# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cyg-20230302_auto
_database_code_depnum_ccdc_archive 'CCDC 2290776'
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 O5 P'
_chemical_formula_sum            'C19 H23 O5 P'
_chemical_formula_weight         362.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 P1'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.0660(2)
_cell_length_b                   9.2370(2)
_cell_length_c                   12.8726(2)
_cell_angle_alpha                92.325(2)
_cell_angle_beta                 96.687(2)
_cell_angle_gamma                115.494(2)
_cell_volume                     961.45(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22567
_cell_measurement_temperature    298.1(2)
_cell_measurement_theta_max      71.2420
_cell_measurement_theta_min      5.3220
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52356
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.242
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  34.00   1.00    1.00    --  -35.37  40.00 175.00   88
  2  ω   -104.00 -17.00   1.00    1.00    --  -35.37 -40.00  21.00   87
  3  ω     17.00 104.00   1.00    1.00    --   35.37  40.00 175.00   87
  4  ω     89.00 176.00   1.00    1.00    --  107.12  40.00 175.00   87
  5  ω     38.00 125.00   1.00    1.00    --  107.12 -40.00  21.00   87
  6  ω    -33.00  -7.00   1.00    1.00    --   20.00 126.00 127.60   26
  7  ω   -103.00 -19.00   1.00    1.00    --  -35.37 -57.00 120.00   84
  8  ω      6.00  73.00   1.00    1.00    --   35.37 -99.00   0.00   67
  9  ω      1.00  29.00   1.00    1.00    --   35.37  90.00  38.60   28
 10  ω      6.00  73.00   1.00    1.00    --   35.37 -99.00 -30.00   67
 11  ω      6.00  73.00   1.00    1.00    --   35.37 -99.00-150.00   67
 12  ω     58.00 108.00   1.00    1.00    --   35.37-178.00   0.00   50
 13  ω      6.00  42.00   1.00    1.00    --   35.37  82.00-111.56   36
 14  ω    -34.00  54.00   1.00    1.00    --   35.37 -40.00  21.00   88
 15  ω      6.00  73.00   1.00    1.00    --   35.37 -99.00 150.00   67
 16  ω     14.00  42.00   1.00    1.00    --   44.00  82.00-161.34   28
 17  ω     14.00  42.00   1.00    1.00    --   44.00  82.00 103.46   28
 18  ω     16.00  42.00   1.00    1.00    --   44.00  79.00 -73.89   26
 19  ω     16.00  42.00   1.00    1.00    --   44.00  79.00  12.83   26
 20  ω     16.00  42.00   1.00    1.00    --   44.00  80.00-107.03   26
 21  ω     14.00  42.00   1.00    1.00    --   44.00  82.00 -38.09   28
 22  ω     16.00  42.00   1.00    1.00    --   44.00  80.00 150.95   26
 23  ω     16.00  42.00   1.00    1.00    --   44.00  80.00  52.92   26
 24  ω     31.00 119.00   1.00    1.00    --   52.00  67.00 -74.10   88
 25  ω     34.00 119.00   1.00    1.00    --   52.00  61.00 136.76   85
 26  ω     35.00 123.00   1.00    1.00    --   56.00  67.00 -37.11   88
 27  ω     36.00 122.00   1.00    1.00    --   56.00  65.00  84.81   86
 28  ω     43.00 127.00   1.00    1.00    --   60.00  58.00  53.45   84
 29  ω     38.00 127.00   1.00    1.00    --   60.00  69.00-169.23   89
 30  ω     46.00 131.00   1.00    1.00    --   64.00  60.00 -70.00   85
 31  ω     41.00 131.00   1.00    1.00    --   64.00  71.00-136.37   90
 32  ω     42.00 131.00   1.00    1.00    --   64.00  68.00 167.75   89
 33  ω     43.00 131.00   1.00    1.00    --   64.00  67.00 -19.05   88
 34  ω     55.00 139.00   1.00    1.00    --   72.00  59.00-129.66   84
 35  ω     55.00 140.00   1.00    1.00    --   72.00  49.00 154.65   85
 36  ω     58.00 145.00   1.00    1.00    --   76.00  42.00 115.06   87
 37  ω     53.00 143.00   1.00    1.00    --   76.00  70.00 -30.71   90
 38  ω     67.00 152.00   1.00    1.00    --   84.00  51.00  57.21   85
 39  ω     71.00 156.00   1.00    1.00    --   88.00  48.00   2.50   85
 40  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 150.00   85
 41  ω     89.00 174.00   1.00    1.00    --  107.12  61.00   0.00   85
 42  ω     38.00 106.00   1.00    1.00    --  107.12 -95.00  60.00   68
 43  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  90.00   85
 44  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  60.00   85
 45  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 120.00   85
 46  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -90.00   85
 47  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-120.00   85
 48  ω     40.00 109.00   1.00    1.00    --  107.12-111.00  30.00   69
 49  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  30.00   85
 50  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -30.00   85
 51  ω     39.00 125.00   1.00    1.00    --  107.12 -45.00-150.00   86
 52  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 150.00   86
 53  ω     38.00 106.00   1.00    1.00    --  107.12 -95.00 120.00   68
 54  ω     40.00 109.00   1.00    1.00    --  107.12-111.00 -30.00   69
 55  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-150.00   85
 56  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -90.00   86
 57  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -60.00   85
 58  ω     38.00 106.00   1.00    1.00    --  107.12 -95.00-180.00   68
 59  ω     89.00 174.00   1.00    1.00    --  107.12  61.00-180.00   85
 60  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 120.00   86
 61  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  60.00   86
 62  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-120.00   86
 63  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  90.00   86
 64  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-150.00   86
 65  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-180.00   86
 66  ω     38.00 106.00   1.00    1.00    --  107.12 -95.00-120.00   68
 67  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00 -60.00  139
 68  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00-180.00  139
 69  ω   -105.00 -16.00   1.00    1.00    --  -35.37 -38.00 -30.00   89
 70  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00-150.00  139
 71  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00-120.00  139
 72  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00 -30.00  139
 73  ω   -105.00  34.00   1.00    1.00    --  -35.37   0.00 -90.00  139
 74  ω   -108.00 -39.00   1.00    1.00    --  -35.37-178.00-180.00   69
 75  ω      5.00  34.00   1.00    1.00    --   35.37  83.00 -47.11   29
 76  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00  30.00  139
 77  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00 -30.00  139
 78  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00 150.00  139
 79  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00   0.00  139
 80  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00 -90.00  139
 81  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00  90.00  139
 82  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00 120.00  139
 83  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00-180.00  139
 84  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00 -60.00  139
 85  ω     61.00 108.00   1.00    1.00    --   35.37 178.00-180.00   47
 86  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00-120.00  139
 87  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00-150.00  139
 88  ω    -34.00 105.00   1.00    1.00    --   35.37   0.00  60.00  139
 89  ω     26.00 115.00   1.00    1.00    --   48.00  69.00  50.30   89
 90  ω     25.00 115.00   1.00    1.00    --   48.00  71.00  12.04   90
 91  ω     25.00 115.00   1.00    1.00    --   48.00  70.00-161.59   90
 92  ω     29.00 119.00   1.00    1.00    --   52.00  71.00 -63.32   90
 93  ω     31.00 118.00   1.00    1.00    --   52.00  66.00 169.96   87
 94  ω     39.00 124.00   1.00    1.00    --   56.00  47.00 -68.79   85
 95  ω     39.00 124.00   1.00    1.00    --   56.00  48.00 119.10   85
 96  ω     42.00 127.00   1.00    1.00    --   60.00  60.00 -69.54   85
 97  ω     47.00 133.00   1.00    1.00    --   64.00  43.00  26.95   86
 98  ω     48.00 131.00   1.00    1.00    --   64.00  55.00  75.48   83
 99  ω     38.00 156.00   1.00    1.00    --  107.12   0.00 120.00  118
100  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  90.00  138
101  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  30.00  138
102  ω     38.00 176.00   1.00    1.00    --  107.12   0.00   0.00  138
103  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -30.00  138
104  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -90.00  138
105  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-120.00  138
106  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-150.00  138
107  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-180.00  138
108  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 150.00  138
109  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 120.00  138
110  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  90.00  138
111  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  60.00  138
112  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  30.00  138
113  ω     38.00 176.00   1.00    1.00    --  107.12   0.00   0.00  138
114  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -30.00  138
115  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -60.00  138
116  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -90.00  138
117  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-120.00  138
118  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-150.00  138
119  ω     38.00 176.00   1.00    1.00    --  107.12   0.00-180.00  138
120  ω     38.00 176.00   1.00    1.00    --  107.12   0.00 -60.00  138
121  ω     86.00 177.00   1.00    1.00    --  107.12  30.00-150.00   91
122  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  30.00   86
123  ω     90.00 176.00   1.00    1.00    --  107.12  45.00   0.00   86
124  ω     38.00 176.00   1.00    1.00    --  107.12   0.00  60.00  138
125  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -30.00   86
126  ω     38.00 106.00   1.00    1.00    --  107.12 -95.00-150.00   68
127  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1292137000
_diffrn_orient_matrix_UB_12      -0.1745042000
_diffrn_orient_matrix_UB_13      0.0047350000
_diffrn_orient_matrix_UB_21      0.0984741000
_diffrn_orient_matrix_UB_22      -0.0630170000
_diffrn_orient_matrix_UB_23      -0.0630944000
_diffrn_orient_matrix_UB_31      0.0992292000
_diffrn_orient_matrix_UB_32      -0.0084635000
_diffrn_orient_matrix_UB_33      0.1032782000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.812
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                6394
_reflns_number_total             6625
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0107(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      3.695
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1145P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C16-C19 \\sim C16-C19A
 with sigma of 0.02
 C16-C18 \\sim C16-C18A
 with sigma of 0.02
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 C35-C38 \\sim C35-C38A
 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
 C35-C37 \\sim C35-C37A
 with sigma of 0.02
3. Rigid bond restraints
 C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C16, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of 0.0002 and
sigma for terminal atoms of 0.0004 within 2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 2A with sigma of 0.0002 and
sigma for terminal atoms of 0.0004 within 2A
C34 \\sim C35: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004 within 2A
C16 \\sim C18A: within 2A with sigma of 0.0003 and sigma for terminal atoms of
0.0006 within 2A
Uanis(C19A) \\sim Ueq: with sigma of 0.0002 and sigma for terminal atoms of
0.0004
Uanis(C19A) = Uanis(C16)
Uanis(C34) = Uanis(C35)
5. Rigid body (RIGU) restrains
 P2, O6, O7, O8, O9, O10, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29,
 C30, C31, C32, C33, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 P002, O1, O2, O3, O4, O5, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12,
 C13, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C15, C16, C17A, C18A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C35, C36, H36A, H36B, H36C, C37, H37A, H37B, H37C, C38, H38A, H38B, H38C, C16,
  C17, H17A, H17B, H17C, C18, H18A, H18B, H18C, C19, H19A, H19B, H19C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C34, C35, C36A, H36D, H36E, H36F, C37A, H37D, H37E, H37F, C38A, H38D, H38E,
 H38F, C15, C16, C17A, H17D, H17E, H17F, C18A, H18D, H18E, H18F, C19A, H19E,
 H19F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=
 Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C15(H15A,H15B)
7.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30),
 C31(H31), C2(H2), C3(H3), C4(H4), C5(H5A), C8(H8), C9(H9), C10(H10), C11(H11)
7.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F), C37(H37A,H37B,
 H37C), C37A(H37D,H37E,H37F), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F),
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,
 H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F)
7.d Idealised tetrahedral OH refined as rotating group:
 O6(H6), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P2 P 0.61562(8) 0.54126(7) 0.72032(6) 0.04461(18) Uani 1 1 d . . . . .
O6 O 0.5892(3) 0.7039(3) 0.51996(19) 0.0565(7) Uani 1 1 d . . . . .
H6 H 0.591419 0.730663 0.458372 0.085 Uiso 1 1 calc R U . . .
O7 O 0.4504(3) 0.5597(3) 0.6988(2) 0.0573(6) Uani 1 1 d . . . . .
O8 O 0.6714(3) 0.5391(3) 0.83239(18) 0.0639(7) Uani 1 1 d . . . . .
O9 O 0.7691(3) 0.3095(3) 0.7447(2) 0.0578(6) Uani 1 1 d . . . . .
O10 O 0.6034(4) 0.1324(4) 0.8395(3) 0.0893(11) Uani 1 1 d . . . . .
C20 C 0.7724(3) 0.6994(3) 0.6653(2) 0.0417(6) Uani 1 1 d . . . . .
C21 C 0.9350(4) 0.7554(5) 0.7168(3) 0.0588(9) Uani 1 1 d . . . . .
H21 H 0.956844 0.710434 0.778434 0.071 Uiso 1 1 calc R U . . .
C22 C 1.0637(5) 0.8760(6) 0.6780(4) 0.0776(11) Uani 1 1 d . . . . .
H22 H 1.173780 0.913225 0.712739 0.093 Uiso 1 1 calc R U . . .
C23 C 1.0325(5) 0.9419(6) 0.5894(4) 0.0832(12) Uani 1 1 d . . . . .
H23 H 1.120874 1.026292 0.563899 0.100 Uiso 1 1 calc R U . . .
C24 C 0.8743(4) 0.8866(4) 0.5374(3) 0.0621(10) Uani 1 1 d . . . . .
H24 H 0.854358 0.934431 0.476693 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7447(3) 0.7635(3) 0.5716(2) 0.0432(6) Uani 1 1 d . . . . .
C26 C 0.4424(5) 0.7019(5) 0.7402(4) 0.0767(11) Uani 1 1 d . . . . .
H26A H 0.435482 0.766143 0.682658 0.115 Uiso 1 1 calc R U . . .
H26B H 0.541734 0.765727 0.790920 0.115 Uiso 1 1 calc R U . . .
H26C H 0.344378 0.671283 0.775234 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5617(3) 0.3570(3) 0.6402(2) 0.0444(6) Uani 1 1 d . . . . .
C28 C 0.4419(4) 0.3096(4) 0.5496(3) 0.0522(8) Uani 1 1 d . . . . .
H28 H 0.384258 0.372565 0.532956 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4073(4) 0.1724(4) 0.4846(3) 0.0604(8) Uani 1 1 d . . . . .
H29 H 0.326182 0.141839 0.423771 0.072 Uiso 1 1 calc R U . . .
C30 C 0.4903(4) 0.0795(4) 0.5078(3) 0.0657(8) Uani 1 1 d . . . . .
H30 H 0.466425 -0.014359 0.462815 0.079 Uiso 1 1 calc R U . . .
C31 C 0.6068(4) 0.1227(4) 0.5956(3) 0.0590(8) Uani 1 1 d . . . . .
H31 H 0.663117 0.058586 0.612261 0.071 Uiso 1 1 calc R U . . .
C32 C 0.6417(4) 0.2613(4) 0.6600(3) 0.0491(7) Uani 1 1 d . . . . .
C33 C 0.7341(5) 0.2376(4) 0.8344(3) 0.0652(8) Uani 1 1 d . . . . .
C34 C 0.8784(6) 0.3065(6) 0.9217(5) 0.08434(10) Uani 1 1 d . U . . .
H34A H 0.835044 0.287083 0.989475 0.101 Uiso 1 1 calc R U . . .
H34B H 0.934961 0.424719 0.919316 0.101 Uiso 1 1 calc R U . . .
C35 C 1.0055(6) 0.2416(6) 0.9205(4) 0.08434(10) Uani 1 1 d D U . . .
C36 C 0.9169(8) 0.0611(7) 0.9176(6) 0.0843(3) Uani 0.728(6) 1 d D U P A 1
H36A H 0.839026 0.032124 0.968607 0.126 Uiso 0.728(6) 1 calc R U P A 1
H36B H 0.997519 0.018240 0.935402 0.126 Uiso 0.728(6) 1 calc R U P A 1
H36C H 0.856402 0.015160 0.846940 0.126 Uiso 0.728(6) 1 calc R U P A 1
C36A C 0.957(3) 0.0772(17) 0.868(2) 0.137(5) Uani 0.272(6) 1 d D . P A 2
H36D H 0.842088 0.006851 0.874792 0.206 Uiso 0.272(6) 1 calc R U P A 2
H36E H 1.029229 0.032556 0.900673 0.206 Uiso 0.272(6) 1 calc R U P A 2
H36F H 0.967981 0.084329 0.793005 0.206 Uiso 0.272(6) 1 calc R U P A 2
C37 C 1.1275(8) 0.3055(8) 1.0200(6) 0.0843(3) Uani 0.728(6) 1 d D U P A 1
H37A H 1.187501 0.423116 1.022741 0.126 Uiso 0.728(6) 1 calc R U P A 1
H37B H 1.205887 0.258355 1.021234 0.126 Uiso 0.728(6) 1 calc R U P A 1
H37C H 1.068568 0.276861 1.080765 0.126 Uiso 0.728(6) 1 calc R U P A 1
C37A C 1.070(3) 0.249(4) 1.0362(12) 0.161(7) Uani 0.272(6) 1 d D . P A 2
H37D H 1.063184 0.337780 1.075914 0.241 Uiso 0.272(6) 1 calc R U P A 2
H37E H 1.185439 0.265890 1.043596 0.241 Uiso 0.272(6) 1 calc R U P A 2
H37F H 1.003207 0.146918 1.063481 0.241 Uiso 0.272(6) 1 calc R U P A 2
C38 C 1.0932(11) 0.2755(12) 0.8239(7) 0.1142(3) Uani 0.728(6) 1 d D U P A 1
H38A H 1.011288 0.229830 0.760256 0.171 Uiso 0.728(6) 1 calc R U P A 1
H38B H 1.169942 0.226287 0.826885 0.171 Uiso 0.728(6) 1 calc R U P A 1
H38C H 1.154642 0.392246 0.822352 0.171 Uiso 0.728(6) 1 calc R U P A 1
C38A C 1.134(3) 0.364(3) 0.8610(17) 0.183(4) Uani 0.272(6) 1 d D . P A 2
H38D H 1.080479 0.416340 0.815843 0.275 Uiso 0.272(6) 1 calc R U P A 2
H38E H 1.179253 0.308439 0.817740 0.275 Uiso 0.272(6) 1 calc R U P A 2
H38F H 1.222917 0.445892 0.911637 0.275 Uiso 0.272(6) 1 calc R U P A 2
P002 P 0.56666(8) 0.77691(7) 0.21807(6) 0.04269(17) Uani 1 1 d . . . . .
O1 O 0.1679(4) 0.8155(4) 0.3318(2) 0.0800(8) Uani 1 1 d . . . . .
O2 O 0.2146(3) 0.6276(3) 0.2467(2) 0.0617(6) Uani 1 1 d . . . . .
O3 O 0.5608(3) 0.8010(3) 0.33192(17) 0.0543(6) Uani 1 1 d . . . . .
O4 O 0.7219(3) 0.9122(3) 0.17917(19) 0.0570(6) Uani 1 1 d . . . . .
O5 O 0.6323(3) 0.6568(3) 0.01459(19) 0.0653(7) Uani 1 1 d . . . . .
H5 H 0.639273 0.616077 -0.043095 0.098 Uiso 1 1 calc R U . . .
C1 C 0.3985(4) 0.7876(3) 0.1334(2) 0.0469(6) Uani 1 1 d . . . . .
C2 C 0.4217(5) 0.8625(4) 0.0408(3) 0.0603(8) Uani 1 1 d . . . . .
H2 H 0.529186 0.913728 0.021583 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2894(6) 0.8618(5) -0.0223(3) 0.0790(10) Uani 1 1 d . . . . .
H3 H 0.306246 0.914278 -0.084879 0.095 Uiso 1 1 calc R U . . .
C4 C 0.1334(6) 0.7874(5) 0.0026(4) 0.0803(10) Uani 1 1 d . . . . .
H4 H 0.042920 0.787922 -0.042536 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1068(5) 0.7108(5) 0.0943(3) 0.0703(9) Uani 1 1 d . . . . .
H5A H -0.001367 0.657470 0.112025 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2394(4) 0.7139(4) 0.1580(3) 0.0545(7) Uani 1 1 d . . . . .
C7 C 0.5610(3) 0.5866(3) 0.1815(2) 0.0424(6) Uani 1 1 d . . . . .
C8 C 0.5176(4) 0.4699(4) 0.2527(3) 0.0548(8) Uani 1 1 d . . . . .
H8 H 0.497699 0.496806 0.320015 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5028(6) 0.3174(4) 0.2282(3) 0.0702(10) Uani 1 1 d . . . . .
H9 H 0.471458 0.238915 0.277061 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5352(5) 0.2816(4) 0.1297(3) 0.0691(10) Uani 1 1 d . . . . .
H10 H 0.527941 0.177728 0.111864 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5771(4) 0.3922(4) 0.0586(3) 0.0571(8) Uani 1 1 d . . . . .
H11 H 0.596669 0.364219 -0.008604 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5912(3) 0.5441(4) 0.0834(2) 0.0452(6) Uani 1 1 d . . . . .
C13 C 0.8832(5) 0.9221(6) 0.2134(4) 0.0756(12) Uani 1 1 d . . . . .
H13A H 0.921691 0.884382 0.154585 0.113 Uiso 1 1 calc R U . . .
H13B H 0.877249 0.854435 0.270956 0.113 Uiso 1 1 calc R U . . .
H13C H 0.960607 1.034194 0.237911 0.113 Uiso 1 1 calc R U . . .
C14 C 0.1847(4) 0.6951(5) 0.3333(3) 0.0647(7) Uani 1 1 d . . . . .
C15 C 0.1789(6) 0.6017(6) 0.4261(4) 0.08658(13) Uani 1 1 d . U . . .
H15A H 0.203189 0.674883 0.490644 0.104 Uiso 1 1 calc R U . . .
H15B H 0.268060 0.566612 0.428056 0.104 Uiso 1 1 calc R U . . .
C16 C 0.0162(6) 0.4534(6) 0.4289(4) 0.08684(9) Uani 1 1 d D U . . .
C17 C -0.1271(8) 0.4936(9) 0.4208(7) 0.0866(3) Uani 0.663(7) 1 d D U P B 1
H17A H -0.107147 0.577689 0.476879 0.130 Uiso 0.663(7) 1 calc R U P B 1
H17B H -0.227607 0.396978 0.427936 0.130 Uiso 0.663(7) 1 calc R U P B 1
H17C H -0.140847 0.532390 0.352311 0.130 Uiso 0.663(7) 1 calc R U P B 1
C17A C -0.0958(15) 0.5248(17) 0.4571(15) 0.109(3) Uani 0.337(7) 1 d D . P B 2
H17D H -0.062968 0.570505 0.530770 0.164 Uiso 0.337(7) 1 calc R U P B 2
H17E H -0.209941 0.440650 0.447023 0.164 Uiso 0.337(7) 1 calc R U P B 2
H17F H -0.087673 0.609954 0.411874 0.164 Uiso 0.337(7) 1 calc R U P B 2
C18 C 0.0360(9) 0.4076(9) 0.5454(6) 0.0883(3) Uani 0.663(7) 1 d D U P B 1
H18A H 0.132366 0.384968 0.557704 0.132 Uiso 0.663(7) 1 calc R U P B 1
H18B H -0.063417 0.311851 0.555277 0.132 Uiso 0.663(7) 1 calc R U P B 1
H18C H 0.051241 0.497765 0.595206 0.132 Uiso 0.663(7) 1 calc R U P B 1
C18A C 0.0178(18) 0.3266(16) 0.5017(12) 0.1000(4) Uani 0.337(7) 1 d D U P B 2
H18D H 0.078348 0.271190 0.474222 0.150 Uiso 0.337(7) 1 calc R U P B 2
H18E H -0.095930 0.248101 0.504976 0.150 Uiso 0.337(7) 1 calc R U P B 2
H18F H 0.072130 0.379549 0.572284 0.150 Uiso 0.337(7) 1 calc R U P B 2
C19 C 0.0113(15) 0.3220(13) 0.3545(10) 0.1388(3) Uani 0.663(7) 1 d D U P B 1
H19A H -0.048368 0.321141 0.285712 0.208 Uiso 0.663(7) 1 calc R U P B 1
H19B H -0.045198 0.217753 0.382016 0.208 Uiso 0.663(7) 1 calc R U P B 1
H19C H 0.124397 0.341011 0.346916 0.208 Uiso 0.663(7) 1 calc R U P B 1
C19A C -0.0599(18) 0.3435(17) 0.3201(10) 0.08684(9) Uani 0.337(7) 1 d D U P B 2
H19D H -0.128611 0.383144 0.277260 0.130 Uiso 0.337(7) 1 calc R U P B 2
H19E H -0.127651 0.231999 0.333336 0.130 Uiso 0.337(7) 1 calc R U P B 2
H19F H 0.029767 0.347458 0.282735 0.130 Uiso 0.337(7) 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
P2 O7 1.573(3) . ?
P2 O8 1.476(3) . ?
P2 C20 1.785(3) . ?
P2 C27 1.796(3) . ?
O6 H6 0.8400 . ?
O6 C25 1.348(4) . ?
O7 C26 1.432(5) . ?
O9 C32 1.395(4) . ?
O9 C33 1.357(5) . ?
O10 C33 1.177(5) . ?
C20 C21 1.403(4) . ?
C20 C25 1.409(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.409(4) . ?
C27 C32 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.368(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C33 C34 1.504(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(8) . ?
C35 C36 1.504(7) . ?
C35 C36A 1.495(16) . ?
C35 C37 1.503(8) . ?
C35 C37A 1.524(16) . ?
C35 C38 1.525(11) . ?
C35 C38A 1.537(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
P002 O3 1.484(2) . ?
P002 O4 1.579(2) . ?
P002 C1 1.809(3) . ?
P002 C7 1.779(3) . ?
O1 C14 1.187(6) . ?
O2 C6 1.404(5) . ?
O2 C14 1.366(5) . ?
O4 C13 1.440(5) . ?
O5 H5 0.8400 . ?
O5 C12 1.350(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.386(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.363(6) . ?
C7 C8 1.398(5) . ?
C7 C12 1.399(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.494(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(6) . ?
C16 C17 1.491(10) . ?
C16 C17A 1.496(16) . ?
C16 C18 1.585(10) . ?
C16 C18A 1.532(15) . ?
C16 C19 1.498(13) . ?
C16 C19A 1.589(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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
O7 P2 C20 108.74(14) . . ?
O7 P2 C27 101.02(13) . . ?
O8 P2 O7 114.25(16) . . ?
O8 P2 C20 110.44(13) . . ?
O8 P2 C27 114.35(15) . . ?
C20 P2 C27 107.45(13) . . ?
C25 O6 H6 109.5 . . ?
C26 O7 P2 120.4(2) . . ?
C33 O9 C32 117.7(2) . . ?
C21 C20 P2 116.7(3) . . ?
C21 C20 C25 118.6(3) . . ?
C25 C20 P2 124.5(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
O6 C25 C20 118.3(2) . . ?
O6 C25 C24 122.1(3) . . ?
C24 C25 C20 119.5(3) . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 120.8(3) . . ?
C32 C27 P2 122.1(2) . . ?
C32 C27 C28 117.0(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C27 C32 O9 119.0(3) . . ?
C27 C32 C31 122.7(3) . . ?
C31 C32 O9 118.3(3) . . ?
O9 C33 C34 112.7(3) . . ?
O10 C33 O9 121.5(4) . . ?
O10 C33 C34 125.8(4) . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C33 C34 C35 116.3(4) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 C37A 104.3(13) . . ?
C34 C35 C38 113.9(6) . . ?
C34 C35 C38A 102.3(12) . . ?
C36 C35 C34 107.8(4) . . ?
C36 C35 C38 106.0(6) . . ?
C36A C35 C34 119.9(10) . . ?
C36A C35 C37A 109.4(18) . . ?
C36A C35 C38A 107.7(13) . . ?
C37 C35 C34 109.4(5) . . ?
C37 C35 C36 108.3(5) . . ?
C37 C35 C38 111.1(5) . . ?
C37A C35 C38A 113.1(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.4 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36A H36D 109.6 . . ?
C35 C36A H36E 109.7 . . ?
C35 C36A H36F 109.1 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.6 . . ?
C35 C37 H37C 109.3 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C37A H37D 110.1 . . ?
C35 C37A H37E 109.6 . . ?
C35 C37A H37F 108.7 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.4 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C38A H38D 110.0 . . ?
C35 C38A H38E 109.4 . . ?
C35 C38A H38F 109.0 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O3 P002 O4 113.92(12) . . ?
O3 P002 C1 113.91(15) . . ?
O3 P002 C7 112.23(14) . . ?
O4 P002 C1 101.48(14) . . ?
O4 P002 C7 108.23(14) . . ?
C7 P002 C1 106.25(13) . . ?
C14 O2 C6 117.3(3) . . ?
C13 O4 P002 119.0(3) . . ?
C12 O5 H5 109.5 . . ?
C2 C1 P002 122.1(3) . . ?
C6 C1 P002 119.7(3) . . ?
C6 C1 C2 118.1(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 O2 117.8(3) . . ?
C5 C6 O2 119.6(3) . . ?
C5 C6 C1 122.3(4) . . ?
C8 C7 P002 118.6(2) . . ?
C8 C7 C12 117.7(3) . . ?
C12 C7 P002 123.7(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(4) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
O5 C12 C7 117.6(3) . . ?
O5 C12 C11 121.9(3) . . ?
C11 C12 C7 120.6(3) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 O2 121.8(4) . . ?
O1 C14 C15 125.9(4) . . ?
O2 C14 C15 112.3(4) . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C14 C15 C16 115.9(4) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 C18 103.1(4) . . ?
C15 C16 C18A 117.9(7) . . ?
C15 C16 C19A 114.1(7) . . ?
C17 C16 C15 112.1(5) . . ?
C17 C16 C18 104.9(6) . . ?
C17 C16 C19 119.5(7) . . ?
C17A C16 C15 103.0(7) . . ?
C17A C16 C18A 112.1(11) . . ?
C17A C16 C19A 109.9(10) . . ?
C18A C16 C19A 100.0(9) . . ?
C19 C16 C15 107.3(6) . . ?
C19 C16 C18 108.7(7) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17A H17D 109.3 . . ?
C16 C17A H17E 109.7 . . ?
C16 C17A H17F 109.4 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18A H18D 109.6 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.3 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19 H19A 109.4 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
P2 C20 C21 C22 179.0(3) . . . . ?
P2 C20 C25 O6 1.0(4) . . . . ?
P2 C20 C25 C24 179.2(3) . . . . ?
P2 C27 C28 C29 176.2(2) . . . . ?
P2 C27 C32 O9 -0.2(4) . . . . ?
P2 C27 C32 C31 -176.7(3) . . . . ?
O7 P2 C20 C21 148.7(3) . . . . ?
O7 P2 C20 C25 -35.3(3) . . . . ?
O7 P2 C27 C28 27.7(3) . . . . ?
O7 P2 C27 C32 -156.5(3) . . . . ?
O8 P2 O7 C26 62.7(3) . . . . ?
O8 P2 C20 C21 22.6(3) . . . . ?
O8 P2 C20 C25 -161.4(3) . . . . ?
O8 P2 C27 C28 150.9(2) . . . . ?
O8 P2 C27 C32 -33.4(3) . . . . ?
O9 C33 C34 C35 -82.7(5) . . . . ?
O10 C33 C34 C35 97.0(6) . . . . ?
C20 P2 O7 C26 -61.1(3) . . . . ?
C20 P2 C27 C28 -86.1(3) . . . . ?
C20 P2 C27 C32 89.6(3) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C20 C25 O6 176.9(3) . . . . ?
C21 C20 C25 C24 -4.9(5) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 O6 -177.9(4) . . . . ?
C23 C24 C25 C20 4.0(6) . . . . ?
C25 C20 C21 C22 2.7(6) . . . . ?
C27 P2 O7 C26 -174.0(3) . . . . ?
C27 P2 C20 C21 -102.8(3) . . . . ?
C27 P2 C20 C25 73.3(3) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C27 C32 O9 175.6(3) . . . . ?
C28 C27 C32 C31 -0.8(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C30 C31 C32 O9 -175.4(3) . . . . ?
C30 C31 C32 C27 1.1(5) . . . . ?
C32 O9 C33 O10 3.7(6) . . . . ?
C32 O9 C33 C34 -176.6(4) . . . . ?
C32 C27 C28 C29 0.3(4) . . . . ?
C33 O9 C32 C27 101.0(4) . . . . ?
C33 O9 C32 C31 -82.4(4) . . . . ?
C33 C34 C35 C36 -54.7(6) . . . . ?
C33 C34 C35 C36A -25.1(13) . . . . ?
C33 C34 C35 C37 -172.3(5) . . . . ?
C33 C34 C35 C37A -148.0(12) . . . . ?
C33 C34 C35 C38 62.7(6) . . . . ?
C33 C34 C35 C38A 93.9(9) . . . . ?
P002 C1 C2 C3 177.5(3) . . . . ?
P002 C1 C6 O2 -2.4(4) . . . . ?
P002 C1 C6 C5 -176.5(3) . . . . ?
P002 C7 C8 C9 176.8(3) . . . . ?
P002 C7 C12 O5 2.3(4) . . . . ?
P002 C7 C12 C11 -176.9(2) . . . . ?
O1 C14 C15 C16 99.7(5) . . . . ?
O2 C14 C15 C16 -81.1(5) . . . . ?
O3 P002 O4 C13 69.0(3) . . . . ?
O3 P002 C1 C2 140.6(3) . . . . ?
O3 P002 C1 C6 -42.2(3) . . . . ?
O3 P002 C7 C8 13.2(3) . . . . ?
O3 P002 C7 C12 -169.5(2) . . . . ?
O4 P002 C1 C2 17.7(3) . . . . ?
O4 P002 C1 C6 -165.1(3) . . . . ?
O4 P002 C7 C8 139.8(2) . . . . ?
O4 P002 C7 C12 -42.9(3) . . . . ?
C1 P002 O4 C13 -168.2(3) . . . . ?
C1 P002 C7 C8 -111.9(3) . . . . ?
C1 P002 C7 C12 65.4(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C1 C6 O2 175.0(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 O2 -175.4(4) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C6 O2 C14 O1 5.5(5) . . . . ?
C6 O2 C14 C15 -173.7(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C7 P002 O4 C13 -56.6(3) . . . . ?
C7 P002 C1 C2 -95.4(3) . . . . ?
C7 P002 C1 C6 81.9(3) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C8 C7 C12 O5 179.7(3) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 O5 -179.9(3) . . . . ?
C10 C11 C12 C7 -0.7(5) . . . . ?
C12 C7 C8 C9 -0.6(5) . . . . ?
C14 O2 C6 C1 107.2(4) . . . . ?
C14 O2 C6 C5 -78.5(4) . . . . ?
C14 C15 C16 C17 -55.2(7) . . . . ?
C14 C15 C16 C17A -74.0(9) . . . . ?
C14 C15 C16 C18 -167.5(6) . . . . ?
C14 C15 C16 C18A 162.1(9) . . . . ?
C14 C15 C16 C19 77.9(8) . . . . ?
C14 C15 C16 C19A 45.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.717
_oxdiff_exptl_absorpt_empirical_full_min 0.594
