# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s16rlw5-Cpd-1b
_database_code_depnum_ccdc_archive 'CCDC 1849265'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H28 O2 P2'
_chemical_formula_sum            'C29 H28 O2 P2'
_chemical_formula_weight         470.45
_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 0.0181 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                   9.8918(3)
_cell_length_b                   11.8798(7)
_cell_length_c                   12.5977(6)
_cell_angle_alpha                117.242(5)
_cell_angle_beta                 103.910(3)
_cell_angle_gamma                98.150(4)
_cell_volume                     1222.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6731
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      73.2470
_cell_measurement_theta_min      4.2280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.666
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.188
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10428
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.343
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4456
_reflns_number_total             4843
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.042
_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)+(0.0520P)²+0.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0989
_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:
 C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.36241(4) 0.32735(3) 0.56291(3) 0.02271(10) Uani 1 1 d . . . . .
P2 P 0.39220(4) 0.27546(3) 0.77363(3) 0.02173(10) Uani 1 1 d . . . . .
O1 O 0.13855(11) -0.06638(11) 0.52557(11) 0.0302(2) Uani 1 1 d . . . . .
O2 O 0.30534(12) -0.15132(11) 0.44663(11) 0.0314(2) Uani 1 1 d . . . . .
C1 C 0.24058(15) 0.26475(14) 0.39981(14) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.29283(17) 0.31562(17) 0.33261(16) 0.0316(3) Uani 1 1 d . . . . .
H2 H 0.3824 0.3800 0.3726 0.038 Uiso 1 1 calc R . . . .
C3 C 0.21330(19) 0.27171(19) 0.20701(17) 0.0369(4) Uani 1 1 d . . . . .
H3 H 0.2487 0.3085 0.1643 0.044 Uiso 1 1 calc R . . . .
C4 C 0.08205(18) 0.17384(18) 0.14524(15) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.0298 0.1430 0.0604 0.041 Uiso 1 1 calc R . . . .
C5 C 0.02860(18) 0.12182(17) 0.21040(16) 0.0338(4) Uani 1 1 d . . . . .
H5 H -0.0600 0.0560 0.1691 0.041 Uiso 1 1 calc R . . . .
C6 C 0.10649(17) 0.16736(16) 0.33728(15) 0.0297(3) Uani 1 1 d . . . . .
H6 H 0.0689 0.1327 0.3806 0.036 Uiso 1 1 calc R . . . .
C7 C 0.29226(16) 0.45800(14) 0.66054(14) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.14647(17) 0.45613(16) 0.62930(16) 0.0322(3) Uani 1 1 d . . . . .
H8 H 0.0781 0.3867 0.5531 0.039 Uiso 1 1 calc R . . . .
C9 C 0.10304(19) 0.55771(17) 0.71171(18) 0.0385(4) Uani 1 1 d . . . . .
H9 H 0.0059 0.5565 0.6898 0.046 Uiso 1 1 calc R . . . .
C10 C 0.2037(2) 0.66057(16) 0.82612(17) 0.0359(4) Uani 1 1 d . . . . .
H10 H 0.1739 0.7273 0.8819 0.043 Uiso 1 1 calc R . . . .
C11 C 0.34905(19) 0.66399(16) 0.85752(16) 0.0339(4) Uani 1 1 d . . . . .
H11 H 0.4170 0.7332 0.9341 0.041 Uiso 1 1 calc R . . . .
C12 C 0.39281(17) 0.56391(15) 0.77442(15) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.4908 0.5676 0.7951 0.034 Uiso 1 1 calc R . . . .
C13 C 0.24260(16) 0.29575(14) 0.83570(14) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.27377(18) 0.40632(16) 0.95561(15) 0.0313(3) Uani 1 1 d . . . . .
H14 H 0.3663 0.4667 0.9982 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1682(2) 0.42711(18) 1.01201(17) 0.0407(4) Uani 1 1 d . . . . .
H15 H 0.1906 0.5008 1.0923 0.049 Uiso 1 1 calc R . . . .
C16 C 0.0297(2) 0.3388(2) 0.94936(18) 0.0394(4) Uani 1 1 d . . . . .
H16 H -0.0410 0.3530 0.9872 0.047 Uiso 1 1 calc R . . . .
C17 C -0.00285(18) 0.22943(19) 0.83032(17) 0.0357(4) Uani 1 1 d . . . . .
H17 H -0.0958 0.1700 0.7881 0.043 Uiso 1 1 calc R . . . .
C18 C 0.10209(16) 0.20744(16) 0.77305(15) 0.0289(3) Uani 1 1 d . . . . .
H18 H 0.0788 0.1337 0.6927 0.035 Uiso 1 1 calc R . . . .
C19 C 0.44153(15) 0.14138(14) 0.79411(13) 0.0228(3) Uani 1 1 d . . . . .
C20 C 0.57969(17) 0.12838(17) 0.79413(16) 0.0316(3) Uani 1 1 d . . . . .
H20 H 0.6392 0.1826 0.7785 0.038 Uiso 1 1 calc R . . . .
C21 C 0.62915(19) 0.03510(19) 0.81738(16) 0.0371(4) Uani 1 1 d . . . . .
H21 H 0.7205 0.0261 0.8154 0.045 Uiso 1 1 calc R . . . .
C22 C 0.5441(2) -0.04368(18) 0.84324(16) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.5777 -0.1056 0.8592 0.045 Uiso 1 1 calc R . . . .
C23 C 0.40768(19) -0.03064(17) 0.84555(17) 0.0369(4) Uani 1 1 d . . . . .
H23 H 0.3500 -0.0834 0.8639 0.044 Uiso 1 1 calc R . . . .
C24 C 0.35690(16) 0.06082(16) 0.82063(15) 0.0300(3) Uani 1 1 d . . . . .
H24 H 0.2649 0.0683 0.8217 0.036 Uiso 1 1 calc R . . . .
C25 C 0.29600(15) 0.19679(13) 0.59712(13) 0.0213(3) Uani 1 1 d . . . . .
H25 H 0.1904 0.1774 0.5776 0.026 Uiso 1 1 calc R . . . .
C26 C 0.33374(15) 0.07192(14) 0.51533(14) 0.0239(3) Uani 1 1 d . . . . .
H26A H 0.3177 0.0607 0.4316 0.029 Uiso 1 1 calc R . . . .
H26B H 0.4365 0.0845 0.5532 0.029 Uiso 1 1 calc R . . . .
C27 C 0.24714(15) -0.05323(14) 0.50017(13) 0.0241(3) Uani 1 1 d . . . . .
C28 C 0.22881(19) -0.28354(15) 0.41414(17) 0.0347(4) Uani 1 1 d . . . . .
H28A H 0.2549 -0.3491 0.3474 0.042 Uiso 1 1 calc R . . . .
H28B H 0.1247 -0.2980 0.3817 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2653(2) -0.30112(18) 0.52656(19) 0.0417(4) Uani 1 1 d . . . . .
H29A H 0.3692 -0.2746 0.5662 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.2261 -0.3925 0.4993 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.2241 -0.2476 0.5864 0.063 Uiso 1 1 calc GR . . . .


_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 C1 1.8394(15) . ?
P1 C7 1.8361(15) . ?
P1 C25 1.8662(15) . ?
P2 C13 1.8287(15) . ?
P2 C19 1.8379(15) . ?
P2 C25 1.8845(14) . ?
O1 C27 1.2017(19) . ?
O2 C27 1.3422(18) . ?
O2 C28 1.4606(18) . ?
C1 C2 1.392(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(2) . ?
C7 C12 1.392(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(2) . ?
C13 C18 1.399(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(2) . ?
C19 C24 1.389(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.5311(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.510(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.492(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 P1 C25 103.24(7) . . ?
C7 P1 C1 103.02(7) . . ?
C7 P1 C25 100.02(6) . . ?
C13 P2 C19 102.25(7) . . ?
C13 P2 C25 102.60(6) . . ?
C19 P2 C25 104.90(6) . . ?
C27 O2 C28 117.47(12) . . ?
C2 C1 P1 115.81(11) . . ?
C2 C1 C6 118.33(14) . . ?
C6 C1 P1 125.77(12) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.02(15) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.29(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.48(15) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.51(15) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.35(15) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 124.49(11) . . ?
C12 C7 P1 116.73(11) . . ?
C12 C7 C8 118.76(14) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.24(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.29(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.91(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.82(15) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.95(15) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P2 116.77(12) . . ?
C14 C13 C18 118.49(14) . . ?
C18 C13 P2 124.73(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.67(16) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.33(16) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.58(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.60(16) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.32(15) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P2 117.01(12) . . ?
C24 C19 P2 124.58(11) . . ?
C24 C19 C20 118.15(14) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.63(16) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(15) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.69(15) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.17(16) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.94(15) . . ?
C23 C24 H24 119.5 . . ?
P1 C25 P2 103.60(7) . . ?
P1 C25 H25 110.0 . . ?
P2 C25 H25 110.0 . . ?
C26 C25 P1 108.68(10) . . ?
C26 C25 P2 114.24(9) . . ?
C26 C25 H25 110.0 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.40(12) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
O1 C27 O2 124.48(14) . . ?
O1 C27 C26 125.99(13) . . ?
O2 C27 C26 109.44(12) . . ?
O2 C28 H28A 109.3 . . ?
O2 C28 H28B 109.3 . . ?
O2 C28 C29 111.70(14) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
P1 C1 C2 C3 177.27(13) . . . . ?
P1 C1 C6 C5 -175.60(12) . . . . ?
P1 C7 C8 C9 177.76(14) . . . . ?
P1 C7 C12 C11 -176.75(12) . . . . ?
P1 C25 C26 C27 -161.30(10) . . . . ?
P2 C13 C14 C15 -177.75(12) . . . . ?
P2 C13 C18 C17 177.78(12) . . . . ?
P2 C19 C20 C21 175.78(13) . . . . ?
P2 C19 C24 C23 -174.38(13) . . . . ?
P2 C25 C26 C27 83.59(13) . . . . ?
C1 P1 C7 C8 31.67(15) . . . . ?
C1 P1 C7 C12 -149.74(12) . . . . ?
C1 P1 C25 P2 -168.49(6) . . . . ?
C1 P1 C25 C26 69.66(10) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C7 P1 C1 C2 97.64(12) . . . . ?
C7 P1 C1 C6 -85.95(14) . . . . ?
C7 P1 C25 P2 -62.43(8) . . . . ?
C7 P1 C25 C26 175.72(9) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C8 C7 C12 C11 1.9(2) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 -1.4(2) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
C13 P2 C19 C20 -160.29(12) . . . . ?
C13 P2 C19 C24 13.70(14) . . . . ?
C13 P2 C25 P1 112.56(7) . . . . ?
C13 P2 C25 C26 -129.38(11) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C13 C18 C17 -0.7(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
C19 P2 C13 C14 104.98(12) . . . . ?
C19 P2 C13 C18 -73.52(14) . . . . ?
C19 P2 C25 P1 -140.91(7) . . . . ?
C19 P2 C25 C26 -22.85(12) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C24 C23 -0.5(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C24 C19 C20 C21 1.4(2) . . . . ?
C25 P1 C1 C2 -158.59(12) . . . . ?
C25 P1 C1 C6 17.82(15) . . . . ?
C25 P1 C7 C8 -74.57(14) . . . . ?
C25 P1 C7 C12 104.02(12) . . . . ?
C25 P2 C13 C14 -146.47(12) . . . . ?
C25 P2 C13 C18 35.03(14) . . . . ?
C25 P2 C19 C20 92.93(12) . . . . ?
C25 P2 C19 C24 -93.09(14) . . . . ?
C25 C26 C27 O1 14.2(2) . . . . ?
C25 C26 C27 O2 -169.32(12) . . . . ?
C27 O2 C28 C29 -82.50(18) . . . . ?
C28 O2 C27 O1 1.7(2) . . . . ?
C28 O2 C27 C26 -174.85(12) . . . . ?

####################################################################### 
# 
# 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_e17rlw30-Cpd-1h
_database_code_depnum_ccdc_archive 'CCDC 1849267'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H28 O P2'
_chemical_formula_sum            'C33 H28 O P2'
_chemical_formula_weight         502.49
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.2505(2)
_cell_length_b                   22.1889(9)
_cell_length_c                   18.8017(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.871(3)
_cell_angle_gamma                90
_cell_volume                     2601.69(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3840
_cell_measurement_theta_min      3.7100
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.234
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.385
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4773
_reflns_number_total             5808
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.029
_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)+(0.0427P)²+1.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1075
_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:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33)
;
_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 0.50737(7) 0.64357(2) 0.78112(2) 0.02018(11) Uani 1 1 d . . . . .
P2 P 0.63302(7) 0.51696(2) 0.81595(2) 0.02337(12) Uani 1 1 d . . . . .
O1 O 0.8343(2) 0.60233(8) 0.61680(8) 0.0418(4) Uani 1 1 d . . . . .
C1 C 0.6627(3) 0.57787(8) 0.74917(9) 0.0195(3) Uani 1 1 d . . . . .
H1 H 0.8138 0.5884 0.7455 0.023 Uiso 1 1 calc R . . . .
C2 C 0.5614(3) 0.55444(8) 0.67766(9) 0.0213(4) Uani 1 1 d . . . . .
H2A H 0.5820 0.5112 0.6756 0.026 Uiso 1 1 calc R . . . .
H2B H 0.4083 0.5620 0.6757 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6525(3) 0.58277(8) 0.61296(9) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.5201(3) 0.58341(8) 0.54362(9) 0.0229(4) Uani 1 1 d . . . . .
C5 C 0.6084(3) 0.61003(9) 0.48529(10) 0.0323(4) Uani 1 1 d . . . . .
H5 H 0.7468 0.6255 0.4902 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4926(4) 0.61367(10) 0.42035(11) 0.0399(5) Uani 1 1 d . . . . .
H6 H 0.5526 0.6321 0.3820 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2888(4) 0.59018(10) 0.41211(11) 0.0390(5) Uani 1 1 d . . . . .
H7 H 0.2112 0.5926 0.3682 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2001(3) 0.56306(10) 0.46910(11) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.0628 0.5469 0.4634 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3144(3) 0.55975(9) 0.53493(10) 0.0299(4) Uani 1 1 d . . . . .
H9 H 0.2530 0.5417 0.5733 0.036 Uiso 1 1 calc R . . . .
C10 C 0.4569(3) 0.69011(8) 0.70020(9) 0.0213(4) Uani 1 1 d . . . . .
C11 C 0.5907(3) 0.73493(9) 0.67666(10) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.7230 0.7417 0.7010 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5298(4) 0.76961(9) 0.61740(11) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.6209 0.7995 0.6026 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3346(3) 0.75999(10) 0.58022(10) 0.0351(5) Uani 1 1 d . . . . .
H13 H 0.2937 0.7835 0.5407 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2006(3) 0.71515(9) 0.60230(10) 0.0308(4) Uani 1 1 d . . . . .
H14 H 0.0699 0.7080 0.5771 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2609(3) 0.68087(9) 0.66188(9) 0.0246(4) Uani 1 1 d . . . . .
H15 H 0.1689 0.6511 0.6766 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7110(3) 0.68744(8) 0.83334(9) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.9166(3) 0.69914(8) 0.81280(10) 0.0266(4) Uani 1 1 d . . . . .
H17 H 0.9610 0.6821 0.7711 0.032 Uiso 1 1 calc R . . . .
C18 C 1.0557(3) 0.73573(9) 0.85347(11) 0.0296(4) Uani 1 1 d . . . . .
H18 H 1.1916 0.7438 0.8385 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9930(3) 0.76032(9) 0.91625(10) 0.0319(4) Uani 1 1 d . . . . .
H19 H 1.0853 0.7857 0.9431 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7933(3) 0.74710(9) 0.93897(10) 0.0327(4) Uani 1 1 d . . . . .
H20 H 0.7530 0.7623 0.9822 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6521(3) 0.71117(8) 0.89760(9) 0.0252(4) Uani 1 1 d . . . . .
H21 H 0.5169 0.7029 0.9130 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7641(3) 0.54853(8) 0.89766(10) 0.0257(4) Uani 1 1 d . . . . .
C23 C 0.9757(3) 0.56815(10) 0.90663(12) 0.0372(5) Uani 1 1 d . . . . .
H23 H 1.0653 0.5648 0.8693 0.045 Uiso 1 1 calc R . . . .
C24 C 1.0533(4) 0.59271(11) 0.97115(13) 0.0476(6) Uani 1 1 d . . . . .
H24 H 1.1943 0.6062 0.9767 0.057 Uiso 1 1 calc R . . . .
C25 C 0.9221(4) 0.59714(11) 1.02723(12) 0.0490(6) Uani 1 1 d . . . . .
H25 H 0.9754 0.6133 1.0705 0.059 Uiso 1 1 calc R . . . .
C26 C 0.7145(5) 0.57790(11) 1.01919(12) 0.0487(6) Uani 1 1 d . . . . .
H26 H 0.6261 0.5810 1.0569 0.058 Uiso 1 1 calc R . . . .
C27 C 0.6357(4) 0.55367(9) 0.95459(11) 0.0354(5) Uani 1 1 d . . . . .
H27 H 0.4941 0.5406 0.9494 0.042 Uiso 1 1 calc R . . . .
C28 C 0.8258(3) 0.46091(8) 0.78754(9) 0.0244(4) Uani 1 1 d . . . . .
C29 C 1.0194(3) 0.47319(9) 0.75838(12) 0.0356(5) Uani 1 1 d . . . . .
H29 H 1.0612 0.5130 0.7524 0.043 Uiso 1 1 calc R . . . .
C30 C 1.1512(3) 0.42695(10) 0.73801(13) 0.0415(5) Uani 1 1 d . . . . .
H30 H 1.2803 0.4360 0.7186 0.050 Uiso 1 1 calc R . . . .
C31 C 1.0922(4) 0.36760(10) 0.74636(11) 0.0379(5) Uani 1 1 d . . . . .
H31 H 1.1807 0.3367 0.7324 0.045 Uiso 1 1 calc R . . . .
C32 C 0.9022(4) 0.35441(9) 0.77538(11) 0.0390(5) Uani 1 1 d . . . . .
H32 H 0.8628 0.3145 0.7817 0.047 Uiso 1 1 calc R . . . .
C33 C 0.7682(3) 0.40059(9) 0.79541(10) 0.0318(4) Uani 1 1 d . . . . .
H33 H 0.6387 0.3912 0.8143 0.038 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 C1 1.8726(17) . ?
P1 C10 1.8481(18) . ?
P1 C16 1.8339(17) . ?
P2 C1 1.8624(18) . ?
P2 C22 1.8309(19) . ?
P2 C28 1.8361(19) . ?
O1 C3 1.214(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.537(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(2) . ?
C3 C4 1.496(2) . ?
C4 C5 1.392(3) . ?
C4 C9 1.388(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(3) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(3) . ?
C16 C21 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(3) . ?
C22 C27 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(3) . ?
C28 C33 1.396(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(3) . ?
C33 H33 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
C10 P1 C1 103.55(8) . . ?
C16 P1 C1 103.23(8) . . ?
C16 P1 C10 102.58(8) . . ?
C22 P2 C1 103.22(8) . . ?
C22 P2 C28 103.77(8) . . ?
C28 P2 C1 101.44(8) . . ?
P1 C1 H1 111.1 . . ?
P2 C1 P1 105.74(8) . . ?
P2 C1 H1 111.1 . . ?
C2 C1 P1 110.61(11) . . ?
C2 C1 P2 106.88(11) . . ?
C2 C1 H1 111.1 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.04(14) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
O1 C3 C2 120.11(16) . . ?
O1 C3 C4 120.58(17) . . ?
C4 C3 C2 119.23(15) . . ?
C5 C4 C3 117.74(16) . . ?
C9 C4 C3 123.52(16) . . ?
C9 C4 C5 118.74(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.69(19) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.75(19) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.11(19) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 P1 126.06(13) . . ?
C11 C10 C15 117.85(17) . . ?
C15 C10 P1 116.01(13) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.94(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.44(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.44(18) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.06(18) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.26(18) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 P1 124.83(13) . . ?
C21 C16 P1 116.84(13) . . ?
C21 C16 C17 118.33(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.96(17) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.06(18) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.74(18) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.23(18) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.58(18) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 126.08(15) . . ?
C27 C22 P2 115.48(15) . . ?
C27 C22 C23 118.43(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.2(2) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 P2 126.04(15) . . ?
C29 C28 C33 117.87(18) . . ?
C33 C28 P2 116.08(15) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.93(19) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.62(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(2) . . ?
C32 C33 H33 119.6 . . ?

####################################################################### 
# 
# 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_s17rlw8-Cpd-1f
_database_code_depnum_ccdc_archive 'CCDC 1849266'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 N O P2'
_chemical_formula_sum            'C34 H31 N O P2'
_chemical_formula_weight         531.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   17.0617(3)
_cell_length_b                   10.74210(10)
_cell_length_c                   17.4615(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.433(2)
_cell_angle_gamma                90
_cell_volume                     2840.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12722
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      5.0470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15029
_diffrn_reflns_point_group_measured_fraction_full 0.752
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.414
_diffrn_reflns_theta_min         5.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.503
_reflns_Friedel_fraction_max     0.479
_reflns_number_gt                4207
_reflns_number_total             4234
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1334 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4234
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.066
_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)+(0.0395P)²+0.6654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0618
_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:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.61498(3) 0.45398(4) 0.54988(3) 0.02066(10) Uani 1 1 d . . . . .
P2 P 0.55820(3) 0.21070(4) 0.47877(3) 0.02010(10) Uani 1 1 d . . . . .
O1 O 0.38645(10) 0.55643(13) 0.38669(9) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.32119(12) 0.54337(15) 0.47287(11) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.37864(12) 0.50300(17) 0.44503(12) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.43071(12) 0.38478(16) 0.48700(12) 0.0202(3) Uani 1 1 d . . . . .
H2A H 0.3925 0.3130 0.4636 0.024 Uiso 1 1 calc R . . . .
H2B H 0.4496 0.3875 0.5486 0.024 Uiso 1 1 calc R . . . .
C3 C 0.51166(12) 0.36993(16) 0.47184(11) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.4958 0.4021 0.4140 0.022 Uiso 1 1 calc R . . . .
C4 C 0.57893(13) 0.57801(18) 0.60022(13) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.53495(16) 0.68825(18) 0.56310(14) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.5164 0.7038 0.5049 0.037 Uiso 1 1 calc R . . . .
C6 C 0.51873(19) 0.7751(2) 0.61313(17) 0.0395(6) Uani 1 1 d . . . . .
H6 H 0.4900 0.8491 0.5883 0.047 Uiso 1 1 calc R . . . .
C7 C 0.54517(18) 0.7521(2) 0.69983(16) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.5341 0.8106 0.7329 0.047 Uiso 1 1 calc R . . . .
C8 C 0.58776(17) 0.6430(2) 0.73678(14) 0.0373(5) Uani 1 1 d . . . . .
H8 H 0.6051 0.6269 0.7947 0.045 Uiso 1 1 calc R . . . .
C9 C 0.60460(15) 0.5571(2) 0.68687(14) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.6339 0.4836 0.7122 0.038 Uiso 1 1 calc R . . . .
C10 C 0.64409(13) 0.53430(17) 0.47379(13) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.73047(14) 0.5204(2) 0.48618(14) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.7709 0.4740 0.5325 0.035 Uiso 1 1 calc R . . . .
C12 C 0.75655(16) 0.5762(2) 0.42910(16) 0.0360(5) Uani 1 1 d . . . . .
H12 H 0.8140 0.5657 0.4373 0.043 Uiso 1 1 calc R . . . .
C13 C 0.69781(16) 0.6461(2) 0.36122(15) 0.0354(5) Uani 1 1 d . . . . .
H13 H 0.7160 0.6845 0.3243 0.043 Uiso 1 1 calc R . . . .
C14 C 0.61122(16) 0.65982(19) 0.34724(14) 0.0316(5) Uani 1 1 d . . . . .
H14 H 0.5714 0.7068 0.3009 0.038 Uiso 1 1 calc R . . . .
C15 C 0.58430(14) 0.60320(18) 0.40269(13) 0.0252(4) Uani 1 1 d . . . . .
H15 H 0.5260 0.6111 0.3925 0.030 Uiso 1 1 calc R . . . .
C16 C 0.56853(13) 0.15058(16) 0.58143(12) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.49803(15) 0.13183(18) 0.60010(14) 0.0270(4) Uani 1 1 d . . . . .
H17 H 0.4407 0.1484 0.5582 0.032 Uiso 1 1 calc R . . . .
C18 C 0.51279(17) 0.08873(19) 0.68059(14) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.4655 0.0777 0.6926 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5974(2) 0.06222(19) 0.74286(15) 0.0400(6) Uani 1 1 d . . . . .
H19 H 0.6070 0.0336 0.7968 0.048 Uiso 1 1 calc R . . . .
C20 C 0.66792(17) 0.0780(2) 0.72537(15) 0.0389(5) Uani 1 1 d . . . . .
H20 H 0.7248 0.0589 0.7672 0.047 Uiso 1 1 calc R . . . .
C21 C 0.65374(15) 0.12263(18) 0.64504(13) 0.0303(4) Uani 1 1 d . . . . .
H21 H 0.7015 0.1339 0.6337 0.036 Uiso 1 1 calc R . . . .
C22 C 0.46639(13) 0.11932(17) 0.39840(13) 0.0224(4) Uani 1 1 d . . . . .
C23 C 0.46877(15) -0.01075(19) 0.40721(14) 0.0292(4) Uani 1 1 d . . . . .
H23 H 0.5123 -0.0476 0.4568 0.035 Uiso 1 1 calc R . . . .
C24 C 0.40672(16) -0.0849(2) 0.34263(16) 0.0354(5) Uani 1 1 d . . . . .
H24 H 0.4084 -0.1708 0.3495 0.043 Uiso 1 1 calc R . . . .
C25 C 0.34250(15) -0.0312(2) 0.26819(15) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.3013 -0.0812 0.2248 0.043 Uiso 1 1 calc R . . . .
C26 C 0.33946(14) 0.0971(2) 0.25814(14) 0.0328(5) Uani 1 1 d . . . . .
H26 H 0.2962 0.1332 0.2081 0.039 Uiso 1 1 calc R . . . .
C27 C 0.40130(14) 0.17170(19) 0.32305(13) 0.0271(4) Uani 1 1 d . . . . .
H27 H 0.3991 0.2576 0.3159 0.033 Uiso 1 1 calc R . . . .
C28 C 0.27136(17) 0.6584(2) 0.43576(17) 0.0399(5) Uani 1 1 d . . . . .
H28A H 0.2233 0.6645 0.4498 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.2486 0.6569 0.3742 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.3097 0.7289 0.4591 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.31196(13) 0.48507(18) 0.54218(12) 0.0226(4) Uani 1 1 d . . . . .
C30 C 0.36600(14) 0.5222(2) 0.62637(14) 0.0299(4) Uani 1 1 d . . . . .
H30 H 0.4067 0.5860 0.6374 0.036 Uiso 1 1 calc R . . . .
C31 C 0.35944(17) 0.4643(2) 0.69417(15) 0.0365(5) Uani 1 1 d . . . . .
H31 H 0.3960 0.4889 0.7507 0.044 Uiso 1 1 calc R . . . .
C32 C 0.29918(19) 0.3711(2) 0.67806(17) 0.0408(6) Uani 1 1 d . . . . .
H32 H 0.2952 0.3318 0.7236 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2443(2) 0.3354(2) 0.59432(19) 0.0477(7) Uani 1 1 d . . . . .
H33 H 0.2029 0.2728 0.5836 0.057 Uiso 1 1 calc R . . . .
C34 C 0.25061(17) 0.3926(2) 0.52562(16) 0.0368(5) Uani 1 1 d . . . . .
H34 H 0.2136 0.3683 0.4692 0.044 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 C3 1.8885(18) . ?
P1 C4 1.850(2) . ?
P1 C10 1.834(2) . ?
P2 C3 1.8660(17) . ?
P2 C16 1.8359(19) . ?
P2 C22 1.833(2) . ?
O1 C1 1.229(2) . ?
N1 C1 1.351(2) . ?
N1 C28 1.470(3) . ?
N1 C29 1.434(2) . ?
C1 C2 1.529(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.392(3) . ?
C4 C9 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(3) . ?
C10 C15 1.401(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(3) . ?
C16 C21 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.386(3) . ?
C29 C34 1.374(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(3) . ?
C34 H34 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
C4 P1 C3 106.44(8) . . ?
C10 P1 C3 100.16(8) . . ?
C10 P1 C4 105.40(9) . . ?
C16 P2 C3 103.44(8) . . ?
C22 P2 C3 104.67(8) . . ?
C22 P2 C16 102.88(9) . . ?
C1 N1 C28 118.64(16) . . ?
C1 N1 C29 122.93(15) . . ?
C29 N1 C28 118.21(16) . . ?
O1 C1 N1 121.48(17) . . ?
O1 C1 C2 121.61(16) . . ?
N1 C1 C2 116.86(16) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.03(15) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
P1 C3 H3 107.3 . . ?
P2 C3 P1 99.42(8) . . ?
P2 C3 H3 107.3 . . ?
C2 C3 P1 116.25(12) . . ?
C2 C3 P2 118.40(12) . . ?
C2 C3 H3 107.3 . . ?
C5 C4 P1 128.11(15) . . ?
C9 C4 P1 113.26(16) . . ?
C9 C4 C5 118.54(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 C8 121.7(2) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 P1 117.17(16) . . ?
C11 C10 C15 118.66(19) . . ?
C15 C10 P1 124.11(15) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 P2 124.92(16) . . ?
C21 C16 P2 116.67(16) . . ?
C21 C16 C17 118.41(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 118.52(16) . . ?
C27 C22 P2 122.39(15) . . ?
C27 C22 C23 118.45(18) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.83(19) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N1 119.43(18) . . ?
C34 C29 N1 120.49(19) . . ?
C34 C29 C30 120.08(19) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.4(2) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?

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

data_p18prr20-Cpd-1j
_database_code_depnum_ccdc_archive 'CCDC 1849268'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H33 N P2, C2 H3 N'
_chemical_formula_sum            'C41 H36 N2 P2'
_chemical_formula_weight         618.66
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1534(3)
_cell_length_b                   18.1256(4)
_cell_length_c                   18.7968(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.266(3)
_cell_angle_gamma                90
_cell_volume                     3414.16(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13041
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8590
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.139
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42670
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6133
_reflns_number_total             7735
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7735
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.045
_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)+(0.0477P)²+1.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          
;
The asymmetric unit in this structure houses one molecule of 
the phosphine and one molecule of acetonitrile. H1 was 
located and refined subject to being a distance of 0.98Å from N1.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.98 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C1(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.91773(4) 0.23599(2) 0.44085(2) 0.02911(11) Uani 1 1 d . . . . .
P2 P 0.67216(4) 0.32484(2) 0.37784(2) 0.02645(11) Uani 1 1 d . . . . .
N1 N 0.69354(14) 0.21261(7) 0.59710(7) 0.0269(3) Uani 1 1 d D . . . .
H1 H 0.734(2) 0.1735(8) 0.5726(10) 0.050(6) Uiso 1 1 d D . . . .
C1 C 0.75065(16) 0.26886(9) 0.45756(8) 0.0249(3) Uani 1 1 d . . . . .
H1A H 0.6942 0.2257 0.4618 0.030 Uiso 1 1 calc R . . . .
C2 C 0.76980(16) 0.30960(8) 0.52761(8) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.8068 0.3566 0.5279 0.030 Uiso 1 1 calc R . . . .
C3 C 0.73872(15) 0.28496(8) 0.59011(8) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.76839(16) 0.33037(8) 0.65676(8) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.75443(17) 0.40685(9) 0.65439(9) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.7209 0.4301 0.6111 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7903(2) 0.44828(10) 0.71621(10) 0.0380(4) Uani 1 1 d . . . . .
H6 H 0.7818 0.4994 0.7141 0.046 Uiso 1 1 calc R . . . .
C7 C 0.83893(19) 0.41445(10) 0.78113(10) 0.0383(4) Uani 1 1 d . . . . .
H7 H 0.8629 0.4426 0.8226 0.046 Uiso 1 1 calc R . . . .
C8 C 0.85151(19) 0.33880(10) 0.78395(9) 0.0355(4) Uani 1 1 d . . . . .
H8 H 0.8836 0.3158 0.8275 0.043 Uiso 1 1 calc R . . . .
C9 C 0.81676(17) 0.29713(9) 0.72244(9) 0.0303(4) Uani 1 1 d . . . . .
H9 H 0.8258 0.2461 0.7249 0.036 Uiso 1 1 calc R . . . .
C10 C 0.59336(16) 0.19084(9) 0.63575(8) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.50351(17) 0.24072(10) 0.65762(9) 0.0327(4) Uani 1 1 d . . . . .
H11 H 0.5088 0.2905 0.6465 0.039 Uiso 1 1 calc R . . . .
C12 C 0.40631(19) 0.21620(11) 0.69585(10) 0.0397(4) Uani 1 1 d . . . . .
H12 H 0.3479 0.2500 0.7112 0.048 Uiso 1 1 calc R . . . .
C13 C 0.39490(18) 0.14225(12) 0.71145(10) 0.0404(4) Uani 1 1 d . . . . .
H13 H 0.3291 0.1261 0.7370 0.048 Uiso 1 1 calc R . . . .
C14 C 0.48214(18) 0.09276(11) 0.68871(10) 0.0400(4) Uani 1 1 d . . . . .
H14 H 0.4742 0.0428 0.6984 0.048 Uiso 1 1 calc R . . . .
C15 C 0.58164(17) 0.11640(9) 0.65153(9) 0.0316(4) Uani 1 1 d . . . . .
H15 H 0.6407 0.0824 0.6371 0.038 Uiso 1 1 calc R . . . .
C16 C 0.95983(16) 0.17475(9) 0.51912(9) 0.0302(4) Uani 1 1 d . . . . .
C17 C 1.02591(17) 0.20633(11) 0.58289(10) 0.0372(4) Uani 1 1 d . . . . .
H17 H 1.0511 0.2557 0.5832 0.045 Uiso 1 1 calc R . . . .
C18 C 1.05427(19) 0.16526(12) 0.64541(11) 0.0458(5) Uani 1 1 d . . . . .
H18 H 1.0958 0.1874 0.6878 0.055 Uiso 1 1 calc R . . . .
C19 C 1.0210(2) 0.09161(12) 0.64497(11) 0.0493(5) Uani 1 1 d . . . . .
H19 H 1.0407 0.0638 0.6869 0.059 Uiso 1 1 calc R . . . .
C20 C 0.9582(2) 0.05923(11) 0.58206(11) 0.0479(5) Uani 1 1 d . . . . .
H20 H 0.9372 0.0093 0.5817 0.057 Uiso 1 1 calc R . . . .
C21 C 0.92595(19) 0.10033(10) 0.51944(10) 0.0379(4) Uani 1 1 d . . . . .
H21 H 0.8817 0.0782 0.4777 0.045 Uiso 1 1 calc R . . . .
C22 C 0.87895(18) 0.17059(9) 0.36602(9) 0.0300(4) Uani 1 1 d . . . . .
C23 C 0.75279(19) 0.14359(10) 0.33853(10) 0.0396(4) Uani 1 1 d . . . . .
H23 H 0.6801 0.1569 0.3602 0.047 Uiso 1 1 calc R . . . .
C24 C 0.7343(2) 0.09713(11) 0.27930(11) 0.0447(5) Uani 1 1 d . . . . .
H24 H 0.6492 0.0800 0.2610 0.054 Uiso 1 1 calc R . . . .
C25 C 0.8417(2) 0.07605(10) 0.24728(10) 0.0443(5) Uani 1 1 d . . . . .
H25 H 0.8292 0.0446 0.2076 0.053 Uiso 1 1 calc R . . . .
C26 C 0.9674(2) 0.10191(11) 0.27446(10) 0.0423(5) Uani 1 1 d . . . . .
H26 H 1.0402 0.0873 0.2535 0.051 Uiso 1 1 calc R . . . .
C27 C 0.98592(19) 0.14946(10) 0.33281(9) 0.0357(4) Uani 1 1 d . . . . .
H27 H 1.0708 0.1675 0.3500 0.043 Uiso 1 1 calc R . . . .
C28 C 0.72719(17) 0.41844(9) 0.40507(8) 0.0277(3) Uani 1 1 d . . . . .
C29 C 0.85275(18) 0.44053(10) 0.39206(9) 0.0342(4) Uani 1 1 d . . . . .
H29 H 0.9040 0.4083 0.3694 0.041 Uiso 1 1 calc R . . . .
C30 C 0.9020(2) 0.51000(11) 0.41261(11) 0.0444(5) Uani 1 1 d . . . . .
H30 H 0.9863 0.5239 0.4041 0.053 Uiso 1 1 calc R . . . .
C31 C 0.8266(2) 0.55846(11) 0.44554(11) 0.0473(5) Uani 1 1 d . . . . .
H31 H 0.8598 0.6050 0.4594 0.057 Uiso 1 1 calc R . . . .
C32 C 0.7020(2) 0.53772(11) 0.45790(11) 0.0461(5) Uani 1 1 d . . . . .
H32 H 0.6508 0.5706 0.4799 0.055 Uiso 1 1 calc R . . . .
C33 C 0.65223(19) 0.46843(10) 0.43795(10) 0.0362(4) Uani 1 1 d . . . . .
H33 H 0.5678 0.4551 0.4466 0.043 Uiso 1 1 calc R . . . .
C34 C 0.49743(17) 0.32548(8) 0.39076(9) 0.0274(3) Uani 1 1 d . . . . .
C35 C 0.40615(19) 0.35607(9) 0.33506(10) 0.0354(4) Uani 1 1 d . . . . .
H35 H 0.4371 0.3782 0.2962 0.042 Uiso 1 1 calc R . . . .
C36 C 0.27038(19) 0.35403(10) 0.33668(11) 0.0408(4) Uani 1 1 d . . . . .
H36 H 0.2110 0.3745 0.2990 0.049 Uiso 1 1 calc R . . . .
C37 C 0.22309(18) 0.32180(10) 0.39376(11) 0.0402(4) Uani 1 1 d . . . . .
H37 H 0.1318 0.3204 0.3947 0.048 Uiso 1 1 calc R . . . .
C38 C 0.31117(18) 0.29159(10) 0.44948(10) 0.0368(4) Uani 1 1 d . . . . .
H38 H 0.2791 0.2698 0.4881 0.044 Uiso 1 1 calc R . . . .
C39 C 0.44754(17) 0.29339(9) 0.44849(9) 0.0291(3) Uani 1 1 d . . . . .
H39 H 0.5061 0.2731 0.4866 0.035 Uiso 1 1 calc R . . . .
N2 N 0.5371(3) 0.09509(13) 0.46402(11) 0.0725(6) Uani 1 1 d . . . A 1
C40 C 0.4367(3) 0.09170(13) 0.48373(12) 0.0542(6) Uani 1 1 d . . . A 1
C41 C 0.3115(3) 0.08634(16) 0.50935(15) 0.0695(7) Uani 1 1 d . . . A 1
H41A H 0.2403 0.0987 0.4711 0.104 Uiso 1 1 calc GR . . A 1
H41B H 0.3108 0.1199 0.5488 0.104 Uiso 1 1 calc GR . . A 1
H41C H 0.2993 0.0368 0.5253 0.104 Uiso 1 1 calc GR . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8717(16) . ?
P1 C16 1.8378(18) . ?
P1 C22 1.8331(17) . ?
P2 C1 1.8776(16) . ?
P2 C28 1.8332(17) . ?
P2 C34 1.8290(17) . ?
N1 H1 0.973(5) . ?
N1 C3 1.4024(19) . ?
N1 C10 1.399(2) . ?
C1 H1A 0.9800 . ?
C1 C2 1.495(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.341(2) . ?
C3 C4 1.489(2) . ?
C4 C5 1.393(2) . ?
C4 C9 1.390(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(2) . ?
C10 C15 1.391(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(2) . ?
C16 C21 1.392(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(3) . ?
C22 C27 1.391(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(2) . ?
C28 C33 1.391(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.396(2) . ?
C34 C39 1.396(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9300 . ?
N2 C40 1.141(3) . ?
C40 C41 1.434(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
C16 P1 C1 99.10(7) . . ?
C22 P1 C1 104.24(8) . . ?
C22 P1 C16 102.54(8) . . ?
C28 P2 C1 101.90(7) . . ?
C34 P2 C1 101.16(7) . . ?
C34 P2 C28 102.45(7) . . ?
C3 N1 H1 117.9(13) . . ?
C10 N1 H1 116.0(13) . . ?
C10 N1 C3 126.07(13) . . ?
P1 C1 P2 108.53(7) . . ?
P1 C1 H1A 108.5 . . ?
P2 C1 H1A 108.5 . . ?
C2 C1 P1 108.19(11) . . ?
C2 C1 P2 114.48(11) . . ?
C2 C1 H1A 108.5 . . ?
C1 C2 H2 116.9 . . ?
C3 C2 C1 126.26(14) . . ?
C3 C2 H2 116.9 . . ?
N1 C3 C4 117.59(13) . . ?
C2 C3 N1 121.35(14) . . ?
C2 C3 C4 120.58(14) . . ?
C5 C4 C3 121.16(14) . . ?
C9 C4 C3 120.16(14) . . ?
C9 C4 C5 118.61(15) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(15) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.59(16) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.52(16) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.24(16) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.89(15) . . ?
C8 C9 H9 119.6 . . ?
C11 C10 N1 122.41(15) . . ?
C15 C10 N1 118.62(15) . . ?
C15 C10 C11 118.96(15) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.04(17) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.86(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.11(16) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.87(17) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.14(17) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 P1 117.17(13) . . ?
C21 C16 P1 124.26(14) . . ?
C21 C16 C17 118.53(17) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.93(18) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.99(19) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.76(19) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.79(19) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.96(18) . . ?
C20 C21 H21 120.0 . . ?
C23 C22 P1 125.73(13) . . ?
C23 C22 C27 118.39(16) . . ?
C27 C22 P1 115.82(14) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.69(17) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.29(19) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.54(18) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.34(17) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.73(18) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P2 117.56(13) . . ?
C33 C28 P2 124.27(13) . . ?
C33 C28 C29 118.17(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.70(17) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.22(18) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.68(18) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.57(19) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.66(17) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P2 116.35(13) . . ?
C39 C34 P2 125.56(13) . . ?
C39 C34 C35 117.91(16) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.06(17) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.19(18) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.81(17) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.51(17) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.51(17) . . ?
C38 C39 H39 119.7 . . ?
N2 C40 C41 178.9(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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

data_e17rlw8-Cpd-2a
_database_code_depnum_ccdc_archive 'CCDC 1849269'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-08-22 downloaded from the CCDC.
;
_audit_creation_date             2017-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 P'
_chemical_formula_sum            'C22 H19 P'
_chemical_formula_weight         314.34
_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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.9327(2)
_cell_length_b                   17.7483(3)
_cell_length_c                   6.06371(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1714.68(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2090
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            28027
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3573
_reflns_number_total             3895
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.033
_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)+(0.0360P)²+0.4146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0795
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22)
;
_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 0.07071(3) 0.65090(3) 0.46370(11) 0.02313(13) Uani 1 1 d . . . . .
C1 C -0.04454(13) 0.64895(12) 0.4846(4) 0.0237(4) Uani 1 1 d . . . . .
C2 C -0.08789(14) 0.67614(14) 0.6677(4) 0.0269(5) Uani 1 1 d . . . . .
H2 H -0.0584 0.6928 0.7908 0.032 Uiso 1 1 calc R . . . .
C3 C -0.17545(15) 0.67842(14) 0.6667(4) 0.0313(5) Uani 1 1 d . . . . .
H3 H -0.2041 0.6966 0.7893 0.038 Uiso 1 1 calc R . . . .
C4 C -0.21974(13) 0.65392(14) 0.4850(5) 0.0343(6) Uani 1 1 d . . . . .
H4 H -0.2781 0.6554 0.4855 0.041 Uiso 1 1 calc R . . . .
C5 C -0.17740(15) 0.62715(15) 0.3022(5) 0.0350(6) Uani 1 1 d . . . . .
H5 H -0.2072 0.6102 0.1800 0.042 Uiso 1 1 calc R . . . .
C6 C -0.08996(14) 0.62558(15) 0.3013(4) 0.0301(5) Uani 1 1 d . . . . .
H6 H -0.0617 0.6087 0.1766 0.036 Uiso 1 1 calc R . . . .
C7 C 0.10237(14) 0.65030(14) 0.7510(4) 0.0279(5) Uani 1 1 d . . . . .
H7 H 0.1131 0.6032 0.8118 0.033 Uiso 1 1 calc R . . . .
C8 C 0.11207(13) 0.70869(15) 0.8852(4) 0.0308(5) Uani 1 1 d . . . . .
H8 H 0.1320 0.6962 1.0246 0.037 Uiso 1 1 calc R . . . .
C9 C 0.09692(13) 0.78985(14) 0.8528(4) 0.0277(5) Uani 1 1 d . . . . .
C10 C 0.12244(16) 0.83812(17) 1.0202(5) 0.0402(7) Uani 1 1 d . . . . .
H10 H 0.1458 0.8179 1.1476 0.048 Uiso 1 1 calc R . . . .
C11 C 0.11403(18) 0.91514(18) 1.0028(6) 0.0503(8) Uani 1 1 d . . . . .
H11 H 0.1316 0.9461 1.1174 0.060 Uiso 1 1 calc R . . . .
C12 C 0.07928(16) 0.94644(17) 0.8140(6) 0.0469(8) Uani 1 1 d . . . . .
H12 H 0.0749 0.9985 0.7993 0.056 Uiso 1 1 calc R . . . .
C13 C 0.05124(16) 0.89940(15) 0.6480(5) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.0267 0.9200 0.5226 0.045 Uiso 1 1 calc R . . . .
C14 C 0.05924(14) 0.82209(14) 0.6662(4) 0.0293(5) Uani 1 1 d . . . . .
H14 H 0.0395 0.7912 0.5538 0.035 Uiso 1 1 calc R . . . .
C15 C 0.08980(14) 0.55397(13) 0.3804(4) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.0488 0.5187 0.4159 0.036 Uiso 1 1 calc R . . . .
C16 C 0.15739(14) 0.52906(13) 0.2728(4) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.1561 0.4787 0.2302 0.036 Uiso 1 1 calc R . . . .
C17 C 0.23410(13) 0.57123(13) 0.2126(4) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.27048(13) 0.62466(14) 0.3494(4) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.2467 0.6347 0.4863 0.035 Uiso 1 1 calc R . . . .
C19 C 0.34204(15) 0.66325(15) 0.2840(5) 0.0366(6) Uani 1 1 d . . . . .
H19 H 0.3660 0.6989 0.3770 0.044 Uiso 1 1 calc R . . . .
C20 C 0.37791(16) 0.64859(14) 0.0799(5) 0.0364(6) Uani 1 1 d . . . . .
H20 H 0.4254 0.6749 0.0349 0.044 Uiso 1 1 calc R . . . .
C21 C 0.34302(14) 0.59496(14) -0.0557(5) 0.0356(6) Uani 1 1 d . . . . .
H21 H 0.3670 0.5851 -0.1924 0.043 Uiso 1 1 calc R . . . .
C22 C 0.27261(14) 0.55573(13) 0.0101(4) 0.0304(5) Uani 1 1 d . . . . .
H22 H 0.2505 0.5186 -0.0810 0.037 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 C1 1.841(2) . ?
P1 C7 1.813(2) . ?
P1 C15 1.819(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.379(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.393(3) . ?
C7 C8 1.327(4) . ?
C8 C9 1.474(3) . ?
C9 C10 1.389(4) . ?
C9 C14 1.403(3) . ?
C10 C11 1.378(4) . ?
C11 C12 1.388(5) . ?
C12 C13 1.382(4) . ?
C13 C14 1.382(4) . ?
C15 C16 1.335(3) . ?
C16 C17 1.479(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.388(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.379(3) . ?

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
C7 P1 C1 102.18(11) . . ?
C7 P1 C15 102.40(12) . . ?
C15 P1 C1 99.68(10) . . ?
C2 C1 P1 122.87(18) . . ?
C6 C1 P1 118.02(18) . . ?
C6 C1 C2 118.9(2) . . ?
C1 C2 C3 120.1(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.0(2) . . ?
C4 C5 C6 119.9(2) . . ?
C1 C6 C5 120.8(2) . . ?
C8 C7 P1 128.10(19) . . ?
C7 C8 C9 131.5(2) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C14 117.6(2) . . ?
C14 C9 C8 125.2(2) . . ?
C11 C10 C9 121.8(3) . . ?
C10 C11 C12 120.0(3) . . ?
C13 C12 C11 119.2(3) . . ?
C12 C13 C14 120.8(3) . . ?
C13 C14 C9 120.6(2) . . ?
C16 C15 P1 125.74(19) . . ?
C15 C16 C17 128.3(2) . . ?
C18 C17 C16 123.0(2) . . ?
C18 C17 C22 118.4(2) . . ?
C22 C17 C16 118.6(2) . . ?
C17 C18 C19 120.7(2) . . ?
C20 C19 C18 120.0(2) . . ?
C21 C20 C19 119.8(2) . . ?
C20 C21 C22 120.4(3) . . ?
C21 C22 C17 120.7(2) . . ?

#===end



