# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_cm_uj01_lt2
_database_code_depnum_ccdc_archive 'CCDC 2051881'
loop_
_audit_author_name
_audit_author_address
'Frederick Malan'
;University of Pretoria
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H27 O2 P)'
_chemical_formula_sum            'C44 H54 O4 P2'
_chemical_formula_weight         708.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H10 O4 P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.80490(10)
_cell_length_b                   13.8758(2)
_cell_length_c                   14.4304(2)
_cell_angle_alpha                62.5460(10)
_cell_angle_beta                 81.2320(10)
_cell_angle_gamma                88.0550(10)
_cell_volume                     1895.79(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34167
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.1280
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             760
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44733
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         3.493
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 177.00   0.50    0.20    --  104.75  45.00 -60.00  170
  2  ω     92.00 178.00   0.50    0.20    --  104.75  30.00-120.00  172
  3  ω     92.00 178.00   0.50    0.20    --  104.75  30.00 -90.00  172
  4  ω     88.00 178.00   0.50    0.20    --  104.75  61.00 120.00  180
  5  ω     91.00 176.00   0.50    0.20    --  104.75  15.00 150.00  170
  6  ω    -34.00  26.00   0.50    0.05    --  -47.20  38.00 -60.00  120
  7  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00  30.00   64
  8  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00  90.00   64
  9  ω     -4.00  28.00   0.50    0.05    --  -47.20  19.00-120.00   64
 10  ω     32.00 116.00   0.50    0.20    --  104.75-132.00 -94.02  168
 11  ω     32.00 112.00   0.50    0.20    --  104.75-125.00-180.00  160
 12  ω     18.00  95.00   0.50    0.05    --   47.20-125.00-180.00  154
 13  ω     32.00 112.00   0.50    0.20    --  104.75-125.00-150.00  160
 14  ω     32.00 112.00   0.50    0.20    --  104.75-125.00-120.00  160
 15  ω     32.00 112.00   0.50    0.20    --  104.75-125.00 -60.00  160
 16  ω     32.00 115.00   0.50    0.20    --  104.75-130.00  -7.52  166
 17  ω     32.00 112.00   0.50    0.20    --  104.75-125.00 150.00  160
 18  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00   0.00  148
 19  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00  30.00  148
 20  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00 -30.00  148
 21  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00 -60.00  148
 22  ω    -24.00  72.00   0.50    0.05    --   47.20 -81.00-145.00  192
 23  ω     32.00 106.00   0.50    0.20    --  104.75 -94.00-180.00  148
 24  ω     32.00 129.00   0.50    0.20    --  104.75 -81.00-145.00  194
 25  ω     32.00 128.00   0.50    0.20    --  104.75 -77.00 -30.00  192
 26  ω     32.00  80.00   0.50    0.20    --  104.75 -61.00   0.00   96
 27  ω     32.00  80.00   0.50    0.20    --  104.75 -61.00  30.00   96
 28  ω     32.00 128.00   0.50    0.20    --  104.75 -77.00  60.00  192
 29  ω     32.00  80.00   0.50    0.20    --  104.75 -61.00 150.00   96
 30  ω     84.00 178.00   0.50    0.20    --  104.75  81.00 -23.00  188
 31  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00 -90.00   78
 32  ω    -27.00  12.00   0.50    0.05    --   47.20 -19.00  60.00   78
 33  ω    -72.00  26.00   0.50    0.05    --  -47.20  81.00 -23.00  196
 34  ω    -72.00 -29.00   0.50    0.20    -- -102.00  61.00  30.00   86
 35  ω    -72.00 -29.00   0.50    0.20    -- -102.00  61.00-180.00   86
 36  ω   -122.00 -29.00   0.50    0.20    -- -102.00 139.00-143.02  186
 37  ω   -120.00 -29.00   0.50    0.20    -- -102.00 136.00 -13.60  182
 38  ω   -112.00 -29.00   0.50    0.20    -- -102.00 125.00  90.00  166
 39  ω   -112.00 -29.00   0.50    0.20    -- -102.00 125.00  60.00  166
 40  ω   -126.00 -29.00   0.50    0.20    -- -102.00  81.00 -23.00  194
 41  ω   -174.00 -88.00   0.50    0.20    -- -102.00 -43.00  62.92  172
 42  ω   -174.00 -89.00   0.50    0.20    -- -102.00 -45.00  90.00  170
 43  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 150.00  192
 44  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00 150.00  176
 45  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00  60.00  192
 46  ω   -120.00 -42.00   0.50    0.05    --  -47.20 -57.00  60.00  156
 47  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00 -30.00  192
 48  ω   -120.00 -24.00   0.50    0.05    --  -47.20 -77.00-120.00  192
 49  ω   -120.00 -32.00   0.50    0.05    --  -47.20 -57.00 -30.00  176
 50  ω   -175.00 -84.00   0.50    0.20    -- -102.00 -65.00-119.13  182
 51  ω   -175.00 -80.00   0.50    0.20    -- -102.00 -81.00-145.00  190
 52  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00-150.00   92
 53  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00   0.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0751838000
_diffrn_orient_matrix_UB_12      0.0921590000
_diffrn_orient_matrix_UB_13      0.0096251000
_diffrn_orient_matrix_UB_21      0.0763248000
_diffrn_orient_matrix_UB_22      0.0837296000
_diffrn_orient_matrix_UB_23      -0.1044586000
_diffrn_orient_matrix_UB_31      -0.0968015000
_diffrn_orient_matrix_UB_32      -0.0132980000
_diffrn_orient_matrix_UB_33      -0.0618249000
_diffrn_oxdiff_digest_frames     
;
0182b66c26e9c931beb7beb84ca74003ed00043f749
;
_diffrn_oxdiff_digest_hkl        
;
013d58e9e51863d93269314358b85f79eff0b0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6881
_reflns_number_total             7445
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+0.6253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0932
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C31(H31), C6(H6), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C5(H5A,H5B), C30(H30A,H30B), C3(H3A,H3B), C23(H23A,H23B),
 C24(H24A,H24B), C4(H4A,H4B), C49(H49A,H49B), C28(H28A,H28B), C29(H29A,H29B),
 C50(H50A,H50B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C36(H36), C17(H17), C42(H42), C8(H8), C35(H35), C40(H40), C33(H33),
 C41(H41), C10(H10), C34(H34), C15(H15), C9(H9), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C22(H22A,H22B,
 H22C)
;
_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
P1 P 0.27296(3) 0.22261(3) 0.19555(2) 0.02183(9) Uani 1 1 d . . . . .
P26 P 0.21871(3) 0.71949(3) 0.21789(3) 0.02427(9) Uani 1 1 d . . . . .
O21 O 0.49155(8) 0.04928(7) 0.29381(7) 0.0255(2) Uani 1 1 d . . . . .
O44 O 0.29010(8) 0.49222(7) 0.42611(7) 0.0255(2) Uani 1 1 d . . . . .
O46 O 0.31502(8) 0.81233(7) 0.45516(7) 0.02400(19) Uani 1 1 d . . . . .
O19 O 0.51425(8) 0.35903(7) 0.34136(7) 0.02421(19) Uani 1 1 d . . . . .
C14 C 0.57118(11) 0.30144(10) 0.29270(9) 0.0204(2) Uani 1 1 d . . . . .
C38 C 0.29723(11) 0.65218(10) 0.44155(9) 0.0192(2) Uani 1 1 d . . . . .
C32 C 0.40073(11) 0.69487(9) 0.34966(10) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.50460(11) 0.20716(10) 0.31257(9) 0.0199(2) Uani 1 1 d . . . . .
C39 C 0.24015(11) 0.54945(10) 0.47748(10) 0.0203(2) Uani 1 1 d . . . . .
C18 C 0.55825(11) 0.14306(10) 0.26644(10) 0.0213(2) Uani 1 1 d . . . . .
C12 C 0.26833(11) 0.18731(9) 0.33590(10) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.37879(11) 0.17712(9) 0.37998(10) 0.0202(2) Uani 1 1 d . . . . .
C43 C 0.25439(11) 0.71380(10) 0.49364(9) 0.0198(2) Uani 1 1 d . . . . .
C11 C 0.15424(12) 0.15368(10) 0.40511(10) 0.0249(3) Uani 1 1 d . . . . .
H11 H 0.080433 0.158275 0.377770 0.030 Uiso 1 1 calc R . . . .
C37 C 0.37708(11) 0.73101(10) 0.24572(10) 0.0204(2) Uani 1 1 d . . . . .
C36 C 0.47997(12) 0.76166(11) 0.16461(10) 0.0253(3) Uani 1 1 d . . . . .
H36 H 0.466192 0.783665 0.095755 0.030 Uiso 1 1 calc R . . . .
C17 C 0.67236(12) 0.17420(11) 0.19874(10) 0.0258(3) Uani 1 1 d . . . . .
H17 H 0.706283 0.132146 0.167034 0.031 Uiso 1 1 calc R . . . .
C42 C 0.15567(12) 0.67492(10) 0.57775(10) 0.0231(3) Uani 1 1 d . . . . .
H42 H 0.127433 0.716248 0.611763 0.028 Uiso 1 1 calc R . . . .
C8 C 0.37207(12) 0.13769(10) 0.48893(10) 0.0240(3) Uani 1 1 d . . . . .
H8 H 0.445185 0.132672 0.517286 0.029 Uiso 1 1 calc R . . . .
C35 C 0.60169(12) 0.75999(11) 0.18442(11) 0.0282(3) Uani 1 1 d . . . . .
H35 H 0.668533 0.780468 0.129337 0.034 Uiso 1 1 calc R . . . .
C40 C 0.14073(12) 0.51030(10) 0.56047(10) 0.0241(3) Uani 1 1 d . . . . .
H40 H 0.101980 0.442803 0.582543 0.029 Uiso 1 1 calc R . . . .
C33 C 0.52358(12) 0.69531(10) 0.36855(10) 0.0246(3) Uani 1 1 d . . . . .
H33 H 0.538549 0.673579 0.437059 0.029 Uiso 1 1 calc R . . . .
C2 C 0.35650(12) 0.35767(11) 0.11390(10) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.445125 0.347674 0.122066 0.030 Uiso 1 1 calc R . . . .
C41 C 0.10022(12) 0.57347(11) 0.60986(10) 0.0250(3) Uani 1 1 d . . . . .
H41 H 0.034262 0.547210 0.665900 0.030 Uiso 1 1 calc R . . . .
C10 C 0.14879(13) 0.11370(11) 0.51347(11) 0.0285(3) Uani 1 1 d . . . . .
H10 H 0.071970 0.092207 0.557687 0.034 Uiso 1 1 calc R . . . .
C34 C 0.62352(12) 0.72770(11) 0.28660(11) 0.0281(3) Uani 1 1 d . . . . .
H34 H 0.704953 0.727766 0.300120 0.034 Uiso 1 1 calc R . . . .
C15 C 0.68594(12) 0.33274(10) 0.22626(10) 0.0242(3) Uani 1 1 d . . . . .
H15 H 0.729449 0.395447 0.213413 0.029 Uiso 1 1 calc R . . . .
C9 C 0.25767(13) 0.10588(11) 0.55552(10) 0.0282(3) Uani 1 1 d . . . . .
H9 H 0.254331 0.079464 0.627974 0.034 Uiso 1 1 calc R . . . .
C31 C 0.22250(13) 0.82327(11) 0.07749(10) 0.0270(3) Uani 1 1 d . . . . .
H31 H 0.281328 0.799444 0.034115 0.032 Uiso 1 1 calc R . . . .
C6 C 0.11667(12) 0.27846(10) 0.16538(10) 0.0238(3) Uani 1 1 d . . . . .
H6 H 0.053796 0.219144 0.207813 0.029 Uiso 1 1 calc R . . . .
C20 C 0.56568(12) 0.46548(10) 0.30945(11) 0.0256(3) Uani 1 1 d . . . . .
H20A H 0.569246 0.508602 0.234495 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.648645 0.459889 0.327151 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.513609 0.499265 0.345337 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.34724(13) 0.38614(13) -0.00175(10) 0.0308(3) Uani 1 1 d . . . . .
H25A H 0.393452 0.454575 -0.047606 0.037 Uiso 1 1 calc R . . . .
H25B H 0.389096 0.330936 -0.016967 0.037 Uiso 1 1 calc R . . . .
C5 C 0.08210(12) 0.37171(11) 0.19282(11) 0.0273(3) Uani 1 1 d . . . . .
H5A H 0.000457 0.395922 0.173002 0.033 Uiso 1 1 calc R . . . .
H5B H 0.073741 0.342666 0.268924 0.033 Uiso 1 1 calc R . . . .
C16 C 0.73452(12) 0.26902(11) 0.17944(11) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.810536 0.290368 0.134048 0.033 Uiso 1 1 calc R . . . .
C45 C 0.22727(13) 0.39220(11) 0.45182(11) 0.0277(3) Uani 1 1 d . . . . .
H45A H 0.270025 0.360918 0.409405 0.042 Uiso 1 1 calc GR . . . .
H45B H 0.142533 0.405561 0.438108 0.042 Uiso 1 1 calc GR . . . .
H45C H 0.226974 0.342841 0.525239 0.042 Uiso 1 1 calc GR . . . .
C47 C 0.26234(13) 0.88571(11) 0.49359(11) 0.0275(3) Uani 1 1 d . . . . .
H47A H 0.307996 0.954464 0.455411 0.041 Uiso 1 1 calc GR . . . .
H47B H 0.267610 0.856130 0.567460 0.041 Uiso 1 1 calc GR . . . .
H47C H 0.176105 0.895684 0.483635 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.26646(13) 0.93828(11) 0.05148(11) 0.0304(3) Uani 1 1 d . . . . .
H30A H 0.354128 0.936527 0.059567 0.037 Uiso 1 1 calc R . . . .
H30B H 0.261250 0.985870 -0.022325 0.037 Uiso 1 1 calc R . . . .
C3 C 0.31091(13) 0.44472(11) 0.14666(11) 0.0293(3) Uani 1 1 d . . . . .
H3A H 0.325839 0.421117 0.218444 0.035 Uiso 1 1 calc R . . . .
H3B H 0.361427 0.510968 0.101501 0.035 Uiso 1 1 calc R . . . .
C23 C 0.11755(13) 0.30737(11) 0.04853(11) 0.0289(3) Uani 1 1 d . . . . .
H23A H 0.132601 0.241961 0.040765 0.035 Uiso 1 1 calc R . . . .
H23B H 0.034937 0.330726 0.030777 0.035 Uiso 1 1 calc R . . . .
C24 C 0.21458(13) 0.39599(12) -0.03143(10) 0.0296(3) Uani 1 1 d . . . . .
H24A H 0.183862 0.466002 -0.041060 0.036 Uiso 1 1 calc R . . . .
H24B H 0.220686 0.395243 -0.098859 0.036 Uiso 1 1 calc R . . . .
C4 C 0.17293(13) 0.47145(11) 0.14179(11) 0.0296(3) Uani 1 1 d . . . . .
H4A H 0.162349 0.513910 0.068304 0.035 Uiso 1 1 calc R . . . .
H4B H 0.150636 0.516299 0.176690 0.035 Uiso 1 1 calc R . . . .
C27 C 0.11373(12) 0.79928(12) 0.26879(10) 0.0295(3) Uani 1 1 d . . . . .
H27 H 0.102342 0.759601 0.346150 0.035 Uiso 1 1 calc R . . . .
C22 C 0.52071(14) -0.00276(12) 0.22851(12) 0.0321(3) Uani 1 1 d . . . . .
H22A H 0.512454 0.047496 0.156894 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.464131 -0.064441 0.253063 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.605202 -0.026410 0.231568 0.048 Uiso 1 1 calc GR . . . .
C49 C -0.01729(13) 0.84569(13) 0.11553(12) 0.0346(3) Uani 1 1 d . . . . .
H49A H -0.095852 0.823276 0.105027 0.042 Uiso 1 1 calc R . . . .
H49B H -0.015952 0.924171 0.086810 0.042 Uiso 1 1 calc R . . . .
C28 C 0.16680(14) 0.91335(12) 0.23594(12) 0.0332(3) Uani 1 1 d . . . . .
H28A H 0.107535 0.947849 0.267678 0.040 Uiso 1 1 calc R . . . .
H28B H 0.243538 0.905959 0.265446 0.040 Uiso 1 1 calc R . . . .
C29 C 0.19520(14) 0.98906(11) 0.11731(12) 0.0321(3) Uani 1 1 d . . . . .
H29A H 0.243950 1.051952 0.106178 0.039 Uiso 1 1 calc R . . . .
H29B H 0.116639 1.014584 0.091319 0.039 Uiso 1 1 calc R . . . .
C50 C 0.09035(15) 0.81554(13) 0.05280(12) 0.0356(3) Uani 1 1 d . . . . .
H50A H 0.089884 0.862684 -0.021887 0.043 Uiso 1 1 calc R . . . .
H50B H 0.074194 0.741667 0.065841 0.043 Uiso 1 1 calc R . . . .
C48 C -0.01436(13) 0.79545(14) 0.23474(12) 0.0383(4) Uani 1 1 d . . . . .
H48A H -0.043574 0.720002 0.266805 0.046 Uiso 1 1 calc R . . . .
H48B H -0.073761 0.832287 0.263698 0.046 Uiso 1 1 calc R . . . .


_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 C12 1.8439(13) . ?
P1 C2 1.8627(13) . ?
P1 C6 1.8617(13) . ?
P26 C37 1.8445(12) . ?
P26 C31 1.8624(14) . ?
P26 C27 1.8608(14) . ?
O21 C18 1.3681(15) . ?
O21 C22 1.4249(15) . ?
O44 C39 1.3650(14) . ?
O44 C45 1.4273(15) . ?
O46 C43 1.3625(14) . ?
O46 C47 1.4328(15) . ?
O19 C14 1.3645(14) . ?
O19 C20 1.4329(14) . ?
C14 C13 1.4023(17) . ?
C14 C15 1.3913(18) . ?
C38 C32 1.4927(17) . ?
C38 C39 1.4006(17) . ?
C38 C43 1.4037(16) . ?
C32 C37 1.4075(17) . ?
C32 C33 1.3959(17) . ?
C13 C18 1.4012(17) . ?
C13 C7 1.4932(17) . ?
C39 C40 1.3895(18) . ?
C18 C17 1.3932(18) . ?
C12 C7 1.4094(17) . ?
C12 C11 1.4031(17) . ?
C7 C8 1.3968(17) . ?
C43 C42 1.3937(18) . ?
C11 C10 1.3895(19) . ?
C37 C36 1.4012(17) . ?
C36 C35 1.3850(19) . ?
C17 C16 1.3873(19) . ?
C42 C41 1.3879(18) . ?
C8 C9 1.3891(19) . ?
C35 C34 1.386(2) . ?
C40 C41 1.3866(18) . ?
C33 C34 1.3857(19) . ?
C2 C25 1.5464(17) . ?
C2 C3 1.5298(19) . ?
C10 C9 1.383(2) . ?
C15 C16 1.3874(18) . ?
C31 C30 1.5356(19) . ?
C31 C50 1.5420(19) . ?
C6 C5 1.5378(18) . ?
C6 C23 1.5414(18) . ?
C25 C24 1.5417(19) . ?
C5 C4 1.5340(19) . ?
C30 C29 1.533(2) . ?
C3 C4 1.528(2) . ?
C23 C24 1.5340(19) . ?
C27 C28 1.532(2) . ?
C27 C48 1.5480(19) . ?
C49 C50 1.530(2) . ?
C49 C48 1.535(2) . ?
C28 C29 1.527(2) . ?

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
C12 P1 C2 108.05(5) . . ?
C12 P1 C6 104.27(6) . . ?
C6 P1 C2 93.25(6) . . ?
C37 P26 C31 104.13(6) . . ?
C37 P26 C27 107.45(6) . . ?
C27 P26 C31 93.07(6) . . ?
C18 O21 C22 117.51(10) . . ?
C39 O44 C45 117.49(10) . . ?
C43 O46 C47 117.45(10) . . ?
C14 O19 C20 117.76(10) . . ?
O19 C14 C13 115.23(10) . . ?
O19 C14 C15 123.74(11) . . ?
C15 C14 C13 121.02(11) . . ?
C39 C38 C32 120.53(10) . . ?
C39 C38 C43 118.43(11) . . ?
C43 C38 C32 121.04(11) . . ?
C37 C32 C38 121.37(10) . . ?
C33 C32 C38 118.75(11) . . ?
C33 C32 C37 119.85(11) . . ?
C14 C13 C7 120.56(10) . . ?
C18 C13 C14 118.39(11) . . ?
C18 C13 C7 121.05(11) . . ?
O44 C39 C38 115.23(11) . . ?
O44 C39 C40 123.62(11) . . ?
C40 C39 C38 121.15(11) . . ?
O21 C18 C13 115.27(11) . . ?
O21 C18 C17 123.63(11) . . ?
C17 C18 C13 121.10(11) . . ?
C7 C12 P1 121.72(9) . . ?
C11 C12 P1 119.77(9) . . ?
C11 C12 C7 117.81(11) . . ?
C12 C7 C13 121.37(11) . . ?
C8 C7 C13 118.60(11) . . ?
C8 C7 C12 120.03(11) . . ?
O46 C43 C38 115.23(10) . . ?
O46 C43 C42 123.83(11) . . ?
C42 C43 C38 120.94(11) . . ?
C10 C11 C12 121.64(12) . . ?
C32 C37 P26 121.50(9) . . ?
C36 C37 P26 119.84(9) . . ?
C36 C37 C32 118.03(11) . . ?
C35 C36 C37 121.64(12) . . ?
C16 C17 C18 118.88(12) . . ?
C41 C42 C43 118.86(11) . . ?
C9 C8 C7 120.91(12) . . ?
C36 C35 C34 119.77(12) . . ?
C41 C40 C39 118.95(12) . . ?
C34 C33 C32 120.88(12) . . ?
C25 C2 P1 105.18(9) . . ?
C3 C2 P1 114.31(9) . . ?
C3 C2 C25 114.96(11) . . ?
C40 C41 C42 121.64(12) . . ?
C9 C10 C11 119.95(12) . . ?
C33 C34 C35 119.77(12) . . ?
C16 C15 C14 119.02(12) . . ?
C10 C9 C8 119.64(12) . . ?
C30 C31 P26 115.13(9) . . ?
C30 C31 C50 114.51(11) . . ?
C50 C31 P26 104.96(9) . . ?
C5 C6 P1 114.38(9) . . ?
C5 C6 C23 114.76(11) . . ?
C23 C6 P1 105.29(9) . . ?
C24 C25 C2 116.95(11) . . ?
C4 C5 C6 117.04(11) . . ?
C17 C16 C15 121.54(12) . . ?
C29 C30 C31 116.81(11) . . ?
C4 C3 C2 115.91(11) . . ?
C24 C23 C6 115.63(11) . . ?
C23 C24 C25 115.75(11) . . ?
C3 C4 C5 114.44(11) . . ?
C28 C27 P26 113.90(9) . . ?
C28 C27 C48 115.22(12) . . ?
C48 C27 P26 105.32(10) . . ?
C50 C49 C48 115.11(12) . . ?
C29 C28 C27 116.31(11) . . ?
C28 C29 C30 115.10(11) . . ?
C49 C50 C31 115.87(11) . . ?
C49 C48 C27 116.74(11) . . ?

_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 5.203
_oxdiff_exptl_absorpt_empirical_full_min 0.473
####################################################################### 
# 
# 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_20jl_pa_100k
_database_code_depnum_ccdc_archive 'CCDC 2051950'
loop_
_audit_author_name
_audit_author_address
'Banale Vatsha'
;University of Johannesburg
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2.75 H3.125 O0.375 P0.125'
_chemical_formula_sum            'C H O P'
_chemical_formula_weight         59.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0873(7)
_cell_length_b                   9.4963(9)
_cell_length_c                   13.1468(12)
_cell_angle_alpha                92.553(4)
_cell_angle_beta                 105.035(4)
_cell_angle_gamma                95.537(4)
_cell_volume                     968.01(15)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35452
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         1.608
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3012
_reflns_number_total             3831
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.3896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1138
_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
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C15(H15), C13(H13), C22(H22), C17(H17), C18(H18),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.37680(7) 0.18211(5) 0.69879(4) 0.01553(15) Uani 1 1 d . . . . .
C1 C 0.5579(3) 0.21788(19) 0.63968(15) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.5215(3) 0.24111(19) 0.53096(15) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.6576(3) 0.27209(19) 0.48605(16) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.633531 0.288692 0.414789 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4617(3) 0.0852(2) 0.81929(15) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.5938(3) 0.2898(2) 0.94117(15) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.8643(3) 0.2532(2) 0.65044(16) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.977984 0.256092 0.690289 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7571(3) 0.3351(2) 1.02621(16) 0.0219(5) Uani 1 1 d . . . . .
H6A H 0.779148 0.261904 1.074468 0.033 Uiso 1 1 calc R U . . .
H6B H 0.744950 0.420960 1.063625 0.033 Uiso 1 1 calc R U . . .
H6C H 0.851367 0.351229 0.994830 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5058(3) -0.0596(2) 0.78987(16) 0.0210(5) Uani 1 1 d . . . . .
H9A H 0.408887 -0.109785 0.738522 0.032 Uiso 1 1 calc R U . . .
H9B H 0.533299 -0.111961 0.851726 0.032 Uiso 1 1 calc R U . . .
H9C H 0.603089 -0.048973 0.760697 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8273(3) 0.2789(2) 0.54429(16) 0.0202(5) Uani 1 1 d . . . . .
H4 H 0.916061 0.300486 0.512608 0.024 Uiso 1 1 calc R U . . .
O6 O 0.61404(17) 0.15522(13) 0.89579(10) 0.0165(3) Uani 1 1 d . . . . .
O3 O 0.25144(17) 0.31976(14) 0.83797(10) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.45709(17) 0.27528(14) 0.99153(10) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.7310(3) 0.2232(2) 0.69640(16) 0.0178(4) Uani 1 1 d . . . . .
H15 H 0.757024 0.205972 0.767582 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3794(2) 0.3518(2) 0.77967(15) 0.0165(4) Uani 1 1 d . . . . .
C12 C 0.3423(3) 0.2349(2) 0.46029(15) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.2286(3) 0.1105(2) 0.44211(15) 0.0191(4) Uani 1 1 d . . . . .
H13 H 0.262339 0.030564 0.476820 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2886(3) 0.3524(2) 0.40649(15) 0.0202(5) Uani 1 1 d . . . . .
H22 H 0.362533 0.436244 0.417696 0.024 Uiso 1 1 calc R U . . .
C20 C 0.3155(3) 0.0769(2) 0.87351(15) 0.0174(4) Uani 1 1 d . . . . .
H20A H 0.208366 0.039190 0.822926 0.021 Uiso 1 1 calc R U . . .
H20B H 0.339126 0.013231 0.929896 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2970(3) 0.2231(2) 0.91860(15) 0.0181(4) Uani 1 1 d . . . . .
C24 C 0.5515(2) 0.3975(2) 0.85891(15) 0.0173(4) Uani 1 1 d . . . . .
H24A H 0.547783 0.489032 0.893626 0.021 Uiso 1 1 calc R U . . .
H24B H 0.641290 0.407706 0.822276 0.021 Uiso 1 1 calc R U . . .
C17 C 0.0151(3) 0.2224(2) 0.31986(16) 0.0230(5) Uani 1 1 d . . . . .
H17 H -0.093892 0.218188 0.273220 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1271(3) 0.3463(2) 0.33664(16) 0.0240(5) Uani 1 1 d . . . . .
H18 H 0.093541 0.425519 0.300849 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0668(3) 0.1049(2) 0.37315(15) 0.0219(5) Uani 1 1 d . . . . .
H16 H -0.008032 0.021694 0.362378 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1599(3) 0.2212(2) 0.97772(16) 0.0230(5) Uani 1 1 d . . . . .
H21A H 0.159696 0.314766 1.008568 0.035 Uiso 1 1 calc R U . . .
H21B H 0.183457 0.156608 1.032445 0.035 Uiso 1 1 calc R U . . .
H21C H 0.049238 0.191225 0.929735 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3172(3) 0.4677(2) 0.70943(16) 0.0221(5) Uani 1 1 d . . . . .
H23A H 0.395210 0.489438 0.666891 0.033 Uiso 1 1 calc R U . . .
H23B H 0.312290 0.551027 0.752216 0.033 Uiso 1 1 calc R U . . .
H23C H 0.204421 0.436520 0.664455 0.033 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 C1 1.839(2) . ?
P2 C8 1.875(2) . ?
P2 C10 1.886(2) . ?
C1 C2 1.414(3) . ?
C1 C15 1.400(3) . ?
C2 C3 1.391(3) . ?
C2 C12 1.499(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C8 C9 1.512(3) . ?
C8 O6 1.453(2) . ?
C8 C20 1.529(3) . ?
C7 C6 1.503(3) . ?
C7 O6 1.428(2) . ?
C7 O4 1.428(2) . ?
C7 C24 1.519(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C5 C15 1.379(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4 0.9300 . ?
O3 C10 1.457(2) . ?
O3 C11 1.433(2) . ?
O4 C11 1.425(2) . ?
C15 H15 0.9300 . ?
C10 C24 1.517(3) . ?
C10 C23 1.508(3) . ?
C12 C13 1.396(3) . ?
C12 C22 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C16 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C18 1.383(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C11 1.520(3) . ?
C11 C21 1.510(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C17 C16 1.385(3) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C1 P2 C8 106.00(9) . . ?
C1 P2 C10 103.94(9) . . ?
C8 P2 C10 92.54(9) . . ?
C2 C1 P2 118.61(15) . . ?
C15 C1 P2 123.59(15) . . ?
C15 C1 C2 117.80(17) . . ?
C1 C2 C12 123.43(17) . . ?
C3 C2 C1 119.10(18) . . ?
C3 C2 C12 117.48(17) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.88(18) . . ?
C4 C3 H3 119.1 . . ?
C9 C8 P2 111.16(13) . . ?
C9 C8 C20 112.51(16) . . ?
O6 C8 P2 116.19(12) . . ?
O6 C8 C9 106.37(15) . . ?
O6 C8 C20 106.87(15) . . ?
C20 C8 P2 103.81(13) . . ?
C6 C7 C24 113.16(16) . . ?
O6 C7 C6 106.56(15) . . ?
O6 C7 C24 112.15(15) . . ?
O4 C7 C6 107.00(15) . . ?
O4 C7 O6 110.05(15) . . ?
O4 C7 C24 107.79(15) . . ?
C4 C5 H5 120.3 . . ?
C15 C5 H5 120.3 . . ?
C15 C5 C4 119.47(19) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 C5 119.42(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C7 O6 C8 115.19(14) . . ?
C11 O3 C10 115.15(14) . . ?
C11 O4 C7 111.66(14) . . ?
C1 C15 H15 118.8 . . ?
C5 C15 C1 122.31(18) . . ?
C5 C15 H15 118.8 . . ?
O3 C10 P2 104.84(12) . . ?
O3 C10 C24 108.12(15) . . ?
O3 C10 C23 106.52(15) . . ?
C24 C10 P2 113.37(13) . . ?
C23 C10 P2 110.92(14) . . ?
C23 C10 C24 112.51(16) . . ?
C13 C12 C2 121.45(17) . . ?
C22 C12 C2 120.15(17) . . ?
C22 C12 C13 118.31(18) . . ?
C12 C13 H13 119.7 . . ?
C16 C13 C12 120.65(19) . . ?
C16 C13 H13 119.7 . . ?
C12 C22 H22 119.5 . . ?
C18 C22 C12 121.00(19) . . ?
C18 C22 H22 119.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C11 C20 C8 110.51(16) . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
O3 C11 C20 112.12(15) . . ?
O3 C11 C21 106.02(16) . . ?
O4 C11 O3 110.14(15) . . ?
O4 C11 C20 107.80(15) . . ?
O4 C11 C21 107.46(15) . . ?
C21 C11 C20 113.19(17) . . ?
C7 C24 H24A 109.4 . . ?
C7 C24 H24B 109.4 . . ?
C10 C24 C7 111.00(16) . . ?
C10 C24 H24A 109.4 . . ?
C10 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.44(19) . . ?
C22 C18 C17 120.09(19) . . ?
C22 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C16 C17 120.50(19) . . ?
C13 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 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
P2 C1 C2 C3 178.27(14) . . . . ?
P2 C1 C2 C12 -1.4(3) . . . . ?
P2 C1 C15 C5 -178.64(15) . . . . ?
P2 C8 O6 C7 61.13(18) . . . . ?
P2 C8 C20 C11 -69.66(17) . . . . ?
P2 C10 C24 C7 -63.92(18) . . . . ?
C1 P2 C8 C9 -66.55(15) . . . . ?
C1 P2 C8 O6 55.25(15) . . . . ?
C1 P2 C8 C20 172.25(12) . . . . ?
C1 P2 C10 O3 -172.89(11) . . . . ?
C1 P2 C10 C24 -55.18(15) . . . . ?
C1 P2 C10 C23 72.53(15) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C12 C13 -61.9(3) . . . . ?
C1 C2 C12 C22 121.6(2) . . . . ?
C2 C1 C15 C5 1.5(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C12 C13 C16 -177.09(18) . . . . ?
C2 C12 C22 C18 176.51(18) . . . . ?
C3 C2 C12 C13 118.4(2) . . . . ?
C3 C2 C12 C22 -58.1(2) . . . . ?
C8 P2 C1 C2 156.94(15) . . . . ?
C8 P2 C1 C15 -22.93(18) . . . . ?
C8 P2 C10 O3 -65.71(13) . . . . ?
C8 P2 C10 C24 51.99(14) . . . . ?
C8 P2 C10 C23 179.70(14) . . . . ?
C8 C20 C11 O3 62.8(2) . . . . ?
C8 C20 C11 O4 -58.63(19) . . . . ?
C8 C20 C11 C21 -177.35(16) . . . . ?
C7 O4 C11 O3 -61.09(19) . . . . ?
C7 O4 C11 C20 61.53(18) . . . . ?
C7 O4 C11 C21 -176.15(15) . . . . ?
C6 C7 O6 C8 173.45(15) . . . . ?
C6 C7 O4 C11 -176.00(15) . . . . ?
C6 C7 C24 C10 -175.86(16) . . . . ?
C9 C8 O6 C7 -174.56(15) . . . . ?
C9 C8 C20 C11 170.05(16) . . . . ?
C4 C5 C15 C1 -0.1(3) . . . . ?
O6 C8 C20 C11 53.67(19) . . . . ?
O6 C7 O4 C11 -60.60(19) . . . . ?
O6 C7 C24 C10 63.5(2) . . . . ?
O3 C10 C24 C7 51.9(2) . . . . ?
O4 C7 O6 C8 57.77(19) . . . . ?
O4 C7 C24 C10 -57.75(19) . . . . ?
C15 C1 C2 C3 -1.9(3) . . . . ?
C15 C1 C2 C12 178.45(17) . . . . ?
C15 C5 C4 C3 -0.9(3) . . . . ?
C10 P2 C1 C2 -106.24(16) . . . . ?
C10 P2 C1 C15 73.88(17) . . . . ?
C10 P2 C8 C9 -171.84(14) . . . . ?
C10 P2 C8 O6 -50.03(14) . . . . ?
C10 P2 C8 C20 66.96(13) . . . . ?
C10 O3 C11 O4 56.40(19) . . . . ?
C10 O3 C11 C20 -63.6(2) . . . . ?
C10 O3 C11 C21 172.36(15) . . . . ?
C12 C2 C3 C4 -179.37(17) . . . . ?
C12 C13 C16 C17 0.7(3) . . . . ?
C12 C22 C18 C17 0.5(3) . . . . ?
C13 C12 C22 C18 -0.1(3) . . . . ?
C22 C12 C13 C16 -0.5(3) . . . . ?
C20 C8 O6 C7 -54.15(19) . . . . ?
C11 O3 C10 P2 69.32(16) . . . . ?
C11 O3 C10 C24 -51.9(2) . . . . ?
C11 O3 C10 C23 -173.05(15) . . . . ?
C24 C7 O6 C8 -62.2(2) . . . . ?
C24 C7 O4 C11 61.99(19) . . . . ?
C18 C17 C16 C13 -0.3(3) . . . . ?
C16 C17 C18 C22 -0.4(3) . . . . ?
C23 C10 C24 C7 169.21(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20bv_l1_173k_solve_a
_database_code_depnum_ccdc_archive 'CCDC 2051924'
loop_
_audit_author_name
_audit_author_address
'Banale Vatsha'
;University of Johannesburg
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H23 P)'
_chemical_formula_sum            'C40 H46 P2'
_chemical_formula_weight         588.76
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.554(2)
_cell_length_b                   7.2220(11)
_cell_length_c                   31.176(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.878(5)
_cell_angle_gamma                90
_cell_volume                     3246.0(8)
_cell_formula_units_Z            72
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.639
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       Methanol
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            37990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.088
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5509
_reflns_number_total             6384
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.9667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00D(H00R), C00F(H00F), C00L(H00W), C00M(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00P(H00D,H00E), C00R(H00Z,H), C00S(H00,HA), C00T(H00H,H00I),
  C00W(H00K,H00L), C00X(H2,HB), C00Y(H3,HC), C00Z(H00N,H00O), C010(H01A,H01B),
 C014(H01C,H01D), C016(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C00B(H00P), C00C(H00C), C00E(H00S), C00G(H00G),
 C00I(H00T), C00J(H00J), C00K(H00V), C00N(H00X), C00O(H00Y), C00Q(H00Q),
 C00U(H00U), C00V(H1), C011(H011), C012(H012), C013(H013), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P001 P 0.50168(3) 0.03968(6) 0.86234(2) 0.02232(11) Uani 1 1 d . . . . .
P002 P 0.74894(3) 0.54921(6) 0.57603(2) 0.02360(11) Uani 1 1 d . . . . .
C003 C 0.54315(11) -0.0718(2) 0.81547(5) 0.0195(3) Uani 1 1 d . . . . .
C004 C 0.63000(11) 0.4881(2) 0.64113(5) 0.0209(3) Uani 1 1 d . . . . .
C005 C 0.61097(11) -0.2104(2) 0.82346(6) 0.0249(4) Uani 1 1 d . . . . .
H005 H 0.629696 -0.248243 0.851821 0.030 Uiso 1 1 calc R U . . .
C006 C 0.47955(11) 0.3240(2) 0.77820(5) 0.0229(3) Uani 1 1 d . . . . .
H006 H 0.527721 0.333785 0.800996 0.028 Uiso 1 1 calc R U . . .
C007 C 0.45799(11) 0.1517(2) 0.75939(5) 0.0206(3) Uani 1 1 d . . . . .
C008 C 0.70988(11) 0.4341(2) 0.62303(5) 0.0208(3) Uani 1 1 d . . . . .
C009 C 0.56989(11) 0.6482(2) 0.62538(5) 0.0218(3) Uani 1 1 d . . . . .
C00A C 0.51747(11) -0.0123(2) 0.77219(5) 0.0198(3) Uani 1 1 d . . . . .
C00B C 0.60852(12) 0.8233(2) 0.62142(5) 0.0263(4) Uani 1 1 d . . . . .
H00P H 0.672618 0.837532 0.626202 0.032 Uiso 1 1 calc R U . . .
C00C C 0.65078(12) -0.2924(2) 0.79033(6) 0.0289(4) Uani 1 1 d . . . . .
H00C H 0.696324 -0.382441 0.796555 0.035 Uiso 1 1 calc R U . . .
C00D C 0.64898(12) 0.5403(2) 0.53192(5) 0.0262(4) Uani 1 1 d . . . . .
H00R H 0.601726 0.625911 0.539712 0.031 Uiso 1 1 calc R U . . .
C00E C 0.76705(12) 0.2972(2) 0.64485(5) 0.0269(4) Uani 1 1 d . . . . .
H00S H 0.820705 0.262134 0.633852 0.032 Uiso 1 1 calc R U . . .
C00F C 0.37296(12) 0.0381(2) 0.85093(5) 0.0262(4) Uani 1 1 d . . . . .
H00F H 0.354957 0.127343 0.827609 0.031 Uiso 1 1 calc R U . . .
C00G C 0.43030(12) 0.4810(2) 0.76346(6) 0.0287(4) Uani 1 1 d . . . . .
H00G H 0.445498 0.594968 0.776434 0.034 Uiso 1 1 calc R U . . .
C00H C 0.45752(12) -0.3276(2) 0.88754(6) 0.0280(4) Uani 1 1 d . . . . .
H00A H 0.460259 -0.411851 0.911921 0.034 Uiso 1 1 calc R U . . .
H00B H 0.492953 -0.383316 0.866714 0.034 Uiso 1 1 calc R U . . .
C00I C 0.60830(12) 0.3960(2) 0.67799(5) 0.0250(4) Uani 1 1 d . . . . .
H00T H 0.553765 0.426129 0.688822 0.030 Uiso 1 1 calc R U . . .
C00J C 0.55635(12) -0.1028(2) 0.73918(5) 0.0247(4) Uani 1 1 d . . . . .
H00J H 0.536994 -0.069690 0.710536 0.030 Uiso 1 1 calc R U . . .
C00K C 0.74600(13) 0.2130(2) 0.68218(6) 0.0299(4) Uani 1 1 d . . . . .
H00V H 0.785695 0.124222 0.696107 0.036 Uiso 1 1 calc R U . . .
C00L C 0.81519(12) 0.3672(3) 0.55120(6) 0.0307(4) Uani 1 1 d . . . . .
H00W H 0.871863 0.343033 0.571257 0.037 Uiso 1 1 calc R U . . .
C00M C 0.50610(12) -0.1470(2) 0.90368(5) 0.0259(4) Uani 1 1 d . . . . .
H00M H 0.571577 -0.176145 0.912930 0.031 Uiso 1 1 calc R U . . .
C00N C 0.66588(13) 0.2612(2) 0.69875(5) 0.0290(4) Uani 1 1 d . . . . .
H00X H 0.650810 0.203696 0.723551 0.035 Uiso 1 1 calc R U . . .
C00O C 0.47323(12) 0.6317(3) 0.61856(6) 0.0313(4) Uani 1 1 d . . . . .
H00Y H 0.445835 0.516779 0.621330 0.038 Uiso 1 1 calc R U . . .
C00P C 0.33249(12) -0.1506(3) 0.83544(6) 0.0301(4) Uani 1 1 d . . . . .
H00D H 0.265537 -0.138862 0.829730 0.036 Uiso 1 1 calc R U . . .
H00E H 0.354217 -0.179958 0.808176 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.62243(12) -0.2395(2) 0.74790(6) 0.0285(4) Uani 1 1 d . . . . .
H00Q H 0.647803 -0.295849 0.725408 0.034 Uiso 1 1 calc R U . . .
C00R C 0.60423(12) 0.3481(3) 0.52617(6) 0.0312(4) Uani 1 1 d . . . . .
H00Z H 0.578609 0.318011 0.552440 0.037 Uiso 1 1 calc R U . . .
H H 0.552785 0.355386 0.502895 0.037 Uiso 1 1 calc R U . . .
C00S C 0.76418(13) 0.1823(3) 0.54278(6) 0.0333(4) Uani 1 1 d . . . . .
H00 H 0.758693 0.126061 0.570572 0.040 Uiso 1 1 calc R U . . .
HA H 0.802741 0.101256 0.527982 0.040 Uiso 1 1 calc R U . . .
C00T C 0.35581(12) -0.3143(3) 0.86643(6) 0.0316(4) Uani 1 1 d . . . . .
H00H H 0.339785 -0.428004 0.850596 0.038 Uiso 1 1 calc R U . . .
H00I H 0.316865 -0.306314 0.889241 0.038 Uiso 1 1 calc R U . . .
C00U C 0.38545(13) 0.1418(3) 0.72500(6) 0.0351(4) Uani 1 1 d . . . . .
H00U H 0.369961 0.028384 0.711851 0.042 Uiso 1 1 calc R U . . .
C00V C 0.55271(14) 0.9762(3) 0.61047(6) 0.0354(4) Uani 1 1 d . . . . .
H1 H 0.579525 1.091826 0.607825 0.042 Uiso 1 1 calc R U . . .
C00W C 0.46811(14) -0.0559(3) 0.94241(6) 0.0349(4) Uani 1 1 d . . . . .
H00K H 0.475536 -0.142508 0.966421 0.042 Uiso 1 1 calc R U . . .
H00L H 0.505771 0.051886 0.951240 0.042 Uiso 1 1 calc R U . . .
C00X C 0.66695(14) 0.1877(3) 0.51623(6) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.674101 0.193195 0.485775 0.040 Uiso 1 1 calc R U . . .
HB H 0.635648 0.072334 0.520925 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.68489(15) 0.6191(3) 0.49114(6) 0.0374(5) Uani 1 1 d . . . . .
H3 H 0.633434 0.623251 0.467822 0.045 Uiso 1 1 calc R U . . .
HC H 0.705101 0.745548 0.497191 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.36612(15) 0.0045(3) 0.93420(6) 0.0378(5) Uani 1 1 d . . . . .
H00N H 0.353010 0.079565 0.958446 0.045 Uiso 1 1 calc R U . . .
H00O H 0.327369 -0.105039 0.933355 0.045 Uiso 1 1 calc R U . . .
C010 C 0.33872(14) 0.1149(3) 0.89223(6) 0.0366(5) Uani 1 1 d . . . . .
H01A H 0.362150 0.240073 0.896867 0.044 Uiso 1 1 calc R U . . .
H01B H 0.271577 0.122530 0.886957 0.044 Uiso 1 1 calc R U . . .
C011 C 0.41772(14) 0.7864(3) 0.60765(7) 0.0423(5) Uani 1 1 d . . . . .
H011 H 0.353519 0.773942 0.603164 0.051 Uiso 1 1 calc R U . . .
C012 C 0.35861(13) 0.4688(3) 0.72952(7) 0.0389(5) Uani 1 1 d . . . . .
H012 H 0.325494 0.574192 0.719662 0.047 Uiso 1 1 calc R U . . .
C013 C 0.33648(14) 0.2991(3) 0.71034(7) 0.0464(5) Uani 1 1 d . . . . .
H013 H 0.288438 0.290419 0.687457 0.056 Uiso 1 1 calc R U . . .
C014 C 0.84438(14) 0.4598(3) 0.51045(7) 0.0418(5) Uani 1 1 d . . . . .
H01C H 0.879335 0.570930 0.519334 0.050 Uiso 1 1 calc R U . . .
H01D H 0.885653 0.376221 0.497964 0.050 Uiso 1 1 calc R U . . .
C015 C 0.45718(15) 0.9575(3) 0.60346(7) 0.0428(5) Uani 1 1 d . . . . .
H015 H 0.419814 1.060122 0.595952 0.051 Uiso 1 1 calc R U . . .
C016 C 0.76464(16) 0.5123(3) 0.47519(6) 0.0414(5) Uani 1 1 d . . . . .
H01E H 0.789515 0.586917 0.453605 0.050 Uiso 1 1 calc R U . . .
H01F H 0.739802 0.399891 0.461051 0.050 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
P001 C003 1.8410(16) . ?
P001 C00F 1.8583(18) . ?
P001 C00M 1.8600(17) . ?
P002 C008 1.8411(17) . ?
P002 C00D 1.8611(17) . ?
P002 C00L 1.8604(18) . ?
C003 C005 1.404(2) . ?
C003 C00A 1.417(2) . ?
C004 C008 1.415(2) . ?
C004 C009 1.492(2) . ?
C004 C00I 1.401(2) . ?
C005 H005 0.9300 . ?
C005 C00C 1.384(2) . ?
C006 H006 0.9300 . ?
C006 C007 1.393(2) . ?
C006 C00G 1.386(2) . ?
C007 C00A 1.489(2) . ?
C007 C00U 1.400(2) . ?
C008 C00E 1.406(2) . ?
C009 C00B 1.397(2) . ?
C009 C00O 1.399(2) . ?
C00A C00J 1.402(2) . ?
C00B H00P 0.9300 . ?
C00B C00V 1.386(2) . ?
C00C H00C 0.9300 . ?
C00C C00Q 1.384(3) . ?
C00D H00R 0.9800 . ?
C00D C00R 1.533(2) . ?
C00D C00Y 1.548(2) . ?
C00E H00S 0.9300 . ?
C00E C00K 1.384(2) . ?
C00F H00F 0.9800 . ?
C00F C00P 1.536(3) . ?
C00F C010 1.546(2) . ?
C00G H00G 0.9300 . ?
C00G C012 1.383(3) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C00M 1.535(2) . ?
C00H C00T 1.538(2) . ?
C00I H00T 0.9300 . ?
C00I C00N 1.386(2) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.379(2) . ?
C00K H00V 0.9300 . ?
C00K C00N 1.383(3) . ?
C00L H00W 0.9800 . ?
C00L C00S 1.533(3) . ?
C00L C014 1.546(3) . ?
C00M H00M 0.9800 . ?
C00M C00W 1.543(2) . ?
C00N H00X 0.9300 . ?
C00O H00Y 0.9300 . ?
C00O C011 1.393(3) . ?
C00P H00D 0.9700 . ?
C00P H00E 0.9700 . ?
C00P C00T 1.535(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00Z 0.9700 . ?
C00R H 0.9700 . ?
C00R C00X 1.533(3) . ?
C00S H00 0.9700 . ?
C00S HA 0.9700 . ?
C00S C00X 1.539(3) . ?
C00T H00H 0.9700 . ?
C00T H00I 0.9700 . ?
C00U H00U 0.9300 . ?
C00U C013 1.384(3) . ?
C00V H1 0.9300 . ?
C00V C015 1.384(3) . ?
C00W H00K 0.9700 . ?
C00W H00L 0.9700 . ?
C00W C00Z 1.535(3) . ?
C00X H2 0.9700 . ?
C00X HB 0.9700 . ?
C00Y H3 0.9700 . ?
C00Y HC 0.9700 . ?
C00Y C016 1.532(3) . ?
C00Z H00N 0.9700 . ?
C00Z H00O 0.9700 . ?
C00Z C010 1.537(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H011 0.9300 . ?
C011 C015 1.376(3) . ?
C012 H012 0.9300 . ?
C012 C013 1.383(3) . ?
C013 H013 0.9300 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C014 C016 1.533(3) . ?
C015 H015 0.9300 . ?
C016 H01E 0.9700 . ?
C016 H01F 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
C003 P001 C00F 106.08(8) . . ?
C003 P001 C00M 104.42(8) . . ?
C00F P001 C00M 93.81(8) . . ?
C008 P002 C00D 106.08(8) . . ?
C008 P002 C00L 104.25(8) . . ?
C00L P002 C00D 93.74(8) . . ?
C005 C003 P001 118.04(12) . . ?
C005 C003 C00A 118.19(14) . . ?
C00A C003 P001 123.44(12) . . ?
C008 C004 C009 124.02(14) . . ?
C00I C004 C008 119.09(15) . . ?
C00I C004 C009 116.74(14) . . ?
C003 C005 H005 119.0 . . ?
C00C C005 C003 121.92(16) . . ?
C00C C005 H005 119.0 . . ?
C007 C006 H006 119.5 . . ?
C00G C006 H006 119.5 . . ?
C00G C006 C007 121.00(16) . . ?
C006 C007 C00A 120.58(14) . . ?
C006 C007 C00U 118.07(15) . . ?
C00U C007 C00A 120.98(15) . . ?
C004 C008 P002 123.57(12) . . ?
C00E C008 P002 118.41(12) . . ?
C00E C008 C004 117.71(15) . . ?
C00B C009 C004 120.39(15) . . ?
C00B C009 C00O 118.18(16) . . ?
C00O C009 C004 121.10(15) . . ?
C003 C00A C007 124.34(14) . . ?
C00J C00A C003 118.51(15) . . ?
C00J C00A C007 116.92(14) . . ?
C009 C00B H00P 119.5 . . ?
C00V C00B C009 120.94(17) . . ?
C00V C00B H00P 119.5 . . ?
C005 C00C H00C 120.2 . . ?
C005 C00C C00Q 119.63(16) . . ?
C00Q C00C H00C 120.2 . . ?
P002 C00D H00R 107.4 . . ?
C00R C00D P002 113.22(12) . . ?
C00R C00D H00R 107.4 . . ?
C00R C00D C00Y 115.00(15) . . ?
C00Y C00D P002 106.05(13) . . ?
C00Y C00D H00R 107.4 . . ?
C008 C00E H00S 119.0 . . ?
C00K C00E C008 122.08(16) . . ?
C00K C00E H00S 119.0 . . ?
P001 C00F H00F 107.3 . . ?
C00P C00F P001 113.50(12) . . ?
C00P C00F H00F 107.3 . . ?
C00P C00F C010 115.26(15) . . ?
C010 C00F P001 105.66(13) . . ?
C010 C00F H00F 107.3 . . ?
C006 C00G H00G 119.9 . . ?
C012 C00G C006 120.20(17) . . ?
C012 C00G H00G 119.9 . . ?
H00A C00H H00B 107.2 . . ?
C00M C00H H00A 108.0 . . ?
C00M C00H H00B 108.0 . . ?
C00M C00H C00T 117.37(15) . . ?
C00T C00H H00A 108.0 . . ?
C00T C00H H00B 108.0 . . ?
C004 C00I H00T 119.1 . . ?
C00N C00I C004 121.79(16) . . ?
C00N C00I H00T 119.1 . . ?
C00A C00J H00J 119.0 . . ?
C00Q C00J C00A 121.98(16) . . ?
C00Q C00J H00J 119.0 . . ?
C00E C00K H00V 120.0 . . ?
C00N C00K C00E 119.92(16) . . ?
C00N C00K H00V 120.0 . . ?
P002 C00L H00W 107.4 . . ?
C00S C00L P002 114.86(12) . . ?
C00S C00L H00W 107.4 . . ?
C00S C00L C014 114.66(15) . . ?
C014 C00L P002 104.65(13) . . ?
C014 C00L H00W 107.4 . . ?
P001 C00M H00M 107.4 . . ?
C00H C00M P001 114.72(11) . . ?
C00H C00M H00M 107.4 . . ?
C00H C00M C00W 114.87(15) . . ?
C00W C00M P001 104.54(12) . . ?
C00W C00M H00M 107.4 . . ?
C00I C00N H00X 120.4 . . ?
C00K C00N C00I 119.28(16) . . ?
C00K C00N H00X 120.4 . . ?
C009 C00O H00Y 119.8 . . ?
C011 C00O C009 120.43(18) . . ?
C011 C00O H00Y 119.8 . . ?
C00F C00P H00D 108.2 . . ?
C00F C00P H00E 108.2 . . ?
H00D C00P H00E 107.4 . . ?
C00T C00P C00F 116.31(15) . . ?
C00T C00P H00D 108.2 . . ?
C00T C00P H00E 108.2 . . ?
C00C C00Q H00Q 120.2 . . ?
C00J C00Q C00C 119.64(16) . . ?
C00J C00Q H00Q 120.2 . . ?
C00D C00R H00Z 108.1 . . ?
C00D C00R H 108.1 . . ?
H00Z C00R H 107.3 . . ?
C00X C00R C00D 116.92(15) . . ?
C00X C00R H00Z 108.1 . . ?
C00X C00R H 108.1 . . ?
C00L C00S H00 108.0 . . ?
C00L C00S HA 108.0 . . ?
C00L C00S C00X 117.26(15) . . ?
H00 C00S HA 107.2 . . ?
C00X C00S H00 108.0 . . ?
C00X C00S HA 108.0 . . ?
C00H C00T H00H 108.3 . . ?
C00H C00T H00I 108.3 . . ?
C00P C00T C00H 115.74(15) . . ?
C00P C00T H00H 108.3 . . ?
C00P C00T H00I 108.3 . . ?
H00H C00T H00I 107.4 . . ?
C007 C00U H00U 119.6 . . ?
C013 C00U C007 120.76(18) . . ?
C013 C00U H00U 119.6 . . ?
C00B C00V H1 119.9 . . ?
C015 C00V C00B 120.22(19) . . ?
C015 C00V H1 119.9 . . ?
C00M C00W H00K 108.4 . . ?
C00M C00W H00L 108.4 . . ?
H00K C00W H00L 107.4 . . ?
C00Z C00W C00M 115.65(15) . . ?
C00Z C00W H00K 108.4 . . ?
C00Z C00W H00L 108.4 . . ?
C00R C00X C00S 116.08(15) . . ?
C00R C00X H2 108.3 . . ?
C00R C00X HB 108.3 . . ?
C00S C00X H2 108.3 . . ?
C00S C00X HB 108.3 . . ?
H2 C00X HB 107.4 . . ?
C00D C00Y H3 108.3 . . ?
C00D C00Y HC 108.3 . . ?
H3 C00Y HC 107.4 . . ?
C016 C00Y C00D 115.95(16) . . ?
C016 C00Y H3 108.3 . . ?
C016 C00Y HC 108.3 . . ?
C00W C00Z H00N 108.5 . . ?
C00W C00Z H00O 108.5 . . ?
C00W C00Z C010 114.94(15) . . ?
H00N C00Z H00O 107.5 . . ?
C010 C00Z H00N 108.5 . . ?
C010 C00Z H00O 108.5 . . ?
C00F C010 H01A 108.2 . . ?
C00F C010 H01B 108.1 . . ?
C00Z C010 C00F 116.57(15) . . ?
C00Z C010 H01A 108.1 . . ?
C00Z C010 H01B 108.2 . . ?
H01A C010 H01B 107.3 . . ?
C00O C011 H011 119.8 . . ?
C015 C011 C00O 120.50(18) . . ?
C015 C011 H011 119.8 . . ?
C00G C012 H012 120.2 . . ?
C013 C012 C00G 119.59(18) . . ?
C013 C012 H012 120.2 . . ?
C00U C013 H013 119.8 . . ?
C012 C013 C00U 120.37(18) . . ?
C012 C013 H013 119.8 . . ?
C00L C014 H01C 108.4 . . ?
C00L C014 H01D 108.4 . . ?
H01C C014 H01D 107.5 . . ?
C016 C014 C00L 115.47(16) . . ?
C016 C014 H01C 108.4 . . ?
C016 C014 H01D 108.4 . . ?
C00V C015 H015 120.1 . . ?
C011 C015 C00V 119.73(18) . . ?
C011 C015 H015 120.1 . . ?
C00Y C016 C014 115.13(16) . . ?
C00Y C016 H01E 108.5 . . ?
C00Y C016 H01F 108.5 . . ?
C014 C016 H01E 108.5 . . ?
C014 C016 H01F 108.5 . . ?
H01E C016 H01F 107.5 . . ?

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
P001 C003 C005 C00C -175.40(13) . . . . ?
P001 C003 C00A C007 3.1(2) . . . . ?
P001 C003 C00A C00J 177.40(12) . . . . ?
P001 C00F C00P C00T 59.07(18) . . . . ?
P001 C00F C010 C00Z -61.0(2) . . . . ?
P001 C00M C00W C00Z 64.81(18) . . . . ?
P002 C008 C00E C00K 175.47(13) . . . . ?
P002 C00D C00R C00X -58.36(18) . . . . ?
P002 C00D C00Y C016 61.37(19) . . . . ?
P002 C00L C00S C00X 53.7(2) . . . . ?
P002 C00L C014 C016 -64.95(19) . . . . ?
C003 P001 C00F C00P 47.57(13) . . . . ?
C003 P001 C00F C010 174.80(11) . . . . ?
C003 P001 C00M C00H -51.36(14) . . . . ?
C003 P001 C00M C00W -178.07(11) . . . . ?
C003 C005 C00C C00Q -1.1(3) . . . . ?
C003 C00A C00J C00Q -3.9(2) . . . . ?
C004 C008 C00E C00K 1.6(2) . . . . ?
C004 C009 C00B C00V -174.34(15) . . . . ?
C004 C009 C00O C011 174.15(16) . . . . ?
C004 C00I C00N C00K -1.4(3) . . . . ?
C005 C003 C00A C007 -170.20(14) . . . . ?
C005 C003 C00A C00J 4.1(2) . . . . ?
C005 C00C C00Q C00J 1.5(3) . . . . ?
C006 C007 C00A C003 52.6(2) . . . . ?
C006 C007 C00A C00J -121.83(17) . . . . ?
C006 C007 C00U C013 -0.3(3) . . . . ?
C006 C00G C012 C013 -0.1(3) . . . . ?
C007 C006 C00G C012 -0.2(3) . . . . ?
C007 C00A C00J C00Q 170.87(15) . . . . ?
C007 C00U C013 C012 0.0(3) . . . . ?
C008 P002 C00D C00R -47.41(14) . . . . ?
C008 P002 C00D C00Y -174.43(11) . . . . ?
C008 P002 C00L C00S 50.80(15) . . . . ?
C008 P002 C00L C014 177.41(12) . . . . ?
C008 C004 C009 C00B -52.9(2) . . . . ?
C008 C004 C009 C00O 133.79(17) . . . . ?
C008 C004 C00I C00N 4.0(2) . . . . ?
C008 C00E C00K C00N 0.9(3) . . . . ?
C009 C004 C008 P002 -2.2(2) . . . . ?
C009 C004 C008 C00E 171.31(15) . . . . ?
C009 C004 C00I C00N -171.64(15) . . . . ?
C009 C00B C00V C015 0.3(3) . . . . ?
C009 C00O C011 C015 0.0(3) . . . . ?
C00A C003 C005 C00C -1.8(2) . . . . ?
C00A C007 C00U C013 -173.29(18) . . . . ?
C00A C00J C00Q C00C 1.1(3) . . . . ?
C00B C009 C00O C011 0.7(2) . . . . ?
C00B C00V C015 C011 0.4(3) . . . . ?
C00D P002 C008 C004 -55.74(15) . . . . ?
C00D P002 C008 C00E 130.80(13) . . . . ?
C00D P002 C00L C00S -56.84(14) . . . . ?
C00D P002 C00L C014 69.78(13) . . . . ?
C00D C00R C00X C00S 43.2(2) . . . . ?
C00D C00Y C016 C014 -46.7(2) . . . . ?
C00E C00K C00N C00I -1.1(3) . . . . ?
C00F P001 C003 C005 -131.79(13) . . . . ?
C00F P001 C003 C00A 54.94(15) . . . . ?
C00F P001 C00M C00H 56.32(13) . . . . ?
C00F P001 C00M C00W -70.38(13) . . . . ?
C00F C00P C00T C00H -44.5(2) . . . . ?
C00G C006 C007 C00A 173.40(15) . . . . ?
C00G C006 C007 C00U 0.3(2) . . . . ?
C00G C012 C013 C00U 0.2(3) . . . . ?
C00H C00M C00W C00Z -61.8(2) . . . . ?
C00I C004 C008 P002 -177.49(12) . . . . ?
C00I C004 C008 C00E -4.0(2) . . . . ?
C00I C004 C009 C00B 122.49(17) . . . . ?
C00I C004 C009 C00O -50.8(2) . . . . ?
C00L P002 C008 C004 -153.98(14) . . . . ?
C00L P002 C008 C00E 32.56(15) . . . . ?
C00L P002 C00D C00R 58.59(14) . . . . ?
C00L P002 C00D C00Y -68.43(13) . . . . ?
C00L C00S C00X C00R -40.5(2) . . . . ?
C00L C014 C016 C00Y 48.9(2) . . . . ?
C00M P001 C003 C005 -33.42(14) . . . . ?
C00M P001 C003 C00A 153.31(13) . . . . ?
C00M P001 C00F C00P -58.63(13) . . . . ?
C00M P001 C00F C010 68.61(13) . . . . ?
C00M C00H C00T C00P 41.9(2) . . . . ?
C00M C00W C00Z C010 -47.8(2) . . . . ?
C00O C009 C00B C00V -0.8(2) . . . . ?
C00O C011 C015 C00V -0.5(3) . . . . ?
C00P C00F C010 C00Z 65.2(2) . . . . ?
C00R C00D C00Y C016 -64.6(2) . . . . ?
C00S C00L C014 C016 61.8(2) . . . . ?
C00T C00H C00M P001 -54.01(18) . . . . ?
C00T C00H C00M C00W 67.2(2) . . . . ?
C00U C007 C00A C003 -134.56(18) . . . . ?
C00U C007 C00A C00J 51.0(2) . . . . ?
C00W C00Z C010 C00F 45.7(3) . . . . ?
C00Y C00D C00R C00X 63.8(2) . . . . ?
C010 C00F C00P C00T -63.0(2) . . . . ?
C014 C00L C00S C00X -67.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_20jl_cgdavephos_rt_solve_a
_database_code_depnum_ccdc_archive 'CCDC 2051945'
loop_
_audit_author_name
_audit_author_address
'Banale Vatsha'
;University of Johannesburg
South Africa
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
N,N-dimethyl-2'-((1R,3S,5S,7R)-1,3,5,7-tetramethyl-2,4,6-trioxa-8-phosphaadamantan-8-yl)-[1,1'-biphenyl]-2-amine
_chemical_formula_moiety         'C24 H30 N O3 P'
_chemical_formula_sum            'C24 H30 N O3 P'
_chemical_formula_weight         411.20
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.219(2)
_cell_length_b                   8.4649(8)
_cell_length_c                   24.795(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.975(2)
_cell_angle_gamma                90
_cell_volume                     4550.3(8)
_cell_formula_units_Z            60
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9540.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_preparation       THF/Acetone
_exptl_crystal_recrystallization_method 'At 0^oC for 48 h'
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.281
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.259
_diffrn_reflns_theta_min         1.759
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3906
_reflns_number_total             4612
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0971
_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
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00E(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C00G(H00E,H00F,H00G), C00L(H00H,H00I,H00J), C00O(H00K,H00L,H00M), C00P(H00N,
 H00O,H00P), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P1 P 0.64173(2) 0.68770(4) 0.62599(2) 0.03353(11) Uani 1 1 d . . . . .
O1 O 0.68796(5) 0.45751(12) 0.58063(5) 0.0465(3) Uani 1 1 d . . . . .
O2 O 0.67802(5) 0.58179(13) 0.49329(4) 0.0462(3) Uani 1 1 d . . . . .
N2 N 0.64950(7) 0.89841(18) 0.73681(6) 0.0607(4) Uani 1 1 d . . . . .
O3 O 0.62972(4) 0.80213(11) 0.51541(4) 0.0368(2) Uani 1 1 d . . . . .
C1 C 0.52371(6) 0.83286(18) 0.56505(6) 0.0425(3) Uani 1 1 d . . . . .
H1 H 0.537426 0.854058 0.534858 0.051 Uiso 1 1 calc R U . . .
C00B C 0.72974(6) 0.72223(18) 0.58024(6) 0.0390(3) Uani 1 1 d . . . . .
H00A H 0.751442 0.786234 0.561194 0.047 Uiso 1 1 calc R U . . .
H00B H 0.755904 0.711360 0.620524 0.047 Uiso 1 1 calc R U . . .
C00D C 0.71661(6) 0.56052(18) 0.55221(6) 0.0428(3) Uani 1 1 d . . . . .
C00E C 0.58795(7) 0.53893(18) 0.51610(7) 0.0452(3) Uani 1 1 d . . . . .
H00C H 0.548879 0.584421 0.514063 0.054 Uiso 1 1 calc R U . . .
H00D H 0.579481 0.440034 0.494942 0.054 Uiso 1 1 calc R U . . .
C00F C 0.62028(6) 0.65100(18) 0.48849(6) 0.0419(3) Uani 1 1 d . . . . .
C00G C 0.67769(7) 0.97579(18) 0.59289(7) 0.0490(4) Uani 1 1 d . . . . .
H00E H 0.638505 1.020270 0.589485 0.074 Uiso 1 1 calc R U . . .
H00F H 0.694100 1.031514 0.567876 0.074 Uiso 1 1 calc R U . . .
H00G H 0.705661 0.985024 0.632112 0.074 Uiso 1 1 calc R U . . .
C00L C 0.60253(9) 0.3737(2) 0.60444(9) 0.0613(5) Uani 1 1 d . . . . .
H00H H 0.630911 0.351813 0.642719 0.092 Uiso 1 1 calc R U . . .
H00I H 0.597713 0.281031 0.580886 0.092 Uiso 1 1 calc R U . . .
H00J H 0.563293 0.403202 0.606119 0.092 Uiso 1 1 calc R U . . .
C00O C 0.77412(8) 0.4760(2) 0.55273(8) 0.0614(5) Uani 1 1 d . . . . .
H00K H 0.800887 0.458054 0.591937 0.092 Uiso 1 1 calc R U . . .
H00L H 0.795050 0.539607 0.533444 0.092 Uiso 1 1 calc R U . . .
H00M H 0.762957 0.376506 0.533152 0.092 Uiso 1 1 calc R U . . .
C00P C 0.58528(8) 0.6802(3) 0.42507(7) 0.0614(5) Uani 1 1 d . . . . .
H00N H 0.609594 0.745371 0.409721 0.092 Uiso 1 1 calc R U . . .
H00O H 0.547100 0.732603 0.420279 0.092 Uiso 1 1 calc R U . . .
H00P H 0.576906 0.581151 0.404875 0.092 Uiso 1 1 calc R U . . .
C2 C 0.46456(7) 0.8750(2) 0.55966(7) 0.0541(4) Uani 1 1 d . . . . .
H2 H 0.439157 0.926456 0.526564 0.065 Uiso 1 1 calc R U . . .
C3 C 0.44325(8) 0.8405(2) 0.60347(8) 0.0635(5) Uani 1 1 d . . . . .
H3 H 0.402753 0.864211 0.599245 0.076 Uiso 1 1 calc R U . . .
C4 C 0.48168(7) 0.7711(2) 0.65332(7) 0.0549(4) Uani 1 1 d . . . . .
H4 H 0.466954 0.748722 0.682772 0.066 Uiso 1 1 calc R U . . .
C5 C 0.54247(6) 0.73357(17) 0.66059(6) 0.0383(3) Uani 1 1 d . . . . .
C005 C 0.66950(6) 0.80371(16) 0.57590(5) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.58282(6) 0.66749(17) 0.71733(6) 0.0394(3) Uani 1 1 d . . . . .
C7 C 0.56839(8) 0.5221(2) 0.73466(7) 0.0501(4) Uani 1 1 d . . . . .
H7 H 0.534225 0.467287 0.710396 0.060 Uiso 1 1 calc R U . . .
C8 C 0.60359(9) 0.4564(2) 0.78725(8) 0.0633(5) Uani 1 1 d . . . . .
H8 H 0.593246 0.358482 0.798155 0.076 Uiso 1 1 calc R U . . .
C9 C 0.65376(9) 0.5371(3) 0.82300(8) 0.0685(6) Uani 1 1 d . . . . .
H9 H 0.677506 0.493884 0.858492 0.082 Uiso 1 1 calc R U . . .
C009 C 0.62724(6) 0.50748(17) 0.57858(7) 0.0411(3) Uani 1 1 d . . . . .
C10 C 0.66934(8) 0.6813(3) 0.80691(7) 0.0613(5) Uani 1 1 d . . . . .
H10 H 0.703917 0.733973 0.831519 0.074 Uiso 1 1 calc R U . . .
C11 C 0.63425(7) 0.7503(2) 0.75429(6) 0.0464(4) Uani 1 1 d . . . . .
C13 C 0.71441(11) 0.9442(3) 0.76211(10) 0.0963(8) Uani 1 1 d . . . . .
H13A H 0.724817 0.965522 0.802521 0.145 Uiso 1 1 calc R U . . .
H13B H 0.721242 1.037341 0.743128 0.145 Uiso 1 1 calc R U . . .
H13C H 0.739771 0.859847 0.757285 0.145 Uiso 1 1 calc R U . . .
C15 C 0.56351(6) 0.75911(16) 0.61482(6) 0.0340(3) Uani 1 1 d . . . . .
C14 C 0.60790(14) 1.0249(3) 0.73687(13) 0.1052(9) Uani 1 1 d . . . . .
H14A H 0.566156 0.991650 0.716740 0.158 Uiso 1 1 calc R U . . .
H14B H 0.616735 1.115691 0.717938 0.158 Uiso 1 1 calc R U . . .
H14C H 0.613128 1.051658 0.775971 0.158 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 C005 1.8698(14) . ?
P1 C009 1.8813(15) . ?
P1 C15 1.8385(13) . ?
O1 C00D 1.4266(18) . ?
O1 C009 1.4553(16) . ?
O2 C00D 1.4256(18) . ?
O2 C00F 1.4285(17) . ?
N2 C11 1.413(2) . ?
N2 C13 1.462(3) . ?
N2 C14 1.443(3) . ?
O3 C00F 1.4231(17) . ?
O3 C005 1.4530(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(2) . ?
C1 C15 1.3964(19) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00B C00D 1.516(2) . ?
C00B C005 1.5282(18) . ?
C00D C00O 1.511(2) . ?
C00E H00C 0.9700 . ?
C00E H00D 0.9700 . ?
C00E C00F 1.517(2) . ?
C00E C009 1.514(2) . ?
C00F C00P 1.510(2) . ?
C00G H00E 0.9600 . ?
C00G H00F 0.9600 . ?
C00G H00G 0.9600 . ?
C00G C005 1.509(2) . ?
C00L H00H 0.9600 . ?
C00L H00I 0.9600 . ?
C00L H00J 0.9600 . ?
C00L C009 1.512(2) . ?
C00O H00K 0.9600 . ?
C00O H00L 0.9600 . ?
C00O H00M 0.9600 . ?
C00P H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.377(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3942(19) . ?
C5 C6 1.4921(19) . ?
C5 C15 1.4036(18) . ?
C6 C7 1.384(2) . ?
C6 C11 1.405(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
C005 P1 C009 92.17(6) . . ?
C15 P1 C005 106.51(6) . . ?
C15 P1 C009 103.09(6) . . ?
C00D O1 C009 114.98(10) . . ?
C00D O2 C00F 111.34(10) . . ?
C11 N2 C13 115.90(17) . . ?
C11 N2 C14 114.67(17) . . ?
C14 N2 C13 113.0(2) . . ?
C00F O3 C005 115.25(10) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C15 121.51(14) . . ?
C15 C1 H1 119.2 . . ?
H00A C00B H00B 108.1 . . ?
C00D C00B H00A 109.6 . . ?
C00D C00B H00B 109.6 . . ?
C00D C00B C005 110.27(11) . . ?
C005 C00B H00A 109.6 . . ?
C005 C00B H00B 109.6 . . ?
O1 C00D C00B 112.23(11) . . ?
O1 C00D C00O 105.85(13) . . ?
O2 C00D O1 110.50(12) . . ?
O2 C00D C00B 107.77(12) . . ?
O2 C00D C00O 107.33(12) . . ?
C00O C00D C00B 113.07(13) . . ?
H00C C00E H00D 108.0 . . ?
C00F C00E H00C 109.4 . . ?
C00F C00E H00D 109.4 . . ?
C009 C00E H00C 109.4 . . ?
C009 C00E H00D 109.4 . . ?
C009 C00E C00F 110.95(11) . . ?
O2 C00F C00E 107.90(12) . . ?
O2 C00F C00P 107.04(12) . . ?
O3 C00F O2 110.32(11) . . ?
O3 C00F C00E 111.63(11) . . ?
O3 C00F C00P 106.05(13) . . ?
C00P C00F C00E 113.81(13) . . ?
H00E C00G H00F 109.5 . . ?
H00E C00G H00G 109.5 . . ?
H00F C00G H00G 109.5 . . ?
C005 C00G H00E 109.5 . . ?
C005 C00G H00F 109.5 . . ?
C005 C00G H00G 109.5 . . ?
H00H C00L H00I 109.5 . . ?
H00H C00L H00J 109.5 . . ?
H00I C00L H00J 109.5 . . ?
C009 C00L H00H 109.5 . . ?
C009 C00L H00I 109.5 . . ?
C009 C00L H00J 109.5 . . ?
C00D C00O H00K 109.5 . . ?
C00D C00O H00L 109.5 . . ?
C00D C00O H00M 109.5 . . ?
H00K C00O H00L 109.5 . . ?
H00K C00O H00M 109.5 . . ?
H00L C00O H00M 109.5 . . ?
C00F C00P H00N 109.5 . . ?
C00F C00P H00O 109.5 . . ?
C00F C00P H00P 109.5 . . ?
H00N C00P H00O 109.5 . . ?
H00N C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.72(15) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.03(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.09(14) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.18(13) . . ?
C4 C5 C15 119.31(13) . . ?
C15 C5 C6 122.50(12) . . ?
O3 C005 P1 115.97(8) . . ?
O3 C005 C00B 107.23(10) . . ?
O3 C005 C00G 105.49(11) . . ?
C00B C005 P1 103.93(9) . . ?
C00G C005 P1 111.12(10) . . ?
C00G C005 C00B 113.28(12) . . ?
C7 C6 C5 119.08(14) . . ?
C7 C6 C11 119.01(14) . . ?
C11 C6 C5 121.89(13) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.53(17) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.28(18) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.51(17) . . ?
C10 C9 H9 119.7 . . ?
O1 C009 P1 105.05(9) . . ?
O1 C009 C00E 107.96(11) . . ?
O1 C009 C00L 106.10(12) . . ?
C00E C009 P1 113.84(10) . . ?
C00L C009 P1 110.65(11) . . ?
C00L C009 C00E 112.62(14) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.17(18) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 N2 119.38(14) . . ?
C10 C11 N2 122.12(16) . . ?
C10 C11 C6 118.49(16) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 C15 P1 125.85(10) . . ?
C1 C15 C5 118.14(12) . . ?
C5 C15 P1 116.00(10) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C1 C2 C3 C4 3.0(3) . . . . ?
C00D O1 C009 P1 -69.44(13) . . . . ?
C00D O1 C009 C00E 52.37(16) . . . . ?
C00D O1 C009 C00L 173.32(13) . . . . ?
C00D O2 C00F O3 60.65(15) . . . . ?
C00D O2 C00F C00E -61.54(14) . . . . ?
C00D O2 C00F C00P 175.59(13) . . . . ?
C00D C00B C005 P1 69.85(12) . . . . ?
C00D C00B C005 O3 -53.47(14) . . . . ?
C00D C00B C005 C00G -169.43(12) . . . . ?
C00F O2 C00D O1 60.82(15) . . . . ?
C00F O2 C00D C00B -62.14(14) . . . . ?
C00F O2 C00D C00O 175.79(13) . . . . ?
C00F O3 C005 P1 -62.20(13) . . . . ?
C00F O3 C005 C00B 53.35(14) . . . . ?
C00F O3 C005 C00G 174.37(11) . . . . ?
C00F C00E C009 P1 63.85(14) . . . . ?
C00F C00E C009 O1 -52.36(15) . . . . ?
C00F C00E C009 C00L -169.15(12) . . . . ?
C2 C1 C15 P1 176.58(13) . . . . ?
C2 C1 C15 C5 -2.3(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 176.27(17) . . . . ?
C3 C4 C5 C15 -3.6(3) . . . . ?
C4 C5 C6 C7 64.36(19) . . . . ?
C4 C5 C6 C11 -114.14(17) . . . . ?
C4 C5 C15 P1 -174.11(13) . . . . ?
C4 C5 C15 C1 4.8(2) . . . . ?
C5 C6 C7 C8 -178.92(14) . . . . ?
C5 C6 C11 N2 -1.8(2) . . . . ?
C5 C6 C11 C10 179.33(13) . . . . ?
C005 P1 C009 O1 65.89(9) . . . . ?
C005 P1 C009 C00E -52.00(10) . . . . ?
C005 P1 C009 C00L 179.98(11) . . . . ?
C005 P1 C15 C1 23.67(15) . . . . ?
C005 P1 C15 C5 -157.47(11) . . . . ?
C005 O3 C00F O2 -57.06(14) . . . . ?
C005 O3 C00F C00E 62.91(14) . . . . ?
C005 O3 C00F C00P -172.62(11) . . . . ?
C005 C00B C00D O1 -62.77(15) . . . . ?
C005 C00B C00D O2 59.12(14) . . . . ?
C005 C00B C00D C00O 177.57(12) . . . . ?
C6 C5 C15 P1 5.98(19) . . . . ?
C6 C5 C15 C1 -175.07(14) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C7 C6 C11 N2 179.69(14) . . . . ?
C7 C6 C11 C10 0.8(2) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 N2 -179.88(16) . . . . ?
C9 C10 C11 C6 -1.1(2) . . . . ?
C009 P1 C005 O3 50.25(10) . . . . ?
C009 P1 C005 C00B -67.15(9) . . . . ?
C009 P1 C005 C00G 170.69(10) . . . . ?
C009 P1 C15 C1 -72.61(14) . . . . ?
C009 P1 C15 C5 106.24(12) . . . . ?
C009 O1 C00D O2 -56.71(15) . . . . ?
C009 O1 C00D C00B 63.61(16) . . . . ?
C009 O1 C00D C00O -172.61(13) . . . . ?
C009 C00E C00F O2 57.99(15) . . . . ?
C009 C00E C00F O3 -63.39(15) . . . . ?
C009 C00E C00F C00P 176.61(13) . . . . ?
C11 C6 C7 C8 -0.4(2) . . . . ?
C13 N2 C11 C6 -153.70(16) . . . . ?
C13 N2 C11 C10 25.1(2) . . . . ?
C15 P1 C005 O3 -54.08(11) . . . . ?
C15 P1 C005 C00B -171.48(9) . . . . ?
C15 P1 C005 C00G 66.35(11) . . . . ?
C15 P1 C009 O1 173.40(9) . . . . ?
C15 P1 C009 C00E 55.51(11) . . . . ?
C15 P1 C009 C00L -72.51(12) . . . . ?
C15 C1 C2 C3 -1.7(3) . . . . ?
C15 C5 C6 C7 -115.73(16) . . . . ?
C15 C5 C6 C11 65.8(2) . . . . ?
C14 N2 C11 C6 71.8(2) . . . . ?
C14 N2 C11 C10 -109.4(2) . . . . ?

_olex2_submission_original_sample_id JerryPhos
_olex2_submission_special_instructions 'No special instructions were received'
