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

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

data_mwt-2-171-9
_database_code_depnum_ccdc_archive 'CCDC 2156623'
loop_
_audit_author_name
_audit_author_address
'Ma Wentao'
;HubeiUniversity,Wuhan,China
China
;
_audit_update_record             
;
2022-03-05 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'ethyl 3-(8-(diphenylphosphaneyl)naphthalen-1-yl)propanoate'
_chemical_formula_moiety         '0.095(C27 H25 O2 P)'
_chemical_formula_sum            'C27 H25 O2 P1'
_chemical_formula_weight         39.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P O'
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                   9.3822(3)
_cell_length_b                   10.1224(4)
_cell_length_c                   13.1212(4)
_cell_angle_alpha                68.499(3)
_cell_angle_beta                 79.973(3)
_cell_angle_gamma                73.741(3)
_cell_volume                     1109.47(7)
_cell_formula_units_Z            21
_cell_measurement_reflns_used    8550
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.3550
_cell_measurement_theta_min      3.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_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  0.0446
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.938
_diffrn_reflns_theta_min         3.632
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     77.00 123.00   0.50    0.05    --  112.45 150.00-149.00   92
  2  ω    105.00 147.00   0.50    0.05    --  112.45 111.00 -90.00   84
  3  ω    150.00 177.00   0.50    0.05    --  112.45 111.00 -90.00   54
  4  ω    102.00 176.00   0.50    0.05    --  112.45 111.00 150.00  148
  5  ω    103.00 129.00   0.50    0.05    --  112.45 122.00  48.00   52
  6  ω    -49.00 -24.00   0.50    0.05    --    0.00 122.00  48.00   50
  7  ω    -75.00 -50.00   0.50    0.05    --  -37.97 122.00  48.00   50
  8  ω   -125.00 -36.00   0.50    0.05    --  -98.50 178.00-120.00  178
  9  ω    -87.00 -16.00   0.50    0.05    --  -98.50 111.00-180.00  142
 10  ω    -94.00 -68.00   0.50    0.05    --  -37.97 150.00-149.00   52
 11  ω    -74.00 -49.00   0.50    0.05    --    0.00 150.00-149.00   50
 12  ω    -55.00 -26.00   0.50    0.05    --  -98.50 150.00-149.00   58
 13  ω    -91.00 -59.00   0.50    0.05    --  -98.50 150.00-149.00   64
 14  ω    -87.00 -25.00   0.50    0.05    --  -98.50 111.00  30.00  124
 15  ω    -58.00 -19.00   0.50    0.05    --  -98.50 111.00 120.00   78
 16  ω   -177.00-129.00   0.50    0.05    --  -98.50 -45.00 -30.00   96
 17  ω     34.00 100.00   0.50    0.05    --  112.45-111.00   0.00  132
 18  ω     81.00 114.00   0.50    0.05    --  112.45-111.00 -90.00   66
 19  ω     32.00  74.00   0.50    0.05    --  112.45-111.00 -90.00   84
 20  ω     38.00  64.00   0.50    0.05    --  112.45 -94.00-150.00   52
 21  ω     81.00 106.00   0.50    0.05    --  112.45 -94.00-150.00   50
 22  ω     36.00  85.00   0.50    0.05    --  112.45-122.00 -32.00   98
 23  ω     94.00 119.00   0.50    0.05    --  112.45-122.00 -32.00   50
 24  ω     62.00 105.00   0.50    0.05    --  112.45 -94.00  90.00   86
 25  ω     83.00 130.00   0.50    0.05    --  112.45-150.00 165.00   94
 26  ω     40.00  65.00   0.50    0.05    --   37.97-122.00 -32.00   50
 27  ω     76.00 105.00   0.50    0.05    --   37.97-150.00 165.00   58
 28  ω     49.00  84.00   0.50    0.05    --   37.97 -99.00-180.00   70
 29  ω     -4.00  44.00   0.50    0.05    --   37.97 -99.00-180.00   96
 30  ω   -170.00 -80.00   0.50    0.05    --  -98.50 -94.00 -90.00  180
 31  ω   -148.00-123.00   0.50    0.05    --  -98.50-122.00 -32.00   50
 32  ω   -119.00 -75.00   0.50    0.05    --  -37.97-122.00 -32.00   88
 33  ω   -107.00 -58.00   0.50    0.05    --  -37.97-150.00 165.00   98
 34  ω   -128.00-103.00   0.50    0.05    --  -98.50-150.00 165.00   50
 35  ω   -165.00-124.00   0.50    0.05    --  -98.50 -61.00  30.00   82
 36  ω    -87.00  -8.00   0.50    0.05    --  -37.97 -57.00-180.00  158
 37  ω      9.00 111.00   0.50    0.05    --   37.97  57.00  90.00  204
 38  ω    119.00 178.00   0.50    0.05    --  112.45  61.00 -30.00  118
 39  ω     36.00  67.00   0.50    0.05    --  112.45 -77.00 120.00   62
 40  ω   -113.00 -12.00   0.50    0.05    --  -37.97 -77.00 -30.00  202
 41  ω   -173.00 -55.00   0.50    0.05    --  -98.50 -30.00 -90.00  236
 42  ω    -98.00 -68.00   0.50    0.05    --  -98.50 -45.00 -30.00   60
 43  ω   -109.00 -66.00   0.50    0.05    --  -98.50 -61.00  30.00   86
 44  ω     80.00 134.00   0.50    0.05    --  112.45 -77.00 120.00  108
 45  ω    -58.00 -32.00   0.50    0.05    --  -98.50 122.00  48.00   52
 46  ω    141.00 167.00   0.50    0.05    --  112.45  61.00 -60.00   52
 47  ω    110.00 136.00   0.50    0.05    --  112.45  61.00 -60.00   52
 48  ω    112.00 137.00   0.50    0.05    --  112.45 122.00  48.00   50
 49  ω   -119.00 -94.00   0.50    0.05    --  -37.97-122.00 -32.00   50
 50  ω   -104.00 -79.00   0.50    0.05    --  -98.50-150.00 165.00   50
 51  ω    -48.00  -9.00   0.50    0.05    --  -37.97 -57.00  90.00   78
 52  ω    -74.00  -4.00   0.50    0.05    --  -37.97 -77.00  60.00  140
 53  ω   -115.00 -89.00   0.50    0.05    --  -37.97 -77.00  60.00   52
 54  ω   -105.00 -79.00   0.50    0.05    --  -37.97 -57.00-120.00   52
 55  ω    -65.00  -8.00   0.50    0.05    --  -37.97 -57.00-120.00  114
 56  ω    -75.00 -46.00   0.50    0.05    --  -37.97 178.00 -90.00   58
 57  ω   -124.00 -82.00   0.50    0.05    --  -37.97 178.00 -90.00   84
 58  ω    -91.00 -65.00   0.50    0.05    --  -37.97 -57.00  90.00   52
 59  ω     75.00 105.00   0.50    0.05    --   37.97  77.00 -90.00   60
 60  ω     61.00 110.00   0.50    0.05    --   37.97 178.00  90.00   98
 61  ω     -8.00  28.00   0.50    0.05    --   37.97  95.00  15.75   72
 62  ω     32.00  58.00   0.50    0.05    --   37.97  57.00-180.00   52
 63  ω      0.00  53.00   0.50    0.05    --   37.97  77.00 -90.00  106
 64  ω     64.00 112.00   0.50    0.05    --   37.97  57.00-180.00   96
 65  ω     62.00 110.00   0.50    0.05    --   37.97 178.00 -30.00   96
 66  ω   -164.00 -60.00   0.50    0.05    --  -98.50 -77.00-150.00  208
 67  ω   -166.00-140.00   0.50    0.05    --  -98.50 -74.00 -72.27   52
 68  ω   -124.00 -63.00   0.50    0.05    --  -98.50 -70.00 107.70  122
 69  ω    -96.00 -60.00   0.50    0.05    --  -98.50 -77.00   0.00   72
 70  ω   -142.00 -65.00   0.50    0.05    --  -98.50 -66.00  57.22  154
 71  ω   -171.00-145.00   0.50    0.05    --  -98.50 -74.00-107.82   52
 72  ω   -100.00 -60.00   0.50    0.05    --  -98.50 -77.00-120.00   80
 73  ω   -168.00-143.00   0.50    0.05    --  -98.50 -75.00 169.16   50
 74  ω   -163.00-137.00   0.50    0.05    --  -98.50 -70.00 107.70   52
 75  ω   -109.00 -60.00   0.50    0.05    --  -98.50 -78.00 109.77   98
 76  ω    -86.00 -60.00   0.50    0.05    --  -98.50 -77.00 -90.00   52
 77  ω   -141.00 -60.00   0.50    0.05    --  -98.50 -79.00  85.38  162
 78  ω    -88.00 -58.00   0.50    0.05    --  -98.50 -83.00 -48.77   60
 79  ω   -100.00 -58.00   0.50    0.05    --  -98.50 -83.00  -7.50   84
 80  ω    -93.00 -61.00   0.50    0.05    --  -98.50 -78.00 -30.92   64
 81  ω    -86.00 -61.00   0.50    0.05    --  -98.50 -74.00-107.82   50
 82  ω   -112.00 -60.00   0.50    0.05    --  -98.50 -79.00  26.23  104
 83  ω   -101.00 -61.00   0.50    0.05    --  -98.50 -76.00  40.15   80
 84  ω    -98.00 -64.00   0.50    0.05    --  -98.50 -71.00 147.15   68
 85  ω    -84.00 -59.00   0.50    0.05    --  -98.50 -80.00-168.56   50
 86  ω   -150.00-124.00   0.50    0.05    --  -98.50 -71.00 147.15   52
 87  ω   -134.00-101.00   0.50    0.05    --  -98.50 -77.00 137.38   66
 88  ω    -95.00 -60.00   0.50    0.05    --  -98.50 -77.00 137.38   70
 89  ω    -85.00 -60.00   0.50    0.05    --  -98.50 -79.00  60.52   50
 90  ω    -90.00 -64.00   0.50    0.05    --  -98.50 -71.00 -89.31   52
 91  ω   -142.00-117.00   0.50    0.05    --  -98.50 -61.00-180.00   50
 92  ω   -116.00 -67.00   0.50    0.05    --  -98.50 -61.00-180.00   98
 93  ω   -101.00 -60.00   0.50    0.05    --  -98.50 -77.00-134.78   82
 94  ω   -120.00 -62.00   0.50    0.05    --  -98.50 -74.00 -72.27  116
 95  ω    -95.00 -63.00   0.50    0.05    --  -98.50 -75.00 169.16   64
 96  ω    -85.00 -60.00   0.50    0.05    --  -98.50 -77.00  90.00   50
 97  ω   -139.00-108.00   0.50    0.05    --  -98.50 -74.00-107.82   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091010000
_diffrn_orient_matrix_UB_12      0.0821942000
_diffrn_orient_matrix_UB_13      -0.1247974000
_diffrn_orient_matrix_UB_21      -0.0769153000
_diffrn_orient_matrix_UB_22      -0.1053872000
_diffrn_orient_matrix_UB_23      -0.0171672000
_diffrn_orient_matrix_UB_31      -0.1531172000
_diffrn_orient_matrix_UB_32      0.1023332000
_diffrn_orient_matrix_UB_33      0.0125609000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3937
_reflns_number_total             4302
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1089
_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:
 C00A(H00A,H00B), C00D(H00D,H00E), C00T(H00U,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00E(H00F), C00F(H00G), C00G(H00H), C00H(H00I), C00I(H00J),
 C00J(H00K), C00K(H00L), C00L(H00M), C00M(H00N), C00N(H00O), C00O(H00P),
 C00P(H00Q), C00Q(H00R), C00R(H00S), C00S(H00T)
2.c Idealised Me refined as rotating group:
 C00U(H00W,H00X,H00Y)
;
_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
P001 P 0.40879(4) 0.69813(4) 0.71360(3) 0.02438(12) Uani 1 1 d . . . . .
O002 O 0.33086(14) 0.37314(12) 1.00453(9) 0.0363(3) Uani 1 1 d . . . . .
O003 O 0.16338(15) 0.41116(13) 0.88841(12) 0.0472(3) Uani 1 1 d . . . . .
C004 C 0.32232(15) 0.74558(16) 0.58573(12) 0.0243(3) Uani 1 1 d . . . . .
C005 C 0.20414(17) 1.08085(16) 0.79251(12) 0.0271(3) Uani 1 1 d . . . . .
C006 C 0.22178(16) 0.93933(15) 0.78486(11) 0.0245(3) Uani 1 1 d . . . . .
C007 C 0.60686(16) 0.67196(15) 0.66658(12) 0.0254(3) Uani 1 1 d . . . . .
C008 C 0.22126(17) 0.45596(16) 0.93949(12) 0.0277(3) Uani 1 1 d . . . . .
C009 C 0.09596(17) 0.87357(16) 0.82606(12) 0.0260(3) Uani 1 1 d . . . . .
C00A C 0.09876(16) 0.71837(16) 0.83899(12) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.147700 0.697314 0.773318 0.032 Uiso 1 1 calc R U . . .
H00B H -0.002451 0.707031 0.847965 0.032 Uiso 1 1 calc R U . . .
C00B C 0.47480(17) 0.95264(17) 0.70542(12) 0.0285(3) Uani 1 1 d . . . . .
H00C H 0.566186 0.911555 0.675510 0.034 Uiso 1 1 calc R U . . .
C00C C 0.36401(16) 0.87622(15) 0.73613(11) 0.0243(3) Uani 1 1 d . . . . .
C00D C 0.18188(17) 0.61024(16) 0.93924(12) 0.0278(3) Uani 1 1 d . . . . .
H00D H 0.272362 0.638529 0.939568 0.033 Uiso 1 1 calc R U . . .
H00E H 0.120003 0.615326 1.005738 0.033 Uiso 1 1 calc R U . . .
C00E C 0.32247(19) 1.15308(17) 0.75830(12) 0.0303(3) Uani 1 1 d . . . . .
H00F H 0.308641 1.244813 0.764026 0.036 Uiso 1 1 calc R U . . .
C00F C 0.23926(17) 0.88432(17) 0.53039(13) 0.0291(3) Uani 1 1 d . . . . .
H00G H 0.229600 0.961034 0.555964 0.035 Uiso 1 1 calc R U . . .
C00G C 0.33597(17) 0.63214(18) 0.54532(13) 0.0303(3) Uani 1 1 d . . . . .
H00H H 0.390148 0.538789 0.581858 0.036 Uiso 1 1 calc R U . . .
C00H C 0.66314(17) 0.72687(17) 0.55783(13) 0.0296(3) Uani 1 1 d . . . . .
H00I H 0.597926 0.781529 0.503312 0.035 Uiso 1 1 calc R U . . .
C00I C 0.45616(18) 1.08899(17) 0.71715(13) 0.0308(3) Uani 1 1 d . . . . .
H00J H 0.534627 1.135191 0.696938 0.037 Uiso 1 1 calc R U . . .
C00J C 0.70666(18) 0.58906(16) 0.74737(13) 0.0296(3) Uani 1 1 d . . . . .
H00K H 0.670590 0.549861 0.819956 0.036 Uiso 1 1 calc R U . . .
C00K C 0.06774(18) 1.15335(17) 0.83540(13) 0.0317(3) Uani 1 1 d . . . . .
H00L H 0.058797 1.245222 0.839364 0.038 Uiso 1 1 calc R U . . .
C00L C 0.18547(18) 0.7955(2) 0.39786(14) 0.0368(4) Uani 1 1 d . . . . .
H00M H 0.139090 0.811992 0.335734 0.044 Uiso 1 1 calc R U . . .
C00M C 0.81552(18) 0.70067(18) 0.53030(14) 0.0343(4) Uani 1 1 d . . . . .
H00N H 0.852070 0.736879 0.457458 0.041 Uiso 1 1 calc R U . . .
C00N C -0.04950(19) 1.08982(19) 0.87060(14) 0.0355(4) Uani 1 1 d . . . . .
H00O H -0.139201 1.138087 0.897566 0.043 Uiso 1 1 calc R U . . .
C00O C 0.17066(18) 0.90870(19) 0.43703(13) 0.0345(4) Uani 1 1 d . . . . .
H00P H 0.114725 1.001360 0.400906 0.041 Uiso 1 1 calc R U . . .
C00P C 0.26946(19) 0.65756(19) 0.45123(14) 0.0352(4) Uani 1 1 d . . . . .
H00Q H 0.281251 0.581982 0.423974 0.042 Uiso 1 1 calc R U . . .
C00Q C -0.03348(18) 0.95008(18) 0.86575(13) 0.0319(3) Uani 1 1 d . . . . .
H00R H -0.114289 0.907103 0.890564 0.038 Uiso 1 1 calc R U . . .
C00R C 0.91353(18) 0.62041(19) 0.61143(15) 0.0370(4) Uani 1 1 d . . . . .
H00S H 1.015750 0.603786 0.593082 0.044 Uiso 1 1 calc R U . . .
C00S C 0.85889(18) 0.56504(18) 0.71987(14) 0.0353(4) Uani 1 1 d . . . . .
H00T H 0.924588 0.511659 0.774240 0.042 Uiso 1 1 calc R U . . .
C00T C 0.3881(2) 0.22251(18) 1.00899(15) 0.0399(4) Uani 1 1 d . . . . .
H00U H 0.322336 0.195612 0.974495 0.048 Uiso 1 1 calc R U . . .
H00V H 0.392872 0.158371 1.084904 0.048 Uiso 1 1 calc R U . . .
C00U C 0.5389(2) 0.2065(3) 0.9508(3) 0.0652(7) Uani 1 1 d . . . . .
H00W H 0.532855 0.267720 0.875121 0.098 Uiso 1 1 calc R U . . .
H00X H 0.578570 0.106484 0.955054 0.098 Uiso 1 1 calc R U . . .
H00Y H 0.602875 0.234988 0.984463 0.098 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 C004 1.8355(15) . ?
P001 C007 1.8300(15) . ?
P001 C00C 1.8539(15) . ?
O002 C008 1.3368(19) . ?
O002 C00T 1.450(2) . ?
O003 C008 1.1989(19) . ?
C004 C00F 1.394(2) . ?
C004 C00G 1.399(2) . ?
C005 C006 1.434(2) . ?
C005 C00E 1.417(2) . ?
C005 C00K 1.421(2) . ?
C006 C009 1.443(2) . ?
C006 C00C 1.457(2) . ?
C007 C00H 1.394(2) . ?
C007 C00J 1.399(2) . ?
C008 C00D 1.500(2) . ?
C009 C00A 1.510(2) . ?
C009 C00Q 1.376(2) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00D 1.536(2) . ?
C00B H00C 0.9300 . ?
C00B C00C 1.385(2) . ?
C00B C00I 1.404(2) . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00E H00F 0.9300 . ?
C00E C00I 1.360(2) . ?
C00F H00G 0.9300 . ?
C00F C00O 1.393(2) . ?
C00G H00H 0.9300 . ?
C00G C00P 1.387(2) . ?
C00H H00I 0.9300 . ?
C00H C00M 1.387(2) . ?
C00I H00J 0.9300 . ?
C00J H00K 0.9300 . ?
C00J C00S 1.386(2) . ?
C00K H00L 0.9300 . ?
C00K C00N 1.356(2) . ?
C00L H00M 0.9300 . ?
C00L C00O 1.383(2) . ?
C00L C00P 1.386(3) . ?
C00M H00N 0.9300 . ?
C00M C00R 1.388(2) . ?
C00N H00O 0.9300 . ?
C00N C00Q 1.404(2) . ?
C00O H00P 0.9300 . ?
C00P H00Q 0.9300 . ?
C00Q H00R 0.9300 . ?
C00R H00S 0.9300 . ?
C00R C00S 1.387(3) . ?
C00S H00T 0.9300 . ?
C00T H00U 0.9700 . ?
C00T H00V 0.9700 . ?
C00T C00U 1.482(3) . ?
C00U H00W 0.9600 . ?
C00U H00X 0.9600 . ?
C00U H00Y 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
C004 P001 C00C 102.40(6) . . ?
C007 P001 C004 101.87(7) . . ?
C007 P001 C00C 103.07(7) . . ?
C008 O002 C00T 118.01(12) . . ?
C00F C004 P001 124.25(11) . . ?
C00F C004 C00G 118.76(14) . . ?
C00G C004 P001 116.93(11) . . ?
C00E C005 C006 121.22(14) . . ?
C00E C005 C00K 117.56(14) . . ?
C00K C005 C006 121.22(14) . . ?
C005 C006 C009 116.50(13) . . ?
C005 C006 C00C 117.13(13) . . ?
C009 C006 C00C 126.37(13) . . ?
C00H C007 P001 124.87(11) . . ?
C00H C007 C00J 118.91(14) . . ?
C00J C007 P001 116.22(12) . . ?
O002 C008 C00D 111.10(13) . . ?
O003 C008 O002 123.73(14) . . ?
O003 C008 C00D 125.17(14) . . ?
C006 C009 C00A 124.54(13) . . ?
C00Q C009 C006 119.39(14) . . ?
C00Q C009 C00A 115.83(13) . . ?
C009 C00A H00A 109.5 . . ?
C009 C00A H00B 109.5 . . ?
C009 C00A C00D 110.58(12) . . ?
H00A C00A H00B 108.1 . . ?
C00D C00A H00A 109.5 . . ?
C00D C00A H00B 109.5 . . ?
C00C C00B H00C 118.3 . . ?
C00C C00B C00I 123.32(14) . . ?
C00I C00B H00C 118.3 . . ?
C006 C00C P001 124.47(11) . . ?
C00B C00C P001 117.19(11) . . ?
C00B C00C C006 118.33(13) . . ?
C008 C00D C00A 112.41(12) . . ?
C008 C00D H00D 109.1 . . ?
C008 C00D H00E 109.1 . . ?
C00A C00D H00D 109.1 . . ?
C00A C00D H00E 109.1 . . ?
H00D C00D H00E 107.9 . . ?
C005 C00E H00F 119.8 . . ?
C00I C00E C005 120.38(14) . . ?
C00I C00E H00F 119.8 . . ?
C004 C00F H00G 119.8 . . ?
C00O C00F C004 120.39(15) . . ?
C00O C00F H00G 119.8 . . ?
C004 C00G H00H 119.7 . . ?
C00P C00G C004 120.62(15) . . ?
C00P C00G H00H 119.7 . . ?
C007 C00H H00I 119.7 . . ?
C00M C00H C007 120.55(14) . . ?
C00M C00H H00I 119.7 . . ?
C00B C00I H00J 120.2 . . ?
C00E C00I C00B 119.52(14) . . ?
C00E C00I H00J 120.2 . . ?
C007 C00J H00K 119.8 . . ?
C00S C00J C007 120.39(15) . . ?
C00S C00J H00K 119.8 . . ?
C005 C00K H00L 119.7 . . ?
C00N C00K C005 120.61(15) . . ?
C00N C00K H00L 119.7 . . ?
C00O C00L H00M 120.0 . . ?
C00O C00L C00P 119.97(15) . . ?
C00P C00L H00M 120.0 . . ?
C00H C00M H00N 120.0 . . ?
C00H C00M C00R 120.03(15) . . ?
C00R C00M H00N 120.0 . . ?
C00K C00N H00O 120.5 . . ?
C00K C00N C00Q 119.01(15) . . ?
C00Q C00N H00O 120.5 . . ?
C00F C00O H00P 119.9 . . ?
C00L C00O C00F 120.20(16) . . ?
C00L C00O H00P 119.9 . . ?
C00G C00P H00Q 120.0 . . ?
C00L C00P C00G 120.04(15) . . ?
C00L C00P H00Q 120.0 . . ?
C009 C00Q C00N 123.22(15) . . ?
C009 C00Q H00R 118.4 . . ?
C00N C00Q H00R 118.4 . . ?
C00M C00R H00S 120.0 . . ?
C00S C00R C00M 119.95(15) . . ?
C00S C00R H00S 120.0 . . ?
C00J C00S C00R 120.15(15) . . ?
C00J C00S H00T 119.9 . . ?
C00R C00S H00T 119.9 . . ?
O002 C00T H00U 109.9 . . ?
O002 C00T H00V 109.9 . . ?
O002 C00T C00U 108.99(15) . . ?
H00U C00T H00V 108.3 . . ?
C00U C00T H00U 109.9 . . ?
C00U C00T H00V 109.9 . . ?
C00T C00U H00W 109.5 . . ?
C00T C00U H00X 109.5 . . ?
C00T C00U H00Y 109.5 . . ?
H00W C00U H00X 109.5 . . ?
H00W C00U H00Y 109.5 . . ?
H00X C00U H00Y 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
P001 C004 C00F C00O -176.44(12) . . . . ?
P001 C004 C00G C00P 177.74(12) . . . . ?
P001 C007 C00H C00M -179.80(12) . . . . ?
P001 C007 C00J C00S -179.11(12) . . . . ?
O002 C008 C00D C00A 160.23(13) . . . . ?
O003 C008 C00D C00A -19.6(2) . . . . ?
C004 P001 C007 C00H 19.87(15) . . . . ?
C004 P001 C007 C00J -159.49(11) . . . . ?
C004 P001 C00C C006 81.01(12) . . . . ?
C004 P001 C00C C00B -99.79(12) . . . . ?
C004 C00F C00O C00L -0.5(2) . . . . ?
C004 C00G C00P C00L -1.6(2) . . . . ?
C005 C006 C009 C00A -171.71(13) . . . . ?
C005 C006 C009 C00Q 2.4(2) . . . . ?
C005 C006 C00C P001 -177.75(10) . . . . ?
C005 C006 C00C C00B 3.1(2) . . . . ?
C005 C00E C00I C00B 2.0(2) . . . . ?
C005 C00K C00N C00Q 1.0(2) . . . . ?
C006 C005 C00E C00I 0.0(2) . . . . ?
C006 C005 C00K C00N 0.2(2) . . . . ?
C006 C009 C00A C00D 75.04(17) . . . . ?
C006 C009 C00Q C00N -1.4(2) . . . . ?
C007 P001 C004 C00F -109.43(13) . . . . ?
C007 P001 C004 C00G 73.70(12) . . . . ?
C007 P001 C00C C006 -173.49(12) . . . . ?
C007 P001 C00C C00B 5.71(13) . . . . ?
C007 C00H C00M C00R -0.6(2) . . . . ?
C007 C00J C00S C00R -1.4(2) . . . . ?
C008 O002 C00T C00U 108.13(18) . . . . ?
C009 C006 C00C P001 2.0(2) . . . . ?
C009 C006 C00C C00B -177.19(14) . . . . ?
C009 C00A C00D C008 -165.56(12) . . . . ?
C00A C009 C00Q C00N 173.29(14) . . . . ?
C00C P001 C004 C00F -3.00(14) . . . . ?
C00C P001 C004 C00G -179.87(11) . . . . ?
C00C P001 C007 C00H -86.04(14) . . . . ?
C00C P001 C007 C00J 94.60(12) . . . . ?
C00C C006 C009 C00A 8.5(2) . . . . ?
C00C C006 C009 C00Q -177.31(14) . . . . ?
C00C C00B C00I C00E -1.5(2) . . . . ?
C00E C005 C006 C009 177.63(13) . . . . ?
C00E C005 C006 C00C -2.6(2) . . . . ?
C00E C005 C00K C00N -179.36(15) . . . . ?
C00F C004 C00G C00P 0.7(2) . . . . ?
C00G C004 C00F C00O 0.4(2) . . . . ?
C00H C007 C00J C00S 1.5(2) . . . . ?
C00H C00M C00R C00S 0.7(3) . . . . ?
C00I C00B C00C P001 179.64(12) . . . . ?
C00I C00B C00C C006 -1.1(2) . . . . ?
C00J C007 C00H C00M -0.5(2) . . . . ?
C00K C005 C006 C009 -1.9(2) . . . . ?
C00K C005 C006 C00C 177.87(13) . . . . ?
C00K C005 C00E C00I 179.59(14) . . . . ?
C00K C00N C00Q C009 -0.4(3) . . . . ?
C00M C00R C00S C00J 0.3(3) . . . . ?
C00O C00L C00P C00G 1.4(2) . . . . ?
C00P C00L C00O C00F -0.4(2) . . . . ?
C00Q C009 C00A C00D -99.29(15) . . . . ?
C00T O002 C008 O003 3.3(2) . . . . ?
C00T O002 C008 C00D -176.54(13) . . . . ?

_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 2.653
_oxdiff_exptl_absorpt_empirical_full_min 0.718
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
