# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_12276
_database_code_depnum_ccdc_archive 'CCDC 2314408'
_audit_update_record             
;
2023-12-14 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H23 O2 P'
_chemical_formula_sum            'C35 H23 O2 P'
_chemical_formula_weight         506.50
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.9969(4)
_cell_length_b                   11.5978(5)
_cell_length_c                   26.9058(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2495.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.6370
_cell_measurement_theta_min      3.7330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_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  0.0429
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8060
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.976
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  55.00   1.00   60.00    --   -5.67  57.00-180.00   36
  2  ω    -32.00   1.00   1.00   60.00    --   -5.67  57.00-180.00   33
  3  ω    -10.00  44.00   1.00   60.00    --    6.29  38.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0514507000
_diffrn_orient_matrix_UB_12      0.0041578000
_diffrn_orient_matrix_UB_13      0.0213923000
_diffrn_orient_matrix_UB_21      -0.0629068000
_diffrn_orient_matrix_UB_22      0.0273052000
_diffrn_orient_matrix_UB_23      -0.0144162000
_diffrn_orient_matrix_UB_31      -0.0354360000
_diffrn_orient_matrix_UB_32      -0.0545398000
_diffrn_orient_matrix_UB_33      -0.0055385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.638
_reflns_number_gt                3928
_reflns_number_total             4515
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+3.1770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G),
 C00H(H00H), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012)
;
_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
P01 P 0.90179(19) 0.06580(12) 0.35635(5) 0.0264(3) Uani 1 1 d . . . . .
O002 O 0.5975(6) 0.1785(3) 0.29511(14) 0.0356(10) Uani 1 1 d . . . . .
O003 O 1.0056(5) -0.0028(3) 0.39137(14) 0.0334(10) Uani 1 1 d . . . . .
C004 C 0.5201(7) 0.4218(5) 0.37161(19) 0.0237(12) Uani 1 1 d . . . . .
C005 C 1.0546(6) 0.4217(5) 0.47071(18) 0.0226(11) Uani 1 1 d . . . . .
H005 H 1.0230 0.4889 0.4871 0.027 Uiso 1 1 calc R . . . .
C006 C 0.9455(7) 0.3721(4) 0.43591(19) 0.0211(11) Uani 1 1 d . . . . .
C007 C 1.0001(7) 0.0778(5) 0.2967(2) 0.0263(12) Uani 1 1 d . . . . .
C008 C 0.9861(7) 0.2653(4) 0.41319(19) 0.0251(12) Uani 1 1 d . . . . .
C009 C 0.9647(7) 0.1603(5) 0.2597(2) 0.0276(12) Uani 1 1 d . . . . .
H009 H 0.8742 0.2097 0.2637 0.033 Uiso 1 1 calc R . . . .
C00A C 0.8685(7) 0.2139(5) 0.37839(19) 0.0261(12) Uani 1 1 d . . . . .
C00B C 0.4179(7) 0.5148(4) 0.38244(19) 0.0247(11) Uani 1 1 d . . . . .
H00B H 0.4529 0.5721 0.4042 0.030 Uiso 1 1 calc R . . . .
C00C C 1.2522(7) 0.2683(5) 0.4555(2) 0.0300(13) Uani 1 1 d . . . . .
H00C H 1.3563 0.2349 0.4611 0.036 Uiso 1 1 calc R . . . .
C00D C 0.4623(7) 0.3390(4) 0.3368(2) 0.0270(13) Uani 1 1 d . . . . .
C00E C 0.7461(7) 0.5435(4) 0.44826(19) 0.0246(12) Uani 1 1 d . . . . .
C00F C 1.1443(7) 0.2183(5) 0.4234(2) 0.0271(13) Uani 1 1 d . . . . .
H00F H 1.1758 0.1504 0.4075 0.033 Uiso 1 1 calc R . . . .
C00G C 0.6633(7) 0.5469(5) 0.4936(2) 0.0273(13) Uani 1 1 d . . . . .
H00G H 0.6304 0.4785 0.5088 0.033 Uiso 1 1 calc R . . . .
C00H C 0.5374(8) -0.1616(5) 0.3187(2) 0.0372(15) Uani 1 1 d . . . . .
H00H H 0.5196 -0.2171 0.2943 0.045 Uiso 1 1 calc R . . . .
C00I C 0.7024(7) -0.0056(5) 0.3517(2) 0.0287(12) Uani 1 1 d . . . . .
C00J C 0.6838(7) 0.3835(5) 0.3899(2) 0.0256(12) Uani 1 1 d . . . . .
C00K C 0.5912(7) 0.2518(5) 0.32866(19) 0.0271(12) Uani 1 1 d . . . . .
C00L C 0.2611(7) 0.5203(5) 0.3599(2) 0.0310(13) Uani 1 1 d . . . . .
H00L H 0.1915 0.5820 0.3675 0.037 Uiso 1 1 calc R . . . .
C00M C 0.7255(7) 0.2747(4) 0.36610(19) 0.0260(12) Uani 1 1 d . . . . .
C00N C 0.2055(8) 0.4396(5) 0.3271(2) 0.0347(14) Uani 1 1 d . . . . .
H00N H 0.0995 0.4464 0.3132 0.042 Uiso 1 1 calc R . . . .
C00O C 1.0621(8) 0.1686(5) 0.2176(2) 0.0325(14) Uani 1 1 d . . . . .
H00O H 1.0369 0.2233 0.1935 0.039 Uiso 1 1 calc R . . . .
C00P C 0.7891(7) 0.4300(5) 0.42411(19) 0.0253(12) Uani 1 1 d . . . . .
C00Q C 1.2076(8) 0.3726(5) 0.4810(2) 0.0311(13) Uani 1 1 d . . . . .
H00Q H 1.2801 0.4061 0.5039 0.037 Uiso 1 1 calc R . . . .
C00R C 0.5848(8) 0.0073(5) 0.3901(2) 0.0305(13) Uani 1 1 d . . . . .
H00R H 0.5995 0.0647 0.4138 0.037 Uiso 1 1 calc R . . . .
C00S C 0.6298(9) 0.6508(5) 0.5161(2) 0.0398(16) Uani 1 1 d . . . . .
H00S H 0.5765 0.6524 0.5469 0.048 Uiso 1 1 calc R . . . .
C00T C 0.7918(8) 0.6464(5) 0.4260(2) 0.0324(14) Uani 1 1 d . . . . .
H00T H 0.8483 0.6448 0.3958 0.039 Uiso 1 1 calc R . . . .
C00U C 0.6762(8) -0.0898(5) 0.3155(2) 0.0290(13) Uani 1 1 d . . . . .
H00U H 0.7513 -0.0978 0.2893 0.035 Uiso 1 1 calc R . . . .
C00V C 0.4455(7) -0.0657(5) 0.3928(2) 0.0326(13) Uani 1 1 d . . . . .
H00V H 0.3672 -0.0565 0.4181 0.039 Uiso 1 1 calc R . . . .
C00W C 0.7551(8) 0.7519(5) 0.4476(2) 0.0361(15) Uani 1 1 d . . . . .
H00W H 0.7838 0.8205 0.4319 0.043 Uiso 1 1 calc R . . . .
C00X C 0.3064(8) 0.3478(5) 0.3145(2) 0.0310(14) Uani 1 1 d . . . . .
H00X H 0.2707 0.2930 0.2916 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.4255(8) -0.1516(5) 0.3576(3) 0.0396(15) Uani 1 1 d . . . . .
H00Y H 0.3363 -0.2028 0.3601 0.048 Uiso 1 1 calc R . . . .
C00Z C 1.1381(7) 0.0035(6) 0.2883(2) 0.0358(14) Uani 1 1 d . . . . .
H00Z H 1.1640 -0.0535 0.3113 0.043 Uiso 1 1 calc R . . . .
C010 C 1.2336(8) 0.0158(6) 0.2462(2) 0.0420(16) Uani 1 1 d . . . . .
H010 H 1.3255 -0.0322 0.2415 0.050 Uiso 1 1 calc R . . . .
C011 C 1.1967(8) 0.0962(5) 0.2113(2) 0.0378(15) Uani 1 1 d . . . . .
H011 H 1.2626 0.1025 0.1829 0.045 Uiso 1 1 calc R . . . .
C012 C 0.6748(10) 0.7528(6) 0.4933(3) 0.0446(17) Uani 1 1 d . . . . .
H012 H 0.6511 0.8227 0.5086 0.054 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
P01 O003 1.486(4) . ?
P01 C007 1.792(6) . ?
P01 C00A 1.837(6) . ?
P01 C00I 1.801(6) . ?
O002 C00K 1.241(6) . ?
C004 C00B 1.384(8) . ?
C004 C00D 1.419(8) . ?
C004 C00J 1.468(8) . ?
C005 H005 0.9300 . ?
C005 C006 1.403(7) . ?
C005 C00Q 1.378(8) . ?
C006 C008 1.420(7) . ?
C006 C00P 1.455(8) . ?
C007 C009 1.411(8) . ?
C007 C00Z 1.418(8) . ?
C008 C00A 1.454(8) . ?
C008 C00F 1.405(8) . ?
C009 H009 0.9300 . ?
C009 C00O 1.377(8) . ?
C00A C00M 1.383(8) . ?
C00B H00B 0.9300 . ?
C00B C00L 1.394(8) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.351(8) . ?
C00C C00Q 1.437(8) . ?
C00D C00K 1.460(8) . ?
C00D C00X 1.387(8) . ?
C00E C00G 1.388(8) . ?
C00E C00P 1.508(8) . ?
C00E C00T 1.385(8) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00S 1.375(8) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.390(9) . ?
C00H C00Y 1.382(9) . ?
C00I C00R 1.404(8) . ?
C00I C00U 1.395(8) . ?
C00J C00M 1.454(8) . ?
C00J C00P 1.359(8) . ?
C00K C00M 1.496(8) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.360(9) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.378(9) . ?
C00O H00O 0.9300 . ?
C00O C011 1.375(9) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.401(8) . ?
C00S H00S 0.9300 . ?
C00S C012 1.381(9) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.386(8) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.385(9) . ?
C00W H00W 0.9300 . ?
C00W C012 1.386(9) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.373(9) . ?
C010 H010 0.9300 . ?
C010 C011 1.357(9) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?

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
O003 P01 C007 111.3(3) . . ?
O003 P01 C00A 112.1(2) . . ?
O003 P01 C00I 107.0(3) . . ?
C007 P01 C00A 106.3(3) . . ?
C007 P01 C00I 111.2(3) . . ?
C00I P01 C00A 108.9(3) . . ?
C00B C004 C00D 118.3(5) . . ?
C00B C004 C00J 133.8(5) . . ?
C00D C004 C00J 107.9(5) . . ?
C006 C005 H005 119.4 . . ?
C00Q C005 H005 119.4 . . ?
C00Q C005 C006 121.1(5) . . ?
C005 C006 C008 120.2(5) . . ?
C005 C006 C00P 119.4(5) . . ?
C008 C006 C00P 120.4(5) . . ?
C009 C007 P01 126.7(4) . . ?
C009 C007 C00Z 117.0(5) . . ?
C00Z C007 P01 116.0(4) . . ?
C006 C008 C00A 119.1(5) . . ?
C00F C008 C006 117.4(5) . . ?
C00F C008 C00A 123.3(5) . . ?
C007 C009 H009 119.5 . . ?
C00O C009 C007 121.0(5) . . ?
C00O C009 H009 119.5 . . ?
C008 C00A P01 119.8(4) . . ?
C00M C00A P01 121.2(4) . . ?
C00M C00A C008 118.7(5) . . ?
C004 C00B H00B 120.8 . . ?
C004 C00B C00L 118.4(5) . . ?
C00L C00B H00B 120.8 . . ?
C00F C00C H00C 119.7 . . ?
C00F C00C C00Q 120.5(5) . . ?
C00Q C00C H00C 119.7 . . ?
C004 C00D C00K 109.7(5) . . ?
C00X C00D C004 121.9(5) . . ?
C00X C00D C00K 128.4(5) . . ?
C00G C00E C00P 120.8(5) . . ?
C00T C00E C00G 118.8(5) . . ?
C00T C00E C00P 120.4(5) . . ?
C008 C00F H00F 118.9 . . ?
C00C C00F C008 122.2(5) . . ?
C00C C00F H00F 118.9 . . ?
C00E C00G H00G 119.8 . . ?
C00S C00G C00E 120.3(5) . . ?
C00S C00G H00G 119.8 . . ?
C00U C00H H00H 119.6 . . ?
C00Y C00H H00H 119.6 . . ?
C00Y C00H C00U 120.9(6) . . ?
C00R C00I P01 119.5(4) . . ?
C00U C00I P01 120.2(4) . . ?
C00U C00I C00R 119.2(5) . . ?
C00M C00J C004 108.7(5) . . ?
C00P C00J C004 131.3(5) . . ?
C00P C00J C00M 120.0(5) . . ?
O002 C00K C00D 127.7(5) . . ?
O002 C00K C00M 125.6(5) . . ?
C00D C00K C00M 106.5(5) . . ?
C00B C00L H00L 118.5 . . ?
C00N C00L C00B 123.0(6) . . ?
C00N C00L H00L 118.5 . . ?
C00A C00M C00J 121.8(5) . . ?
C00A C00M C00K 131.6(5) . . ?
C00J C00M C00K 106.6(5) . . ?
C00L C00N H00N 120.0 . . ?
C00L C00N C00X 120.0(6) . . ?
C00X C00N H00N 120.0 . . ?
C009 C00O H00O 119.9 . . ?
C011 C00O C009 120.2(6) . . ?
C011 C00O H00O 119.9 . . ?
C006 C00P C00E 120.3(5) . . ?
C00J C00P C006 119.8(5) . . ?
C00J C00P C00E 119.8(5) . . ?
C005 C00Q C00C 118.2(5) . . ?
C005 C00Q H00Q 120.9 . . ?
C00C C00Q H00Q 120.9 . . ?
C00I C00R H00R 119.8 . . ?
C00V C00R C00I 120.5(5) . . ?
C00V C00R H00R 119.8 . . ?
C00G C00S H00S 119.9 . . ?
C00G C00S C012 120.2(6) . . ?
C012 C00S H00S 119.9 . . ?
C00E C00T H00T 119.2 . . ?
C00E C00T C00W 121.5(6) . . ?
C00W C00T H00T 119.2 . . ?
C00H C00U C00I 119.8(6) . . ?
C00H C00U H00U 120.1 . . ?
C00I C00U H00U 120.1 . . ?
C00R C00V H00V 120.3 . . ?
C00Y C00V C00R 119.4(6) . . ?
C00Y C00V H00V 120.3 . . ?
C00T C00W H00W 120.7 . . ?
C012 C00W C00T 118.5(6) . . ?
C012 C00W H00W 120.7 . . ?
C00D C00X H00X 120.8 . . ?
C00N C00X C00D 118.5(6) . . ?
C00N C00X H00X 120.8 . . ?
C00H C00Y C00V 120.3(6) . . ?
C00H C00Y H00Y 119.9 . . ?
C00V C00Y H00Y 119.9 . . ?
C007 C00Z H00Z 119.9 . . ?
C010 C00Z C007 120.2(6) . . ?
C010 C00Z H00Z 119.9 . . ?
C00Z C010 H010 119.3 . . ?
C011 C010 C00Z 121.4(6) . . ?
C011 C010 H010 119.3 . . ?
C00O C011 H011 119.9 . . ?
C010 C011 C00O 120.2(6) . . ?
C010 C011 H011 119.9 . . ?
C00S C012 C00W 120.6(6) . . ?
C00S C012 H012 119.7 . . ?
C00W C012 H012 119.7 . . ?

_shelx_SHELXL_version_number     2014/7

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.738
