Uani 1 1 d . . . . .
C22 C 0.6755(3) 0.5352(3) 0.7993(3) 0.0532(11) Uani 1 1 d . . . . .
H22A H 0.740539 0.563080 0.775891 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6677(4) 0.5305(3) 0.8802(3) 0.0649(12) Uani 1 1 d . . . . .
H23A H 0.726969 0.555488 0.911826 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5748(5) 0.4897(3) 0.9152(3) 0.0653(12) Uani 1 1 d . . . . .
H24A H 0.571066 0.484674 0.970697 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4869(4) 0.4562(2) 0.8686(3) 0.0594(11) Uani 1 1 d . . . . .
H25A H 0.421302 0.429360 0.892336 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4938(3) 0.4614(2) 0.7881(3) 0.0501(10) Uani 1 1 d . . . . .
H26A H 0.432469 0.438559 0.756749 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5711(3) 0.73916(18) 0.5741(2) 0.0438(8) Uani 1 1 d . . . . .
H27A H 0.510170 0.774922 0.550992 0.066 Uiso 1 1 calc R U . . .
H27B H 0.600665 0.764732 0.622490 0.066 Uiso 1 1 calc R U . . .
H27C H 0.636178 0.732608 0.536698 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.600(3) . ?
P1 N2 1.640(3) . ?
P1 N1 1.646(3) . ?
P1 C27 1.781(3) . ?
O1 C9 1.460(3) . ?
O1 P2 1.627(2) . ?
N1 C1 1.500(4) . ?
N1 P2 1.755(2) . ?
C1 C3 1.516(5) . ?
C1 C2 1.527(5) . ?
C1 C4 1.528(5) . ?
P2 N2 1.731(3) . ?
N2 C5 1.491(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C19 1.487(4) . ?
N3 H3A 0.8800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.516(5) . ?
C5 C6 1.526(5) . ?
C5 C7 1.526(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.536(5) . ?
C9 C13 1.545(5) . ?
C9 H9A 1.0000 . ?
C10 C11 1.524(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(5) . ?
C11 C15 1.538(5) . ?
C11 H11A 1.0000 . ?
C12 C17 1.525(5) . ?
C12 C16 1.538(4) . ?
C12 C13 1.567(5) . ?
C13 C18 1.506(5) . ?
C13 C14 1.538(5) . ?
C14 C15 1.542(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.506(5) . ?
C19 C20 1.523(5) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(5) . ?
C21 C26 1.393(5) . ?
C22 C23 1.382(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N3 P1 N2 117.40(14) . . ?
N3 P1 N1 115.37(14) . . ?
N2 P1 N1 86.03(13) . . ?
N3 P1 C27 105.45(15) . . ?
N2 P1 C27 114.83(16) . . ?
N1 P1 C27 117.55(16) . . ?
C9 O1 P2 120.34(18) . . ?
C1 N1 P1 132.2(2) . . ?
C1 N1 P2 126.2(2) . . ?
P1 N1 P2 96.37(13) . . ?
N1 C1 C3 108.8(3) . . ?
N1 C1 C2 107.4(2) . . ?
C3 C1 C2 110.0(3) . . ?
N1 C1 C4 109.0(3) . . ?
C3 C1 C4 111.5(3) . . ?
C2 C1 C4 110.1(3) . . ?
O1 P2 N2 100.54(11) . . ?
O1 P2 N1 103.46(12) . . ?
N2 P2 N1 80.06(12) . . ?
C5 N2 P1 134.1(2) . . ?
C5 N2 P2 128.2(2) . . ?
P1 N2 P2 97.54(14) . . ?
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 . . ?
C19 N3 P1 122.8(2) . . ?
C19 N3 H3A 118.6 . . ?
P1 N3 H3A 118.6 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 107.3(3) . . ?
N2 C5 C6 109.5(3) . . ?
C8 C5 C6 111.3(3) . . ?
N2 C5 C7 108.9(3) . . ?
C8 C5 C7 110.3(3) . . ?
C6 C5 C7 109.4(3) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C10 111.5(3) . . ?
O1 C9 C13 111.1(2) . . ?
C10 C9 C13 103.6(3) . . ?
O1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C13 C9 H9A 110.1 . . ?
C11 C10 C9 103.7(3) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C10 C11 C12 102.7(3) . . ?
C10 C11 C15 106.7(3) . . ?
C12 C11 C15 102.7(3) . . ?
C10 C11 H11A 114.4 . . ?
C12 C11 H11A 114.4 . . ?
C15 C11 H11A 114.4 . . ?
C17 C12 C11 114.6(3) . . ?
C17 C12 C16 106.2(3) . . ?
C11 C12 C16 113.9(3) . . ?
C17 C12 C13 114.8(3) . . ?
C11 C12 C13 93.9(3) . . ?
C16 C12 C13 113.5(3) . . ?
C18 C13 C14 115.6(3) . . ?
C18 C13 C9 114.9(3) . . ?
C14 C13 C9 107.0(3) . . ?
C18 C13 C12 116.4(3) . . ?
C14 C13 C12 101.2(3) . . ?
C9 C13 C12 99.7(2) . . ?
C13 C14 C15 105.0(3) . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
C11 C15 C14 102.1(3) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C21 111.6(3) . . ?
N3 C19 C20 109.6(3) . . ?
C21 C19 C20 110.6(3) . . ?
N3 C19 H19A 108.3 . . ?
C21 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.2(4) . . ?
C22 C21 C19 121.6(3) . . ?
C26 C21 C19 120.1(3) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6R
_database_code_depnum_ccdc_archive 'CCDC 2105708'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP549A
_cambridge_data_id               DW_K3_0082
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_6R                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N3 O P2 +, I -'
_chemical_formula_sum            'C28 H50 I N3 O P2'
_chemical_formula_weight         633.55
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.2847(2)
_cell_length_b                   16.6693(3)
_cell_length_c                   16.9948(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3196.86(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    16070
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.766
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26953
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.611
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6213
_reflns_number_gt                5243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.74      55     55    100.0     7.25    420.48   57.22  0.0669  0.0169
 3.74 - 2.35     123    123    100.0     9.42    308.35   65.73  0.0308  0.0138
 2.35 - 1.83     177    177    100.0    10.10    218.14   66.69  0.0368  0.0135
 1.83 - 1.58     177    177    100.0    10.32    152.78   60.37  0.0448  0.0144
 1.58 - 1.43     175    175    100.0    10.65    103.49   53.20  0.0510  0.0158
 1.43 - 1.32     178    178    100.0    10.49     99.75   47.62  0.0498  0.0178
 1.32 - 1.24     177    177    100.0    10.54     70.38   40.45  0.0638  0.0208
 1.24 - 1.17     186    186    100.0    10.79     64.22   38.50  0.0691  0.0218
 1.17 - 1.11     198    198    100.0    10.59     56.44   31.86  0.0796  0.0256
 1.11 - 1.07     162    162    100.0    10.00     43.90   29.10  0.0933  0.0291
 1.07 - 1.03     182    182    100.0     8.82     35.78   23.22  0.1069  0.0372
 1.03 - 0.99     217    217    100.0     7.81     29.14   19.83  0.1181  0.0441
 0.99 - 0.97     116    116    100.0     6.91     23.21   15.94  0.1420  0.0561
 0.97 - 0.94     192    192    100.0     6.48     22.21   13.67  0.1453  0.0660
 0.94 - 0.91     229    229    100.0     5.60     18.28   10.33  0.1875  0.0877
 0.91 - 0.89     177    177    100.0     4.78     15.39    8.15  0.1885  0.1133
 0.89 - 0.87     178    178    100.0     4.59     14.45    7.27  0.1986  0.1252
 0.87 - 0.85     191    191    100.0     4.39     12.44    6.05  0.2463  0.1533
 0.85 - 0.84     117    117    100.0     4.12     13.00    5.81  0.2365  0.1603
 0.84 - 0.82     224    227     98.7     3.20     12.09    4.76  0.2150  0.2004
 0.82 - 0.81     113    125     90.4     2.20     10.01    3.46  0.2380  0.3004
#-------------------------------------------------------------------------------
 0.91 - 0.81    1000   1015     98.5     3.93     13.03    6.03  0.2140  0.1628
  Inf - 0.81    3544   3559     99.6     7.62     68.36   27.72  0.0600  0.0284
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.7873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.025(9)
_refine_ls_abs_structure_details 
;
Flack x determined using 1974 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         6213
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.071

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 -0.12307(3) 0.37375(2) 0.07418(2) 0.05018(12) Uani 1 1 d . . . . .
P1 P 0.26801(10) 0.34266(7) 0.12213(6) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.46709(10) 0.30889(7) 0.18303(6) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.4645(2) 0.34175(17) 0.27319(15) 0.0296(6) Uani 1 1 d . . . . .
N1 N 0.3273(3) 0.2666(2) 0.16979(19) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.3967(3) 0.3878(2) 0.13539(18) 0.0265(8) Uani 1 1 d . . . . .
N3 N 0.1577(3) 0.3870(2) 0.1619(2) 0.0332(9) Uani 1 1 d . . . . .
H3 H 0.092(5) 0.383(4) 0.139(3) 0.068(18) Uiso 1 1 d . . . . .
C1 C 0.2848(4) 0.1847(3) 0.1908(2) 0.0344(10) Uani 1 1 d . . . . .
C2 C 0.1827(5) 0.1619(3) 0.1362(3) 0.0496(14) Uani 1 1 d . . . . .
H2A H 0.211207 0.159930 0.081803 0.074 Uiso 1 1 calc R U . . .
H2B H 0.119431 0.201910 0.140608 0.074 Uiso 1 1 calc R U . . .
H2C H 0.151838 0.109080 0.151269 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3891(5) 0.1275(3) 0.1799(3) 0.0559(13) Uani 1 1 d . . . . .
H3A H 0.417604 0.130743 0.125509 0.084 Uiso 1 1 calc R U . . .
H3B H 0.363520 0.072516 0.191203 0.084 Uiso 1 1 calc R U . . .
H3C H 0.453137 0.142519 0.215936 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2422(6) 0.1839(3) 0.2761(3) 0.0540(15) Uani 1 1 d . . . . .
H4A H 0.309088 0.195373 0.311159 0.081 Uiso 1 1 calc R U . . .
H4B H 0.209442 0.131017 0.288690 0.081 Uiso 1 1 calc R U . . .
H4C H 0.180861 0.224887 0.283236 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4540(4) 0.4558(3) 0.0920(2) 0.0336(10) Uani 1 1 d . . . . .
C6 C 0.5110(5) 0.4248(3) 0.0168(3) 0.0448(13) Uani 1 1 d . . . . .
H6A H 0.565763 0.381120 0.029522 0.067 Uiso 1 1 calc R U . . .
H6B H 0.554568 0.468466 -0.008846 0.067 Uiso 1 1 calc R U . . .
H6C H 0.449279 0.404962 -0.018830 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5487(5) 0.4902(3) 0.1465(3) 0.0483(13) Uani 1 1 d . . . . .
H7A H 0.512219 0.505908 0.196559 0.072 Uiso 1 1 calc R U . . .
H7B H 0.585023 0.537251 0.121825 0.072 Uiso 1 1 calc R U . . .
H7C H 0.609537 0.449447 0.156252 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3613(5) 0.5193(3) 0.0750(3) 0.0460(12) Uani 1 1 d . . . . .
H8A H 0.325413 0.537205 0.124451 0.069 Uiso 1 1 calc R U . . .
H8B H 0.299788 0.496660 0.040807 0.069 Uiso 1 1 calc R U . . .
H8C H 0.398646 0.565037 0.048573 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5444(4) 0.3071(3) 0.3319(3) 0.0349(10) Uani 1 1 d . . . . .
H9A H 0.594791 0.264821 0.306926 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4735(5) 0.2705(3) 0.4016(2) 0.0431(12) Uani 1 1 d . . . . .
H10A H 0.387503 0.280840 0.395798 0.052 Uiso 1 1 calc R U . . .
H10B H 0.486857 0.211999 0.405651 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5240(5) 0.3146(3) 0.4729(3) 0.0460(13) Uani 1 1 d . . . . .
H11A H 0.512394 0.285917 0.524042 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6555(4) 0.3269(3) 0.4495(2) 0.0374(12) Uani 1 1 d . . . . .
C13 C 0.6237(4) 0.3703(3) 0.3719(2) 0.0326(9) Uani 1 1 d . . . . .
C14 C 0.5426(4) 0.4376(3) 0.4017(3) 0.0398(12) Uani 1 1 d . . . . .
H14A H 0.487423 0.455276 0.359896 0.048 Uiso 1 1 calc R U . . .
H14B H 0.589715 0.484265 0.419562 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4740(5) 0.3998(3) 0.4713(3) 0.0505(14) Uani 1 1 d . . . . .
H15A H 0.490259 0.428452 0.521121 0.061 Uiso 1 1 calc R U . . .
H15B H 0.387534 0.399635 0.461358 0.061 Uiso 1 1 calc R U . . .
C16 C 0.7247(5) 0.3776(4) 0.5082(3) 0.0495(13) Uani 1 1 d . . . . .
H16A H 0.681300 0.427408 0.518695 0.074 Uiso 1 1 calc R U . . .
H16B H 0.802764 0.390457 0.486309 0.074 Uiso 1 1 calc R U . . .
H16C H 0.734522 0.347633 0.557370 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7237(5) 0.2478(3) 0.4395(3) 0.0504(13) Uani 1 1 d . . . . .
H17A H 0.803601 0.259116 0.419877 0.076 Uiso 1 1 calc R U . . .
H17B H 0.681908 0.213344 0.401928 0.076 Uiso 1 1 calc R U . . .
H17C H 0.729098 0.220444 0.490454 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7265(4) 0.3979(3) 0.3214(3) 0.0442(13) Uani 1 1 d . . . . .
H18A H 0.773580 0.437449 0.350452 0.066 Uiso 1 1 calc R U . . .
H18B H 0.696128 0.422365 0.272970 0.066 Uiso 1 1 calc R U . . .
H18C H 0.776465 0.351773 0.308004 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1581(4) 0.4135(3) 0.2453(2) 0.0318(10) Uani 1 1 d . . . . .
H19A H 0.230499 0.390786 0.270861 0.038 Uiso 1 1 calc R U . . .
C20 C 0.0498(4) 0.3790(4) 0.2875(2) 0.0421(11) Uani 1 1 d . . . . .
H20A H -0.022567 0.405732 0.267712 0.051 Uiso 1 1 calc R U . . .
H20B H 0.043291 0.321015 0.275485 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0580(5) 0.3903(4) 0.3764(3) 0.0543(15) Uani 1 1 d . . . . .
H21A H -0.011510 0.366145 0.401609 0.081 Uiso 1 1 calc R U . . .
H21B H 0.060587 0.447757 0.388663 0.081 Uiso 1 1 calc R U . . .
H21C H 0.130040 0.364400 0.396125 0.081 Uiso 1 1 calc R U . . .
C22 C 0.1647(4) 0.5038(3) 0.2517(2) 0.0333(11) Uani 1 1 d . . . . .
C23 C 0.0852(4) 0.5524(3) 0.2105(3) 0.0478(13) Uani 1 1 d . . . . .
H23A H 0.027972 0.528818 0.176698 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0898(5) 0.6351(4) 0.2189(4) 0.0634(17) Uani 1 1 d . . . . .
H24A H 0.036582 0.667969 0.189958 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1719(6) 0.6703(4) 0.2693(4) 0.0664(18) Uani 1 1 d . . . . .
H25A H 0.172962 0.726857 0.276144 0.080 Uiso 1 1 calc R U . . .
C26 C 0.2510(5) 0.6232(4) 0.3089(3) 0.0590(15) Uani 1 1 d . . . . .
H26A H 0.308123 0.647263 0.342516 0.071 Uiso 1 1 calc R U . . .
C27 C 0.2486(5) 0.5398(3) 0.3005(3) 0.0453(13) Uani 1 1 d . . . . .
H27A H 0.304293 0.507592 0.328018 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2239(5) 0.3242(3) 0.0227(2) 0.0399(12) Uani 1 1 d . . . . .
H28A H 0.143959 0.301226 0.022144 0.060 Uiso 1 1 calc R U . . .
H28B H 0.279404 0.286524 -0.001743 0.060 Uiso 1 1 calc R U . . .
H28C H 0.224096 0.374783 -0.006672 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.598(4) . ?
P1 N1 1.647(4) . ?
P1 N2 1.651(4) . ?
P1 C28 1.788(4) . ?
P1 P2 2.5368(16) . ?
P2 O1 1.628(3) . ?
P2 N2 1.737(3) . ?
P2 N1 1.743(4) . ?
O1 C9 1.464(5) . ?
N1 C1 1.490(6) . ?
N2 C5 1.500(5) . ?
N3 C19 1.484(5) . ?
N3 H3 0.84(6) . ?
C1 C3 1.526(7) . ?
C1 C2 1.527(6) . ?
C1 C4 1.527(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.516(6) . ?
C5 C6 1.522(6) . ?
C5 C7 1.526(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.540(6) . ?
C9 C10 1.554(6) . ?
C9 H9A 1.0000 . ?
C10 C11 1.527(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.529(8) . ?
C11 C12 1.550(7) . ?
C11 H11A 1.0000 . ?
C12 C16 1.524(6) . ?
C12 C17 1.536(7) . ?
C12 C13 1.547(6) . ?
C13 C18 1.515(6) . ?
C13 C14 1.534(6) . ?
C14 C15 1.547(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.512(7) . ?
C19 C20 1.530(6) . ?
C19 H19A 1.0000 . ?
C20 C21 1.526(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.395(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.392(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.367(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.397(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
N3 P1 N1 117.71(19) . . ?
N3 P1 N2 114.63(19) . . ?
N1 P1 N2 85.78(17) . . ?
N3 P1 C28 105.2(2) . . ?
N1 P1 C28 116.5(2) . . ?
N2 P1 C28 116.9(2) . . ?
O1 P2 N2 100.12(16) . . ?
O1 P2 N1 103.96(16) . . ?
N2 P2 N1 80.35(16) . . ?
C9 O1 P2 119.8(3) . . ?
C1 N1 P1 133.8(3) . . ?
C1 N1 P2 129.2(3) . . ?
P1 N1 P2 96.85(18) . . ?
C5 N2 P1 131.0(3) . . ?
C5 N2 P2 127.2(3) . . ?
P1 N2 P2 96.95(19) . . ?
C19 N3 P1 122.6(3) . . ?
C19 N3 H3 118(4) . . ?
P1 N3 H3 117(4) . . ?
N1 C1 C3 107.1(4) . . ?
N1 C1 C2 109.0(4) . . ?
C3 C1 C2 110.6(4) . . ?
N1 C1 C4 109.7(4) . . ?
C3 C1 C4 110.6(4) . . ?
C2 C1 C4 109.7(4) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.9(4) . . ?
N2 C5 C6 109.8(4) . . ?
C8 C5 C6 111.6(4) . . ?
N2 C5 C7 106.7(3) . . ?
C8 C5 C7 109.7(4) . . ?
C6 C5 C7 110.0(4) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 112.9(3) . . ?
O1 C9 C10 110.9(4) . . ?
C13 C9 C10 103.4(3) . . ?
O1 C9 H9A 109.8 . . ?
C13 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C11 C10 C9 103.0(4) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C15 107.1(4) . . ?
C10 C11 C12 102.5(4) . . ?
C15 C11 C12 103.0(4) . . ?
C10 C11 H11A 114.3 . . ?
C15 C11 H11A 114.3 . . ?
C12 C11 H11A 114.3 . . ?
C16 C12 C17 107.0(4) . . ?
C16 C12 C13 114.7(4) . . ?
C17 C12 C13 115.1(4) . . ?
C16 C12 C11 113.3(4) . . ?
C17 C12 C11 113.2(4) . . ?
C13 C12 C11 93.4(4) . . ?
C18 C13 C14 115.0(4) . . ?
C18 C13 C9 113.8(4) . . ?
C14 C13 C9 107.4(4) . . ?
C18 C13 C12 116.6(4) . . ?
C14 C13 C12 101.4(3) . . ?
C9 C13 C12 101.0(4) . . ?
C13 C14 C15 104.7(4) . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.0(4) . . ?
C11 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C11 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C22 111.4(4) . . ?
N3 C19 C20 109.5(4) . . ?
C22 C19 C20 112.4(4) . . ?
N3 C19 H19A 107.8 . . ?
C22 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C21 C20 C19 111.7(4) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.0(5) . . ?
C27 C22 C19 120.3(4) . . ?
C23 C22 C19 120.7(4) . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C22 C27 C26 120.1(5) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N2 P2 O1 C9 -161.7(3) . . . . ?
N1 P2 O1 C9 115.8(3) . . . . ?
P1 P2 O1 C9 157.4(3) . . . . ?
N3 P1 N1 C1 66.9(4) . . . . ?
N2 P1 N1 C1 -177.4(4) . . . . ?
C28 P1 N1 C1 -59.4(5) . . . . ?
P2 P1 N1 C1 -175.4(5) . . . . ?
N3 P1 N1 P2 -117.6(2) . . . . ?
N2 P1 N1 P2 -1.97(17) . . . . ?
C28 P1 N1 P2 116.1(2) . . . . ?
O1 P2 N1 C1 -84.2(4) . . . . ?
N2 P2 N1 C1 177.6(4) . . . . ?
P1 P2 N1 C1 175.7(4) . . . . ?
O1 P2 N1 P1 100.01(17) . . . . ?
N2 P2 N1 P1 1.89(16) . . . . ?
N3 P1 N2 C5 -83.3(4) . . . . ?
N1 P1 N2 C5 158.1(4) . . . . ?
C28 P1 N2 C5 40.5(4) . . . . ?
P2 P1 N2 C5 156.1(4) . . . . ?
N3 P1 N2 P2 120.60(19) . . . . ?
N1 P1 N2 P2 1.97(17) . . . . ?
C28 P1 N2 P2 -115.6(2) . . . . ?
O1 P2 N2 C5 98.0(3) . . . . ?
N1 P2 N2 C5 -159.4(3) . . . . ?
P1 P2 N2 C5 -157.5(4) . . . . ?
O1 P2 N2 P1 -104.49(17) . . . . ?
N1 P2 N2 P1 -1.89(16) . . . . ?
N1 P1 N3 C19 48.7(4) . . . . ?
N2 P1 N3 C19 -49.9(4) . . . . ?
C28 P1 N3 C19 -179.7(4) . . . . ?
P2 P1 N3 C19 -1.7(5) . . . . ?
P1 N1 C1 C3 140.3(4) . . . . ?
P2 N1 C1 C3 -33.8(5) . . . . ?
P1 N1 C1 C2 20.6(6) . . . . ?
P2 N1 C1 C2 -153.6(3) . . . . ?
P1 N1 C1 C4 -99.6(5) . . . . ?
P2 N1 C1 C4 86.3(5) . . . . ?
P1 N2 C5 C8 42.2(5) . . . . ?
P2 N2 C5 C8 -168.1(3) . . . . ?
P1 N2 C5 C6 -80.3(5) . . . . ?
P2 N2 C5 C6 69.4(5) . . . . ?
P1 N2 C5 C7 160.6(3) . . . . ?
P2 N2 C5 C7 -49.7(5) . . . . ?
P2 O1 C9 C13 123.5(3) . . . . ?
P2 O1 C9 C10 -121.0(3) . . . . ?
O1 C9 C10 C11 -123.4(4) . . . . ?
C13 C9 C10 C11 -2.2(5) . . . . ?
C9 C10 C11 C15 74.2(5) . . . . ?
C9 C10 C11 C12 -33.9(5) . . . . ?
C10 C11 C12 C16 174.3(4) . . . . ?
C15 C11 C12 C16 63.2(5) . . . . ?
C10 C11 C12 C17 -63.7(5) . . . . ?
C15 C11 C12 C17 -174.8(4) . . . . ?
C10 C11 C12 C13 55.6(4) . . . . ?
C15 C11 C12 C13 -55.6(4) . . . . ?
O1 C9 C13 C18 -77.0(5) . . . . ?
C10 C9 C13 C18 163.2(4) . . . . ?
O1 C9 C13 C14 51.5(4) . . . . ?
C10 C9 C13 C14 -68.4(4) . . . . ?
O1 C9 C13 C12 157.3(4) . . . . ?
C10 C9 C13 C12 37.5(4) . . . . ?
C16 C12 C13 C18 62.4(6) . . . . ?
C17 C12 C13 C18 -62.4(6) . . . . ?
C11 C12 C13 C18 180.0(4) . . . . ?
C16 C12 C13 C14 -63.3(5) . . . . ?
C17 C12 C13 C14 171.9(4) . . . . ?
C11 C12 C13 C14 54.3(4) . . . . ?
C16 C12 C13 C9 -173.9(4) . . . . ?
C17 C12 C13 C9 61.4(5) . . . . ?
C11 C12 C13 C9 -56.3(4) . . . . ?
C18 C13 C14 C15 -161.8(4) . . . . ?
C9 C13 C14 C15 70.5(4) . . . . ?
C12 C13 C14 C15 -35.0(5) . . . . ?
C10 C11 C15 C14 -72.2(5) . . . . ?
C12 C11 C15 C14 35.4(5) . . . . ?
C13 C14 C15 C11 -0.2(5) . . . . ?
P1 N3 C19 C22 109.1(4) . . . . ?
P1 N3 C19 C20 -126.0(4) . . . . ?
N3 C19 C20 C21 168.9(4) . . . . ?
C22 C19 C20 C21 -66.8(6) . . . . ?
N3 C19 C22 C27 -129.7(4) . . . . ?
C20 C19 C22 C27 107.0(5) . . . . ?
N3 C19 C22 C23 51.8(5) . . . . ?
C20 C19 C22 C23 -71.4(5) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
C19 C22 C23 C24 177.9(4) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C23 C24 C25 C26 2.1(8) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C23 C22 C27 C26 1.3(7) . . . . ?
C19 C22 C27 C26 -177.2(4) . . . . ?
C25 C26 C27 C22 -0.4(7) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2105707'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP558A
_cambridge_data_id               DW_K3_0097
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0155 Ang.  
RESPONSE: the structure includes disorder of the bornyl group in one of the
molecules in the asymmetric unit. The uncertainties on the C-C distances are
relatively large in the disordered region, which triggers this warning for
the average uncertainty over all C-C distances.
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H36 N2 O2 P2'
_chemical_formula_sum            'C18 H36 N2 O2 P2'
_chemical_formula_weight         374.43
_chemical_absolute_configuration syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.1507(2)
_cell_length_b                   10.4830(3)
_cell_length_c                   12.0198(4)
_cell_angle_alpha                71.0631(9)
_cell_angle_beta                 77.4831(10)
_cell_angle_gamma                65.8533(18)
_cell_volume                     1098.70(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9599
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4894
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.487
_diffrn_reflns_point_group_measured_fraction_full 0.498
_reflns_number_total             4894
_reflns_number_gt                3620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.06      74     83     89.2     3.46    882.43   32.87  0.0978  0.0347
 3.06 - 2.08     171    171    100.0     4.18    498.64   32.61  0.0860  0.0331
 2.08 - 1.66     253    253    100.0     4.08    273.91   29.57  0.0818  0.0352
 1.66 - 1.45     245    245    100.0     4.09    198.22   27.08  0.0796  0.0355
 1.45 - 1.32     245    245    100.0     4.15    158.81   24.36  0.0815  0.0358
 1.32 - 1.23     245    245    100.0     3.87    144.01   21.36  0.0837  0.0454
 1.23 - 1.15     272    272    100.0     3.64    124.16   18.89  0.0904  0.0485
 1.15 - 1.10     216    216    100.0     3.27     85.13   16.14  0.0913  0.0558
 1.10 - 1.05     262    262    100.0     2.98     61.13   13.65  0.1062  0.0671
 1.05 - 1.01     233    233    100.0     2.67     43.27   10.70  0.1339  0.0859
 1.01 - 0.98     232    232    100.0     2.40     35.60    8.93  0.1320  0.1007
 0.98 - 0.94     311    311    100.0     2.08     26.48    6.94  0.1526  0.1473
 0.94 - 0.92     176    176    100.0     1.82     21.87    5.48  0.1483  0.1712
 0.92 - 0.89     339    339    100.0     1.83     21.18    5.23  0.2065  0.1848
 0.89 - 0.87     197    197    100.0     1.66     17.43    3.82  0.2495  0.2434
 0.87 - 0.85     270    270    100.0     1.60     16.73    3.68  0.2587  0.2591
 0.85 - 0.83     276    277     99.6     1.69     15.21    3.42  0.2595  0.2868
 0.83 - 0.81     307    308     99.7     1.54     13.68    2.82  0.2975  0.3412
 0.81 - 0.80     150    150    100.0     1.46     10.00    2.22  0.3223  0.4676
 0.80 - 0.79     175    184     95.1     1.29     12.30    2.42  0.2562  0.4040
 0.79 - 0.77     252    351     71.8     0.95      9.40    1.86  0.3482  0.5374
#-------------------------------------------------------------------------------
 0.87 - 0.77    1430   1540     92.9     1.41     13.24    2.82  0.2800  0.3513
  Inf - 0.77    4901   5020     97.6     2.54     96.06   12.20  0.0913  0.0602
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Refined as a 2-component (non-merohedral) twin. Data integration was performed
as a single crystal component, then the twinning was handled by TWINROTMAT in
PLATON:
#-----------------------------------------------------------------------------
2-axis (   1   0   0 ) [   5  -2   0 ], Angle () [] =  5.59 Deg, Freq =    18
--------*************--------------------------------------------------------
( 1.000   -0.733   -0.159)   (h1)   (h2)                   Nr Overlap =   773
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.43
( 0.000    0.000   -1.000)   (l1)   (l2)                        DEL-R =-0.042
#-----------------------------------------------------------------------------
:: Total Number of Reflections in HKLF 5 file   =  4898
::       Number of which with Twin Contribution =   788
::                          Estimated BASF Line =  0.43
#-----------------------------------------------------------------------------

The structure is refined in space group P1 with Z' = 2. The two molecules in
the asymmetric unit are related by an approximate inversion centre, so the 
structure approximates P-1 with Z' = 1. However, this is not consistent with
the known enantiopure bornyl groups. This refinement in P1 gives one molecule 
having an ordered bornyl group and one molecule having a disordered group,
where the disorder corresponds to rotation of the bornyl group around both
the P2A-O2A and O2A---C9B bonds. SAME restraints are applied to the
disorder components of the disordered bornyl group, tying its geometry to
that of the ordered bornyl group.

H atoms on P are placed in positions observed in the (difference) Fourier map.
The positions are refined with the P-H distance restrained to a common refined
value, and U(iso)(H) = 1.5 U(eq)(P).

The standard uncertainty on the Flack parameter is too large to make firm
ab initio conclusions on the absolute structure, but the refined structure is
consistent with the known endo-(-)-borneol starting material (R configuration
at C9).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²+0.4993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.093(19)
_refine_ls_abs_structure_Flack   0.11(14)
_refine_ls_abs_structure_details 
'No quotients, so Flack parameter determined by classical intensity fit'
_refine_ls_number_reflns         4894
_refine_ls_number_parameters     585
_refine_ls_number_restraints     401
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.080

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 0.4790(2) 0.1885(2) 0.3680(2) 0.0447(6) Uani 1 1 d D . . . .
H1 H 0.607(8) 0.083(8) 0.357(9) 0.067 Uiso 1 1 d D U . . .
P2 P 0.4524(2) 0.3350(2) 0.15381(19) 0.0426(5) Uani 1 1 d . . . . .
O1 O 0.4005(8) 0.1998(8) 0.4849(6) 0.0620(18) Uani 1 1 d . . . . .
O2 O 0.3088(6) 0.4821(6) 0.1352(5) 0.0426(13) Uani 1 1 d . . . . .
N1 N 0.3970(8) 0.2022(8) 0.2562(7) 0.0482(18) Uani 1 1 d . . . . .
N2 N 0.5232(7) 0.3249(8) 0.2770(6) 0.0406(16) Uani 1 1 d . . . . .
C1 C 0.3553(11) 0.0956(11) 0.2318(10) 0.057(2) Uani 1 1 d . U . . .
C2 C 0.2738(14) 0.1655(13) 0.1243(12) 0.074(3) Uani 1 1 d . U . . .
H2A H 0.242434 0.096737 0.110251 0.112 Uiso 1 1 calc R U . . .
H2B H 0.336518 0.195512 0.056496 0.112 Uiso 1 1 calc R U . . .
H2C H 0.189797 0.249576 0.136635 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2571(16) 0.0445(16) 0.3424(13) 0.090(4) Uani 1 1 d . U . . .
H3A H 0.238464 -0.035291 0.333594 0.135 Uiso 1 1 calc R U . . .
H3B H 0.165916 0.124252 0.349075 0.135 Uiso 1 1 calc R U . . .
H3C H 0.306005 0.012670 0.412939 0.135 Uiso 1 1 calc R U . . .
C4 C 0.4901(13) -0.0362(13) 0.2146(14) 0.088(4) Uani 1 1 d . U . . .
H4A H 0.462572 -0.100552 0.189901 0.132 Uiso 1 1 calc R U . . .
H4B H 0.533982 -0.087318 0.288454 0.132 Uiso 1 1 calc R U . . .
H4C H 0.559253 -0.004436 0.154480 0.132 Uiso 1 1 calc R U . . .
C5 C 0.6266(8) 0.3862(8) 0.2859(7) 0.052(2) Uani 1 1 d D U . . .
C6 C 0.6176(16) 0.5140(14) 0.1751(12) 0.068(5) Uani 0.627(18) 1 d D U P A 1
H6A H 0.661112 0.574919 0.187036 0.103 Uiso 0.627(18) 1 calc R U P A 1
H6B H 0.516712 0.570563 0.161147 0.103 Uiso 0.627(18) 1 calc R U P A 1
H6C H 0.669160 0.477158 0.107349 0.103 Uiso 0.627(18) 1 calc R U P A 1
C7 C 0.5714(17) 0.444(2) 0.3966(12) 0.084(6) Uani 0.627(18) 1 d D U P A 1
H7A H 0.641614 0.475906 0.411084 0.126 Uiso 0.627(18) 1 calc R U P A 1
H7B H 0.558148 0.367133 0.464212 0.126 Uiso 0.627(18) 1 calc R U P A 1
H7C H 0.479497 0.524520 0.384243 0.126 Uiso 0.627(18) 1 calc R U P A 1
C8 C 0.7809(12) 0.2754(13) 0.2937(15) 0.074(5) Uani 0.627(18) 1 d D U P A 1
H8A H 0.844000 0.319321 0.302986 0.111 Uiso 0.627(18) 1 calc R U P A 1
H8B H 0.814082 0.243189 0.221948 0.111 Uiso 0.627(18) 1 calc R U P A 1
H8C H 0.782932 0.193005 0.361073 0.111 Uiso 0.627(18) 1 calc R U P A 1
C6' C 0.686(2) 0.315(2) 0.4084(13) 0.068(8) Uani 0.373(18) 1 d D U P A 2
H6A' H 0.745241 0.363014 0.417067 0.103 Uiso 0.373(18) 1 calc R U P A 2
H6B' H 0.744044 0.213126 0.415129 0.103 Uiso 0.373(18) 1 calc R U P A 2
H6C' H 0.605434 0.323421 0.469764 0.103 Uiso 0.373(18) 1 calc R U P A 2
C7' C 0.754(2) 0.341(3) 0.1906(18) 0.083(9) Uani 0.373(18) 1 d D U P A 2
H7A' H 0.837006 0.355798 0.204247 0.124 Uiso 0.373(18) 1 calc R U P A 2
H7B' H 0.724438 0.399972 0.112810 0.124 Uiso 0.373(18) 1 calc R U P A 2
H7C' H 0.780190 0.239765 0.195325 0.124 Uiso 0.373(18) 1 calc R U P A 2
C8' C 0.565(2) 0.5513(11) 0.262(2) 0.058(6) Uani 0.373(18) 1 d D U P A 2
H8A' H 0.643078 0.586081 0.249274 0.087 Uiso 0.373(18) 1 calc R U P A 2
H8B' H 0.499127 0.578347 0.329639 0.087 Uiso 0.373(18) 1 calc R U P A 2
H8C' H 0.511962 0.594085 0.192507 0.087 Uiso 0.373(18) 1 calc R U P A 2
C9 C 0.2160(7) 0.5434(7) 0.2299(7) 0.0405(17) Uani 1 1 d D U . . .
H9A H 0.275857 0.534113 0.289160 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0961(8) 0.4798(8) 0.2922(8) 0.055(2) Uani 1 1 d D U . . .
H10A H 0.093527 0.412819 0.252478 0.066 Uiso 1 1 calc R U . . .
H10B H 0.111284 0.429195 0.375420 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0436(8) 0.6163(8) 0.2802(8) 0.058(2) Uani 1 1 d D U . . .
H11A H -0.124218 0.605553 0.341061 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0080(8) 0.7351(8) 0.2811(7) 0.052(2) Uani 1 1 d D U . . .
C13 C 0.1262(6) 0.7057(7) 0.1772(6) 0.0404(15) Uani 1 1 d D U . . .
C14 C 0.0415(9) 0.7137(10) 0.0818(7) 0.055(2) Uani 1 1 d D U . . .
H14A H 0.103925 0.650906 0.030995 0.066 Uiso 1 1 calc R U . . .
H14B H 0.001518 0.813284 0.032711 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0809(9) 0.6604(11) 0.1526(9) 0.066(2) Uani 1 1 d D U . . .
H15A H -0.176489 0.738029 0.141488 0.079 Uiso 1 1 calc R U . . .
H15B H -0.078857 0.577636 0.130233 0.079 Uiso 1 1 calc R U . . .
C16 C -0.1079(11) 0.8873(10) 0.2550(11) 0.078(3) Uani 1 1 d D U . . .
H16A H -0.154066 0.903694 0.186231 0.118 Uiso 1 1 calc R U . . .
H16B H -0.063334 0.958199 0.239534 0.118 Uiso 1 1 calc R U . . .
H16C H -0.180147 0.896849 0.322493 0.118 Uiso 1 1 calc R U . . .
C17 C 0.0641(13) 0.7103(14) 0.3974(9) 0.082(3) Uani 1 1 d D U . . .
H17A H 0.125163 0.609143 0.424764 0.123 Uiso 1 1 calc R U . . .
H17B H -0.017335 0.735471 0.456168 0.123 Uiso 1 1 calc R U . . .
H17C H 0.120097 0.770554 0.385226 0.123 Uiso 1 1 calc R U . . .
C18 C 0.2151(9) 0.8007(10) 0.1345(10) 0.066(3) Uani 1 1 d D U . . .
H18A H 0.263773 0.792029 0.199175 0.100 Uiso 1 1 calc R U . . .
H18B H 0.151908 0.900780 0.105903 0.100 Uiso 1 1 calc R U . . .
H18C H 0.286691 0.770462 0.070932 0.100 Uiso 1 1 calc R U . . .
P1A P 0.5300(2) 0.8090(2) 0.63026(19) 0.0456(6) Uani 1 1 d D . . . .
H1A H 0.421(8) 0.937(8) 0.613(9) 0.068 Uiso 1 1 d D U . . .
P2A P 0.5425(2) 0.6682(2) 0.84589(19) 0.0461(6) Uani 1 1 d . . . . .
O1A O 0.6109(8) 0.7905(9) 0.5167(6) 0.0667(19) Uani 1 1 d . . . . .
O2A O 0.6748(6) 0.5140(6) 0.8715(5) 0.0441(14) Uani 1 1 d . . . . .
N1A N 0.4715(7) 0.6816(8) 0.7233(6) 0.0439(17) Uani 1 1 d . . . . .
N2A N 0.6131(9) 0.7890(9) 0.7425(7) 0.0505(19) Uani 1 1 d . . . . .
C1A C 0.3487(9) 0.6399(11) 0.7183(9) 0.057(2) Uani 1 1 d . U . . .
C2A C 0.3498(15) 0.5105(16) 0.8193(13) 0.090(4) Uani 1 1 d . U . . .
H2D H 0.257324 0.498934 0.830410 0.135 Uiso 1 1 calc R U . . .
H2E H 0.365608 0.524078 0.890701 0.135 Uiso 1 1 calc R U . . .
H2F H 0.427002 0.424536 0.802228 0.135 Uiso 1 1 calc R U . . .
C3A C 0.3725(19) 0.605(2) 0.6021(14) 0.113(5) Uani 1 1 d . U . . .
H3D H 0.390303 0.683609 0.538813 0.170 Uiso 1 1 calc R U . . .
H3E H 0.287060 0.594010 0.589609 0.170 Uiso 1 1 calc R U . . .
H3F H 0.455625 0.515940 0.602600 0.170 Uiso 1 1 calc R U . . .
C4A C 0.2088(12) 0.7696(19) 0.7297(17) 0.122(6) Uani 1 1 d . U . . .
H4D H 0.206013 0.850228 0.660579 0.183 Uiso 1 1 calc R U . . .
H4E H 0.205815 0.797566 0.799916 0.183 Uiso 1 1 calc R U . . .
H4F H 0.125867 0.743185 0.735917 0.183 Uiso 1 1 calc R U . . .
C5A C 0.6674(11) 0.8910(11) 0.7627(10) 0.059(3) Uani 1 1 d . U . . .
C6A C 0.7708(17) 0.9255(19) 0.6597(15) 0.103(5) Uani 1 1 d . U . . .
H6D H 0.818046 0.979830 0.677010 0.155 Uiso 1 1 calc R U . . .
H6E H 0.718463 0.982894 0.590579 0.155 Uiso 1 1 calc R U . . .
H6F H 0.843345 0.836091 0.644608 0.155 Uiso 1 1 calc R U . . .
C7A C 0.7505(19) 0.8131(17) 0.8738(14) 0.097(4) Uani 1 1 d . U . . .
H7D H 0.685371 0.786941 0.941252 0.145 Uiso 1 1 calc R U . . .
H7E H 0.787912 0.877119 0.888471 0.145 Uiso 1 1 calc R U . . .
H7F H 0.830418 0.726144 0.861540 0.145 Uiso 1 1 calc R U . . .
C8A C 0.5431(17) 1.0268(16) 0.7791(17) 0.104(5) Uani 1 1 d . U . . .
H8D H 0.475160 1.001727 0.844411 0.156 Uiso 1 1 calc R U . . .
H8E H 0.494270 1.076186 0.707431 0.156 Uiso 1 1 calc R U . . .
H8F H 0.579681 1.090095 0.795954 0.156 Uiso 1 1 calc R U . . .
C9A C 0.7885(14) 0.4646(13) 0.7874(12) 0.046(4) Uani 0.586(11) 1 d D U P B 1
H9B H 0.814619 0.546771 0.733785 0.055 Uiso 0.586(11) 1 calc R U P B 1
C10A C 0.7626(17) 0.3810(16) 0.7134(16) 0.085(5) Uani 0.586(11) 1 d D U P B 1
H10C H 0.670476 0.366088 0.740860 0.102 Uiso 0.586(11) 1 calc R U P B 1
H10D H 0.763250 0.432371 0.629249 0.102 Uiso 0.586(11) 1 calc R U P B 1
C11A C 0.8928(15) 0.2360(14) 0.7368(12) 0.080(5) Uani 0.586(11) 1 d D U P B 1
H11B H 0.918940 0.184236 0.674712 0.096 Uiso 0.586(11) 1 calc R U P B 1
C12A C 1.0143(11) 0.2770(13) 0.7552(10) 0.057(4) Uani 0.586(11) 1 d D U P B 1
C13A C 0.9207(11) 0.3499(12) 0.8535(9) 0.053(4) Uani 0.586(11) 1 d D U P B 1
C14A C 0.8721(18) 0.2293(15) 0.9408(11) 0.073(5) Uani 0.586(11) 1 d D U P B 1
H14C H 0.779764 0.270325 0.986037 0.087 Uiso 0.586(11) 1 calc R U P B 1
H14D H 0.945252 0.164224 0.995867 0.087 Uiso 0.586(11) 1 calc R U P B 1
C15A C 0.855(3) 0.149(2) 0.8611(16) 0.107(9) Uani 0.586(11) 1 d D U P B 1
H15C H 0.923091 0.047492 0.877718 0.129 Uiso 0.586(11) 1 calc R U P B 1
H15D H 0.756165 0.150941 0.870815 0.129 Uiso 0.586(11) 1 calc R U P B 1
C16A C 1.061(2) 0.380(2) 0.6471(16) 0.111(8) Uani 0.586(11) 1 d D U P B 1
H16D H 0.992445 0.478096 0.641266 0.166 Uiso 0.586(11) 1 calc R U P B 1
H16E H 1.064256 0.352256 0.576594 0.166 Uiso 0.586(11) 1 calc R U P B 1
H16F H 1.156758 0.374265 0.654456 0.166 Uiso 0.586(11) 1 calc R U P B 1
C17A C 1.1526(16) 0.146(2) 0.7921(18) 0.090(6) Uani 0.586(11) 1 d D U P B 1
H17D H 1.126631 0.067541 0.848609 0.135 Uiso 0.586(11) 1 calc R U P B 1
H17E H 1.210782 0.172773 0.827892 0.135 Uiso 0.586(11) 1 calc R U P B 1
H17F H 1.207954 0.113826 0.722974 0.135 Uiso 0.586(11) 1 calc R U P B 1
C18A C 0.9901(16) 0.4139(19) 0.9088(16) 0.083(6) Uani 0.586(11) 1 d D U P B 1
H18D H 1.024539 0.483348 0.847701 0.125 Uiso 0.586(11) 1 calc R U P B 1
H18E H 1.071191 0.337251 0.949527 0.125 Uiso 0.586(11) 1 calc R U P B 1
H18F H 0.919370 0.462378 0.964805 0.125 Uiso 0.586(11) 1 calc R U P B 1
C9B C 0.7587(12) 0.4226(16) 0.7859(18) 0.045(5) Uani 0.414(11) 1 d D U P B 2
H9C H 0.718758 0.468663 0.708214 0.054 Uiso 0.414(11) 1 calc R U P B 2
C10B C 0.7481(16) 0.2699(18) 0.8402(19) 0.067(6) Uani 0.414(11) 1 d D U P B 2
H10E H 0.702210 0.259295 0.921573 0.081 Uiso 0.414(11) 1 calc R U P B 2
H10F H 0.693571 0.251594 0.792887 0.081 Uiso 0.414(11) 1 calc R U P B 2
C11B C 0.9085(18) 0.1681(15) 0.8359(16) 0.069(7) Uani 0.414(11) 1 d D U P B 2
H11C H 0.924413 0.068653 0.835288 0.083 Uiso 0.414(11) 1 calc R U P B 2
C12B C 0.9800(15) 0.2502(16) 0.7259(13) 0.056(6) Uani 0.414(11) 1 d D U P B 2
C13B C 0.9242(14) 0.3877(13) 0.7709(13) 0.051(5) Uani 0.414(11) 1 d D U P B 2
C14B C 0.978(3) 0.328(2) 0.8943(16) 0.086(10) Uani 0.414(11) 1 d D U P B 2
H14E H 0.915005 0.388686 0.946635 0.104 Uiso 0.414(11) 1 calc R U P B 2
H14F H 1.077455 0.323389 0.889834 0.104 Uiso 0.414(11) 1 calc R U P B 2
C15B C 0.971(3) 0.175(2) 0.9382(17) 0.093(9) Uani 0.414(11) 1 d D U P B 2
H15E H 1.068141 0.100166 0.950522 0.111 Uiso 0.414(11) 1 calc R U P B 2
H15F H 0.907795 0.164586 1.011844 0.111 Uiso 0.414(11) 1 calc R U P B 2
C16B C 0.926(3) 0.274(3) 0.6098(17) 0.100(11) Uani 0.414(11) 1 d D U P B 2
H16G H 0.822922 0.290253 0.622546 0.150 Uiso 0.414(11) 1 calc R U P B 2
H16H H 0.978355 0.188918 0.580149 0.150 Uiso 0.414(11) 1 calc R U P B 2
H16I H 0.940803 0.357725 0.552630 0.150 Uiso 0.414(11) 1 calc R U P B 2
C17B C 1.1455(18) 0.177(3) 0.710(3) 0.106(11) Uani 0.414(11) 1 d D U P B 2
H17G H 1.189051 0.204133 0.758126 0.160 Uiso 0.414(11) 1 calc R U P B 2
H17H H 1.179913 0.207453 0.627262 0.160 Uiso 0.414(11) 1 calc R U P B 2
H17I H 1.172237 0.072407 0.733210 0.160 Uiso 0.414(11) 1 calc R U P B 2
C18B C 0.967(3) 0.512(2) 0.692(2) 0.089(9) Uani 0.414(11) 1 d D U P B 2
H18G H 0.941505 0.534733 0.613164 0.134 Uiso 0.414(11) 1 calc R U P B 2
H18H H 1.070705 0.485630 0.690282 0.134 Uiso 0.414(11) 1 calc R U P B 2
H18I H 0.916043 0.596470 0.723300 0.134 Uiso 0.414(11) 1 calc R U P B 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.473(8) . ?
P1 N2 1.655(7) . ?
P1 N1 1.669(8) . ?
P1 H1 1.33(6) . ?
P2 O2 1.622(6) . ?
P2 N1 1.732(8) . ?
P2 N2 1.737(7) . ?
O2 C9 1.453(9) . ?
N1 C1 1.471(12) . ?
N2 C5 1.473(10) . ?
C1 C2 1.498(15) . ?
C1 C4 1.530(16) . ?
C1 C3 1.565(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C8 1.521(8) . ?
C5 C8' 1.529(9) . ?
C5 C7 1.539(9) . ?
C5 C6 1.540(8) . ?
C5 C6' 1.545(9) . ?
C5 C7' 1.555(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C6' H6A' 0.9700 . ?
C6' H6B' 0.9700 . ?
C6' H6C' 0.9700 . ?
C7' H7A' 0.9700 . ?
C7' H7B' 0.9700 . ?
C7' H7C' 0.9700 . ?
C8' H8A' 0.9700 . ?
C8' H8B' 0.9700 . ?
C8' H8C' 0.9700 . ?
C9 C13 1.552(8) . ?
C9 C10 1.559(10) . ?
C9 H9A 0.9900 . ?
C10 C11 1.541(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C15 1.535(12) . ?
C11 C12 1.540(11) . ?
C11 H11A 0.9900 . ?
C12 C16 1.526(11) . ?
C12 C17 1.528(11) . ?
C12 C13 1.546(9) . ?
C13 C18 1.507(9) . ?
C13 C14 1.539(9) . ?
C14 C15 1.543(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
P1A O1A 1.460(8) . ?
P1A N2A 1.656(8) . ?
P1A N1A 1.667(8) . ?
P1A H1A 1.33(6) . ?
P2A O2A 1.609(6) . ?
P2A N1A 1.719(7) . ?
P2A N2A 1.731(8) . ?
O2A C9A 1.403(14) . ?
O2A C9B 1.515(19) . ?
N1A C1A 1.497(11) . ?
N2A C5A 1.488(13) . ?
C1A C2A 1.496(16) . ?
C1A C3A 1.501(18) . ?
C1A C4A 1.530(18) . ?
C2A H2D 0.9700 . ?
C2A H2E 0.9700 . ?
C2A H2F 0.9700 . ?
C3A H3D 0.9700 . ?
C3A H3E 0.9700 . ?
C3A H3F 0.9700 . ?
C4A H4D 0.9700 . ?
C4A H4E 0.9700 . ?
C4A H4F 0.9700 . ?
C5A C6A 1.491(18) . ?
C5A C8A 1.504(17) . ?
C5A C7A 1.542(17) . ?
C6A H6D 0.9700 . ?
C6A H6E 0.9700 . ?
C6A H6F 0.9700 . ?
C7A H7D 0.9700 . ?
C7A H7E 0.9700 . ?
C7A H7F 0.9700 . ?
C8A H8D 0.9700 . ?
C8A H8E 0.9700 . ?
C8A H8F 0.9700 . ?
C9A C13A 1.549(10) . ?
C9A C10A 1.557(13) . ?
C9A H9B 0.9900 . ?
C10A C11A 1.541(13) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11A C15A 1.539(15) . ?
C11A C12A 1.539(13) . ?
C11A H11B 0.9900 . ?
C12A C16A 1.522(13) . ?
C12A C17A 1.535(13) . ?
C12A C13A 1.545(11) . ?
C13A C18A 1.506(12) . ?
C13A C14A 1.539(11) . ?
C14A C15A 1.541(14) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17A H17D 0.9700 . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C9B C13B 1.549(11) . ?
C9B C10B 1.560(13) . ?
C9B H9C 0.9900 . ?
C10B C11B 1.540(13) . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C15B 1.537(15) . ?
C11B C12B 1.540(13) . ?
C11B H11C 0.9900 . ?
C12B C16B 1.520(13) . ?
C12B C17B 1.533(13) . ?
C12B C13B 1.548(12) . ?
C13B C18B 1.506(12) . ?
C13B C14B 1.536(12) . ?
C14B C15B 1.542(14) . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16G 0.9700 . ?
C16B H16H 0.9700 . ?
C16B H16I 0.9700 . ?
C17B H17G 0.9700 . ?
C17B H17H 0.9700 . ?
C17B H17I 0.9700 . ?
C18B H18G 0.9700 . ?
C18B H18H 0.9700 . ?
C18B H18I 0.9700 . ?

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 N2 120.4(4) . . ?
O1 P1 N1 122.0(4) . . ?
N2 P1 N1 85.2(4) . . ?
O1 P1 H1 121(4) . . ?
N2 P1 H1 97(4) . . ?
N1 P1 H1 103(4) . . ?
O2 P2 N1 105.9(3) . . ?
O2 P2 N2 106.0(3) . . ?
N1 P2 N2 80.8(4) . . ?
C9 O2 P2 124.7(5) . . ?
C1 N1 P1 130.4(7) . . ?
C1 N1 P2 127.2(7) . . ?
P1 N1 P2 96.7(4) . . ?
C5 N2 P1 130.6(6) . . ?
C5 N2 P2 130.1(6) . . ?
P1 N2 P2 97.0(3) . . ?
N1 C1 C2 109.4(8) . . ?
N1 C1 C4 110.2(8) . . ?
C2 C1 C4 110.8(10) . . ?
N1 C1 C3 107.5(9) . . ?
C2 C1 C3 110.5(10) . . ?
C4 C1 C3 108.4(11) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 112.5(8) . . ?
N2 C5 C8' 114.0(9) . . ?
N2 C5 C7 106.4(9) . . ?
C8 C5 C7 111.2(7) . . ?
N2 C5 C6 106.3(7) . . ?
C8 C5 C6 110.9(7) . . ?
C7 C5 C6 109.4(7) . . ?
N2 C5 C6' 109.9(10) . . ?
C8' C5 C6' 110.3(8) . . ?
N2 C5 C7' 104.8(11) . . ?
C8' C5 C7' 109.4(8) . . ?
C6' C5 C7' 108.2(8) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C5 C7' H7A' 109.5 . . ?
C5 C7' H7B' 109.5 . . ?
H7A' C7' H7B' 109.5 . . ?
C5 C7' H7C' 109.5 . . ?
H7A' C7' H7C' 109.5 . . ?
H7B' C7' H7C' 109.5 . . ?
C5 C8' H8A' 109.5 . . ?
C5 C8' H8B' 109.5 . . ?
H8A' C8' H8B' 109.5 . . ?
C5 C8' H8C' 109.5 . . ?
H8A' C8' H8C' 109.5 . . ?
H8B' C8' H8C' 109.5 . . ?
O2 C9 C13 109.1(6) . . ?
O2 C9 C10 115.2(7) . . ?
C13 C9 C10 102.6(5) . . ?
O2 C9 H9A 109.9 . . ?
C13 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C11 C10 C9 102.6(6) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
C15 C11 C12 102.9(6) . . ?
C15 C11 C10 106.7(7) . . ?
C12 C11 C10 103.3(6) . . ?
C15 C11 H11A 114.2 . . ?
C12 C11 H11A 114.2 . . ?
C10 C11 H11A 114.2 . . ?
C16 C12 C17 106.7(7) . . ?
C16 C12 C11 113.8(7) . . ?
C17 C12 C11 113.8(7) . . ?
C16 C12 C13 114.0(7) . . ?
C17 C12 C13 115.2(6) . . ?
C11 C12 C13 93.2(5) . . ?
C18 C13 C14 113.8(6) . . ?
C18 C13 C12 117.1(6) . . ?
C14 C13 C12 103.1(5) . . ?
C18 C13 C9 113.8(6) . . ?
C14 C13 C9 107.5(6) . . ?
C12 C13 C9 100.1(5) . . ?
C13 C14 C15 104.2(6) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.0(6) . . ?
C11 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C11 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1A P1A N2A 121.1(4) . . ?
O1A P1A N1A 121.2(4) . . ?
N2A P1A N1A 84.8(4) . . ?
O1A P1A H1A 109(4) . . ?
N2A P1A H1A 108(4) . . ?
N1A P1A H1A 110(4) . . ?
O2A P2A N1A 106.5(4) . . ?
O2A P2A N2A 106.3(4) . . ?
N1A P2A N2A 81.0(4) . . ?
C9A O2A P2A 124.8(6) . . ?
C9B O2A P2A 127.6(7) . . ?
C1A N1A P1A 130.4(6) . . ?
C1A N1A P2A 128.3(6) . . ?
P1A N1A P2A 96.9(4) . . ?
C5A N2A P1A 128.9(7) . . ?
C5A N2A P2A 128.5(7) . . ?
P1A N2A P2A 96.8(4) . . ?
C2A C1A N1A 108.9(8) . . ?
C2A C1A C3A 111.0(12) . . ?
N1A C1A C3A 107.1(8) . . ?
C2A C1A C4A 110.4(10) . . ?
N1A C1A C4A 106.8(9) . . ?
C3A C1A C4A 112.5(12) . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1A C3A H3D 109.5 . . ?
C1A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1A C4A H4D 109.5 . . ?
C1A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
N2A C5A C6A 108.7(10) . . ?
N2A C5A C8A 110.4(9) . . ?
C6A C5A C8A 110.8(13) . . ?
N2A C5A C7A 107.8(8) . . ?
C6A C5A C7A 108.4(11) . . ?
C8A C5A C7A 110.6(12) . . ?
C5A C6A H6D 109.5 . . ?
C5A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5A C7A H7D 109.5 . . ?
C5A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5A C8A H8D 109.5 . . ?
C5A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
O2A C9A C13A 108.3(9) . . ?
O2A C9A C10A 116.2(13) . . ?
C13A C9A C10A 102.9(8) . . ?
O2A C9A H9B 109.7 . . ?
C13A C9A H9B 109.7 . . ?
C10A C9A H9B 109.7 . . ?
C11A C10A C9A 102.4(8) . . ?
C11A C10A H10C 111.3 . . ?
C9A C10A H10C 111.3 . . ?
C11A C10A H10D 111.3 . . ?
C9A C10A H10D 111.3 . . ?
H10C C10A H10D 109.2 . . ?
C15A C11A C12A 103.1(9) . . ?
C15A C11A C10A 105.6(11) . . ?
C12A C11A C10A 103.9(9) . . ?
C15A C11A H11B 114.3 . . ?
C12A C11A H11B 114.3 . . ?
C10A C11A H11B 114.3 . . ?
C16A C12A C17A 106.2(10) . . ?
C16A C12A C11A 114.2(11) . . ?
C17A C12A C11A 113.4(11) . . ?
C16A C12A C13A 113.9(10) . . ?
C17A C12A C13A 116.0(10) . . ?
C11A C12A C13A 93.1(7) . . ?
C18A C13A C14A 114.3(10) . . ?
C18A C13A C12A 116.9(9) . . ?
C14A C13A C12A 102.4(8) . . ?
C18A C13A C9A 113.2(9) . . ?
C14A C13A C9A 107.7(9) . . ?
C12A C13A C9A 100.9(7) . . ?
C13A C14A C15A 104.0(9) . . ?
C13A C14A H14C 110.9 . . ?
C15A C14A H14C 110.9 . . ?
C13A C14A H14D 110.9 . . ?
C15A C14A H14D 110.9 . . ?
H14C C14A H14D 109.0 . . ?
C11A C15A C14A 102.1(9) . . ?
C11A C15A H15C 111.3 . . ?
C14A C15A H15C 111.3 . . ?
C11A C15A H15D 111.3 . . ?
C14A C15A H15D 111.3 . . ?
H15C C15A H15D 109.2 . . ?
C12A C16A H16D 109.5 . . ?
C12A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C12A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O2A C9B C13B 113.9(12) . . ?
O2A C9B C10B 108.0(13) . . ?
C13B C9B C10B 102.9(8) . . ?
O2A C9B H9C 110.6 . . ?
C13B C9B H9C 110.6 . . ?
C10B C9B H9C 110.6 . . ?
C11B C10B C9B 102.3(8) . . ?
C11B C10B H10E 111.3 . . ?
C9B C10B H10E 111.3 . . ?
C11B C10B H10F 111.3 . . ?
C9B C10B H10F 111.3 . . ?
H10E C10B H10F 109.2 . . ?
C15B C11B C10B 106.4(12) . . ?
C15B C11B C12B 102.9(10) . . ?
C10B C11B C12B 103.6(9) . . ?
C15B C11B H11C 114.2 . . ?
C10B C11B H11C 114.2 . . ?
C12B C11B H11C 114.2 . . ?
C16B C12B C17B 106.3(11) . . ?
C16B C12B C11B 114.7(12) . . ?
C17B C12B C11B 113.5(12) . . ?
C16B C12B C13B 114.3(12) . . ?
C17B C12B C13B 115.0(12) . . ?
C11B C12B C13B 93.0(7) . . ?
C18B C13B C14B 114.2(11) . . ?
C18B C13B C12B 116.3(11) . . ?
C14B C13B C12B 102.8(9) . . ?
C18B C13B C9B 113.4(11) . . ?
C14B C13B C9B 108.3(11) . . ?
C12B C13B C9B 100.3(8) . . ?
C13B C14B C15B 103.9(9) . . ?
C13B C14B H14E 111.0 . . ?
C15B C14B H14E 111.0 . . ?
C13B C14B H14F 111.0 . . ?
C15B C14B H14F 111.0 . . ?
H14E C14B H14F 109.0 . . ?
C11B C15B C14B 102.3(9) . . ?
C11B C15B H15E 111.3 . . ?
C14B C15B H15E 111.3 . . ?
C11B C15B H15F 111.3 . . ?
C14B C15B H15F 111.3 . . ?
H15E C15B H15F 109.2 . . ?
C12B C16B H16G 109.5 . . ?
C12B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C12B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C12B C17B H17G 109.5 . . ?
C12B C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
C12B C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C13B C18B H18G 109.5 . . ?
C13B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C13B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?

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
N1 P2 O2 C9 54.0(7) . . . . ?
N2 P2 O2 C9 -30.8(6) . . . . ?
O1 P1 N1 C1 -78.3(10) . . . . ?
N2 P1 N1 C1 158.6(9) . . . . ?
O1 P1 N1 P2 127.6(4) . . . . ?
N2 P1 N1 P2 4.5(4) . . . . ?
O2 P2 N1 C1 96.2(8) . . . . ?
N2 P2 N1 C1 -159.6(8) . . . . ?
O2 P2 N1 P1 -108.5(4) . . . . ?
N2 P2 N1 P1 -4.3(4) . . . . ?
O1 P1 N2 C5 67.5(8) . . . . ?
N1 P1 N2 C5 -168.0(7) . . . . ?
O1 P1 N2 P2 -129.0(4) . . . . ?
N1 P1 N2 P2 -4.5(4) . . . . ?
O2 P2 N2 C5 -88.0(7) . . . . ?
N1 P2 N2 C5 168.0(7) . . . . ?
O2 P2 N2 P1 108.4(4) . . . . ?
N1 P2 N2 P1 4.3(4) . . . . ?
P1 N1 C1 C2 175.6(8) . . . . ?
P2 N1 C1 C2 -37.4(12) . . . . ?
P1 N1 C1 C4 -62.3(13) . . . . ?
P2 N1 C1 C4 84.7(11) . . . . ?
P1 N1 C1 C3 55.7(12) . . . . ?
P2 N1 C1 C3 -157.4(8) . . . . ?
P1 N2 C5 C8 59.7(11) . . . . ?
P2 N2 C5 C8 -98.7(9) . . . . ?
P1 N2 C5 C8' -131.3(11) . . . . ?
P2 N2 C5 C8' 70.4(12) . . . . ?
P1 N2 C5 C7 -62.2(10) . . . . ?
P2 N2 C5 C7 139.4(9) . . . . ?
P1 N2 C5 C6 -178.8(8) . . . . ?
P2 N2 C5 C6 22.8(10) . . . . ?
P1 N2 C5 C6' -6.9(13) . . . . ?
P2 N2 C5 C6' -165.3(10) . . . . ?
P1 N2 C5 C7' 109.2(11) . . . . ?
P2 N2 C5 C7' -49.2(12) . . . . ?
P2 O2 C9 C13 160.1(5) . . . . ?
P2 O2 C9 C10 -85.1(7) . . . . ?
O2 C9 C10 C11 -125.1(7) . . . . ?
C13 C9 C10 C11 -6.7(8) . . . . ?
C9 C10 C11 C15 77.4(8) . . . . ?
C9 C10 C11 C12 -30.6(8) . . . . ?
C15 C11 C12 C16 61.9(9) . . . . ?
C10 C11 C12 C16 172.9(8) . . . . ?
C15 C11 C12 C17 -175.4(7) . . . . ?
C10 C11 C12 C17 -64.5(8) . . . . ?
C15 C11 C12 C13 -56.0(6) . . . . ?
C10 C11 C12 C13 54.9(6) . . . . ?
C16 C12 C13 C18 60.3(9) . . . . ?
C17 C12 C13 C18 -63.6(9) . . . . ?
C11 C12 C13 C18 178.2(7) . . . . ?
C16 C12 C13 C14 -65.4(8) . . . . ?
C17 C12 C13 C14 170.7(8) . . . . ?
C11 C12 C13 C14 52.4(6) . . . . ?
C16 C12 C13 C9 -176.2(7) . . . . ?
C17 C12 C13 C9 59.9(9) . . . . ?
C11 C12 C13 C9 -58.3(6) . . . . ?
O2 C9 C13 C18 -70.2(8) . . . . ?
C10 C9 C13 C18 167.2(7) . . . . ?
O2 C9 C13 C14 56.8(7) . . . . ?
C10 C9 C13 C14 -65.8(7) . . . . ?
O2 C9 C13 C12 164.0(6) . . . . ?
C10 C9 C13 C12 41.4(7) . . . . ?
C18 C13 C14 C15 -158.8(7) . . . . ?
C12 C13 C14 C15 -30.9(8) . . . . ?
C9 C13 C14 C15 74.2(7) . . . . ?
C12 C11 C15 C14 38.9(8) . . . . ?
C10 C11 C15 C14 -69.6(8) . . . . ?
C13 C14 C15 C11 -4.5(8) . . . . ?
N1A P2A O2A C9A 51.3(9) . . . . ?
N2A P2A O2A C9A -34.0(10) . . . . ?
N1A P2A O2A C9B 20.7(9) . . . . ?
N2A P2A O2A C9B -64.5(9) . . . . ?
O1A P1A N1A C1A -74.4(9) . . . . ?
N2A P1A N1A C1A 162.2(9) . . . . ?
O1A P1A N1A P2A 128.4(4) . . . . ?
N2A P1A N1A P2A 4.9(4) . . . . ?
O2A P2A N1A C1A 92.8(8) . . . . ?
N2A P2A N1A C1A -162.7(8) . . . . ?
O2A P2A N1A P1A -109.2(4) . . . . ?
N2A P2A N1A P1A -4.7(4) . . . . ?
O1A P1A N2A C5A 77.1(10) . . . . ?
N1A P1A N2A C5A -159.4(9) . . . . ?
O1A P1A N2A P2A -128.4(5) . . . . ?
N1A P1A N2A P2A -4.9(4) . . . . ?
O2A P2A N2A C5A -95.9(8) . . . . ?
N1A P2A N2A C5A 159.4(8) . . . . ?
O2A P2A N2A P1A 109.5(4) . . . . ?
N1A P2A N2A P1A 4.8(4) . . . . ?
P1A N1A C1A C2A 175.6(9) . . . . ?
P2A N1A C1A C2A -33.6(13) . . . . ?
P1A N1A C1A C3A 55.5(13) . . . . ?
P2A N1A C1A C3A -153.7(10) . . . . ?
P1A N1A C1A C4A -65.2(12) . . . . ?
P2A N1A C1A C4A 85.6(11) . . . . ?
P1A N2A C5A C6A -56.7(13) . . . . ?
P2A N2A C5A C6A 156.4(10) . . . . ?
P1A N2A C5A C8A 65.0(14) . . . . ?
P2A N2A C5A C8A -81.8(13) . . . . ?
P1A N2A C5A C7A -174.0(9) . . . . ?
P2A N2A C5A C7A 39.1(13) . . . . ?
P2A O2A C9A C13A 156.3(7) . . . . ?
P2A O2A C9A C10A -88.5(12) . . . . ?
O2A C9A C10A C11A -124.0(11) . . . . ?
C13A C9A C10A C11A -5.8(15) . . . . ?
C9A C10A C11A C15A 77.1(13) . . . . ?
C9A C10A C11A C12A -31.0(15) . . . . ?
C15A C11A C12A C16A -173.6(13) . . . . ?
C10A C11A C12A C16A -63.6(14) . . . . ?
C15A C11A C12A C17A 64.4(14) . . . . ?
C10A C11A C12A C17A 174.4(12) . . . . ?
C15A C11A C12A C13A -55.6(11) . . . . ?
C10A C11A C12A C13A 54.4(10) . . . . ?
C16A C12A C13A C18A -62.1(15) . . . . ?
C17A C12A C13A C18A 61.7(15) . . . . ?
C11A C12A C13A C18A 179.7(11) . . . . ?
C16A C12A C13A C14A 172.2(12) . . . . ?
C17A C12A C13A C14A -64.0(14) . . . . ?
C11A C12A C13A C14A 54.0(9) . . . . ?
C16A C12A C13A C9A 61.1(14) . . . . ?
C17A C12A C13A C9A -175.1(13) . . . . ?
C11A C12A C13A C9A -57.1(9) . . . . ?
O2A C9A C13A C18A -70.4(14) . . . . ?
C10A C9A C13A C18A 166.1(13) . . . . ?
O2A C9A C13A C14A 56.9(12) . . . . ?
C10A C9A C13A C14A -66.6(13) . . . . ?
O2A C9A C13A C12A 163.9(10) . . . . ?
C10A C9A C13A C12A 40.3(13) . . . . ?
C18A C13A C14A C15A -161.3(13) . . . . ?
C12A C13A C14A C15A -33.8(14) . . . . ?
C9A C13A C14A C15A 72.1(14) . . . . ?
C12A C11A C15A C14A 36.6(15) . . . . ?
C10A C11A C15A C14A -72.1(14) . . . . ?
C13A C14A C15A C11A -1.5(16) . . . . ?
P2A O2A C9B C13B 122.9(9) . . . . ?
P2A O2A C9B C10B -123.4(10) . . . . ?
O2A C9B C10B C11B -126.8(13) . . . . ?
C13B C9B C10B C11B -6.0(17) . . . . ?
C9B C10B C11B C15B 76.9(15) . . . . ?
C9B C10B C11B C12B -31.3(16) . . . . ?
C15B C11B C12B C16B -174.1(15) . . . . ?
C10B C11B C12B C16B -63.5(16) . . . . ?
C15B C11B C12B C17B 63.4(17) . . . . ?
C10B C11B C12B C17B 174.1(15) . . . . ?
C15B C11B C12B C13B -55.6(11) . . . . ?
C10B C11B C12B C13B 55.1(11) . . . . ?
C16B C12B C13B C18B -61.8(17) . . . . ?
C17B C12B C13B C18B 61.6(17) . . . . ?
C11B C12B C13B C18B 179.3(12) . . . . ?
C16B C12B C13B C14B 172.6(15) . . . . ?
C17B C12B C13B C14B -64.0(16) . . . . ?
C11B C12B C13B C14B 53.7(11) . . . . ?
C16B C12B C13B C9B 61.0(15) . . . . ?
C17B C12B C13B C9B -175.6(15) . . . . ?
C11B C12B C13B C9B -57.9(10) . . . . ?
O2A C9B C13B C18B -77.7(16) . . . . ?
C10B C9B C13B C18B 165.6(15) . . . . ?
O2A C9B C13B C14B 50.2(14) . . . . ?
C10B C9B C13B C14B -66.4(15) . . . . ?
O2A C9B C13B C12B 157.5(11) . . . . ?
C10B C9B C13B C12B 40.9(14) . . . . ?
C18B C13B C14B C15B -160.2(17) . . . . ?
C12B C13B C14B C15B -33.3(17) . . . . ?
C9B C13B C14B C15B 72.3(17) . . . . ?
C10B C11B C15B C14B -71.4(17) . . . . ?
C12B C11B C15B C14B 37.2(18) . . . . ?
C13B C14B C15B C11B -2(2) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2105711'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Peel'
_cambridge_crystallographer_crsid ajp208
_cambridge_sample_id             AJP527A
_cambridge_data_id               DW_K1_0060
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H52 N2 O2 P2'
_chemical_formula_sum            'C28 H52 N2 O2 P2'
_chemical_formula_weight         510.65
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9457(2)
_cell_length_b                   13.5082(3)
_cell_length_c                   22.3174(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2998.31(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    120458
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.440
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24851
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6596
_reflns_number_gt                4541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.972

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#==============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#==============================================================================
 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma
#------------------------------------------------------------------------------
 Inf - 2.26     195    196     99.5    11.05     246.7   68.15  0.0528  0.0163
2.26 - 1.74     196    196    100.0    12.34      96.5   70.44  0.0372  0.0137
1.74 - 1.51     195    195    100.0    12.43      54.6   56.67  0.0454  0.0150
1.51 - 1.36     202    202    100.0    10.49      42.7   46.51  0.0525  0.0180
1.36 - 1.25     207    207    100.0     9.99      37.6   41.97  0.0630  0.0202
1.25 - 1.17     215    215    100.0     9.44      32.6   38.14  0.0740  0.0230
1.17 - 1.10     232    232    100.0     8.53      25.2   28.31  0.0836  0.0310
1.10 - 1.05     200    200    100.0     7.37      16.0   19.31  0.0997  0.0483
1.05 - 1.00     246    246    100.0     6.22      11.4   12.34  0.1185  0.0783
1.00 - 0.96     246    248     99.2     5.29       9.5    9.42  0.1278  0.1044
0.96 - 0.93     197    199     99.0     4.48       6.4    5.64  0.1785  0.1774
0.93 - 0.90     231    233     99.1     3.87       5.9    4.87  0.1582  0.2149
0.90 - 0.87     260    263     98.9     3.49       5.8    4.20  0.1638  0.2437
0.87 - 0.84     296    297     99.7     3.10       5.1    3.32  0.1671  0.3124
0.84 - 0.82     237    238     99.6     2.93       4.9    2.84  0.1799  0.3632
0.82 - 0.80     238    245     97.1     2.79       3.9    2.19  0.2212  0.4782
0.80 - 0.77     239    272     87.9     1.85       3.2    1.43  0.2761  0.7209
#------------------------------------------------------------------------------
0.87 - 0.77    1101   1143     96.3     2.74       4.4    2.59  0.1933  0.4174
 Inf - 0.77    3832   3884     98.7     6.44      32.3   22.46  0.0576  0.0425
#==============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_abs_structure_details 
;
Flack x determined using 1618 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         6596
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.035

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 0.47983(6) 0.70480(5) 0.73490(3) 0.03916(18) Uani 1 1 d . . . . .
O1 O 0.40223(15) 0.78753(11) 0.69502(7) 0.0390(4) Uani 1 1 d . . . . .
N1 N 0.36219(19) 0.61528(15) 0.75149(9) 0.0377(5) Uani 1 1 d . . . . .
C1 C 0.2777(3) 0.6071(2) 0.80607(12) 0.0456(7) Uani 1 1 d . . . . .
P2 P 0.43051(6) 0.52071(5) 0.71088(3) 0.03955(18) Uani 1 1 d . . . . .
O2 O 0.31622(15) 0.50549(11) 0.65813(7) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.53101(19) 0.61442(14) 0.68505(9) 0.0382(5) Uani 1 1 d . . . . .
C2 C 0.3371(4) 0.5317(3) 0.84855(16) 0.1051(15) Uani 1 1 d . . . . .
H2A H 0.431727 0.547758 0.856053 0.158 Uiso 1 1 calc R U . . .
H2B H 0.330771 0.465585 0.830676 0.158 Uiso 1 1 calc R U . . .
H2C H 0.287407 0.532851 0.886451 0.158 Uiso 1 1 calc R U . . .
C3 C 0.1369(3) 0.5763(2) 0.78628(17) 0.0736(10) Uani 1 1 d . . . . .
H3A H 0.141732 0.513241 0.764703 0.110 Uiso 1 1 calc R U . . .
H3B H 0.099273 0.627233 0.759853 0.110 Uiso 1 1 calc R U . . .
H3C H 0.079144 0.568772 0.821574 0.110 Uiso 1 1 calc R U . . .
C4 C 0.2704(3) 0.7073(2) 0.83633(13) 0.0622(8) Uani 1 1 d . . . . .
H4A H 0.360901 0.728118 0.848289 0.093 Uiso 1 1 calc R U . . .
H4B H 0.212899 0.702810 0.871891 0.093 Uiso 1 1 calc R U . . .
H4C H 0.232632 0.755908 0.808395 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6724(2) 0.6012(2) 0.66428(13) 0.0475(7) Uani 1 1 d . . . . .
C6 C 0.6709(3) 0.5274(2) 0.61254(13) 0.0629(8) Uani 1 1 d . . . . .
H6A H 0.637038 0.463469 0.626805 0.094 Uiso 1 1 calc R U . . .
H6B H 0.762352 0.519108 0.596987 0.094 Uiso 1 1 calc R U . . .
H6C H 0.612296 0.552201 0.580589 0.094 Uiso 1 1 calc R U . . .
C7 C 0.7601(3) 0.5591(2) 0.71498(14) 0.0626(8) Uani 1 1 d . . . . .
H7A H 0.756682 0.603732 0.749585 0.094 Uiso 1 1 calc R U . . .
H7B H 0.853187 0.553102 0.701075 0.094 Uiso 1 1 calc R U . . .
H7C H 0.726258 0.493762 0.726615 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7265(3) 0.7004(2) 0.64395(15) 0.0643(9) Uani 1 1 d . . . . .
H8A H 0.719423 0.748199 0.676825 0.096 Uiso 1 1 calc R U . . .
H8B H 0.674180 0.723961 0.609592 0.096 Uiso 1 1 calc R U . . .
H8C H 0.821020 0.693244 0.632265 0.096 Uiso 1 1 calc R U . . .
C9 C 0.3126(2) 0.76266(17) 0.64638(11) 0.0353(6) Uani 1 1 d . . . . .
H9A H 0.273301 0.695523 0.653461 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3803(3) 0.7653(2) 0.58414(12) 0.0468(7) Uani 1 1 d . . . . .
H10A H 0.473029 0.791545 0.586885 0.056 Uiso 1 1 calc R U . . .
H10B H 0.383183 0.698378 0.566039 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2898(3) 0.83489(19) 0.54756(12) 0.0426(6) Uani 1 1 d . . . . .
H11A H 0.294569 0.824847 0.503221 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1497(2) 0.81577(18) 0.57523(12) 0.0393(6) Uani 1 1 d . . . . .
C13 C 0.1985(2) 0.83886(17) 0.63993(12) 0.0376(6) Uani 1 1 d . . . . .
C14 C 0.2643(3) 0.94138(18) 0.63241(13) 0.0485(7) Uani 1 1 d . . . . .
H14A H 0.197070 0.994825 0.637305 0.058 Uiso 1 1 calc R U . . .
H14B H 0.337110 0.951042 0.662089 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3209(3) 0.9403(2) 0.56820(13) 0.0558(8) Uani 1 1 d . . . . .
H15A H 0.275248 0.989863 0.542603 0.067 Uiso 1 1 calc R U . . .
H15B H 0.418877 0.953362 0.567972 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1003(3) 0.71058(19) 0.56476(13) 0.0496(7) Uani 1 1 d . . . . .
H16A H 0.021010 0.698111 0.589704 0.074 Uiso 1 1 calc R U . . .
H16B H 0.171572 0.663645 0.575396 0.074 Uiso 1 1 calc R U . . .
H16C H 0.076549 0.702229 0.522449 0.074 Uiso 1 1 calc R U . . .
C17 C 0.0392(3) 0.8861(2) 0.55318(13) 0.0548(8) Uani 1 1 d . . . . .
H17A H -0.044091 0.873035 0.575255 0.082 Uiso 1 1 calc R U . . .
H17B H 0.023937 0.875397 0.510287 0.082 Uiso 1 1 calc R U . . .
H17C H 0.067214 0.954750 0.559917 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0941(3) 0.8340(2) 0.68943(13) 0.0500(7) Uani 1 1 d . . . . .
H18A H 0.136229 0.850890 0.727783 0.075 Uiso 1 1 calc R U . . .
H18B H 0.057035 0.766868 0.691589 0.075 Uiso 1 1 calc R U . . .
H18C H 0.021630 0.881073 0.680879 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3208(3) 0.41325(17) 0.62539(12) 0.0415(6) Uani 1 1 d . . . . .
H19A H 0.394912 0.371107 0.641707 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3442(3) 0.4304(2) 0.55759(13) 0.0601(9) Uani 1 1 d . . . . .
H20A H 0.338291 0.501553 0.547347 0.072 Uiso 1 1 calc R U . . .
H20B H 0.432920 0.404637 0.544867 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2296(4) 0.3717(2) 0.52881(14) 0.0664(9) Uani 1 1 d . . . . .
H21A H 0.246891 0.350948 0.486502 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2074(3) 0.28497(18) 0.57292(12) 0.0473(7) Uani 1 1 d . . . . .
C23 C 0.1883(2) 0.35521(17) 0.62769(12) 0.0399(6) Uani 1 1 d . . . . .
C24 C 0.0772(3) 0.4252(2) 0.60531(15) 0.0605(9) Uani 1 1 d . . . . .
H24A H 0.084560 0.490965 0.624559 0.073 Uiso 1 1 calc R U . . .
H24B H -0.013013 0.397426 0.613660 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1026(4) 0.4324(2) 0.53733(16) 0.0813(12) Uani 1 1 d . . . . .
H25A H 0.026628 0.404134 0.514322 0.098 Uiso 1 1 calc R U . . .
H25B H 0.116507 0.502002 0.524821 0.098 Uiso 1 1 calc R U . . .
C26 C 0.3285(3) 0.2150(2) 0.57767(16) 0.0653(9) Uani 1 1 d . . . . .
H26A H 0.318689 0.173141 0.613269 0.098 Uiso 1 1 calc R U . . .
H26B H 0.411267 0.253977 0.580929 0.098 Uiso 1 1 calc R U . . .
H26C H 0.332836 0.173169 0.541839 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0852(3) 0.2204(2) 0.55909(16) 0.0678(9) Uani 1 1 d . . . . .
H27A H 0.077051 0.168595 0.589600 0.102 Uiso 1 1 calc R U . . .
H27B H 0.096258 0.189831 0.519575 0.102 Uiso 1 1 calc R U . . .
H27C H 0.003925 0.261420 0.559214 0.102 Uiso 1 1 calc R U . . .
C28 C 0.1626(3) 0.3079(2) 0.68770(14) 0.0602(8) Uani 1 1 d . . . . .
H28A H 0.152823 0.359548 0.718237 0.090 Uiso 1 1 calc R U . . .
H28B H 0.238298 0.264814 0.698160 0.090 Uiso 1 1 calc R U . . .
H28C H 0.079897 0.268587 0.685763 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.6239(17) . ?
P1 N1 1.723(2) . ?
P1 N2 1.728(2) . ?
P1 P2 2.5907(9) . ?
O1 C9 1.444(3) . ?
N1 C1 1.484(3) . ?
N1 P2 1.707(2) . ?
C1 C2 1.511(4) . ?
C1 C4 1.515(4) . ?
C1 C3 1.526(4) . ?
P2 O2 1.6492(17) . ?
P2 N2 1.713(2) . ?
O2 C19 1.445(3) . ?
N2 C5 1.492(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.514(4) . ?
C5 C6 1.526(4) . ?
C5 C7 1.537(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.539(3) . ?
C9 C10 1.544(4) . ?
C9 H9A 1.0000 . ?
C10 C11 1.537(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.529(4) . ?
C11 C12 1.546(4) . ?
C11 H11A 1.0000 . ?
C12 C16 1.522(3) . ?
C12 C17 1.534(3) . ?
C12 C13 1.555(4) . ?
C13 C18 1.517(4) . ?
C13 C14 1.541(3) . ?
C14 C15 1.540(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.534(3) . ?
C19 C20 1.548(4) . ?
C19 H19A 1.0000 . ?
C20 C21 1.530(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.518(5) . ?
C21 C22 1.546(4) . ?
C21 H21A 1.0000 . ?
C22 C27 1.527(4) . ?
C22 C26 1.534(4) . ?
C22 C23 1.559(4) . ?
C23 C28 1.506(4) . ?
C23 C24 1.537(4) . ?
C24 C25 1.541(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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 N1 106.15(9) . . ?
O1 P1 N2 105.86(10) . . ?
N1 P1 N2 80.94(9) . . ?
C9 O1 P1 123.04(14) . . ?
C1 N1 P2 127.24(17) . . ?
C1 N1 P1 127.84(17) . . ?
P2 N1 P1 98.10(10) . . ?
N1 C1 C2 110.1(2) . . ?
N1 C1 C4 109.0(2) . . ?
C2 C1 C4 110.0(3) . . ?
N1 C1 C3 107.6(2) . . ?
C2 C1 C3 110.9(3) . . ?
C4 C1 C3 109.1(2) . . ?
O2 P2 N1 101.41(9) . . ?
O2 P2 N2 104.73(9) . . ?
N1 P2 N2 81.83(9) . . ?
C19 O2 P2 116.53(15) . . ?
C5 N2 P2 124.49(17) . . ?
C5 N2 P1 124.22(17) . . ?
P2 N2 P1 97.68(10) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.8(2) . . ?
N2 C5 C6 107.7(2) . . ?
C8 C5 C6 110.8(2) . . ?
N2 C5 C7 110.5(2) . . ?
C8 C5 C7 110.3(2) . . ?
C6 C5 C7 108.8(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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 111.70(18) . . ?
O1 C9 C10 113.67(19) . . ?
C13 C9 C10 102.86(19) . . ?
O1 C9 H9A 109.5 . . ?
C13 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C11 C10 C9 103.66(19) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C15 C11 C10 107.0(2) . . ?
C15 C11 C12 102.6(2) . . ?
C10 C11 C12 102.3(2) . . ?
C15 C11 H11A 114.5 . . ?
C10 C11 H11A 114.5 . . ?
C12 C11 H11A 114.5 . . ?
C16 C12 C17 107.3(2) . . ?
C16 C12 C11 112.7(2) . . ?
C17 C12 C11 114.5(2) . . ?
C16 C12 C13 115.5(2) . . ?
C17 C12 C13 113.4(2) . . ?
C11 C12 C13 93.24(19) . . ?
C18 C13 C9 114.0(2) . . ?
C18 C13 C14 114.1(2) . . ?
C9 C13 C14 107.34(19) . . ?
C18 C13 C12 117.0(2) . . ?
C9 C13 C12 100.51(18) . . ?
C14 C13 C12 102.2(2) . . ?
C15 C14 C13 104.4(2) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.4(2) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C23 113.4(2) . . ?
O2 C19 C20 111.72(19) . . ?
C23 C19 C20 103.8(2) . . ?
O2 C19 H19A 109.3 . . ?
C23 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C21 C20 C19 102.8(2) . . ?
C21 C20 H20A 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C25 C21 C20 106.7(2) . . ?
C25 C21 C22 102.2(3) . . ?
C20 C21 C22 103.4(2) . . ?
C25 C21 H21A 114.4 . . ?
C20 C21 H21A 114.4 . . ?
C22 C21 H21A 114.4 . . ?
C27 C22 C26 106.7(2) . . ?
C27 C22 C21 114.7(2) . . ?
C26 C22 C21 113.5(2) . . ?
C27 C22 C23 114.1(2) . . ?
C26 C22 C23 114.6(2) . . ?
C21 C22 C23 93.17(19) . . ?
C28 C23 C19 113.1(2) . . ?
C28 C23 C24 115.3(2) . . ?
C19 C23 C24 107.0(2) . . ?
C28 C23 C22 117.4(2) . . ?
C19 C23 C22 100.4(2) . . ?
C24 C23 C22 101.9(2) . . ?
C23 C24 C25 104.0(3) . . ?
C23 C24 H24A 111.0 . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C21 C25 C24 103.0(2) . . ?
C21 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C21 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7R
_database_code_depnum_ccdc_archive 'CCDC 2105710'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 4.0 (Andrew D. Bond, February 2021)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP560A
_cambridge_data_id               dw_k3_0098
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT242_7R                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C1A Check 
RESPONSE: atoms C1(A) and C5(A) are quaternary C atoms in a t-butyl group.
The three attached methyl groups show typical elongated ellipsoids consistent
with rotational displacement. Hence, U(eq) for the quaternary atom is small
compared to its neighbours.
;
_vrf_PLAT910_7R                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H47 N3 O P2'
_chemical_formula_sum            'C27 H47 N3 O P2'
_chemical_formula_weight         491.61
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.53450(10)
_cell_length_b                   11.99090(10)
_cell_length_c                   13.3121(2)
_cell_angle_alpha                104.3794(5)
_cell_angle_beta                 90.1360(5)
_cell_angle_gamma                94.2154(7)
_cell_volume                     1469.94(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    33110
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36151
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.962
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10609
_reflns_number_gt                9863
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.13      82     97     84.5     6.46    199.04   65.21  0.0450  0.0168
 3.13 - 2.21     189    190     99.5     9.36    176.59   74.28  0.0322  0.0128
 2.21 - 1.76     280    280    100.0     9.30    107.66   73.79  0.0362  0.0122
 1.76 - 1.55     261    261    100.0     9.28     86.42   69.71  0.0362  0.0124
 1.55 - 1.41     275    275    100.0     9.24     60.27   64.05  0.0390  0.0132
 1.41 - 1.31     274    274    100.0     9.16     48.57   58.22  0.0393  0.0139
 1.31 - 1.23     277    277    100.0     9.22     55.95   59.67  0.0369  0.0142
 1.23 - 1.17     266    266    100.0     9.03     44.61   55.70  0.0392  0.0153
 1.17 - 1.12     275    275    100.0     8.99     37.99   51.83  0.0433  0.0161
 1.12 - 1.08     252    252    100.0     7.76     29.96   41.83  0.0472  0.0189
 1.08 - 1.04     285    285    100.0     7.32     21.56   38.04  0.0562  0.0213
 1.04 - 1.01     262    262    100.0     6.53     17.43   32.54  0.0613  0.0246
 1.01 - 0.98     283    283    100.0     6.27     13.86   28.60  0.0700  0.0279
 0.98 - 0.95     309    309    100.0     5.42     12.96   24.41  0.0751  0.0319
 0.95 - 0.93     245    245    100.0     4.84     11.18   20.94  0.0852  0.0377
 0.93 - 0.91     246    246    100.0     4.22      9.44   16.96  0.0867  0.0473
 0.91 - 0.89     292    292    100.0     3.98      8.44   15.47  0.0934  0.0532
 0.89 - 0.87     297    297    100.0     3.76      9.89   15.30  0.0861  0.0524
 0.87 - 0.85     346    346    100.0     3.71      8.51   13.63  0.0897  0.0594
 0.85 - 0.84     186    186    100.0     3.66      9.79   14.03  0.0821  0.0559
 0.84 - 0.83     198    205     96.6     3.07      6.97   10.80  0.1100  0.0770
#-------------------------------------------------------------------------------
 0.93 - 0.83    1565   1572     99.6     3.76      8.86   14.50  0.0897  0.0561
  Inf - 0.83    5380   5403     99.6     6.70     39.57   39.18  0.0414  0.0180
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+0.5394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 4458 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         10609
_refine_ls_number_parameters     623
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.040

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
P1A P 0.01613(8) 0.12766(7) 0.59226(7) 0.0298(2) Uani 1 1 d . . . . .
P2A P 0.03347(9) 0.29740(7) 0.75845(6) 0.0310(2) Uani 1 1 d . . . . .
O1A O 0.1212(3) 0.4124(2) 0.73775(19) 0.0370(6) Uani 1 1 d . . . . .
N1A N -0.0652(3) 0.2509(3) 0.6477(2) 0.0322(7) Uani 1 1 d . . . . .
N2A N 0.1290(3) 0.1848(3) 0.6976(3) 0.0343(7) Uani 1 1 d . . . . .
N3A N 0.0990(4) 0.1538(3) 0.4899(3) 0.0412(8) Uani 1 1 d . . . . .
H3NA H 0.091(4) 0.099(3) 0.435(3) 0.028(10) Uiso 1 1 d . . . . .
C1A C -0.1958(4) 0.2919(4) 0.6161(3) 0.0381(9) Uani 1 1 d . . . . .
C2A C -0.1561(7) 0.3786(7) 0.5532(6) 0.098(2) Uani 1 1 d . . . . .
H2A H -0.103526 0.341463 0.492390 0.147 Uiso 1 1 calc R U . . .
H2B H -0.097586 0.443750 0.596068 0.147 Uiso 1 1 calc R U . . .
H2C H -0.241669 0.406733 0.530364 0.147 Uiso 1 1 calc R U . . .
C3A C -0.2865(7) 0.1910(6) 0.5521(8) 0.123(3) Uani 1 1 d . . . . .
H3A H -0.242582 0.161893 0.485157 0.185 Uiso 1 1 calc R U . . .
H3B H -0.379561 0.215877 0.540602 0.185 Uiso 1 1 calc R U . . .
H3C H -0.296364 0.129654 0.588952 0.185 Uiso 1 1 calc R U . . .
C4A C -0.2701(7) 0.3527(8) 0.7104(5) 0.106(3) Uani 1 1 d . . . . .
H4A H -0.207856 0.416910 0.750906 0.159 Uiso 1 1 calc R U . . .
H4B H -0.295620 0.298453 0.752749 0.159 Uiso 1 1 calc R U . . .
H4C H -0.355370 0.382623 0.689340 0.159 Uiso 1 1 calc R U . . .
C5A C 0.2109(5) 0.1147(4) 0.7510(4) 0.0453(10) Uani 1 1 d . . . . .
C6A C 0.1124(6) 0.0408(4) 0.8032(4) 0.0599(13) Uani 1 1 d . . . . .
H6A H 0.047134 -0.008878 0.751200 0.090 Uiso 1 1 calc R U . . .
H6B H 0.058974 0.091173 0.856500 0.090 Uiso 1 1 calc R U . . .
H6C H 0.167788 -0.007117 0.835478 0.090 Uiso 1 1 calc R U . . .
C7A C 0.3095(7) 0.1946(5) 0.8296(6) 0.084(2) Uani 1 1 d . . . . .
H7A H 0.367652 0.244570 0.795466 0.125 Uiso 1 1 calc R U . . .
H7B H 0.370133 0.149156 0.860703 0.125 Uiso 1 1 calc R U . . .
H7C H 0.254883 0.242302 0.883925 0.125 Uiso 1 1 calc R U . . .
C8A C 0.2941(6) 0.0358(5) 0.6681(5) 0.0766(17) Uani 1 1 d . . . . .
H8A H 0.354271 0.082839 0.632320 0.115 Uiso 1 1 calc R U . . .
H8B H 0.228669 -0.016333 0.617824 0.115 Uiso 1 1 calc R U . . .
H8C H 0.352634 -0.009585 0.700872 0.115 Uiso 1 1 calc R U . . .
C9A C 0.1618(4) 0.5084(3) 0.8242(3) 0.0332(8) Uani 1 1 d . . . . .
H9A H 0.180124 0.478514 0.886380 0.040 Uiso 1 1 calc R U . . .
C10A C 0.0543(4) 0.6007(3) 0.8524(3) 0.0420(9) Uani 1 1 d . . . . .
H10A H -0.027425 0.582106 0.803490 0.050 Uiso 1 1 calc R U . . .
H10B H 0.020684 0.608435 0.923912 0.050 Uiso 1 1 calc R U . . .
C11A C 0.1403(4) 0.7106(3) 0.8425(3) 0.0450(9) Uani 1 1 d . . . . .
H11A H 0.100964 0.784030 0.880552 0.054 Uiso 1 1 calc R U . . .
C12A C 0.2870(4) 0.6934(3) 0.8808(3) 0.0391(9) Uani 1 1 d . . . . .
C13A C 0.2955(4) 0.5749(3) 0.8005(3) 0.0370(8) Uani 1 1 d . . . . .
C14A C 0.2662(5) 0.6074(4) 0.6975(3) 0.0485(10) Uani 1 1 d . . . . .
H14A H 0.353668 0.638139 0.670762 0.058 Uiso 1 1 calc R U . . .
H14B H 0.225510 0.539452 0.644376 0.058 Uiso 1 1 calc R U . . .
C15A C 0.1607(5) 0.7002(4) 0.7259(4) 0.0547(11) Uani 1 1 d . . . . .
H15A H 0.071111 0.675384 0.686202 0.066 Uiso 1 1 calc R U . . .
H15B H 0.199485 0.774184 0.713132 0.066 Uiso 1 1 calc R U . . .
C16A C 0.4005(6) 0.7864(4) 0.8698(5) 0.0601(13) Uani 1 1 d . . . . .
H16A H 0.385156 0.859016 0.920367 0.090 Uiso 1 1 calc R U . . .
H16B H 0.395732 0.797870 0.799533 0.090 Uiso 1 1 calc R U . . .
H16C H 0.493383 0.761964 0.882462 0.090 Uiso 1 1 calc R U . . .
C17A C 0.2928(6) 0.6867(4) 0.9939(3) 0.0575(11) Uani 1 1 d . . . . .
H17A H 0.273573 0.761647 1.039233 0.086 Uiso 1 1 calc R U . . .
H17B H 0.386480 0.666922 1.010560 0.086 Uiso 1 1 calc R U . . .
H17C H 0.222022 0.627366 1.004330 0.086 Uiso 1 1 calc R U . . .
C18A C 0.4273(5) 0.5137(4) 0.8012(4) 0.0582(12) Uani 1 1 d . . . . .
H18A H 0.416143 0.437796 0.751708 0.087 Uiso 1 1 calc R U . . .
H18B H 0.444729 0.503794 0.870909 0.087 Uiso 1 1 calc R U . . .
H18C H 0.506981 0.559469 0.781314 0.087 Uiso 1 1 calc R U . . .
C19A C 0.1809(4) 0.2607(3) 0.4859(3) 0.0426(9) Uani 1 1 d . . . . .
H19A H 0.199665 0.308426 0.557440 0.051 Uiso 1 1 calc R U . . .
H19B H 0.124916 0.305005 0.448822 0.051 Uiso 1 1 calc R U . . .
C20A C 0.3214(4) 0.2379(3) 0.4310(3) 0.0344(8) Uani 1 1 d . . . . .
H20A H 0.372546 0.186886 0.465161 0.041 Uiso 1 1 calc R U . . .
C21A C 0.4093(5) 0.3518(4) 0.4459(3) 0.0468(10) Uani 1 1 d . . . . .
H21A H 0.497659 0.338766 0.408880 0.070 Uiso 1 1 calc R U . . .
H21B H 0.429862 0.384459 0.520022 0.070 Uiso 1 1 calc R U . . .
H21C H 0.357189 0.405655 0.418558 0.070 Uiso 1 1 calc R U . . .
C22A C 0.2985(4) 0.1767(3) 0.3178(3) 0.0329(8) Uani 1 1 d . . . . .
C23A C 0.3456(5) 0.0696(4) 0.2775(4) 0.0481(10) Uani 1 1 d . . . . .
H23A H 0.392546 0.033373 0.322383 0.058 Uiso 1 1 calc R U . . .
C24A C 0.3274(7) 0.0129(5) 0.1745(5) 0.0666(15) Uani 1 1 d . . . . .
H24A H 0.362329 -0.060838 0.149091 0.080 Uiso 1 1 calc R U . . .
C25A C 0.2591(6) 0.0630(5) 0.1089(4) 0.0663(16) Uani 1 1 d . . . . .
H25A H 0.245152 0.023450 0.037894 0.080 Uiso 1 1 calc R U . . .
C26A C 0.2107(5) 0.1696(5) 0.1448(4) 0.0628(14) Uani 1 1 d . . . . .
H26A H 0.163646 0.204381 0.098788 0.075 Uiso 1 1 calc R U . . .
C27A C 0.2303(5) 0.2276(4) 0.2493(3) 0.0472(10) Uani 1 1 d . . . . .
H27A H 0.197163 0.302142 0.274023 0.057 Uiso 1 1 calc R U . . .
P1B P 0.97978(10) 0.85661(8) 0.35599(7) 0.0360(2) Uani 1 1 d . . . . .
P2B P 0.95178(10) 0.69034(8) 0.18790(7) 0.0342(2) Uani 1 1 d . . . . .
O1B O 0.8193(3) 0.5956(2) 0.1923(2) 0.0420(7) Uani 1 1 d . . . . .
N1B N 0.8774(4) 0.8157(3) 0.2431(3) 0.0378(8) Uani 1 1 d . . . . .
N2B N 1.0331(4) 0.7192(3) 0.3070(3) 0.0403(8) Uani 1 1 d . . . . .
N3B N 0.8683(4) 0.8498(4) 0.4492(3) 0.0536(11) Uani 1 1 d . . . . .
H3NB H 0.872(6) 0.903(5) 0.500(5) 0.063(16) Uiso 1 1 d . . . . .
C1B C 0.8065(5) 0.8903(4) 0.1904(3) 0.0426(9) Uani 1 1 d . . . . .
C2B C 0.9103(7) 0.9467(6) 0.1290(6) 0.085(2) Uani 1 1 d . . . . .
H2D H 0.955013 0.886986 0.078011 0.128 Uiso 1 1 calc R U . . .
H2E H 0.982346 0.994969 0.176195 0.128 Uiso 1 1 calc R U . . .
H2F H 0.860802 0.994792 0.093028 0.128 Uiso 1 1 calc R U . . .
C3B C 0.6901(7) 0.8178(6) 0.1177(6) 0.088(2) Uani 1 1 d . . . . .
H3D H 0.731354 0.755576 0.067118 0.132 Uiso 1 1 calc R U . . .
H3E H 0.643771 0.867097 0.081207 0.132 Uiso 1 1 calc R U . . .
H3F H 0.620780 0.784531 0.158470 0.132 Uiso 1 1 calc R U . . .
C4B C 0.7327(9) 0.9796(6) 0.2709(6) 0.105(3) Uani 1 1 d . . . . .
H4D H 0.802996 1.030005 0.318185 0.158 Uiso 1 1 calc R U . . .
H4E H 0.668407 0.940070 0.310451 0.158 Uiso 1 1 calc R U . . .
H4F H 0.679235 1.026130 0.235687 0.158 Uiso 1 1 calc R U . . .
C5B C 1.1644(5) 0.6757(4) 0.3352(4) 0.0484(10) Uani 1 1 d . . . . .
C6B C 1.2934(5) 0.7490(5) 0.3108(6) 0.0816(18) Uani 1 1 d . . . . .
H6D H 1.295569 0.826975 0.356658 0.122 Uiso 1 1 calc R U . . .
H6E H 1.287325 0.753368 0.238443 0.122 Uiso 1 1 calc R U . . .
H6F H 1.379403 0.713248 0.321951 0.122 Uiso 1 1 calc R U . . .
C7B C 1.1779(6) 0.5524(5) 0.2665(6) 0.0856(19) Uani 1 1 d . . . . .
H7D H 1.091866 0.503936 0.270606 0.128 Uiso 1 1 calc R U . . .
H7E H 1.258483 0.519360 0.290944 0.128 Uiso 1 1 calc R U . . .
H7F H 1.192075 0.555875 0.194391 0.128 Uiso 1 1 calc R U . . .
C8B C 1.1635(7) 0.6782(8) 0.4477(5) 0.102(3) Uani 1 1 d . . . . .
H8D H 1.154925 0.757506 0.488541 0.154 Uiso 1 1 calc R U . . .
H8E H 1.251325 0.650640 0.467156 0.154 Uiso 1 1 calc R U . . .
H8F H 1.083612 0.628243 0.461384 0.154 Uiso 1 1 calc R U . . .
C9B C 0.8172(5) 0.4840(3) 0.1199(3) 0.0379(9) Uani 1 1 d . . . . .
H9B H 0.915667 0.461033 0.107835 0.045 Uiso 1 1 calc R U . . .
C10B C 0.7434(5) 0.4757(3) 0.0150(3) 0.0478(10) Uani 1 1 d . . . . .
H10C H 0.702290 0.548934 0.014231 0.057 Uiso 1 1 calc R U . . .
H10D H 0.809759 0.456802 -0.042801 0.057 Uiso 1 1 calc R U . . .
C11B C 0.6282(4) 0.3774(3) 0.0075(3) 0.0433(9) Uani 1 1 d . . . . .
H11B H 0.593713 0.339733 -0.064835 0.052 Uiso 1 1 calc R U . . .
C12B C 0.6979(4) 0.2960(3) 0.0623(3) 0.0375(9) Uani 1 1 d . . . . .
C13B C 0.7305(4) 0.3926(3) 0.1641(3) 0.0372(9) Uani 1 1 d . . . . .
C14B C 0.5838(5) 0.4386(4) 0.1898(3) 0.0474(10) Uani 1 1 d . . . . .
H14C H 0.592478 0.520786 0.228717 0.057 Uiso 1 1 calc R U . . .
H14D H 0.529529 0.393044 0.231284 0.057 Uiso 1 1 calc R U . . .
C15B C 0.5129(5) 0.4236(4) 0.0818(4) 0.0544(11) Uani 1 1 d . . . . .
H15C H 0.428985 0.368031 0.072153 0.065 Uiso 1 1 calc R U . . .
H15D H 0.485025 0.498326 0.072305 0.065 Uiso 1 1 calc R U . . .
C16B C 0.5995(5) 0.1955(4) 0.0773(4) 0.0507(11) Uani 1 1 d . . . . .
H16D H 0.560502 0.151056 0.009845 0.076 Uiso 1 1 calc R U . . .
H16E H 0.522696 0.225496 0.122511 0.076 Uiso 1 1 calc R U . . .
H16F H 0.651972 0.145505 0.109198 0.076 Uiso 1 1 calc R U . . .
C17B C 0.8287(5) 0.2446(4) 0.0078(4) 0.0537(11) Uani 1 1 d . . . . .
H17D H 0.800607 0.191433 -0.058975 0.081 Uiso 1 1 calc R U . . .
H17E H 0.874860 0.202602 0.051390 0.081 Uiso 1 1 calc R U . . .
H17F H 0.894122 0.306884 -0.003829 0.081 Uiso 1 1 calc R U . . .
C18B C 0.8020(6) 0.3610(5) 0.2535(4) 0.0588(12) Uani 1 1 d . . . . .
H18D H 0.891703 0.329202 0.230802 0.088 Uiso 1 1 calc R U . . .
H18E H 0.741403 0.303288 0.276950 0.088 Uiso 1 1 calc R U . . .
H18F H 0.819310 0.430165 0.310746 0.088 Uiso 1 1 calc R U . . .
C19B C 0.7417(5) 0.7719(4) 0.4415(3) 0.0569(12) Uani 1 1 d . . . . .
H19C H 0.741091 0.713301 0.374347 0.068 Uiso 1 1 calc R U . . .
H19D H 0.658377 0.816560 0.441709 0.068 Uiso 1 1 calc R U . . .
C20B C 0.7287(5) 0.7107(3) 0.5277(3) 0.0449(9) Uani 1 1 d . . . . .
H20B H 0.811406 0.663190 0.523718 0.054 Uiso 1 1 calc R U . . .
C21B C 0.5961(6) 0.6271(4) 0.5100(4) 0.0615(14) Uani 1 1 d . . . . .
H21D H 0.597430 0.575067 0.440443 0.092 Uiso 1 1 calc R U . . .
H21E H 0.512512 0.671117 0.516093 0.092 Uiso 1 1 calc R U . . .
H21F H 0.593565 0.581820 0.561976 0.092 Uiso 1 1 calc R U . . .
C22B C 0.7297(4) 0.7903(3) 0.6370(3) 0.0370(9) Uani 1 1 d . . . . .
C23B C 0.7812(5) 0.7519(4) 0.7179(4) 0.0515(11) Uani 1 1 d . . . . .
H23B H 0.815848 0.677441 0.704185 0.062 Uiso 1 1 calc R U . . .
C24B C 0.7839(5) 0.8187(5) 0.8183(4) 0.0576(12) Uani 1 1 d . . . . .
H24B H 0.820837 0.790232 0.872575 0.069 Uiso 1 1 calc R U . . .
C25B C 0.7338(5) 0.9257(5) 0.8403(4) 0.0569(13) Uani 1 1 d . . . . .
H25B H 0.735965 0.971878 0.909614 0.068 Uiso 1 1 calc R U . . .
C26B C 0.6805(6) 0.9654(4) 0.7615(4) 0.0599(13) Uani 1 1 d . . . . .
H26B H 0.644690 1.039500 0.776294 0.072 Uiso 1 1 calc R U . . .
C27B C 0.6783(5) 0.8980(4) 0.6594(4) 0.0511(11) Uani 1 1 d . . . . .
H27B H 0.641216 0.926594 0.605204 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.662(4) . ?
P1A N1A 1.720(3) . ?
P1A N2A 1.732(3) . ?
P2A O1A 1.642(3) . ?
P2A N1A 1.696(3) . ?
P2A N2A 1.717(3) . ?
O1A C9A 1.441(4) . ?
N1A C1A 1.471(5) . ?
N2A C5A 1.488(5) . ?
N3A C19A 1.464(5) . ?
N3A H3NA 0.85(4) . ?
C1A C4A 1.495(7) . ?
C1A C3A 1.506(7) . ?
C1A C2A 1.517(7) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C5A C7A 1.504(7) . ?
C5A C6A 1.529(6) . ?
C5A C8A 1.529(7) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A C13A 1.529(5) . ?
C9A C10A 1.542(5) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.535(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.533(6) . ?
C11A C15A 1.540(6) . ?
C11A H11A 1.0000 . ?
C12A C17A 1.528(6) . ?
C12A C16A 1.531(6) . ?
C12A C13A 1.559(5) . ?
C13A C18A 1.502(6) . ?
C13A C14A 1.545(6) . ?
C14A C15A 1.533(6) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.537(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C22A 1.512(5) . ?
C20A C21A 1.518(5) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.372(6) . ?
C22A C27A 1.399(6) . ?
C23A C24A 1.375(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.366(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.363(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.398(7) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
P1B N3B 1.650(4) . ?
P1B N2B 1.729(3) . ?
P1B N1B 1.735(3) . ?
P2B O1B 1.647(3) . ?
P2B N1B 1.707(3) . ?
P2B N2B 1.708(3) . ?
O1B C9B 1.441(5) . ?
N1B C1B 1.465(5) . ?
N2B C5B 1.473(6) . ?
N3B C19B 1.459(6) . ?
N3B H3NB 0.80(6) . ?
C1B C2B 1.512(7) . ?
C1B C4B 1.529(7) . ?
C1B C3B 1.536(7) . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B C8B 1.490(7) . ?
C5B C6B 1.541(7) . ?
C5B C7B 1.548(7) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B C10B 1.540(6) . ?
C9B C13B 1.554(5) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.535(5) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C15B 1.522(6) . ?
C11B C12B 1.540(6) . ?
C11B H11B 1.0000 . ?
C12B C16B 1.525(6) . ?
C12B C17B 1.535(6) . ?
C12B C13B 1.562(6) . ?
C13B C18B 1.511(6) . ?
C13B C14B 1.549(6) . ?
C14B C15B 1.551(6) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.508(6) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C22B 1.529(6) . ?
C20B C21B 1.534(6) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.375(6) . ?
C22B C27B 1.378(6) . ?
C23B C24B 1.376(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.364(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.367(8) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.398(7) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?

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 N1A 105.94(17) . . ?
N3A P1A N2A 105.87(18) . . ?
N1A P1A N2A 80.40(15) . . ?
O1A P2A N1A 101.40(15) . . ?
O1A P2A N2A 104.33(15) . . ?
N1A P2A N2A 81.52(15) . . ?
C9A O1A P2A 119.6(2) . . ?
C1A N1A P2A 130.4(3) . . ?
C1A N1A P1A 129.6(3) . . ?
P2A N1A P1A 99.28(16) . . ?
C5A N2A P2A 125.2(3) . . ?
C5A N2A P1A 124.4(3) . . ?
P2A N2A P1A 97.99(16) . . ?
C19A N3A P1A 126.3(3) . . ?
C19A N3A H3NA 119(3) . . ?
P1A N3A H3NA 115(3) . . ?
N1A C1A C4A 109.4(4) . . ?
N1A C1A C3A 109.4(4) . . ?
C4A C1A C3A 111.4(6) . . ?
N1A C1A C2A 107.8(4) . . ?
C4A C1A C2A 108.1(5) . . ?
C3A C1A C2A 110.6(6) . . ?
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 108.8(4) . . ?
N2A C5A C6A 110.6(4) . . ?
C7A C5A C6A 110.7(5) . . ?
N2A C5A C8A 107.1(4) . . ?
C7A C5A C8A 110.3(5) . . ?
C6A C5A C8A 109.3(4) . . ?
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 110.6(3) . . ?
O1A C9A C10A 115.1(3) . . ?
C13A C9A C10A 104.2(3) . . ?
O1A C9A H9A 108.9 . . ?
C13A C9A H9A 108.9 . . ?
C10A C9A H9A 108.9 . . ?
C11A C10A C9A 102.5(3) . . ?
C11A C10A H10A 111.3 . . ?
C9A C10A H10A 111.3 . . ?
C11A C10A H10B 111.3 . . ?
C9A C10A H10B 111.3 . . ?
H10A C10A H10B 109.2 . . ?
C12A C11A C10A 102.5(3) . . ?
C12A C11A C15A 103.1(3) . . ?
C10A C11A C15A 107.1(3) . . ?
C12A C11A H11A 114.3 . . ?
C10A C11A H11A 114.3 . . ?
C15A C11A H11A 114.3 . . ?
C17A C12A C16A 106.7(4) . . ?
C17A C12A C11A 114.0(4) . . ?
C16A C12A C11A 114.2(4) . . ?
C17A C12A C13A 114.2(3) . . ?
C16A C12A C13A 114.4(4) . . ?
C11A C12A C13A 93.3(3) . . ?
C18A C13A C9A 114.5(4) . . ?
C18A C13A C14A 114.1(4) . . ?
C9A C13A C14A 106.5(3) . . ?
C18A C13A C12A 117.5(4) . . ?
C9A C13A C12A 101.1(3) . . ?
C14A C13A C12A 101.4(3) . . ?
C15A C14A C13A 104.4(3) . . ?
C15A C14A H14A 110.9 . . ?
C13A C14A H14A 110.9 . . ?
C15A C14A H14B 110.9 . . ?
C13A C14A H14B 110.9 . . ?
H14A C14A H14B 108.9 . . ?
C14A C15A C11A 102.5(3) . . ?
C14A C15A H15A 111.3 . . ?
C11A C15A H15A 111.3 . . ?
C14A C15A H15B 111.3 . . ?
C11A C15A H15B 111.3 . . ?
H15A C15A H15B 109.2 . . ?
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 . . ?
N3A C19A C20A 112.3(3) . . ?
N3A C19A H19A 109.1 . . ?
C20A C19A H19A 109.1 . . ?
N3A C19A H19B 109.1 . . ?
C20A C19A H19B 109.1 . . ?
H19A C19A H19B 107.9 . . ?
C22A C20A C21A 112.2(3) . . ?
C22A C20A C19A 111.4(3) . . ?
C21A C20A C19A 108.7(3) . . ?
C22A C20A H20A 108.1 . . ?
C21A C20A H20A 108.1 . . ?
C19A C20A H20A 108.1 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C27A 117.2(4) . . ?
C23A C22A C20A 121.4(4) . . ?
C27A C22A C20A 121.4(4) . . ?
C22A C23A C24A 122.4(5) . . ?
C22A C23A H23A 118.8 . . ?
C24A C23A H23A 118.8 . . ?
C25A C24A C23A 119.8(5) . . ?
C25A C24A H24A 120.1 . . ?
C23A C24A H24A 120.1 . . ?
C26A C25A C24A 120.3(5) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C27A 119.9(5) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C22A 120.4(4) . . ?
C26A C27A H27A 119.8 . . ?
C22A C27A H27A 119.8 . . ?
N3B P1B N2B 107.3(2) . . ?
N3B P1B N1B 104.42(19) . . ?
N2B P1B N1B 80.43(16) . . ?
O1B P2B N1B 100.26(16) . . ?
O1B P2B N2B 105.15(16) . . ?
N1B P2B N2B 81.85(16) . . ?
C9B O1B P2B 117.9(2) . . ?
C1B N1B P2B 127.7(3) . . ?
C1B N1B P1B 127.8(3) . . ?
P2B N1B P1B 98.09(17) . . ?
C5B N2B P2B 128.1(3) . . ?
C5B N2B P1B 125.8(3) . . ?
P2B N2B P1B 98.28(17) . . ?
C19B N3B P1B 126.8(3) . . ?
C19B N3B H3NB 113(4) . . ?
P1B N3B H3NB 118(4) . . ?
N1B C1B C2B 110.6(4) . . ?
N1B C1B C4B 109.0(4) . . ?
C2B C1B C4B 111.7(5) . . ?
N1B C1B C3B 109.3(4) . . ?
C2B C1B C3B 109.9(5) . . ?
C4B C1B C3B 106.2(5) . . ?
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 C8B 109.1(4) . . ?
N2B C5B C6B 110.7(4) . . ?
C8B C5B C6B 110.4(5) . . ?
N2B C5B C7B 109.2(4) . . ?
C8B C5B C7B 111.9(5) . . ?
C6B C5B C7B 105.4(5) . . ?
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 C10B 114.9(3) . . ?
O1B C9B C13B 110.0(3) . . ?
C10B C9B C13B 103.6(3) . . ?
O1B C9B H9B 109.4 . . ?
C10B C9B H9B 109.4 . . ?
C13B C9B H9B 109.4 . . ?
C11B C10B C9B 103.3(3) . . ?
C11B C10B H10C 111.1 . . ?
C9B C10B H10C 111.1 . . ?
C11B C10B H10D 111.1 . . ?
C9B C10B H10D 111.1 . . ?
H10C C10B H10D 109.1 . . ?
C15B C11B C10B 107.7(3) . . ?
C15B C11B C12B 102.7(3) . . ?
C10B C11B C12B 102.6(3) . . ?
C15B C11B H11B 114.2 . . ?
C10B C11B H11B 114.2 . . ?
C12B C11B H11B 114.2 . . ?
C16B C12B C17B 107.2(3) . . ?
C16B C12B C11B 114.0(4) . . ?
C17B C12B C11B 113.9(4) . . ?
C16B C12B C13B 113.7(4) . . ?
C17B C12B C13B 114.4(3) . . ?
C11B C12B C13B 93.5(3) . . ?
C18B C13B C14B 113.9(4) . . ?
C18B C13B C9B 114.2(4) . . ?
C14B C13B C9B 106.7(3) . . ?
C18B C13B C12B 118.3(4) . . ?
C14B C13B C12B 101.8(3) . . ?
C9B C13B C12B 100.2(3) . . ?
C13B C14B C15B 103.7(3) . . ?
C13B C14B H14C 111.0 . . ?
C15B C14B H14C 111.0 . . ?
C13B C14B H14D 111.0 . . ?
C15B C14B H14D 111.0 . . ?
H14C C14B H14D 109.0 . . ?
C11B C15B C14B 102.9(3) . . ?
C11B C15B H15C 111.2 . . ?
C14B C15B H15C 111.2 . . ?
C11B C15B H15D 111.2 . . ?
C14B C15B H15D 111.2 . . ?
H15C C15B H15D 109.1 . . ?
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 . . ?
N3B C19B C20B 114.0(4) . . ?
N3B C19B H19C 108.8 . . ?
C20B C19B H19C 108.8 . . ?
N3B C19B H19D 108.8 . . ?
C20B C19B H19D 108.8 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B C22B 114.9(3) . . ?
C19B C20B C21B 109.9(4) . . ?
C22B C20B C21B 109.9(3) . . ?
C19B C20B H20B 107.2 . . ?
C22B C20B H20B 107.2 . . ?
C21B C20B H20B 107.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C27B 117.9(4) . . ?
C23B C22B C20B 118.6(4) . . ?
C27B C22B C20B 123.4(4) . . ?
C22B C23B C24B 121.6(5) . . ?
C22B C23B H23B 119.2 . . ?
C24B C23B H23B 119.2 . . ?
C25B C24B C23B 120.4(5) . . ?
C25B C24B H24B 119.8 . . ?
C23B C24B H24B 119.8 . . ?
C24B C25B C26B 119.2(5) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C25B C26B C27B 120.5(5) . . ?
C25B C26B H26B 119.7 . . ?
C27B C26B H26B 119.7 . . ?
C22B C27B C26B 120.3(4) . . ?
C22B C27B H27B 119.9 . . ?
C26B C27B H27B 119.9 . . ?

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
N1A P2A O1A C9A 148.9(3) . . . . ?
N2A P2A O1A C9A -127.0(3) . . . . ?
O1A P2A N1A C1A -79.3(4) . . . . ?
N2A P2A N1A C1A 177.7(4) . . . . ?
O1A P2A N1A P1A 109.89(16) . . . . ?
N2A P2A N1A P1A 6.88(16) . . . . ?
N3A P1A N1A C1A 78.3(4) . . . . ?
N2A P1A N1A C1A -177.8(4) . . . . ?
N3A P1A N1A P2A -110.73(19) . . . . ?
N2A P1A N1A P2A -6.84(16) . . . . ?
O1A P2A N2A C5A 110.7(3) . . . . ?
N1A P2A N2A C5A -149.7(3) . . . . ?
O1A P2A N2A P1A -106.48(16) . . . . ?
N1A P2A N2A P1A -6.80(16) . . . . ?
N3A P1A N2A C5A -106.0(3) . . . . ?
N1A P1A N2A C5A 150.0(4) . . . . ?
N3A P1A N2A P2A 110.70(18) . . . . ?
N1A P1A N2A P2A 6.73(16) . . . . ?
N1A P1A N3A C19A 42.8(4) . . . . ?
N2A P1A N3A C19A -41.5(4) . . . . ?
P2A N1A C1A C4A -23.0(6) . . . . ?
P1A N1A C1A C4A 145.2(5) . . . . ?
P2A N1A C1A C3A -145.3(5) . . . . ?
P1A N1A C1A C3A 22.9(7) . . . . ?
P2A N1A C1A C2A 94.3(5) . . . . ?
P1A N1A C1A C2A -97.5(5) . . . . ?
P2A N2A C5A C7A -53.3(6) . . . . ?
P1A N2A C5A C7A 173.1(4) . . . . ?
P2A N2A C5A C6A 68.4(5) . . . . ?
P1A N2A C5A C6A -65.1(5) . . . . ?
P2A N2A C5A C8A -172.6(3) . . . . ?
P1A N2A C5A C8A 53.9(5) . . . . ?
P2A O1A C9A C13A 151.8(3) . . . . ?
P2A O1A C9A C10A -90.4(3) . . . . ?
O1A C9A C10A C11A -121.9(3) . . . . ?
C13A C9A C10A C11A -0.6(4) . . . . ?
C9A C10A C11A C12A -35.6(4) . . . . ?
C9A C10A C11A C15A 72.6(4) . . . . ?
C10A C11A C12A C17A -62.6(4) . . . . ?
C15A C11A C12A C17A -173.7(3) . . . . ?
C10A C11A C12A C16A 174.5(4) . . . . ?
C15A C11A C12A C16A 63.3(4) . . . . ?
C10A C11A C12A C13A 55.8(4) . . . . ?
C15A C11A C12A C13A -55.4(4) . . . . ?
O1A C9A C13A C18A -72.7(5) . . . . ?
C10A C9A C13A C18A 163.0(4) . . . . ?
O1A C9A C13A C14A 54.3(4) . . . . ?
C10A C9A C13A C14A -70.0(4) . . . . ?
O1A C9A C13A C12A 159.9(3) . . . . ?
C10A C9A C13A C12A 35.6(4) . . . . ?
C17A C12A C13A C18A -62.5(5) . . . . ?
C16A C12A C13A C18A 60.8(5) . . . . ?
C11A C12A C13A C18A 179.3(4) . . . . ?
C17A C12A C13A C9A 62.8(4) . . . . ?
C16A C12A C13A C9A -173.9(4) . . . . ?
C11A C12A C13A C9A -55.4(4) . . . . ?
C17A C12A C13A C14A 172.4(4) . . . . ?
C16A C12A C13A C14A -64.3(5) . . . . ?
C11A C12A C13A C14A 54.2(4) . . . . ?
C18A C13A C14A C15A -161.9(4) . . . . ?
C9A C13A C14A C15A 70.8(4) . . . . ?
C12A C13A C14A C15A -34.5(4) . . . . ?
C13A C14A C15A C11A -0.2(4) . . . . ?
C12A C11A C15A C14A 35.9(4) . . . . ?
C10A C11A C15A C14A -71.8(4) . . . . ?
P1A N3A C19A C20A 135.1(3) . . . . ?
N3A C19A C20A C22A 65.1(4) . . . . ?
N3A C19A C20A C21A -170.7(4) . . . . ?
C21A C20A C22A C23A 118.8(4) . . . . ?
C19A C20A C22A C23A -119.0(4) . . . . ?
C21A C20A C22A C27A -60.2(5) . . . . ?
C19A C20A C22A C27A 62.0(5) . . . . ?
C27A C22A C23A C24A -0.2(7) . . . . ?
C20A C22A C23A C24A -179.2(4) . . . . ?
C22A C23A C24A C25A -0.7(8) . . . . ?
C23A C24A C25A C26A 0.9(8) . . . . ?
C24A C25A C26A C27A -0.4(8) . . . . ?
C25A C26A C27A C22A -0.5(7) . . . . ?
C23A C22A C27A C26A 0.8(6) . . . . ?
C20A C22A C27A C26A 179.8(4) . . . . ?
N1B P2B O1B C9B 156.7(3) . . . . ?
N2B P2B O1B C9B -119.0(3) . . . . ?
O1B P2B N1B C1B -93.9(4) . . . . ?
N2B P2B N1B C1B 162.1(4) . . . . ?
O1B P2B N1B P1B 112.87(17) . . . . ?
N2B P2B N1B P1B 8.85(18) . . . . ?
N3B P1B N1B C1B 92.5(4) . . . . ?
N2B P1B N1B C1B -161.9(4) . . . . ?
N3B P1B N1B P2B -114.4(2) . . . . ?
N2B P1B N1B P2B -8.77(18) . . . . ?
O1B P2B N2B C5B 102.7(4) . . . . ?
N1B P2B N2B C5B -158.8(4) . . . . ?
O1B P2B N2B P1B -107.37(18) . . . . ?
N1B P2B N2B P1B -8.88(18) . . . . ?
N3B P1B N2B C5B -98.1(4) . . . . ?
N1B P1B N2B C5B 159.7(4) . . . . ?
N3B P1B N2B P2B 111.0(2) . . . . ?
N1B P1B N2B P2B 8.77(18) . . . . ?
N2B P1B N3B C19B -53.9(5) . . . . ?
N1B P1B N3B C19B 30.4(5) . . . . ?
P2B N1B C1B C2B -67.4(5) . . . . ?
P1B N1B C1B C2B 78.2(5) . . . . ?
P2B N1B C1B C4B 169.3(5) . . . . ?
P1B N1B C1B C4B -45.0(6) . . . . ?
P2B N1B C1B C3B 53.7(6) . . . . ?
P1B N1B C1B C3B -160.7(4) . . . . ?
P2B N2B C5B C8B -155.2(5) . . . . ?
P1B N2B C5B C8B 62.5(6) . . . . ?
P2B N2B C5B C6B 83.1(5) . . . . ?
P1B N2B C5B C6B -59.2(6) . . . . ?
P2B N2B C5B C7B -32.6(6) . . . . ?
P1B N2B C5B C7B -174.9(4) . . . . ?
P2B O1B C9B C10B -88.7(4) . . . . ?
P2B O1B C9B C13B 155.0(3) . . . . ?
O1B C9B C10B C11B -122.7(4) . . . . ?
C13B C9B C10B C11B -2.7(4) . . . . ?
C9B C10B C11B C15B 74.2(4) . . . . ?
C9B C10B C11B C12B -33.8(4) . . . . ?
C15B C11B C12B C16B 61.7(4) . . . . ?
C10B C11B C12B C16B 173.4(4) . . . . ?
C15B C11B C12B C17B -174.9(3) . . . . ?
C10B C11B C12B C17B -63.2(4) . . . . ?
C15B C11B C12B C13B -56.3(3) . . . . ?
C10B C11B C12B C13B 55.5(3) . . . . ?
O1B C9B C13B C18B -71.7(5) . . . . ?
C10B C9B C13B C18B 165.0(4) . . . . ?
O1B C9B C13B C14B 55.0(4) . . . . ?
C10B C9B C13B C14B -68.2(4) . . . . ?
O1B C9B C13B C12B 160.8(3) . . . . ?
C10B C9B C13B C12B 37.5(4) . . . . ?
C16B C12B C13B C18B 60.9(5) . . . . ?
C17B C12B C13B C18B -62.8(5) . . . . ?
C11B C12B C13B C18B 179.0(4) . . . . ?
C16B C12B C13B C14B -64.8(4) . . . . ?
C17B C12B C13B C14B 171.6(3) . . . . ?
C11B C12B C13B C14B 53.4(3) . . . . ?
C16B C12B C13B C9B -174.4(3) . . . . ?
C17B C12B C13B C9B 62.0(4) . . . . ?
C11B C12B C13B C9B -56.2(3) . . . . ?
C18B C13B C14B C15B -160.9(4) . . . . ?
C9B C13B C14B C15B 72.2(4) . . . . ?
C12B C13B C14B C15B -32.4(4) . . . . ?
C10B C11B C15B C14B -70.0(4) . . . . ?
C12B C11B C15B C14B 37.9(4) . . . . ?
C13B C14B C15B C11B -2.8(4) . . . . ?
P1B N3B C19B C20B 131.4(4) . . . . ?
N3B C19B C20B C22B 57.9(6) . . . . ?
N3B C19B C20B C21B -177.5(4) . . . . ?
C19B C20B C22B C23B -150.9(4) . . . . ?
C21B C20B C22B C23B 84.5(5) . . . . ?
C19B C20B C22B C27B 30.7(6) . . . . ?
C21B C20B C22B C27B -93.9(5) . . . . ?
C27B C22B C23B C24B -0.9(7) . . . . ?
C20B C22B C23B C24B -179.4(4) . . . . ?
C22B C23B C24B C25B 0.5(8) . . . . ?
C23B C24B C25B C26B 0.2(8) . . . . ?
C24B C25B C26B C27B -0.5(8) . . . . ?
C23B C22B C27B C26B 0.6(7) . . . . ?
C20B C22B C27B C26B 179.0(4) . . . . ?
C25B C26B C27B C22B 0.1(8) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4R
_database_code_depnum_ccdc_archive 'CCDC 2105709'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Peel'
_cambridge_crystallographer_crsid ajp208
_cambridge_sample_id             AJP534B
_cambridge_data_id               DW_K1_0065
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_4R                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H45 N3 O P2'
_chemical_formula_sum            'C26 H45 N3 O P2'
_chemical_formula_weight         477.59
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.1934(2)
_cell_length_b                   13.5842(2)
_cell_length_c                   20.8780(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.5997(7)
_cell_angle_gamma                90
_cell_volume                     4221.01(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    62997
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62942
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.601
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15379
_reflns_number_gt                11404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.49     122    125     97.6     9.14    106.18   63.51  0.0952  0.0144
 3.49 - 2.30     285    285    100.0    10.39     71.84   71.16  0.0260  0.0125
 2.30 - 1.82     406    406    100.0    10.45     40.55   62.58  0.0311  0.0128
 1.82 - 1.58     405    405    100.0    10.77     26.08   49.21  0.0375  0.0145
 1.58 - 1.43     420    420    100.0    10.87     20.45   43.41  0.0449  0.0162
 1.43 - 1.33     386    386    100.0    11.19     17.62   38.11  0.0554  0.0185
 1.33 - 1.24     452    452    100.0    11.15     15.74   36.71  0.0627  0.0200
 1.24 - 1.18     387    387    100.0     9.85     14.65   31.89  0.0679  0.0240
 1.18 - 1.13     395    395    100.0     8.98     12.51   28.24  0.0755  0.0283
 1.13 - 1.08     458    458    100.0     8.31     10.39   23.26  0.0874  0.0356
 1.08 - 1.05     330    330    100.0     7.96      7.73   18.25  0.1088  0.0463
 1.05 - 1.01     476    476    100.0     7.49      5.83   14.86  0.1298  0.0632
 1.01 - 0.98     440    440    100.0     6.65      5.27   11.75  0.1425  0.0776
 0.98 - 0.96     305    305    100.0     6.18      4.36    9.28  0.1658  0.1006
 0.96 - 0.93     520    520    100.0     5.76      3.59    7.43  0.2090  0.1311
 0.93 - 0.91     379    379    100.0     5.36      3.97    6.96  0.1999  0.1325
 0.91 - 0.89     411    411    100.0     5.10      3.48    5.96  0.2168  0.1620
 0.89 - 0.87     463    463    100.0     5.05      2.78    4.59  0.2589  0.2114
 0.87 - 0.86     255    255    100.0     4.84      2.92    4.37  0.2559  0.2154
 0.86 - 0.84     510    510    100.0     4.79      3.12    4.57  0.2467  0.2099
 0.84 - 0.83     276    277     99.6     4.51      2.72    3.79  0.3078  0.2613
#-------------------------------------------------------------------------------
 0.93 - 0.83    2294   2295    100.0     4.96      3.19    5.10  0.2394  0.1907
  Inf - 0.83    8081   8085    100.0     7.82     14.41   23.97  0.0632  0.0335
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 4400 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         15379
_refine_ls_number_parameters     895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.036

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 0.81639(5) 0.82264(6) 0.67235(3) 0.02844(19) Uani 1 1 d . . . . .
O1 O 0.86917(13) 0.64106(16) 0.79771(9) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.90564(16) 0.74282(19) 0.69779(11) 0.0306(6) Uani 1 1 d . . . . .
C1 C 0.9872(2) 0.7370(3) 0.66882(14) 0.0351(8) Uani 1 1 d . . . . .
P2 P 0.84557(5) 0.64526(6) 0.71747(4) 0.0308(2) Uani 1 1 d . . . . .
O2 O 0.43386(14) 0.12071(16) 0.87302(9) 0.0396(6) Uani 1 1 d . . . . .
N2 N 0.76208(16) 0.73043(19) 0.70645(11) 0.0308(6) Uani 1 1 d . . . . .
C2 C 0.9642(3) 0.6981(3) 0.59891(15) 0.0543(10) Uani 1 1 d . . . . .
H2A H 0.941452 0.630619 0.599109 0.082 Uiso 1 1 calc R U . . .
H2B H 1.018236 0.698653 0.580014 0.082 Uiso 1 1 calc R U . . .
H2C H 0.918092 0.740047 0.572693 0.082 Uiso 1 1 calc R U . . .
P3 P 0.52403(5) 0.31380(6) 0.98812(4) 0.0325(2) Uani 1 1 d . . . . .
O3 O 0.78061(13) 0.12968(15) 0.54077(9) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.83058(16) 0.91391(19) 0.72629(11) 0.0319(6) Uani 1 1 d . . . . .
H3A H 0.815123 0.973064 0.710837 0.038 Uiso 1 1 calc R U . . .
C3 C 1.0259(2) 0.8401(3) 0.66787(18) 0.0538(10) Uani 1 1 d . . . . .
H3B H 0.981758 0.883056 0.640637 0.081 Uiso 1 1 calc R U . . .
H3C H 1.080683 0.837601 0.649838 0.081 Uiso 1 1 calc R U . . .
H3D H 1.040386 0.866195 0.712528 0.081 Uiso 1 1 calc R U . . .
P4 P 0.47874(5) 0.13548(7) 0.95090(4) 0.0326(2) Uani 1 1 d . . . . .
N4 N 0.42816(16) 0.24107(19) 0.96782(11) 0.0315(6) Uani 1 1 d . . . . .
C4 C 1.0537(2) 0.6687(3) 0.71036(17) 0.0557(11) Uani 1 1 d . . . . .
H4A H 1.026147 0.603752 0.712138 0.084 Uiso 1 1 calc R U . . .
H4B H 1.070823 0.695507 0.754691 0.084 Uiso 1 1 calc R U . . .
H4C H 1.107248 0.662405 0.691193 0.084 Uiso 1 1 calc R U . . .
P5 P 0.84249(5) 0.32959(6) 0.65644(4) 0.0328(2) Uani 1 1 d . . . . .
N5 N 0.56798(16) 0.2142(2) 0.95349(12) 0.0351(6) Uani 1 1 d . . . . .
C5 C 0.6640(2) 0.7104(3) 0.68887(14) 0.0350(8) Uani 1 1 d . . . . .
P6 P 0.80335(5) 0.14889(6) 0.62070(4) 0.0301(2) Uani 1 1 d . . . . .
N6 N 0.51796(16) 0.4020(2) 0.93171(11) 0.0359(6) Uani 1 1 d . . . . .
H6A H 0.530737 0.462040 0.946564 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6145(2) 0.8075(3) 0.68767(17) 0.0527(10) Uani 1 1 d . . . . .
H6B H 0.630694 0.839111 0.730620 0.079 Uiso 1 1 calc R U . . .
H6C H 0.549562 0.795540 0.677194 0.079 Uiso 1 1 calc R U . . .
H6D H 0.631174 0.850628 0.654407 0.079 Uiso 1 1 calc R U . . .
N7 N 0.74815(16) 0.25528(19) 0.63086(11) 0.0318(6) Uani 1 1 d . . . . .
C7 C 0.6405(2) 0.6613(3) 0.62172(15) 0.0509(10) Uani 1 1 d . . . . .
H7A H 0.673451 0.599154 0.622661 0.076 Uiso 1 1 calc R U . . .
H7B H 0.657146 0.705055 0.588770 0.076 Uiso 1 1 calc R U . . .
H7C H 0.575760 0.648249 0.610676 0.076 Uiso 1 1 calc R U . . .
N8 N 0.89265(17) 0.22679(19) 0.63211(11) 0.0321(6) Uani 1 1 d . . . . .
C8 C 0.6392(2) 0.6422(3) 0.74034(15) 0.0526(10) Uani 1 1 d . . . . .
H8A H 0.655865 0.673141 0.783497 0.079 Uiso 1 1 calc R U . . .
H8B H 0.671375 0.579729 0.740388 0.079 Uiso 1 1 calc R U . . .
H8C H 0.574289 0.629978 0.730268 0.079 Uiso 1 1 calc R U . . .
N9 N 0.84490(17) 0.4132(2) 0.59801(11) 0.0378(7) Uani 1 1 d . . . . .
H9A H 0.859757 0.473465 0.611382 0.045 Uiso 1 1 calc R U . . .
C9 C 0.9221(2) 0.5605(3) 0.82923(15) 0.0371(8) Uani 1 1 d . . . . .
H9B H 0.968938 0.542961 0.803725 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8682(2) 0.4670(3) 0.83932(15) 0.0450(9) Uani 1 1 d . . . . .
H10A H 0.802718 0.478853 0.826650 0.054 Uiso 1 1 calc R U . . .
H10B H 0.884450 0.410999 0.813641 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8967(2) 0.4476(3) 0.91320(16) 0.0477(9) Uani 1 1 d . . . . .
H11A H 0.889449 0.377788 0.926491 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9949(2) 0.4863(3) 0.92908(15) 0.0422(9) Uani 1 1 d . . . . .
C13 C 0.9681(2) 0.5897(3) 0.89917(14) 0.0362(8) Uani 1 1 d . . . . .
C14 C 0.8937(2) 0.6207(3) 0.93484(16) 0.0449(9) Uani 1 1 d . . . . .
H14A H 0.850390 0.665513 0.907381 0.054 Uiso 1 1 calc R U . . .
H14B H 0.919243 0.654217 0.976555 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8479(2) 0.5229(3) 0.94733(17) 0.0544(10) Uani 1 1 d . . . . .
H15A H 0.856285 0.508877 0.994708 0.065 Uiso 1 1 calc R U . . .
H15B H 0.782843 0.524209 0.928010 0.065 Uiso 1 1 calc R U . . .
C16 C 1.0589(3) 0.4275(3) 0.89598(17) 0.0571(11) Uani 1 1 d . . . . .
H16A H 1.071553 0.363810 0.917915 0.086 Uiso 1 1 calc R U . . .
H16B H 1.115126 0.464166 0.898854 0.086 Uiso 1 1 calc R U . . .
H16C H 1.031111 0.416873 0.849930 0.086 Uiso 1 1 calc R U . . .
C17 C 1.0374(3) 0.4893(3) 1.00232(15) 0.0613(11) Uani 1 1 d . . . . .
H17A H 1.037248 0.423000 1.020791 0.092 Uiso 1 1 calc R U . . .
H17B H 1.002753 0.533715 1.024771 0.092 Uiso 1 1 calc R U . . .
H17C H 1.099417 0.513119 1.008134 0.092 Uiso 1 1 calc R U . . .
C18 C 1.0420(2) 0.6642(3) 0.90135(17) 0.0579(11) Uani 1 1 d . . . . .
H18A H 1.017150 0.724540 0.879049 0.087 Uiso 1 1 calc R U . . .
H18B H 1.088066 0.637325 0.879442 0.087 Uiso 1 1 calc R U . . .
H18C H 1.069015 0.679279 0.946981 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8662(2) 0.9068(3) 0.79712(13) 0.0364(8) Uani 1 1 d . . . . .
H19A H 0.904498 0.846487 0.805095 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7919(3) 0.8963(3) 0.83554(16) 0.0585(11) Uani 1 1 d . . . . .
H20A H 0.760320 0.833822 0.824143 0.088 Uiso 1 1 calc R U . . .
H20B H 0.749425 0.950971 0.824841 0.088 Uiso 1 1 calc R U . . .
H20C H 0.817945 0.897185 0.882459 0.088 Uiso 1 1 calc R U . . .
C21 C 0.9260(2) 0.9952(2) 0.81890(13) 0.0330(8) Uani 1 1 d . . . . .
C22 C 1.0185(2) 0.9838(3) 0.83643(14) 0.0410(9) Uani 1 1 d . . . . .
H22A H 1.044278 0.920214 0.835720 0.049 Uiso 1 1 calc R U . . .
C23 C 1.0735(2) 1.0645(3) 0.85496(16) 0.0515(10) Uani 1 1 d . . . . .
H23A H 1.136727 1.055766 0.867038 0.062 Uiso 1 1 calc R U . . .
C24 C 1.0376(3) 1.1560(3) 0.85597(16) 0.0560(10) Uani 1 1 d . . . . .
H24A H 1.075527 1.211365 0.867985 0.067 Uiso 1 1 calc R U . . .
C25 C 0.9456(3) 1.1679(3) 0.83943(17) 0.0551(10) Uani 1 1 d . . . . .
H25A H 0.920119 1.231611 0.840626 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8906(2) 1.0880(3) 0.82121(16) 0.0454(9) Uani 1 1 d . . . . .
H26A H 0.827397 1.097035 0.810066 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3483(2) 0.2493(3) 0.99883(15) 0.0355(8) Uani 1 1 d . . . . .
C28 C 0.3693(2) 0.2079(3) 1.06825(16) 0.0584(11) Uani 1 1 d . . . . .
H28A H 0.382140 0.137375 1.066705 0.088 Uiso 1 1 calc R U . . .
H28B H 0.317481 0.217958 1.088897 0.088 Uiso 1 1 calc R U . . .
H28C H 0.421731 0.241945 1.093707 0.088 Uiso 1 1 calc R U . . .
C29 C 0.2722(2) 0.1919(3) 0.95742(16) 0.0511(10) Uani 1 1 d . . . . .
H29A H 0.288595 0.122157 0.957331 0.077 Uiso 1 1 calc R U . . .
H29B H 0.260803 0.217213 0.912548 0.077 Uiso 1 1 calc R U . . .
H29C H 0.217843 0.199239 0.975550 0.077 Uiso 1 1 calc R U . . .
C30 C 0.3230(2) 0.3578(3) 0.99978(19) 0.0578(11) Uani 1 1 d . . . . .
H30A H 0.373451 0.394937 1.025316 0.087 Uiso 1 1 calc R U . . .
H30B H 0.270264 0.365186 1.019706 0.087 Uiso 1 1 calc R U . . .
H30C H 0.309215 0.383169 0.954924 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6641(2) 0.1844(3) 0.96747(16) 0.0410(9) Uani 1 1 d . . . . .
C32 C 0.6770(2) 0.1092(3) 0.91607(18) 0.0587(11) Uani 1 1 d . . . . .
H32A H 0.636418 0.053351 0.917132 0.088 Uiso 1 1 calc R U . . .
H32B H 0.739293 0.085940 0.925278 0.088 Uiso 1 1 calc R U . . .
H32C H 0.663403 0.139811 0.872698 0.088 Uiso 1 1 calc R U . . .
C33 C 0.6896(2) 0.1390(3) 1.03513(16) 0.0543(10) Uani 1 1 d . . . . .
H33A H 0.651106 0.081953 1.037945 0.081 Uiso 1 1 calc R U . . .
H33B H 0.681594 0.187830 1.068048 0.081 Uiso 1 1 calc R U . . .
H33C H 0.752571 0.117981 1.043079 0.081 Uiso 1 1 calc R U . . .
C34 C 0.7214(2) 0.2747(3) 0.9627(2) 0.0662(12) Uani 1 1 d . . . . .
H34A H 0.704881 0.302817 0.918721 0.099 Uiso 1 1 calc R U . . .
H34B H 0.784983 0.255916 0.971475 0.099 Uiso 1 1 calc R U . . .
H34C H 0.711345 0.323716 0.994962 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4383(2) 0.0242(3) 0.84339(16) 0.0432(9) Uani 1 1 d . . . . .
H35A H 0.471742 -0.022840 0.876399 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4857(3) 0.0327(3) 0.78433(18) 0.0655(12) Uani 1 1 d . . . . .
H36A H 0.499793 0.102073 0.776039 0.079 Uiso 1 1 calc R U . . .
H36B H 0.541838 -0.006390 0.791634 0.079 Uiso 1 1 calc R U . . .
C37 C 0.4167(3) -0.0089(4) 0.7284(2) 0.0792(14) Uani 1 1 d . . . . .
H37A H 0.441480 -0.031578 0.689978 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3699(3) -0.0889(3) 0.76096(17) 0.0580(11) Uani 1 1 d . . . . .
C39 C 0.3452(2) -0.0180(3) 0.81304(16) 0.0458(9) Uani 1 1 d . . . . .
C40 C 0.2920(3) 0.0639(3) 0.77079(17) 0.0645(12) Uani 1 1 d . . . . .
H40A H 0.295659 0.127101 0.794822 0.077 Uiso 1 1 calc R U . . .
H40B H 0.228167 0.045498 0.755806 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3420(4) 0.0697(4) 0.7125(2) 0.0894(16) Uani 1 1 d . . . . .
H41A H 0.300573 0.054656 0.670650 0.107 Uiso 1 1 calc R U . . .
H41B H 0.367981 0.135953 0.709610 0.107 Uiso 1 1 calc R U . . .
C42 C 0.2877(3) -0.1346(4) 0.7155(2) 0.0919(16) Uani 1 1 d . . . . .
H42A H 0.307317 -0.170938 0.680313 0.138 Uiso 1 1 calc R U . . .
H42B H 0.246063 -0.082242 0.696617 0.138 Uiso 1 1 calc R U . . .
H42C H 0.257270 -0.179679 0.740594 0.138 Uiso 1 1 calc R U . . .
C43 C 0.4318(3) -0.1744(3) 0.7895(2) 0.0767(13) Uani 1 1 d . . . . .
H43A H 0.488720 -0.148000 0.814084 0.115 Uiso 1 1 calc R U . . .
H43B H 0.443546 -0.216177 0.753894 0.115 Uiso 1 1 calc R U . . .
H43C H 0.402701 -0.213494 0.818802 0.115 Uiso 1 1 calc R U . . .
C44 C 0.2976(2) -0.0637(3) 0.86231(18) 0.0586(11) Uani 1 1 d . . . . .
H44A H 0.286853 -0.013340 0.893503 0.088 Uiso 1 1 calc R U . . .
H44B H 0.334822 -0.116311 0.885776 0.088 Uiso 1 1 calc R U . . .
H44C H 0.239984 -0.091068 0.839725 0.088 Uiso 1 1 calc R U . . .
C45 C 0.4940(2) 0.3916(3) 0.86054(14) 0.0373(8) Uani 1 1 d . . . . .
H45A H 0.497447 0.319911 0.850478 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5622(2) 0.4440(3) 0.82851(18) 0.0596(11) Uani 1 1 d . . . . .
H46A H 0.621927 0.415762 0.844497 0.089 Uiso 1 1 calc R U . . .
H46B H 0.563144 0.514259 0.839416 0.089 Uiso 1 1 calc R U . . .
H46C H 0.545581 0.435942 0.780970 0.089 Uiso 1 1 calc R U . . .
C47 C 0.3988(2) 0.4244(3) 0.83324(14) 0.0383(8) Uani 1 1 d . . . . .
C48 C 0.3317(2) 0.3546(3) 0.82004(15) 0.0529(10) Uani 1 1 d . . . . .
H48A H 0.346663 0.286848 0.826163 0.064 Uiso 1 1 calc R U . . .
C49 C 0.2425(3) 0.3817(4) 0.79791(18) 0.0715(13) Uani 1 1 d . . . . .
H49A H 0.196810 0.332872 0.789673 0.086 Uiso 1 1 calc R U . . .
C50 C 0.2208(3) 0.4796(5) 0.78803(18) 0.0766(16) Uani 1 1 d . . . . .
H50A H 0.159968 0.498340 0.772633 0.092 Uiso 1 1 calc R U . . .
C51 C 0.2857(4) 0.5495(4) 0.8001(2) 0.0754(14) Uani 1 1 d . . . . .
H51A H 0.270602 0.616950 0.792892 0.090 Uiso 1 1 calc R U . . .
C52 C 0.3752(3) 0.5218(3) 0.82338(17) 0.0597(11) Uani 1 1 d . . . . .
H52A H 0.420356 0.571032 0.832480 0.072 Uiso 1 1 calc R U . . .
C53 C 0.6638(2) 0.2629(3) 0.65626(15) 0.0382(9) Uani 1 1 d . . . . .
C54 C 0.6784(2) 0.2323(3) 0.72811(16) 0.0527(10) Uani 1 1 d . . . . .
H54A H 0.695753 0.162780 0.732337 0.079 Uiso 1 1 calc R U . . .
H54B H 0.622638 0.241951 0.744119 0.079 Uiso 1 1 calc R U . . .
H54C H 0.726175 0.272665 0.753918 0.079 Uiso 1 1 calc R U . . .
C55 C 0.6331(2) 0.3702(3) 0.64967(18) 0.0522(10) Uani 1 1 d . . . . .
H55A H 0.624748 0.390456 0.603800 0.078 Uiso 1 1 calc R U . . .
H55B H 0.678736 0.411969 0.676494 0.078 Uiso 1 1 calc R U . . .
H55C H 0.576161 0.376934 0.664502 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5942(2) 0.1968(3) 0.61522(17) 0.0554(10) Uani 1 1 d . . . . .
H56A H 0.584071 0.218028 0.569449 0.083 Uiso 1 1 calc R U . . .
H56B H 0.537808 0.201047 0.630986 0.083 Uiso 1 1 calc R U . . .
H56C H 0.615830 0.128681 0.618632 0.083 Uiso 1 1 calc R U . . .
C57 C 0.9893(2) 0.2048(3) 0.63675(14) 0.0361(8) Uani 1 1 d . . . . .
C58 C 1.0092(2) 0.2068(3) 0.56743(15) 0.0492(9) Uani 1 1 d . . . . .
H58A H 0.996929 0.272760 0.548737 0.074 Uiso 1 1 calc R U . . .
H58B H 0.970976 0.158694 0.539931 0.074 Uiso 1 1 calc R U . . .
H58C H 1.072510 0.190282 0.569427 0.074 Uiso 1 1 calc R U . . .
C59 C 1.0100(2) 0.1031(3) 0.66617(17) 0.0510(10) Uani 1 1 d . . . . .
H59A H 0.998262 0.102114 0.710637 0.077 Uiso 1 1 calc R U . . .
H59B H 1.073288 0.087340 0.667554 0.077 Uiso 1 1 calc R U . . .
H59C H 0.971808 0.054281 0.639303 0.077 Uiso 1 1 calc R U . . .
C60 C 1.0456(2) 0.2816(3) 0.67870(17) 0.0558(11) Uani 1 1 d . . . . .
H60A H 1.033382 0.279445 0.723011 0.084 Uiso 1 1 calc R U . . .
H60B H 1.030540 0.346987 0.659825 0.084 Uiso 1 1 calc R U . . .
H60C H 1.109415 0.268142 0.680437 0.084 Uiso 1 1 calc R U . . .
C61 C 0.7559(2) 0.0308(2) 0.51866(14) 0.0335(8) Uani 1 1 d . . . . .
H61A H 0.719712 0.000112 0.548424 0.040 Uiso 1 1 calc R U . . .
C62 C 0.8358(2) -0.0368(3) 0.51405(14) 0.0388(8) Uani 1 1 d . . . . .
H62A H 0.892886 0.000697 0.521827 0.047 Uiso 1 1 calc R U . . .
H62B H 0.840974 -0.091178 0.546139 0.047 Uiso 1 1 calc R U . . .
C63 C 0.8131(2) -0.0760(3) 0.44412(14) 0.0387(8) Uani 1 1 d . . . . .
H63A H 0.842859 -0.139769 0.437434 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7100(2) -0.0801(3) 0.42979(14) 0.0382(8) Uani 1 1 d . . . . .
C65 C 0.7007(2) 0.0301(3) 0.44821(14) 0.0349(8) Uani 1 1 d . . . . .
C66 C 0.7575(2) 0.0818(3) 0.40530(15) 0.0431(9) Uani 1 1 d . . . . .
H66A H 0.783082 0.143984 0.425819 0.052 Uiso 1 1 calc R U . . .
H66B H 0.720984 0.096704 0.361519 0.052 Uiso 1 1 calc R U . . .
C67 C 0.8325(2) 0.0075(3) 0.40034(16) 0.0447(9) Uani 1 1 d . . . . .
H67A H 0.828459 -0.015123 0.354763 0.054 Uiso 1 1 calc R U . . .
H67B H 0.892767 0.036189 0.416709 0.054 Uiso 1 1 calc R U . . .
C68 C 0.6674(2) -0.1045(3) 0.35851(15) 0.0545(10) Uani 1 1 d . . . . .
H68A H 0.687577 -0.169737 0.347441 0.082 Uiso 1 1 calc R U . . .
H68B H 0.685561 -0.055096 0.329549 0.082 Uiso 1 1 calc R U . . .
H68C H 0.601775 -0.104437 0.353031 0.082 Uiso 1 1 calc R U . . .
C69 C 0.6731(3) -0.1544(3) 0.47274(16) 0.0553(10) Uani 1 1 d . . . . .
H69A H 0.684186 -0.221350 0.458807 0.083 Uiso 1 1 calc R U . . .
H69B H 0.608282 -0.144240 0.468449 0.083 Uiso 1 1 calc R U . . .
H69C H 0.703093 -0.145184 0.518476 0.083 Uiso 1 1 calc R U . . .
C70 C 0.6059(2) 0.0698(3) 0.44086(17) 0.0536(10) Uani 1 1 d . . . . .
H70A H 0.608238 0.139004 0.454257 0.080 Uiso 1 1 calc R U . . .
H70B H 0.573402 0.031587 0.468501 0.080 Uiso 1 1 calc R U . . .
H70C H 0.574837 0.064316 0.395083 0.080 Uiso 1 1 calc R U . . .
C71 C 0.8250(2) 0.3975(3) 0.52663(14) 0.0386(8) Uani 1 1 d . . . . .
H71A H 0.833659 0.325894 0.518594 0.046 Uiso 1 1 calc R U . . .
C72 C 0.8913(3) 0.4547(3) 0.49497(17) 0.0536(10) Uani 1 1 d . . . . .
H72A H 0.952779 0.435146 0.514936 0.080 Uiso 1 1 calc R U . . .
H72B H 0.883846 0.525423 0.501600 0.080 Uiso 1 1 calc R U . . .
H72C H 0.879906 0.440437 0.448014 0.080 Uiso 1 1 calc R U . . .
C73 C 0.7277(2) 0.4232(3) 0.49648(14) 0.0373(8) Uani 1 1 d . . . . .
C74 C 0.6676(2) 0.3485(3) 0.47574(15) 0.0471(9) Uani 1 1 d . . . . .
H74A H 0.687957 0.282263 0.478802 0.057 Uiso 1 1 calc R U . . .
C75 C 0.5774(3) 0.3684(3) 0.45033(16) 0.0562(11) Uani 1 1 d . . . . .
H75A H 0.536452 0.316104 0.436761 0.067 Uiso 1 1 calc R U . . .
C76 C 0.5482(3) 0.4643(3) 0.44504(16) 0.0556(11) Uani 1 1 d . . . . .
H76A H 0.487043 0.478432 0.426991 0.067 Uiso 1 1 calc R U . . .
C77 C 0.6071(3) 0.5398(3) 0.46574(17) 0.0555(11) Uani 1 1 d . . . . .
H77A H 0.586512 0.605976 0.462828 0.067 Uiso 1 1 calc R U . . .
C78 C 0.6964(3) 0.5193(3) 0.49079(17) 0.0497(10) Uani 1 1 d . . . . .
H78A H 0.737013 0.571968 0.504368 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.660(3) . ?
P1 N2 1.730(3) . ?
P1 N1 1.734(3) . ?
P1 P2 2.5926(11) . ?
O1 C9 1.437(4) . ?
O1 P2 1.6421(19) . ?
N1 C1 1.486(4) . ?
N1 P2 1.706(3) . ?
C1 C4 1.511(5) . ?
C1 C3 1.521(5) . ?
C1 C2 1.525(4) . ?
P2 N2 1.698(3) . ?
O2 C35 1.457(4) . ?
O2 P4 1.644(2) . ?
N2 C5 1.486(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P3 N6 1.670(3) . ?
P3 N5 1.730(3) . ?
P3 N4 1.740(3) . ?
P3 P4 2.5942(12) . ?
O3 C61 1.445(4) . ?
O3 P6 1.656(2) . ?
N3 C19 1.472(4) . ?
N3 H3A 0.8800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
P4 N4 1.698(3) . ?
P4 N5 1.719(3) . ?
N4 C27 1.490(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P5 N9 1.672(3) . ?
P5 N8 1.716(3) . ?
P5 N7 1.747(3) . ?
P5 P6 2.5994(12) . ?
N5 C31 1.488(4) . ?
C5 C6 1.516(5) . ?
C5 C8 1.523(5) . ?
C5 C7 1.529(4) . ?
P6 N8 1.699(3) . ?
P6 N7 1.705(3) . ?
N6 C45 1.464(4) . ?
N6 H6A 0.8800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
N7 C53 1.486(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 C57 1.482(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C71 1.475(4) . ?
N9 H9A 0.8800 . ?
C9 C13 1.539(4) . ?
C9 C10 1.548(5) . ?
C9 H9B 1.0000 . ?
C10 C11 1.539(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.522(5) . ?
C11 C12 1.554(5) . ?
C11 H11A 1.0000 . ?
C12 C16 1.527(5) . ?
C12 C17 1.536(4) . ?
C12 C13 1.558(5) . ?
C13 C18 1.506(5) . ?
C13 C14 1.533(4) . ?
C14 C15 1.546(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(5) . ?
C19 C21 1.518(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.375(5) . ?
C21 C22 1.388(4) . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.360(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.377(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C29 1.513(4) . ?
C27 C30 1.525(5) . ?
C27 C28 1.527(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.518(5) . ?
C31 C34 1.519(5) . ?
C31 C32 1.522(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C39 1.539(5) . ?
C35 C36 1.552(5) . ?
C35 H35A 1.0000 . ?
C36 C37 1.513(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.532(6) . ?
C37 C41 1.545(6) . ?
C37 H37A 1.0000 . ?
C38 C43 1.537(6) . ?
C38 C42 1.539(5) . ?
C38 C39 1.554(5) . ?
C39 C44 1.506(5) . ?
C39 C40 1.544(5) . ?
C40 C41 1.560(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.511(4) . ?
C45 C46 1.519(5) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.375(5) . ?
C47 C48 1.378(5) . ?
C48 C49 1.391(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.376(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.356(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.399(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C56 1.513(5) . ?
C53 C55 1.528(5) . ?
C53 C54 1.529(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.512(5) . ?
C57 C59 1.518(5) . ?
C57 C58 1.538(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C65 1.540(4) . ?
C61 C62 1.541(4) . ?
C61 H61A 1.0000 . ?
C62 C63 1.527(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C67 1.522(5) . ?
C63 C64 1.536(4) . ?
C63 H63A 1.0000 . ?
C64 C69 1.530(5) . ?
C64 C68 1.535(4) . ?
C64 C65 1.558(5) . ?
C65 C70 1.517(4) . ?
C65 C66 1.534(4) . ?
C66 C67 1.542(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.525(5) . ?
C71 C73 1.526(4) . ?
C71 H71A 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.375(5) . ?
C73 C78 1.387(5) . ?
C74 C75 1.393(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.373(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.372(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.380(5) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?

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
N3 P1 N2 105.63(12) . . ?
N3 P1 N1 105.81(12) . . ?
N2 P1 N1 80.19(12) . . ?
C9 O1 P2 118.76(18) . . ?
C1 N1 P2 126.0(2) . . ?
C1 N1 P1 125.0(2) . . ?
P2 N1 P1 97.83(13) . . ?
N1 C1 C4 108.4(2) . . ?
N1 C1 C3 108.3(3) . . ?
C4 C1 C3 110.9(3) . . ?
N1 C1 C2 111.0(3) . . ?
C4 C1 C2 109.5(3) . . ?
C3 C1 C2 108.8(3) . . ?
O1 P2 N2 99.55(11) . . ?
O1 P2 N1 104.78(12) . . ?
N2 P2 N1 81.91(12) . . ?
C35 O2 P4 119.0(2) . . ?
C5 N2 P2 126.4(2) . . ?
C5 N2 P1 124.6(2) . . ?
P2 N2 P1 98.28(13) . . ?
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 . . ?
N6 P3 N5 103.74(13) . . ?
N6 P3 N4 108.10(12) . . ?
N5 P3 N4 80.15(13) . . ?
C61 O3 P6 117.17(18) . . ?
C19 N3 P1 127.2(2) . . ?
C19 N3 H3A 116.4 . . ?
P1 N3 H3A 116.4 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
O2 P4 N4 101.17(12) . . ?
O2 P4 N5 105.94(12) . . ?
N4 P4 N5 81.65(13) . . ?
C27 N4 P4 126.6(2) . . ?
C27 N4 P3 124.5(2) . . ?
P4 N4 P3 97.96(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N9 P5 N8 105.09(13) . . ?
N9 P5 N7 107.84(12) . . ?
N8 P5 N7 79.93(12) . . ?
C31 N5 P4 125.0(2) . . ?
C31 N5 P3 125.3(2) . . ?
P4 N5 P3 97.55(13) . . ?
N2 C5 C6 108.3(3) . . ?
N2 C5 C8 108.4(2) . . ?
C6 C5 C8 110.4(3) . . ?
N2 C5 C7 110.1(2) . . ?
C6 C5 C7 109.9(3) . . ?
C8 C5 C7 109.7(3) . . ?
O3 P6 N8 103.79(11) . . ?
O3 P6 N7 104.52(11) . . ?
N8 P6 N7 81.59(13) . . ?
C45 N6 P3 127.9(2) . . ?
C45 N6 H6A 116.1 . . ?
P3 N6 H6A 116.1 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
C53 N7 P6 125.7(2) . . ?
C53 N7 P5 124.4(2) . . ?
P6 N7 P5 97.70(13) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C57 N8 P6 129.5(2) . . ?
C57 N8 P5 129.6(2) . . ?
P6 N8 P5 99.12(13) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C71 N9 P5 127.5(2) . . ?
C71 N9 H9A 116.3 . . ?
P5 N9 H9A 116.3 . . ?
O1 C9 C13 110.1(3) . . ?
O1 C9 C10 115.2(3) . . ?
C13 C9 C10 103.6(2) . . ?
O1 C9 H9B 109.3 . . ?
C13 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C11 C10 C9 103.1(3) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C15 C11 C10 106.8(3) . . ?
C15 C11 C12 102.1(3) . . ?
C10 C11 C12 102.7(3) . . ?
C15 C11 H11A 114.6 . . ?
C10 C11 H11A 114.6 . . ?
C12 C11 H11A 114.6 . . ?
C16 C12 C17 106.6(3) . . ?
C16 C12 C11 113.5(3) . . ?
C17 C12 C11 114.5(3) . . ?
C16 C12 C13 115.4(3) . . ?
C17 C12 C13 113.5(3) . . ?
C11 C12 C13 93.3(2) . . ?
C18 C13 C14 114.8(3) . . ?
C18 C13 C9 113.3(3) . . ?
C14 C13 C9 107.0(3) . . ?
C18 C13 C12 117.4(3) . . ?
C14 C13 C12 102.2(3) . . ?
C9 C13 C12 100.4(3) . . ?
C13 C14 C15 104.3(3) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.8(3) . . ?
C11 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C11 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 112.0(3) . . ?
N3 C19 C21 109.0(2) . . ?
C20 C19 C21 112.4(3) . . ?
N3 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
C21 C19 H19A 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C19 121.4(3) . . ?
C22 C21 C19 120.3(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C21 C26 C25 120.9(3) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
N4 C27 C29 108.0(2) . . ?
N4 C27 C30 107.9(3) . . ?
C29 C27 C30 109.9(3) . . ?
N4 C27 C28 110.6(3) . . ?
C29 C27 C28 110.1(3) . . ?
C30 C27 C28 110.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C33 110.5(3) . . ?
N5 C31 C34 108.7(3) . . ?
C33 C31 C34 110.3(3) . . ?
N5 C31 C32 107.7(3) . . ?
C33 C31 C32 109.8(3) . . ?
C34 C31 C32 109.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C39 113.1(3) . . ?
O2 C35 C36 109.8(3) . . ?
C39 C35 C36 103.6(3) . . ?
O2 C35 H35A 110.1 . . ?
C39 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C37 C36 C35 103.1(3) . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
C36 C37 C38 103.5(3) . . ?
C36 C37 C41 105.8(4) . . ?
C38 C37 C41 101.4(4) . . ?
C36 C37 H37A 114.8 . . ?
C38 C37 H37A 114.8 . . ?
C41 C37 H37A 114.8 . . ?
C37 C38 C43 113.9(4) . . ?
C37 C38 C42 113.8(4) . . ?
C43 C38 C42 107.0(4) . . ?
C37 C38 C39 94.0(3) . . ?
C43 C38 C39 114.3(3) . . ?
C42 C38 C39 113.7(3) . . ?
C44 C39 C35 113.6(3) . . ?
C44 C39 C40 114.8(3) . . ?
C35 C39 C40 107.4(3) . . ?
C44 C39 C38 116.0(3) . . ?
C35 C39 C38 100.8(3) . . ?
C40 C39 C38 102.7(3) . . ?
C39 C40 C41 101.6(4) . . ?
C39 C40 H40A 111.5 . . ?
C41 C40 H40A 111.5 . . ?
C39 C40 H40B 111.5 . . ?
C41 C40 H40B 111.5 . . ?
H40A C40 H40B 109.3 . . ?
C37 C41 C40 104.5(3) . . ?
C37 C41 H41A 110.9 . . ?
C40 C41 H41A 110.9 . . ?
C37 C41 H41B 110.9 . . ?
C40 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C47 112.2(3) . . ?
N6 C45 C46 110.4(3) . . ?
C47 C45 C46 112.5(3) . . ?
N6 C45 H45A 107.1 . . ?
C47 C45 H45A 107.1 . . ?
C46 C45 H45A 107.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 118.2(4) . . ?
C52 C47 C45 122.7(3) . . ?
C48 C47 C45 119.1(3) . . ?
C47 C48 C49 121.1(4) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C50 C49 C48 119.6(5) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C50 C51 C52 119.8(5) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C47 C52 C51 121.1(4) . . ?
C47 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
N7 C53 C56 108.1(3) . . ?
N7 C53 C55 107.6(3) . . ?
C56 C53 C55 110.4(3) . . ?
N7 C53 C54 111.4(3) . . ?
C56 C53 C54 110.0(3) . . ?
C55 C53 C54 109.2(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C57 C60 109.7(3) . . ?
N8 C57 C59 109.4(3) . . ?
C60 C57 C59 110.2(3) . . ?
N8 C57 C58 108.4(2) . . ?
C60 C57 C58 109.7(3) . . ?
C59 C57 C58 109.4(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 C65 111.6(2) . . ?
O3 C61 C62 114.6(3) . . ?
C65 C61 C62 102.8(2) . . ?
O3 C61 H61A 109.2 . . ?
C65 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C63 C62 C61 103.8(2) . . ?
C63 C62 H62A 111.0 . . ?
C61 C62 H62A 111.0 . . ?
C63 C62 H62B 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C67 C63 C62 106.3(3) . . ?
C67 C63 C64 102.9(3) . . ?
C62 C63 C64 103.0(3) . . ?
C67 C63 H63A 114.4 . . ?
C62 C63 H63A 114.4 . . ?
C64 C63 H63A 114.4 . . ?
C69 C64 C68 107.0(3) . . ?
C69 C64 C63 112.9(3) . . ?
C68 C64 C63 114.3(3) . . ?
C69 C64 C65 115.3(3) . . ?
C68 C64 C65 114.0(3) . . ?
C63 C64 C65 93.2(3) . . ?
C70 C65 C66 114.3(3) . . ?
C70 C65 C61 114.7(3) . . ?
C66 C65 C61 107.0(3) . . ?
C70 C65 C64 116.6(3) . . ?
C66 C65 C64 102.0(3) . . ?
C61 C65 C64 100.6(2) . . ?
C65 C66 C67 104.4(3) . . ?
C65 C66 H66A 110.9 . . ?
C67 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C67 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C63 C67 C66 102.3(3) . . ?
C63 C67 H67A 111.3 . . ?
C66 C67 H67A 111.3 . . ?
C63 C67 H67B 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N9 C71 C72 110.2(3) . . ?
N9 C71 C73 111.6(3) . . ?
C72 C71 C73 112.0(3) . . ?
N9 C71 H71A 107.6 . . ?
C72 C71 H71A 107.6 . . ?
C73 C71 H71A 107.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 118.2(3) . . ?
C74 C73 C71 119.2(3) . . ?
C78 C73 C71 122.6(3) . . ?
C73 C74 C75 121.1(4) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75A 120.3 . . ?
C74 C75 H75A 120.3 . . ?
C77 C76 C75 120.2(4) . . ?
C77 C76 H76A 119.9 . . ?
C75 C76 H76A 119.9 . . ?
C76 C77 C78 119.8(4) . . ?
C76 C77 H77A 120.1 . . ?
C78 C77 H77A 120.1 . . ?
C77 C78 C73 121.1(4) . . ?
C77 C78 H78A 119.4 . . ?
C73 C78 H78A 119.5 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8S
_database_code_depnum_ccdc_archive 'CCDC 2105713'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 4.0 (Andrew D. Bond, February 2021)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP553A
_cambridge_data_id               DW_K3_0092
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_8S                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N3 O P2 +, I -'
_chemical_formula_sum            'C28 H50 I N3 O P2'
_chemical_formula_weight         633.55
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.0206(2)
_cell_length_b                   28.8500(6)
_cell_length_c                   11.9155(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.3822(10)
_cell_angle_gamma                90
_cell_volume                     3229.03(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    131685
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.114
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22447
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.536
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.881
_reflns_number_total             10320
_reflns_number_gt                7325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.781
_reflns_Friedel_fraction_full    0.788

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#==============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#==============================================================================
 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#------------------------------------------------------------------------------
 Inf - 3.51      88     89     98.9     5.96     835.8   50.04  0.0741  0.0195
3.51 - 2.32     209    209    100.0     6.61     570.0   52.33  0.0450  0.0172
2.32 - 1.83     287    287    100.0     6.62     380.9   47.65  0.0522  0.0199
1.83 - 1.59     300    300    100.0     6.48     226.5   39.61  0.0501  0.0200
1.59 - 1.44     296    297     99.7     6.42     175.4   36.46  0.0558  0.0227
1.44 - 1.34     288    291     99.0     5.75     142.0   31.11  0.0563  0.0270
1.34 - 1.25     320    320    100.0     4.69     117.6   25.12  0.0602  0.0330
1.25 - 1.19     291    291    100.0     4.55      92.9   21.95  0.0790  0.0386
1.19 - 1.14     281    281    100.0     3.93      71.2   16.29  0.0836  0.0496
1.14 - 1.09     334    334    100.0     3.70      61.8   13.89  0.0911  0.0600
1.09 - 1.06     232    232    100.0     3.05      55.7   11.52  0.0933  0.0723
1.06 - 1.02     358    358    100.0     2.91      41.0    8.82  0.1013  0.0976
1.02 - 0.99     294    294    100.0     2.81      34.8    7.31  0.1163  0.1214
0.99 - 0.97     231    231    100.0     2.65      29.4    6.20  0.1353  0.1529
0.97 - 0.94     376    380     98.9     2.68      24.6    5.12  0.1623  0.1878
0.94 - 0.92     250    257     97.3     2.50      20.1    4.04  0.1765  0.2454
0.92 - 0.90     293    300     97.7     2.38      19.4    3.57  0.1992  0.2772
0.90 - 0.88     348    354     98.3     2.38      17.9    3.14  0.1990  0.3155
0.88 - 0.86     348    355     98.0     2.25      13.3    2.19  0.2684  0.4522
0.86 - 0.85     137    161     85.1     1.73      13.0    2.09  0.2782  0.5011
0.85 - 0.83     283    428     66.1     1.33      13.3    1.91  0.2967  0.5213
#------------------------------------------------------------------------------
0.93 - 0.83    1538   1731     88.9     2.04      15.8    2.72  0.2282  0.3753
 Inf - 0.83    5844   6049     96.6     3.73     111.1   17.17  0.0620  0.0461
#==============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.026(15)
_refine_ls_abs_structure_details 
;
Flack x determined using 2657 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         10320
_refine_ls_number_parameters     653
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.090

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 0.62020(8) 0.68296(2) 0.36306(6) 0.0647(3) Uani 1 1 d . . . . .
I2 I 0.89895(8) 0.32199(3) 0.13447(6) 0.0628(3) Uani 1 1 d . . . . .
P1A P 0.4362(3) 0.69063(11) 0.9649(2) 0.0409(7) Uani 1 1 d D . . . .
P2A P 0.2983(2) 0.68252(11) 0.74319(19) 0.0422(6) Uani 1 1 d D . . . .
O1A O 0.3127(6) 0.6300(2) 0.7028(5) 0.0470(18) Uani 1 1 d D . . . .
N1A N 0.2771(6) 0.6733(3) 0.8800(6) 0.037(2) Uani 1 1 d D . . . .
N2A N 0.4687(7) 0.6967(3) 0.8406(5) 0.041(2) Uani 1 1 d D . . . .
N3A N 0.5346(8) 0.6542(3) 1.0600(6) 0.049(2) Uani 1 1 d D . . . .
H3NA H 0.574778 0.663572 1.134465 0.059 Uiso 1 1 calc R U . . .
C1A C 0.1514(10) 0.6561(4) 0.9050(9) 0.054(3) Uani 1 1 d D . . . .
C2A C 0.1482(12) 0.6786(5) 1.0191(9) 0.071(4) Uani 1 1 d D . . . .
H2A H 0.234244 0.670000 1.085971 0.107 Uiso 1 1 calc R U . . .
H2B H 0.063994 0.667921 1.035555 0.107 Uiso 1 1 calc R U . . .
H2C H 0.144381 0.712351 1.009601 0.107 Uiso 1 1 calc R U . . .
C3A C 0.0156(10) 0.6702(5) 0.7989(10) 0.070(4) Uani 1 1 d D . . . .
H3A H 0.015542 0.654676 0.725734 0.105 Uiso 1 1 calc R U . . .
H3B H 0.014792 0.703852 0.787654 0.105 Uiso 1 1 calc R U . . .
H3C H -0.069165 0.660919 0.816469 0.105 Uiso 1 1 calc R U . . .
C4A C 0.1601(13) 0.6045(4) 0.9182(12) 0.069(4) Uani 1 1 d D . . . .
H4A H 0.244934 0.596163 0.986449 0.103 Uiso 1 1 calc R U . . .
H4B H 0.166073 0.590601 0.845062 0.103 Uiso 1 1 calc R U . . .
H4C H 0.074963 0.592957 0.931722 0.103 Uiso 1 1 calc R U . . .
C5A C 0.5726(9) 0.7268(3) 0.8069(8) 0.049(3) Uani 1 1 d D . . . .
C6A C 0.5098(13) 0.7749(4) 0.7703(11) 0.074(4) Uani 1 1 d D . . . .
H6A H 0.507106 0.791544 0.841134 0.112 Uiso 1 1 calc R U . . .
H6B H 0.412936 0.771945 0.712184 0.112 Uiso 1 1 calc R U . . .
H6C H 0.568851 0.792029 0.734048 0.112 Uiso 1 1 calc R U . . .
C7A C 0.6032(11) 0.7020(4) 0.7035(9) 0.065(4) Uani 1 1 d D . . . .
H7A H 0.641917 0.671060 0.729791 0.097 Uiso 1 1 calc R U . . .
H7B H 0.672523 0.720030 0.680460 0.097 Uiso 1 1 calc R U . . .
H7C H 0.514698 0.699137 0.634573 0.097 Uiso 1 1 calc R U . . .
C8A C 0.7114(11) 0.7297(5) 0.9135(10) 0.066(4) Uani 1 1 d D . . . .
H8A H 0.694251 0.745401 0.980092 0.099 Uiso 1 1 calc R U . . .
H8B H 0.781960 0.747078 0.890711 0.099 Uiso 1 1 calc R U . . .
H8C H 0.747126 0.698290 0.938220 0.099 Uiso 1 1 calc R U . . .
C9A C 0.2669(11) 0.6202(4) 0.5744(8) 0.066(4) Uani 1 1 d D . . . .
H9A H 0.291893 0.646563 0.530946 0.079 Uiso 1 1 calc R U . . .
C10A C 0.1022(10) 0.6076(4) 0.5151(10) 0.073(4) Uani 1 1 d D . . . .
H10A H 0.055651 0.606040 0.575912 0.087 Uiso 1 1 calc R U . . .
H10B H 0.051328 0.630322 0.452622 0.087 Uiso 1 1 calc R U . . .
C11A C 0.1080(11) 0.5601(4) 0.4612(10) 0.079(4) Uani 1 1 d D . . . .
H11A H 0.019280 0.551052 0.394357 0.095 Uiso 1 1 calc R U . . .
C12A C 0.2413(10) 0.5621(4) 0.4271(7) 0.054(3) Uani 1 1 d D . . . .
C13A C 0.3379(10) 0.5764(4) 0.5568(8) 0.063(3) Uani 1 1 d D . . . .
C14A C 0.3129(11) 0.5362(4) 0.6322(9) 0.066(3) Uani 1 1 d D . . . .
H14A H 0.333413 0.545660 0.716423 0.079 Uiso 1 1 calc R U . . .
H14B H 0.371853 0.508884 0.630155 0.079 Uiso 1 1 calc R U . . .
C15A C 0.1529(13) 0.5261(5) 0.5684(11) 0.096(4) Uani 1 1 d D . . . .
H15A H 0.098691 0.532110 0.622297 0.115 Uiso 1 1 calc R U . . .
H15B H 0.137412 0.493565 0.540612 0.115 Uiso 1 1 calc R U . . .
C16A C 0.2800(18) 0.5153(5) 0.3877(12) 0.125(6) Uani 1 1 d D . . . .
H16A H 0.195574 0.501646 0.327820 0.188 Uiso 1 1 calc R U . . .
H16B H 0.315056 0.494670 0.457056 0.188 Uiso 1 1 calc R U . . .
H16C H 0.354418 0.519598 0.352686 0.188 Uiso 1 1 calc R U . . .
C17A C 0.2324(15) 0.5993(5) 0.3322(11) 0.090(5) Uani 1 1 d D . . . .
H17A H 0.155789 0.591412 0.257299 0.135 Uiso 1 1 calc R U . . .
H17B H 0.323102 0.600663 0.318146 0.135 Uiso 1 1 calc R U . . .
H17C H 0.212789 0.629527 0.360613 0.135 Uiso 1 1 calc R U . . .
C18A C 0.4952(11) 0.5840(5) 0.5774(12) 0.086(4) Uani 1 1 d D . . . .
H18A H 0.544543 0.593648 0.660467 0.129 Uiso 1 1 calc R U . . .
H18B H 0.505048 0.608253 0.523127 0.129 Uiso 1 1 calc R U . . .
H18C H 0.537081 0.555132 0.561807 0.129 Uiso 1 1 calc R U . . .
C19A C 0.5627(9) 0.6063(3) 1.0320(9) 0.046(3) Uani 1 1 d D . . . .
H19A H 0.492630 0.597787 0.952906 0.055 Uiso 1 1 calc R U . . .
H19B H 0.547894 0.585310 1.092302 0.055 Uiso 1 1 calc R U . . .
C20A C 0.7119(9) 0.5987(3) 1.0295(8) 0.053(3) Uani 1 1 d D . . . .
H20A H 0.718716 0.616368 0.959575 0.064 Uiso 1 1 calc R U . . .
C21A C 0.8251(11) 0.6175(4) 1.1401(10) 0.076(4) Uani 1 1 d D . . . .
H21A H 0.918851 0.613713 1.132564 0.115 Uiso 1 1 calc R U . . .
H21B H 0.822689 0.600595 1.210620 0.115 Uiso 1 1 calc R U . . .
H21C H 0.807396 0.650500 1.148759 0.115 Uiso 1 1 calc R U . . .
C22A C 0.7305(10) 0.5478(3) 1.0065(8) 0.051(3) Uani 1 1 d D . . . .
C23A C 0.6749(12) 0.5294(4) 0.8922(9) 0.064(3) Uani 1 1 d D . . . .
H23A H 0.626036 0.549214 0.827230 0.077 Uiso 1 1 calc R U . . .
C24A C 0.6888(15) 0.4825(5) 0.8697(11) 0.082(4) Uani 1 1 d D . . . .
H24A H 0.649310 0.470893 0.790263 0.098 Uiso 1 1 calc R U . . .
C25A C 0.7582(13) 0.4533(4) 0.9605(13) 0.075(4) Uani 1 1 d D . . . .
H25A H 0.764302 0.421157 0.945899 0.089 Uiso 1 1 calc R U . . .
C26A C 0.8182(15) 0.4706(4) 1.0717(12) 0.080(4) Uani 1 1 d D . . . .
H26A H 0.872114 0.450515 1.134153 0.096 Uiso 1 1 calc R U . . .
C27A C 0.8042(12) 0.5172(4) 1.0985(9) 0.067(3) Uani 1 1 d D . . . .
H27A H 0.844450 0.527937 1.178577 0.081 Uiso 1 1 calc R U . . .
C28A C 0.4403(11) 0.7422(3) 1.0484(8) 0.052(3) Uani 1 1 d D . . . .
H28A H 0.417576 0.734655 1.119891 0.078 Uiso 1 1 calc R U . . .
H28B H 0.370097 0.764256 0.998743 0.078 Uiso 1 1 calc R U . . .
H28C H 0.535500 0.755985 1.072398 0.078 Uiso 1 1 calc R U . . .
P1B P 1.0491(2) 0.30789(9) 0.5291(2) 0.0349(6) Uani 1 1 d D . . . .
P2B P 1.1944(2) 0.31561(10) 0.74946(19) 0.0356(6) Uani 1 1 d D . . . .
O1B O 1.1787(6) 0.3684(2) 0.7879(5) 0.0424(17) Uani 1 1 d D . . . .
N1B N 1.0210(6) 0.3003(3) 0.6555(6) 0.0351(19) Uani 1 1 d D . . . .
N2B N 1.2098(6) 0.3247(3) 0.6107(5) 0.0398(19) Uani 1 1 d D . . . .
N3B N 0.9482(7) 0.3456(2) 0.4399(6) 0.039(2) Uani 1 1 d D . . . .
H3NB H 0.899282 0.337128 0.366083 0.047 Uiso 1 1 calc R U . . .
C1B C 0.9184(9) 0.2729(3) 0.6920(8) 0.045(3) Uani 1 1 d D . . . .
C2B C 0.7805(10) 0.2674(5) 0.5860(8) 0.061(4) Uani 1 1 d D . . . .
H2D H 0.746956 0.297889 0.551666 0.091 Uiso 1 1 calc R U . . .
H2E H 0.708329 0.252931 0.612891 0.091 Uiso 1 1 calc R U . . .
H2F H 0.797388 0.247720 0.525177 0.091 Uiso 1 1 calc R U . . .
C3B C 0.9827(12) 0.2245(4) 0.7352(11) 0.068(4) Uani 1 1 d D . . . .
H3D H 1.064673 0.227764 0.809439 0.102 Uiso 1 1 calc R U . . .
H3E H 1.013497 0.210183 0.673624 0.102 Uiso 1 1 calc R U . . .
H3F H 0.910657 0.204821 0.749791 0.102 Uiso 1 1 calc R U . . .
C4B C 0.8906(11) 0.2981(4) 0.7919(8) 0.059(3) Uani 1 1 d D . . . .
H4D H 0.851752 0.328883 0.764195 0.088 Uiso 1 1 calc R U . . .
H4E H 0.979892 0.301336 0.859913 0.088 Uiso 1 1 calc R U . . .
H4F H 0.822031 0.280516 0.816936 0.088 Uiso 1 1 calc R U . . .
C5B C 1.3344(9) 0.3421(4) 0.5797(8) 0.046(3) Uani 1 1 d D . . . .
C6B C 1.3189(12) 0.3942(4) 0.5564(13) 0.077(4) Uani 1 1 d D . . . .
H6D H 1.297287 0.409401 0.621619 0.116 Uiso 1 1 calc R U . . .
H6E H 1.241364 0.399955 0.480452 0.116 Uiso 1 1 calc R U . . .
H6F H 1.407977 0.406643 0.552159 0.116 Uiso 1 1 calc R U . . .
C7B C 1.3366(10) 0.3164(5) 0.4676(8) 0.061(3) Uani 1 1 d D . . . .
H7D H 1.348458 0.283108 0.484482 0.092 Uiso 1 1 calc R U . . .
H7E H 1.415960 0.327820 0.445202 0.092 Uiso 1 1 calc R U . . .
H7F H 1.246752 0.321839 0.401627 0.092 Uiso 1 1 calc R U . . .
C8B C 1.4678(9) 0.3309(6) 0.6839(9) 0.075(4) Uani 1 1 d D . . . .
H8D H 1.475222 0.297312 0.696026 0.113 Uiso 1 1 calc R U . . .
H8E H 1.463620 0.345983 0.756407 0.113 Uiso 1 1 calc R U . . .
H8F H 1.551060 0.342270 0.667100 0.113 Uiso 1 1 calc R U . . .
C9B C 1.2000(9) 0.3796(3) 0.9123(7) 0.035(2) Uani 1 1 d D . . . .
H9B H 1.207295 0.350375 0.959244 0.041 Uiso 1 1 calc R U . . .
C10B C 1.0750(9) 0.4099(4) 0.9210(9) 0.059(3) Uani 1 1 d D . . . .
H10C H 1.005344 0.417024 0.840687 0.071 Uiso 1 1 calc R U . . .
H10D H 1.025449 0.394464 0.969550 0.071 Uiso 1 1 calc R U . . .
C11B C 1.1528(11) 0.4535(4) 0.9828(9) 0.069(3) Uani 1 1 d D . . . .
H11B H 1.097767 0.473034 1.020729 0.083 Uiso 1 1 calc R U . . .
C12B C 1.2922(11) 0.4342(4) 1.0705(7) 0.061(3) Uani 1 1 d D . . . .
C13B C 1.3318(8) 0.4092(3) 0.9697(7) 0.046(3) Uani 1 1 d D . . . .
C14B C 1.3271(11) 0.4498(4) 0.8839(9) 0.064(3) Uani 1 1 d D . . . .
H14C H 1.417611 0.467358 0.910873 0.077 Uiso 1 1 calc R U . . .
H14D H 1.308213 0.438523 0.801282 0.077 Uiso 1 1 calc R U . . .
C15B C 1.2033(13) 0.4795(4) 0.8913(12) 0.086(4) Uani 1 1 d D . . . .
H15C H 1.126001 0.481550 0.812390 0.104 Uiso 1 1 calc R U . . .
H15D H 1.235896 0.511229 0.919623 0.104 Uiso 1 1 calc R U . . .
C16B C 1.2739(15) 0.4018(5) 1.1654(10) 0.092(5) Uani 1 1 d D . . . .
H16D H 1.196269 0.379939 1.127561 0.138 Uiso 1 1 calc R U . . .
H16E H 1.251141 0.420013 1.225807 0.138 Uiso 1 1 calc R U . . .
H16F H 1.362391 0.384550 1.203854 0.138 Uiso 1 1 calc R U . . .
C17B C 1.4002(14) 0.4727(5) 1.1353(10) 0.096(5) Uani 1 1 d D . . . .
H17D H 1.358704 0.492204 1.182018 0.144 Uiso 1 1 calc R U . . .
H17E H 1.421900 0.491747 1.075807 0.144 Uiso 1 1 calc R U . . .
H17F H 1.487873 0.458362 1.188937 0.144 Uiso 1 1 calc R U . . .
C18B C 1.4713(9) 0.3822(4) 1.0093(9) 0.068(3) Uani 1 1 d D . . . .
H18D H 1.488124 0.369848 0.938740 0.103 Uiso 1 1 calc R U . . .
H18E H 1.465750 0.356528 1.061365 0.103 Uiso 1 1 calc R U . . .
H18F H 1.549729 0.402855 1.053184 0.103 Uiso 1 1 calc R U . . .
C19B C 0.9340(8) 0.3934(3) 0.4758(10) 0.054(3) Uani 1 1 d D . . . .
H19C H 0.998272 0.413283 0.449794 0.065 Uiso 1 1 calc R U . . .
H19D H 0.967004 0.394622 0.564295 0.065 Uiso 1 1 calc R U . . .
C20B C 0.7859(9) 0.4136(3) 0.4271(10) 0.061(3) Uani 1 1 d D . . . .
H20B H 0.763006 0.415828 0.338570 0.073 Uiso 1 1 calc R U . . .
C21B C 0.6715(10) 0.3843(4) 0.4426(13) 0.088(4) Uani 1 1 d D . . . .
H21D H 0.582722 0.402078 0.420103 0.132 Uiso 1 1 calc R U . . .
H21E H 0.698963 0.374671 0.526523 0.132 Uiso 1 1 calc R U . . .
H21F H 0.657418 0.356790 0.391507 0.132 Uiso 1 1 calc R U . . .
C22B C 0.7842(10) 0.4630(3) 0.4690(9) 0.058(3) Uani 1 1 d D . . . .
C23B C 0.8221(12) 0.4737(4) 0.5899(10) 0.068(4) Uani 1 1 d D . . . .
H23B H 0.845125 0.449297 0.647090 0.082 Uiso 1 1 calc R U . . .
C24B C 0.8269(12) 0.5195(5) 0.6290(12) 0.076(4) Uani 1 1 d D . . . .
H24B H 0.858910 0.526207 0.712234 0.091 Uiso 1 1 calc R U . . .
C25B C 0.7857(15) 0.5545(5) 0.5478(16) 0.096(5) Uani 1 1 d D . . . .
H25B H 0.785023 0.585548 0.573815 0.115 Uiso 1 1 calc R U . . .
C26B C 0.7459(13) 0.5448(5) 0.4302(15) 0.083(5) Uani 1 1 d D . . . .
H26B H 0.716245 0.569458 0.374257 0.099 Uiso 1 1 calc R U . . .
C27B C 0.7465(11) 0.4999(4) 0.3878(10) 0.067(3) Uani 1 1 d D . . . .
H27B H 0.721547 0.494400 0.304370 0.081 Uiso 1 1 calc R U . . .
C28B C 1.0403(10) 0.2577(3) 0.4398(8) 0.044(3) Uani 1 1 d D . . . .
H28D H 1.065556 0.266080 0.369994 0.066 Uiso 1 1 calc R U . . .
H28E H 0.943360 0.245153 0.412889 0.066 Uiso 1 1 calc R U . . .
H28F H 1.107041 0.234296 0.487247 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.608(6) . ?
P1A N2A 1.633(6) . ?
P1A N1A 1.640(7) . ?
P1A C28A 1.782(8) . ?
P2A O1A 1.612(6) . ?
P2A N1A 1.737(7) . ?
P2A N2A 1.746(7) . ?
O1A C9A 1.463(9) . ?
N1A C1A 1.477(11) . ?
N2A C5A 1.515(10) . ?
N3A C19A 1.470(9) . ?
N3A H3NA 0.8800 . ?
C1A C4A 1.496(12) . ?
C1A C2A 1.517(12) . ?
C1A C3A 1.555(12) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C5A C6A 1.521(13) . ?
C5A C8A 1.524(12) . ?
C5A C7A 1.546(12) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A C13A 1.501(12) . ?
C9A C10A 1.594(13) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.524(13) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.527(13) . ?
C11A C15A 1.546(13) . ?
C11A H11A 1.0000 . ?
C12A C16A 1.523(14) . ?
C12A C17A 1.539(13) . ?
C12A C13A 1.566(11) . ?
C13A C18A 1.525(12) . ?
C13A C14A 1.540(12) . ?
C14A C15A 1.544(13) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.522(11) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.509(11) . ?
C20A C22A 1.516(11) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.386(11) . ?
C22A C27A 1.402(11) . ?
C23A C24A 1.396(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.356(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.346(13) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.398(13) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
P1B N3B 1.608(6) . ?
P1B N2B 1.637(6) . ?
P1B N1B 1.639(6) . ?
P1B C28B 1.781(8) . ?
P2B O1B 1.614(6) . ?
P2B N2B 1.733(6) . ?
P2B N1B 1.764(6) . ?
O1B C9B 1.458(8) . ?
N1B C1B 1.479(10) . ?
N2B C5B 1.507(10) . ?
N3B C19B 1.464(9) . ?
N3B H3NB 0.8800 . ?
C1B C4B 1.503(11) . ?
C1B C2B 1.521(11) . ?
C1B C3B 1.548(12) . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B C8B 1.509(12) . ?
C5B C6B 1.525(13) . ?
C5B C7B 1.535(11) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B C13B 1.520(10) . ?
C9B C10B 1.560(12) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.527(12) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.529(13) . ?
C11B C15B 1.546(13) . ?
C11B H11B 1.0000 . ?
C12B C16B 1.527(13) . ?
C12B C17B 1.555(13) . ?
C12B C13B 1.566(11) . ?
C13B C18B 1.524(12) . ?
C13B C14B 1.545(12) . ?
C14B C15B 1.537(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.510(10) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.488(12) . ?
C20B C22B 1.511(11) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.390(11) . ?
C22B C27B 1.401(12) . ?
C23B C24B 1.397(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.359(13) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.345(14) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.390(13) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

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 116.2(4) . . ?
N3A P1A N1A 117.4(4) . . ?
N2A P1A N1A 86.1(3) . . ?
N3A P1A C28A 105.3(4) . . ?
N2A P1A C28A 116.3(5) . . ?
N1A P1A C28A 115.3(4) . . ?
O1A P2A N1A 100.9(4) . . ?
O1A P2A N2A 104.5(4) . . ?
N1A P2A N2A 79.8(3) . . ?
C9A O1A P2A 117.7(6) . . ?
C1A N1A P1A 133.8(6) . . ?
C1A N1A P2A 129.2(6) . . ?
P1A N1A P2A 97.0(3) . . ?
C5A N2A P1A 132.5(6) . . ?
C5A N2A P2A 124.1(5) . . ?
P1A N2A P2A 96.9(3) . . ?
C19A N3A P1A 125.0(6) . . ?
C19A N3A H3NA 117.5 . . ?
P1A N3A H3NA 117.5 . . ?
N1A C1A C4A 109.4(8) . . ?
N1A C1A C2A 108.9(8) . . ?
C4A C1A C2A 110.5(10) . . ?
N1A C1A C3A 108.3(8) . . ?
C4A C1A C3A 110.3(10) . . ?
C2A C1A C3A 109.4(9) . . ?
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 C6A 110.2(8) . . ?
N2A C5A C8A 108.7(7) . . ?
C6A C5A C8A 110.9(9) . . ?
N2A C5A C7A 106.9(7) . . ?
C6A C5A C7A 111.8(8) . . ?
C8A C5A C7A 108.2(8) . . ?
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 108.5(8) . . ?
O1A C9A C10A 114.0(8) . . ?
C13A C9A C10A 102.3(8) . . ?
O1A C9A H9A 110.6 . . ?
C13A C9A H9A 110.6 . . ?
C10A C9A H9A 110.6 . . ?
C11A C10A C9A 101.9(8) . . ?
C11A C10A H10A 111.4 . . ?
C9A C10A H10A 111.4 . . ?
C11A C10A H10B 111.4 . . ?
C9A C10A H10B 111.4 . . ?
H10A C10A H10B 109.2 . . ?
C10A C11A C12A 104.1(8) . . ?
C10A C11A C15A 105.3(9) . . ?
C12A C11A C15A 102.4(8) . . ?
C10A C11A H11A 114.6 . . ?
C12A C11A H11A 114.6 . . ?
C15A C11A H11A 114.6 . . ?
C16A C12A C11A 112.9(9) . . ?
C16A C12A C17A 110.3(9) . . ?
C11A C12A C17A 113.0(9) . . ?
C16A C12A C13A 113.7(9) . . ?
C11A C12A C13A 92.5(7) . . ?
C17A C12A C13A 113.5(8) . . ?
C9A C13A C18A 111.7(9) . . ?
C9A C13A C14A 111.8(8) . . ?
C18A C13A C14A 112.6(8) . . ?
C9A C13A C12A 101.5(7) . . ?
C18A C13A C12A 116.5(8) . . ?
C14A C13A C12A 102.0(8) . . ?
C13A C14A C15A 101.9(8) . . ?
C13A C14A H14A 111.4 . . ?
C15A C14A H14A 111.4 . . ?
C13A C14A H14B 111.4 . . ?
C15A C14A H14B 111.4 . . ?
H14A C14A H14B 109.3 . . ?
C14A C15A C11A 103.9(9) . . ?
C14A C15A H15A 111.0 . . ?
C11A C15A H15A 111.0 . . ?
C14A C15A H15B 111.0 . . ?
C11A C15A H15B 111.0 . . ?
H15A C15A H15B 109.0 . . ?
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 . . ?
N3A C19A C20A 114.0(7) . . ?
N3A C19A H19A 108.7 . . ?
C20A C19A H19A 108.7 . . ?
N3A C19A H19B 108.7 . . ?
C20A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C21A C20A C22A 113.9(8) . . ?
C21A C20A C19A 112.1(8) . . ?
C22A C20A C19A 109.1(7) . . ?
C21A C20A H20A 107.1 . . ?
C22A C20A H20A 107.1 . . ?
C19A C20A H20A 107.1 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C27A 116.6(9) . . ?
C23A C22A C20A 121.1(8) . . ?
C27A C22A C20A 122.3(9) . . ?
C22A C23A C24A 121.9(9) . . ?
C22A C23A H23A 119.1 . . ?
C24A C23A H23A 119.1 . . ?
C25A C24A C23A 120.4(10) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C26A C25A C24A 119.0(10) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C25A C26A C27A 122.3(10) . . ?
C25A C26A H26A 118.8 . . ?
C27A C26A H26A 118.8 . . ?
C26A C27A C22A 119.7(10) . . ?
C26A C27A H27A 120.2 . . ?
C22A C27A H27A 120.2 . . ?
P1A C28A H28A 109.5 . . ?
P1A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
P1A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N3B P1B N2B 117.0(4) . . ?
N3B P1B N1B 115.3(4) . . ?
N2B P1B N1B 86.7(3) . . ?
N3B P1B C28B 105.4(4) . . ?
N2B P1B C28B 115.4(4) . . ?
N1B P1B C28B 116.9(4) . . ?
O1B P2B N2B 100.3(4) . . ?
O1B P2B N1B 104.2(3) . . ?
N2B P2B N1B 80.0(3) . . ?
C9B O1B P2B 120.2(5) . . ?
C1B N1B P1B 134.5(5) . . ?
C1B N1B P2B 125.4(5) . . ?
P1B N1B P2B 95.9(3) . . ?
C5B N2B P1B 132.9(5) . . ?
C5B N2B P2B 129.9(5) . . ?
P1B N2B P2B 97.2(3) . . ?
C19B N3B P1B 123.1(6) . . ?
C19B N3B H3NB 118.4 . . ?
P1B N3B H3NB 118.4 . . ?
N1B C1B C4B 108.3(8) . . ?
N1B C1B C2B 109.6(7) . . ?
C4B C1B C2B 110.1(8) . . ?
N1B C1B C3B 109.2(7) . . ?
C4B C1B C3B 110.1(8) . . ?
C2B C1B C3B 109.5(9) . . ?
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 C8B 107.4(7) . . ?
N2B C5B C6B 109.5(7) . . ?
C8B C5B C6B 111.5(10) . . ?
N2B C5B C7B 108.4(7) . . ?
C8B C5B C7B 109.6(8) . . ?
C6B C5B C7B 110.4(9) . . ?
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 112.2(6) . . ?
O1B C9B C10B 110.8(7) . . ?
C13B C9B C10B 104.3(7) . . ?
O1B C9B H9B 109.8 . . ?
C13B C9B H9B 109.8 . . ?
C10B C9B H9B 109.8 . . ?
C11B C10B C9B 101.9(7) . . ?
C11B C10B H10C 111.4 . . ?
C9B C10B H10C 111.4 . . ?
C11B C10B H10D 111.4 . . ?
C9B C10B H10D 111.4 . . ?
H10C C10B H10D 109.2 . . ?
C10B C11B C12B 102.7(8) . . ?
C10B C11B C15B 107.3(9) . . ?
C12B C11B C15B 102.4(8) . . ?
C10B C11B H11B 114.4 . . ?
C12B C11B H11B 114.4 . . ?
C15B C11B H11B 114.4 . . ?
C16B C12B C11B 114.4(9) . . ?
C16B C12B C17B 108.2(8) . . ?
C11B C12B C17B 113.0(9) . . ?
C16B C12B C13B 114.4(9) . . ?
C11B C12B C13B 93.3(6) . . ?
C17B C12B C13B 113.1(8) . . ?
C9B C13B C18B 114.3(8) . . ?
C9B C13B C14B 107.9(7) . . ?
C18B C13B C14B 113.9(8) . . ?
C9B C13B C12B 101.1(6) . . ?
C18B C13B C12B 116.6(7) . . ?
C14B C13B C12B 101.6(7) . . ?
C15B C14B C13B 103.0(8) . . ?
C15B C14B H14C 111.2 . . ?
C13B C14B H14C 111.2 . . ?
C15B C14B H14D 111.2 . . ?
C13B C14B H14D 111.2 . . ?
H14C C14B H14D 109.1 . . ?
C14B C15B C11B 103.8(8) . . ?
C14B C15B H15C 111.0 . . ?
C11B C15B H15C 111.0 . . ?
C14B C15B H15D 111.0 . . ?
C11B C15B H15D 111.0 . . ?
H15C C15B H15D 109.0 . . ?
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 . . ?
N3B C19B C20B 115.8(7) . . ?
N3B C19B H19C 108.3 . . ?
C20B C19B H19C 108.3 . . ?
N3B C19B H19D 108.3 . . ?
C20B C19B H19D 108.3 . . ?
H19C C19B H19D 107.4 . . ?
C21B C20B C19B 115.4(9) . . ?
C21B C20B C22B 113.4(9) . . ?
C19B C20B C22B 111.1(7) . . ?
C21B C20B H20B 105.3 . . ?
C19B C20B H20B 105.3 . . ?
C22B C20B H20B 105.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C27B 117.2(9) . . ?
C23B C22B C20B 121.4(9) . . ?
C27B C22B C20B 121.4(9) . . ?
C22B C23B C24B 121.4(10) . . ?
C22B C23B H23B 119.3 . . ?
C24B C23B H23B 119.3 . . ?
C25B C24B C23B 119.9(11) . . ?
C25B C24B H24B 120.1 . . ?
C23B C24B H24B 120.1 . . ?
C26B C25B C24B 119.6(12) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C25B C26B C27B 122.4(11) . . ?
C25B C26B H26B 118.8 . . ?
C27B C26B H26B 118.8 . . ?
C26B C27B C22B 119.4(10) . . ?
C26B C27B H27B 120.3 . . ?
C22B C27B H27B 120.3 . . ?
P1B C28B H28D 109.5 . . ?
P1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
P1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

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
N1A P2A O1A C9A 152.0(7) . . . . ?
N2A P2A O1A C9A -125.8(7) . . . . ?
N3A P1A N1A C1A 59.7(10) . . . . ?
N2A P1A N1A C1A 177.3(10) . . . . ?
C28A P1A N1A C1A -65.3(10) . . . . ?
N3A P1A N1A P2A -121.5(4) . . . . ?
N2A P1A N1A P2A -3.9(4) . . . . ?
C28A P1A N1A P2A 113.5(5) . . . . ?
O1A P2A N1A C1A -74.5(9) . . . . ?
N2A P2A N1A C1A -177.5(9) . . . . ?
O1A P2A N1A P1A 106.7(4) . . . . ?
N2A P2A N1A P1A 3.7(4) . . . . ?
N3A P1A N2A C5A -86.1(9) . . . . ?
N1A P1A N2A C5A 155.2(9) . . . . ?
C28A P1A N2A C5A 38.8(10) . . . . ?
N3A P1A N2A P2A 122.6(4) . . . . ?
N1A P1A N2A P2A 3.9(4) . . . . ?
C28A P1A N2A P2A -112.5(5) . . . . ?
O1A P2A N2A C5A 102.9(7) . . . . ?
N1A P2A N2A C5A -158.4(8) . . . . ?
O1A P2A N2A P1A -102.4(4) . . . . ?
N1A P2A N2A P1A -3.7(4) . . . . ?
N2A P1A N3A C19A -50.0(9) . . . . ?
N1A P1A N3A C19A 49.8(9) . . . . ?
C28A P1A N3A C19A 179.7(8) . . . . ?
P1A N1A C1A C4A -90.0(12) . . . . ?
P2A N1A C1A C4A 91.5(10) . . . . ?
P1A N1A C1A C2A 30.8(13) . . . . ?
P2A N1A C1A C2A -147.7(8) . . . . ?
P1A N1A C1A C3A 149.6(9) . . . . ?
P2A N1A C1A C3A -28.8(12) . . . . ?
P1A N2A C5A C6A -84.3(10) . . . . ?
P2A N2A C5A C6A 60.5(10) . . . . ?
P1A N2A C5A C8A 37.4(12) . . . . ?
P2A N2A C5A C8A -177.7(7) . . . . ?
P1A N2A C5A C7A 154.0(8) . . . . ?
P2A N2A C5A C7A -61.1(10) . . . . ?
P2A O1A C9A C13A 158.7(7) . . . . ?
P2A O1A C9A C10A -88.0(9) . . . . ?
O1A C9A C10A C11A -122.9(9) . . . . ?
C13A C9A C10A C11A -6.0(10) . . . . ?
C9A C10A C11A C12A -31.7(10) . . . . ?
C9A C10A C11A C15A 75.6(10) . . . . ?
C10A C11A C12A C16A 171.6(9) . . . . ?
C15A C11A C12A C16A 62.1(11) . . . . ?
C10A C11A C12A C17A -62.4(11) . . . . ?
C15A C11A C12A C17A -171.9(9) . . . . ?
C10A C11A C12A C13A 54.6(9) . . . . ?
C15A C11A C12A C13A -55.0(9) . . . . ?
O1A C9A C13A C18A -74.0(11) . . . . ?
C10A C9A C13A C18A 165.2(9) . . . . ?
O1A C9A C13A C14A 53.2(11) . . . . ?
C10A C9A C13A C14A -67.6(9) . . . . ?
O1A C9A C13A C12A 161.3(8) . . . . ?
C10A C9A C13A C12A 40.5(9) . . . . ?
C16A C12A C13A C9A -174.6(10) . . . . ?
C11A C12A C13A C9A -58.3(9) . . . . ?
C17A C12A C13A C9A 58.2(11) . . . . ?
C16A C12A C13A C18A 63.9(13) . . . . ?
C11A C12A C13A C18A -179.8(9) . . . . ?
C17A C12A C13A C18A -63.3(12) . . . . ?
C16A C12A C13A C14A -59.1(11) . . . . ?
C11A C12A C13A C14A 57.2(8) . . . . ?
C17A C12A C13A C14A 173.7(9) . . . . ?
C9A C13A C14A C15A 70.0(11) . . . . ?
C18A C13A C14A C15A -163.3(10) . . . . ?
C12A C13A C14A C15A -37.7(10) . . . . ?
C13A C14A C15A C11A 2.6(12) . . . . ?
C10A C11A C15A C14A -74.2(11) . . . . ?
C12A C11A C15A C14A 34.4(12) . . . . ?
P1A N3A C19A C20A 106.6(9) . . . . ?
N3A C19A C20A C21A 49.9(12) . . . . ?
N3A C19A C20A C22A 177.0(8) . . . . ?
C21A C20A C22A C23A -155.0(10) . . . . ?
C19A C20A C22A C23A 78.9(12) . . . . ?
C21A C20A C22A C27A 24.8(14) . . . . ?
C19A C20A C22A C27A -101.2(11) . . . . ?
C27A C22A C23A C24A 1.3(17) . . . . ?
C20A C22A C23A C24A -178.8(11) . . . . ?
C22A C23A C24A C25A 0(2) . . . . ?
C23A C24A C25A C26A -3(2) . . . . ?
C24A C25A C26A C27A 4(2) . . . . ?
C25A C26A C27A C22A -3(2) . . . . ?
C23A C22A C27A C26A 0.0(17) . . . . ?
C20A C22A C27A C26A -179.8(11) . . . . ?
N2B P2B O1B C9B -163.8(6) . . . . ?
N1B P2B O1B C9B 114.0(6) . . . . ?
N3B P1B N1B C1B 82.5(10) . . . . ?
N2B P1B N1B C1B -159.1(9) . . . . ?
C28B P1B N1B C1B -42.2(10) . . . . ?
N3B P1B N1B P2B -120.7(4) . . . . ?
N2B P1B N1B P2B -2.3(4) . . . . ?
C28B P1B N1B P2B 114.6(4) . . . . ?
O1B P2B N1B C1B -99.8(8) . . . . ?
N2B P2B N1B C1B 162.0(8) . . . . ?
O1B P2B N1B P1B 100.4(4) . . . . ?
N2B P2B N1B P1B 2.2(4) . . . . ?
N3B P1B N2B C5B -61.2(10) . . . . ?
N1B P1B N2B C5B -178.0(10) . . . . ?
C28B P1B N2B C5B 63.7(11) . . . . ?
N3B P1B N2B P2B 119.2(4) . . . . ?
N1B P1B N2B P2B 2.4(4) . . . . ?
C28B P1B N2B P2B -115.9(5) . . . . ?
O1B P2B N2B C5B 75.4(9) . . . . ?
N1B P2B N2B C5B 178.2(9) . . . . ?
O1B P2B N2B P1B -105.0(4) . . . . ?
N1B P2B N2B P1B -2.2(4) . . . . ?
N2B P1B N3B C19B -45.4(8) . . . . ?
N1B P1B N3B C19B 54.3(8) . . . . ?
C28B P1B N3B C19B -175.2(7) . . . . ?
P1B N1B C1B C4B -149.3(8) . . . . ?
P2B N1B C1B C4B 59.5(10) . . . . ?
P1B N1B C1B C2B -29.2(13) . . . . ?
P2B N1B C1B C2B 179.6(7) . . . . ?
P1B N1B C1B C3B 90.8(10) . . . . ?
P2B N1B C1B C3B -60.4(10) . . . . ?
P1B N2B C5B C8B -154.0(10) . . . . ?
P2B N2B C5B C8B 25.5(12) . . . . ?
P1B N2B C5B C6B 84.9(12) . . . . ?
P2B N2B C5B C6B -95.6(10) . . . . ?
P1B N2B C5B C7B -35.6(13) . . . . ?
P2B N2B C5B C7B 143.8(8) . . . . ?
P2B O1B C9B C13B 113.0(7) . . . . ?
P2B O1B C9B C10B -130.9(7) . . . . ?
O1B C9B C10B C11B -120.8(8) . . . . ?
C13B C9B C10B C11B 0.2(9) . . . . ?
C9B C10B C11B C12B -36.4(9) . . . . ?
C9B C10B C11B C15B 71.1(9) . . . . ?
C10B C11B C12B C16B -62.4(11) . . . . ?
C15B C11B C12B C16B -173.6(10) . . . . ?
C10B C11B C12B C17B 173.2(8) . . . . ?
C15B C11B C12B C17B 62.0(10) . . . . ?
C10B C11B C12B C13B 56.4(8) . . . . ?
C15B C11B C12B C13B -54.8(9) . . . . ?
O1B C9B C13B C18B -79.1(9) . . . . ?
C10B C9B C13B C18B 161.0(8) . . . . ?
O1B C9B C13B C14B 48.7(9) . . . . ?
C10B C9B C13B C14B -71.2(8) . . . . ?
O1B C9B C13B C12B 154.9(7) . . . . ?
C10B C9B C13B C12B 34.9(8) . . . . ?
C16B C12B C13B C9B 63.4(10) . . . . ?
C11B C12B C13B C9B -55.3(8) . . . . ?
C17B C12B C13B C9B -172.1(9) . . . . ?
C16B C12B C13B C18B -61.1(12) . . . . ?
C11B C12B C13B C18B -179.9(9) . . . . ?
C17B C12B C13B C18B 63.4(12) . . . . ?
C16B C12B C13B C14B 174.5(9) . . . . ?
C11B C12B C13B C14B 55.7(8) . . . . ?
C17B C12B C13B C14B -61.0(10) . . . . ?
C9B C13B C14B C15B 69.7(10) . . . . ?
C18B C13B C14B C15B -162.2(9) . . . . ?
C12B C13B C14B C15B -36.1(10) . . . . ?
C13B C14B C15B C11B 1.4(11) . . . . ?
C10B C11B C15B C14B -72.9(10) . . . . ?
C12B C11B C15B C14B 34.8(11) . . . . ?
P1B N3B C19B C20B -140.9(8) . . . . ?
N3B C19B C20B C21B 49.6(14) . . . . ?
N3B C19B C20B C22B -179.6(8) . . . . ?
C21B C20B C22B C23B 70.2(13) . . . . ?
C19B C20B C22B C23B -61.7(13) . . . . ?
C21B C20B C22B C27B -110.8(12) . . . . ?
C19B C20B C22B C27B 117.3(11) . . . . ?
C27B C22B C23B C24B -2.1(16) . . . . ?
C20B C22B C23B C24B 177.0(10) . . . . ?
C22B C23B C24B C25B 4.1(19) . . . . ?
C23B C24B C25B C26B -3(2) . . . . ?
C24B C25B C26B C27B -1(2) . . . . ?
C25B C26B C27B C22B 2.6(18) . . . . ?
C23B C22B C27B C26B -1.2(15) . . . . ?
C20B C22B C27B C26B 179.8(9) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6S
_database_code_depnum_ccdc_archive 'CCDC 2105717'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP551A
_cambridge_data_id               DW_K3_0083
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_6S                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N3 O P2 +, I -'
_chemical_formula_sum            'C28 H50 I N3 O P2'
_chemical_formula_weight         633.55
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.36910(10)
_cell_length_b                   16.4031(2)
_cell_length_c                   17.2940(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3225.13(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    20023
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.116
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33511
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.584
_diffrn_reflns_theta_max         25.683
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6107
_reflns_number_gt                5431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.78      52     52    100.0     8.63    855.06   66.60  0.0626  0.0182
 3.78 - 2.38     122    122    100.0    11.93    613.43   81.11  0.0375  0.0111
 2.38 - 1.85     175    175    100.0    12.54    415.02   81.55  0.0391  0.0110
 1.85 - 1.59     179    179    100.0    13.04    290.89   74.09  0.0419  0.0115
 1.59 - 1.44     169    169    100.0    13.29    198.40   68.60  0.0526  0.0128
 1.44 - 1.33     175    175    100.0    13.41    173.49   59.08  0.0492  0.0136
 1.33 - 1.24     195    195    100.0    13.30    125.22   53.60  0.0591  0.0156
 1.24 - 1.18     158    158    100.0    13.48    119.11   49.95  0.0635  0.0169
 1.18 - 1.13     162    162    100.0    13.36     93.07   42.41  0.0694  0.0189
 1.13 - 1.08     192    192    100.0    11.95     77.37   37.63  0.0762  0.0220
 1.08 - 1.04     174    174    100.0    10.96     60.04   32.38  0.0885  0.0256
 1.04 - 1.01     155    155    100.0     9.68     54.86   27.24  0.0967  0.0296
 1.01 - 0.98     175    175    100.0     9.18     44.93   22.73  0.1058  0.0353
 0.98 - 0.95     181    181    100.0     7.99     32.01   18.00  0.1295  0.0469
 0.95 - 0.92     228    228    100.0     7.11     32.04   15.81  0.1375  0.0532
 0.92 - 0.90     160    160    100.0     6.00     26.64   11.88  0.1529  0.0709
 0.90 - 0.88     176    176    100.0     5.96     21.75    9.90  0.1966  0.0874
 0.88 - 0.86     194    194    100.0     5.68     23.37   10.12  0.1677  0.0882
 0.86 - 0.85     103    103    100.0     5.56     18.07    8.31  0.1934  0.1109
 0.85 - 0.83     217    217    100.0     5.55     19.47    7.88  0.1954  0.1088
 0.83 - 0.82     123    125     98.4     4.40     17.28    6.83  0.2072  0.1403
#------------------------------------------------------------------------------
 0.92 - 0.82     973    975     99.8     5.58     21.42    9.26  0.1810  0.0960
  Inf - 0.82    3465   3467     99.9     9.73    127.51   36.07  0.0556  0.0196
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.7259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.030(8)
_refine_ls_abs_structure_details 
;
Flack x determined using 2145 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         6107
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.059

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 0.34425(3) 0.37797(2) 0.92931(2) 0.06091(13) Uani 1 1 d . . . . .
P1 P 0.73145(9) 0.34038(7) 0.88167(6) 0.0284(2) Uani 1 1 d . . . . .
P2 P 0.92788(9) 0.30400(6) 0.82114(6) 0.0270(2) Uani 1 1 d . . . . .
O1 O 0.9224(2) 0.33420(16) 0.73131(14) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.8614(3) 0.3841(2) 0.87116(17) 0.0275(7) Uani 1 1 d . . . . .
N2 N 0.7884(3) 0.2638(2) 0.83271(18) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.6231(3) 0.3885(2) 0.84316(18) 0.0339(8) Uani 1 1 d . . . . .
H3 H 0.548(4) 0.391(3) 0.873(3) 0.044(13) Uiso 1 1 d . . . . .
C1 C 0.9234(4) 0.4473(2) 0.9178(2) 0.0311(9) Uani 1 1 d . . . . .
C2 C 1.0166(4) 0.4857(3) 0.8663(3) 0.0418(11) Uani 1 1 d . . . . .
H2A H 0.978901 0.510297 0.821027 0.063 Uiso 1 1 calc R U . . .
H2B H 1.072302 0.443740 0.849447 0.063 Uiso 1 1 calc R U . . .
H2C H 1.058749 0.527912 0.895381 0.063 Uiso 1 1 calc R U . . .
C3 C 0.8349(4) 0.5125(3) 0.9426(3) 0.0413(10) Uani 1 1 d . . . . .
H3A H 0.794317 0.533847 0.896901 0.062 Uiso 1 1 calc R U . . .
H3B H 0.876379 0.556953 0.968821 0.062 Uiso 1 1 calc R U . . .
H3C H 0.777223 0.488386 0.978002 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9816(5) 0.4076(3) 0.9886(3) 0.0451(12) Uani 1 1 d . . . . .
H4A H 1.035910 0.364840 0.971421 0.068 Uiso 1 1 calc R U . . .
H4B H 0.920941 0.383575 1.021768 0.068 Uiso 1 1 calc R U . . .
H4C H 1.025191 0.448990 1.017713 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7397(4) 0.1855(3) 0.8023(2) 0.0354(10) Uani 1 1 d . . . . .
C6 C 0.6883(4) 0.1997(3) 0.7217(2) 0.0420(11) Uani 1 1 d . . . . .
H6A H 0.748735 0.223397 0.688070 0.063 Uiso 1 1 calc R U . . .
H6B H 0.621417 0.237171 0.725309 0.063 Uiso 1 1 calc R U . . .
H6C H 0.661928 0.147631 0.699990 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6430(5) 0.1562(3) 0.8571(3) 0.0564(14) Uani 1 1 d . . . . .
H7A H 0.580144 0.197019 0.859335 0.085 Uiso 1 1 calc R U . . .
H7B H 0.675921 0.148296 0.908964 0.085 Uiso 1 1 calc R U . . .
H7C H 0.610886 0.104452 0.838212 0.085 Uiso 1 1 calc R U . . .
C8 C 0.8403(5) 0.1243(3) 0.7996(3) 0.0500(11) Uani 1 1 d . . . . .
H8A H 0.903109 0.145244 0.766298 0.075 Uiso 1 1 calc R U . . .
H8B H 0.811510 0.072368 0.778911 0.075 Uiso 1 1 calc R U . . .
H8C H 0.871074 0.115762 0.851958 0.075 Uiso 1 1 calc R U . . .
C9 C 1.0297(4) 0.3314(3) 0.6853(2) 0.0330(9) Uani 1 1 d . . . . .
H9A H 1.088373 0.294301 0.710194 0.040 Uiso 1 1 calc R U . . .
C10 C 1.0842(5) 0.4168(3) 0.6735(3) 0.0445(11) Uani 1 1 d . . . . .
H10A H 1.032906 0.459780 0.695418 0.053 Uiso 1 1 calc R U . . .
H10B H 1.162777 0.420423 0.697863 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0932(5) 0.4250(3) 0.5850(3) 0.0484(12) Uani 1 1 d . . . . .
H11A H 1.153427 0.464978 0.566624 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1157(4) 0.3360(3) 0.5602(3) 0.0410(10) Uani 1 1 d . . . . .
C13 C 1.0044(4) 0.3026(3) 0.6019(2) 0.0344(9) Uani 1 1 d . . . . .
C14 C 0.9058(4) 0.3579(3) 0.5693(3) 0.0479(11) Uani 1 1 d . . . . .
H14A H 0.840930 0.364062 0.606975 0.057 Uiso 1 1 calc R U . . .
H14B H 0.873872 0.335515 0.520433 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9689(5) 0.4404(3) 0.5552(3) 0.0573(14) Uani 1 1 d . . . . .
H15A H 0.969677 0.454439 0.499498 0.069 Uiso 1 1 calc R U . . .
H15B H 0.930435 0.484970 0.584289 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1117(5) 0.3245(4) 0.4712(3) 0.0630(16) Uani 1 1 d . . . . .
H16A H 1.172825 0.358122 0.447132 0.095 Uiso 1 1 calc R U . . .
H16B H 1.034374 0.341209 0.451768 0.095 Uiso 1 1 calc R U . . .
H16C H 1.125307 0.267084 0.458584 0.095 Uiso 1 1 calc R U . . .
C17 C 1.2317(4) 0.3007(4) 0.5884(3) 0.0575(14) Uani 1 1 d . . . . .
H17A H 1.239733 0.310564 0.644054 0.086 Uiso 1 1 calc R U . . .
H17B H 1.296906 0.326838 0.560915 0.086 Uiso 1 1 calc R U . . .
H17C H 1.233150 0.241855 0.578500 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9818(5) 0.2120(3) 0.5951(3) 0.0529(13) Uani 1 1 d . . . . .
H18A H 0.906407 0.198771 0.619492 0.079 Uiso 1 1 calc R U . . .
H18B H 1.045063 0.182038 0.621015 0.079 Uiso 1 1 calc R U . . .
H18C H 0.979329 0.196624 0.540366 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6266(4) 0.4179(3) 0.7621(2) 0.0340(9) Uani 1 1 d . . . . .
H19A H 0.687930 0.385748 0.734100 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5089(4) 0.4016(3) 0.7230(3) 0.0459(12) Uani 1 1 d . . . . .
H20A H 0.447955 0.436976 0.746319 0.055 Uiso 1 1 calc R U . . .
H20B H 0.485797 0.344151 0.732065 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5146(6) 0.4175(4) 0.6362(3) 0.0651(16) Uani 1 1 d . . . . .
H21A H 0.435103 0.415673 0.614391 0.098 Uiso 1 1 calc R U . . .
H21B H 0.563429 0.375697 0.611462 0.098 Uiso 1 1 calc R U . . .
H21C H 0.549091 0.471385 0.626861 0.098 Uiso 1 1 calc R U . . .
C22 C 0.6603(4) 0.5072(3) 0.7569(2) 0.0345(9) Uani 1 1 d . . . . .
C23 C 0.5978(4) 0.5668(3) 0.7966(3) 0.0456(12) Uani 1 1 d . . . . .
H23A H 0.536208 0.551369 0.830648 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6246(4) 0.6486(3) 0.7868(4) 0.0552(14) Uani 1 1 d . . . . .
H24A H 0.582157 0.688801 0.814879 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7130(5) 0.6720(3) 0.7364(3) 0.0609(15) Uani 1 1 d . . . . .
H25A H 0.729259 0.728184 0.728328 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7774(5) 0.6133(4) 0.6980(3) 0.0581(14) Uani 1 1 d . . . . .
H26A H 0.839330 0.629047 0.664229 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7520(5) 0.5308(3) 0.7085(3) 0.0453(11) Uani 1 1 d . . . . .
H27A H 0.797348 0.490670 0.682485 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6851(4) 0.3175(3) 0.9776(2) 0.0414(11) Uani 1 1 d . . . . .
H28A H 0.606113 0.293554 0.976185 0.062 Uiso 1 1 calc R U . . .
H28B H 0.683589 0.367634 1.008307 0.062 Uiso 1 1 calc R U . . .
H28C H 0.740009 0.278588 1.000952 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.607(3) . ?
P1 N2 1.647(3) . ?
P1 N1 1.653(3) . ?
P1 C28 1.780(4) . ?
P2 O1 1.632(3) . ?
P2 N2 1.730(3) . ?
P2 N1 1.745(3) . ?
O1 C9 1.458(5) . ?
N1 C1 1.490(5) . ?
N2 C5 1.493(5) . ?
N3 C19 1.483(5) . ?
N3 H3 1.00(5) . ?
C1 C2 1.521(6) . ?
C1 C3 1.530(6) . ?
C1 C4 1.537(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.523(7) . ?
C5 C7 1.529(6) . ?
C5 C6 1.530(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.544(6) . ?
C9 C10 1.546(6) . ?
C9 H9A 1.0000 . ?
C10 C11 1.539(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.525(8) . ?
C11 C12 1.543(7) . ?
C11 H11A 1.0000 . ?
C12 C17 1.521(7) . ?
C12 C16 1.550(6) . ?
C12 C13 1.555(6) . ?
C13 C18 1.513(6) . ?
C13 C14 1.548(6) . ?
C14 C15 1.551(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.516(6) . ?
C19 C20 1.523(6) . ?
C19 H19A 1.0000 . ?
C20 C21 1.526(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(6) . ?
C22 C27 1.392(6) . ?
C23 C24 1.386(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
N3 P1 N2 117.55(18) . . ?
N3 P1 N1 115.25(18) . . ?
N2 P1 N1 85.60(16) . . ?
N3 P1 C28 105.2(2) . . ?
N2 P1 C28 115.7(2) . . ?
N1 P1 C28 117.3(2) . . ?
O1 P2 N2 101.01(16) . . ?
O1 P2 N1 103.11(15) . . ?
N2 P2 N1 80.37(16) . . ?
C9 O1 P2 118.6(2) . . ?
C1 N1 P1 131.7(3) . . ?
C1 N1 P2 126.0(2) . . ?
P1 N1 P2 96.60(17) . . ?
C5 N2 P1 133.7(3) . . ?
C5 N2 P2 128.8(3) . . ?
P1 N2 P2 97.40(17) . . ?
C19 N3 P1 122.1(3) . . ?
C19 N3 H3 120(3) . . ?
P1 N3 H3 118(3) . . ?
N1 C1 C2 107.5(3) . . ?
N1 C1 C3 109.1(3) . . ?
C2 C1 C3 109.4(4) . . ?
N1 C1 C4 109.9(3) . . ?
C2 C1 C4 110.0(4) . . ?
C3 C1 C4 110.9(4) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 107.5(4) . . ?
N2 C5 C7 108.6(4) . . ?
C8 C5 C7 110.6(4) . . ?
N2 C5 C6 109.3(3) . . ?
C8 C5 C6 111.0(4) . . ?
C7 C5 C6 109.8(4) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 111.3(3) . . ?
O1 C9 C10 112.2(3) . . ?
C13 C9 C10 103.2(3) . . ?
O1 C9 H9A 110.0 . . ?
C13 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C11 C10 C9 103.7(4) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C15 C11 C10 106.8(4) . . ?
C15 C11 C12 102.5(4) . . ?
C10 C11 C12 101.9(4) . . ?
C15 C11 H11A 114.7 . . ?
C10 C11 H11A 114.7 . . ?
C12 C11 H11A 114.7 . . ?
C17 C12 C11 114.5(4) . . ?
C17 C12 C16 107.3(4) . . ?
C11 C12 C16 112.7(4) . . ?
C17 C12 C13 115.0(4) . . ?
C11 C12 C13 93.9(3) . . ?
C16 C12 C13 113.2(4) . . ?
C18 C13 C9 113.8(4) . . ?
C18 C13 C14 115.1(4) . . ?
C9 C13 C14 107.3(4) . . ?
C18 C13 C12 116.6(4) . . ?
C9 C13 C12 100.0(3) . . ?
C14 C13 C12 102.4(4) . . ?
C13 C14 C15 103.5(4) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C11 C15 C14 103.4(4) . . ?
C11 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C11 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C22 112.2(4) . . ?
N3 C19 C20 109.8(3) . . ?
C22 C19 C20 111.5(3) . . ?
N3 C19 H19A 107.7 . . ?
C22 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.9(4) . . ?
C23 C22 C19 121.4(4) . . ?
C27 C22 C19 119.6(4) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C22 C27 C26 120.3(5) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N2 P2 O1 C9 -147.6(3) . . . . ?
N1 P2 O1 C9 129.9(3) . . . . ?
P1 P2 O1 C9 171.5(2) . . . . ?
N3 P1 N1 C1 86.7(4) . . . . ?
N2 P1 N1 C1 -154.8(4) . . . . ?
C28 P1 N1 C1 -38.1(4) . . . . ?
P2 P1 N1 C1 -153.4(4) . . . . ?
N3 P1 N1 P2 -119.84(18) . . . . ?
N2 P1 N1 P2 -1.38(16) . . . . ?
C28 P1 N1 P2 115.4(2) . . . . ?
O1 P2 N1 C1 -103.9(3) . . . . ?
N2 P2 N1 C1 157.0(3) . . . . ?
P1 P2 N1 C1 155.6(4) . . . . ?
O1 P2 N1 P1 100.50(16) . . . . ?
N2 P2 N1 P1 1.33(16) . . . . ?
N3 P1 N2 C5 -59.3(4) . . . . ?
N1 P1 N2 C5 -175.6(4) . . . . ?
C28 P1 N2 C5 66.1(4) . . . . ?
P2 P1 N2 C5 -177.0(5) . . . . ?
N3 P1 N2 P2 117.65(19) . . . . ?
N1 P1 N2 P2 1.39(16) . . . . ?
C28 P1 N2 P2 -116.9(2) . . . . ?
O1 P2 N2 C5 74.2(3) . . . . ?
N1 P2 N2 C5 175.9(3) . . . . ?
P1 P2 N2 C5 177.2(4) . . . . ?
O1 P2 N2 P1 -102.95(17) . . . . ?
N1 P2 N2 P1 -1.33(16) . . . . ?
N2 P1 N3 C19 -48.9(4) . . . . ?
N1 P1 N3 C19 49.7(4) . . . . ?
C28 P1 N3 C19 -179.4(3) . . . . ?
P2 P1 N3 C19 0.7(4) . . . . ?
P1 N1 C1 C2 -159.5(3) . . . . ?
P2 N1 C1 C2 53.7(4) . . . . ?
P1 N1 C1 C3 -40.9(5) . . . . ?
P2 N1 C1 C3 172.3(3) . . . . ?
P1 N1 C1 C4 80.8(4) . . . . ?
P2 N1 C1 C4 -65.9(4) . . . . ?
P1 N2 C5 C8 -151.6(3) . . . . ?
P2 N2 C5 C8 32.2(5) . . . . ?
P1 N2 C5 C7 -32.0(5) . . . . ?
P2 N2 C5 C7 151.9(3) . . . . ?
P1 N2 C5 C6 87.8(4) . . . . ?
P2 N2 C5 C6 -88.4(4) . . . . ?
P2 O1 C9 C13 140.3(3) . . . . ?
P2 O1 C9 C10 -104.6(4) . . . . ?
O1 C9 C10 C11 -124.3(4) . . . . ?
C13 C9 C10 C11 -4.3(5) . . . . ?
C9 C10 C11 C15 74.8(5) . . . . ?
C9 C10 C11 C12 -32.3(5) . . . . ?
C15 C11 C12 C17 -175.2(4) . . . . ?
C10 C11 C12 C17 -64.8(5) . . . . ?
C15 C11 C12 C16 61.8(5) . . . . ?
C10 C11 C12 C16 172.2(4) . . . . ?
C15 C11 C12 C13 -55.4(4) . . . . ?
C10 C11 C12 C13 55.0(4) . . . . ?
O1 C9 C13 C18 -75.4(5) . . . . ?
C10 C9 C13 C18 164.1(4) . . . . ?
O1 C9 C13 C14 53.2(4) . . . . ?
C10 C9 C13 C14 -67.4(4) . . . . ?
O1 C9 C13 C12 159.6(3) . . . . ?
C10 C9 C13 C12 39.0(4) . . . . ?
C17 C12 C13 C18 -61.2(6) . . . . ?
C11 C12 C13 C18 179.5(4) . . . . ?
C16 C12 C13 C18 62.7(6) . . . . ?
C17 C12 C13 C9 62.0(5) . . . . ?
C11 C12 C13 C9 -57.4(4) . . . . ?
C16 C12 C13 C9 -174.1(4) . . . . ?
C17 C12 C13 C14 172.3(4) . . . . ?
C11 C12 C13 C14 52.9(4) . . . . ?
C16 C12 C13 C14 -63.8(5) . . . . ?
C18 C13 C14 C15 -159.4(4) . . . . ?
C9 C13 C14 C15 72.8(4) . . . . ?
C12 C13 C14 C15 -32.0(4) . . . . ?
C10 C11 C15 C14 -69.3(5) . . . . ?
C12 C11 C15 C14 37.4(5) . . . . ?
C13 C14 C15 C11 -3.0(5) . . . . ?
P1 N3 C19 C22 -97.7(4) . . . . ?
P1 N3 C19 C20 137.8(3) . . . . ?
N3 C19 C20 C21 -170.4(4) . . . . ?
C22 C19 C20 C21 64.7(5) . . . . ?
N3 C19 C22 C23 -55.5(5) . . . . ?
C20 C19 C22 C23 68.1(5) . . . . ?
N3 C19 C22 C27 127.8(4) . . . . ?
C20 C19 C22 C27 -108.6(5) . . . . ?
C27 C22 C23 C24 1.3(7) . . . . ?
C19 C22 C23 C24 -175.4(4) . . . . ?
C22 C23 C24 C25 1.0(8) . . . . ?
C23 C24 C25 C26 -2.4(8) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C23 C22 C27 C26 -2.3(7) . . . . ?
C19 C22 C27 C26 174.5(4) . . . . ?
C25 C26 C27 C22 1.0(7) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7RS
_database_code_depnum_ccdc_archive 'CCDC 2105712'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP547B
_cambridge_data_id               DW_K3_0084B
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT242_7RS                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE:  atoms C1(A) and C5(A) are quaternary C atoms in a t-butyl group.
The three attached methyl groups show typical elongated ellipsoids consistent
with rotational displacement. Hence, U(eq) for the quaternary atom is small
compared to its neighbours.
;
_vrf_PLAT340_7RS                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0105 Ang.  
RESPONSE: the C-C bonds with the largest standard uncertainty (therefore
pulling up the average) are associated with the t-butyl groups, which show
elongated ellipsoids. Most of the other C-C bonds have su around 
0.007-0.009 angstrom.
;
_vrf_PLAT910_7RS                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H47 N3 O P2'
_chemical_formula_sum            'C27 H47 N3 O P2'
_chemical_formula_weight         491.61
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.5482(2)
_cell_length_b                   12.0125(3)
_cell_length_c                   13.2604(4)
_cell_angle_alpha                103.8986(9)
_cell_angle_beta                 90.8396(8)
_cell_angle_gamma                94.8447(15)
_cell_volume                     1470.17(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    15151
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15471
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.850
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_point_group_measured_fraction_full 0.808
_reflns_number_total             10018
_reflns_number_gt                8123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_max     0.526
_reflns_Friedel_fraction_full    0.622

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.07      98    104     94.2     3.14    138.95   44.20  0.0382  0.0252
 3.07 - 2.10     230    230    100.0     3.77     82.77   46.62  0.0285  0.0192
 2.10 - 1.67     322    322    100.0     3.82     46.74   42.39  0.0298  0.0203
 1.67 - 1.46     328    328    100.0     3.77     33.16   38.32  0.0331  0.0211
 1.46 - 1.32     349    349    100.0     3.69     25.23   33.12  0.0374  0.0234
 1.32 - 1.23     316    316    100.0     3.63     24.90   31.56  0.0342  0.0257
 1.23 - 1.16     328    328    100.0     3.35     18.96   27.31  0.0428  0.0304
 1.16 - 1.10     331    331    100.0     3.03     15.68   23.12  0.0472  0.0360
 1.10 - 1.05     345    346     99.7     2.55     10.88   17.73  0.0613  0.0477
 1.05 - 1.01     337    337    100.0     2.58      7.84   14.98  0.0705  0.0559
 1.01 - 0.98     270    271     99.6     2.17      5.64   11.33  0.0940  0.0797
 0.98 - 0.95     324    326     99.4     1.92      5.87   10.29  0.0957  0.0857
 0.95 - 0.92     367    369     99.5     1.75      4.52    8.39  0.0946  0.1079
 0.92 - 0.89     417    417    100.0     1.58      3.95    6.80  0.1240  0.1303
 0.89 - 0.87     291    291    100.0     1.56      4.15    6.42  0.1456  0.1355
 0.87 - 0.85     349    352     99.1     1.51      3.65    5.38  0.1376  0.1667
 0.85 - 0.83     376    376    100.0     1.44      3.49    4.87  0.1482  0.1756
 0.83 - 0.82     190    191     99.5     1.43      2.74    4.32  0.1859  0.2233
 0.82 - 0.80     416    421     98.8     1.32      3.12    4.27  0.1997  0.2153
 0.80 - 0.79     204    236     86.4     1.16      2.33    3.18  0.2717  0.2782
 0.79 - 0.77     314    480     65.4     0.85      2.19    3.25  0.2086  0.3011
#-------------------------------------------------------------------------------
 0.87 - 0.77    1849   2056     89.9     1.26      3.01    4.31  0.1709  0.2116
  Inf - 0.77    6502   6721     96.7     2.31     16.39   17.34  0.0387  0.0410
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The structure is refined in space group P1 with Z' = 2. The two molecules in
the asymmetric unit are related by an approximate inversion centre, so the 
structure approximates P-1 with Z' = 1. However, this is not consistent with
the known enantiopure bornyl groups. In P1, the bornyl groups are ordered.

The C19-C20 linkage in both independent molecules is modelled as disordered
with two components. For a given molecule, the two components correspond to
opposite enantiomers (R or S configuration at C19). Hence, either enantiomer
can occupy either of the independent sites. SAME restraints are applied to
control the geometry in this region, and ISOR restraints are applied to the
C and N atoms.

In one of the independent molecules, the free variable representing the site
occupancy factor of C21/C22 refines to 0.724(14). This corresponds to the R
configuration at C20. Hence, the R:S ratio on this molecular site is ca
0.72:0.28. For the other molecular site, the site occupancy factor of 
C21A/C22A refines to 0.690(14). This corresponds to R:S = 0.31:0.69 at C20A.
The refined values are identical within the uncertainty, so the overall
composition of the crystal is consistent with a 50:50 racemic compound.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+1.0164P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.018(4)
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_abs_structure_details 
;
Flack x determined using 2665 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         10018
_refine_ls_number_parameters     652
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051

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 0.01787(12) 0.13524(10) 0.59420(10) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.03626(12) 0.30611(10) 0.75897(10) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.1277(5) 0.4193(3) 0.7390(3) 0.0500(11) Uani 1 1 d . . . . .
N1 N -0.0608(5) 0.2605(4) 0.6457(4) 0.0373(11) Uani 1 1 d . . . . .
N2 N 0.1294(5) 0.1933(4) 0.7015(4) 0.0371(11) Uani 1 1 d . . . . .
C1 C -0.1906(6) 0.3006(5) 0.6128(5) 0.0490(16) Uani 1 1 d . . . . .
C2 C -0.2719(11) 0.2034(8) 0.5349(11) 0.161(6) Uani 1 1 d . . . . .
H2A H -0.360079 0.229458 0.514276 0.242 Uiso 1 1 calc R U . . .
H2B H -0.292813 0.138203 0.566370 0.242 Uiso 1 1 calc R U . . .
H2C H -0.215633 0.179422 0.473547 0.242 Uiso 1 1 calc R U . . .
C3 C -0.2719(10) 0.3489(13) 0.7013(8) 0.147(5) Uani 1 1 d . . . . .
H3A H -0.348219 0.388153 0.678795 0.220 Uiso 1 1 calc R U . . .
H3B H -0.210895 0.404300 0.753347 0.220 Uiso 1 1 calc R U . . .
H3C H -0.311791 0.287107 0.731749 0.220 Uiso 1 1 calc R U . . .
C4 C -0.1482(11) 0.3954(9) 0.5588(10) 0.128(4) Uani 1 1 d . . . . .
H4A H -0.225970 0.403547 0.512776 0.191 Uiso 1 1 calc R U . . .
H4B H -0.065342 0.375840 0.517709 0.191 Uiso 1 1 calc R U . . .
H4C H -0.125893 0.468118 0.610895 0.191 Uiso 1 1 calc R U . . .
C5 C 0.2108(6) 0.1254(5) 0.7571(6) 0.0496(16) Uani 1 1 d . . . . .
C6 C 0.1116(7) 0.0509(6) 0.8105(6) 0.0591(16) Uani 1 1 d . . . . .
H6A H 0.165993 -0.001346 0.838249 0.089 Uiso 1 1 calc R U . . .
H6B H 0.040052 0.005953 0.759791 0.089 Uiso 1 1 calc R U . . .
H6C H 0.065565 0.100955 0.867488 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3087(9) 0.2046(7) 0.8375(7) 0.084(3) Uani 1 1 d . . . . .
H7A H 0.366282 0.158999 0.871057 0.126 Uiso 1 1 calc R U . . .
H7B H 0.253882 0.252811 0.889886 0.126 Uiso 1 1 calc R U . . .
H7C H 0.369980 0.253726 0.804193 0.126 Uiso 1 1 calc R U . . .
C8 C 0.2928(7) 0.0436(6) 0.6755(7) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.346785 -0.003374 0.710074 0.116 Uiso 1 1 calc R U . . .
H8B H 0.357245 0.089068 0.640796 0.116 Uiso 1 1 calc R U . . .
H8C H 0.226436 -0.006798 0.623826 0.116 Uiso 1 1 calc R U . . .
C9 C 0.1689(6) 0.5155(5) 0.8259(5) 0.0402(14) Uani 1 1 d . . . . .
H9 H 0.191219 0.485909 0.888044 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0598(6) 0.6060(5) 0.8551(5) 0.0545(14) Uani 1 1 d . . . . .
H10A H -0.023106 0.586424 0.806437 0.065 Uiso 1 1 calc R U . . .
H10B H 0.028334 0.612010 0.926880 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1430(6) 0.7179(5) 0.8456(5) 0.0537(14) Uani 1 1 d . . . . .
H11 H 0.104058 0.790011 0.884549 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2945(6) 0.7014(5) 0.8826(5) 0.0420(14) Uani 1 1 d . . . . .
C13 C 0.2985(6) 0.5852(5) 0.8003(5) 0.0431(14) Uani 1 1 d . . . . .
C14 C 0.2632(7) 0.6186(5) 0.6988(5) 0.0537(15) Uani 1 1 d . . . . .
H14A H 0.348651 0.651480 0.671128 0.064 Uiso 1 1 calc R U . . .
H14B H 0.221687 0.550704 0.645635 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1575(7) 0.7081(6) 0.7280(5) 0.0647(17) Uani 1 1 d . . . . .
H15A H 0.066477 0.681505 0.689547 0.078 Uiso 1 1 calc R U . . .
H15B H 0.193669 0.782561 0.714420 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4038(8) 0.7976(6) 0.8693(7) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.397497 0.805965 0.797662 0.103 Uiso 1 1 calc R U . . .
H16B H 0.498184 0.777985 0.884185 0.103 Uiso 1 1 calc R U . . .
H16C H 0.385358 0.870138 0.917397 0.103 Uiso 1 1 calc R U . . .
C17 C 0.3047(7) 0.6933(6) 0.9943(5) 0.0670(17) Uani 1 1 d . . . . .
H17A H 0.232898 0.634662 1.005589 0.100 Uiso 1 1 calc R U . . .
H17B H 0.289539 0.767967 1.040399 0.100 Uiso 1 1 calc R U . . .
H17C H 0.398167 0.671985 1.009366 0.100 Uiso 1 1 calc R U . . .
C18 C 0.4322(6) 0.5264(6) 0.7994(6) 0.0690(19) Uani 1 1 d . . . . .
H18A H 0.510004 0.573786 0.778670 0.103 Uiso 1 1 calc R U . . .
H18B H 0.420420 0.450957 0.749916 0.103 Uiso 1 1 calc R U . . .
H18C H 0.453148 0.516410 0.869112 0.103 Uiso 1 1 calc R U . . .
N3 N 0.1043(5) 0.1595(4) 0.4937(4) 0.0569(15) Uani 0.724(14) 1 d D . P A 1
H3N H 0.105514 0.101132 0.439084 0.068 Uiso 0.724(14) 1 calc R U P A 1
C19 C 0.1806(9) 0.2706(6) 0.4865(7) 0.046(3) Uani 0.724(14) 1 d D U P A 1
H19A H 0.197597 0.321936 0.556860 0.055 Uiso 0.724(14) 1 calc R U P A 1
H19B H 0.123065 0.309393 0.444962 0.055 Uiso 0.724(14) 1 calc R U P A 1
C20 C 0.3208(7) 0.2471(6) 0.4350(5) 0.037(2) Uani 0.724(14) 1 d D U P A 1
H20 H 0.374248 0.198002 0.470029 0.044 Uiso 0.724(14) 1 calc R U P A 1
C21 C 0.4037(7) 0.3653(5) 0.4438(5) 0.063(2) Uani 0.724(14) 1 d D . P A 1
H21A H 0.494788 0.354009 0.411532 0.094 Uiso 0.724(14) 1 calc R U P A 1
H21B H 0.350149 0.411543 0.408185 0.094 Uiso 0.724(14) 1 calc R U P A 1
H21C H 0.418893 0.405328 0.517268 0.094 Uiso 0.724(14) 1 calc R U P A 1
C22 C 0.2908(7) 0.1877(5) 0.3191(4) 0.0508(17) Uani 0.724(14) 1 d D . P A 1
N3' N 0.1043(5) 0.1595(4) 0.4937(4) 0.0569(15) Uani 0.276(14) 1 d D . P A 2
H3N' H 0.068174 0.130504 0.430509 0.068 Uiso 0.276(14) 1 calc R U P A 2
C19' C 0.2452(18) 0.2310(19) 0.5086(12) 0.058(8) Uani 0.276(14) 1 d D U P A 2
H19C H 0.322268 0.181663 0.512059 0.070 Uiso 0.276(14) 1 calc R U P A 2
H19D H 0.248075 0.291798 0.574130 0.070 Uiso 0.276(14) 1 calc R U P A 2
C20' C 0.2624(13) 0.2850(10) 0.4162(9) 0.038(6) Uani 0.276(14) 1 d D U P A 2
H20' H 0.180652 0.327882 0.404689 0.046 Uiso 0.276(14) 1 calc R U P A 2
C21' C 0.4037(7) 0.3653(5) 0.4438(5) 0.063(2) Uani 0.276(14) 1 d D . P A 2
H21D H 0.423827 0.404308 0.387963 0.094 Uiso 0.276(14) 1 calc R U P A 2
H21E H 0.394442 0.422808 0.509111 0.094 Uiso 0.276(14) 1 calc R U P A 2
H21F H 0.480828 0.318714 0.451519 0.094 Uiso 0.276(14) 1 calc R U P A 2
C22' C 0.2908(7) 0.1877(5) 0.3191(4) 0.0508(17) Uani 0.276(14) 1 d D . P A 2
C23 C 0.3406(9) 0.0827(6) 0.2851(6) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.387491 0.051212 0.334009 0.079 Uiso 1 1 calc R U . A 1
C24 C 0.3268(9) 0.0214(7) 0.1859(7) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.363173 -0.051623 0.166606 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2613(9) 0.0629(7) 0.1132(7) 0.074(2) Uani 1 1 d . . . . .
H25 H 0.250531 0.018711 0.043304 0.088 Uiso 1 1 calc R U . . .
C26 C 0.2105(9) 0.1694(9) 0.1410(7) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.165816 0.199893 0.090427 0.094 Uiso 1 1 calc R U . . .
C27 C 0.2254(8) 0.2328(7) 0.2452(7) 0.069(2) Uani 1 1 d . . . . .
H27 H 0.190711 0.306435 0.265131 0.082 Uiso 1 1 calc R U . A 1
P1A P 0.99217(13) 0.86042(11) 0.35919(10) 0.0383(4) Uani 1 1 d . . . . .
P2A P 0.96151(13) 0.69692(11) 0.18960(10) 0.0365(4) Uani 1 1 d . . . . .
O1A O 0.8372(4) 0.5958(3) 0.1976(3) 0.0518(11) Uani 1 1 d . . . . .
N1A N 0.8840(5) 0.8168(4) 0.2483(4) 0.0399(11) Uani 1 1 d . . . . .
N2A N 1.0523(5) 0.7293(4) 0.3051(4) 0.0433(12) Uani 1 1 d . . . . .
C1A C 0.8034(6) 0.8894(5) 0.1995(6) 0.0497(16) Uani 1 1 d . . . . .
C2A C 0.6972(12) 0.8165(9) 0.1213(10) 0.126(4) Uani 1 1 d . . . . .
H2D H 0.647046 0.865900 0.087023 0.190 Uiso 1 1 calc R U . . .
H2E H 0.629973 0.773990 0.156629 0.190 Uiso 1 1 calc R U . . .
H2F H 0.745351 0.761879 0.069244 0.190 Uiso 1 1 calc R U . . .
C3A C 0.7267(16) 0.9700(12) 0.2797(10) 0.170(7) Uani 1 1 d . . . . .
H3D H 0.794762 1.027089 0.324327 0.255 Uiso 1 1 calc R U . . .
H3E H 0.673203 0.926212 0.322155 0.255 Uiso 1 1 calc R U . . .
H3F H 0.662205 1.009394 0.245026 0.255 Uiso 1 1 calc R U . . .
C4A C 0.9051(11) 0.9604(10) 0.1456(11) 0.135(5) Uani 1 1 d . . . . .
H4D H 0.958941 1.020817 0.198200 0.202 Uiso 1 1 calc R U . . .
H4E H 0.851622 0.995655 0.099858 0.202 Uiso 1 1 calc R U . . .
H4F H 0.969809 0.909966 0.104455 0.202 Uiso 1 1 calc R U . . .
C5A C 1.1833(7) 0.6841(6) 0.3344(6) 0.0536(17) Uani 1 1 d . . . . .
C6A C 1.3092(7) 0.7632(8) 0.3183(10) 0.106(3) Uani 1 1 d . . . . .
H6D H 1.304635 0.773599 0.247292 0.160 Uiso 1 1 calc R U . . .
H6E H 1.396069 0.728902 0.329181 0.160 Uiso 1 1 calc R U . . .
H6F H 1.308237 0.838035 0.368002 0.160 Uiso 1 1 calc R U . . .
C7A C 1.1969(9) 0.5656(7) 0.2603(8) 0.104(3) Uani 1 1 d . . . . .
H7D H 1.200254 0.573734 0.188563 0.155 Uiso 1 1 calc R U . . .
H7E H 1.115663 0.512547 0.266847 0.155 Uiso 1 1 calc R U . . .
H7F H 1.283386 0.535141 0.278318 0.155 Uiso 1 1 calc R U . . .
C8A C 1.1756(10) 0.6681(13) 0.4403(8) 0.145(6) Uani 1 1 d . . . . .
H8D H 1.264245 0.642052 0.460100 0.218 Uiso 1 1 calc R U . . .
H8E H 1.098016 0.610252 0.443289 0.218 Uiso 1 1 calc R U . . .
H8F H 1.159436 0.741290 0.488424 0.218 Uiso 1 1 calc R U . . .
C9A C 0.8300(7) 0.4864(5) 0.1238(5) 0.0468(15) Uani 1 1 d . . . . .
H9A H 0.927391 0.462272 0.112734 0.056 Uiso 1 1 calc R U . . .
C10A C 0.7585(7) 0.4795(5) 0.0167(4) 0.0567(15) Uani 1 1 d . . . . .
H10C H 0.719924 0.552936 0.014896 0.068 Uiso 1 1 calc R U . . .
H10D H 0.825330 0.460257 -0.039907 0.068 Uiso 1 1 calc R U . . .
C11A C 0.6405(6) 0.3821(5) 0.0081(4) 0.0498(13) Uani 1 1 d . . . . .
H11A H 0.605929 0.345024 -0.064751 0.060 Uiso 1 1 calc R U . . .
C12A C 0.7073(6) 0.3001(5) 0.0641(5) 0.0422(14) Uani 1 1 d . . . . .
C13A C 0.7406(6) 0.3944(5) 0.1659(5) 0.0487(15) Uani 1 1 d . . . . .
C14A C 0.5959(6) 0.4420(6) 0.1885(5) 0.0574(16) Uani 1 1 d . . . . .
H14C H 0.539201 0.397256 0.229637 0.069 Uiso 1 1 calc R U . . .
H14D H 0.607312 0.523879 0.227232 0.069 Uiso 1 1 calc R U . . .
C15A C 0.5259(6) 0.4289(6) 0.0808(5) 0.0616(15) Uani 1 1 d . . . . .
H15C H 0.440368 0.374201 0.070183 0.074 Uiso 1 1 calc R U . . .
H15D H 0.500814 0.503961 0.070810 0.074 Uiso 1 1 calc R U . . .
C16A C 0.6051(8) 0.1992(6) 0.0772(6) 0.0588(18) Uani 1 1 d . . . . .
H16D H 0.527078 0.229136 0.119559 0.088 Uiso 1 1 calc R U . . .
H16E H 0.654690 0.149579 0.111581 0.088 Uiso 1 1 calc R U . . .
H16F H 0.568262 0.154627 0.008699 0.088 Uiso 1 1 calc R U . . .
C17A C 0.8358(6) 0.2468(5) 0.0119(5) 0.0624(16) Uani 1 1 d . . . . .
H17D H 0.905198 0.308153 0.002583 0.094 Uiso 1 1 calc R U . . .
H17E H 0.807010 0.195972 -0.056032 0.094 Uiso 1 1 calc R U . . .
H17F H 0.877520 0.202297 0.055670 0.094 Uiso 1 1 calc R U . . .
C18A C 0.8105(8) 0.3622(7) 0.2557(5) 0.071(2) Uani 1 1 d . . . . .
H18D H 0.751254 0.301030 0.275844 0.106 Uiso 1 1 calc R U . . .
H18E H 0.823741 0.429751 0.314600 0.106 Uiso 1 1 calc R U . . .
H18F H 0.902144 0.334823 0.235140 0.106 Uiso 1 1 calc R U . . .
N3A N 0.8963(6) 0.8412(5) 0.4571(4) 0.0642(17) Uani 0.690(14) 1 d D . P B 1
H3NA H 0.891130 0.900802 0.510075 0.077 Uiso 0.690(14) 1 calc R U P B 1
C19A C 0.8175(8) 0.7298(6) 0.4624(7) 0.042(3) Uani 0.690(14) 1 d D U P B 1
H19E H 0.873691 0.689229 0.503213 0.051 Uiso 0.690(14) 1 calc R U P B 1
H19F H 0.800178 0.679720 0.391487 0.051 Uiso 0.690(14) 1 calc R U P B 1
C20A C 0.6783(8) 0.7544(6) 0.5136(6) 0.041(3) Uani 0.690(14) 1 d D U P B 1
H20A H 0.626299 0.804924 0.479255 0.049 Uiso 0.690(14) 1 calc R U P B 1
C21A C 0.5923(6) 0.6359(5) 0.5032(5) 0.0577(19) Uani 0.690(14) 1 d D . P B 1
H21G H 0.501300 0.647914 0.535375 0.087 Uiso 0.690(14) 1 calc R U P B 1
H21H H 0.576988 0.596962 0.429457 0.087 Uiso 0.690(14) 1 calc R U P B 1
H21I H 0.644448 0.588194 0.538163 0.087 Uiso 0.690(14) 1 calc R U P B 1
C22A C 0.7075(7) 0.8117(6) 0.6307(4) 0.0538(18) Uani 0.690(14) 1 d D . P B 1
N3B N 0.8963(6) 0.8412(5) 0.4571(4) 0.0642(17) Uani 0.310(14) 1 d D . P B 2
H3NB H 0.932376 0.867523 0.520661 0.077 Uiso 0.310(14) 1 calc R U P B 2
C19B C 0.7481(13) 0.7799(15) 0.4428(10) 0.045(6) Uani 0.310(14) 1 d D U P B 2
H19G H 0.677129 0.836253 0.447255 0.054 Uiso 0.310(14) 1 calc R U P B 2
H19H H 0.736182 0.724101 0.374243 0.054 Uiso 0.310(14) 1 calc R U P B 2
C20B C 0.7317(13) 0.7180(10) 0.5301(9) 0.046(6) Uani 0.310(14) 1 d D U P B 2
H20B H 0.814857 0.675150 0.538005 0.055 Uiso 0.310(14) 1 calc R U P B 2
C21B C 0.5923(6) 0.6359(5) 0.5032(5) 0.0577(19) Uani 0.310(14) 1 d D . P B 2
H21J H 0.576695 0.593687 0.557354 0.087 Uiso 0.310(14) 1 calc R U P B 2
H21K H 0.512943 0.681586 0.499386 0.087 Uiso 0.310(14) 1 calc R U P B 2
H21L H 0.600280 0.581118 0.436038 0.087 Uiso 0.310(14) 1 calc R U P B 2
C22B C 0.7075(7) 0.8117(6) 0.6307(4) 0.0538(18) Uani 0.310(14) 1 d D . P B 2
C23A C 0.6686(8) 0.9188(6) 0.6632(6) 0.0609(19) Uani 1 1 d . . . . .
H23A H 0.630583 0.954937 0.613935 0.073 Uiso 1 1 calc R U . B 1
C24A C 0.6827(9) 0.9785(6) 0.7678(6) 0.065(2) Uani 1 1 d . . . . .
H24A H 0.650108 1.052844 0.788998 0.079 Uiso 1 1 calc R U . . .
C25A C 0.7427(7) 0.9310(7) 0.8396(6) 0.0579(19) Uani 1 1 d . . . . .
H25A H 0.754356 0.972474 0.910281 0.070 Uiso 1 1 calc R U . . .
C26A C 0.7856(7) 0.8232(6) 0.8083(6) 0.0602(18) Uani 1 1 d . . . . .
H26A H 0.827274 0.788112 0.856890 0.072 Uiso 1 1 calc R U . . .
C27A C 0.7675(8) 0.7651(6) 0.7038(7) 0.066(2) Uani 1 1 d . . . . .
H27A H 0.798093 0.690096 0.682385 0.080 Uiso 1 1 calc R U . B 1


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.649(5) . ?
P1 N3' 1.649(5) . ?
P1 N2 1.731(5) . ?
P1 N1 1.734(5) . ?
P2 O1 1.631(4) . ?
P2 N1 1.701(5) . ?
P2 N2 1.713(5) . ?
O1 C9 1.445(7) . ?
N1 C1 1.465(7) . ?
N2 C5 1.482(7) . ?
C1 C3 1.447(10) . ?
C1 C2 1.509(10) . ?
C1 C4 1.515(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.500(9) . ?
C5 C6 1.543(9) . ?
C5 C8 1.548(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.523(8) . ?
C9 C10 1.554(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.536(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.544(9) . ?
C11 C12 1.565(8) . ?
C11 H11 1.0000 . ?
C12 C17 1.510(9) . ?
C12 C16 1.534(9) . ?
C12 C13 1.555(8) . ?
C13 C18 1.509(8) . ?
C13 C14 1.535(8) . ?
C14 C15 1.522(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 C19 1.490(6) . ?
N3 H3N 0.8800 . ?
C19 C20 1.528(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.542(7) . ?
C20 C21 1.544(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.362(9) . ?
C22 C27 1.392(11) . ?
N3' C19' 1.518(10) . ?
N3' H3N' 0.8800 . ?
C19' C20' 1.523(10) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C22' 1.561(10) . ?
C20' C21' 1.575(9) . ?
C20' H20' 1.0000 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23 1.362(9) . ?
C22' C27 1.392(11) . ?
C23 C24 1.342(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
P1A N3A 1.649(5) . ?
P1A N3B 1.649(5) . ?
P1A N2A 1.717(5) . ?
P1A N1A 1.731(5) . ?
P2A O1A 1.648(4) . ?
P2A N2A 1.693(5) . ?
P2A N1A 1.698(5) . ?
O1A C9A 1.433(7) . ?
N1A C1A 1.464(8) . ?
N2A C5A 1.488(8) . ?
C1A C3A 1.501(12) . ?
C1A C2A 1.501(11) . ?
C1A C4A 1.534(12) . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C5A C8A 1.465(11) . ?
C5A C6A 1.518(10) . ?
C5A C7A 1.539(11) . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A C10A 1.547(8) . ?
C9A C13A 1.553(8) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.537(7) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C15A 1.522(8) . ?
C11A C12A 1.541(8) . ?
C11A H11A 1.0000 . ?
C12A C17A 1.529(8) . ?
C12A C16A 1.535(9) . ?
C12A C13A 1.548(9) . ?
C13A C18A 1.501(9) . ?
C13A C14A 1.546(9) . ?
C14A C15A 1.536(9) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
N3A C19A 1.496(7) . ?
N3A H3NA 0.8800 . ?
C19A C20A 1.520(8) . ?
C19A H19E 0.9900 . ?
C19A H19F 0.9900 . ?
C20A C22A 1.551(8) . ?
C20A C21A 1.557(7) . ?
C20A H20A 1.0000 . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A C23A 1.341(9) . ?
C22A C27A 1.370(11) . ?
N3B C19B 1.526(9) . ?
N3B H3NB 0.8800 . ?
C19B C20B 1.522(10) . ?
C19B H19G 0.9900 . ?
C19B H19H 0.9900 . ?
C20B C22B 1.560(10) . ?
C20B C21B 1.571(9) . ?
C20B H20B 1.0000 . ?
C21B H21J 0.9800 . ?
C21B H21K 0.9800 . ?
C21B H21L 0.9800 . ?
C22B C23A 1.341(9) . ?
C22B C27A 1.370(11) . ?
C23A C24A 1.399(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.364(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.361(10) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.394(10) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?

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
N3 P1 N2 105.4(3) . . ?
N3' P1 N2 105.4(3) . . ?
N3 P1 N1 105.6(3) . . ?
N3' P1 N1 105.6(3) . . ?
N2 P1 N1 80.3(2) . . ?
O1 P2 N1 101.2(2) . . ?
O1 P2 N2 104.3(2) . . ?
N1 P2 N2 81.7(2) . . ?
C9 O1 P2 119.6(4) . . ?
C1 N1 P2 130.1(4) . . ?
C1 N1 P1 130.0(4) . . ?
P2 N1 P1 98.7(2) . . ?
C5 N2 P2 125.5(4) . . ?
C5 N2 P1 124.8(4) . . ?
P2 N2 P1 98.3(2) . . ?
C3 C1 N1 111.1(6) . . ?
C3 C1 C2 112.9(9) . . ?
N1 C1 C2 109.3(5) . . ?
C3 C1 C4 108.0(8) . . ?
N1 C1 C4 107.2(6) . . ?
C2 C1 C4 108.1(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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.9(5) . . ?
N2 C5 C6 110.7(5) . . ?
C7 C5 C6 109.2(6) . . ?
N2 C5 C8 107.7(6) . . ?
C7 C5 C8 111.2(6) . . ?
C6 C5 C8 108.0(5) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 110.2(5) . . ?
O1 C9 C10 115.5(5) . . ?
C13 C9 C10 103.5(4) . . ?
O1 C9 H9 109.2 . . ?
C13 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C11 C10 C9 102.9(4) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C15 106.1(5) . . ?
C10 C11 C12 102.0(4) . . ?
C15 C11 C12 103.2(5) . . ?
C10 C11 H11 114.7 . . ?
C15 C11 H11 114.7 . . ?
C12 C11 H11 114.7 . . ?
C17 C12 C16 107.9(6) . . ?
C17 C12 C13 115.0(5) . . ?
C16 C12 C13 114.8(5) . . ?
C17 C12 C11 113.7(5) . . ?
C16 C12 C11 112.6(5) . . ?
C13 C12 C11 92.4(4) . . ?
C18 C13 C9 113.8(5) . . ?
C18 C13 C14 114.6(5) . . ?
C9 C13 C14 107.0(5) . . ?
C18 C13 C12 116.1(5) . . ?
C9 C13 C12 101.8(4) . . ?
C14 C13 C12 102.2(5) . . ?
C15 C14 C13 105.0(5) . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C11 102.4(5) . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C11 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N3 P1 126.4(4) . . ?
C19 N3 H3N 116.8 . . ?
P1 N3 H3N 116.8 . . ?
N3 C19 C20 109.3(5) . . ?
N3 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N3 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C22 108.5(6) . . ?
C19 C20 C21 106.9(5) . . ?
C22 C20 C21 109.0(5) . . ?
C19 C20 H20 110.8 . . ?
C22 C20 H20 110.8 . . ?
C21 C20 H20 110.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.0(6) . . ?
C23 C22 C20 116.0(6) . . ?
C27 C22 C20 126.9(6) . . ?
C19' N3' P1 121.0(6) . . ?
C19' N3' H3N' 119.5 . . ?
P1 N3' H3N' 119.5 . . ?
N3' C19' C20' 107.5(9) . . ?
N3' C19' H19C 110.2 . . ?
C20' C19' H19C 110.2 . . ?
N3' C19' H19D 110.2 . . ?
C20' C19' H19D 110.2 . . ?
H19C C19' H19D 108.5 . . ?
C19' C20' C22' 107.9(11) . . ?
C19' C20' C21' 103.5(8) . . ?
C22' C20' C21' 106.4(7) . . ?
C19' C20' H20' 112.8 . . ?
C22' C20' H20' 112.8 . . ?
C21' C20' H20' 112.8 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23 C22' C27 117.0(6) . . ?
C23 C22' C20' 145.6(9) . . ?
C27 C22' C20' 97.1(8) . . ?
C24 C23 C22 123.4(8) . . ?
C24 C23 C22' 123.4(8) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.6(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.3(7) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22' C27 C26 120.2(7) . . ?
C22 C27 C26 120.2(7) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N3A P1A N2A 105.8(3) . . ?
N3B P1A N2A 105.8(3) . . ?
N3A P1A N1A 106.7(3) . . ?
N3B P1A N1A 106.7(3) . . ?
N2A P1A N1A 79.7(2) . . ?
O1A P2A N2A 105.6(3) . . ?
O1A P2A N1A 100.6(2) . . ?
N2A P2A N1A 81.3(2) . . ?
C9A O1A P2A 119.6(4) . . ?
C1A N1A P2A 128.0(4) . . ?
C1A N1A P1A 127.2(4) . . ?
P2A N1A P1A 98.6(2) . . ?
C5A N2A P2A 129.4(5) . . ?
C5A N2A P1A 127.4(4) . . ?
P2A N2A P1A 99.4(3) . . ?
N1A C1A C3A 110.5(7) . . ?
N1A C1A C2A 110.4(6) . . ?
C3A C1A C2A 108.4(9) . . ?
N1A C1A C4A 108.9(6) . . ?
C3A C1A C4A 108.9(10) . . ?
C2A C1A C4A 109.8(9) . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1A C3A H3D 109.5 . . ?
C1A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1A C4A H4D 109.5 . . ?
C1A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
C8A C5A N2A 110.1(6) . . ?
C8A C5A C6A 113.9(8) . . ?
N2A C5A C6A 109.1(5) . . ?
C8A C5A C7A 107.9(8) . . ?
N2A C5A C7A 108.6(6) . . ?
C6A C5A C7A 107.0(7) . . ?
C5A C6A H6D 109.5 . . ?
C5A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5A C7A H7D 109.5 . . ?
C5A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5A C8A H8D 109.5 . . ?
C5A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
O1A C9A C10A 116.5(5) . . ?
O1A C9A C13A 110.2(5) . . ?
C10A C9A C13A 103.7(4) . . ?
O1A C9A H9A 108.7 . . ?
C10A C9A H9A 108.7 . . ?
C13A C9A H9A 108.7 . . ?
C11A C10A C9A 102.8(4) . . ?
C11A C10A H10C 111.2 . . ?
C9A C10A H10C 111.2 . . ?
C11A C10A H10D 111.2 . . ?
C9A C10A H10D 111.2 . . ?
H10C C10A H10D 109.1 . . ?
C15A C11A C10A 107.7(5) . . ?
C15A C11A C12A 103.0(5) . . ?
C10A C11A C12A 102.5(4) . . ?
C15A C11A H11A 114.1 . . ?
C10A C11A H11A 114.1 . . ?
C12A C11A H11A 114.1 . . ?
C17A C12A C16A 106.3(5) . . ?
C17A C12A C11A 114.5(5) . . ?
C16A C12A C11A 113.7(5) . . ?
C17A C12A C13A 114.8(5) . . ?
C16A C12A C13A 113.8(5) . . ?
C11A C12A C13A 93.8(4) . . ?
C18A C13A C14A 114.9(6) . . ?
C18A C13A C12A 118.5(6) . . ?
C14A C13A C12A 101.8(5) . . ?
C18A C13A C9A 113.6(5) . . ?
C14A C13A C9A 105.5(5) . . ?
C12A C13A C9A 100.5(5) . . ?
C15A C14A C13A 104.7(5) . . ?
C15A C14A H14C 110.8 . . ?
C13A C14A H14C 110.8 . . ?
C15A C14A H14D 110.8 . . ?
C13A C14A H14D 110.8 . . ?
H14C C14A H14D 108.9 . . ?
C11A C15A C14A 102.4(5) . . ?
C11A C15A H15C 111.3 . . ?
C14A C15A H15C 111.3 . . ?
C11A C15A H15D 111.3 . . ?
C14A C15A H15D 111.3 . . ?
H15C C15A H15D 109.2 . . ?
C12A C16A H16D 109.5 . . ?
C12A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C12A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C19A N3A P1A 124.8(5) . . ?
C19A N3A H3NA 117.6 . . ?
P1A N3A H3NA 117.6 . . ?
N3A C19A C20A 109.1(6) . . ?
N3A C19A H19E 109.9 . . ?
C20A C19A H19E 109.9 . . ?
N3A C19A H19F 109.9 . . ?
C20A C19A H19F 109.9 . . ?
H19E C19A H19F 108.3 . . ?
C19A C20A C22A 108.9(6) . . ?
C19A C20A C21A 106.8(5) . . ?
C22A C20A C21A 108.6(5) . . ?
C19A C20A H20A 110.8 . . ?
C22A C20A H20A 110.8 . . ?
C21A C20A H20A 110.8 . . ?
C20A C21A H21G 109.5 . . ?
C20A C21A H21H 109.5 . . ?
H21G C21A H21H 109.5 . . ?
C20A C21A H21I 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C23A C22A C27A 117.0(6) . . ?
C23A C22A C20A 115.5(7) . . ?
C27A C22A C20A 127.4(7) . . ?
C19B N3B P1A 123.2(6) . . ?
C19B N3B H3NB 118.4 . . ?
P1A N3B H3NB 118.4 . . ?
C20B C19B N3B 106.1(8) . . ?
C20B C19B H19G 110.5 . . ?
N3B C19B H19G 110.5 . . ?
C20B C19B H19H 110.5 . . ?
N3B C19B H19H 110.5 . . ?
H19G C19B H19H 108.7 . . ?
C19B C20B C22B 106.6(10) . . ?
C19B C20B C21B 106.2(8) . . ?
C22B C20B C21B 107.4(7) . . ?
C19B C20B H20B 112.1 . . ?
C22B C20B H20B 112.1 . . ?
C21B C20B H20B 112.1 . . ?
C20B C21B H21J 109.5 . . ?
C20B C21B H21K 109.5 . . ?
H21J C21B H21K 109.5 . . ?
C20B C21B H21L 109.5 . . ?
H21J C21B H21L 109.5 . . ?
H21K C21B H21L 109.5 . . ?
C23A C22B C27A 117.0(6) . . ?
C23A C22B C20B 142.0(8) . . ?
C27A C22B C20B 100.2(8) . . ?
C22B C23A C24A 121.5(7) . . ?
C22A C23A C24A 121.5(7) . . ?
C22A C23A H23A 119.2 . . ?
C24A C23A H23A 119.2 . . ?
C25A C24A C23A 120.7(7) . . ?
C25A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C26A C25A C24A 118.9(7) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C25A C26A C27A 119.0(7) . . ?
C25A C26A H26A 120.5 . . ?
C27A C26A H26A 120.5 . . ?
C22B C27A C26A 122.8(7) . . ?
C22A C27A C26A 122.8(7) . . ?
C22A C27A H27A 118.6 . . ?
C26A C27A H27A 118.6 . . ?

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
N1 P2 O1 C9 148.7(4) . . . . ?
N2 P2 O1 C9 -127.1(4) . . . . ?
O1 P2 N1 C1 -81.3(6) . . . . ?
N2 P2 N1 C1 175.6(6) . . . . ?
O1 P2 N1 P1 110.5(3) . . . . ?
N2 P2 N1 P1 7.5(2) . . . . ?
N3 P1 N1 C1 81.0(6) . . . . ?
N3' P1 N1 C1 81.0(6) . . . . ?
N2 P1 N1 C1 -175.6(6) . . . . ?
N3 P1 N1 P2 -110.9(3) . . . . ?
N3' P1 N1 P2 -110.9(3) . . . . ?
N2 P1 N1 P2 -7.4(2) . . . . ?
O1 P2 N2 C5 108.6(5) . . . . ?
N1 P2 N2 C5 -151.9(5) . . . . ?
O1 P2 N2 P1 -107.0(2) . . . . ?
N1 P2 N2 P1 -7.5(3) . . . . ?
N3 P1 N2 C5 -104.2(5) . . . . ?
N3' P1 N2 C5 -104.2(5) . . . . ?
N1 P1 N2 C5 152.1(5) . . . . ?
N3 P1 N2 P2 111.0(3) . . . . ?
N3' P1 N2 P2 111.0(3) . . . . ?
N1 P1 N2 P2 7.4(2) . . . . ?
P2 N1 C1 C3 -27.4(10) . . . . ?
P1 N1 C1 C3 137.2(8) . . . . ?
P2 N1 C1 C2 -152.7(8) . . . . ?
P1 N1 C1 C2 11.9(10) . . . . ?
P2 N1 C1 C4 90.3(8) . . . . ?
P1 N1 C1 C4 -105.1(7) . . . . ?
P2 N2 C5 C7 -51.4(8) . . . . ?
P1 N2 C5 C7 173.1(5) . . . . ?
P2 N2 C5 C6 69.4(6) . . . . ?
P1 N2 C5 C6 -66.1(7) . . . . ?
P2 N2 C5 C8 -172.7(4) . . . . ?
P1 N2 C5 C8 51.8(7) . . . . ?
P2 O1 C9 C13 156.1(4) . . . . ?
P2 O1 C9 C10 -87.1(6) . . . . ?
O1 C9 C10 C11 -122.0(5) . . . . ?
C13 C9 C10 C11 -1.6(6) . . . . ?
C9 C10 C11 C15 73.0(6) . . . . ?
C9 C10 C11 C12 -34.7(6) . . . . ?
C10 C11 C12 C17 -63.1(6) . . . . ?
C15 C11 C12 C17 -173.1(5) . . . . ?
C10 C11 C12 C16 173.8(6) . . . . ?
C15 C11 C12 C16 63.8(7) . . . . ?
C10 C11 C12 C13 55.6(5) . . . . ?
C15 C11 C12 C13 -54.4(5) . . . . ?
O1 C9 C13 C18 -72.8(7) . . . . ?
C10 C9 C13 C18 163.2(5) . . . . ?
O1 C9 C13 C14 54.8(6) . . . . ?
C10 C9 C13 C14 -69.2(5) . . . . ?
O1 C9 C13 C12 161.6(5) . . . . ?
C10 C9 C13 C12 37.6(6) . . . . ?
C17 C12 C13 C18 -63.2(7) . . . . ?
C16 C12 C13 C18 62.9(8) . . . . ?
C11 C12 C13 C18 179.2(6) . . . . ?
C17 C12 C13 C9 60.9(6) . . . . ?
C16 C12 C13 C9 -173.0(6) . . . . ?
C11 C12 C13 C9 -56.7(5) . . . . ?
C17 C12 C13 C14 171.5(5) . . . . ?
C16 C12 C13 C14 -62.5(7) . . . . ?
C11 C12 C13 C14 53.8(5) . . . . ?
C18 C13 C14 C15 -161.9(5) . . . . ?
C9 C13 C14 C15 70.9(6) . . . . ?
C12 C13 C14 C15 -35.6(6) . . . . ?
C13 C14 C15 C11 0.3(6) . . . . ?
C10 C11 C15 C14 -72.0(6) . . . . ?
C12 C11 C15 C14 34.9(6) . . . . ?
N2 P1 N3 C19 -47.2(7) . . . . ?
N1 P1 N3 C19 36.8(7) . . . . ?
P1 N3 C19 C20 137.7(6) . . . . ?
N3 C19 C20 C22 70.6(8) . . . . ?
N3 C19 C20 C21 -172.1(6) . . . . ?
C19 C20 C22 C23 -122.0(7) . . . . ?
C21 C20 C22 C23 122.0(7) . . . . ?
C19 C20 C22 C27 61.7(8) . . . . ?
C21 C20 C22 C27 -54.3(9) . . . . ?
N2 P1 N3' C19' -5.7(13) . . . . ?
N1 P1 N3' C19' 78.3(12) . . . . ?
P1 N3' C19' C20' -153.1(10) . . . . ?
N3' C19' C20' C22' -72.3(16) . . . . ?
N3' C19' C20' C21' 175.1(13) . . . . ?
C19' C20' C22' C23 -24.8(16) . . . . ?
C21' C20' C22' C23 85.7(13) . . . . ?
C19' C20' C22' C27 148.1(9) . . . . ?
C21' C20' C22' C27 -101.4(9) . . . . ?
C27 C22 C23 C24 -1.4(11) . . . . ?
C20 C22 C23 C24 -178.1(7) . . . . ?
C27 C22' C23 C24 -1.4(11) . . . . ?
C20' C22' C23 C24 170.7(10) . . . . ?
C22 C23 C24 C25 0.3(14) . . . . ?
C22' C23 C24 C25 0.3(14) . . . . ?
C23 C24 C25 C26 0.9(13) . . . . ?
C24 C25 C26 C27 -1.0(12) . . . . ?
C23 C22' C27 C26 1.2(10) . . . . ?
C20' C22' C27 C26 -174.3(7) . . . . ?
C23 C22 C27 C26 1.2(10) . . . . ?
C20 C22 C27 C26 177.5(6) . . . . ?
C25 C26 C27 C22' -0.1(12) . . . . ?
C25 C26 C27 C22 -0.1(12) . . . . ?
N2A P2A O1A C9A -121.5(5) . . . . ?
N1A P2A O1A C9A 154.7(4) . . . . ?
O1A P2A N1A C1A -94.7(5) . . . . ?
N2A P2A N1A C1A 160.9(5) . . . . ?
O1A P2A N1A P1A 111.8(2) . . . . ?
N2A P2A N1A P1A 7.5(3) . . . . ?
N3A P1A N1A C1A 95.2(5) . . . . ?
N3B P1A N1A C1A 95.2(5) . . . . ?
N2A P1A N1A C1A -161.2(5) . . . . ?
N3A P1A N1A P2A -111.0(3) . . . . ?
N3B P1A N1A P2A -111.0(3) . . . . ?
N2A P1A N1A P2A -7.4(3) . . . . ?
O1A P2A N2A C5A 95.0(5) . . . . ?
N1A P2A N2A C5A -166.3(6) . . . . ?
O1A P2A N2A P1A -106.2(3) . . . . ?
N1A P2A N2A P1A -7.5(3) . . . . ?
N3A P1A N2A C5A -88.6(6) . . . . ?
N3B P1A N2A C5A -88.6(6) . . . . ?
N1A P1A N2A C5A 166.8(5) . . . . ?
N3A P1A N2A P2A 112.1(3) . . . . ?
N3B P1A N2A P2A 112.1(3) . . . . ?
N1A P1A N2A P2A 7.4(3) . . . . ?
P2A N1A C1A C3A 167.3(8) . . . . ?
P1A N1A C1A C3A -46.4(10) . . . . ?
P2A N1A C1A C2A 47.4(9) . . . . ?
P1A N1A C1A C2A -166.2(7) . . . . ?
P2A N1A C1A C4A -73.2(8) . . . . ?
P1A N1A C1A C4A 73.2(9) . . . . ?
P2A N2A C5A C8A -141.6(8) . . . . ?
P1A N2A C5A C8A 65.1(9) . . . . ?
P2A N2A C5A C6A 92.7(8) . . . . ?
P1A N2A C5A C6A -60.6(8) . . . . ?
P2A N2A C5A C7A -23.7(9) . . . . ?
P1A N2A C5A C7A -176.9(6) . . . . ?
P2A O1A C9A C10A -80.8(6) . . . . ?
P2A O1A C9A C13A 161.5(4) . . . . ?
O1A C9A C10A C11A -123.2(5) . . . . ?
C13A C9A C10A C11A -1.9(6) . . . . ?
C9A C10A C11A C15A 74.0(6) . . . . ?
C9A C10A C11A C12A -34.2(6) . . . . ?
C15A C11A C12A C17A -175.4(5) . . . . ?
C10A C11A C12A C17A -63.6(6) . . . . ?
C15A C11A C12A C16A 62.2(6) . . . . ?
C10A C11A C12A C16A 174.0(5) . . . . ?
C15A C11A C12A C13A -55.9(5) . . . . ?
C10A C11A C12A C13A 55.9(5) . . . . ?
C17A C12A C13A C18A -61.2(8) . . . . ?
C16A C12A C13A C18A 61.6(8) . . . . ?
C11A C12A C13A C18A 179.5(6) . . . . ?
C17A C12A C13A C14A 171.7(5) . . . . ?
C16A C12A C13A C14A -65.5(6) . . . . ?
C11A C12A C13A C14A 52.4(5) . . . . ?
C17A C12A C13A C9A 63.2(6) . . . . ?
C16A C12A C13A C9A -174.0(5) . . . . ?
C11A C12A C13A C9A -56.1(5) . . . . ?
O1A C9A C13A C18A -70.0(7) . . . . ?
C10A C9A C13A C18A 164.6(6) . . . . ?
O1A C9A C13A C14A 56.9(6) . . . . ?
C10A C9A C13A C14A -68.5(6) . . . . ?
O1A C9A C13A C12A 162.4(5) . . . . ?
C10A C9A C13A C12A 37.0(6) . . . . ?
C18A C13A C14A C15A -161.2(6) . . . . ?
C12A C13A C14A C15A -31.8(6) . . . . ?
C9A C13A C14A C15A 72.7(6) . . . . ?
C10A C11A C15A C14A -70.2(6) . . . . ?
C12A C11A C15A C14A 37.6(5) . . . . ?
C13A C14A C15A C11A -3.2(6) . . . . ?
N2A P1A N3A C19A -28.8(7) . . . . ?
N1A P1A N3A C19A 54.9(7) . . . . ?
P1A N3A C19A C20A -142.3(6) . . . . ?
N3A C19A C20A C22A -70.7(8) . . . . ?
N3A C19A C20A C21A 172.3(6) . . . . ?
C19A C20A C22A C23A 117.6(7) . . . . ?
C21A C20A C22A C23A -126.4(6) . . . . ?
C19A C20A C22A C27A -62.6(9) . . . . ?
C21A C20A C22A C27A 53.3(9) . . . . ?
N2A P1A N3B C19B -76.0(10) . . . . ?
N1A P1A N3B C19B 7.8(10) . . . . ?
P1A N3B C19B C20B 146.9(8) . . . . ?
N3B C19B C20B C22B 76.6(13) . . . . ?
N3B C19B C20B C21B -169.1(10) . . . . ?
C19B C20B C22B C23A 18.8(15) . . . . ?
C21B C20B C22B C23A -94.6(11) . . . . ?
C19B C20B C22B C27A -149.3(8) . . . . ?
C21B C20B C22B C27A 97.2(9) . . . . ?
C27A C22B C23A C24A -2.9(11) . . . . ?
C20B C22B C23A C24A -169.7(9) . . . . ?
C27A C22A C23A C24A -2.9(11) . . . . ?
C20A C22A C23A C24A 177.0(6) . . . . ?
C22B C23A C24A C25A 3.0(12) . . . . ?
C22A C23A C24A C25A 3.0(12) . . . . ?
C23A C24A C25A C26A -1.6(11) . . . . ?
C24A C25A C26A C27A 0.3(10) . . . . ?
C23A C22B C27A C26A 1.6(10) . . . . ?
C20B C22B C27A C26A 173.4(7) . . . . ?
C23A C22A C27A C26A 1.6(10) . . . . ?
C20A C22A C27A C26A -178.2(6) . . . . ?
C25A C26A C27A C22B -0.3(11) . . . . ?
C25A C26A C27A C22A -0.3(11) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4S
_database_code_depnum_ccdc_archive 'CCDC 2105718'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP532A
_cambridge_data_id               DW_K1_0048
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_4S                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H45 N3 O P2'
_chemical_formula_sum            'C26 H45 N3 O P2'
_chemical_formula_weight         477.59
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.30350(10)
_cell_length_b                   15.6398(3)
_cell_length_c                   19.0287(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2768.77(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11196
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19153
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.568
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6243
_reflns_number_gt                4988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.968
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.54      54     55     98.2     5.55    173.26   52.32  0.0590  0.0210
 3.54 - 2.23     127    127    100.0     7.68     70.50   63.79  0.0267  0.0135
 2.23 - 1.74     178    178    100.0     8.27     47.98   62.59  0.0244  0.0142
 1.74 - 1.50     185    185    100.0     8.31     29.19   56.95  0.0315  0.0162
 1.50 - 1.35     181    181    100.0     8.56     24.30   51.21  0.0384  0.0173
 1.35 - 1.25     183    183    100.0     8.40     19.41   41.88  0.0481  0.0194
 1.25 - 1.17     182    182    100.0     7.66     20.87   42.82  0.0524  0.0206
 1.17 - 1.11     173    173    100.0     6.80     13.65   32.45  0.0621  0.0268
 1.11 - 1.06     173    173    100.0     6.26     10.80   27.75  0.0737  0.0329
 1.06 - 1.01     223    223    100.0     5.51      8.21   21.03  0.0809  0.0453
 1.01 - 0.98     145    145    100.0     5.10      6.31   15.81  0.0965  0.0608
 0.98 - 0.95     171    171    100.0     4.57      5.68   13.11  0.1050  0.0756
 0.95 - 0.92     180    180    100.0     4.10      5.47   11.14  0.1121  0.0866
 0.92 - 0.89     228    228    100.0     3.79      4.20    8.17  0.1269  0.1229
 0.89 - 0.87     147    147    100.0     3.73      4.66    8.32  0.1317  0.1186
 0.87 - 0.85     179    179    100.0     3.49      4.42    7.20  0.1263  0.1361
 0.85 - 0.83     192    192    100.0     3.37      3.95    5.83  0.1442  0.1634
 0.83 - 0.81     210    211     99.5     3.29      3.59    5.32  0.1547  0.1862
 0.81 - 0.80     117    117    100.0     3.30      3.31    4.65  0.1974  0.2092
 0.80 - 0.78     234    234    100.0     3.01      3.30    4.29  0.1782  0.2358
 0.78 - 0.77     131    135     97.0     2.05      3.01    3.04  0.2019  0.3308
#-------------------------------------------------------------------------------
 0.87 - 0.77    1063   1068     99.5     3.12      3.63    5.15  0.1578  0.1984
  Inf - 0.77    3593   3599     99.8     5.35     16.26   24.36  0.0475  0.0365
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_abs_structure_details 
;
Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         6243
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.037

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 0.40873(6) 0.68331(4) 0.53304(3) 0.02912(16) Uani 1 1 d . . . . .
P2 P 0.19333(6) 0.58441(4) 0.56467(3) 0.02737(15) Uani 1 1 d . . . . .
O1 O 0.23553(15) 0.48312(10) 0.57715(8) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.2919(2) 0.61265(13) 0.49334(9) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.32649(19) 0.64001(12) 0.60688(9) 0.0276(4) Uani 1 1 d . . . . .
C1 C 0.2649(2) 0.59658(16) 0.41771(11) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.1072(3) 0.56997(19) 0.40837(13) 0.0421(7) Uani 1 1 d . . . . .
H2A H 0.087628 0.519176 0.436958 0.063 Uiso 1 1 calc R U . . .
H2B H 0.088998 0.556929 0.358794 0.063 Uiso 1 1 calc R U . . .
H2C H 0.044423 0.616836 0.423398 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2929(3) 0.67792(18) 0.37616(12) 0.0402(6) Uani 1 1 d . . . . .
H3A H 0.391087 0.697745 0.385169 0.060 Uiso 1 1 calc R U . . .
H3B H 0.224419 0.722163 0.390651 0.060 Uiso 1 1 calc R U . . .
H3C H 0.281140 0.666288 0.325883 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3637(3) 0.5253(2) 0.39261(14) 0.0514(8) Uani 1 1 d . . . . .
H4A H 0.464050 0.543581 0.397326 0.077 Uiso 1 1 calc R U . . .
H4B H 0.343198 0.512491 0.343208 0.077 Uiso 1 1 calc R U . . .
H4C H 0.347636 0.474031 0.421112 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3066(3) 0.68524(16) 0.67477(11) 0.0301(5) Uani 1 1 d . . . . .
C6 C 0.4509(3) 0.71987(19) 0.69940(14) 0.0424(7) Uani 1 1 d . . . . .
H6A H 0.519852 0.672728 0.703394 0.064 Uiso 1 1 calc R U . . .
H6B H 0.439288 0.747361 0.745331 0.064 Uiso 1 1 calc R U . . .
H6C H 0.486605 0.761817 0.665353 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2524(3) 0.62021(19) 0.72802(12) 0.0442(7) Uani 1 1 d . . . . .
H7A H 0.318695 0.571545 0.729779 0.066 Uiso 1 1 calc R U . . .
H7B H 0.156748 0.600245 0.714056 0.066 Uiso 1 1 calc R U . . .
H7C H 0.246932 0.646943 0.774519 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1986(3) 0.7586(2) 0.66695(15) 0.0505(7) Uani 1 1 d . . . . .
H8A H 0.106347 0.735893 0.650514 0.076 Uiso 1 1 calc R U . . .
H8B H 0.235151 0.800203 0.632814 0.076 Uiso 1 1 calc R U . . .
H8C H 0.185136 0.786717 0.712514 0.076 Uiso 1 1 calc R U . . .
C9 C 0.1201(2) 0.42639(15) 0.59929(11) 0.0276(5) Uani 1 1 d . . . . .
H9A H 0.025337 0.452988 0.587536 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1247(3) 0.40508(17) 0.67889(12) 0.0357(6) Uani 1 1 d . . . . .
H10A H 0.212214 0.428752 0.701202 0.043 Uiso 1 1 calc R U . . .
H10B H 0.038908 0.427696 0.703419 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1264(3) 0.30703(18) 0.67969(12) 0.0364(6) Uani 1 1 d . . . . .
H11A H 0.091314 0.280988 0.724510 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0358(3) 0.28386(16) 0.61436(13) 0.0333(6) Uani 1 1 d . . . . .
C13 C 0.1307(2) 0.33860(15) 0.56408(12) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.2827(2) 0.30340(16) 0.57890(13) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.356933 0.347355 0.569672 0.043 Uiso 1 1 calc R U . . .
H14B H 0.303020 0.252472 0.549641 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2777(3) 0.27954(18) 0.65846(13) 0.0447(7) Uani 1 1 d . . . . .
H15A H 0.291793 0.217386 0.665517 0.054 Uiso 1 1 calc R U . . .
H15B H 0.351628 0.311152 0.685411 0.054 Uiso 1 1 calc R U . . .
C16 C -0.1217(3) 0.31319(19) 0.61883(13) 0.0414(6) Uani 1 1 d . . . . .
H16A H -0.173970 0.276421 0.651783 0.062 Uiso 1 1 calc R U . . .
H16B H -0.166099 0.309313 0.572238 0.062 Uiso 1 1 calc R U . . .
H16C H -0.125370 0.372509 0.635314 0.062 Uiso 1 1 calc R U . . .
C17 C 0.0351(3) 0.18831(16) 0.59715(14) 0.0447(7) Uani 1 1 d . . . . .
H17A H -0.007877 0.156602 0.636289 0.067 Uiso 1 1 calc R U . . .
H17B H 0.133931 0.168622 0.589723 0.067 Uiso 1 1 calc R U . . .
H17C H -0.021288 0.178485 0.554395 0.067 Uiso 1 1 calc R U . . .
C18 C 0.0911(3) 0.33806(17) 0.48601(12) 0.0365(6) Uani 1 1 d . . . . .
H18A H 0.159214 0.373725 0.459883 0.055 Uiso 1 1 calc R U . . .
H18B H -0.006359 0.360761 0.480040 0.055 Uiso 1 1 calc R U . . .
H18C H 0.094942 0.279343 0.468127 0.055 Uiso 1 1 calc R U . . .
N3 N 0.5720(2) 0.63929(14) 0.52787(11) 0.0332(5) Uani 1 1 d . . . . .
H3 H 0.644(3) 0.6717(19) 0.5145(13) 0.042(8) Uiso 1 1 d . . . . .
C19 C 0.6135(2) 0.55053(17) 0.54278(12) 0.0345(6) Uani 1 1 d . . . . .
H19A H 0.527897 0.513603 0.533414 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7329(3) 0.5222(2) 0.49304(14) 0.0529(8) Uani 1 1 d . . . . .
H20A H 0.699095 0.526412 0.444380 0.079 Uiso 1 1 calc R U . . .
H20B H 0.759349 0.462883 0.503361 0.079 Uiso 1 1 calc R U . . .
H20C H 0.816966 0.559176 0.499396 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6576(2) 0.53661(17) 0.61882(13) 0.0329(6) Uani 1 1 d . . . . .
C22 C 0.7744(3) 0.57987(19) 0.64732(14) 0.0415(6) Uani 1 1 d . . . . .
H22A H 0.827898 0.618349 0.618899 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8136(3) 0.5673(2) 0.71718(15) 0.0518(8) Uani 1 1 d . . . . .
H23A H 0.892597 0.597770 0.736472 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7381(4) 0.5109(2) 0.75804(15) 0.0606(9) Uani 1 1 d . . . . .
H24A H 0.765129 0.502062 0.805625 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6223(3) 0.4667(2) 0.73014(16) 0.0563(8) Uani 1 1 d . . . . .
H25A H 0.570288 0.427392 0.758414 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5829(3) 0.48014(19) 0.66098(14) 0.0436(7) Uani 1 1 d . . . . .
H26A H 0.503029 0.450009 0.642141 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.671(2) . ?
P1 N1 1.724(2) . ?
P1 N2 1.7373(19) . ?
P1 P2 2.6021(8) . ?
P2 O1 1.6492(16) . ?
P2 N1 1.6967(19) . ?
P2 N2 1.7136(19) . ?
O1 C9 1.455(3) . ?
N1 C1 1.482(3) . ?
N2 C5 1.484(3) . ?
C1 C3 1.520(3) . ?
C1 C4 1.522(4) . ?
C1 C2 1.535(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.522(4) . ?
C5 C6 1.522(3) . ?
C5 C8 1.533(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.531(3) . ?
C9 C10 1.552(3) . ?
C9 H9A 1.0000 . ?
C10 C11 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.526(4) . ?
C11 C12 1.545(3) . ?
C11 H11A 1.0000 . ?
C12 C17 1.530(4) . ?
C12 C16 1.538(3) . ?
C12 C13 1.558(3) . ?
C13 C18 1.531(3) . ?
C13 C14 1.544(3) . ?
C14 C15 1.560(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N3 C19 1.469(3) . ?
N3 H3 0.88(3) . ?
C19 C21 1.520(3) . ?
C19 C20 1.525(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.381(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

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
N3 P1 N1 106.45(10) . . ?
N3 P1 N2 106.71(10) . . ?
N1 P1 N2 80.03(9) . . ?
O1 P2 N1 103.69(9) . . ?
O1 P2 N2 104.35(9) . . ?
N1 P2 N2 81.48(9) . . ?
C9 O1 P2 116.85(13) . . ?
C1 N1 P2 129.85(15) . . ?
C1 N1 P1 129.86(15) . . ?
P2 N1 P1 99.04(9) . . ?
C5 N2 P2 124.04(15) . . ?
C5 N2 P1 124.96(16) . . ?
P2 N2 P1 97.88(9) . . ?
N1 C1 C3 109.51(19) . . ?
N1 C1 C4 109.06(19) . . ?
C3 C1 C4 110.2(2) . . ?
N1 C1 C2 108.69(18) . . ?
C3 C1 C2 109.3(2) . . ?
C4 C1 C2 110.0(2) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 107.60(19) . . ?
N2 C5 C6 109.14(19) . . ?
C7 C5 C6 109.0(2) . . ?
N2 C5 C8 110.73(19) . . ?
C7 C5 C8 110.4(2) . . ?
C6 C5 C8 110.0(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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 111.87(17) . . ?
O1 C9 C10 113.14(18) . . ?
C13 C9 C10 103.46(19) . . ?
O1 C9 H9A 109.4 . . ?
C13 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C11 C10 C9 102.99(19) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C15 C11 C10 106.8(2) . . ?
C15 C11 C12 102.9(2) . . ?
C10 C11 C12 102.8(2) . . ?
C15 C11 H11A 114.4 . . ?
C10 C11 H11A 114.4 . . ?
C12 C11 H11A 114.4 . . ?
C17 C12 C16 107.4(2) . . ?
C17 C12 C11 113.8(2) . . ?
C16 C12 C11 113.9(2) . . ?
C17 C12 C13 114.1(2) . . ?
C16 C12 C13 114.2(2) . . ?
C11 C12 C13 93.23(18) . . ?
C18 C13 C9 114.5(2) . . ?
C18 C13 C14 113.3(2) . . ?
C9 C13 C14 107.40(18) . . ?
C18 C13 C12 117.2(2) . . ?
C9 C13 C12 100.81(18) . . ?
C14 C13 C12 102.16(19) . . ?
C13 C14 C15 103.6(2) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C11 C15 C14 102.5(2) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N3 P1 128.11(17) . . ?
C19 N3 H3 113.6(18) . . ?
P1 N3 H3 118.3(18) . . ?
N3 C19 C21 113.0(2) . . ?
N3 C19 C20 110.2(2) . . ?
C21 C19 C20 110.7(2) . . ?
N3 C19 H19A 107.6 . . ?
C21 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 C19 120.6(2) . . ?
C22 C21 C19 120.8(2) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?

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
N1 P2 O1 C9 -141.92(14) . . . . ?
N2 P2 O1 C9 133.54(14) . . . . ?
P1 P2 O1 C9 176.24(12) . . . . ?
O1 P2 N1 C1 79.6(2) . . . . ?
N2 P2 N1 C1 -177.6(2) . . . . ?
P1 P2 N1 C1 -168.0(3) . . . . ?
O1 P2 N1 P1 -112.37(10) . . . . ?
N2 P2 N1 P1 -9.58(10) . . . . ?
N3 P1 N1 C1 -77.9(2) . . . . ?
N2 P1 N1 C1 177.5(2) . . . . ?
P2 P1 N1 C1 168.0(3) . . . . ?
N3 P1 N1 P2 114.11(11) . . . . ?
N2 P1 N1 P2 9.49(9) . . . . ?
O1 P2 N2 C5 -106.14(18) . . . . ?
N1 P2 N2 C5 151.81(19) . . . . ?
P1 P2 N2 C5 142.3(2) . . . . ?
O1 P2 N2 P1 111.53(9) . . . . ?
N1 P2 N2 P1 9.48(9) . . . . ?
N3 P1 N2 C5 104.47(19) . . . . ?
N1 P1 N2 C5 -151.21(19) . . . . ?
P2 P1 N2 C5 -141.8(2) . . . . ?
N3 P1 N2 P2 -113.69(10) . . . . ?
N1 P1 N2 P2 -9.37(9) . . . . ?
P2 N1 C1 C3 135.08(19) . . . . ?
P1 N1 C1 C3 -29.4(3) . . . . ?
P2 N1 C1 C4 -104.2(2) . . . . ?
P1 N1 C1 C4 91.3(3) . . . . ?
P2 N1 C1 C2 15.8(3) . . . . ?
P1 N1 C1 C2 -148.71(19) . . . . ?
P2 N2 C5 C7 56.5(3) . . . . ?
P1 N2 C5 C7 -171.10(16) . . . . ?
P2 N2 C5 C6 174.61(18) . . . . ?
P1 N2 C5 C6 -53.0(3) . . . . ?
P2 N2 C5 C8 -64.2(3) . . . . ?
P1 N2 C5 C8 68.2(3) . . . . ?
P2 O1 C9 C13 141.22(16) . . . . ?
P2 O1 C9 C10 -102.4(2) . . . . ?
O1 C9 C10 C11 -125.2(2) . . . . ?
C13 C9 C10 C11 -3.9(2) . . . . ?
C9 C10 C11 C15 75.3(2) . . . . ?
C9 C10 C11 C12 -32.7(2) . . . . ?
C15 C11 C12 C17 62.0(3) . . . . ?
C10 C11 C12 C17 172.9(2) . . . . ?
C15 C11 C12 C16 -174.4(2) . . . . ?
C10 C11 C12 C16 -63.5(3) . . . . ?
C15 C11 C12 C13 -56.1(2) . . . . ?
C10 C11 C12 C13 54.7(2) . . . . ?
O1 C9 C13 C18 -72.5(2) . . . . ?
C10 C9 C13 C18 165.39(19) . . . . ?
O1 C9 C13 C14 54.3(2) . . . . ?
C10 C9 C13 C14 -67.8(2) . . . . ?
O1 C9 C13 C12 160.80(17) . . . . ?
C10 C9 C13 C12 38.7(2) . . . . ?
C17 C12 C13 C18 60.5(3) . . . . ?
C16 C12 C13 C18 -63.6(3) . . . . ?
C11 C12 C13 C18 178.4(2) . . . . ?
C17 C12 C13 C9 -174.7(2) . . . . ?
C16 C12 C13 C9 61.3(2) . . . . ?
C11 C12 C13 C9 -56.7(2) . . . . ?
C17 C12 C13 C14 -64.0(2) . . . . ?
C16 C12 C13 C14 172.0(2) . . . . ?
C11 C12 C13 C14 53.9(2) . . . . ?
C18 C13 C14 C15 -160.3(2) . . . . ?
C9 C13 C14 C15 72.3(2) . . . . ?
C12 C13 C14 C15 -33.3(2) . . . . ?
C10 C11 C15 C14 -70.6(2) . . . . ?
C12 C11 C15 C14 37.3(3) . . . . ?
C13 C14 C15 C11 -2.1(2) . . . . ?
N1 P1 N3 C19 -45.4(2) . . . . ?
N2 P1 N3 C19 38.9(2) . . . . ?
P2 P1 N3 C19 -3.6(2) . . . . ?
P1 N3 C19 C21 -90.6(2) . . . . ?
P1 N3 C19 C20 145.01(19) . . . . ?
N3 C19 C21 C26 119.1(3) . . . . ?
C20 C19 C21 C26 -116.7(3) . . . . ?
N3 C19 C21 C22 -61.3(3) . . . . ?
C20 C19 C21 C22 62.8(3) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C19 C21 C22 C23 179.5(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C19 C21 C26 C25 179.7(3) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7S
_database_code_depnum_ccdc_archive 'CCDC 2105715'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP559B
_cambridge_data_id               DW_B2_0300
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H47 N3 O P2'
_chemical_formula_sum            'C27 H47 N3 O P2'
_chemical_formula_weight         491.61
_chemical_absolute_configuration ad

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.5547(3)
_cell_length_b                   11.9843(4)
_cell_length_c                   13.3167(4)
_cell_angle_alpha                103.719(2)
_cell_angle_beta                 90.305(2)
_cell_angle_gamma                94.423(2)
_cell_volume                     1476.49(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      66.76

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.496
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24926
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.417
_diffrn_reflns_theta_max         66.759
_diffrn_reflns_theta_full        66.759
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             9670
_reflns_number_gt                8828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.848
_reflns_Friedel_fraction_full    0.848

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B2_0300_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.35      79     81     97.5     2.85    127.90   41.89  0.0359  0.0255
 3.35 - 2.26     187    187    100.0     3.16     43.91   36.94  0.0306  0.0227
 2.26 - 1.80     263    263    100.0     3.01     25.01   30.50  0.0376  0.0252
 1.80 - 1.57     263    263    100.0     4.35     17.05   34.79  0.0452  0.0238
 1.57 - 1.43     271    271    100.0     6.74     12.26   41.72  0.0456  0.0187
 1.43 - 1.32     275    275    100.0     7.22      9.64   38.95  0.0467  0.0189
 1.32 - 1.25     254    254    100.0     6.66      9.89   36.67  0.0634  0.0206
 1.25 - 1.18     285    285    100.0     6.87      7.92   35.62  0.0530  0.0214
 1.18 - 1.14     213    213    100.0     6.51      7.46   33.84  0.0581  0.0226
 1.14 - 1.09     296    296    100.0     6.42      5.03   27.59  0.0732  0.0269
 1.09 - 1.05     276    277     99.6     5.66      3.66   21.45  0.0936  0.0363
 1.05 - 1.02     251    251    100.0     5.76      3.17   21.59  0.0942  0.0348
 1.02 - 0.99     272    272    100.0     5.25      2.32   18.19  0.1029  0.0416
 0.99 - 0.96     303    304     99.7     3.98      1.93   16.17  0.0793  0.0485
 0.96 - 0.94     224    224    100.0     3.85      2.04   16.49  0.0741  0.0456
 0.94 - 0.92     259    259    100.0     3.67      1.54   14.27  0.0973  0.0556
 0.92 - 0.90     272    272    100.0     3.43      1.37   13.16  0.1046  0.0615
 0.90 - 0.88     286    286    100.0     3.30      1.43   13.75  0.1122  0.0581
 0.88 - 0.86     314    314    100.0     3.18      1.37   13.57  0.1058  0.0571
 0.86 - 0.85     199    199    100.0     3.04      1.06   11.70  0.1191  0.0676
 0.85 - 0.84     178    202     88.1     2.35      1.27   12.16  0.1229  0.0637
#-------------------------------------------------------------------------------
 0.94 - 0.84    1508   1532     98.4     3.20      1.36   13.24  0.1078  0.0596
  Inf - 0.84    5220   5248     99.5     4.75      9.33   24.73  0.0519  0.0260
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
One t-butyl group on each independent molecule is modelled as disordered
over two orientations. Restraints are applied to the C-C and C...C (1,3)
distances to control the geometry. SAME restraints are also applied to
the disordered bornyl group, relating the geometry of the two disorder
components. All C atoms are refined with anisotropic ADPs, but with ISOR
restraints applied.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1178P)²+0.2787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.032(19)
_refine_ls_abs_structure_details 
;
Flack x determined using 3669 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         9670
_refine_ls_number_parameters     771
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.054

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 0.92102(11) 0.85486(10) 0.36126(9) 0.0453(3) Uani 1 1 d . . . . .
P2 P 0.89474(11) 0.69107(10) 0.19316(9) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.7822(5) 0.5856(3) 0.2063(4) 0.0737(13) Uani 1 1 d . . . . .
N1 N 0.8121(5) 0.8092(4) 0.2530(4) 0.0487(10) Uani 1 1 d . . . . .
N2 N 0.9884(4) 0.7256(4) 0.3073(3) 0.0492(10) Uani 1 1 d . . . . .
N3 N 0.8303(5) 0.8318(4) 0.4612(4) 0.0604(12) Uani 1 1 d . . . . .
H3N H 0.833322 0.888376 0.517196 0.091 Uiso 1 1 calc R U . . .
C1 C 0.7316(6) 0.8811(5) 0.2045(5) 0.0607(14) Uani 1 1 d . U . . .
C2 C 0.6568(13) 0.9653(10) 0.2854(9) 0.139(5) Uani 1 1 d . U . . .
H2A H 0.579454 0.923751 0.312830 0.209 Uiso 1 1 calc R U . . .
H2B H 0.619432 1.023264 0.253894 0.209 Uiso 1 1 calc R U . . .
H2C H 0.723124 1.003380 0.341676 0.209 Uiso 1 1 calc R U . . .
C3 C 0.8339(13) 0.9567(10) 0.1554(11) 0.138(5) Uani 1 1 d . U . . .
H3A H 0.907212 0.995239 0.206329 0.207 Uiso 1 1 calc R U . . .
H3B H 0.782733 1.014742 0.133016 0.207 Uiso 1 1 calc R U . . .
H3C H 0.876973 0.908497 0.095582 0.207 Uiso 1 1 calc R U . . .
C4 C 0.6316(12) 0.8102(9) 0.1229(9) 0.116(4) Uani 1 1 d . U . . .
H4A H 0.555347 0.773326 0.155588 0.175 Uiso 1 1 calc R U . . .
H4B H 0.681508 0.750837 0.076607 0.175 Uiso 1 1 calc R U . . .
H4C H 0.592442 0.859950 0.082985 0.175 Uiso 1 1 calc R U . . .
C5 C 1.1193(5) 0.6821(5) 0.3362(4) 0.0607(14) Uani 1 1 d D U . . .
C6 C 1.2424(10) 0.7532(12) 0.3050(14) 0.081(4) Uani 0.59(2) 1 d D U P A 1
H6A H 1.242189 0.833318 0.344602 0.122 Uiso 0.59(2) 1 calc R U P A 1
H6B H 1.234254 0.750016 0.231019 0.122 Uiso 0.59(2) 1 calc R U P A 1
H6C H 1.330273 0.722109 0.319395 0.122 Uiso 0.59(2) 1 calc R U P A 1
C7 C 1.116(2) 0.680(2) 0.4474(9) 0.114(7) Uani 0.59(2) 1 d D U P A 1
H7A H 1.121751 0.759386 0.489848 0.171 Uiso 0.59(2) 1 calc R U P A 1
H7B H 1.195778 0.640887 0.464561 0.171 Uiso 0.59(2) 1 calc R U P A 1
H7C H 1.028154 0.639070 0.461090 0.171 Uiso 0.59(2) 1 calc R U P A 1
C8 C 1.1237(16) 0.5563(10) 0.2657(14) 0.097(5) Uani 0.59(2) 1 d D U P A 1
H8A H 1.060844 0.502732 0.293143 0.146 Uiso 0.59(2) 1 calc R U P A 1
H8B H 1.219819 0.532865 0.265214 0.146 Uiso 0.59(2) 1 calc R U P A 1
H8C H 1.093337 0.555201 0.195072 0.146 Uiso 0.59(2) 1 calc R U P A 1
C6' C 1.222(2) 0.7882(13) 0.388(2) 0.113(10) Uani 0.41(2) 1 d D U P A 2
H6A' H 1.196424 0.817579 0.459589 0.170 Uiso 0.41(2) 1 calc R U P A 2
H6B' H 1.215769 0.848799 0.349855 0.170 Uiso 0.41(2) 1 calc R U P A 2
H6C' H 1.318264 0.765017 0.385276 0.170 Uiso 0.41(2) 1 calc R U P A 2
C7' C 1.083(2) 0.613(2) 0.4170(16) 0.078(6) Uani 0.41(2) 1 d D U P A 2
H7A' H 1.033596 0.660249 0.473840 0.116 Uiso 0.41(2) 1 calc R U P A 2
H7B' H 1.169695 0.590640 0.443882 0.116 Uiso 0.41(2) 1 calc R U P A 2
H7C' H 1.022814 0.543516 0.384898 0.116 Uiso 0.41(2) 1 calc R U P A 2
C8' C 1.186(3) 0.609(2) 0.2441(12) 0.120(11) Uani 0.41(2) 1 d D U P A 2
H8A' H 1.224712 0.657551 0.199748 0.181 Uiso 0.41(2) 1 calc R U P A 2
H8B' H 1.115264 0.551102 0.204782 0.181 Uiso 0.41(2) 1 calc R U P A 2
H8C' H 1.261736 0.569601 0.267688 0.181 Uiso 0.41(2) 1 calc R U P A 2
C9 C 0.7592(9) 0.4791(9) 0.1239(6) 0.038(2) Uani 0.652(8) 1 d D U P B 1
H9 H 0.852980 0.447253 0.111548 0.046 Uiso 0.652(8) 1 calc R U P B 1
C10 C 0.6940(9) 0.4723(7) 0.0155(6) 0.056(2) Uani 0.652(8) 1 d D U P B 1
H10A H 0.659142 0.546887 0.011451 0.068 Uiso 0.652(8) 1 calc R U P B 1
H10B H 0.762927 0.450009 -0.039461 0.068 Uiso 0.652(8) 1 calc R U P B 1
C11 C 0.5720(10) 0.3782(8) 0.0064(7) 0.056(2) Uani 0.652(8) 1 d D U P B 1
H11 H 0.538817 0.342322 -0.066288 0.068 Uiso 0.652(8) 1 calc R U P B 1
C12 C 0.6355(12) 0.2935(11) 0.0619(8) 0.047(3) Uani 0.652(8) 1 d D U P B 1
C13 C 0.6653(8) 0.3888(7) 0.1647(5) 0.048(2) Uani 0.652(8) 1 d D U P B 1
C14 C 0.5233(9) 0.4392(10) 0.1865(7) 0.058(2) Uani 0.652(8) 1 d D U P B 1
H14A H 0.535585 0.520729 0.225633 0.070 Uiso 0.652(8) 1 calc R U P B 1
H14B H 0.463653 0.394782 0.226292 0.070 Uiso 0.652(8) 1 calc R U P B 1
C15 C 0.4576(10) 0.4289(9) 0.0771(7) 0.072(3) Uani 0.652(8) 1 d D U P B 1
H15A H 0.370195 0.377080 0.065716 0.086 Uiso 0.652(8) 1 calc R U P B 1
H15B H 0.437149 0.505212 0.066960 0.086 Uiso 0.652(8) 1 calc R U P B 1
C16 C 0.7631(9) 0.2399(7) 0.0135(7) 0.060(2) Uani 0.652(8) 1 d D U P B 1
H16A H 0.796698 0.189140 0.054597 0.089 Uiso 0.652(8) 1 calc R U P B 1
H16B H 0.836925 0.300655 0.011039 0.089 Uiso 0.652(8) 1 calc R U P B 1
H16C H 0.739059 0.195027 -0.056932 0.089 Uiso 0.652(8) 1 calc R U P B 1
C17 C 0.5299(12) 0.1937(8) 0.0739(8) 0.064(2) Uani 0.652(8) 1 d D U P B 1
H17A H 0.507312 0.142192 0.005892 0.095 Uiso 0.652(8) 1 calc R U P B 1
H17B H 0.443920 0.224903 0.104627 0.095 Uiso 0.652(8) 1 calc R U P B 1
H17C H 0.571393 0.150478 0.118942 0.095 Uiso 0.652(8) 1 calc R U P B 1
C18 C 0.7276(18) 0.3519(16) 0.2564(11) 0.072(4) Uani 0.652(8) 1 d D U P B 1
H18A H 0.748833 0.419816 0.313427 0.108 Uiso 0.652(8) 1 calc R U P B 1
H18B H 0.814115 0.314543 0.235695 0.108 Uiso 0.652(8) 1 calc R U P B 1
H18C H 0.659899 0.297669 0.278884 0.108 Uiso 0.652(8) 1 calc R U P B 1
C9' C 0.7276(14) 0.5125(11) 0.1417(17) 0.044(5) Uani 0.348(8) 1 d D U P B 2
H9' H 0.743416 0.535796 0.075060 0.053 Uiso 0.348(8) 1 calc R U P B 2
C10' C 0.5682(13) 0.5085(11) 0.1584(14) 0.061(4) Uani 0.348(8) 1 d D U P B 2
H10C H 0.518931 0.536524 0.104724 0.073 Uiso 0.348(8) 1 calc R U P B 2
H10D H 0.546500 0.555674 0.227420 0.073 Uiso 0.348(8) 1 calc R U P B 2
C11' C 0.5265(14) 0.3794(13) 0.1498(13) 0.070(5) Uani 0.348(8) 1 d D U P B 2
H11' H 0.424019 0.356638 0.136053 0.083 Uiso 0.348(8) 1 calc R U P B 2
C12' C 0.6218(16) 0.3230(14) 0.0617(12) 0.048(8) Uani 0.348(8) 1 d D U P B 2
C13' C 0.7593(11) 0.3835(9) 0.1218(8) 0.036(3) Uani 0.348(8) 1 d D U P B 2
C14' C 0.747(2) 0.353(3) 0.2274(14) 0.053(6) Uani 0.348(8) 1 d D U P B 2
H14C H 0.797417 0.413271 0.282400 0.064 Uiso 0.348(8) 1 calc R U P B 2
H14D H 0.785009 0.277969 0.225600 0.064 Uiso 0.348(8) 1 calc R U P B 2
C15' C 0.5855(18) 0.3473(16) 0.2441(12) 0.079(6) Uani 0.348(8) 1 d D U P B 2
H15C H 0.548744 0.268752 0.247488 0.095 Uiso 0.348(8) 1 calc R U P B 2
H15D H 0.562089 0.402624 0.308464 0.095 Uiso 0.348(8) 1 calc R U P B 2
C16' C 0.603(2) 0.3458(19) -0.0435(14) 0.081(6) Uani 0.348(8) 1 d D U P B 2
H16D H 0.668960 0.302973 -0.091105 0.122 Uiso 0.348(8) 1 calc R U P B 2
H16E H 0.621552 0.428431 -0.038970 0.122 Uiso 0.348(8) 1 calc R U P B 2
H16F H 0.506701 0.320780 -0.069113 0.122 Uiso 0.348(8) 1 calc R U P B 2
C17' C 0.613(2) 0.1905(12) 0.0450(15) 0.070(5) Uani 0.348(8) 1 d D U P B 2
H17D H 0.520047 0.157687 0.017120 0.105 Uiso 0.348(8) 1 calc R U P B 2
H17E H 0.629868 0.170721 0.111142 0.105 Uiso 0.348(8) 1 calc R U P B 2
H17F H 0.684851 0.159067 -0.003906 0.105 Uiso 0.348(8) 1 calc R U P B 2
C18' C 0.8978(14) 0.3559(14) 0.0699(12) 0.059(4) Uani 0.348(8) 1 d D U P B 2
H18D H 0.973530 0.409798 0.107355 0.089 Uiso 0.348(8) 1 calc R U P B 2
H18E H 0.892272 0.363145 -0.001720 0.089 Uiso 0.348(8) 1 calc R U P B 2
H18F H 0.917004 0.276938 0.070700 0.089 Uiso 0.348(8) 1 calc R U P B 2
C19 C 0.7453(6) 0.7253(5) 0.4646(4) 0.0566(13) Uani 1 1 d . U . . .
H19A H 0.799243 0.680153 0.502364 0.068 Uiso 1 1 calc R U . . .
H19B H 0.727575 0.678489 0.393145 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6060(5) 0.7472(5) 0.5165(4) 0.0502(11) Uani 1 1 d . U . . .
H20A H 0.555622 0.797691 0.480951 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5167(6) 0.6328(6) 0.5032(5) 0.0603(14) Uani 1 1 d . U . . .
H21A H 0.496927 0.599244 0.429435 0.091 Uiso 1 1 calc R U . . .
H21B H 0.428207 0.646305 0.539170 0.091 Uiso 1 1 calc R U . . .
H21C H 0.567927 0.579593 0.532332 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6267(5) 0.8091(5) 0.6306(4) 0.0450(10) Uani 1 1 d . U . . .
C23 C 0.6894(6) 0.7564(5) 0.7004(4) 0.0586(13) Uani 1 1 d . U . . .
H23A H 0.719749 0.681242 0.676391 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7081(6) 0.8123(6) 0.8048(5) 0.0660(15) Uani 1 1 d . U . . .
H24A H 0.749029 0.774426 0.851427 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6683(7) 0.9193(6) 0.8393(5) 0.0651(16) Uani 1 1 d . U . . .
H25A H 0.683014 0.957710 0.910061 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6066(8) 0.9734(6) 0.7731(6) 0.0751(19) Uani 1 1 d . U . . .
H26A H 0.576795 1.048602 0.798155 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5873(7) 0.9176(6) 0.6676(5) 0.0619(14) Uani 1 1 d . U . . .
H27A H 0.546216 0.956344 0.621699 0.074 Uiso 1 1 calc R U . . .
P1A P -0.04770(11) 0.12547(9) 0.59837(8) 0.0422(3) Uani 1 1 d . . . . .
P2A P -0.03706(11) 0.30001(9) 0.75797(8) 0.0408(3) Uani 1 1 d . . . . .
O1A O 0.0701(5) 0.4082(3) 0.7423(3) 0.0635(11) Uani 1 1 d . . . . .
N1A N -0.1196(5) 0.2560(4) 0.6406(3) 0.0486(10) Uani 1 1 d . . . . .
N2A N 0.0523(4) 0.1814(4) 0.7106(3) 0.0451(9) Uani 1 1 d . . . . .
N3A N 0.0609(6) 0.1361(5) 0.5048(4) 0.0736(17) Uani 1 1 d . . . . .
H3NA H 0.043153 0.087184 0.444636 0.088 Uiso 1 1 calc R U . . .
C1A C -0.2442(6) 0.2961(5) 0.6019(5) 0.0659(16) Uani 1 1 d D U . . .
C2A C -0.3715(17) 0.2266(19) 0.637(2) 0.113(9) Uani 0.414(17) 1 d D U P C 1
H2D H -0.367872 0.144444 0.604172 0.169 Uiso 0.414(17) 1 calc R U P C 1
H2E H -0.458995 0.253163 0.615612 0.169 Uiso 0.414(17) 1 calc R U P C 1
H2F H -0.367690 0.238309 0.712010 0.169 Uiso 0.414(17) 1 calc R U P C 1
C3A C -0.257(2) 0.4250(11) 0.648(2) 0.115(9) Uani 0.414(17) 1 d D U P C 1
H3D H -0.250953 0.441019 0.723247 0.172 Uiso 0.414(17) 1 calc R U P C 1
H3E H -0.347888 0.446080 0.626307 0.172 Uiso 0.414(17) 1 calc R U P C 1
H3F H -0.181126 0.470061 0.622509 0.172 Uiso 0.414(17) 1 calc R U P C 1
C4A C -0.244(3) 0.269(3) 0.4843(9) 0.135(11) Uani 0.414(17) 1 d D U P C 1
H4D H -0.199563 0.197016 0.458014 0.202 Uiso 0.414(17) 1 calc R U P C 1
H4E H -0.191997 0.331812 0.461762 0.202 Uiso 0.414(17) 1 calc R U P C 1
H4F H -0.341161 0.260031 0.457428 0.202 Uiso 0.414(17) 1 calc R U P C 1
C2B C -0.3442(17) 0.338(2) 0.6863(11) 0.143(9) Uani 0.586(17) 1 d D U P C 2
H2G H -0.367590 0.277667 0.723012 0.214 Uiso 0.586(17) 1 calc R U P C 2
H2H H -0.430130 0.357840 0.656170 0.214 Uiso 0.586(17) 1 calc R U P C 2
H2I H -0.300391 0.406774 0.734854 0.214 Uiso 0.586(17) 1 calc R U P C 2
C3B C -0.1860(16) 0.3986(12) 0.5553(14) 0.112(6) Uani 0.586(17) 1 d D U P C 2
H3G H -0.127729 0.369236 0.495961 0.168 Uiso 0.586(17) 1 calc R U P C 2
H3H H -0.129286 0.455193 0.608001 0.168 Uiso 0.586(17) 1 calc R U P C 2
H3I H -0.264652 0.435336 0.532679 0.168 Uiso 0.586(17) 1 calc R U P C 2
C4B C -0.3151(19) 0.2023(11) 0.5130(12) 0.124(8) Uani 0.586(17) 1 d D U P C 2
H4G H -0.350318 0.136050 0.539451 0.186 Uiso 0.586(17) 1 calc R U P C 2
H4H H -0.246648 0.177909 0.459286 0.186 Uiso 0.586(17) 1 calc R U P C 2
H4I H -0.393557 0.233216 0.483618 0.186 Uiso 0.586(17) 1 calc R U P C 2
C5A C 0.1270(6) 0.1151(5) 0.7706(5) 0.0584(13) Uani 1 1 d . U . . .
C6A C 0.0263(7) 0.0459(6) 0.8248(6) 0.0706(15) Uani 1 1 d . U . . .
H6D H -0.038505 -0.005097 0.773670 0.106 Uiso 1 1 calc R U . . .
H6E H -0.027138 0.098470 0.875166 0.106 Uiso 1 1 calc R U . . .
H6F H 0.079534 -0.000445 0.860603 0.106 Uiso 1 1 calc R U . . .
C7A C 0.2184(8) 0.0351(8) 0.6974(8) 0.097(3) Uani 1 1 d . U . . .
H7D H 0.158639 -0.018810 0.644668 0.146 Uiso 1 1 calc R U . . .
H7E H 0.271009 -0.008189 0.736674 0.146 Uiso 1 1 calc R U . . .
H7F H 0.284247 0.080774 0.663944 0.146 Uiso 1 1 calc R U . . .
C8A C 0.2218(9) 0.2002(8) 0.8516(8) 0.099(3) Uani 1 1 d . U . . .
H8D H 0.163655 0.245815 0.903690 0.149 Uiso 1 1 calc R U . . .
H8E H 0.278765 0.251591 0.817826 0.149 Uiso 1 1 calc R U . . .
H8F H 0.283596 0.157483 0.885020 0.149 Uiso 1 1 calc R U . . .
C9A C 0.1018(6) 0.5068(5) 0.8249(4) 0.0545(13) Uani 1 1 d . U . . .
H9B H 0.127645 0.478110 0.886589 0.065 Uiso 1 1 calc R U . . .
C10A C -0.0073(7) 0.5926(6) 0.8593(5) 0.0719(17) Uani 1 1 d . U . . .
H10E H -0.034572 0.595934 0.931465 0.086 Uiso 1 1 calc R U . . .
H10F H -0.092197 0.573049 0.813647 0.086 Uiso 1 1 calc R U . . .
C11A C 0.0709(6) 0.7080(5) 0.8495(5) 0.0650(14) Uani 1 1 d . U . . .
H11B H 0.029841 0.778780 0.889993 0.078 Uiso 1 1 calc R U . . .
C12A C 0.2215(6) 0.6935(5) 0.8828(4) 0.0505(12) Uani 1 1 d . U . . .
C13A C 0.2304(6) 0.5786(5) 0.8003(4) 0.0560(13) Uani 1 1 d . U . . .
C14A C 0.1888(8) 0.6113(6) 0.7011(5) 0.0662(15) Uani 1 1 d . U . . .
H14E H 0.145521 0.543312 0.649998 0.079 Uiso 1 1 calc R U . . .
H14F H 0.271605 0.643855 0.670160 0.079 Uiso 1 1 calc R U . . .
C15A C 0.0831(9) 0.7014(7) 0.7347(6) 0.0797(18) Uani 1 1 d . U . . .
H15E H 0.118384 0.776622 0.722101 0.096 Uiso 1 1 calc R U . . .
H15F H -0.008387 0.676353 0.697855 0.096 Uiso 1 1 calc R U . . .
C16A C 0.2346(9) 0.6861(6) 0.9953(5) 0.0804(19) Uani 1 1 d . U . . .
H16G H 0.220542 0.761295 1.041017 0.121 Uiso 1 1 calc R U . . .
H16H H 0.328305 0.663880 1.008482 0.121 Uiso 1 1 calc R U . . .
H16I H 0.163399 0.628319 1.008619 0.121 Uiso 1 1 calc R U . . .
C17A C 0.3289(8) 0.7893(6) 0.8690(7) 0.083(2) Uani 1 1 d . U . . .
H17G H 0.341706 0.784037 0.795100 0.124 Uiso 1 1 calc R U . . .
H17H H 0.418677 0.781213 0.901393 0.124 Uiso 1 1 calc R U . . .
H17I H 0.295302 0.864322 0.901666 0.124 Uiso 1 1 calc R U . . .
C18A C 0.3639(7) 0.5208(6) 0.7981(7) 0.082(2) Uani 1 1 d . U . . .
H18G H 0.350237 0.442451 0.754111 0.122 Uiso 1 1 calc R U . . .
H18H H 0.390416 0.517317 0.868382 0.122 Uiso 1 1 calc R U . . .
H18I H 0.438566 0.564637 0.770187 0.122 Uiso 1 1 calc R U . . .
C19A C 0.1839(8) 0.2186(6) 0.5115(5) 0.0760(19) Uani 1 1 d . U . . .
H19C H 0.269678 0.177865 0.514307 0.091 Uiso 1 1 calc R U . . .
H19D H 0.180959 0.278525 0.576787 0.091 Uiso 1 1 calc R U . . .
C20A C 0.1941(6) 0.2767(5) 0.4219(4) 0.0588(13) Uani 1 1 d . U . . .
H20B H 0.108259 0.319616 0.422808 0.071 Uiso 1 1 calc R U . . .
C21A C 0.3187(8) 0.3649(6) 0.4399(5) 0.0730(18) Uani 1 1 d . U . . .
H21D H 0.309580 0.420502 0.506047 0.109 Uiso 1 1 calc R U . . .
H21E H 0.322457 0.405227 0.383847 0.109 Uiso 1 1 calc R U . . .
H21F H 0.405127 0.326126 0.441304 0.109 Uiso 1 1 calc R U . . .
C22A C 0.1973(5) 0.1938(4) 0.3154(4) 0.0496(11) Uani 1 1 d . U . . .
C23A C 0.2637(8) 0.0942(6) 0.2949(6) 0.0738(18) Uani 1 1 d . U . . .
H23B H 0.310099 0.072755 0.349935 0.089 Uiso 1 1 calc R U . . .
C24A C 0.2653(9) 0.0237(7) 0.1963(6) 0.080(2) Uani 1 1 d . U . . .
H24B H 0.311991 -0.045200 0.184479 0.096 Uiso 1 1 calc R U . . .
C25A C 0.2013(10) 0.0524(7) 0.1177(6) 0.083(2) Uani 1 1 d . U . . .
H25B H 0.203202 0.004434 0.049853 0.100 Uiso 1 1 calc R U . . .
C26A C 0.1328(9) 0.1515(8) 0.1356(6) 0.090(2) Uani 1 1 d . U . . .
H26B H 0.085298 0.171579 0.080290 0.108 Uiso 1 1 calc R U . . .
C27A C 0.1329(8) 0.2210(7) 0.2324(5) 0.0756(17) Uani 1 1 d . U . . .
H27B H 0.087095 0.290308 0.243277 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.658(5) . ?
P1 N2 1.721(5) . ?
P1 N1 1.727(4) . ?
P2 O1 1.638(4) . ?
P2 N1 1.706(4) . ?
P2 N2 1.706(4) . ?
O1 C9' 1.162(18) . ?
O1 C9 1.474(8) . ?
N1 C1 1.453(7) . ?
N2 C5 1.475(7) . ?
N3 C19 1.468(7) . ?
N3 H3N 0.8800 . ?
C1 C4 1.497(10) . ?
C1 C2 1.514(11) . ?
C1 C3 1.535(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.487(10) . ?
C5 C8' 1.507(11) . ?
C5 C6 1.517(9) . ?
C5 C7' 1.532(11) . ?
C5 C6' 1.561(11) . ?
C5 C8 1.579(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6' H6A' 0.9800 . ?
C6' H6B' 0.9800 . ?
C6' H6C' 0.9800 . ?
C7' H7A' 0.9800 . ?
C7' H7B' 0.9800 . ?
C7' H7C' 0.9800 . ?
C8' H8A' 0.9800 . ?
C8' H8B' 0.9800 . ?
C8' H8C' 0.9800 . ?
C9 C13 1.551(10) . ?
C9 C10 1.552(11) . ?
C9 H9 1.0000 . ?
C10 C11 1.542(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.514(13) . ?
C11 C12 1.546(16) . ?
C11 H11 1.0000 . ?
C12 C16 1.499(14) . ?
C12 C17 1.543(14) . ?
C12 C13 1.569(10) . ?
C13 C18 1.526(14) . ?
C13 C14 1.529(11) . ?
C14 C15 1.556(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9' C10' 1.539(15) . ?
C9' C13' 1.559(12) . ?
C9' H9' 1.0000 . ?
C10' C11' 1.544(15) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C15' 1.516(17) . ?
C11' C12' 1.546(18) . ?
C11' H11' 1.0000 . ?
C12' C16' 1.502(17) . ?
C12' C17' 1.546(16) . ?
C12' C13' 1.568(13) . ?
C13' C18' 1.519(14) . ?
C13' C14' 1.537(14) . ?
C14' C15' 1.561(17) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19 C20 1.515(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.529(7) . ?
C20 C21 1.530(8) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.360(8) . ?
C22 C23 1.397(8) . ?
C23 C24 1.397(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.341(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.368(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.410(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
P1A N3A 1.647(5) . ?
P1A N1A 1.728(4) . ?
P1A N2A 1.734(4) . ?
P2A O1A 1.643(4) . ?
P2A N1A 1.696(4) . ?
P2A N2A 1.707(4) . ?
O1A C9A 1.422(6) . ?
N1A C1A 1.454(7) . ?
N2A C5A 1.470(7) . ?
N3A C19A 1.465(7) . ?
N3A H3NA 0.8800 . ?
C1A C2B 1.499(10) . ?
C1A C4A 1.522(11) . ?
C1A C3A 1.535(11) . ?
C1A C4B 1.538(9) . ?
C1A C2A 1.555(11) . ?
C1A C3B 1.570(10) . ?
C2A H2D 0.9800 . ?
C2A H2E 0.9800 . ?
C2A H2F 0.9800 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C2B H2G 0.9800 . ?
C2B H2H 0.9800 . ?
C2B H2I 0.9800 . ?
C3B H3G 0.9800 . ?
C3B H3H 0.9800 . ?
C3B H3I 0.9800 . ?
C4B H4G 0.9800 . ?
C4B H4H 0.9800 . ?
C4B H4I 0.9800 . ?
C5A C6A 1.518(8) . ?
C5A C7A 1.525(10) . ?
C5A C8A 1.532(10) . ?
C6A H6D 0.9800 . ?
C6A H6E 0.9800 . ?
C6A H6F 0.9800 . ?
C7A H7D 0.9800 . ?
C7A H7E 0.9800 . ?
C7A H7F 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A C10A 1.517(9) . ?
C9A C13A 1.527(8) . ?
C9A H9B 1.0000 . ?
C10A C11A 1.554(9) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A C15A 1.518(10) . ?
C11A C12A 1.538(8) . ?
C11A H11B 1.0000 . ?
C12A C17A 1.525(8) . ?
C12A C16A 1.527(9) . ?
C12A C13A 1.552(8) . ?
C13A C18A 1.495(9) . ?
C13A C14A 1.523(9) . ?
C14A C15A 1.526(10) . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A C20A 1.517(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.508(8) . ?
C20A C22A 1.528(7) . ?
C20A H20B 1.0000 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A C23A 1.366(9) . ?
C22A C27A 1.379(9) . ?
C23A C24A 1.384(11) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.335(12) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.373(12) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.359(11) . ?
C26A H26B 0.9500 . ?
C27A H27B 0.9500 . ?

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
N3 P1 N2 105.1(2) . . ?
N3 P1 N1 107.1(2) . . ?
N2 P1 N1 80.4(2) . . ?
O1 P2 N1 101.9(2) . . ?
O1 P2 N2 103.4(3) . . ?
N1 P2 N2 81.5(2) . . ?
C9' O1 P2 127.9(9) . . ?
C9 O1 P2 121.2(4) . . ?
C1 N1 P2 127.3(4) . . ?
C1 N1 P1 126.7(4) . . ?
P2 N1 P1 98.5(2) . . ?
C5 N2 P2 130.2(4) . . ?
C5 N2 P1 128.1(4) . . ?
P2 N2 P1 98.7(2) . . ?
C19 N3 P1 125.9(4) . . ?
C19 N3 H3N 117.1 . . ?
P1 N3 H3N 117.1 . . ?
N1 C1 C4 111.7(6) . . ?
N1 C1 C2 110.4(6) . . ?
C4 C1 C2 111.7(8) . . ?
N1 C1 C3 108.6(6) . . ?
C4 C1 C3 109.3(8) . . ?
C2 C1 C3 104.9(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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.1(8) . . ?
N2 C5 C8' 111.9(9) . . ?
N2 C5 C6 108.3(6) . . ?
C7 C5 C6 115.7(8) . . ?
N2 C5 C7' 107.6(9) . . ?
C8' C5 C7' 110.7(10) . . ?
N2 C5 C6' 107.9(8) . . ?
C8' C5 C6' 110.2(9) . . ?
C7' C5 C6' 108.5(9) . . ?
N2 C5 C8 106.3(7) . . ?
C7 C5 C8 110.9(9) . . ?
C6 C5 C8 106.1(7) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C5 C7' H7A' 109.5 . . ?
C5 C7' H7B' 109.5 . . ?
H7A' C7' H7B' 109.5 . . ?
C5 C7' H7C' 109.5 . . ?
H7A' C7' H7C' 109.5 . . ?
H7B' C7' H7C' 109.5 . . ?
C5 C8' H8A' 109.5 . . ?
C5 C8' H8B' 109.5 . . ?
H8A' C8' H8B' 109.5 . . ?
C5 C8' H8C' 109.5 . . ?
H8A' C8' H8C' 109.5 . . ?
H8B' C8' H8C' 109.5 . . ?
O1 C9 C13 109.3(6) . . ?
O1 C9 C10 124.6(9) . . ?
C13 C9 C10 103.5(5) . . ?
O1 C9 H9 106.1 . . ?
C13 C9 H9 106.1 . . ?
C10 C9 H9 106.1 . . ?
C11 C10 C9 102.8(6) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C15 C11 C10 107.7(7) . . ?
C15 C11 C12 104.2(8) . . ?
C10 C11 C12 101.7(7) . . ?
C15 C11 H11 114.0 . . ?
C10 C11 H11 114.0 . . ?
C12 C11 H11 114.0 . . ?
C16 C12 C17 106.7(10) . . ?
C16 C12 C11 115.4(10) . . ?
C17 C12 C11 113.5(9) . . ?
C16 C12 C13 114.8(8) . . ?
C17 C12 C13 113.5(9) . . ?
C11 C12 C13 92.8(8) . . ?
C18 C13 C14 113.5(9) . . ?
C18 C13 C9 115.0(8) . . ?
C14 C13 C9 105.9(8) . . ?
C18 C13 C12 117.4(10) . . ?
C14 C13 C12 103.0(7) . . ?
C9 C13 C12 100.3(7) . . ?
C13 C14 C15 104.1(6) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
C11 C15 C14 102.5(7) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C9' C10' 108.6(14) . . ?
O1 C9' C13' 124.0(13) . . ?
C10' C9' C13' 103.3(9) . . ?
O1 C9' H9' 106.6 . . ?
C10' C9' H9' 106.6 . . ?
C13' C9' H9' 106.6 . . ?
C9' C10' C11' 103.4(9) . . ?
C9' C10' H10C 111.1 . . ?
C11' C10' H10C 111.1 . . ?
C9' C10' H10D 111.1 . . ?
C11' C10' H10D 111.1 . . ?
H10C C10' H10D 109.0 . . ?
C15' C11' C10' 108.3(13) . . ?
C15' C11' C12' 103.6(11) . . ?
C10' C11' C12' 101.0(10) . . ?
C15' C11' H11' 114.2 . . ?
C10' C11' H11' 114.2 . . ?
C12' C11' H11' 114.2 . . ?
C16' C12' C17' 106.0(14) . . ?
C16' C12' C11' 119.0(15) . . ?
C17' C12' C11' 111.9(12) . . ?
C16' C12' C13' 114.5(11) . . ?
C17' C12' C13' 112.5(13) . . ?
C11' C12' C13' 92.8(10) . . ?
C18' C13' C14' 113.5(11) . . ?
C18' C13' C9' 114.7(10) . . ?
C14' C13' C9' 105.6(13) . . ?
C18' C13' C12' 117.2(10) . . ?
C14' C13' C12' 103.7(10) . . ?
C9' C13' C12' 100.7(10) . . ?
C13' C14' C15' 102.7(10) . . ?
C13' C14' H14C 111.2 . . ?
C15' C14' H14C 111.2 . . ?
C13' C14' H14D 111.2 . . ?
C15' C14' H14D 111.2 . . ?
H14C C14' H14D 109.1 . . ?
C11' C15' C14' 103.6(10) . . ?
C11' C15' H15C 111.0 . . ?
C14' C15' H15C 111.0 . . ?
C11' C15' H15D 111.0 . . ?
C14' C15' H15D 111.0 . . ?
H15C C15' H15D 109.0 . . ?
C12' C16' H16D 109.5 . . ?
C12' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C12' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C12' C17' H17D 109.5 . . ?
C12' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C12' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C13' C18' H18D 109.5 . . ?
C13' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C13' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N3 C19 C20 113.1(4) . . ?
N3 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C22 111.4(4) . . ?
C19 C20 C21 109.3(4) . . ?
C22 C20 C21 111.4(4) . . ?
C19 C20 H20A 108.2 . . ?
C22 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.6(5) . . ?
C27 C22 C20 121.5(5) . . ?
C23 C22 C20 120.9(5) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.9(6) . . ?
C22 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
N3A P1A N1A 108.3(3) . . ?
N3A P1A N2A 104.1(2) . . ?
N1A P1A N2A 80.2(2) . . ?
O1A P2A N1A 102.1(2) . . ?
O1A P2A N2A 104.1(2) . . ?
N1A P2A N2A 81.9(2) . . ?
C9A O1A P2A 121.0(3) . . ?
C1A N1A P2A 129.6(4) . . ?
C1A N1A P1A 128.9(3) . . ?
P2A N1A P1A 98.8(2) . . ?
C5A N2A P2A 127.1(4) . . ?
C5A N2A P1A 126.3(4) . . ?
P2A N2A P1A 98.1(2) . . ?
C19A N3A P1A 126.6(4) . . ?
C19A N3A H3NA 116.7 . . ?
P1A N3A H3NA 116.7 . . ?
N1A C1A C2B 112.2(8) . . ?
N1A C1A C4A 109.8(10) . . ?
N1A C1A C3A 112.3(8) . . ?
C4A C1A C3A 111.1(10) . . ?
N1A C1A C4B 110.6(7) . . ?
C2B C1A C4B 112.1(9) . . ?
N1A C1A C2A 106.0(9) . . ?
C4A C1A C2A 108.9(10) . . ?
C3A C1A C2A 108.6(9) . . ?
N1A C1A C3B 104.2(7) . . ?
C2B C1A C3B 109.9(9) . . ?
C4B C1A C3B 107.6(8) . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1A C3A H3D 109.5 . . ?
C1A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
C1A C4A H4D 109.5 . . ?
C1A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C1A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
C1A C2B H2G 109.5 . . ?
C1A C2B H2H 109.5 . . ?
H2G C2B H2H 109.5 . . ?
C1A C2B H2I 109.5 . . ?
H2G C2B H2I 109.5 . . ?
H2H C2B H2I 109.5 . . ?
C1A C3B H3G 109.5 . . ?
C1A C3B H3H 109.5 . . ?
H3G C3B H3H 109.5 . . ?
C1A C3B H3I 109.5 . . ?
H3G C3B H3I 109.5 . . ?
H3H C3B H3I 109.5 . . ?
C1A C4B H4G 109.5 . . ?
C1A C4B H4H 109.5 . . ?
H4G C4B H4H 109.5 . . ?
C1A C4B H4I 109.5 . . ?
H4G C4B H4I 109.5 . . ?
H4H C4B H4I 109.5 . . ?
N2A C5A C6A 111.8(5) . . ?
N2A C5A C7A 108.5(5) . . ?
C6A C5A C7A 110.2(6) . . ?
N2A C5A C8A 108.1(5) . . ?
C6A C5A C8A 109.2(6) . . ?
C7A C5A C8A 109.0(7) . . ?
C5A C6A H6D 109.5 . . ?
C5A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5A C7A H7D 109.5 . . ?
C5A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5A C8A H8D 109.5 . . ?
C5A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
O1A C9A C10A 120.1(5) . . ?
O1A C9A C13A 110.4(4) . . ?
C10A C9A C13A 104.8(5) . . ?
O1A C9A H9B 106.9 . . ?
C10A C9A H9B 106.9 . . ?
C13A C9A H9B 106.9 . . ?
C9A C10A C11A 102.6(5) . . ?
C9A C10A H10E 111.2 . . ?
C11A C10A H10E 111.2 . . ?
C9A C10A H10F 111.2 . . ?
C11A C10A H10F 111.2 . . ?
H10E C10A H10F 109.2 . . ?
C15A C11A C12A 103.1(5) . . ?
C15A C11A C10A 106.6(5) . . ?
C12A C11A C10A 101.6(5) . . ?
C15A C11A H11B 114.7 . . ?
C12A C11A H11B 114.7 . . ?
C10A C11A H11B 114.7 . . ?
C17A C12A C16A 106.8(6) . . ?
C17A C12A C11A 114.0(5) . . ?
C16A C12A C11A 113.4(5) . . ?
C17A C12A C13A 113.5(5) . . ?
C16A C12A C13A 115.8(5) . . ?
C11A C12A C13A 93.3(4) . . ?
C18A C13A C14A 116.1(6) . . ?
C18A C13A C9A 113.7(5) . . ?
C14A C13A C9A 104.4(5) . . ?
C18A C13A C12A 117.0(5) . . ?
C14A C13A C12A 102.2(5) . . ?
C9A C13A C12A 101.5(4) . . ?
C13A C14A C15A 104.6(5) . . ?
C13A C14A H14E 110.8 . . ?
C15A C14A H14E 110.8 . . ?
C13A C14A H14F 110.8 . . ?
C15A C14A H14F 110.8 . . ?
H14E C14A H14F 108.9 . . ?
C11A C15A C14A 102.8(5) . . ?
C11A C15A H15E 111.2 . . ?
C14A C15A H15E 111.2 . . ?
C11A C15A H15F 111.2 . . ?
C14A C15A H15F 111.2 . . ?
H15E C15A H15F 109.1 . . ?
C12A C16A H16G 109.5 . . ?
C12A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C12A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C12A C17A H17G 109.5 . . ?
C12A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C12A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C13A C18A H18G 109.5 . . ?
C13A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C13A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
N3A C19A C20A 113.8(5) . . ?
N3A C19A H19C 108.8 . . ?
C20A C19A H19C 108.8 . . ?
N3A C19A H19D 108.8 . . ?
C20A C19A H19D 108.8 . . ?
H19C C19A H19D 107.7 . . ?
C21A C20A C19A 109.4(5) . . ?
C21A C20A C22A 111.4(4) . . ?
C19A C20A C22A 114.6(5) . . ?
C21A C20A H20B 107.0 . . ?
C19A C20A H20B 107.0 . . ?
C22A C20A H20B 107.0 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22A C27A 116.5(6) . . ?
C23A C22A C20A 124.5(5) . . ?
C27A C22A C20A 119.0(5) . . ?
C22A C23A C24A 121.8(7) . . ?
C22A C23A H23B 119.1 . . ?
C24A C23A H23B 119.1 . . ?
C25A C24A C23A 120.2(7) . . ?
C25A C24A H24B 119.9 . . ?
C23A C24A H24B 119.9 . . ?
C24A C25A C26A 119.6(7) . . ?
C24A C25A H25B 120.2 . . ?
C26A C25A H25B 120.2 . . ?
C27A C26A C25A 119.9(7) . . ?
C27A C26A H26B 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C26A C27A C22A 122.0(7) . . ?
C26A C27A H27B 119.0 . . ?
C22A C27A H27B 119.0 . . ?

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
N1 P2 O1 C9' 121.8(9) . . . . ?
N2 P2 O1 C9' -154.2(9) . . . . ?
N1 P2 O1 C9 143.3(7) . . . . ?
N2 P2 O1 C9 -132.7(7) . . . . ?
O1 P2 N1 C1 -99.8(5) . . . . ?
N2 P2 N1 C1 158.2(5) . . . . ?
O1 P2 N1 P1 109.4(3) . . . . ?
N2 P2 N1 P1 7.3(2) . . . . ?
N3 P1 N1 C1 98.7(5) . . . . ?
N2 P1 N1 C1 -158.4(5) . . . . ?
N3 P1 N1 P2 -110.2(3) . . . . ?
N2 P1 N1 P2 -7.3(2) . . . . ?
O1 P2 N2 C5 91.2(5) . . . . ?
N1 P2 N2 C5 -168.5(5) . . . . ?
O1 P2 N2 P1 -107.6(2) . . . . ?
N1 P2 N2 P1 -7.4(2) . . . . ?
N3 P1 N2 C5 -85.7(5) . . . . ?
N1 P1 N2 C5 169.0(5) . . . . ?
N3 P1 N2 P2 112.6(3) . . . . ?
N1 P1 N2 P2 7.3(2) . . . . ?
N2 P1 N3 C19 -37.5(6) . . . . ?
N1 P1 N3 C19 46.9(6) . . . . ?
P2 N1 C1 C4 46.1(9) . . . . ?
P1 N1 C1 C4 -170.8(7) . . . . ?
P2 N1 C1 C2 171.0(7) . . . . ?
P1 N1 C1 C2 -45.9(8) . . . . ?
P2 N1 C1 C3 -74.5(8) . . . . ?
P1 N1 C1 C3 68.6(8) . . . . ?
P2 N2 C5 C7 -147.0(11) . . . . ?
P1 N2 C5 C7 57.0(12) . . . . ?
P2 N2 C5 C8' 9.2(15) . . . . ?
P1 N2 C5 C8' -146.8(14) . . . . ?
P2 N2 C5 C6 86.3(9) . . . . ?
P1 N2 C5 C6 -69.7(8) . . . . ?
P2 N2 C5 C7' -112.6(11) . . . . ?
P1 N2 C5 C7' 91.3(11) . . . . ?
P2 N2 C5 C6' 130.6(14) . . . . ?
P1 N2 C5 C6' -25.5(14) . . . . ?
P2 N2 C5 C8 -27.3(10) . . . . ?
P1 N2 C5 C8 176.6(8) . . . . ?
P2 O1 C9 C13 171.4(5) . . . . ?
P2 O1 C9 C10 -65.8(9) . . . . ?
O1 C9 C10 C11 -126.0(7) . . . . ?
C13 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 C15 72.8(9) . . . . ?
C9 C10 C11 C12 -36.4(9) . . . . ?
C15 C11 C12 C16 -173.7(7) . . . . ?
C10 C11 C12 C16 -61.8(9) . . . . ?
C15 C11 C12 C17 62.7(10) . . . . ?
C10 C11 C12 C17 174.6(8) . . . . ?
C15 C11 C12 C13 -54.5(8) . . . . ?
C10 C11 C12 C13 57.4(8) . . . . ?
O1 C9 C13 C18 -61.8(12) . . . . ?
C10 C9 C13 C18 163.6(10) . . . . ?
O1 C9 C13 C14 64.5(9) . . . . ?
C10 C9 C13 C14 -70.2(8) . . . . ?
O1 C9 C13 C12 171.4(8) . . . . ?
C10 C9 C13 C12 36.7(10) . . . . ?
C16 C12 C13 C18 -62.7(14) . . . . ?
C17 C12 C13 C18 60.5(14) . . . . ?
C11 C12 C13 C18 177.6(9) . . . . ?
C16 C12 C13 C14 171.7(10) . . . . ?
C17 C12 C13 C14 -65.1(12) . . . . ?
C11 C12 C13 C14 52.1(9) . . . . ?
C16 C12 C13 C9 62.6(12) . . . . ?
C17 C12 C13 C9 -174.2(10) . . . . ?
C11 C12 C13 C9 -57.1(8) . . . . ?
C18 C13 C14 C15 -160.4(10) . . . . ?
C9 C13 C14 C15 72.5(9) . . . . ?
C12 C13 C14 C15 -32.4(10) . . . . ?
C10 C11 C15 C14 -70.7(9) . . . . ?
C12 C11 C15 C14 36.8(10) . . . . ?
C13 C14 C15 C11 -2.1(10) . . . . ?
P2 O1 C9' C10' -128.0(11) . . . . ?
P2 O1 C9' C13' 110.7(15) . . . . ?
O1 C9' C10' C11' -131.6(13) . . . . ?
C13' C9' C10' C11' 1.6(17) . . . . ?
C9' C10' C11' C15' 70.2(16) . . . . ?
C9' C10' C11' C12' -38.2(16) . . . . ?
C15' C11' C12' C16' -174.4(14) . . . . ?
C10' C11' C12' C16' -62.3(16) . . . . ?
C15' C11' C12' C17' 61.3(15) . . . . ?
C10' C11' C12' C17' 173.5(13) . . . . ?
C15' C11' C12' C13' -54.3(12) . . . . ?
C10' C11' C12' C13' 57.8(12) . . . . ?
O1 C9' C13' C18' -74.8(19) . . . . ?
C10' C9' C13' C18' 161.6(13) . . . . ?
O1 C9' C13' C14' 50.9(18) . . . . ?
C10' C9' C13' C14' -72.8(15) . . . . ?
O1 C9' C13' C12' 158.5(15) . . . . ?
C10' C9' C13' C12' 34.8(16) . . . . ?
C16' C12' C13' C18' -57.8(19) . . . . ?
C17' C12' C13' C18' 63.3(17) . . . . ?
C11' C12' C13' C18' 178.5(11) . . . . ?
C16' C12' C13' C14' 176.4(17) . . . . ?
C17' C12' C13' C14' -62.5(18) . . . . ?
C11' C12' C13' C14' 52.7(14) . . . . ?
C16' C12' C13' C9' 67.3(18) . . . . ?
C17' C12' C13' C9' -171.6(14) . . . . ?
C11' C12' C13' C9' -56.4(12) . . . . ?
C18' C13' C14' C15' -160.7(15) . . . . ?
C9' C13' C14' C15' 72.9(17) . . . . ?
C12' C13' C14' C15' -32.5(19) . . . . ?
C10' C11' C15' C14' -69.8(17) . . . . ?
C12' C11' C15' C14' 36.9(18) . . . . ?
C13' C14' C15' C11' -2(2) . . . . ?
P1 N3 C19 C20 -137.8(5) . . . . ?
N3 C19 C20 C22 -64.3(6) . . . . ?
N3 C19 C20 C21 172.2(5) . . . . ?
C19 C20 C22 C27 115.0(6) . . . . ?
C21 C20 C22 C27 -122.6(6) . . . . ?
C19 C20 C22 C23 -63.9(6) . . . . ?
C21 C20 C22 C23 58.5(7) . . . . ?
C27 C22 C23 C24 1.3(8) . . . . ?
C20 C22 C23 C24 -179.7(5) . . . . ?
C22 C23 C24 C25 -1.4(9) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C25 C26 C27 -1.3(11) . . . . ?
C23 C22 C27 C26 -1.3(9) . . . . ?
C20 C22 C27 C26 179.7(6) . . . . ?
C25 C26 C27 C22 1.3(11) . . . . ?
N1A P2A O1A C9A 144.9(5) . . . . ?
N2A P2A O1A C9A -130.5(5) . . . . ?
O1A P2A N1A C1A -87.0(5) . . . . ?
N2A P2A N1A C1A 170.3(5) . . . . ?
O1A P2A N1A P1A 110.5(3) . . . . ?
N2A P2A N1A P1A 7.8(2) . . . . ?
N3A P1A N1A C1A 87.9(5) . . . . ?
N2A P1A N1A C1A -170.4(5) . . . . ?
N3A P1A N1A P2A -109.4(3) . . . . ?
N2A P1A N1A P2A -7.7(2) . . . . ?
O1A P2A N2A C5A 102.6(5) . . . . ?
N1A P2A N2A C5A -156.9(5) . . . . ?
O1A P2A N2A P1A -108.2(2) . . . . ?
N1A P2A N2A P1A -7.7(2) . . . . ?
N3A P1A N2A C5A -96.3(5) . . . . ?
N1A P1A N2A C5A 157.1(5) . . . . ?
N3A P1A N2A P2A 114.2(3) . . . . ?
N1A P1A N2A P2A 7.6(2) . . . . ?
N1A P1A N3A C19A 58.5(7) . . . . ?
N2A P1A N3A C19A -25.6(7) . . . . ?
P2A N1A C1A C2B -30.3(12) . . . . ?
P1A N1A C1A C2B 127.2(11) . . . . ?
P2A N1A C1A C4A 156.9(13) . . . . ?
P1A N1A C1A C4A -45.6(14) . . . . ?
P2A N1A C1A C3A 32.8(13) . . . . ?
P1A N1A C1A C3A -169.7(12) . . . . ?
P2A N1A C1A C4B -156.3(9) . . . . ?
P1A N1A C1A C4B 1.3(11) . . . . ?
P2A N1A C1A C2A -85.7(12) . . . . ?
P1A N1A C1A C2A 71.9(12) . . . . ?
P2A N1A C1A C3B 88.4(9) . . . . ?
P1A N1A C1A C3B -114.0(8) . . . . ?
P2A N2A C5A C6A 71.3(6) . . . . ?
P1A N2A C5A C6A -69.7(7) . . . . ?
P2A N2A C5A C7A -167.0(5) . . . . ?
P1A N2A C5A C7A 52.0(7) . . . . ?
P2A N2A C5A C8A -49.0(7) . . . . ?
P1A N2A C5A C8A 170.0(5) . . . . ?
P2A O1A C9A C10A -72.8(7) . . . . ?
P2A O1A C9A C13A 165.0(4) . . . . ?
O1A C9A C10A C11A -124.1(5) . . . . ?
C13A C9A C10A C11A 0.7(6) . . . . ?
C9A C10A C11A C15A 71.3(6) . . . . ?
C9A C10A C11A C12A -36.3(6) . . . . ?
C15A C11A C12A C17A 62.9(7) . . . . ?
C10A C11A C12A C17A 173.2(5) . . . . ?
C15A C11A C12A C16A -174.7(5) . . . . ?
C10A C11A C12A C16A -64.4(6) . . . . ?
C15A C11A C12A C13A -54.7(5) . . . . ?
C10A C11A C12A C13A 55.6(5) . . . . ?
O1A C9A C13A C18A -68.0(7) . . . . ?
C10A C9A C13A C18A 161.2(6) . . . . ?
O1A C9A C13A C14A 59.5(6) . . . . ?
C10A C9A C13A C14A -71.3(6) . . . . ?
O1A C9A C13A C12A 165.5(5) . . . . ?
C10A C9A C13A C12A 34.7(6) . . . . ?
C17A C12A C13A C18A 62.7(8) . . . . ?
C16A C12A C13A C18A -61.3(8) . . . . ?
C11A C12A C13A C18A -179.3(6) . . . . ?
C17A C12A C13A C14A -65.4(7) . . . . ?
C16A C12A C13A C14A 170.6(6) . . . . ?
C11A C12A C13A C14A 52.6(5) . . . . ?
C17A C12A C13A C9A -173.0(6) . . . . ?
C16A C12A C13A C9A 63.0(7) . . . . ?
C11A C12A C13A C9A -55.0(5) . . . . ?
C18A C13A C14A C15A -161.4(6) . . . . ?
C9A C13A C14A C15A 72.6(6) . . . . ?
C12A C13A C14A C15A -32.7(7) . . . . ?
C12A C11A C15A C14A 36.6(6) . . . . ?
C10A C11A C15A C14A -69.9(7) . . . . ?
C13A C14A C15A C11A -2.0(7) . . . . ?
P1A N3A C19A C20A -133.6(6) . . . . ?
N3A C19A C20A C21A 176.4(6) . . . . ?
N3A C19A C20A C22A -57.6(8) . . . . ?
C21A C20A C22A C23A 88.2(7) . . . . ?
C19A C20A C22A C23A -36.7(8) . . . . ?
C21A C20A C22A C27A -90.0(7) . . . . ?
C19A C20A C22A C27A 145.1(6) . . . . ?
C27A C22A C23A C24A -0.5(10) . . . . ?
C20A C22A C23A C24A -178.7(7) . . . . ?
C22A C23A C24A C25A 0.3(13) . . . . ?
C23A C24A C25A C26A -0.7(14) . . . . ?
C24A C25A C26A C27A 1.4(13) . . . . ?
C25A C26A C27A C22A -1.6(13) . . . . ?
C23A C22A C27A C26A 1.2(10) . . . . ?
C20A C22A C27A C26A 179.5(7) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13R
_database_code_depnum_ccdc_archive 'CCDC 2157891'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AT007_crop2
_cambridge_data_id               DW_B1_0426
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_13R                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was a very thin plate (minimum dimension 0.01 mm). The
diffracted intensity drops off quite rapidly, becoming less than 3*sigma
around 1.1 angstrom. The data are truncated to 0.95 angstrom. In the
final shell (0.97-0.95 angstrom), I/sigma is ca 1.0. Full intensity statistics
are listed in _reflns_special_details.
;
_vrf_PLAT234_13R                 
;
PROBLEM: Large Hirshfeld Difference C21      --C22      .       0.28 Ang.  
RESPONSE: The ADPs of the C atoms in this structure are generally quite large.
There are several Hirshfeld/Ueq differences that trigger alerts at different
levels. The implication is that the "light" regions of this structure are
less well resolved. Restraints are applied to the geometry and ADPs.
;
_vrf_PLAT242_13R                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: same comment as PLAT234.
;
_vrf_PLAT342_13R                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03455 Ang.  
RESPONSE: The data are truncated to 0.95 angstrom resolution. The structure
is of correspondingly lower precision.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 N3 O P2 +, I -, 0.5(C7 H8)'
_chemical_formula_sum            'C28.50 H56 I N3 O P2'
_chemical_formula_weight         645.60
_chemical_absolute_configuration ad

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.361(2)
_cell_length_b                   11.6776(18)
_cell_length_c                   20.980(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.239(10)
_cell_angle_gamma                90
_cell_volume                     3515.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    1421
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      41.31

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.179
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_T_max  0.7507
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14137
_diffrn_reflns_av_unetI/netI     0.1461
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.218
_diffrn_reflns_theta_max         54.075
_diffrn_reflns_theta_full        54.075
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4246
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  dw_b1_0426_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 4.13      34     35     97.1     4.20    191.70   14.79  0.0714  0.0720
 4.13 - 2.69      79     79    100.0     4.58    124.43   13.91  0.0493  0.0651
 2.69 - 2.10     113    113    100.0     5.09     68.42   13.85  0.0750  0.0679
 2.10 - 1.82     113    113    100.0     6.24     41.26   13.09  0.0907  0.0662
 1.82 - 1.65     115    115    100.0     6.44     36.20   12.62  0.1021  0.0681
 1.65 - 1.52     117    117    100.0     7.82     23.56   12.62  0.1528  0.0698
 1.52 - 1.43     117    117    100.0     7.45     19.74   10.55  0.1895  0.0815
 1.43 - 1.36     107    107    100.0     7.46     18.18   10.26  0.2037  0.0867
 1.36 - 1.30     106    106    100.0     7.71     12.70    8.26  0.2703  0.1053
 1.30 - 1.25     119    119    100.0     7.68      8.82    6.37  0.3095  0.1347
 1.25 - 1.21     106    106    100.0     7.31      8.83    6.28  0.3403  0.1429
 1.21 - 1.16     136    136    100.0     7.12      8.00    5.40  0.3440  0.1655
 1.16 - 1.13     113    113    100.0     6.74      5.67    4.19  0.4479  0.2113
 1.13 - 1.10     109    109    100.0     6.77      5.28    4.20  0.4625  0.2212
 1.10 - 1.07     126    126    100.0     6.62      3.54    2.96  0.5541  0.3337
 1.07 - 1.05      83     83    100.0     6.35      3.08    2.62  0.5694  0.3615
 1.05 - 1.02     156    156    100.0     6.26      3.24    2.61  0.6182  0.3625
 1.02 - 1.00     106    106    100.0     5.41      2.54    1.98  0.6770  0.4866
 1.00 - 0.99      74     74    100.0     4.77      2.17    1.79  0.7071  0.5595
 0.99 - 0.97     115    115    100.0     3.61      2.04    1.64  0.5667  0.5503
 0.97 - 0.95     117    121     96.7     3.06      1.21    1.08  0.6669  0.9131
#-------------------------------------------------------------------------------
 1.05 - 0.95     568    572     99.3     4.70      2.31    1.87  0.6406  0.5051
  Inf - 0.95    2261   2266     99.8     6.24     21.04    6.87  0.1615  0.0954
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.034(17)
_refine_ls_abs_structure_details 
;
Flack x determined using 775 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         4246
_refine_ls_number_parameters     308
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.076

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 0.24274(9) 0.0496(4) 0.10954(7) 0.0843(6) Uani 1 1 d . . . . .
P1 P 0.2404(6) 0.6471(7) 0.1511(3) 0.082(2) Uani 1 1 d . . . . .
P2 P 0.2400(5) 0.4364(7) 0.1236(3) 0.0676(19) Uani 1 1 d . . . . .
O1 O 0.2438(10) 0.6541(13) 0.2286(7) 0.079(4) Uani 1 1 d . . . . .
N1 N 0.3166(12) 0.535(2) 0.1358(8) 0.082(5) Uani 1 1 d . . . . .
N2 N 0.1637(11) 0.539(2) 0.1388(7) 0.082(5) Uani 1 1 d . . . . .
N3 N 0.2471(14) 0.3312(15) 0.1705(9) 0.078(5) Uani 1 1 d . . . . .
H3 H 0.248934 0.263110 0.153827 0.117 Uiso 1 1 calc R U . . .
C1 C 0.4176(12) 0.5498(19) 0.1223(8) 0.085(5) Uani 1 1 d D U . . .
C2 C 0.426(2) 0.638(2) 0.0682(10) 0.141(12) Uani 1 1 d D U . . .
H2A H 0.491685 0.647871 0.059184 0.212 Uiso 1 1 calc R U . . .
H2B H 0.392931 0.610139 0.030141 0.212 Uiso 1 1 calc R U . . .
H2C H 0.400323 0.710252 0.081030 0.212 Uiso 1 1 calc R U . . .
C3 C 0.456(2) 0.4335(18) 0.1019(13) 0.149(13) Uani 1 1 d D U . . .
H3A H 0.521744 0.441478 0.092932 0.224 Uiso 1 1 calc R U . . .
H3B H 0.449522 0.378480 0.136064 0.224 Uiso 1 1 calc R U . . .
H3C H 0.422152 0.407054 0.063940 0.224 Uiso 1 1 calc R U . . .
C4 C 0.4698(16) 0.592(2) 0.1828(9) 0.116(10) Uani 1 1 d D U . . .
H4A H 0.535252 0.602361 0.174319 0.173 Uiso 1 1 calc R U . . .
H4B H 0.443733 0.664936 0.195726 0.173 Uiso 1 1 calc R U . . .
H4C H 0.463567 0.536627 0.216648 0.173 Uiso 1 1 calc R U . . .
C5 C 0.0603(12) 0.5395(19) 0.1329(8) 0.080(5) Uani 1 1 d D U . . .
C6 C 0.032(3) 0.631(2) 0.0836(12) 0.155(13) Uani 1 1 d D U . . .
H6A H -0.035018 0.634475 0.078465 0.232 Uiso 1 1 calc R U . . .
H6B H 0.055707 0.705314 0.098072 0.232 Uiso 1 1 calc R U . . .
H6C H 0.058755 0.612710 0.043025 0.232 Uiso 1 1 calc R U . . .
C7 C 0.022(2) 0.4226(18) 0.1113(14) 0.143(13) Uani 1 1 d D U . . .
H7A H -0.045305 0.425618 0.107848 0.215 Uiso 1 1 calc R U . . .
H7B H 0.046357 0.403469 0.070076 0.215 Uiso 1 1 calc R U . . .
H7C H 0.041477 0.364689 0.142217 0.215 Uiso 1 1 calc R U . . .
C8 C 0.0226(17) 0.571(3) 0.1979(9) 0.142(11) Uani 1 1 d D U . . .
H8A H -0.045000 0.572380 0.194937 0.213 Uiso 1 1 calc R U . . .
H8B H 0.043448 0.515424 0.229484 0.213 Uiso 1 1 calc R U . . .
H8C H 0.045409 0.646608 0.210380 0.213 Uiso 1 1 calc R U . . .
C9 C 0.2792(16) 0.758(2) 0.2601(11) 0.092(8) Uani 1 1 d D U . . .
H9A H 0.298341 0.817134 0.229276 0.111 Uiso 1 1 calc R U . . .
C10 C 0.359(2) 0.725(3) 0.3083(12) 0.131(10) Uani 1 1 d D U . . .
H10A H 0.366988 0.642115 0.310127 0.157 Uiso 1 1 calc R U . . .
H10B H 0.418057 0.760107 0.296099 0.157 Uiso 1 1 calc R U . . .
C11 C 0.330(2) 0.772(2) 0.3726(12) 0.134(11) Uani 1 1 d D U . . .
H11A H 0.380859 0.787093 0.404526 0.160 Uiso 1 1 calc R U . . .
C12 C 0.2703(16) 0.8773(18) 0.3519(11) 0.111(9) Uani 1 1 d D U . . .
C13 C 0.2085(14) 0.8046(19) 0.3068(10) 0.098(8) Uani 1 1 d D U . . .
C14 C 0.1661(18) 0.714(2) 0.3493(11) 0.104(9) Uani 1 1 d D U . . .
H14A H 0.147044 0.645119 0.325282 0.125 Uiso 1 1 calc R U . . .
H14B H 0.113075 0.743493 0.372310 0.125 Uiso 1 1 calc R U . . .
C15 C 0.2517(18) 0.691(3) 0.3943(15) 0.143(12) Uani 1 1 d D U . . .
H15A H 0.271439 0.611258 0.391249 0.172 Uiso 1 1 calc R U . . .
H15B H 0.236797 0.707497 0.438544 0.172 Uiso 1 1 calc R U . . .
C16 C 0.222(2) 0.932(3) 0.4086(12) 0.117(10) Uani 1 1 d D U . . .
H16A H 0.266597 0.976403 0.434077 0.175 Uiso 1 1 calc R U . . .
H16B H 0.172212 0.982728 0.392560 0.175 Uiso 1 1 calc R U . . .
H16C H 0.195275 0.872968 0.434639 0.175 Uiso 1 1 calc R U . . .
C17 C 0.333(2) 0.966(3) 0.3211(14) 0.135(11) Uani 1 1 d D U . . .
H17A H 0.369032 1.006315 0.354122 0.203 Uiso 1 1 calc R U . . .
H17B H 0.375521 0.926801 0.293289 0.203 Uiso 1 1 calc R U . . .
H17C H 0.295338 1.019545 0.296425 0.203 Uiso 1 1 calc R U . . .
C18 C 0.135(2) 0.881(3) 0.2710(15) 0.133(12) Uani 1 1 d D U . . .
H18A H 0.166489 0.936061 0.244998 0.199 Uiso 1 1 calc R U . . .
H18B H 0.094890 0.832831 0.243938 0.199 Uiso 1 1 calc R U . . .
H18C H 0.097999 0.920236 0.301718 0.199 Uiso 1 1 calc R U . . .
C19 C 0.3452(13) 0.289(3) 0.2645(13) 0.113(9) Uani 1 1 d D U . . .
H19A H 0.394915 0.335058 0.247700 0.170 Uiso 1 1 calc R U . . .
H19B H 0.350677 0.288991 0.310761 0.170 Uiso 1 1 calc R U . . .
H19C H 0.349599 0.211439 0.248794 0.170 Uiso 1 1 calc R U . . .
C20 C 0.2510(15) 0.340(2) 0.2430(11) 0.085(8) Uani 1 1 d D U . . .
H20A H 0.247027 0.421337 0.256391 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1697(13) 0.272(2) 0.2679(9) 0.106(9) Uani 1 1 d D U . . .
H21A H 0.171266 0.194315 0.250594 0.127 Uiso 1 1 calc R U . . .
H21B H 0.111108 0.307908 0.252931 0.127 Uiso 1 1 calc R U . . .
C22 C 0.173(2) 0.266(3) 0.3407(10) 0.180(16) Uani 1 1 d D U . . .
H22A H 0.147905 0.192563 0.354175 0.216 Uiso 1 1 calc R U . . .
H22B H 0.237688 0.271602 0.356744 0.216 Uiso 1 1 calc R U . . .
C23 C 0.117(3) 0.362(3) 0.3697(12) 0.181(18) Uani 1 1 d D U . . .
H23A H 0.051925 0.357990 0.353530 0.218 Uiso 1 1 calc R U . . .
H23B H 0.142130 0.436485 0.357002 0.218 Uiso 1 1 calc R U . . .
C24 C 0.120(3) 0.354(3) 0.4430(12) 0.172(16) Uani 1 1 d D U . . .
H24A H 0.083798 0.415591 0.460494 0.257 Uiso 1 1 calc R U . . .
H24B H 0.093947 0.280838 0.455612 0.257 Uiso 1 1 calc R U . . .
H24C H 0.184024 0.359223 0.459080 0.257 Uiso 1 1 calc R U . . .
C25 C 0.2302(19) 0.3740(18) 0.0474(11) 0.085(7) Uani 1 1 d . U . . .
H25A H 0.225459 0.433807 0.015319 0.128 Uiso 1 1 calc R U . . .
H25B H 0.284879 0.327556 0.040383 0.128 Uiso 1 1 calc R U . . .
H25C H 0.174963 0.326268 0.044377 0.128 Uiso 1 1 calc R U . . .
C1T C 0.523(5) 0.296(4) 0.512(3) 0.122(11) Uiso 0.25 1 d DG U P A -1
C2T C 0.554(6) 0.382(5) 0.553(3) 0.122(11) Uiso 0.25 1 d DG U P A -1
H2T H 0.592363 0.365000 0.589074 0.146 Uiso 0.25 1 calc R U P A -1
C3T C 0.528(7) 0.495(4) 0.541(4) 0.122(11) Uiso 0.25 1 d G U P A -1
H3T H 0.548853 0.554018 0.568436 0.146 Uiso 0.25 1 calc R U P A -1
C4T C 0.471(6) 0.521(4) 0.488(4) 0.122(11) Uiso 0.25 1 d G U P A -1
H4T H 0.453297 0.597352 0.479392 0.146 Uiso 0.25 1 calc R U P A -1
C5T C 0.440(6) 0.434(5) 0.447(4) 0.122(11) Uiso 0.25 1 d G U P A -1
H5T H 0.401251 0.451667 0.410985 0.146 Uiso 0.25 1 calc R U P A -1
C6T C 0.466(6) 0.321(5) 0.459(3) 0.122(11) Uiso 0.25 1 d DG U P A -1
H6T H 0.444761 0.262647 0.431621 0.146 Uiso 0.25 1 calc R U P A -1
C7T C 0.550(7) 0.178(4) 0.525(4) 0.122(11) Uiso 0.25 1 d D U P A -1
H7T H 0.522204 0.128928 0.492159 0.183 Uiso 0.25 1 calc R U P A -1
H8T H 0.617026 0.171767 0.525118 0.183 Uiso 0.25 1 calc R U P A -1
H9T H 0.527860 0.155210 0.566278 0.183 Uiso 0.25 1 calc R U P A -1
C1S C 0.514(5) 0.411(4) 0.511(3) 0.122(11) Uiso 0.25 1 d DG U P B -2
C2S C 0.573(6) 0.339(6) 0.547(4) 0.122(11) Uiso 0.25 1 d DG U P B -2
H2S H 0.615173 0.371050 0.577199 0.146 Uiso 0.25 1 calc R U P B -2
C3S C 0.569(9) 0.222(5) 0.538(5) 0.122(11) Uiso 0.25 1 d G U P B -2
H3S H 0.609060 0.173434 0.562288 0.146 Uiso 0.25 1 calc R U P B -2
C4S C 0.506(11) 0.175(4) 0.493(6) 0.122(11) Uiso 0.25 1 d G U P B -2
H4S H 0.503983 0.095096 0.486902 0.146 Uiso 0.25 1 calc R U P B -2
C5S C 0.447(9) 0.246(6) 0.457(5) 0.122(11) Uiso 0.25 1 d G U P B -2
H5S H 0.405019 0.214375 0.426426 0.146 Uiso 0.25 1 calc R U P B -2
C6S C 0.451(6) 0.364(6) 0.466(4) 0.122(11) Uiso 0.25 1 d DG U P B -2
H6S H 0.411130 0.411992 0.441336 0.146 Uiso 0.25 1 calc R U P B -2
C7S C 0.518(8) 0.533(4) 0.520(4) 0.122(11) Uiso 0.25 1 d D U P B -2
H7S H 0.472177 0.569953 0.491277 0.183 Uiso 0.25 1 calc R U P B -2
H8S H 0.503595 0.551171 0.563735 0.183 Uiso 0.25 1 calc R U P B -2
H9S H 0.579459 0.560796 0.511182 0.183 Uiso 0.25 1 calc R U P B -2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.627(17) . ?
P1 N2 1.69(2) . ?
P1 N1 1.75(2) . ?
P2 N3 1.57(2) . ?
P2 N1 1.60(2) . ?
P2 N2 1.66(2) . ?
P2 C25 1.76(2) . ?
O1 C9 1.47(3) . ?
N1 C1 1.50(2) . ?
N2 C5 1.49(2) . ?
N3 C20 1.52(3) . ?
N3 H3 0.8700 . ?
C1 C4 1.532(13) . ?
C1 C3 1.534(13) . ?
C1 C2 1.539(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C8 1.532(13) . ?
C5 C7 1.532(13) . ?
C5 C6 1.534(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C13 1.535(14) . ?
C9 C10 1.548(14) . ?
C9 H9A 0.9900 . ?
C10 C11 1.531(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C15 1.546(14) . ?
C11 C12 1.548(14) . ?
C11 H11A 0.9900 . ?
C12 C13 1.530(14) . ?
C12 C17 1.532(14) . ?
C12 C16 1.543(14) . ?
C13 C14 1.529(14) . ?
C13 C18 1.548(14) . ?
C14 C15 1.542(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.529(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.521(13) . ?
C20 H20A 0.9900 . ?
C21 C22 1.529(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.520(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.540(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.446(9) . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9400 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9400 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9400 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9400 . ?
C6T H6T 0.9400 . ?
C7T H7T 0.9700 . ?
C7T H8T 0.9700 . ?
C7T H9T 0.9700 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.446(9) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9400 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9400 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9400 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9400 . ?
C6S H6S 0.9400 . ?
C7S H7S 0.9700 . ?
C7S H8S 0.9700 . ?
C7S H9S 0.9700 . ?

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 N2 100.6(8) . . ?
O1 P1 N1 103.1(9) . . ?
N2 P1 N1 79.5(11) . . ?
N3 P2 N1 115.5(11) . . ?
N3 P2 N2 117.9(10) . . ?
N1 P2 N2 84.8(12) . . ?
N3 P2 C25 104.3(11) . . ?
N1 P2 C25 118.2(10) . . ?
N2 P2 C25 116.3(11) . . ?
C9 O1 P1 119.2(14) . . ?
C1 N1 P2 135.9(18) . . ?
C1 N1 P1 124.2(18) . . ?
P2 N1 P1 97.9(9) . . ?
C5 N2 P2 130.9(19) . . ?
C5 N2 P1 131(2) . . ?
P2 N2 P1 97.9(8) . . ?
C20 N3 P2 124.7(14) . . ?
C20 N3 H3 117.6 . . ?
P2 N3 H3 117.6 . . ?
N1 C1 C4 109.1(14) . . ?
N1 C1 C3 108(2) . . ?
C4 C1 C3 110.3(12) . . ?
N1 C1 C2 109.1(18) . . ?
C4 C1 C2 110.1(12) . . ?
C3 C1 C2 110.1(11) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 108.3(15) . . ?
N2 C5 C7 111(2) . . ?
C8 C5 C7 110.3(12) . . ?
N2 C5 C6 107(2) . . ?
C8 C5 C6 109.7(12) . . ?
C7 C5 C6 110.1(12) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 110.7(18) . . ?
O1 C9 C10 109(2) . . ?
C13 C9 C10 99.5(18) . . ?
O1 C9 H9A 112.4 . . ?
C13 C9 H9A 112.4 . . ?
C10 C9 H9A 112.4 . . ?
C11 C10 C9 105(2) . . ?
C11 C10 H10A 110.7 . . ?
C9 C10 H10A 110.7 . . ?
C11 C10 H10B 110.7 . . ?
C9 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C10 C11 C15 106(3) . . ?
C10 C11 C12 102(2) . . ?
C15 C11 C12 100(2) . . ?
C10 C11 H11A 115.8 . . ?
C15 C11 H11A 115.8 . . ?
C12 C11 H11A 115.8 . . ?
C13 C12 C17 117(2) . . ?
C13 C12 C16 116(2) . . ?
C17 C12 C16 110(2) . . ?
C13 C12 C11 91.9(18) . . ?
C17 C12 C11 109(2) . . ?
C16 C12 C11 112(2) . . ?
C14 C13 C12 104.9(18) . . ?
C14 C13 C9 115(2) . . ?
C12 C13 C9 102.0(17) . . ?
C14 C13 C18 114(2) . . ?
C12 C13 C18 110(2) . . ?
C9 C13 C18 110(2) . . ?
C13 C14 C15 99(2) . . ?
C13 C14 H14A 112.1 . . ?
C15 C14 H14A 112.1 . . ?
C13 C14 H14B 112.1 . . ?
C15 C14 H14B 112.1 . . ?
H14A C14 H14B 109.7 . . ?
C14 C15 C11 107(2) . . ?
C14 C15 H15A 110.4 . . ?
C11 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C11 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 107.9(18) . . ?
C21 C20 C19 112.1(12) . . ?
N3 C20 C19 105.4(19) . . ?
C21 C20 H20A 110.4 . . ?
N3 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
C20 C21 C22 111.9(13) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 111.9(13) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 110.8(14) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 120.1(8) . . ?
C6T C1T C7T 119.9(8) . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C1T C7T H7T 109.5 . . ?
C1T C7T H8T 109.5 . . ?
H7T C7T H8T 109.5 . . ?
C1T C7T H9T 109.5 . . ?
H7T C7T H9T 109.5 . . ?
H8T C7T H9T 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.0(8) . . ?
C6S C1S C7S 120.0(8) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7S 109.5 . . ?
C1S C7S H8S 109.5 . . ?
H7S C7S H8S 109.5 . . ?
C1S C7S H9S 109.5 . . ?
H7S C7S H9S 109.5 . . ?
H8S C7S H9S 109.5 . . ?

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
N2 P1 O1 C9 -161.3(15) . . . . ?
N1 P1 O1 C9 117.2(16) . . . . ?
N3 P2 N1 C1 77(2) . . . . ?
N2 P2 N1 C1 -164(2) . . . . ?
C25 P2 N1 C1 -47(3) . . . . ?
N3 P2 N1 P1 -119.4(11) . . . . ?
N2 P2 N1 P1 -0.9(9) . . . . ?
C25 P2 N1 P1 116.3(12) . . . . ?
O1 P1 N1 C1 -94.6(15) . . . . ?
N2 P1 N1 C1 166.9(16) . . . . ?
O1 P1 N1 P2 99.4(9) . . . . ?
N2 P1 N1 P2 0.9(9) . . . . ?
N3 P2 N2 C5 -71.8(19) . . . . ?
N1 P2 N2 C5 172.0(18) . . . . ?
C25 P2 N2 C5 53(2) . . . . ?
N3 P2 N2 P1 117.1(12) . . . . ?
N1 P2 N2 P1 0.9(9) . . . . ?
C25 P2 N2 P1 -118.0(11) . . . . ?
O1 P1 N2 C5 86.5(17) . . . . ?
N1 P1 N2 C5 -172.0(17) . . . . ?
O1 P1 N2 P2 -102.4(9) . . . . ?
N1 P1 N2 P2 -0.9(9) . . . . ?
N1 P2 N3 C20 52(2) . . . . ?
N2 P2 N3 C20 -46(2) . . . . ?
C25 P2 N3 C20 -176.2(19) . . . . ?
P2 N1 C1 C4 -132.0(19) . . . . ?
P1 N1 C1 C4 68.1(19) . . . . ?
P2 N1 C1 C3 -12(2) . . . . ?
P1 N1 C1 C3 -171.9(14) . . . . ?
P2 N1 C1 C2 108(2) . . . . ?
P1 N1 C1 C2 -52.2(18) . . . . ?
P2 N2 C5 C8 123.8(18) . . . . ?
P1 N2 C5 C8 -68(2) . . . . ?
P2 N2 C5 C7 2(2) . . . . ?
P1 N2 C5 C7 170.8(16) . . . . ?
P2 N2 C5 C6 -118(2) . . . . ?
P1 N2 C5 C6 50(2) . . . . ?
P1 O1 C9 C13 126.6(17) . . . . ?
P1 O1 C9 C10 -125.0(18) . . . . ?
O1 C9 C10 C11 -124(2) . . . . ?
C13 C9 C10 C11 -8(3) . . . . ?
C9 C10 C11 C15 74(3) . . . . ?
C9 C10 C11 C12 -30(3) . . . . ?
C10 C11 C12 C13 54(2) . . . . ?
C15 C11 C12 C13 -55(2) . . . . ?
C10 C11 C12 C17 -65(3) . . . . ?
C15 C11 C12 C17 -174(2) . . . . ?
C10 C11 C12 C16 173(2) . . . . ?
C15 C11 C12 C16 65(3) . . . . ?
C17 C12 C13 C14 171(2) . . . . ?
C16 C12 C13 C14 -57(3) . . . . ?
C11 C12 C13 C14 59.2(19) . . . . ?
C17 C12 C13 C9 52(3) . . . . ?
C16 C12 C13 C9 -177(2) . . . . ?
C11 C12 C13 C9 -61(2) . . . . ?
C17 C12 C13 C18 -66(3) . . . . ?
C16 C12 C13 C18 66(3) . . . . ?
C11 C12 C13 C18 -178(2) . . . . ?
O1 C9 C13 C14 45(3) . . . . ?
C10 C9 C13 C14 -69(3) . . . . ?
O1 C9 C13 C12 158.0(19) . . . . ?
C10 C9 C13 C12 44(3) . . . . ?
O1 C9 C13 C18 -85(3) . . . . ?
C10 C9 C13 C18 161(3) . . . . ?
C12 C13 C14 C15 -38(2) . . . . ?
C9 C13 C14 C15 73(3) . . . . ?
C18 C13 C14 C15 -159(2) . . . . ?
C13 C14 C15 C11 1(3) . . . . ?
C10 C11 C15 C14 -70(3) . . . . ?
C12 C11 C15 C14 35(3) . . . . ?
P2 N3 C20 C21 122.0(18) . . . . ?
P2 N3 C20 C19 -118.0(19) . . . . ?
N3 C20 C21 C22 174.6(16) . . . . ?
C19 C20 C21 C22 59(2) . . . . ?
C20 C21 C22 C23 93(3) . . . . ?
C21 C22 C23 C24 179(3) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T 180.0(4) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T -180.0(4) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 180.0(4) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -180.0(4) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10S
_database_code_depnum_ccdc_archive 'CCDC 2157893'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AT021_crop2
_cambridge_data_id               DW_B2_0363
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H54 N3 O P2 + , I -'
_chemical_formula_sum            'C27 H54 I N3 O P2'
_chemical_formula_weight         625.57
_chemical_absolute_configuration ad

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.0895(6)
_cell_length_b                   16.8933(9)
_cell_length_c                   17.0952(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3202.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      66.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.961
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30670
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.678
_diffrn_reflns_theta_max         66.511
_diffrn_reflns_theta_full        66.511
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5628
_reflns_number_gt                5532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B2_0363_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.88      48     48    100.0     3.90    141.48   49.48  0.0622  0.0230
 3.88 - 2.46     115    115    100.0     5.22     96.92   56.32  0.0578  0.0164
 2.46 - 1.89     158    158    100.0     7.41     69.50   62.96  0.0663  0.0145
 1.89 - 1.64     160    161     99.4     9.66     49.30   66.07  0.0718  0.0134
 1.64 - 1.48     162    162    100.0    13.06     37.72   75.93  0.0779  0.0119
 1.48 - 1.36     171    171    100.0    14.32     30.84   74.57  0.0811  0.0117
 1.36 - 1.28     156    156    100.0    13.61     28.47   65.98  0.0873  0.0123
 1.28 - 1.21     160    160    100.0    12.98     22.97   60.33  0.0913  0.0140
 1.21 - 1.15     179    179    100.0    13.15     21.37   58.47  0.0972  0.0138
 1.15 - 1.11     139    139    100.0    11.99     13.85   46.66  0.0968  0.0168
 1.11 - 1.07     153    154     99.4    11.58     17.57   48.22  0.0901  0.0174
 1.07 - 1.03     193    193    100.0    11.36     13.03   43.96  0.0965  0.0184
 1.03 - 1.00     150    150    100.0    10.35     11.38   41.37  0.1045  0.0194
 1.00 - 0.97     177    179     98.9     8.56      8.93   36.73  0.1016  0.0227
 0.97 - 0.95     132    132    100.0     8.11      7.87   34.14  0.0918  0.0223
 0.95 - 0.92     211    212     99.5     7.66      7.55   35.42  0.1078  0.0238
 0.92 - 0.90     166    166    100.0     6.98      6.18   30.01  0.1101  0.0273
 0.90 - 0.89      84     84    100.0     6.77      7.23   32.30  0.0935  0.0252
 0.89 - 0.87     188    188    100.0     6.62      5.62   30.21  0.1146  0.0266
 0.87 - 0.85     189    189    100.0     6.13      5.30   29.55  0.1162  0.0277
 0.85 - 0.84     111    114     97.4     4.94      5.56   28.63  0.1127  0.0311
#-------------------------------------------------------------------------------
 0.94 - 0.84     881    885     99.5     6.53      6.19   31.03  0.1086  0.0266
  Inf - 0.84    3202   3210     99.8     9.58     24.20   48.10  0.0823  0.0164
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+0.9633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.0135(16)
_refine_ls_abs_structure_details 
;
Flack x determined using 2358 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         5628
_refine_ls_number_parameters     322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0449
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.047

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 0.90832(2) 0.66723(2) 0.61229(2) 0.04489(7) Uani 1 1 d . . . . .
P1 P 0.50697(6) 0.63397(4) 0.60183(4) 0.02001(13) Uani 1 1 d . . . . .
P2 P 0.29813(6) 0.57818(4) 0.57567(4) 0.01968(14) Uani 1 1 d . . . . .
O1 O 0.30010(15) 0.48832(10) 0.60977(11) 0.0240(4) Uani 1 1 d . . . . .
N1 N 0.37541(19) 0.63276(12) 0.64719(13) 0.0197(4) Uani 1 1 d . . . . .
N2 N 0.43943(19) 0.58234(13) 0.53327(13) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.6158(2) 0.59225(14) 0.64781(14) 0.0260(5) Uani 1 1 d . . . . .
H3 H 0.678(4) 0.613(2) 0.647(2) 0.042(11) Uiso 1 1 d . . . . .
C1 C 0.3186(2) 0.68880(14) 0.70423(16) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.2292(3) 0.64144(18) 0.7533(2) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.271727 0.598464 0.780191 0.055 Uiso 1 1 calc R U . . .
H2B H 0.166791 0.619106 0.719251 0.055 Uiso 1 1 calc R U . . .
H2C H 0.191576 0.676311 0.792116 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4149(3) 0.72491(16) 0.75717(18) 0.0323(6) Uani 1 1 d . . . . .
H3A H 0.460239 0.682494 0.782927 0.048 Uiso 1 1 calc R U . . .
H3B H 0.376177 0.758194 0.796853 0.048 Uiso 1 1 calc R U . . .
H3C H 0.469975 0.757205 0.725718 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2523(3) 0.75401(17) 0.6590(2) 0.0351(7) Uani 1 1 d . . . . .
H4A H 0.193535 0.729930 0.623440 0.053 Uiso 1 1 calc R U . . .
H4B H 0.310685 0.784986 0.628756 0.053 Uiso 1 1 calc R U . . .
H4C H 0.210393 0.788800 0.695962 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4820(3) 0.54446(17) 0.45960(15) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.5422(3) 0.46540(18) 0.47790(19) 0.0358(7) Uani 1 1 d . . . . .
H6A H 0.614775 0.474550 0.509305 0.054 Uiso 1 1 calc R U . . .
H6B H 0.564385 0.438989 0.428930 0.054 Uiso 1 1 calc R U . . .
H6C H 0.485997 0.431849 0.507212 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5709(3) 0.59998(18) 0.41909(19) 0.0384(7) Uani 1 1 d . . . . .
H7A H 0.641564 0.607780 0.452628 0.058 Uiso 1 1 calc R U . . .
H7B H 0.531895 0.651105 0.409392 0.058 Uiso 1 1 calc R U . . .
H7C H 0.596258 0.576695 0.369225 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3715(3) 0.5322(2) 0.40736(17) 0.0403(8) Uani 1 1 d . . . . .
H8A H 0.313089 0.498306 0.434383 0.060 Uiso 1 1 calc R U . . .
H8B H 0.396253 0.506884 0.358349 0.060 Uiso 1 1 calc R U . . .
H8C H 0.334326 0.583540 0.395920 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1873(2) 0.44403(14) 0.61628(17) 0.0235(5) Uani 1 1 d . . . . .
H9A H 0.123898 0.469029 0.582819 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1433(3) 0.43915(17) 0.70180(18) 0.0338(7) Uani 1 1 d . . . . .
H10A H 0.202582 0.463169 0.737990 0.041 Uiso 1 1 calc R U . . .
H10B H 0.064662 0.466153 0.708270 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1313(3) 0.34935(17) 0.71629(17) 0.0320(6) Uani 1 1 d . . . . .
H11A H 0.075131 0.334671 0.759674 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0940(3) 0.31834(15) 0.63514(16) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.2045(2) 0.35648(15) 0.59274(16) 0.0253(6) Uani 1 1 d . . . . .
C14 C 0.3113(3) 0.32358(18) 0.64114(18) 0.0328(6) Uani 1 1 d . . . . .
H14A H 0.337303 0.271306 0.621125 0.039 Uiso 1 1 calc R U . . .
H14B H 0.380755 0.360360 0.639895 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2593(3) 0.31642(19) 0.7249(2) 0.0391(8) Uani 1 1 d . . . . .
H15A H 0.257932 0.260578 0.742454 0.047 Uiso 1 1 calc R U . . .
H15B H 0.306975 0.348123 0.762556 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0906(3) 0.22775(16) 0.6295(2) 0.0371(7) Uani 1 1 d . . . . .
H16A H 0.034444 0.206807 0.668689 0.056 Uiso 1 1 calc R U . . .
H16B H 0.171400 0.206444 0.639188 0.056 Uiso 1 1 calc R U . . .
H16C H 0.063656 0.212126 0.577165 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0299(3) 0.34813(19) 0.6086(2) 0.0400(7) Uani 1 1 d . . . . .
H17A H -0.092675 0.324685 0.641612 0.060 Uiso 1 1 calc R U . . .
H17B H -0.043466 0.332839 0.553979 0.060 Uiso 1 1 calc R U . . .
H17C H -0.032826 0.405926 0.613134 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2149(3) 0.3426(2) 0.50545(18) 0.0399(7) Uani 1 1 d . . . . .
H18A H 0.291231 0.364643 0.486475 0.060 Uiso 1 1 calc R U . . .
H18B H 0.147557 0.368675 0.478644 0.060 Uiso 1 1 calc R U . . .
H18C H 0.212542 0.285676 0.494750 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6065(2) 0.51384(15) 0.68654(16) 0.0260(6) Uani 1 1 d . . . . .
H19A H 0.539690 0.484024 0.660575 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7233(3) 0.46791(19) 0.6726(2) 0.0393(7) Uani 1 1 d . . . . .
H20A H 0.735800 0.461050 0.616227 0.059 Uiso 1 1 calc R U . . .
H20B H 0.717748 0.415893 0.697683 0.059 Uiso 1 1 calc R U . . .
H20C H 0.791276 0.497356 0.694847 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5730(2) 0.52362(14) 0.77314(16) 0.0227(5) Uani 1 1 d . . . . .
H21A H 0.497754 0.556171 0.774421 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6663(3) 0.56837(18) 0.82140(18) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.682236 0.620394 0.796819 0.037 Uiso 1 1 calc R U . . .
H22B H 0.742849 0.538176 0.821955 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6232(3) 0.58088(19) 0.90518(18) 0.0366(7) Uani 1 1 d . . . . .
H23A H 0.687868 0.606658 0.935877 0.044 Uiso 1 1 calc R U . . .
H23B H 0.552320 0.616543 0.905036 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5891(3) 0.50283(19) 0.94377(18) 0.0389(7) Uani 1 1 d . . . . .
H24A H 0.662133 0.469724 0.949897 0.047 Uiso 1 1 calc R U . . .
H24B H 0.555852 0.513320 0.996506 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4962(3) 0.45828(18) 0.8953(2) 0.0402(7) Uani 1 1 d . . . . .
H25A H 0.420191 0.488961 0.893571 0.048 Uiso 1 1 calc R U . . .
H25B H 0.478938 0.406569 0.920183 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5423(3) 0.44500(17) 0.81238(19) 0.0340(7) Uani 1 1 d . . . . .
H26A H 0.479878 0.417224 0.781381 0.041 Uiso 1 1 calc R U . . .
H26B H 0.615054 0.411081 0.813944 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5643(3) 0.72729(16) 0.57134(19) 0.0319(7) Uani 1 1 d . . . . .
H27A H 0.641843 0.719724 0.544881 0.048 Uiso 1 1 calc R U . . .
H27B H 0.575572 0.761428 0.617109 0.048 Uiso 1 1 calc R U . . .
H27C H 0.507077 0.752163 0.535222 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.604(2) . ?
P1 N2 1.642(2) . ?
P1 N1 1.652(2) . ?
P1 C27 1.778(3) . ?
P2 O1 1.6264(18) . ?
P2 N2 1.728(2) . ?
P2 N1 1.755(2) . ?
O1 C9 1.462(3) . ?
N1 C1 1.498(3) . ?
N2 C5 1.490(3) . ?
N3 C19 1.484(3) . ?
N3 H3 0.78(4) . ?
C1 C2 1.526(4) . ?
C1 C3 1.527(4) . ?
C1 C4 1.533(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.525(4) . ?
C5 C7 1.526(4) . ?
C5 C8 1.531(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.544(4) . ?
C9 C13 1.544(3) . ?
C9 H9A 1.0000 . ?
C10 C11 1.543(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.532(5) . ?
C11 C12 1.540(4) . ?
C11 H11A 1.0000 . ?
C12 C17 1.532(4) . ?
C12 C16 1.534(4) . ?
C12 C13 1.563(4) . ?
C13 C18 1.515(4) . ?
C13 C14 1.548(4) . ?
C14 C15 1.548(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(4) . ?
C19 C21 1.535(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.524(4) . ?
C21 C26 1.527(4) . ?
C21 H21A 1.0000 . ?
C22 C23 1.525(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
N3 P1 N2 117.38(12) . . ?
N3 P1 N1 115.42(12) . . ?
N2 P1 N1 85.73(11) . . ?
N3 P1 C27 105.32(13) . . ?
N2 P1 C27 115.15(13) . . ?
N1 P1 C27 117.66(13) . . ?
O1 P2 N2 100.14(10) . . ?
O1 P2 N1 103.54(10) . . ?
N2 P2 N1 80.10(10) . . ?
C9 O1 P2 119.57(15) . . ?
C1 N1 P1 132.00(17) . . ?
C1 N1 P2 125.45(17) . . ?
P1 N1 P2 96.36(11) . . ?
C5 N2 P1 133.40(18) . . ?
C5 N2 P2 128.67(18) . . ?
P1 N2 P2 97.81(11) . . ?
C19 N3 P1 123.9(2) . . ?
C19 N3 H3 118(3) . . ?
P1 N3 H3 118(3) . . ?
N1 C1 C2 107.5(2) . . ?
N1 C1 C3 110.1(2) . . ?
C2 C1 C3 109.7(3) . . ?
N1 C1 C4 109.1(2) . . ?
C2 C1 C4 110.1(2) . . ?
C3 C1 C4 110.3(2) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 110.0(2) . . ?
N2 C5 C7 108.9(2) . . ?
C6 C5 C7 110.4(3) . . ?
N2 C5 C8 107.3(2) . . ?
C6 C5 C8 110.6(3) . . ?
C7 C5 C8 109.6(3) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C10 111.7(2) . . ?
O1 C9 C13 111.4(2) . . ?
C10 C9 C13 103.6(2) . . ?
O1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C13 C9 H9A 110.0 . . ?
C11 C10 C9 103.4(2) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C15 C11 C12 102.3(2) . . ?
C15 C11 C10 107.0(2) . . ?
C12 C11 C10 102.3(2) . . ?
C15 C11 H11A 114.6 . . ?
C12 C11 H11A 114.6 . . ?
C10 C11 H11A 114.6 . . ?
C17 C12 C16 106.7(2) . . ?
C17 C12 C11 113.4(3) . . ?
C16 C12 C11 113.7(2) . . ?
C17 C12 C13 115.5(2) . . ?
C16 C12 C13 113.7(2) . . ?
C11 C12 C13 93.8(2) . . ?
C18 C13 C9 114.4(2) . . ?
C18 C13 C14 114.4(2) . . ?
C9 C13 C14 107.4(2) . . ?
C18 C13 C12 116.9(2) . . ?
C9 C13 C12 100.2(2) . . ?
C14 C13 C12 101.8(2) . . ?
C15 C14 C13 103.8(2) . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C11 C15 C14 103.1(2) . . ?
C11 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C11 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 108.9(2) . . ?
N3 C19 C21 110.5(2) . . ?
C20 C19 C21 114.2(2) . . ?
N3 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
C21 C19 H19A 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 110.2(2) . . ?
C22 C21 C19 114.3(2) . . ?
C26 C21 C19 112.6(2) . . ?
C22 C21 H21A 106.4 . . ?
C26 C21 H21A 106.4 . . ?
C19 C21 H21A 106.4 . . ?
C21 C22 C23 111.3(2) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.4(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 110.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C21 110.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
N2 P2 O1 C9 -150.05(19) . . . . ?
N1 P2 O1 C9 127.80(19) . . . . ?
N3 P1 N1 C1 89.0(3) . . . . ?
N2 P1 N1 C1 -152.6(2) . . . . ?
C27 P1 N1 C1 -36.4(3) . . . . ?
N3 P1 N1 P2 -118.68(13) . . . . ?
N2 P1 N1 P2 -0.31(11) . . . . ?
C27 P1 N1 P2 115.92(14) . . . . ?
O1 P2 N1 C1 -106.6(2) . . . . ?
N2 P2 N1 C1 155.2(2) . . . . ?
O1 P2 N1 P1 98.45(11) . . . . ?
N2 P2 N1 P1 0.30(10) . . . . ?
N3 P1 N2 C5 -59.3(3) . . . . ?
N1 P1 N2 C5 -175.8(3) . . . . ?
C27 P1 N2 C5 65.5(3) . . . . ?
N3 P1 N2 P2 116.81(13) . . . . ?
N1 P1 N2 P2 0.31(11) . . . . ?
C27 P1 N2 P2 -118.32(14) . . . . ?
O1 P2 N2 C5 74.0(2) . . . . ?
N1 P2 N2 C5 176.1(2) . . . . ?
O1 P2 N2 P1 -102.43(11) . . . . ?
N1 P2 N2 P1 -0.30(11) . . . . ?
N2 P1 N3 C19 -52.9(3) . . . . ?
N1 P1 N3 C19 45.9(3) . . . . ?
C27 P1 N3 C19 177.4(2) . . . . ?
P1 N1 C1 C2 -154.1(2) . . . . ?
P2 N1 C1 C2 60.4(3) . . . . ?
P1 N1 C1 C3 -34.6(3) . . . . ?
P2 N1 C1 C3 179.92(18) . . . . ?
P1 N1 C1 C4 86.6(3) . . . . ?
P2 N1 C1 C4 -58.9(3) . . . . ?
P1 N2 C5 C6 80.3(3) . . . . ?
P2 N2 C5 C6 -94.8(3) . . . . ?
P1 N2 C5 C7 -40.8(3) . . . . ?
P2 N2 C5 C7 144.1(2) . . . . ?
P1 N2 C5 C8 -159.4(2) . . . . ?
P2 N2 C5 C8 25.5(3) . . . . ?
P2 O1 C9 C10 -104.5(2) . . . . ?
P2 O1 C9 C13 140.19(19) . . . . ?
O1 C9 C10 C11 -123.8(2) . . . . ?
C13 C9 C10 C11 -3.8(3) . . . . ?
C9 C10 C11 C15 74.4(3) . . . . ?
C9 C10 C11 C12 -32.7(3) . . . . ?
C15 C11 C12 C17 -175.8(2) . . . . ?
C10 C11 C12 C17 -65.1(3) . . . . ?
C15 C11 C12 C16 62.1(3) . . . . ?
C10 C11 C12 C16 172.8(3) . . . . ?
C15 C11 C12 C13 -55.9(2) . . . . ?
C10 C11 C12 C13 54.8(2) . . . . ?
O1 C9 C13 C18 -75.5(3) . . . . ?
C10 C9 C13 C18 164.3(3) . . . . ?
O1 C9 C13 C14 52.6(3) . . . . ?
C10 C9 C13 C14 -67.6(3) . . . . ?
O1 C9 C13 C12 158.5(2) . . . . ?
C10 C9 C13 C12 38.3(3) . . . . ?
C17 C12 C13 C18 -62.8(3) . . . . ?
C16 C12 C13 C18 61.0(3) . . . . ?
C11 C12 C13 C18 179.0(3) . . . . ?
C17 C12 C13 C9 61.5(3) . . . . ?
C16 C12 C13 C9 -174.7(2) . . . . ?
C11 C12 C13 C9 -56.7(2) . . . . ?
C17 C12 C13 C14 171.8(3) . . . . ?
C16 C12 C13 C14 -64.4(3) . . . . ?
C11 C12 C13 C14 53.7(2) . . . . ?
C18 C13 C14 C15 -159.6(2) . . . . ?
C9 C13 C14 C15 72.2(3) . . . . ?
C12 C13 C14 C15 -32.6(3) . . . . ?
C12 C11 C15 C14 37.5(3) . . . . ?
C10 C11 C15 C14 -69.6(3) . . . . ?
C13 C14 C15 C11 -2.5(3) . . . . ?
P1 N3 C19 C20 140.2(2) . . . . ?
P1 N3 C19 C21 -93.5(3) . . . . ?
N3 C19 C21 C22 -62.6(3) . . . . ?
C20 C19 C21 C22 60.6(3) . . . . ?
N3 C19 C21 C26 170.7(2) . . . . ?
C20 C19 C21 C26 -66.1(3) . . . . ?
C26 C21 C22 C23 -56.1(3) . . . . ?
C19 C21 C22 C23 176.0(2) . . . . ?
C21 C22 C23 C24 55.1(4) . . . . ?
C22 C23 C24 C25 -54.9(4) . . . . ?
C23 C24 C25 C26 56.1(4) . . . . ?
C24 C25 C26 C21 -57.6(3) . . . . ?
C22 C21 C26 C25 57.4(3) . . . . ?
C19 C21 C26 C25 -173.7(2) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5R
_database_code_depnum_ccdc_archive 'CCDC 2105714'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Peel'
_cambridge_crystallographer_crsid ajp208
_cambridge_sample_id             AJP544A
_cambridge_data_id               DW_K1_0069
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_5R                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H48 N3 O P2 +, I -'
_chemical_formula_sum            'C27 H48 I N3 O P2'
_chemical_formula_weight         619.52
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7716(2)
_cell_length_b                   15.9064(3)
_cell_length_c                   16.4323(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3076.85(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    76546
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44228
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7002
_reflns_number_gt                5044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#==============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#==============================================================================
 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma
#------------------------------------------------------------------------------
 Inf - 2.25     200    200    100.0    14.97     107.0   74.44  0.0419  0.0132
2.25 - 1.74     201    201    100.0    17.30      58.5   80.59  0.0342  0.0111
1.74 - 1.50     203    203    100.0    17.57      36.6   71.86  0.0423  0.0122
1.50 - 1.35     210    210    100.0    17.70      25.9   60.58  0.0558  0.0145
1.35 - 1.25     204    204    100.0    17.73      19.7   52.85  0.0698  0.0167
1.25 - 1.17     212    212    100.0    15.39      16.0   39.46  0.0840  0.0212
1.17 - 1.10     236    236    100.0    13.63      11.7   31.49  0.1013  0.0275
1.10 - 1.05     215    215    100.0    12.40       8.7   23.32  0.1219  0.0377
1.05 - 1.00     241    241    100.0    11.31       7.1   18.01  0.1369  0.0494
1.00 - 0.96     248    248    100.0     9.64       4.8   11.75  0.1732  0.0820
0.96 - 0.93     201    201    100.0     8.77       4.3    9.52  0.2111  0.1033
0.93 - 0.90     242    242    100.0     7.96       3.6    7.11  0.2451  0.1423
0.90 - 0.87     275    275    100.0     7.65       2.8    5.02  0.2890  0.2001
0.87 - 0.84     303    304     99.7     7.42       2.5    4.17  0.3351  0.2419
0.84 - 0.82     244    244    100.0     6.96       2.0    3.05  0.4073  0.3365
0.82 - 0.80     243    243    100.0     6.98       1.6    2.26  0.4965  0.4524
0.80 - 0.77     274    286     95.8     4.88       1.5    1.70  0.5494  0.6420
#------------------------------------------------------------------------------
0.87 - 0.77    1159   1172     98.9     6.62       2.0    2.98  0.4064  0.3666
 Inf - 0.77    3952   3965     99.7    11.22      16.6   26.64  0.0627  0.0335
#==============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.027(7)
_refine_ls_abs_structure_details 
;
Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         7002
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.051

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 0.88090(2) 0.32143(2) 0.62981(2) 0.06091(12) Uani 1 1 d . . . . .
P2 P 0.31567(8) 0.42897(6) 0.54639(6) 0.0369(2) Uani 1 1 d . . . . .
P1 P 0.51607(9) 0.37991(6) 0.57656(6) 0.0373(2) Uani 1 1 d . . . . .
O1 O 0.30108(19) 0.52375(14) 0.58243(14) 0.0370(6) Uani 1 1 d . . . . .
N2 N 0.3924(3) 0.38170(16) 0.62451(17) 0.0354(7) Uani 1 1 d . . . . .
N1 N 0.4504(3) 0.42958(19) 0.50288(18) 0.0383(7) Uani 1 1 d . . . . .
N3 N 0.6192(3) 0.42901(17) 0.61874(19) 0.0440(7) Uani 1 1 d . . . . .
H3A H 0.684029 0.402067 0.624516 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3465(3) 0.3282(2) 0.6918(2) 0.0392(9) Uani 1 1 d . . . . .
C21 C 0.5819(3) 0.5224(2) 0.7372(2) 0.0412(10) Uani 1 1 d . . . . .
C26 C 0.4840(4) 0.5639(2) 0.7606(3) 0.0481(10) Uani 1 1 d . . . . .
H26A H 0.435313 0.586430 0.719981 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1261(3) 0.6070(2) 0.6141(2) 0.0379(8) Uani 1 1 d . . . . .
C17 C 0.0173(4) 0.6770(3) 0.4937(2) 0.0595(11) Uani 1 1 d . . . . .
H17A H 0.008932 0.731527 0.466624 0.089 Uiso 1 1 calc R U . . .
H17B H -0.057955 0.652872 0.503931 0.089 Uiso 1 1 calc R U . . .
H17C H 0.061009 0.638947 0.458764 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1989(4) 0.7280(3) 0.5652(3) 0.0513(11) Uani 1 1 d . . . . .
H11A H 0.199389 0.785190 0.539984 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0798(3) 0.6889(2) 0.5747(2) 0.0423(9) Uani 1 1 d . . . . .
C4 C 0.5662(4) 0.3991(2) 0.3820(3) 0.0525(11) Uani 1 1 d . . . . .
H4A H 0.525380 0.345819 0.375146 0.079 Uiso 1 1 calc R U . . .
H4B H 0.633148 0.389987 0.416337 0.079 Uiso 1 1 calc R U . . .
H4C H 0.590108 0.420147 0.328692 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2622(4) 0.6606(2) 0.5161(3) 0.0514(11) Uani 1 1 d . . . . .
H10A H 0.345151 0.663627 0.525770 0.062 Uiso 1 1 calc R U . . .
H10B H 0.247332 0.666721 0.457099 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1951(3) 0.6427(2) 0.6859(2) 0.0448(10) Uani 1 1 d . . . . .
H14A H 0.255734 0.603158 0.702583 0.054 Uiso 1 1 calc R U . . .
H14B H 0.145434 0.654151 0.733271 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0405(3) 0.5399(2) 0.6368(3) 0.0460(10) Uani 1 1 d . . . . .
H18A H 0.080564 0.489699 0.656012 0.069 Uiso 1 1 calc R U . . .
H18B H -0.005373 0.525529 0.588991 0.069 Uiso 1 1 calc R U . . .
H18C H -0.009202 0.561055 0.680065 0.069 Uiso 1 1 calc R U . . .
C16 C -0.0022(3) 0.7365(2) 0.6309(3) 0.0512(10) Uani 1 1 d . . . . .
H16A H -0.029025 0.787448 0.603442 0.077 Uiso 1 1 calc R U . . .
H16B H 0.037224 0.751937 0.681229 0.077 Uiso 1 1 calc R U . . .
H16C H -0.067246 0.700401 0.643877 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6129(3) 0.5164(2) 0.6486(2) 0.0423(9) Uani 1 1 d . . . . .
H19A H 0.551743 0.545425 0.617047 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5245(6) 0.5425(4) 0.8999(3) 0.0754(17) Uani 1 1 d . . . . .
H24A H 0.505654 0.550245 0.955590 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4883(4) 0.4631(3) 0.4223(2) 0.0465(10) Uani 1 1 d . . . . .
C25 C 0.4552(5) 0.5733(3) 0.8412(3) 0.0654(14) Uani 1 1 d . . . . .
H25A H 0.386818 0.601353 0.855676 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6230(6) 0.4998(3) 0.8788(3) 0.0784(15) Uani 1 1 d . . . . .
H23A H 0.671253 0.477702 0.919903 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2122(3) 0.5779(2) 0.5492(2) 0.0415(9) Uani 1 1 d . . . . .
H9A H 0.171376 0.547703 0.504531 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4422(4) 0.3105(3) 0.7516(3) 0.0574(12) Uani 1 1 d . . . . .
H8A H 0.472648 0.363737 0.772105 0.086 Uiso 1 1 calc R U . . .
H8B H 0.502613 0.279091 0.724040 0.086 Uiso 1 1 calc R U . . .
H8C H 0.412872 0.277166 0.797173 0.086 Uiso 1 1 calc R U . . .
C7 C 0.2521(4) 0.3770(3) 0.7333(3) 0.0638(13) Uani 1 1 d . . . . .
H7A H 0.282757 0.429623 0.755196 0.096 Uiso 1 1 calc R U . . .
H7B H 0.220548 0.343264 0.777795 0.096 Uiso 1 1 calc R U . . .
H7C H 0.192209 0.389581 0.693756 0.096 Uiso 1 1 calc R U . . .
C3 C 0.5529(5) 0.5455(3) 0.4351(3) 0.0660(14) Uani 1 1 d . . . . .
H3B H 0.505633 0.584585 0.466374 0.099 Uiso 1 1 calc R U . . .
H3C H 0.571213 0.570405 0.382176 0.099 Uiso 1 1 calc R U . . .
H3D H 0.623336 0.534258 0.465038 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2460(4) 0.7249(3) 0.6519(3) 0.0566(12) Uani 1 1 d . . . . .
H15A H 0.220771 0.774150 0.683952 0.068 Uiso 1 1 calc R U . . .
H15B H 0.330062 0.722824 0.651737 0.068 Uiso 1 1 calc R U . . .
C20 C 0.7239(3) 0.5620(3) 0.6306(3) 0.0624(12) Uani 1 1 d . . . . .
H20A H 0.739904 0.559178 0.572131 0.094 Uiso 1 1 calc R U . . .
H20B H 0.785925 0.535095 0.660756 0.094 Uiso 1 1 calc R U . . .
H20C H 0.717454 0.620900 0.647339 0.094 Uiso 1 1 calc R U . . .
C27 C 0.5706(4) 0.2785(2) 0.5521(2) 0.0492(11) Uani 1 1 d . . . . .
H27A H 0.642692 0.284593 0.522856 0.074 Uiso 1 1 calc R U . . .
H27B H 0.515952 0.248587 0.517696 0.074 Uiso 1 1 calc R U . . .
H27C H 0.583178 0.246607 0.602323 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6505(4) 0.4894(3) 0.7969(3) 0.0608(12) Uani 1 1 d . . . . .
H22A H 0.717168 0.459345 0.782208 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2980(4) 0.2460(3) 0.6574(3) 0.0580(12) Uani 1 1 d . . . . .
H6A H 0.238483 0.258970 0.617564 0.087 Uiso 1 1 calc R U . . .
H6B H 0.265676 0.212532 0.701734 0.087 Uiso 1 1 calc R U . . .
H6C H 0.358786 0.214146 0.630788 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3835(4) 0.4761(3) 0.3714(3) 0.0688(13) Uani 1 1 d . . . . .
H2A H 0.340572 0.423423 0.368301 0.103 Uiso 1 1 calc R U . . .
H2B H 0.405543 0.493779 0.316531 0.103 Uiso 1 1 calc R U . . .
H2C H 0.335986 0.519708 0.396355 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P2 O1 1.629(2) . ?
P2 N1 1.739(3) . ?
P2 N2 1.741(3) . ?
P1 N3 1.602(3) . ?
P1 N1 1.640(3) . ?
P1 N2 1.655(3) . ?
P1 C27 1.782(4) . ?
O1 C9 1.461(4) . ?
N2 C5 1.497(5) . ?
N1 C1 1.495(5) . ?
N3 C19 1.477(4) . ?
N3 H3A 0.8800 . ?
C5 C7 1.517(5) . ?
C5 C8 1.521(5) . ?
C5 C6 1.534(5) . ?
C21 C22 1.374(5) . ?
C21 C26 1.383(5) . ?
C21 C19 1.504(5) . ?
C26 C25 1.375(6) . ?
C26 H26A 0.9500 . ?
C13 C18 1.515(5) . ?
C13 C14 1.541(5) . ?
C13 C9 1.543(5) . ?
C13 C12 1.553(5) . ?
C17 C12 1.532(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 C15 1.529(6) . ?
C11 C10 1.535(5) . ?
C11 C12 1.542(5) . ?
C11 H11A 1.0000 . ?
C12 C16 1.535(6) . ?
C4 C1 1.521(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C9 1.541(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 C15 1.543(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.523(5) . ?
C19 H19A 1.0000 . ?
C24 C25 1.355(7) . ?
C24 C23 1.388(8) . ?
C24 H24A 0.9500 . ?
C1 C2 1.505(6) . ?
C1 C3 1.531(6) . ?
C25 H25A 0.9500 . ?
C23 C22 1.394(7) . ?
C23 H23A 0.9500 . ?
C9 H9A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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 P2 N1 103.91(14) . . ?
O1 P2 N2 100.75(13) . . ?
N1 P2 N2 80.34(14) . . ?
N3 P1 N1 116.25(17) . . ?
N3 P1 N2 116.89(15) . . ?
N1 P1 N2 85.90(15) . . ?
N3 P1 C27 105.41(18) . . ?
N1 P1 C27 116.07(17) . . ?
N2 P1 C27 116.09(17) . . ?
C9 O1 P2 119.0(2) . . ?
C5 N2 P1 131.3(2) . . ?
C5 N2 P2 127.1(2) . . ?
P1 N2 P2 96.48(15) . . ?
C1 N1 P1 133.2(2) . . ?
C1 N1 P2 129.6(2) . . ?
P1 N1 P2 97.11(16) . . ?
C19 N3 P1 124.4(3) . . ?
C19 N3 H3A 117.8 . . ?
P1 N3 H3A 117.8 . . ?
N2 C5 C7 107.8(3) . . ?
N2 C5 C8 108.4(3) . . ?
C7 C5 C8 110.2(3) . . ?
N2 C5 C6 110.3(3) . . ?
C7 C5 C6 109.2(4) . . ?
C8 C5 C6 110.9(3) . . ?
C22 C21 C26 118.3(4) . . ?
C22 C21 C19 121.6(4) . . ?
C26 C21 C19 120.1(4) . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 H26A 119.2 . . ?
C21 C26 H26A 119.2 . . ?
C18 C13 C14 114.9(3) . . ?
C18 C13 C9 113.3(3) . . ?
C14 C13 C9 107.1(3) . . ?
C18 C13 C12 117.4(3) . . ?
C14 C13 C12 101.3(3) . . ?
C9 C13 C12 101.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C11 C10 106.9(3) . . ?
C15 C11 C12 102.9(3) . . ?
C10 C11 C12 102.3(3) . . ?
C15 C11 H11A 114.5 . . ?
C10 C11 H11A 114.5 . . ?
C12 C11 H11A 114.5 . . ?
C17 C12 C16 106.4(3) . . ?
C17 C12 C11 113.5(3) . . ?
C16 C12 C11 115.7(3) . . ?
C17 C12 C13 115.3(3) . . ?
C16 C12 C13 112.5(3) . . ?
C11 C12 C13 93.5(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C11 C10 C9 103.0(3) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C13 C14 C15 103.8(3) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C19 C21 113.2(3) . . ?
N3 C19 C20 109.9(3) . . ?
C21 C19 C20 111.5(3) . . ?
N3 C19 H19A 107.3 . . ?
C21 C19 H19A 107.3 . . ?
C20 C19 H19A 107.3 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
N1 C1 C2 107.2(3) . . ?
N1 C1 C4 109.1(3) . . ?
C2 C1 C4 110.2(4) . . ?
N1 C1 C3 109.4(3) . . ?
C2 C1 C3 111.5(4) . . ?
C4 C1 C3 109.5(3) . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
O1 C9 C10 111.2(3) . . ?
O1 C9 C13 112.9(3) . . ?
C10 C9 C13 103.8(3) . . ?
O1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C13 C9 H9A 109.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
C11 C15 C14 103.0(3) . . ?
C11 C15 H15A 111.2 . . ?
C14 C15 H15A 111.2 . . ?
C11 C15 H15B 111.2 . . ?
C14 C15 H15B 111.2 . . ?
H15A C15 H15B 109.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
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 . . ?
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 . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12R
_database_code_depnum_ccdc_archive 'CCDC 2157895'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AT005_crop2
_cambridge_data_id               DW_B2_0353
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT342_12R                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02645 Ang.  
RESPONSE: The C-C bonds in this structure comprise t-butyl groups, which
inevitably show some degree of rotational disorder, and the borneol group.
For the latter, residual electron density suggests that there may be a
minor disorder component. This is seen in several other related structures.
In this case, the residual density is relatively low (smaller than the
residual peaks around the I atom) and it was considered that there was no
benefit in over-complicating the model. Restraints are applied to all
C-C bonds to control the geometry. The resulting model is of relatively
low precision.
;
_vrf_PLAT412_12R                 
;
PROBLEM: Short Intra XH3 .. XHn     H10B     ..H17B     .       1.74 Ang.  
RESPONSE: This contact occurs between a CH2 (C10) and one CH3 group (C17)
on borneol. The H atoms on C17 are placed using AFIX 33. It is possible
that rotation of the methyl group around its local 3-fold axis would put
the H...H distance above the threshold that triggers this warning at this
level. However, allowing rotation (AFIX 137) prevents convergence.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H48 N3 O P2 +, I -'
_chemical_formula_sum            'C23 H48 I N3 O P2'
_chemical_formula_weight         571.48
_chemical_absolute_configuration ad
# R configuration at C20

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.3333(7)
_cell_length_b                   11.7334(5)
_cell_length_c                   18.0008(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.111(2)
_cell_angle_gamma                90
_cell_volume                     3004.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9224
_cell_measurement_theta_min      4.89
_cell_measurement_theta_max      66.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.505
_shelx_estimated_absorpt_T_min   0.200
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4360
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22428
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         66.679
_diffrn_reflns_theta_full        66.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5150
_reflns_number_gt                4985
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.948

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B2_0353_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.55      43     45     95.6     5.09    198.67   42.87  0.0877  0.0339
 3.55 - 2.31      99     99    100.0     6.12    116.95   41.72  0.0801  0.0263
 2.31 - 1.84     140    140    100.0     6.22     74.68   40.06  0.0885  0.0233
 1.84 - 1.61     135    135    100.0     8.08     52.14   42.83  0.0738  0.0210
 1.61 - 1.46     141    141    100.0    11.56     34.19   49.14  0.0958  0.0183
 1.46 - 1.34     152    152    100.0    11.65     31.59   48.49  0.0861  0.0184
 1.34 - 1.27     122    122    100.0    11.02     22.16   41.21  0.0955  0.0203
 1.27 - 1.20     145    145    100.0    10.45     18.21   39.95  0.0930  0.0213
 1.20 - 1.15     138    138    100.0     9.74     16.04   37.14  0.1002  0.0252
 1.15 - 1.10     156    156    100.0     9.51     12.79   34.97  0.1005  0.0255
 1.10 - 1.06     135    135    100.0     8.85      8.41   28.16  0.1278  0.0314
 1.06 - 1.03     118    119     99.2     8.57      8.89   28.50  0.1261  0.0320
 1.03 - 1.00     147    148     99.3     8.74      7.30   27.60  0.1166  0.0310
 1.00 - 0.97     160    160    100.0     7.83      6.11   25.81  0.1164  0.0339
 0.97 - 0.95     112    114     98.2     6.79      4.65   22.77  0.1181  0.0394
 0.95 - 0.92     189    189    100.0     6.85      3.72   20.76  0.1191  0.0417
 0.92 - 0.90     148    148    100.0     6.56      3.66   20.73  0.1274  0.0412
 0.90 - 0.89      77     77    100.0     5.90      3.10   17.68  0.1408  0.0498
 0.89 - 0.87     168    168    100.0     5.82      3.08   19.38  0.1287  0.0476
 0.87 - 0.85     173    173    100.0     5.45      2.36   17.10  0.1348  0.0529
 0.85 - 0.84      78     86     90.7     4.35      1.90   14.73  0.1294  0.0633
#-------------------------------------------------------------------------------
 0.94 - 0.84     769    777     99.0     5.87      3.02   18.67  0.1286  0.0470
  Inf - 0.84    2776   2790     99.5     8.04     23.09   31.23  0.0919  0.0258
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²+8.4571P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_abs_structure_details 
;
Flack x determined using 2182 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         5150
_refine_ls_number_parameters     271
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.150

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 0.78609(4) 0.29034(10) 0.62784(4) 0.0607(3) Uani 1 1 d . . . . .
P1 P 0.7922(2) 0.9056(3) 0.64365(17) 0.0475(7) Uani 1 1 d . . . . .
P2 P 0.7921(3) 0.6952(3) 0.6721(2) 0.0646(10) Uani 1 1 d . . . . .
O1 O 0.8043(6) 0.6833(8) 0.7615(6) 0.060(2) Uani 1 1 d . . . . .
N1 N 0.7142(7) 0.8069(11) 0.6541(7) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.8712(6) 0.8030(11) 0.6615(5) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.8011(7) 1.0122(9) 0.7020(5) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.797988 1.080542 0.683106 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6100(7) 0.7993(12) 0.6411(6) 0.062(3) Uani 1 1 d D U . . .
C2 C 0.5854(13) 0.7087(17) 0.5806(10) 0.105(7) Uani 1 1 d D U . . .
H2A H 0.517609 0.701185 0.570520 0.157 Uiso 1 1 calc R U . . .
H2B H 0.610415 0.731277 0.535154 0.157 Uiso 1 1 calc R U . . .
H2C H 0.612555 0.636217 0.597825 0.157 Uiso 1 1 calc R U . . .
C3 C 0.5677(16) 0.9144(14) 0.6155(14) 0.136(10) Uani 1 1 d D U . . .
H3A H 0.499680 0.908120 0.607255 0.204 Uiso 1 1 calc R U . . .
H3B H 0.585598 0.971258 0.653684 0.204 Uiso 1 1 calc R U . . .
H3C H 0.590802 0.936774 0.569219 0.204 Uiso 1 1 calc R U . . .
C4 C 0.5708(12) 0.762(2) 0.7137(8) 0.114(8) Uani 1 1 d D U . . .
H4A H 0.502813 0.757173 0.704489 0.171 Uiso 1 1 calc R U . . .
H4B H 0.596281 0.687682 0.729111 0.171 Uiso 1 1 calc R U . . .
H4C H 0.588862 0.816988 0.752977 0.171 Uiso 1 1 calc R U . . .
C5 C 0.9727(8) 0.7951(13) 0.6536(7) 0.073(3) Uani 1 1 d D U . . .
C6 C 0.986(2) 0.7017(19) 0.5966(15) 0.179(14) Uani 1 1 d D U . . .
H6A H 1.052599 0.695500 0.590864 0.269 Uiso 1 1 calc R U . . .
H6B H 0.964238 0.629525 0.614085 0.269 Uiso 1 1 calc R U . . .
H6C H 0.951012 0.720750 0.548763 0.269 Uiso 1 1 calc R U . . .
C7 C 1.0074(13) 0.9095(13) 0.6286(11) 0.090(6) Uani 1 1 d D U . . .
H7A H 1.073795 0.904288 0.623446 0.135 Uiso 1 1 calc R U . . .
H7B H 0.972620 0.930284 0.580831 0.135 Uiso 1 1 calc R U . . .
H7C H 0.997827 0.967092 0.665602 0.135 Uiso 1 1 calc R U . . .
C8 C 1.0238(13) 0.764(2) 0.7311(10) 0.135(10) Uani 1 1 d D U . . .
H8A H 1.090796 0.757885 0.728329 0.203 Uiso 1 1 calc R U . . .
H8B H 1.012585 0.822693 0.766879 0.203 Uiso 1 1 calc R U . . .
H8C H 1.000361 0.691559 0.747133 0.203 Uiso 1 1 calc R U . . .
C9 C 0.7773(13) 0.5841(17) 0.8031(11) 0.095(6) Uani 1 1 d D U . . .
H9A H 0.757211 0.522018 0.767353 0.114 Uiso 1 1 calc R U . . .
C10 C 0.6984(18) 0.606(4) 0.8538(15) 0.138(9) Uani 1 1 d D U . . .
H10A H 0.679478 0.686112 0.851774 0.165 Uiso 1 1 calc R U . . .
H10B H 0.643090 0.558707 0.837655 0.165 Uiso 1 1 calc R U . . .
C11 C 0.7413(15) 0.5732(18) 0.9330(13) 0.122(8) Uani 1 1 d D U . . .
H11A H 0.696565 0.558829 0.969700 0.146 Uiso 1 1 calc R U . . .
C12 C 0.7992(12) 0.4690(13) 0.9111(9) 0.085(5) Uani 1 1 d D U . . .
C13 C 0.8545(9) 0.5405(13) 0.8609(7) 0.074(4) Uani 1 1 d D U . . .
C14 C 0.9044(14) 0.6310(17) 0.9116(10) 0.094(5) Uani 1 1 d D U . . .
H14A H 0.921603 0.697813 0.883579 0.113 Uiso 1 1 calc R U . . .
H14B H 0.959998 0.601056 0.942580 0.113 Uiso 1 1 calc R U . . .
C15 C 0.8227(18) 0.656(3) 0.9576(19) 0.147(11) Uani 1 1 d D U . . .
H15A H 0.843963 0.646223 1.011111 0.176 Uiso 1 1 calc R U . . .
H15B H 0.801351 0.734880 0.949311 0.176 Uiso 1 1 calc R U . . .
C16 C 0.8564(16) 0.423(2) 0.9825(9) 0.105(6) Uani 1 1 d D U . . .
H16A H 0.815822 0.379212 1.010811 0.158 Uiso 1 1 calc R U . . .
H16B H 0.906872 0.375347 0.969176 0.158 Uiso 1 1 calc R U . . .
H16C H 0.882842 0.486787 1.012703 0.158 Uiso 1 1 calc R U . . .
C17 C 0.728(2) 0.380(3) 0.8751(17) 0.155(13) Uani 1 1 d D U . . .
H17A H 0.698290 0.341430 0.914115 0.232 Uiso 1 1 calc R U . . .
H17B H 0.679607 0.417564 0.841121 0.232 Uiso 1 1 calc R U . . .
H17C H 0.759855 0.323977 0.847743 0.232 Uiso 1 1 calc R U . . .
C18 C 0.9212(17) 0.4655(18) 0.8205(13) 0.102(6) Uani 1 1 d D U . . .
H18A H 0.971366 0.436552 0.856647 0.153 Uiso 1 1 calc R U . . .
H18B H 0.886200 0.402103 0.796187 0.153 Uiso 1 1 calc R U . . .
H18C H 0.947791 0.510709 0.783191 0.153 Uiso 1 1 calc R U . . .
C19 C 0.7278(12) 1.050(2) 0.8128(10) 0.091(5) Uani 1 1 d . U . . .
H19A H 0.735231 1.044106 0.866959 0.137 Uiso 1 1 calc R U . . .
H19B H 0.720361 1.129709 0.798472 0.137 Uiso 1 1 calc R U . . .
H19C H 0.672626 1.007769 0.791973 0.137 Uiso 1 1 calc R U . . .
C20 C 0.8137(9) 1.0021(11) 0.7833(6) 0.049(2) Uani 1 1 d . U . . .
H20A H 0.818087 0.920117 0.796187 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9016(13) 1.058(2) 0.8158(10) 0.091(5) Uani 1 1 d . U . . .
H21A H 0.895600 1.140260 0.808123 0.109 Uiso 1 1 calc R U . . .
H21B H 0.953288 1.031094 0.789396 0.109 Uiso 1 1 calc R U . . .
C22 C 0.926(2) 1.034(4) 0.9006(15) 0.144(10) Uani 1 1 d . U . . .
H22A H 0.984619 1.072268 0.918939 0.216 Uiso 1 1 calc R U . . .
H22B H 0.876257 1.061530 0.927321 0.216 Uiso 1 1 calc R U . . .
H22C H 0.933968 0.952320 0.908586 0.216 Uiso 1 1 calc R U . . .
C23 C 0.7858(14) 0.9694(13) 0.5527(8) 0.071(4) Uani 1 1 d . U . . .
H23A H 0.780354 0.910155 0.514849 0.106 Uiso 1 1 calc R U . . .
H23B H 0.731283 1.018936 0.544832 0.106 Uiso 1 1 calc R U . . .
H23C H 0.842261 1.013630 0.549263 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.627(11) . ?
P1 N1 1.637(12) . ?
P1 N2 1.657(11) . ?
P1 C23 1.792(15) . ?
P2 O1 1.604(11) . ?
P2 N2 1.725(13) . ?
P2 N1 1.727(12) . ?
O1 C9 1.46(2) . ?
N1 C1 1.485(14) . ?
N2 C5 1.482(15) . ?
N3 C20 1.457(14) . ?
N3 H3 0.8700 . ?
C1 C3 1.528(11) . ?
C1 C2 1.532(11) . ?
C1 C4 1.549(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C7 1.519(12) . ?
C5 C6 1.530(12) . ?
C5 C8 1.539(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C13 1.512(12) . ?
C9 C10 1.560(13) . ?
C9 H9A 0.9900 . ?
C10 C11 1.530(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C15 1.541(14) . ?
C11 C12 1.556(13) . ?
C11 H11A 0.9900 . ?
C12 C13 1.525(12) . ?
C12 C16 1.533(12) . ?
C12 C17 1.553(13) . ?
C13 C14 1.520(12) . ?
C13 C18 1.546(13) . ?
C14 C15 1.544(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.510(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.47(2) . ?
C20 H20A 0.9900 . ?
C21 C22 1.55(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?

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
N3 P1 N1 118.0(6) . . ?
N3 P1 N2 115.9(6) . . ?
N1 P1 N2 85.6(6) . . ?
N3 P1 C23 105.0(6) . . ?
N1 P1 C23 116.2(7) . . ?
N2 P1 C23 115.9(7) . . ?
O1 P2 N2 100.6(5) . . ?
O1 P2 N1 104.0(6) . . ?
N2 P2 N1 80.8(5) . . ?
C9 O1 P2 125.5(10) . . ?
C1 N1 P1 135.4(10) . . ?
C1 N1 P2 126.8(10) . . ?
P1 N1 P2 97.1(6) . . ?
C5 N2 P1 133.0(10) . . ?
C5 N2 P2 129.1(10) . . ?
P1 N2 P2 96.4(5) . . ?
C20 N3 P1 125.2(9) . . ?
C20 N3 H3 117.4 . . ?
P1 N3 H3 117.4 . . ?
N1 C1 C3 110.4(13) . . ?
N1 C1 C2 107.0(11) . . ?
C3 C1 C2 110.5(9) . . ?
N1 C1 C4 110.3(10) . . ?
C3 C1 C4 109.5(10) . . ?
C2 C1 C4 109.1(10) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 109.5(12) . . ?
N2 C5 C6 108.6(15) . . ?
C7 C5 C6 111.2(11) . . ?
N2 C5 C8 106.9(11) . . ?
C7 C5 C8 110.0(10) . . ?
C6 C5 C8 110.6(11) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C13 113.8(14) . . ?
O1 C9 C10 115.3(19) . . ?
C13 C9 C10 100.0(16) . . ?
O1 C9 H9A 109.1 . . ?
C13 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C11 C10 C9 105.5(18) . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.8 . . ?
C10 C11 C15 108(3) . . ?
C10 C11 C12 97.2(18) . . ?
C15 C11 C12 99.2(18) . . ?
C10 C11 H11A 116.4 . . ?
C15 C11 H11A 116.4 . . ?
C12 C11 H11A 116.4 . . ?
C13 C12 C16 115.2(13) . . ?
C13 C12 C17 119.4(16) . . ?
C16 C12 C17 111.8(19) . . ?
C13 C12 C11 92.9(12) . . ?
C16 C12 C11 108.0(18) . . ?
C17 C12 C11 107(2) . . ?
C9 C13 C14 115.3(15) . . ?
C9 C13 C12 101.8(12) . . ?
C14 C13 C12 105.6(13) . . ?
C9 C13 C18 108.1(15) . . ?
C14 C13 C18 114.1(15) . . ?
C12 C13 C18 111.3(15) . . ?
C13 C14 C15 97.1(16) . . ?
C13 C14 H14A 112.3 . . ?
C15 C14 H14A 112.3 . . ?
C13 C14 H14B 112.3 . . ?
C15 C14 H14B 112.3 . . ?
H14A C14 H14B 109.9 . . ?
C11 C15 C14 108.9(18) . . ?
C11 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C11 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 111.0(11) . . ?
N3 C20 C19 108.5(12) . . ?
C21 C20 C19 112.8(13) . . ?
N3 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
C20 C21 C22 113.1(19) . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
N2 P2 O1 C9 -160.3(12) . . . . ?
N1 P2 O1 C9 116.6(12) . . . . ?
N3 P1 N1 C1 72.1(14) . . . . ?
N2 P1 N1 C1 -170.8(13) . . . . ?
C23 P1 N1 C1 -54.0(16) . . . . ?
N3 P1 N1 P2 -117.7(6) . . . . ?
N2 P1 N1 P2 -0.6(6) . . . . ?
C23 P1 N1 P2 116.2(8) . . . . ?
O1 P2 N1 C1 -89.3(11) . . . . ?
N2 P2 N1 C1 172.0(11) . . . . ?
O1 P2 N1 P1 99.3(6) . . . . ?
N2 P2 N1 P1 0.6(6) . . . . ?
N3 P1 N2 C5 -73.5(12) . . . . ?
N1 P1 N2 C5 167.4(12) . . . . ?
C23 P1 N2 C5 50.3(13) . . . . ?
N3 P1 N2 P2 119.7(6) . . . . ?
N1 P1 N2 P2 0.6(6) . . . . ?
C23 P1 N2 P2 -116.5(7) . . . . ?
O1 P2 N2 C5 89.2(11) . . . . ?
N1 P2 N2 C5 -168.2(11) . . . . ?
O1 P2 N2 P1 -103.3(5) . . . . ?
N1 P2 N2 P1 -0.6(6) . . . . ?
N1 P1 N3 C20 52.4(12) . . . . ?
N2 P1 N3 C20 -47.0(12) . . . . ?
C23 P1 N3 C20 -176.3(12) . . . . ?
P1 N1 C1 C3 -3.5(19) . . . . ?
P2 N1 C1 C3 -171.4(13) . . . . ?
P1 N1 C1 C2 116.8(15) . . . . ?
P2 N1 C1 C2 -51.1(15) . . . . ?
P1 N1 C1 C4 -124.7(14) . . . . ?
P2 N1 C1 C4 67.4(16) . . . . ?
P1 N2 C5 C7 4.5(17) . . . . ?
P2 N2 C5 C7 167.5(10) . . . . ?
P1 N2 C5 C6 -117.0(16) . . . . ?
P2 N2 C5 C6 46.0(15) . . . . ?
P1 N2 C5 C8 123.6(14) . . . . ?
P2 N2 C5 C8 -73.4(14) . . . . ?
P2 O1 C9 C13 128.7(13) . . . . ?
P2 O1 C9 C10 -116.5(17) . . . . ?
O1 C9 C10 C11 -122(2) . . . . ?
C13 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C15 65(3) . . . . ?
C9 C10 C11 C12 -37(3) . . . . ?
C10 C11 C12 C13 58.5(18) . . . . ?
C15 C11 C12 C13 -51(2) . . . . ?
C10 C11 C12 C16 176.2(19) . . . . ?
C15 C11 C12 C16 66(2) . . . . ?
C10 C11 C12 C17 -63(2) . . . . ?
C15 C11 C12 C17 -173(2) . . . . ?
O1 C9 C13 C14 48(2) . . . . ?
C10 C9 C13 C14 -76(2) . . . . ?
O1 C9 C13 C12 161.4(15) . . . . ?
C10 C9 C13 C12 38(2) . . . . ?
O1 C9 C13 C18 -81(2) . . . . ?
C10 C9 C13 C18 155(2) . . . . ?
C16 C12 C13 C9 -172.7(18) . . . . ?
C17 C12 C13 C9 50(3) . . . . ?
C11 C12 C13 C9 -61.3(15) . . . . ?
C16 C12 C13 C14 -52(2) . . . . ?
C17 C12 C13 C14 171(2) . . . . ?
C11 C12 C13 C14 59.4(15) . . . . ?
C16 C12 C13 C18 72(2) . . . . ?
C17 C12 C13 C18 -65(3) . . . . ?
C11 C12 C13 C18 -176.2(16) . . . . ?
C9 C13 C14 C15 71(2) . . . . ?
C12 C13 C14 C15 -40(2) . . . . ?
C18 C13 C14 C15 -163(2) . . . . ?
C10 C11 C15 C14 -70(3) . . . . ?
C12 C11 C15 C14 31(3) . . . . ?
C13 C14 C15 C11 4(3) . . . . ?
P1 N3 C20 C21 120.3(14) . . . . ?
P1 N3 C20 C19 -115.1(13) . . . . ?
N3 C20 C21 C22 -171(2) . . . . ?
C19 C20 C21 C22 67(3) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13S
_database_code_depnum_ccdc_archive 'CCDC 2157892'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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             AT009_crop2
_cambridge_data_id               DW_B2_0359
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT242_13S                 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: C1 and C5 are central atoms in t-butyl groups. The neighbouring
C atoms show typical enlarged ellipsoids. Alerts concerning C1/C5 actually
reflect the ADPs of the connected methyl groups.
;
_vrf_PLAT342_13S                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02612 Ang.  
RESPONSE: The C-C bonds in this structure comprise t-butyl groups, which
inevitably show some degree of rotational disorder, and the borneol group,
which is disordered. Restraints are applied to the geometry and ADPs. The
resulting model is of relatively low precision in these regions.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 N3 O P2 +, I -, 0.5(C7 H8)'
_chemical_formula_sum            'C28.50 H56 I N3 O P2'
_chemical_formula_weight         645.60
_chemical_absolute_configuration ad

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.3801(5)
_cell_length_b                   11.8816(5)
_cell_length_c                   20.9273(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.971(2)
_cell_angle_gamma                90
_cell_volume                     3510.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      66.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.191
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30591
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.304
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_full        66.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6095
_reflns_number_gt                5215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B2_0359_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.55      49     52     94.2     5.08    222.41   38.40  0.0743  0.0321
 3.55 - 2.32     113    113    100.0     6.70    109.54   38.96  0.0659  0.0239
 2.32 - 1.83     163    163    100.0     7.84     69.31   38.01  0.0695  0.0233
 1.83 - 1.60     161    161    100.0    10.10     45.94   39.38  0.0744  0.0225
 1.60 - 1.45     172    172    100.0    13.22     31.79   40.53  0.0853  0.0208
 1.45 - 1.34     165    165    100.0    13.68     26.03   37.31  0.0913  0.0233
 1.34 - 1.26     173    173    100.0    12.83     19.35   30.71  0.1134  0.0278
 1.26 - 1.19     171    171    100.0    12.58     14.83   26.86  0.1167  0.0316
 1.19 - 1.14     166    166    100.0    11.70     13.88   24.42  0.1286  0.0352
 1.14 - 1.10     145    145    100.0    11.68      9.96   20.12  0.1574  0.0430
 1.10 - 1.06     168    168    100.0    10.88      8.32   16.90  0.1854  0.0530
 1.06 - 1.03     139    139    100.0    10.99      6.86   15.61  0.1938  0.0566
 1.03 - 1.00     171    171    100.0    10.02      6.48   14.44  0.2066  0.0604
 1.00 - 0.97     192    192    100.0     8.99      4.70   11.18  0.2123  0.0791
 0.97 - 0.95     125    125    100.0     8.19      3.52    9.29  0.2382  0.0969
 0.95 - 0.92     218    218    100.0     7.92      2.96    8.26  0.2543  0.1108
 0.92 - 0.90     168    168    100.0     7.29      2.92    7.92  0.2631  0.1148
 0.90 - 0.89      96     97     99.0     5.90      2.61    6.41  0.2741  0.1397
 0.89 - 0.87     190    190    100.0     6.38      2.09    6.15  0.2855  0.1496
 0.87 - 0.85     194    196     99.0     5.49      1.60    5.06  0.3191  0.1843
 0.85 - 0.84     111    115     96.5     4.30      1.55    4.28  0.2992  0.2094
#-------------------------------------------------------------------------------
 0.94 - 0.84     912    919     99.2     6.30      2.26    6.37  0.2768  0.1424
  Inf - 0.84    3250   3260     99.7     9.38     21.06   20.30  0.1001  0.0326
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+10.5289P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_abs_structure_details 
;
Flack x determined using 2007 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     427
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.089

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 0.29658(5) 0.85605(18) 0.10782(4) 0.0665(3) Uani 1 1 d . . . . .
P1 P 0.3037(3) 0.2706(3) 0.1486(3) 0.0977(19) Uani 1 1 d . . . . .
P2 P 0.3035(3) 0.4787(3) 0.1241(2) 0.0629(9) Uani 1 1 d . . . . .
O1 O 0.3200(6) 0.2578(8) 0.2259(7) 0.084(3) Uani 1 1 d . . . . .
N1 N 0.2257(8) 0.3797(9) 0.1333(8) 0.095(4) Uani 1 1 d . . . . .
N2 N 0.3830(7) 0.3782(10) 0.1418(7) 0.078(3) Uani 1 1 d . . . . .
N3 N 0.3156(8) 0.5827(9) 0.1726(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.310413 0.649999 0.155821 0.095 Uiso 1 1 calc R U . . .
C1 C 0.1215(8) 0.3745(12) 0.1221(6) 0.076(4) Uani 1 1 d D U . . .
C2 C 0.0893(13) 0.2757(16) 0.0758(9) 0.106(6) Uani 1 1 d D U . . .
H2A H 0.020751 0.270467 0.067725 0.159 Uiso 1 1 calc R U . . .
H2B H 0.110419 0.287860 0.035036 0.159 Uiso 1 1 calc R U . . .
H2C H 0.116427 0.206245 0.095534 0.159 Uiso 1 1 calc R U . . .
C3 C 0.082(2) 0.4847(16) 0.0902(14) 0.189(14) Uani 1 1 d D U . . .
H3A H 0.013437 0.482749 0.082477 0.283 Uiso 1 1 calc R U . . .
H3B H 0.104813 0.547238 0.118693 0.283 Uiso 1 1 calc R U . . .
H3C H 0.103038 0.493977 0.049084 0.283 Uiso 1 1 calc R U . . .
C4 C 0.0913(11) 0.355(3) 0.1868(6) 0.141(7) Uani 1 1 d D U . . .
H4A H 0.022715 0.351117 0.180020 0.211 Uiso 1 1 calc R U . . .
H4B H 0.117897 0.284263 0.205337 0.211 Uiso 1 1 calc R U . . .
H4C H 0.113872 0.415950 0.216288 0.211 Uiso 1 1 calc R U . . .
C5 C 0.4828(15) 0.362(2) 0.1513(10) 0.058(7) Uani 0.46(3) 1 d D U P A 1
C6 C 0.496(3) 0.250(2) 0.1171(17) 0.079(11) Uani 0.46(3) 1 d D U P A 1
H6A H 0.563153 0.233882 0.121798 0.119 Uiso 0.46(3) 1 calc R U P A 1
H6B H 0.465481 0.189868 0.136656 0.119 Uiso 0.46(3) 1 calc R U P A 1
H6C H 0.467990 0.255900 0.071252 0.119 Uiso 0.46(3) 1 calc R U P A 1
C7 C 0.516(4) 0.461(3) 0.1140(17) 0.073(12) Uani 0.46(3) 1 d D U P A 1
H7A H 0.583905 0.457384 0.117527 0.109 Uiso 0.46(3) 1 calc R U P A 1
H7B H 0.485254 0.456782 0.068567 0.109 Uiso 0.46(3) 1 calc R U P A 1
H7C H 0.498843 0.531214 0.132467 0.109 Uiso 0.46(3) 1 calc R U P A 1
C8 C 0.5382(15) 0.359(3) 0.2217(9) 0.072(8) Uani 0.46(3) 1 d D U P A 1
H8A H 0.604897 0.347286 0.221567 0.108 Uiso 0.46(3) 1 calc R U P A 1
H8B H 0.529822 0.429747 0.242931 0.108 Uiso 0.46(3) 1 calc R U P A 1
H8C H 0.514759 0.297834 0.245042 0.108 Uiso 0.46(3) 1 calc R U P A 1
C5A C 0.4848(14) 0.3746(19) 0.1203(9) 0.060(7) Uani 0.54(3) 1 d D U P A 2
C6A C 0.485(2) 0.312(2) 0.0562(10) 0.082(9) Uani 0.54(3) 1 d D U P A 2
H6D H 0.458136 0.238055 0.058169 0.122 Uiso 0.54(3) 1 calc R U P A 2
H6E H 0.448032 0.354343 0.020466 0.122 Uiso 0.54(3) 1 calc R U P A 2
H6F H 0.549859 0.305518 0.049345 0.122 Uiso 0.54(3) 1 calc R U P A 2
C7A C 0.528(4) 0.4931(18) 0.1181(16) 0.093(13) Uani 0.54(3) 1 d D U P A 2
H7D H 0.526961 0.531450 0.158948 0.139 Uiso 0.54(3) 1 calc R U P A 2
H7E H 0.592401 0.486739 0.111506 0.139 Uiso 0.54(3) 1 calc R U P A 2
H7F H 0.490574 0.535563 0.082627 0.139 Uiso 0.54(3) 1 calc R U P A 2
C8A C 0.5426(15) 0.308(2) 0.1777(11) 0.076(9) Uani 0.54(3) 1 d D U P A 2
H8D H 0.541907 0.347798 0.218029 0.113 Uiso 0.54(3) 1 calc R U P A 2
H8E H 0.514643 0.233906 0.179686 0.113 Uiso 0.54(3) 1 calc R U P A 2
H8F H 0.607364 0.299873 0.171463 0.113 Uiso 0.54(3) 1 calc R U P A 2
C9 C 0.2926(13) 0.1545(17) 0.2715(10) 0.050(6) Uani 0.483(16) 1 d D U P B 1
H9A H 0.259042 0.097618 0.240924 0.060 Uiso 0.483(16) 1 calc R U P B 1
C10 C 0.2279(17) 0.179(3) 0.3203(11) 0.080(9) Uani 0.483(16) 1 d D U P B 1
H10A H 0.165068 0.145293 0.306313 0.096 Uiso 0.483(16) 1 calc R U P B 1
H10B H 0.221004 0.259964 0.326628 0.096 Uiso 0.483(16) 1 calc R U P B 1
C11 C 0.2823(16) 0.1219(18) 0.3828(11) 0.084(9) Uani 0.483(16) 1 d D U P B 1
H11A H 0.242298 0.102129 0.414723 0.100 Uiso 0.483(16) 1 calc R U P B 1
C12 C 0.3264(16) 0.0192(15) 0.3540(11) 0.074(9) Uani 0.483(16) 1 d D U P B 1
C13 C 0.3783(14) 0.0944(19) 0.3112(9) 0.068(8) Uani 0.483(16) 1 d D U P B 1
C14 C 0.4328(16) 0.179(2) 0.3605(11) 0.073(8) Uani 0.483(16) 1 d D U P B 1
H14A H 0.494436 0.148327 0.381293 0.088 Uiso 0.483(16) 1 calc R U P B 1
H14B H 0.442827 0.250087 0.339054 0.088 Uiso 0.483(16) 1 calc R U P B 1
C15 C 0.3682(17) 0.196(2) 0.4106(12) 0.081(9) Uani 0.483(16) 1 d D U P B 1
H15A H 0.399176 0.170554 0.453951 0.097 Uiso 0.483(16) 1 calc R U P B 1
H15B H 0.349895 0.275159 0.412917 0.097 Uiso 0.483(16) 1 calc R U P B 1
C16 C 0.394(2) -0.047(3) 0.4064(13) 0.098(12) Uani 0.483(16) 1 d D U P B 1
H16A H 0.420009 -0.110680 0.386285 0.147 Uiso 0.483(16) 1 calc R U P B 1
H16B H 0.445284 0.001308 0.426950 0.147 Uiso 0.483(16) 1 calc R U P B 1
H16C H 0.359690 -0.074683 0.438859 0.147 Uiso 0.483(16) 1 calc R U P B 1
C17 C 0.257(2) -0.064(3) 0.3126(16) 0.108(13) Uani 0.483(16) 1 d D U P B 1
H17A H 0.213611 -0.022284 0.279518 0.162 Uiso 0.483(16) 1 calc R U P B 1
H17B H 0.291716 -0.117913 0.291998 0.162 Uiso 0.483(16) 1 calc R U P B 1
H17C H 0.220480 -0.102872 0.340534 0.162 Uiso 0.483(16) 1 calc R U P B 1
C18 C 0.442(2) 0.035(2) 0.2712(13) 0.068(8) Uani 0.483(16) 1 d D U P B 1
H18A H 0.494092 -0.000746 0.300207 0.102 Uiso 0.483(16) 1 calc R U P B 1
H18B H 0.405275 -0.021738 0.243901 0.102 Uiso 0.483(16) 1 calc R U P B 1
H18C H 0.466136 0.089421 0.244084 0.102 Uiso 0.483(16) 1 calc R U P B 1
C9A C 0.3354(19) 0.143(2) 0.2441(10) 0.070(9) Uani 0.517(16) 1 d D U P B 2
H9B H 0.375613 0.103585 0.217794 0.084 Uiso 0.517(16) 1 calc R U P B 2
C10A C 0.2436(18) 0.079(2) 0.2467(11) 0.072(8) Uani 0.517(16) 1 d D U P B 2
H10C H 0.239549 0.009438 0.221526 0.087 Uiso 0.517(16) 1 calc R U P B 2
H10D H 0.187764 0.125799 0.230373 0.087 Uiso 0.517(16) 1 calc R U P B 2
C11A C 0.2533(15) 0.055(2) 0.3202(11) 0.075(8) Uani 0.517(16) 1 d D U P B 2
H11B H 0.215044 -0.009044 0.330487 0.090 Uiso 0.517(16) 1 calc R U P B 2
C12A C 0.3619(17) 0.0389(18) 0.3414(10) 0.074(9) Uani 0.517(16) 1 d D U P B 2
C13A C 0.3838(13) 0.157(2) 0.3149(10) 0.072(8) Uani 0.517(16) 1 d D U P B 2
C14A C 0.3235(18) 0.237(2) 0.3486(14) 0.085(9) Uani 0.517(16) 1 d D U P B 2
H14C H 0.305445 0.303979 0.322182 0.102 Uiso 0.517(16) 1 calc R U P B 2
H14D H 0.358179 0.259323 0.391549 0.102 Uiso 0.517(16) 1 calc R U P B 2
C15A C 0.236(2) 0.166(3) 0.3545(18) 0.107(13) Uani 0.517(16) 1 d D U P B 2
H15C H 0.232011 0.152537 0.400211 0.129 Uiso 0.517(16) 1 calc R U P B 2
H15D H 0.177181 0.202401 0.332570 0.129 Uiso 0.517(16) 1 calc R U P B 2
C16A C 0.392(3) 0.030(3) 0.4158(10) 0.101(11) Uani 0.517(16) 1 d D U P B 2
H16D H 0.362581 0.089439 0.436338 0.152 Uiso 0.517(16) 1 calc R U P B 2
H16E H 0.372763 -0.042665 0.430148 0.152 Uiso 0.517(16) 1 calc R U P B 2
H16F H 0.460584 0.036617 0.427731 0.152 Uiso 0.517(16) 1 calc R U P B 2
C17A C 0.410(2) -0.057(2) 0.3090(16) 0.101(11) Uani 0.517(16) 1 d D U P B 2
H17D H 0.390766 -0.051434 0.262086 0.152 Uiso 0.517(16) 1 calc R U P B 2
H17E H 0.477932 -0.049733 0.321136 0.152 Uiso 0.517(16) 1 calc R U P B 2
H17F H 0.390112 -0.129014 0.323553 0.152 Uiso 0.517(16) 1 calc R U P B 2
C18A C 0.4872(15) 0.192(3) 0.3254(15) 0.092(10) Uani 0.517(16) 1 d D U P B 2
H18D H 0.512144 0.198332 0.371718 0.139 Uiso 0.517(16) 1 calc R U P B 2
H18E H 0.522985 0.135469 0.306789 0.139 Uiso 0.517(16) 1 calc R U P B 2
H18F H 0.492380 0.263693 0.304525 0.139 Uiso 0.517(16) 1 calc R U P B 2
C19 C 0.4317(10) 0.629(2) 0.2697(11) 0.140(9) Uani 1 1 d D U . . .
H19A H 0.446706 0.623789 0.316830 0.210 Uiso 1 1 calc R U . . .
H19B H 0.480375 0.591012 0.251470 0.210 Uiso 1 1 calc R U . . .
H19C H 0.428776 0.707462 0.256814 0.210 Uiso 1 1 calc R U . . .
C20 C 0.3352(11) 0.5727(13) 0.2444(7) 0.072(4) Uani 1 1 d D U . . .
H20A H 0.336176 0.492727 0.257896 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2564(10) 0.6377(15) 0.2694(8) 0.099(6) Uani 1 1 d D U . . .
H21A H 0.258541 0.717193 0.257262 0.119 Uiso 1 1 calc R U . . .
H21B H 0.194487 0.607484 0.249002 0.119 Uiso 1 1 calc R U . . .
C22 C 0.2688(19) 0.628(2) 0.3434(8) 0.147(10) Uani 1 1 d D U . . .
H22A H 0.235626 0.689926 0.360188 0.177 Uiso 1 1 calc R U . . .
H22B H 0.336225 0.633337 0.363002 0.177 Uiso 1 1 calc R U . . .
C23 C 0.230(3) 0.516(2) 0.3627(13) 0.202(17) Uani 1 1 d D U . . .
H23A H 0.274602 0.455031 0.359092 0.242 Uiso 1 1 calc R U . . .
H23B H 0.169780 0.498549 0.333309 0.242 Uiso 1 1 calc R U . . .
C24 C 0.213(3) 0.523(3) 0.4332(14) 0.225(18) Uani 1 1 d D U . . .
H24A H 0.188537 0.451475 0.445337 0.338 Uiso 1 1 calc R U . . .
H24B H 0.272903 0.538749 0.462271 0.338 Uiso 1 1 calc R U . . .
H24C H 0.168330 0.582163 0.436550 0.338 Uiso 1 1 calc R U . . .
C25 C 0.2884(14) 0.5388(13) 0.0462(8) 0.084(5) Uani 1 1 d . U . . .
H25A H 0.280449 0.479558 0.013742 0.126 Uiso 1 1 calc R U . . .
H25B H 0.232648 0.586544 0.039108 0.126 Uiso 1 1 calc R U . . .
H25C H 0.343661 0.583455 0.042773 0.126 Uiso 1 1 calc R U . . .
C1T C 0.487(3) 0.633(2) 0.512(2) 0.172(10) Uiso 0.5 1 d DG U P C -1
C2T C 0.465(4) 0.534(3) 0.541(2) 0.172(10) Uiso 0.5 1 d DG U P C -1
H2T H 0.433002 0.535776 0.576157 0.207 Uiso 0.5 1 calc R U P C -1
C3T C 0.491(5) 0.431(2) 0.518(3) 0.172(10) Uiso 0.5 1 d G U P C -1
H3T H 0.476653 0.363491 0.537582 0.207 Uiso 0.5 1 calc R U P C -1
C4T C 0.539(5) 0.428(3) 0.466(3) 0.172(10) Uiso 0.5 1 d G U P C -1
H4T H 0.556928 0.358130 0.450847 0.207 Uiso 0.5 1 calc R U P C -1
C5T C 0.561(4) 0.527(3) 0.438(2) 0.172(10) Uiso 0.5 1 d G U P C -1
H5T H 0.593554 0.525055 0.402686 0.207 Uiso 0.5 1 calc R U P C -1
C6T C 0.535(3) 0.630(3) 0.461(2) 0.172(10) Uiso 0.5 1 d DG U P C -1
H6T H 0.549904 0.697341 0.441260 0.207 Uiso 0.5 1 calc R U P C -1
C7T C 0.460(4) 0.740(3) 0.536(3) 0.172(10) Uiso 0.5 1 d D U P C -1
H7T H 0.480563 0.800391 0.511196 0.259 Uiso 0.5 1 calc R U P C -1
H8T H 0.391860 0.742463 0.532258 0.259 Uiso 0.5 1 calc R U P C -1
H9T H 0.489861 0.748235 0.581787 0.259 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.597(15) . ?
P1 N1 1.704(11) . ?
P1 N2 1.737(12) . ?
P2 N3 1.587(12) . ?
P2 N2 1.646(11) . ?
P2 N1 1.659(12) . ?
P2 C25 1.755(18) . ?
O1 C9A 1.42(3) . ?
O1 C9 1.65(2) . ?
N1 C1 1.473(16) . ?
N2 C5 1.42(2) . ?
N2 C5A 1.61(2) . ?
N3 C20 1.482(18) . ?
N3 H3 0.8700 . ?
C1 C4 1.516(12) . ?
C1 C3 1.529(12) . ?
C1 C2 1.537(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C8 1.536(13) . ?
C5 C7 1.537(14) . ?
C5 C6 1.537(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C5A C6A 1.532(13) . ?
C5A C7A 1.540(13) . ?
C5A C8A 1.544(13) . ?
C6A H6D 0.9700 . ?
C6A H6E 0.9700 . ?
C6A H6F 0.9700 . ?
C7A H7D 0.9700 . ?
C7A H7E 0.9700 . ?
C7A H7F 0.9700 . ?
C8A H8D 0.9700 . ?
C8A H8E 0.9700 . ?
C8A H8F 0.9700 . ?
C9 C13 1.528(13) . ?
C9 C10 1.535(13) . ?
C9 H9A 0.9900 . ?
C10 C11 1.546(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C15 1.538(14) . ?
C11 C12 1.549(13) . ?
C11 H11A 0.9900 . ?
C12 C16 1.539(13) . ?
C12 C17 1.549(13) . ?
C12 C13 1.552(13) . ?
C13 C18 1.524(13) . ?
C13 C14 1.541(14) . ?
C14 C15 1.541(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C9A C13A 1.522(17) . ?
C9A C10A 1.532(18) . ?
C9A H9B 0.9900 . ?
C10A C11A 1.545(18) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11A C15A 1.539(19) . ?
C11A C12A 1.553(18) . ?
C11A H11B 0.9900 . ?
C12A C16A 1.538(18) . ?
C12A C17A 1.548(17) . ?
C12A C13A 1.561(18) . ?
C13A C18A 1.518(17) . ?
C13A C14A 1.542(18) . ?
C14A C15A 1.543(19) . ?
C14A H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17A H17D 0.9700 . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18D 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C19 C20 1.540(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.542(12) . ?
C20 H20A 0.9900 . ?
C21 C22 1.530(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.530(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.540(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.443(9) . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9400 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9400 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9400 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9400 . ?
C6T H6T 0.9400 . ?
C7T H7T 0.9700 . ?
C7T H8T 0.9700 . ?
C7T H9T 0.9700 . ?

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 N1 103.1(7) . . ?
O1 P1 N2 100.3(6) . . ?
N1 P1 N2 81.0(6) . . ?
N3 P2 N2 115.8(6) . . ?
N3 P2 N1 118.3(7) . . ?
N2 P2 N1 85.1(6) . . ?
N3 P2 C25 104.8(7) . . ?
N2 P2 C25 117.5(8) . . ?
N1 P2 C25 115.4(8) . . ?
C9A O1 P1 110.3(12) . . ?
P1 O1 C9 130.6(10) . . ?
C1 N1 P2 134.3(9) . . ?
C1 N1 P1 127.7(9) . . ?
P2 N1 P1 97.3(6) . . ?
C5 N2 P2 140.3(14) . . ?
C5A N2 P2 125.8(11) . . ?
C5 N2 P1 123.2(13) . . ?
C5A N2 P1 130.4(11) . . ?
P2 N2 P1 96.5(6) . . ?
C20 N3 P2 124.2(9) . . ?
C20 N3 H3 117.9 . . ?
P2 N3 H3 117.9 . . ?
N1 C1 C4 108.7(11) . . ?
N1 C1 C3 108.4(14) . . ?
C4 C1 C3 112.2(11) . . ?
N1 C1 C2 107.9(12) . . ?
C4 C1 C2 109.9(10) . . ?
C3 C1 C2 109.7(10) . . ?
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 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 117.5(16) . . ?
N2 C5 C7 103(3) . . ?
C8 C5 C7 110.5(12) . . ?
N2 C5 C6 105(2) . . ?
C8 C5 C6 109.9(13) . . ?
C7 C5 C6 110.4(12) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6A C5A C7A 110.3(13) . . ?
C6A C5A C8A 110.0(12) . . ?
C7A C5A C8A 109.5(12) . . ?
C6A C5A N2 114.4(16) . . ?
C7A C5A N2 112(2) . . ?
C8A C5A N2 100.2(14) . . ?
C5A C6A H6D 109.5 . . ?
C5A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C5A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
C5A C7A H7D 109.5 . . ?
C5A C7A H7E 109.5 . . ?
H7D C7A H7E 109.5 . . ?
C5A C7A H7F 109.5 . . ?
H7D C7A H7F 109.5 . . ?
H7E C7A H7F 109.5 . . ?
C5A C8A H8D 109.5 . . ?
C5A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C5A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C13 C9 C10 104.7(15) . . ?
C13 C9 O1 114.0(15) . . ?
C10 C9 O1 119.1(17) . . ?
C13 C9 H9A 106.0 . . ?
C10 C9 H9A 106.0 . . ?
O1 C9 H9A 106.0 . . ?
C9 C10 C11 102.0(16) . . ?
C9 C10 H10A 111.4 . . ?
C11 C10 H10A 111.4 . . ?
C9 C10 H10B 111.4 . . ?
C11 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
C15 C11 C10 108.1(19) . . ?
C15 C11 C12 103.8(16) . . ?
C10 C11 C12 101.2(16) . . ?
C15 C11 H11A 114.1 . . ?
C10 C11 H11A 114.1 . . ?
C12 C11 H11A 114.1 . . ?
C16 C12 C11 112.2(19) . . ?
C16 C12 C17 109.0(12) . . ?
C11 C12 C17 117(2) . . ?
C16 C12 C13 113.4(19) . . ?
C11 C12 C13 92.8(13) . . ?
C17 C12 C13 112(2) . . ?
C18 C13 C9 115.0(17) . . ?
C18 C13 C14 112.8(18) . . ?
C9 C13 C14 108.3(17) . . ?
C18 C13 C12 117(2) . . ?
C9 C13 C12 99.0(14) . . ?
C14 C13 C12 103.2(14) . . ?
C15 C14 C13 104.2(15) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C11 C15 C14 102.2(16) . . ?
C11 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C11 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C9A C13A 100.2(18) . . ?
O1 C9A C10A 113(2) . . ?
C13A C9A C10A 104.8(16) . . ?
O1 C9A H9B 112.6 . . ?
C13A C9A H9B 112.6 . . ?
C10A C9A H9B 112.6 . . ?
C9A C10A C11A 102.2(16) . . ?
C9A C10A H10C 111.3 . . ?
C11A C10A H10C 111.3 . . ?
C9A C10A H10D 111.3 . . ?
C11A C10A H10D 111.3 . . ?
H10C C10A H10D 109.2 . . ?
C15A C11A C10A 108(2) . . ?
C15A C11A C12A 102.8(17) . . ?
C10A C11A C12A 101.7(16) . . ?
C15A C11A H11B 114.2 . . ?
C10A C11A H11B 114.2 . . ?
C12A C11A H11B 114.2 . . ?
C16A C12A C17A 109.1(17) . . ?
C16A C12A C11A 112(2) . . ?
C17A C12A C11A 118(2) . . ?
C16A C12A C13A 112.7(19) . . ?
C17A C12A C13A 112(2) . . ?
C11A C12A C13A 92.6(13) . . ?
C18A C13A C9A 115.1(18) . . ?
C18A C13A C14A 113(2) . . ?
C9A C13A C14A 108.5(19) . . ?
C18A C13A C12A 117(2) . . ?
C9A C13A C12A 99.5(15) . . ?
C14A C13A C12A 102.7(15) . . ?
C13A C14A C15A 104.0(16) . . ?
C13A C14A H14C 110.9 . . ?
C15A C14A H14C 110.9 . . ?
C13A C14A H14D 110.9 . . ?
C15A C14A H14D 110.9 . . ?
H14C C14A H14D 109.0 . . ?
C11A C15A C14A 102.5(17) . . ?
C11A C15A H15C 111.3 . . ?
C14A C15A H15C 111.3 . . ?
C11A C15A H15D 111.3 . . ?
C14A C15A H15D 111.3 . . ?
H15C C15A H15D 109.2 . . ?
C12A C16A H16D 109.5 . . ?
C12A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C12A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C19 107.4(13) . . ?
N3 C20 C21 107.1(11) . . ?
C19 C20 C21 109.7(11) . . ?
N3 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C22 C21 C20 110.7(11) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 110.9(12) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 109.7(13) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 119.9(8) . . ?
C6T C1T C7T 120.1(8) . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C1T C7T H7T 109.5 . . ?
C1T C7T H8T 109.5 . . ?
H7T C7T H8T 109.5 . . ?
C1T C7T H9T 109.5 . . ?
H7T C7T H9T 109.5 . . ?
H8T C7T H9T 109.5 . . ?

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
N1 P1 O1 C9A 146.8(13) . . . . ?
N2 P1 O1 C9A -130.1(13) . . . . ?
N1 P1 O1 C9 114.5(11) . . . . ?
N2 P1 O1 C9 -162.5(11) . . . . ?
N3 P2 N1 C1 70.3(18) . . . . ?
N2 P2 N1 C1 -173.1(17) . . . . ?
C25 P2 N1 C1 -54.9(19) . . . . ?
N3 P2 N1 P1 -119.0(8) . . . . ?
N2 P2 N1 P1 -2.4(8) . . . . ?
C25 P2 N1 P1 115.8(9) . . . . ?
O1 P1 N1 C1 -87.5(15) . . . . ?
N2 P1 N1 C1 173.9(15) . . . . ?
O1 P1 N1 P2 100.9(8) . . . . ?
N2 P1 N1 P2 2.3(8) . . . . ?
N3 P2 N2 C5 -58(2) . . . . ?
N1 P2 N2 C5 -177.5(19) . . . . ?
C25 P2 N2 C5 66(2) . . . . ?
N3 P2 N2 C5A -86.1(14) . . . . ?
N1 P2 N2 C5A 154.8(13) . . . . ?
C25 P2 N2 C5A 38.8(15) . . . . ?
N3 P2 N2 P1 121.4(6) . . . . ?
N1 P2 N2 P1 2.3(8) . . . . ?
C25 P2 N2 P1 -113.8(8) . . . . ?
O1 P1 N2 C5 75.8(14) . . . . ?
N1 P1 N2 C5 177.6(14) . . . . ?
O1 P1 N2 C5A 105.3(14) . . . . ?
N1 P1 N2 C5A -152.8(14) . . . . ?
O1 P1 N2 P2 -104.1(6) . . . . ?
N1 P1 N2 P2 -2.3(8) . . . . ?
N2 P2 N3 C20 -45.6(13) . . . . ?
N1 P2 N3 C20 53.1(13) . . . . ?
C25 P2 N3 C20 -176.8(13) . . . . ?
P2 N1 C1 C4 -116.5(18) . . . . ?
P1 N1 C1 C4 75.1(19) . . . . ?
P2 N1 C1 C3 6(2) . . . . ?
P1 N1 C1 C3 -162.6(16) . . . . ?
P2 N1 C1 C2 124.3(17) . . . . ?
P1 N1 C1 C2 -44.0(19) . . . . ?
P2 N2 C5 C8 99(3) . . . . ?
P1 N2 C5 C8 -81(2) . . . . ?
P2 N2 C5 C7 -23(3) . . . . ?
P1 N2 C5 C7 157.5(16) . . . . ?
P2 N2 C5 C6 -138(2) . . . . ?
P1 N2 C5 C6 41.8(19) . . . . ?
P2 N2 C5A C6A -92.3(17) . . . . ?
P1 N2 C5A C6A 51(2) . . . . ?
P2 N2 C5A C7A 34.1(19) . . . . ?
P1 N2 C5A C7A 177.0(15) . . . . ?
P2 N2 C5A C8A 150.0(13) . . . . ?
P1 N2 C5A C8A -67.0(17) . . . . ?
P1 O1 C9 C13 113.8(14) . . . . ?
P1 O1 C9 C10 -121.7(17) . . . . ?
C13 C9 C10 C11 -4(3) . . . . ?
O1 C9 C10 C11 -132.4(18) . . . . ?
C9 C10 C11 C15 74(2) . . . . ?
C9 C10 C11 C12 -34(2) . . . . ?
C15 C11 C12 C16 62(2) . . . . ?
C10 C11 C12 C16 174(2) . . . . ?
C15 C11 C12 C17 -171(2) . . . . ?
C10 C11 C12 C17 -59(3) . . . . ?
C15 C11 C12 C13 -54.5(17) . . . . ?
C10 C11 C12 C13 57.5(18) . . . . ?
C10 C9 C13 C18 165(2) . . . . ?
O1 C9 C13 C18 -63(2) . . . . ?
C10 C9 C13 C14 -67(2) . . . . ?
O1 C9 C13 C14 64.4(19) . . . . ?
C10 C9 C13 C12 40(2) . . . . ?
O1 C9 C13 C12 171.7(15) . . . . ?
C16 C12 C13 C18 61(3) . . . . ?
C11 C12 C13 C18 177.2(18) . . . . ?
C17 C12 C13 C18 -63(2) . . . . ?
C16 C12 C13 C9 -174.5(19) . . . . ?
C11 C12 C13 C9 -58.8(15) . . . . ?
C17 C12 C13 C9 62(2) . . . . ?
C16 C12 C13 C14 -63(2) . . . . ?
C11 C12 C13 C14 52.6(16) . . . . ?
C17 C12 C13 C14 173(2) . . . . ?
C18 C13 C14 C15 -160(2) . . . . ?
C9 C13 C14 C15 71(2) . . . . ?
C12 C13 C14 C15 -33(2) . . . . ?
C10 C11 C15 C14 -71(2) . . . . ?
C12 C11 C15 C14 36(2) . . . . ?
C13 C14 C15 C11 -2(3) . . . . ?
P1 O1 C9A C13A 159.9(12) . . . . ?
P1 O1 C9A C10A -89.0(18) . . . . ?
O1 C9A C10A C11A -112(2) . . . . ?
C13A C9A C10A C11A -4(3) . . . . ?
C9A C10A C11A C15A 74(2) . . . . ?
C9A C10A C11A C12A -34(2) . . . . ?
C15A C11A C12A C16A 60(3) . . . . ?
C10A C11A C12A C16A 172(2) . . . . ?
C15A C11A C12A C17A -172(2) . . . . ?
C10A C11A C12A C17A -60(3) . . . . ?
C15A C11A C12A C13A -55.9(18) . . . . ?
C10A C11A C12A C13A 56.3(17) . . . . ?
O1 C9A C13A C18A -77(3) . . . . ?
C10A C9A C13A C18A 166(2) . . . . ?
O1 C9A C13A C14A 50(2) . . . . ?
C10A C9A C13A C14A -67(2) . . . . ?
O1 C9A C13A C12A 157.3(17) . . . . ?
C10A C9A C13A C12A 40(2) . . . . ?
C16A C12A C13A C18A 62(3) . . . . ?
C17A C12A C13A C18A -61(3) . . . . ?
C11A C12A C13A C18A 177(2) . . . . ?
C16A C12A C13A C9A -173(2) . . . . ?
C17A C12A C13A C9A 64(2) . . . . ?
C11A C12A C13A C9A -58.1(17) . . . . ?
C16A C12A C13A C14A -62(2) . . . . ?
C17A C12A C13A C14A 175(2) . . . . ?
C11A C12A C13A C14A 53.5(17) . . . . ?
C18A C13A C14A C15A -159(2) . . . . ?
C9A C13A C14A C15A 72(3) . . . . ?
C12A C13A C14A C15A -33(3) . . . . ?
C10A C11A C15A C14A -69(3) . . . . ?
C12A C11A C15A C14A 38(3) . . . . ?
C13A C14A C15A C11A -3(3) . . . . ?
P2 N3 C20 C19 118.1(13) . . . . ?
P2 N3 C20 C21 -124.1(12) . . . . ?
N3 C20 C21 C22 177.7(13) . . . . ?
C19 C20 C21 C22 -66.1(18) . . . . ?
C20 C21 C22 C23 -81(3) . . . . ?
C21 C22 C23 C24 -162(3) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T 180.0(4) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T 180.0(4) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8R
_database_code_depnum_ccdc_archive 'CCDC 2105716'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 4.0 (Andrew D. Bond, February 2021)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Andrew Peel'
_cambridge_user_crsid            ajp208
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AJP554A
_cambridge_data_id               DW_K3_0090
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_8R                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H50 N3 O P2 +, I -'
_chemical_formula_sum            'C28 H50 I N3 O P2'
_chemical_formula_weight         633.55
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.98080(10)
_cell_length_b                   28.8020(3)
_cell_length_c                   11.8786(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.4314(4)
_cell_angle_gamma                90
_cell_volume                     3220.20(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    57388
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35917
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.552
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             13964
_reflns_number_gt                9679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_max     0.915
_reflns_Friedel_fraction_full    0.953

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

#==============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#==============================================================================
 Resolution  #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#------------------------------------------------------------------------------
 Inf - 3.11     111    125     88.8     7.19     837.1   59.15  0.0564  0.0174
3.11 - 2.11     261    261    100.0     8.30     404.7   59.93  0.0430  0.0144
2.11 - 1.67     373    373    100.0     8.20     300.0   53.04  0.0453  0.0151
1.67 - 1.46     375    375    100.0     8.24     173.5   44.38  0.0449  0.0173
1.46 - 1.33     364    364    100.0     7.54     139.8   38.22  0.0488  0.0197
1.33 - 1.23     385    389     99.0     6.12     101.7   30.49  0.0578  0.0258
1.23 - 1.16     348    351     99.1     6.09      84.7   27.23  0.0633  0.0287
1.16 - 1.10     378    381     99.2     5.61      70.7   22.56  0.0727  0.0336
1.10 - 1.05     377    383     98.4     4.79      55.6   18.25  0.0890  0.0425
1.05 - 1.01     368    371     99.2     4.16      42.5   13.62  0.0945  0.0564
1.01 - 0.97     420    432     97.2     3.96      31.4   11.24  0.1118  0.0735
0.97 - 0.94     371    373     99.5     4.04      27.8    9.48  0.1301  0.0891
0.94 - 0.91     396    407     97.3     3.85      23.7    8.35  0.1397  0.1017
0.91 - 0.89     318    326     97.5     3.72      20.2    6.88  0.1614  0.1264
0.89 - 0.87     343    348     98.6     3.68      19.5    6.13  0.1694  0.1383
0.87 - 0.85     336    340     98.8     3.67      15.3    4.81  0.2134  0.1770
0.85 - 0.83     437    442     98.9     3.40      15.3    4.41  0.2061  0.2009
0.83 - 0.81     462    465     99.4     3.34      11.7    3.41  0.2460  0.2679
0.81 - 0.80     230    231     99.6     3.26      10.4    2.98  0.2724  0.3065
0.80 - 0.78     480    527     91.1     2.33       9.3    2.30  0.3112  0.4272
0.78 - 0.77     220    304     72.4     1.49       7.1    1.72  0.3105  0.6297
#------------------------------------------------------------------------------
0.87 - 0.77    2165   2309     93.8     2.92      11.9    3.37  0.2415  0.2854
 Inf - 0.77    7353   7568     97.2     4.76      85.7   18.67  0.0583  0.0371
#==============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The structure is refined in space group P2(1) with Z' = 2. The two molecules
in the asymmetric unit are related by an approximate inversion centre, so the
structure approximates P2(1)/n with Z' = 1. However, P2(1)/n is not consistent
with the known enantiopure bornyl groups.

This refinement in P2(1) gives one molecule having an ordered bornyl group
and one molecule having a disordered group, where the disorder corresponds
to rotation of the bornyl group. SAME restraints are applied, relating the
geometry of the two disorder components. All C atoms are refined with
anisotropic ADPs, but with ISOR restraints applied to the disordered atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_abs_structure_Flack   -0.035(12)
_refine_ls_abs_structure_details 
;
Flack x determined using 3757 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         13964
_refine_ls_number_parameters     742
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.076

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 0.61241(7) 0.68078(2) 0.35612(5) 0.0666(2) Uani 1 1 d . . . . .
I2 I 0.89220(6) 0.32031(2) 0.14489(4) 0.05218(17) Uani 1 1 d . . . . .
P1A P 0.4442(2) 0.69498(6) 0.96091(18) 0.0327(5) Uani 1 1 d . . . . .
P2A P 0.3040(2) 0.68708(6) 0.74085(18) 0.0380(5) Uani 1 1 d . . . . .
N1A N 0.2825(6) 0.6788(2) 0.8789(5) 0.0357(14) Uani 1 1 d . . . . .
N2A N 0.4750(5) 0.70203(19) 0.8348(5) 0.0331(14) Uani 1 1 d . . . . .
N3A N 0.5429(6) 0.6578(2) 1.0503(6) 0.0410(16) Uani 1 1 d . . . . .
H3NA H 0.587675 0.666031 1.124709 0.049 Uiso 1 1 calc R U . . .
C1A C 0.1558(8) 0.6616(3) 0.9069(9) 0.044(2) Uani 1 1 d . . . . .
C2A C 0.1525(9) 0.6848(3) 1.0181(8) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.237010 0.675936 1.084853 0.088 Uiso 1 1 calc R U . . .
H2B H 0.067024 0.675136 1.035135 0.088 Uiso 1 1 calc R U . . .
H2C H 0.151202 0.718545 1.007448 0.088 Uiso 1 1 calc R U . . .
C3A C 0.0259(7) 0.6738(3) 0.8028(8) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.021317 0.707516 0.791246 0.094 Uiso 1 1 calc R U . . .
H3B H -0.059301 0.663175 0.818821 0.094 Uiso 1 1 calc R U . . .
H3C H 0.031080 0.658608 0.730511 0.094 Uiso 1 1 calc R U . . .
C4A C 0.1681(9) 0.6087(3) 0.9207(9) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.184402 0.595209 0.850593 0.083 Uiso 1 1 calc R U . . .
H4B H 0.079933 0.596150 0.927660 0.083 Uiso 1 1 calc R U . . .
H4C H 0.247809 0.600911 0.992556 0.083 Uiso 1 1 calc R U . . .
C5A C 0.5802(8) 0.7305(2) 0.7975(7) 0.0385(19) Uani 1 1 d . . . . .
C6A C 0.5120(9) 0.7779(3) 0.7535(8) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.579098 0.797168 0.730097 0.099 Uiso 1 1 calc R U . . .
H6B H 0.487743 0.793256 0.817789 0.099 Uiso 1 1 calc R U . . .
H6C H 0.425532 0.773340 0.684690 0.099 Uiso 1 1 calc R U . . .
C7A C 0.6117(9) 0.7046(3) 0.7000(8) 0.062(3) Uani 1 1 d . . . . .
H7A H 0.645475 0.673294 0.727857 0.093 Uiso 1 1 calc R U . . .
H7B H 0.685094 0.721107 0.677897 0.093 Uiso 1 1 calc R U . . .
H7C H 0.525093 0.702348 0.630261 0.093 Uiso 1 1 calc R U . . .
C8A C 0.7154(10) 0.7369(3) 0.9028(8) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.750868 0.706553 0.937104 0.090 Uiso 1 1 calc R U . . .
H8B H 0.695547 0.756199 0.963333 0.090 Uiso 1 1 calc R U . . .
H8C H 0.787157 0.752160 0.875869 0.090 Uiso 1 1 calc R U . . .
O1A O 0.3194(5) 0.63390(16) 0.7046(4) 0.0434(14) Uani 0.486(8) 1 d D . P A 1
C9A C 0.2592(14) 0.6233(4) 0.5763(10) 0.048(5) Uani 0.486(8) 1 d D U P A 1
H9AA H 0.289369 0.647512 0.529373 0.058 Uiso 0.486(8) 1 calc R U P A 1
C10A C 0.0968(13) 0.6159(5) 0.5232(15) 0.069(5) Uani 0.486(8) 1 d D U P A 1
H10E H 0.051343 0.618423 0.585372 0.083 Uiso 0.486(8) 1 calc R U P A 1
H10F H 0.052431 0.638559 0.458865 0.083 Uiso 0.486(8) 1 calc R U P A 1
C11A C 0.0869(13) 0.5663(4) 0.4740(13) 0.075(5) Uani 0.486(8) 1 d D U P A 1
H11C H -0.004490 0.558918 0.409384 0.089 Uiso 0.486(8) 1 calc R U P A 1
C12A C 0.2191(15) 0.5623(5) 0.4368(10) 0.053(8) Uani 0.486(8) 1 d D U P A 1
C13A C 0.3232(12) 0.5765(4) 0.5619(10) 0.059(5) Uani 0.486(8) 1 d D U P A 1
C14A C 0.2833(15) 0.5411(6) 0.6447(14) 0.062(5) Uani 0.486(8) 1 d D U P A 1
H14E H 0.336593 0.511681 0.650679 0.074 Uiso 0.486(8) 1 calc R U P A 1
H14F H 0.302560 0.554033 0.725807 0.074 Uiso 0.486(8) 1 calc R U P A 1
C15A C 0.1239(15) 0.5336(6) 0.5819(14) 0.084(6) Uani 0.486(8) 1 d D U P A 1
H15E H 0.069496 0.541824 0.635144 0.101 Uiso 0.486(8) 1 calc R U P A 1
H15F H 0.103605 0.500949 0.556080 0.101 Uiso 0.486(8) 1 calc R U P A 1
C16A C 0.246(2) 0.5135(5) 0.3976(17) 0.101(7) Uani 0.486(8) 1 d D U P A 1
H16G H 0.331716 0.513683 0.375242 0.151 Uiso 0.486(8) 1 calc R U P A 1
H16H H 0.257909 0.491705 0.463654 0.151 Uiso 0.486(8) 1 calc R U P A 1
H16I H 0.164354 0.503889 0.328956 0.151 Uiso 0.486(8) 1 calc R U P A 1
C17A C 0.223(2) 0.5966(6) 0.3379(14) 0.067(6) Uani 0.486(8) 1 d D U P A 1
H17G H 0.310393 0.591909 0.319174 0.101 Uiso 0.486(8) 1 calc R U P A 1
H17H H 0.140531 0.591107 0.266120 0.101 Uiso 0.486(8) 1 calc R U P A 1
H17I H 0.219937 0.628519 0.365535 0.101 Uiso 0.486(8) 1 calc R U P A 1
C18A C 0.4796(12) 0.5810(6) 0.5807(15) 0.068(5) Uani 0.486(8) 1 d D U P A 1
H18G H 0.518095 0.550511 0.570961 0.102 Uiso 0.486(8) 1 calc R U P A 1
H18H H 0.493373 0.602673 0.521970 0.102 Uiso 0.486(8) 1 calc R U P A 1
H18I H 0.528906 0.592646 0.661389 0.102 Uiso 0.486(8) 1 calc R U P A 1
O1' O 0.3194(5) 0.63390(16) 0.7046(4) 0.0434(14) Uani 0.514(8) 1 d D . P A 2
C9' C 0.3305(13) 0.6167(4) 0.5896(8) 0.030(4) Uani 0.514(8) 1 d D U P A 2
H9'A H 0.433058 0.614791 0.596695 0.036 Uiso 0.514(8) 1 calc R U P A 2
C10' C 0.2500(13) 0.6462(3) 0.4782(9) 0.051(3) Uani 0.514(8) 1 d D U P A 2
H10A H 0.197160 0.671903 0.499353 0.061 Uiso 0.514(8) 1 calc R U P A 2
H10B H 0.316195 0.659093 0.439993 0.061 Uiso 0.514(8) 1 calc R U P A 2
C11' C 0.1485(11) 0.6109(4) 0.3965(10) 0.053(4) Uani 0.514(8) 1 d D U P A 2
H11A H 0.112944 0.619661 0.310132 0.064 Uiso 0.514(8) 1 calc R U P A 2
C12' C 0.2352(14) 0.5660(5) 0.4243(10) 0.051(8) Uani 0.514(8) 1 d D U P A 2
C13' C 0.2646(12) 0.5686(3) 0.5619(9) 0.047(4) Uani 0.514(8) 1 d D U P A 2
C14' C 0.1100(11) 0.5726(5) 0.5638(11) 0.053(4) Uani 0.514(8) 1 d D U P A 2
H14A H 0.066767 0.541550 0.561459 0.063 Uiso 0.514(8) 1 calc R U P A 2
H14B H 0.107624 0.589254 0.636030 0.063 Uiso 0.514(8) 1 calc R U P A 2
C15' C 0.0322(13) 0.6005(5) 0.4499(13) 0.058(5) Uani 0.514(8) 1 d D U P A 2
H15A H -0.045032 0.581922 0.394056 0.070 Uiso 0.514(8) 1 calc R U P A 2
H15B H -0.008307 0.629528 0.469487 0.070 Uiso 0.514(8) 1 calc R U P A 2
C16' C 0.3667(12) 0.5677(5) 0.3857(12) 0.061(4) Uani 0.514(8) 1 d D U P A 2
H16A H 0.418191 0.538256 0.405451 0.091 Uiso 0.514(8) 1 calc R U P A 2
H16B H 0.337520 0.572974 0.299366 0.091 Uiso 0.514(8) 1 calc R U P A 2
H16C H 0.428688 0.593149 0.427510 0.091 Uiso 0.514(8) 1 calc R U P A 2
C17' C 0.1482(17) 0.5224(5) 0.3683(16) 0.063(5) Uani 0.514(8) 1 d D U P A 2
H17A H 0.063279 0.520613 0.392089 0.094 Uiso 0.514(8) 1 calc R U P A 2
H17B H 0.119772 0.524268 0.281120 0.094 Uiso 0.514(8) 1 calc R U P A 2
H17C H 0.206452 0.494568 0.396163 0.094 Uiso 0.514(8) 1 calc R U P A 2
C18' C 0.3515(18) 0.5298(5) 0.6375(14) 0.065(6) Uani 0.514(8) 1 d D U P A 2
H18A H 0.301365 0.500278 0.613744 0.098 Uiso 0.514(8) 1 calc R U P A 2
H18B H 0.444155 0.528191 0.625935 0.098 Uiso 0.514(8) 1 calc R U P A 2
H18C H 0.365340 0.535866 0.721820 0.098 Uiso 0.514(8) 1 calc R U P A 2
C19A C 0.5621(8) 0.6096(2) 1.0126(7) 0.0380(18) Uani 1 1 d . . . . .
H19A H 0.545453 0.609385 0.925617 0.046 Uiso 1 1 calc R U . . .
H19B H 0.490103 0.589150 1.027646 0.046 Uiso 1 1 calc R U . . .
C20A C 0.7083(7) 0.5903(2) 1.0771(7) 0.0467(17) Uani 1 1 d . . . . .
H20A H 0.722571 0.590334 1.164551 0.056 Uiso 1 1 calc R U . . .
C21A C 0.8260(9) 0.6189(3) 1.0579(10) 0.083(3) Uani 1 1 d . . . . .
H21A H 0.918152 0.605184 1.102976 0.125 Uiso 1 1 calc R U . . .
H21B H 0.821402 0.650701 1.085580 0.125 Uiso 1 1 calc R U . . .
H21C H 0.814672 0.619260 0.972746 0.125 Uiso 1 1 calc R U . . .
C22A C 0.7211(7) 0.5404(2) 1.0399(7) 0.0439(18) Uani 1 1 d . . . . .
C23A C 0.6673(8) 0.5255(3) 0.9239(8) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.617581 0.546812 0.863396 0.066 Uiso 1 1 calc R U . . .
C24A C 0.6843(9) 0.4795(3) 0.8929(9) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.647480 0.470046 0.811797 0.079 Uiso 1 1 calc R U . . .
C25A C 0.7533(9) 0.4483(3) 0.9786(11) 0.071(3) Uani 1 1 d . . . . .
H25A H 0.762544 0.416860 0.957946 0.085 Uiso 1 1 calc R U . . .
C26A C 0.8098(10) 0.4627(3) 1.0956(11) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.861415 0.441413 1.155313 0.084 Uiso 1 1 calc R U . . .
C27A C 0.7918(8) 0.5080(3) 1.1268(8) 0.061(2) Uani 1 1 d . . . . .
H27A H 0.828056 0.517200 1.208244 0.073 Uiso 1 1 calc R U . . .
C28A C 0.4513(8) 0.7459(3) 1.0471(6) 0.0387(19) Uani 1 1 d . . . . .
H28A H 0.418010 0.738740 1.114034 0.058 Uiso 1 1 calc R U . . .
H28B H 0.390294 0.769899 0.996923 0.058 Uiso 1 1 calc R U . . .
H28C H 0.549326 0.757282 1.077921 0.058 Uiso 1 1 calc R U . . .
P1B P 1.06338(19) 0.31122(6) 0.54177(17) 0.0335(5) Uani 1 1 d . . . . .
P2B P 1.19878(17) 0.31907(7) 0.76215(15) 0.0311(4) Uani 1 1 d . . . . .
N1B N 1.0295(5) 0.30414(18) 0.6662(5) 0.0351(15) Uani 1 1 d . . . . .
N2B N 1.2216(5) 0.32844(18) 0.6266(5) 0.0333(14) Uani 1 1 d . . . . .
N3B N 0.9665(6) 0.3485(2) 0.4492(6) 0.0385(15) Uani 1 1 d . . . . .
H3NB H 0.923487 0.339126 0.375483 0.046 Uiso 1 1 calc R U . . .
C1B C 0.9233(8) 0.2757(2) 0.6985(7) 0.0393(19) Uani 1 1 d . . . . .
C2B C 0.7847(8) 0.2739(3) 0.5933(8) 0.053(2) Uani 1 1 d . . . . .
H2D H 0.715597 0.254644 0.614172 0.079 Uiso 1 1 calc R U . . .
H2E H 0.802652 0.260647 0.523700 0.079 Uiso 1 1 calc R U . . .
H2F H 0.746849 0.305458 0.574359 0.079 Uiso 1 1 calc R U . . .
C3B C 0.9801(8) 0.2267(3) 0.7344(8) 0.055(2) Uani 1 1 d . . . . .
H3D H 1.067555 0.228363 0.803501 0.082 Uiso 1 1 calc R U . . .
H3E H 1.000445 0.211901 0.667568 0.082 Uiso 1 1 calc R U . . .
H3F H 0.908935 0.208421 0.755221 0.082 Uiso 1 1 calc R U . . .
C4B C 0.8949(8) 0.2998(3) 0.8054(7) 0.053(2) Uani 1 1 d . . . . .
H4D H 0.982254 0.299904 0.874636 0.079 Uiso 1 1 calc R U . . .
H4E H 0.820425 0.282948 0.825205 0.079 Uiso 1 1 calc R U . . .
H4F H 0.863974 0.331863 0.783594 0.079 Uiso 1 1 calc R U . . .
C5B C 1.3459(8) 0.3463(3) 0.5966(8) 0.0399(19) Uani 1 1 d . . . . .
C6B C 1.3304(10) 0.3979(3) 0.5720(10) 0.069(3) Uani 1 1 d . . . . .
H6D H 1.320814 0.414014 0.641657 0.103 Uiso 1 1 calc R U . . .
H6E H 1.245784 0.403713 0.502395 0.103 Uiso 1 1 calc R U . . .
H6F H 1.414675 0.409537 0.556084 0.103 Uiso 1 1 calc R U . . .
C7B C 1.3565(8) 0.3209(4) 0.4879(7) 0.061(2) Uani 1 1 d . . . . .
H7D H 1.368313 0.287555 0.505061 0.091 Uiso 1 1 calc R U . . .
H7E H 1.438445 0.332572 0.468560 0.091 Uiso 1 1 calc R U . . .
H7F H 1.269594 0.326077 0.419959 0.091 Uiso 1 1 calc R U . . .
C8B C 1.4801(8) 0.3353(4) 0.7028(8) 0.071(3) Uani 1 1 d . . . . .
H8D H 1.484864 0.301888 0.718607 0.106 Uiso 1 1 calc R U . . .
H8E H 1.476757 0.352124 0.773545 0.106 Uiso 1 1 calc R U . . .
H8F H 1.564289 0.345025 0.683803 0.106 Uiso 1 1 calc R U . . .
O1B O 1.1816(4) 0.37178(15) 0.8012(4) 0.0340(12) Uani 1 1 d D . . . .
C9B C 1.1960(6) 0.3817(2) 0.9263(5) 0.0332(16) Uani 1 1 d D . . . .
H9B H 1.205437 0.352141 0.972291 0.040 Uiso 1 1 calc R U . . .
C10B C 1.0660(6) 0.4098(2) 0.9326(6) 0.0421(16) Uani 1 1 d D . . . .
H10C H 0.997119 0.415587 0.851982 0.051 Uiso 1 1 calc R U . . .
H10D H 1.017312 0.393509 0.981505 0.051 Uiso 1 1 calc R U . . .
C11B C 1.1355(7) 0.4552(2) 0.9925(6) 0.0579(19) Uani 1 1 d D . . . .
H11B H 1.075950 0.473750 1.029148 0.069 Uiso 1 1 calc R U . . .
C12B C 1.2752(8) 0.4370(2) 1.0821(6) 0.048(2) Uani 1 1 d D . . . .
C13B C 1.3230(6) 0.41330(19) 0.9851(5) 0.0383(14) Uani 1 1 d D . . . .
C14B C 1.3139(7) 0.4541(2) 0.8961(6) 0.0537(18) Uani 1 1 d D . . . .
H14C H 1.401392 0.473139 0.921767 0.064 Uiso 1 1 calc R U . . .
H14D H 1.298012 0.442361 0.814342 0.064 Uiso 1 1 calc R U . . .
C15B C 1.1853(9) 0.4819(2) 0.9024(8) 0.071(3) Uani 1 1 d D . . . .
H15C H 1.213072 0.513997 0.930094 0.085 Uiso 1 1 calc R U . . .
H15D H 1.109679 0.483027 0.823387 0.085 Uiso 1 1 calc R U . . .
C16B C 1.2556(10) 0.4046(3) 1.1777(7) 0.066(2) Uani 1 1 d D . . . .
H16D H 1.347551 0.391140 1.224324 0.099 Uiso 1 1 calc R U . . .
H16E H 1.189383 0.379676 1.139236 0.099 Uiso 1 1 calc R U . . .
H16F H 1.217437 0.422248 1.230752 0.099 Uiso 1 1 calc R U . . .
C17B C 1.3775(9) 0.4761(3) 1.1487(8) 0.080(3) Uani 1 1 d D . . . .
H17D H 1.469416 0.462644 1.195139 0.120 Uiso 1 1 calc R U . . .
H17E H 1.336961 0.492301 1.202433 0.120 Uiso 1 1 calc R U . . .
H17F H 1.390824 0.498218 1.090512 0.120 Uiso 1 1 calc R U . . .
C18B C 1.4650(6) 0.3880(3) 1.0269(7) 0.053(2) Uani 1 1 d D . . . .
H18D H 1.540718 0.409918 1.067476 0.080 Uiso 1 1 calc R U . . .
H18E H 1.483960 0.374580 0.957875 0.080 Uiso 1 1 calc R U . . .
H18F H 1.461704 0.363134 1.082304 0.080 Uiso 1 1 calc R U . . .
C19B C 0.9442(8) 0.3965(2) 0.4773(8) 0.048(2) Uani 1 1 d . . . . .
H19C H 0.957784 0.416973 0.415098 0.057 Uiso 1 1 calc R U . . .
H19D H 1.016650 0.404928 0.554435 0.057 Uiso 1 1 calc R U . . .
C20B C 0.7958(7) 0.4052(2) 0.4855(6) 0.0439(16) Uani 1 1 d . . . . .
H20B H 0.789600 0.387330 0.555820 0.053 Uiso 1 1 calc R U . . .
C21B C 0.6812(8) 0.3870(3) 0.3765(8) 0.068(3) Uani 1 1 d . . . . .
H21D H 0.587830 0.395131 0.381038 0.102 Uiso 1 1 calc R U . . .
H21E H 0.689187 0.353110 0.373054 0.102 Uiso 1 1 calc R U . . .
H21F H 0.692184 0.400783 0.304730 0.102 Uiso 1 1 calc R U . . .
C22B C 0.7821(7) 0.4566(2) 0.5109(7) 0.0446(18) Uani 1 1 d . . . . .
C23B C 0.8121(9) 0.4723(3) 0.6260(8) 0.068(2) Uani 1 1 d . . . . .
H23B H 0.837981 0.450610 0.690029 0.081 Uiso 1 1 calc R U . . .
C24B C 0.8052(12) 0.5191(3) 0.6503(10) 0.087(3) Uani 1 1 d . . . . .
H24B H 0.828144 0.529455 0.730467 0.104 Uiso 1 1 calc R U . . .
C25B C 0.7645(11) 0.5510(3) 0.5568(11) 0.075(3) Uani 1 1 d . . . . .
H25B H 0.761035 0.583203 0.572561 0.090 Uiso 1 1 calc R U . . .
C26B C 0.7299(9) 0.5355(3) 0.4433(10) 0.064(3) Uani 1 1 d . . . . .
H26B H 0.699140 0.556913 0.379083 0.076 Uiso 1 1 calc R U . . .
C27B C 0.7388(8) 0.4886(3) 0.4194(8) 0.052(2) Uani 1 1 d . . . . .
H27B H 0.714872 0.478479 0.339036 0.062 Uiso 1 1 calc R U . . .
C28B C 1.0594(8) 0.2602(3) 0.4562(7) 0.043(2) Uani 1 1 d . . . . .
H28D H 1.072385 0.268620 0.380625 0.065 Uiso 1 1 calc R U . . .
H28E H 0.967626 0.244563 0.439984 0.065 Uiso 1 1 calc R U . . .
H28F H 1.135941 0.239222 0.501022 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.597(6) . ?
P1A N2A 1.638(6) . ?
P1A N1A 1.651(6) . ?
P1A C28A 1.778(7) . ?
P2A O1A 1.612(5) . ?
P2A O1' 1.612(5) . ?
P2A N1A 1.739(6) . ?
P2A N2A 1.753(5) . ?
N1A C1A 1.495(10) . ?
N2A C5A 1.510(9) . ?
N3A C19A 1.490(9) . ?
N3A H3NA 0.8800 . ?
C1A C2A 1.491(11) . ?
C1A C3A 1.506(12) . ?
C1A C4A 1.533(11) . ?
C2A H2A 0.9800 . ?
C2A H2B 0.9800 . ?
C2A H2C 0.9800 . ?
C3A H3A 0.9800 . ?
C3A H3B 0.9800 . ?
C3A H3C 0.9800 . ?
C4A H4A 0.9800 . ?
C4A H4B 0.9800 . ?
C4A H4C 0.9800 . ?
C5A C7A 1.497(11) . ?
C5A C8A 1.515(12) . ?
C5A C6A 1.537(11) . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
O1A C9A 1.472(10) . ?
C9A C13A 1.527(11) . ?
C9A C10A 1.545(13) . ?
C9A H9AA 1.0000 . ?
C10A C11A 1.535(12) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A C12A 1.529(14) . ?
C11A C15A 1.532(13) . ?
C11A H11C 1.0000 . ?
C12A C16A 1.532(13) . ?
C12A C17A 1.544(13) . ?
C12A C13A 1.557(11) . ?
C13A C18A 1.506(12) . ?
C13A C14A 1.558(12) . ?
C14A C15A 1.531(13) . ?
C14A H14E 0.9900 . ?
C14A H14F 0.9900 . ?
C15A H15E 0.9900 . ?
C15A H15F 0.9900 . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
O1' C9' 1.492(9) . ?
C9' C13' 1.520(11) . ?
C9' C10' 1.553(12) . ?
C9' H9'A 1.0000 . ?
C10' C11' 1.531(11) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C11' C15' 1.525(13) . ?
C11' C12' 1.531(13) . ?
C11' H11A 1.0000 . ?
C12' C16' 1.529(13) . ?
C12' C17' 1.546(12) . ?
C12' C13' 1.563(11) . ?
C13' C18' 1.514(12) . ?
C13' C14' 1.555(12) . ?
C14' C15' 1.543(13) . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17' H17A 0.9800 . ?
C17' H17B 0.9800 . ?
C17' H17C 0.9800 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C19A C20A 1.511(10) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.513(10) . ?
C20A C22A 1.521(9) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.371(10) . ?
C22A C27A 1.396(10) . ?
C23A C24A 1.401(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.360(13) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.379(14) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.385(13) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
P1B N3B 1.609(6) . ?
P1B N1B 1.635(6) . ?
P1B N2B 1.642(5) . ?
P1B C28B 1.780(7) . ?
P2B O1B 1.613(5) . ?
P2B N2B 1.721(6) . ?
P2B N1B 1.748(5) . ?
N1B C1B 1.488(9) . ?
N2B C5B 1.491(9) . ?
N3B C19B 1.456(9) . ?
N3B H3NB 0.8800 . ?
C1B C2B 1.526(11) . ?
C1B C3B 1.527(10) . ?
C1B C4B 1.554(10) . ?
C2B H2D 0.9800 . ?
C2B H2E 0.9800 . ?
C2B H2F 0.9800 . ?
C3B H3D 0.9800 . ?
C3B H3E 0.9800 . ?
C3B H3F 0.9800 . ?
C4B H4D 0.9800 . ?
C4B H4E 0.9800 . ?
C4B H4F 0.9800 . ?
C5B C6B 1.513(11) . ?
C5B C7B 1.519(11) . ?
C5B C8B 1.536(11) . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
O1B C9B 1.473(6) . ?
C9B C13B 1.527(7) . ?
C9B C10B 1.551(8) . ?
C9B H9B 1.0000 . ?
C10B C11B 1.539(8) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C15B 1.530(10) . ?
C11B C12B 1.538(10) . ?
C11B H11B 1.0000 . ?
C12B C16B 1.532(10) . ?
C12B C13B 1.545(8) . ?
C12B C17B 1.549(9) . ?
C13B C18B 1.523(8) . ?
C13B C14B 1.562(8) . ?
C14B C15B 1.535(9) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.536(10) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.508(10) . ?
C20B C22B 1.526(9) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.375(11) . ?
C22B C27B 1.382(10) . ?
C23B C24B 1.387(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.394(14) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.351(14) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.387(12) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

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 115.4(3) . . ?
N3A P1A N1A 117.9(3) . . ?
N2A P1A N1A 86.5(3) . . ?
N3A P1A C28A 105.9(3) . . ?
N2A P1A C28A 116.2(3) . . ?
N1A P1A C28A 114.6(3) . . ?
O1A P2A N1A 100.0(3) . . ?
O1' P2A N1A 100.0(3) . . ?
O1A P2A N2A 104.1(3) . . ?
O1' P2A N2A 104.1(3) . . ?
N1A P2A N2A 80.4(3) . . ?
C1A N1A P1A 134.0(6) . . ?
C1A N1A P2A 129.4(5) . . ?
P1A N1A P2A 96.6(3) . . ?
C5A N2A P1A 134.1(5) . . ?
C5A N2A P2A 124.8(5) . . ?
P1A N2A P2A 96.5(3) . . ?
C19A N3A P1A 122.5(5) . . ?
C19A N3A H3NA 118.8 . . ?
P1A N3A H3NA 118.8 . . ?
C2A C1A N1A 108.6(7) . . ?
C2A C1A C3A 110.9(7) . . ?
N1A C1A C3A 107.5(7) . . ?
C2A C1A C4A 112.1(8) . . ?
N1A C1A C4A 108.0(6) . . ?
C3A C1A C4A 109.6(7) . . ?
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 . . ?
C7A C5A N2A 107.6(6) . . ?
C7A C5A C8A 109.9(7) . . ?
N2A C5A C8A 109.9(7) . . ?
C7A C5A C6A 111.2(7) . . ?
N2A C5A C6A 108.0(6) . . ?
C8A C5A C6A 110.1(6) . . ?
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 . . ?
C9A O1A P2A 115.5(6) . . ?
O1A C9A C13A 104.9(8) . . ?
O1A C9A C10A 117.6(11) . . ?
C13A C9A C10A 104.7(8) . . ?
O1A C9A H9AA 109.7 . . ?
C13A C9A H9AA 109.7 . . ?
C10A C9A H9AA 109.7 . . ?
C11A C10A C9A 102.1(8) . . ?
C11A C10A H10E 111.3 . . ?
C9A C10A H10E 111.3 . . ?
C11A C10A H10F 111.3 . . ?
C9A C10A H10F 111.3 . . ?
H10E C10A H10F 109.2 . . ?
C12A C11A C15A 101.8(10) . . ?
C12A C11A C10A 103.1(9) . . ?
C15A C11A C10A 106.6(11) . . ?
C12A C11A H11C 114.6 . . ?
C15A C11A H11C 114.6 . . ?
C10A C11A H11C 114.6 . . ?
C11A C12A C16A 114.1(13) . . ?
C11A C12A C17A 114.5(11) . . ?
C16A C12A C17A 107.8(10) . . ?
C11A C12A C13A 94.1(8) . . ?
C16A C12A C13A 113.7(11) . . ?
C17A C12A C13A 112.4(11) . . ?
C18A C13A C9A 111.1(11) . . ?
C18A C13A C12A 119.6(10) . . ?
C9A C13A C12A 99.6(8) . . ?
C18A C13A C14A 115.6(10) . . ?
C9A C13A C14A 107.6(10) . . ?
C12A C13A C14A 101.7(9) . . ?
C15A C14A C13A 103.1(9) . . ?
C15A C14A H14E 111.2 . . ?
C13A C14A H14E 111.2 . . ?
C15A C14A H14F 111.2 . . ?
C13A C14A H14F 111.2 . . ?
H14E C14A H14F 109.1 . . ?
C14A C15A C11A 104.2(9) . . ?
C14A C15A H15E 110.9 . . ?
C11A C15A H15E 110.9 . . ?
C14A C15A H15F 110.9 . . ?
C11A C15A H15F 110.9 . . ?
H15E C15A H15F 108.9 . . ?
C12A C16A H16G 109.5 . . ?
C12A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C12A C16A H16I 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
C12A C17A H17G 109.5 . . ?
C12A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
C12A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C13A C18A H18G 109.5 . . ?
C13A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C13A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C9' O1' P2A 127.1(5) . . ?
O1' C9' C13' 110.0(8) . . ?
O1' C9' C10' 115.1(9) . . ?
C13' C9' C10' 104.4(8) . . ?
O1' C9' H9'A 109.0 . . ?
C13' C9' H9'A 109.0 . . ?
C10' C9' H9'A 109.0 . . ?
C11' C10' C9' 102.9(7) . . ?
C11' C10' H10A 111.2 . . ?
C9' C10' H10A 111.2 . . ?
C11' C10' H10B 111.2 . . ?
C9' C10' H10B 111.2 . . ?
H10A C10' H10B 109.1 . . ?
C15' C11' C12' 101.4(9) . . ?
C15' C11' C10' 107.6(10) . . ?
C12' C11' C10' 102.5(8) . . ?
C15' C11' H11A 114.6 . . ?
C12' C11' H11A 114.6 . . ?
C10' C11' H11A 114.6 . . ?
C16' C12' C11' 112.8(11) . . ?
C16' C12' C17' 108.3(9) . . ?
C11' C12' C17' 113.5(10) . . ?
C16' C12' C13' 115.5(10) . . ?
C11' C12' C13' 94.6(7) . . ?
C17' C12' C13' 111.9(11) . . ?
C18' C13' C9' 115.0(10) . . ?
C18' C13' C14' 114.9(10) . . ?
C9' C13' C14' 106.9(9) . . ?
C18' C13' C12' 117.1(10) . . ?
C9' C13' C12' 100.9(8) . . ?
C14' C13' C12' 100.2(8) . . ?
C15' C14' C13' 103.8(8) . . ?
C15' C14' H14A 111.0 . . ?
C13' C14' H14A 111.0 . . ?
C15' C14' H14B 111.0 . . ?
C13' C14' H14B 111.0 . . ?
H14A C14' H14B 109.0 . . ?
C11' C15' C14' 103.7(9) . . ?
C11' C15' H15A 111.0 . . ?
C14' C15' H15A 111.0 . . ?
C11' C15' H15B 111.0 . . ?
C14' C15' H15B 111.0 . . ?
H15A C15' H15B 109.0 . . ?
C12' C16' H16A 109.5 . . ?
C12' C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C12' C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C12' C17' H17A 109.5 . . ?
C12' C17' H17B 109.5 . . ?
H17A C17' H17B 109.5 . . ?
C12' C17' H17C 109.5 . . ?
H17A C17' H17C 109.5 . . ?
H17B C17' H17C 109.5 . . ?
C13' C18' H18A 109.5 . . ?
C13' C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C13' C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
N3A C19A C20A 112.9(6) . . ?
N3A C19A H19A 109.0 . . ?
C20A C19A H19A 109.0 . . ?
N3A C19A H19B 109.0 . . ?
C20A C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
C19A C20A C21A 113.0(6) . . ?
C19A C20A C22A 111.1(6) . . ?
C21A C20A C22A 109.0(6) . . ?
C19A C20A H20A 107.8 . . ?
C21A C20A H20A 107.8 . . ?
C22A C20A H20A 107.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C27A 117.8(7) . . ?
C23A C22A C20A 123.0(7) . . ?
C27A C22A C20A 119.1(7) . . ?
C22A C23A C24A 121.3(8) . . ?
C22A C23A H23A 119.4 . . ?
C24A C23A H23A 119.4 . . ?
C25A C24A C23A 120.3(9) . . ?
C25A C24A H24A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C24A C25A C26A 119.3(8) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C25A C26A C27A 120.6(9) . . ?
C25A C26A H26A 119.7 . . ?
C27A C26A H26A 119.7 . . ?
C26A C27A C22A 120.7(9) . . ?
C26A C27A H27A 119.7 . . ?
C22A C27A H27A 119.7 . . ?
P1A C28A H28A 109.5 . . ?
P1A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
P1A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N3B P1B N1B 116.3(3) . . ?
N3B P1B N2B 117.0(3) . . ?
N1B P1B N2B 85.9(3) . . ?
N3B P1B C28B 105.5(3) . . ?
N1B P1B C28B 116.2(3) . . ?
N2B P1B C28B 115.7(3) . . ?
O1B P2B N2B 100.4(3) . . ?
O1B P2B N1B 104.3(2) . . ?
N2B P2B N1B 80.2(3) . . ?
C1B N1B P1B 132.9(5) . . ?
C1B N1B P2B 125.8(5) . . ?
P1B N1B P2B 96.5(3) . . ?
C5B N2B P1B 131.6(5) . . ?
C5B N2B P2B 131.1(5) . . ?
P1B N2B P2B 97.3(3) . . ?
C19B N3B P1B 125.4(5) . . ?
C19B N3B H3NB 117.3 . . ?
P1B N3B H3NB 117.3 . . ?
N1B C1B C2B 109.6(6) . . ?
N1B C1B C3B 110.5(6) . . ?
C2B C1B C3B 110.5(6) . . ?
N1B C1B C4B 107.6(6) . . ?
C2B C1B C4B 108.7(7) . . ?
C3B C1B C4B 109.7(6) . . ?
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 C6B 110.3(6) . . ?
N2B C5B C7B 109.6(6) . . ?
C6B C5B C7B 110.0(8) . . ?
N2B C5B C8B 107.5(7) . . ?
C6B C5B C8B 111.4(8) . . ?
C7B C5B C8B 108.0(7) . . ?
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 . . ?
C9B O1B P2B 119.3(4) . . ?
O1B C9B C13B 111.4(5) . . ?
O1B C9B C10B 110.3(5) . . ?
C13B C9B C10B 104.4(5) . . ?
O1B C9B H9B 110.2 . . ?
C13B C9B H9B 110.2 . . ?
C10B C9B H9B 110.2 . . ?
C11B C10B C9B 102.1(5) . . ?
C11B C10B H10C 111.4 . . ?
C9B C10B H10C 111.4 . . ?
C11B C10B H10D 111.4 . . ?
C9B C10B H10D 111.4 . . ?
H10C C10B H10D 109.2 . . ?
C15B C11B C12B 103.0(6) . . ?
C15B C11B C10B 107.8(6) . . ?
C12B C11B C10B 101.3(5) . . ?
C15B C11B H11B 114.5 . . ?
C12B C11B H11B 114.5 . . ?
C10B C11B H11B 114.5 . . ?
C16B C12B C11B 114.2(6) . . ?
C16B C12B C13B 115.5(6) . . ?
C11B C12B C13B 93.9(5) . . ?
C16B C12B C17B 106.9(6) . . ?
C11B C12B C17B 113.4(6) . . ?
C13B C12B C17B 112.8(6) . . ?
C18B C13B C9B 113.9(5) . . ?
C18B C13B C12B 116.9(5) . . ?
C9B C13B C12B 100.9(5) . . ?
C18B C13B C14B 114.8(5) . . ?
C9B C13B C14B 106.6(5) . . ?
C12B C13B C14B 102.1(5) . . ?
C15B C14B C13B 102.8(5) . . ?
C15B C14B H14C 111.2 . . ?
C13B C14B H14C 111.2 . . ?
C15B C14B H14D 111.2 . . ?
C13B C14B H14D 111.2 . . ?
H14C C14B H14D 109.1 . . ?
C11B C15B C14B 104.1(5) . . ?
C11B C15B H15C 110.9 . . ?
C14B C15B H15C 110.9 . . ?
C11B C15B H15D 110.9 . . ?
C14B C15B H15D 110.9 . . ?
H15C C15B H15D 109.0 . . ?
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 . . ?
N3B C19B C20B 113.2(6) . . ?
N3B C19B H19C 108.9 . . ?
C20B C19B H19C 108.9 . . ?
N3B C19B H19D 108.9 . . ?
C20B C19B H19D 108.9 . . ?
H19C C19B H19D 107.8 . . ?
C21B C20B C22B 114.5(6) . . ?
C21B C20B C19B 111.2(6) . . ?
C22B C20B C19B 108.8(5) . . ?
C21B C20B H20B 107.3 . . ?
C22B C20B H20B 107.3 . . ?
C19B C20B H20B 107.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C27B 118.1(7) . . ?
C23B C22B C20B 120.8(7) . . ?
C27B C22B C20B 121.2(7) . . ?
C22B C23B C24B 121.2(8) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C23B C24B C25B 119.8(10) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C26B C25B C24B 119.2(9) . . ?
C26B C25B H25B 120.4 . . ?
C24B C25B H25B 120.4 . . ?
C25B C26B C27B 120.9(8) . . ?
C25B C26B H26B 119.6 . . ?
C27B C26B H26B 119.6 . . ?
C22B C27B C26B 120.9(8) . . ?
C22B C27B H27B 119.6 . . ?
C26B C27B H27B 119.6 . . ?
P1B C28B H28D 109.5 . . ?
P1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
P1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

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
N3A P1A N1A C1A 60.2(8) . . . . ?
N2A P1A N1A C1A 177.2(7) . . . . ?
C28A P1A N1A C1A -65.5(8) . . . . ?
N3A P1A N1A P2A -118.8(3) . . . . ?
N2A P1A N1A P2A -1.8(3) . . . . ?
C28A P1A N1A P2A 115.5(4) . . . . ?
O1A P2A N1A C1A -74.6(6) . . . . ?
O1' P2A N1A C1A -74.6(6) . . . . ?
N2A P2A N1A C1A -177.4(7) . . . . ?
O1A P2A N1A P1A 104.5(3) . . . . ?
O1' P2A N1A P1A 104.5(3) . . . . ?
N2A P2A N1A P1A 1.7(3) . . . . ?
N3A P1A N2A C5A -83.4(7) . . . . ?
N1A P1A N2A C5A 157.3(7) . . . . ?
C28A P1A N2A C5A 41.5(7) . . . . ?
N3A P1A N2A P2A 121.1(3) . . . . ?
N1A P1A N2A P2A 1.8(3) . . . . ?
C28A P1A N2A P2A -114.0(4) . . . . ?
O1A P2A N2A C5A 101.6(5) . . . . ?
O1' P2A N2A C5A 101.6(5) . . . . ?
N1A P2A N2A C5A -160.4(6) . . . . ?
O1A P2A N2A P1A -99.7(3) . . . . ?
O1' P2A N2A P1A -99.7(3) . . . . ?
N1A P2A N2A P1A -1.7(3) . . . . ?
N2A P1A N3A C19A -51.7(6) . . . . ?
N1A P1A N3A C19A 48.4(7) . . . . ?
C28A P1A N3A C19A 178.3(6) . . . . ?
P1A N1A C1A C2A 33.8(10) . . . . ?
P2A N1A C1A C2A -147.4(6) . . . . ?
P1A N1A C1A C3A 153.9(7) . . . . ?
P2A N1A C1A C3A -27.4(9) . . . . ?
P1A N1A C1A C4A -87.9(9) . . . . ?
P2A N1A C1A C4A 90.8(8) . . . . ?
P1A N2A C5A C7A 149.0(6) . . . . ?
P2A N2A C5A C7A -61.1(8) . . . . ?
P1A N2A C5A C8A 29.3(9) . . . . ?
P2A N2A C5A C8A 179.2(5) . . . . ?
P1A N2A C5A C6A -90.8(8) . . . . ?
P2A N2A C5A C6A 59.1(8) . . . . ?
N1A P2A O1A C9A 145.9(7) . . . . ?
N2A P2A O1A C9A -131.6(7) . . . . ?
P2A O1A C9A C13A 164.2(7) . . . . ?
P2A O1A C9A C10A -80.0(11) . . . . ?
O1A C9A C10A C11A -120.7(11) . . . . ?
C13A C9A C10A C11A -4.7(14) . . . . ?
C9A C10A C11A C12A -32.0(13) . . . . ?
C9A C10A C11A C15A 74.8(13) . . . . ?
C15A C11A C12A C16A 62.6(14) . . . . ?
C10A C11A C12A C16A 173.0(12) . . . . ?
C15A C11A C12A C17A -172.6(12) . . . . ?
C10A C11A C12A C17A -62.2(14) . . . . ?
C15A C11A C12A C13A -55.7(10) . . . . ?
C10A C11A C12A C13A 54.8(11) . . . . ?
O1A C9A C13A C18A -69.9(13) . . . . ?
C10A C9A C13A C18A 165.7(12) . . . . ?
O1A C9A C13A C12A 163.2(10) . . . . ?
C10A C9A C13A C12A 38.7(13) . . . . ?
O1A C9A C13A C14A 57.6(11) . . . . ?
C10A C9A C13A C14A -66.9(12) . . . . ?
C11A C12A C13A C18A -177.4(12) . . . . ?
C16A C12A C13A C18A 64.0(17) . . . . ?
C17A C12A C13A C18A -58.8(15) . . . . ?
C11A C12A C13A C9A -56.4(10) . . . . ?
C16A C12A C13A C9A -175.0(13) . . . . ?
C17A C12A C13A C9A 62.2(13) . . . . ?
C11A C12A C13A C14A 53.9(10) . . . . ?
C16A C12A C13A C14A -64.7(15) . . . . ?
C17A C12A C13A C14A 172.5(12) . . . . ?
C18A C13A C14A C15A -163.8(13) . . . . ?
C9A C13A C14A C15A 71.4(14) . . . . ?
C12A C13A C14A C15A -32.7(14) . . . . ?
C13A C14A C15A C11A -2.3(16) . . . . ?
C12A C11A C15A C14A 37.3(15) . . . . ?
C10A C11A C15A C14A -70.4(15) . . . . ?
N1A P2A O1' C9' 175.2(7) . . . . ?
N2A P2A O1' C9' -102.3(7) . . . . ?
P2A O1' C9' C13' -149.1(7) . . . . ?
P2A O1' C9' C10' -31.5(11) . . . . ?
O1' C9' C10' C11' -122.2(9) . . . . ?
C13' C9' C10' C11' -1.5(11) . . . . ?
C9' C10' C11' C15' 72.5(11) . . . . ?
C9' C10' C11' C12' -33.9(11) . . . . ?
C15' C11' C12' C16' -176.9(10) . . . . ?
C10' C11' C12' C16' -65.8(11) . . . . ?
C15' C11' C12' C17' 59.6(13) . . . . ?
C10' C11' C12' C17' 170.7(11) . . . . ?
C15' C11' C12' C13' -56.7(10) . . . . ?
C10' C11' C12' C13' 54.4(10) . . . . ?
O1' C9' C13' C18' -73.6(14) . . . . ?
C10' C9' C13' C18' 162.4(11) . . . . ?
O1' C9' C13' C14' 55.2(11) . . . . ?
C10' C9' C13' C14' -68.8(10) . . . . ?
O1' C9' C13' C12' 159.4(9) . . . . ?
C10' C9' C13' C12' 35.4(11) . . . . ?
C16' C12' C13' C18' -62.3(15) . . . . ?
C11' C12' C13' C18' 179.7(11) . . . . ?
C17' C12' C13' C18' 62.2(15) . . . . ?
C16' C12' C13' C9' 63.2(12) . . . . ?
C11' C12' C13' C9' -54.8(10) . . . . ?
C17' C12' C13' C9' -172.3(11) . . . . ?
C16' C12' C13' C14' 172.7(10) . . . . ?
C11' C12' C13' C14' 54.8(9) . . . . ?
C17' C12' C13' C14' -62.8(12) . . . . ?
C18' C13' C14' C15' -159.8(11) . . . . ?
C9' C13' C14' C15' 71.4(11) . . . . ?
C12' C13' C14' C15' -33.4(11) . . . . ?
C12' C11' C15' C14' 37.1(12) . . . . ?
C10' C11' C15' C14' -70.1(12) . . . . ?
C13' C14' C15' C11' -1.6(13) . . . . ?
P1A N3A C19A C20A 147.2(6) . . . . ?
N3A C19A C20A C21A -59.6(9) . . . . ?
N3A C19A C20A C22A 177.5(6) . . . . ?
C19A C20A C22A C23A 42.1(10) . . . . ?
C21A C20A C22A C23A -83.1(9) . . . . ?
C19A C20A C22A C27A -138.6(7) . . . . ?
C21A C20A C22A C27A 96.2(9) . . . . ?
C27A C22A C23A C24A -0.9(11) . . . . ?
C20A C22A C23A C24A 178.4(7) . . . . ?
C22A C23A C24A C25A 1.0(13) . . . . ?
C23A C24A C25A C26A -1.8(14) . . . . ?
C24A C25A C26A C27A 2.5(15) . . . . ?
C25A C26A C27A C22A -2.5(14) . . . . ?
C23A C22A C27A C26A 1.6(12) . . . . ?
C20A C22A C27A C26A -177.7(7) . . . . ?
N3B P1B N1B C1B 83.4(7) . . . . ?
N2B P1B N1B C1B -158.4(6) . . . . ?
C28B P1B N1B C1B -41.7(7) . . . . ?
N3B P1B N1B P2B -121.2(3) . . . . ?
N2B P1B N1B P2B -3.0(3) . . . . ?
C28B P1B N1B P2B 113.7(4) . . . . ?
O1B P2B N1B C1B -100.8(6) . . . . ?
N2B P2B N1B C1B 160.8(6) . . . . ?
O1B P2B N1B P1B 101.3(3) . . . . ?
N2B P2B N1B P1B 2.9(3) . . . . ?
N3B P1B N2B C5B -59.6(7) . . . . ?
N1B P1B N2B C5B -177.1(6) . . . . ?
C28B P1B N2B C5B 65.7(7) . . . . ?
N3B P1B N2B P2B 120.6(3) . . . . ?
N1B P1B N2B P2B 3.1(3) . . . . ?
C28B P1B N2B P2B -114.1(4) . . . . ?
O1B P2B N2B C5B 74.4(6) . . . . ?
N1B P2B N2B C5B 177.3(6) . . . . ?
O1B P2B N2B P1B -105.8(3) . . . . ?
N1B P2B N2B P1B -2.9(3) . . . . ?
N1B P1B N3B C19B 53.0(7) . . . . ?
N2B P1B N3B C19B -46.3(7) . . . . ?
C28B P1B N3B C19B -176.6(7) . . . . ?
P1B N1B C1B C2B -35.5(9) . . . . ?
P2B N1B C1B C2B 175.2(5) . . . . ?
P1B N1B C1B C3B 86.6(8) . . . . ?
P2B N1B C1B C3B -62.7(8) . . . . ?
P1B N1B C1B C4B -153.6(5) . . . . ?
P2B N1B C1B C4B 57.1(7) . . . . ?
P1B N2B C5B C6B 84.5(9) . . . . ?
P2B N2B C5B C6B -95.7(8) . . . . ?
P1B N2B C5B C7B -36.6(9) . . . . ?
P2B N2B C5B C7B 143.1(6) . . . . ?
P1B N2B C5B C8B -153.8(6) . . . . ?
P2B N2B C5B C8B 25.9(9) . . . . ?
N2B P2B O1B C9B -164.3(4) . . . . ?
N1B P2B O1B C9B 113.3(4) . . . . ?
P2B O1B C9B C13B 116.4(5) . . . . ?
P2B O1B C9B C10B -128.1(4) . . . . ?
O1B C9B C10B C11B -118.5(5) . . . . ?
C13B C9B C10B C11B 1.3(6) . . . . ?
C9B C10B C11B C15B 70.7(6) . . . . ?
C9B C10B C11B C12B -37.0(6) . . . . ?
C15B C11B C12B C16B -174.5(6) . . . . ?
C10B C11B C12B C16B -63.1(7) . . . . ?
C15B C11B C12B C13B -54.2(6) . . . . ?
C10B C11B C12B C13B 57.2(6) . . . . ?
C15B C11B C12B C17B 62.7(7) . . . . ?
C10B C11B C12B C17B 174.1(6) . . . . ?
O1B C9B C13B C18B -80.3(7) . . . . ?
C10B C9B C13B C18B 160.6(6) . . . . ?
O1B C9B C13B C12B 153.6(5) . . . . ?
C10B C9B C13B C12B 34.5(6) . . . . ?
O1B C9B C13B C14B 47.4(6) . . . . ?
C10B C9B C13B C14B -71.7(6) . . . . ?
C16B C12B C13B C18B -60.7(8) . . . . ?
C11B C12B C13B C18B -179.9(5) . . . . ?
C17B C12B C13B C18B 62.7(9) . . . . ?
C16B C12B C13B C9B 63.4(7) . . . . ?
C11B C12B C13B C9B -55.8(5) . . . . ?
C17B C12B C13B C9B -173.3(7) . . . . ?
C16B C12B C13B C14B 173.2(6) . . . . ?
C11B C12B C13B C14B 54.0(5) . . . . ?
C17B C12B C13B C14B -63.5(7) . . . . ?
C18B C13B C14B C15B -162.3(6) . . . . ?
C9B C13B C14B C15B 70.6(6) . . . . ?
C12B C13B C14B C15B -34.8(6) . . . . ?
C12B C11B C15B C14B 34.5(7) . . . . ?
C10B C11B C15B C14B -72.0(7) . . . . ?
C13B C14B C15B C11B 0.4(7) . . . . ?
P1B N3B C19B C20B -106.3(7) . . . . ?
N3B C19B C20B C21B -51.1(9) . . . . ?
N3B C19B C20B C22B -178.1(7) . . . . ?
C21B C20B C22B C23B 141.0(8) . . . . ?
C19B C20B C22B C23B -93.9(9) . . . . ?
C21B C20B C22B C27B -38.8(10) . . . . ?
C19B C20B C22B C27B 86.3(8) . . . . ?
C27B C22B C23B C24B -2.7(13) . . . . ?
C20B C22B C23B C24B 177.5(9) . . . . ?
C22B C23B C24B C25B 1.3(17) . . . . ?
C23B C24B C25B C26B 1.1(17) . . . . ?
C24B C25B C26B C27B -2.0(16) . . . . ?
C23B C22B C27B C26B 1.8(12) . . . . ?
C20B C22B C27B C26B -178.4(7) . . . . ?
C25B C26B C27B C22B 0.6(14) . . . . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12S
_database_code_depnum_ccdc_archive 'CCDC 2157894'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_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
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT234_12S                 
;
PROBLEM: Large Hirshfeld Difference C14A     --C15A     .       0.29 Ang.  
RESPONSE: the ellipsoids in the borneol group are generally quite large.
The implication is that the borneol group is less well resolved. It could
be that there is some unresolved disorder (although the maximum difference
density is less than 1 electron/cubic angstrom. There is a comment in
the CIF (_refine_special_details) concerning close similarity with the
structure containing (R)-2-aminobutane, which has the same unit cell, but
appears more conclusively to be C-centred. This similarity/uncertainty
may be consistent with variation/uncertainty at the borneol group.
;
_vrf_PLAT241_12S                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C15A Check 
RESPONSE: same comment as PLAT234 concerning the Hirshfeld difference.
;
_vrf_PLAT342_12S                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.024 Ang.  
RESPONSE: The C-C bonds in this structure comprise t-butyl groups, which
inevitably show some degree of rotational disorder, and the borneol group,
which appears also to be less well resolved (see PLAT234 response). The
resulting model is of relatively low precision.
;
_vrf_PLAT410_12S                 
;
PROBLEM: Short Intra H...H Contact  H10C     ..H15C     .       1.86 Ang.  
RESPONSE: This is an intramolecular contact within one borneol group. It is
another indication that the borneol groups are less well resolved.
;
_vrf_PLAT411_12S                 
;
PROBLEM: Short Inter H...H Contact  H11A     ..H15D     .       1.98 Ang.  
RESPONSE: This is an intermolecular contact between borneol groups. It is
another indication that the borneol groups are less well resolved.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H48 N3 O P2 +, I -'
_chemical_formula_sum            'C23 H48 I N3 O P2'
_chemical_formula_weight         571.48
_chemical_absolute_configuration ad
# S configuration at C20

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.2761(11)
_cell_length_b                   11.8123(10)
_cell_length_c                   18.2335(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.663(5)
_cell_angle_gamma                90
_cell_volume                     3047.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      57.39

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    9.370
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73492
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         67.396
_diffrn_reflns_theta_full        67.396
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10812
_reflns_number_gt                5902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.

The data at higher angle are relatively weak, with intensity falling
below 3sigma(I) around 0.95 angstrom. The data are retained to 0.84
angstrom, but the overall R(int) is relatively large.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B2_0354_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.54      87     88     98.9     9.51     87.21   19.96  0.0797  0.0398
 3.54 - 2.34     199    199    100.0    11.75     42.70   22.36  0.0705  0.0367
 2.34 - 1.84     293    293    100.0    11.74     23.37   19.81  0.0800  0.0349
 1.84 - 1.60     286    286    100.0    14.72     14.33   19.21  0.0970  0.0359
 1.60 - 1.44     295    295    100.0    18.62      8.64   19.48  0.1250  0.0346
 1.44 - 1.34     287    287    100.0    19.10      7.11   17.56  0.1419  0.0396
 1.34 - 1.26     288    288    100.0    18.09      4.59   14.19  0.2034  0.0498
 1.26 - 1.19     296    296    100.0    17.64      3.41   12.23  0.2332  0.0595
 1.19 - 1.14     279    279    100.0    16.60      3.11   10.95  0.2693  0.0679
 1.14 - 1.09     322    322    100.0    16.23      2.00    8.46  0.3433  0.0935
 1.09 - 1.06     236    236    100.0    15.47      1.31    5.90  0.4387  0.1426
 1.06 - 1.02     336    336    100.0    14.97      1.21    5.97  0.4465  0.1392
 1.02 - 0.99     291    291    100.0    13.86      1.04    5.14  0.4924  0.1610
 0.99 - 0.97     225    225    100.0    11.90      0.69    3.73  0.5756  0.2327
 0.97 - 0.94     356    356    100.0    10.39      0.51    2.94  0.6353  0.3077
 0.94 - 0.92     273    273    100.0    10.00      0.33    2.11  0.7373  0.4450
 0.92 - 0.90     279    279    100.0     8.49      0.36    2.28  0.6699  0.4133
 0.90 - 0.88     324    324    100.0     7.89      0.30    1.96  0.7167  0.4871
 0.88 - 0.86     350    350    100.0     7.15      0.22    1.58  0.7676  0.6120
 0.86 - 0.85     169    169    100.0     6.44      0.18    1.32  0.8280  0.7343
 0.85 - 0.84     256    293     87.4     3.78      0.14    1.01  0.7583  1.1036
#-------------------------------------------------------------------------------
 0.94 - 0.84    1651   1688     97.8     7.32      0.26    1.75  0.7297  0.5535
  Inf - 0.84    5727   5765     99.3    12.76      6.50    8.98  0.1365  0.0508
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
These crystals (DW_B2_0354) contain (S)-2-aminobutane. The comparable
structure (diastereomer) containing (R)-2-aminobutane is DW_B2_0353.

The unit-cell parameters of DW_B2_0354 are approximately identical to
DW_B2_0353, and the structures are very similar. However, DW_B2_0353
appears to be C-centred, while DW_B2_0354 appears to be primitive.

Lattice exceptions (for data integrated as primitive):
#===============================================================================
DW_B2_0353
#===============================================================================
Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
#-------------------------------------------------------------------------------
N (total) =           0  23971  24083  25684  23953  36869  31879  31887  47893
N (int>3sigma) =      0  10260  10262      2  10250  10262  13597  13639  20433
Mean intensity =    0.0    9.8    9.8    0.1    9.6    6.4    9.8    9.8    9.8
Mean int/sigma =    0.0    5.2    5.1    0.4    5.1    3.5    5.2    5.2    5.2
#===============================================================================
DW_B2_0354
#===============================================================================
Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
#-------------------------------------------------------------------------------
N (total) =           0  36842  36780  37926  36719  55774  48976  49042  73534
N (int>3sigma) =      0  11621  11723   4752  12061  14048  15472  15601  23322
Mean intensity =    0.0    6.2    6.2    0.9    6.2    4.4    6.3    6.2    6.1
Mean int/sigma =    0.0    2.7    2.7    1.3    2.8    2.2    2.7    2.7    2.7
#===============================================================================

This primitive structure has two independent molecules, with different
orientations of the borneol group wrt to the rest of the molecule.
Molecule A has conformation identical to that in DW_B2_0353. Molecule
B has a different conformation. The occurence of the two different
conformations appears to be ordered in this primitive structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+0.6807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.004(5)
_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_number_reflns         10812
_refine_ls_number_parameters     565
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.2067
_refine_ls_wR_factor_gt          0.1712
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.073

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 . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?


