# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_160511_s2_lgc
_database_code_depnum_ccdc_archive 'CCDC 1553225'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        lgc-108
_chemical_formula_moiety         'C33 H39 P, C2 F6 N O4 S2'
_chemical_formula_sum            'C35 H39 F6 N O4 P S2'
_chemical_formula_weight         746.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s2f6
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.7167(3)
_cell_length_b                   17.3160(6)
_cell_length_c                   21.7331(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.549(3)
_cell_angle_gamma                90
_cell_volume                     3569.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8500
_cell_measurement_theta_min      3.3690
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   13.40   0.7000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   53.90   0.7000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   38.0000 -120.0000 107

#__ type_ start__ end____ width___ exp.time_
  3 omega  -74.00  -46.70   0.7000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  178.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   22.40   0.7000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00   -4.90   0.7000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -38.0000   60.0000 113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144486000
_diffrn_orient_matrix_UB_12      -0.0188638000
_diffrn_orient_matrix_UB_13      -0.0296729000
_diffrn_orient_matrix_UB_21      -0.0065803000
_diffrn_orient_matrix_UB_22      0.0363573000
_diffrn_orient_matrix_UB_23      -0.0153964000
_diffrn_orient_matrix_UB_31      0.0730922000
_diffrn_orient_matrix_UB_32      -0.0004529000
_diffrn_orient_matrix_UB_33      0.0001797000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4735
_reflns_number_total             7283
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.081
_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     457
_refine_ls_number_reflns         7283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.033
_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)+(0.1517P)²+4.8504P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2986
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33A) = Uanis(C33B)
Uanis(C32A) = Uanis(C32B)
Uanis(F5) = Uanis(F5A)
3. Others
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=FVAR(1)
 Sof(F5A)=1-FVAR(2)
 Sof(F5)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C31(H31C,H31D),
 C32A(H32A,H32B), C32B(H32C,H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C24(H24)
4.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F)
;
_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
C1 C 0.4658(5) 0.5618(4) 0.3234(3) 0.0732(15) Uani 1 1 d . . . . .
C2 C 0.5399(5) 0.4916(3) 0.3175(3) 0.0686(13) Uani 1 1 d . . . . .
H2 H 0.5932 0.4891 0.2869 0.082 Uiso 1 1 calc R . . . .
C3 C 0.5365(7) 0.4287(4) 0.3540(3) 0.0872(17) Uani 1 1 d . . . . .
H3 H 0.5879 0.3850 0.3483 0.105 Uiso 1 1 calc R . . . .
C4 C 0.4523(5) 0.4291(3) 0.4024(3) 0.0680(13) Uani 1 1 d . . . . .
C5 C 0.4407(6) 0.3639(4) 0.4391(3) 0.0778(15) Uani 1 1 d . . . . .
C6 C 0.5105(8) 0.2931(4) 0.4314(4) 0.098(2) Uani 1 1 d . . . . .
H6 H 0.5636 0.2893 0.4007 0.118 Uiso 1 1 calc R . . . .
C7 C 0.4998(9) 0.2297(5) 0.4695(4) 0.113(2) Uani 1 1 d . . . . .
H7 H 0.5459 0.1840 0.4639 0.135 Uiso 1 1 calc R . . . .
C8 C 0.4212(9) 0.2339(5) 0.5157(5) 0.125(3) Uani 1 1 d . . . . .
H8 H 0.4133 0.1907 0.5401 0.150 Uiso 1 1 calc R . . . .
C9 C 0.3567(8) 0.2996(5) 0.5253(4) 0.105(2) Uani 1 1 d . . . . .
C10 C 0.2758(8) 0.3064(5) 0.5724(3) 0.096(2) Uani 1 1 d . . . . .
H10 H 0.2709 0.2648 0.5988 0.116 Uiso 1 1 calc R . . . .
C11 C 0.2031(11) 0.3751(7) 0.5796(4) 0.137(4) Uani 1 1 d . . . . .
H11 H 0.1482 0.3781 0.6096 0.165 Uiso 1 1 calc R . . . .
C12 C 0.2134(8) 0.4352(6) 0.5432(3) 0.123(3) Uani 1 1 d . . . . .
H12 H 0.1662 0.4804 0.5492 0.147 Uiso 1 1 calc R . . . .
C13 C 0.2905(5) 0.4343(4) 0.4970(2) 0.0709(15) Uani 1 1 d . . . . .
C14 C 0.3658(6) 0.3681(3) 0.4846(2) 0.0678(13) Uani 1 1 d . . . . .
C15 C 0.3010(6) 0.5066(3) 0.4556(3) 0.0789(17) Uani 1 1 d . . . . .
C16 C 0.2366(8) 0.5747(4) 0.4647(3) 0.096(2) Uani 1 1 d . . . . .
H16 H 0.1835 0.5796 0.4953 0.115 Uiso 1 1 calc R . . . .
C17 C 0.2538(8) 0.6345(4) 0.4273(3) 0.0929(19) Uani 1 1 d . . . . .
H17 H 0.2104 0.6805 0.4344 0.112 Uiso 1 1 calc R . . . .
C18 C 0.3258(6) 0.6358(3) 0.3811(3) 0.0714(14) Uani 1 1 d . . . . .
H18 H 0.3316 0.6803 0.3578 0.086 Uiso 1 1 calc R . . . .
C19 C 0.3924(6) 0.5664(3) 0.3694(2) 0.0721(14) Uani 1 1 d . . . . .
C20 C 0.3860(5) 0.4975(3) 0.4081(2) 0.0566(11) Uani 1 1 d . . . . .
C21 C 0.4730(5) 0.6286(3) 0.2771(2) 0.0603(12) Uani 1 1 d . . . . .
H21A H 0.5626 0.6262 0.2643 0.072 Uiso 1 1 calc R . . . .
H21B H 0.4694 0.6773 0.2987 0.072 Uiso 1 1 calc R . . . .
C22 C 0.3642(6) 0.6960(3) 0.1510(2) 0.0639(12) Uani 1 1 d . . . . .
H22A H 0.2818 0.6990 0.1167 0.077 Uiso 1 1 calc R . . . .
H22B H 0.3759 0.7461 0.1715 0.077 Uiso 1 1 calc R . . . .
C23 C 0.4897(7) 0.6807(4) 0.1240(4) 0.096(2) Uani 1 1 d . . . . .
H23A H 0.5733 0.6838 0.1577 0.116 Uiso 1 1 calc R . . . .
H23B H 0.4834 0.6282 0.1080 0.116 Uiso 1 1 calc R . . . .
C24 C 0.5081(10) 0.7333(5) 0.0728(4) 0.131(3) Uani 1 1 d . . . . .
H24 H 0.4492 0.7759 0.0624 0.157 Uiso 1 1 calc R . . . .
C25 C 0.6116(12) 0.7193(7) 0.0410(6) 0.171(5) Uani 1 1 d . . . . .
H25A H 0.5699 0.7087 -0.0025 0.257 Uiso 1 1 calc GR . . . .
H25B H 0.6661 0.6755 0.0592 0.257 Uiso 1 1 calc GR . . . .
H25C H 0.6717 0.7637 0.0436 0.257 Uiso 1 1 calc GR . . . .
C26 C 0.3240(5) 0.5304(3) 0.1747(3) 0.0652(12) Uani 1 1 d . . . . .
H26A H 0.4166 0.5176 0.1678 0.078 Uiso 1 1 calc R . . . .
H26B H 0.3031 0.4945 0.2057 0.078 Uiso 1 1 calc R . . . .
C27 C 0.2160(6) 0.5188(3) 0.1130(3) 0.0735(14) Uani 1 1 d . . . . .
H27A H 0.1227 0.5266 0.1211 0.088 Uiso 1 1 calc R . . . .
H27B H 0.2308 0.5585 0.0836 0.088 Uiso 1 1 calc R . . . .
C28 C 0.2182(11) 0.4429(5) 0.0821(4) 0.127(3) Uani 1 1 d . . . . .
H28A H 0.1271 0.4369 0.0536 0.152 Uiso 1 1 calc R . . . .
H28B H 0.2872 0.4467 0.0560 0.152 Uiso 1 1 calc R . . . .
C29 C 0.2439(15) 0.3781(6) 0.1133(6) 0.184(5) Uani 1 1 d . . . . .
H29A H 0.1573 0.3502 0.1105 0.276 Uiso 1 1 calc GR . . . .
H29B H 0.2851 0.3890 0.1567 0.276 Uiso 1 1 calc GR . . . .
H29C H 0.3080 0.3475 0.0956 0.276 Uiso 1 1 calc GR . . . .
C30 C 0.1607(5) 0.6482(3) 0.2248(3) 0.0625(12) Uani 1 1 d . . . . .
H30A H 0.0870 0.6314 0.1897 0.075 Uiso 1 1 calc R . . . .
H30B H 0.1511 0.6184 0.2614 0.075 Uiso 1 1 calc R . . . .
C31 C 0.1368(6) 0.7330(3) 0.2376(3) 0.0733(14) Uani 1 1 d . . . . .
H31A H 0.1121 0.7607 0.1979 0.088 Uiso 0.523(10) 1 calc R . P A 1
H31B H 0.2234 0.7551 0.2620 0.088 Uiso 0.523(10) 1 calc R . P A 1
H31C H 0.1661 0.7642 0.2056 0.088 Uiso 0.477(10) 1 calc R . P A 2
H31D H 0.1952 0.7471 0.2781 0.088 Uiso 0.477(10) 1 calc R . P A 2
C32A C 0.0180(17) 0.7430(10) 0.2740(8) 0.085(3) Uani 0.523(10) 1 d . . P A 1
H32A H 0.0511 0.7222 0.3160 0.102 Uiso 0.523(10) 1 calc R . P A 1
H32B H 0.0023 0.7978 0.2784 0.102 Uiso 0.523(10) 1 calc R . P A 1
C32B C -0.0186(18) 0.7513(11) 0.2377(9) 0.085(3) Uani 0.477(10) 1 d . . P A 2
H32C H -0.0319 0.8067 0.2395 0.102 Uiso 0.477(10) 1 calc R . P A 2
H32D H -0.0796 0.7319 0.1994 0.102 Uiso 0.477(10) 1 calc R . P A 2
C33A C -0.1180(16) 0.7069(10) 0.2465(9) 0.105(4) Uani 0.523(10) 1 d . . P A 1
H33A H -0.1503 0.7245 0.2039 0.157 Uiso 0.523(10) 1 calc GR . P A 1
H33B H -0.1856 0.7207 0.2709 0.157 Uiso 0.523(10) 1 calc GR . P A 1
H33C H -0.1071 0.6518 0.2467 0.157 Uiso 0.523(10) 1 calc GR . P A 1
C33B C -0.0540(19) 0.7134(11) 0.2941(10) 0.105(4) Uani 0.477(10) 1 d . . P A 2
H33D H -0.0767 0.6601 0.2848 0.157 Uiso 0.477(10) 1 calc GR . P A 2
H33E H -0.1335 0.7390 0.3046 0.157 Uiso 0.477(10) 1 calc GR . P A 2
H33F H 0.0254 0.7168 0.3290 0.157 Uiso 0.477(10) 1 calc GR . P A 2
P1 P 0.33037(12) 0.62606(7) 0.20686(5) 0.0524(3) Uani 1 1 d . . . . .
C34 C -0.3126(7) 0.4510(4) 0.0888(3) 0.0887(18) Uani 1 1 d . . . . .
C35 C 0.0332(10) 0.4366(4) 0.3002(4) 0.115(3) Uani 1 1 d . . . . .
F1 F -0.4160(5) 0.4960(3) 0.0602(2) 0.1312(17) Uani 1 1 d . . . . .
F2 F -0.3668(6) 0.3883(3) 0.1092(3) 0.147(2) Uani 1 1 d . . . . .
F3 F -0.2419(7) 0.4300(3) 0.0476(2) 0.150(2) Uani 1 1 d . . . . .
F4 F 0.0603(7) 0.3961(3) 0.3515(2) 0.158(2) Uani 1 1 d . . . . .
F5 F -0.0013(19) 0.5076(5) 0.3081(4) 0.163(5) Uani 0.75(2) 1 d . . P B 1
F6 F 0.1585(6) 0.4473(5) 0.2841(3) 0.207(4) Uani 1 1 d . . . . .
N1 N -0.0850(4) 0.4452(3) 0.1806(2) 0.0748(13) Uani 1 1 d . . . . .
O1 O -0.1450(4) 0.5642(3) 0.1230(2) 0.0941(13) Uani 1 1 d . . . . .
O2 O -0.2993(4) 0.5235(3) 0.19245(19) 0.0867(12) Uani 1 1 d . . . . .
O3 O -0.0104(7) 0.3206(3) 0.2284(3) 0.1251(19) Uani 1 1 d . . . . .
O4 O -0.2112(5) 0.3799(3) 0.2576(3) 0.1214(19) Uani 1 1 d . . . . .
S1 S -0.20388(12) 0.50385(8) 0.15366(6) 0.0611(4) Uani 1 1 d . . . . .
S2 S -0.08382(15) 0.38794(8) 0.23701(7) 0.0717(4) Uani 1 1 d . . . . .
F5A F -0.070(6) 0.4904(16) 0.3177(14) 0.163(5) Uani 0.25(2) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.432(8) . ?
C1 C19 1.352(8) . ?
C1 C21 1.545(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.350(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.468(8) . ?
C4 C5 1.400(8) . ?
C4 C20 1.367(7) . ?
C5 C6 1.429(9) . ?
C5 C14 1.351(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.337(12) . ?
C9 C10 1.424(11) . ?
C9 C14 1.495(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.324(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(8) . ?
C13 C14 1.417(8) . ?
C13 C15 1.559(9) . ?
C15 C16 1.370(9) . ?
C15 C20 1.463(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.344(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(8) . ?
C19 C20 1.469(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 P1 1.826(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(7) . ?
C22 P1 1.795(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.479(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.526(7) . ?
C26 P1 1.793(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.478(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.306(13) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.522(7) . ?
C30 P1 1.815(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32A 1.544(16) . ?
C31 C32B 1.543(17) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.47(3) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C32B C33B 1.50(3) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34 F1 1.316(7) . ?
C34 F2 1.324(8) . ?
C34 F3 1.294(7) . ?
C34 S1 1.814(7) . ?
C35 F4 1.295(7) . ?
C35 F5 1.296(13) . ?
C35 F6 1.350(11) . ?
C35 S2 1.791(7) . ?
C35 F5A 1.48(5) . ?
N1 S1 1.554(4) . ?
N1 S2 1.574(4) . ?
O1 S1 1.425(4) . ?
O2 S1 1.423(4) . ?
O3 S2 1.401(5) . ?
O4 S2 1.412(5) . ?

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
C2 C1 C21 118.9(5) . . ?
C19 C1 C2 118.2(5) . . ?
C19 C1 C21 122.9(6) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 122.1(5) . . ?
C20 C4 C3 114.6(5) . . ?
C20 C4 C5 123.3(5) . . ?
C4 C5 C6 121.8(6) . . ?
C14 C5 C4 119.7(6) . . ?
C14 C5 C6 118.5(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 122.2(8) . . ?
C8 C9 C14 119.5(8) . . ?
C10 C9 C14 118.2(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(9) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 118.3 . . ?
C11 C12 C13 123.4(10) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 122.3(7) . . ?
C12 C13 C15 121.8(7) . . ?
C14 C13 C15 116.0(4) . . ?
C5 C14 C9 120.1(6) . . ?
C5 C14 C13 124.5(5) . . ?
C13 C14 C9 115.4(6) . . ?
C16 C15 C13 121.2(6) . . ?
C16 C15 C20 122.7(6) . . ?
C20 C15 C13 116.0(5) . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.9(7) . . ?
C17 C16 H16 121.6 . . ?
C16 C17 H17 115.9 . . ?
C18 C17 C16 128.1(7) . . ?
C18 C17 H17 115.9 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.9(6) . . ?
C19 C18 H18 121.6 . . ?
C1 C19 C18 121.3(6) . . ?
C1 C19 C20 118.0(5) . . ?
C18 C19 C20 120.7(5) . . ?
C4 C20 C15 120.4(5) . . ?
C4 C20 C19 125.0(5) . . ?
C15 C20 C19 114.6(5) . . ?
C1 C21 H21A 109.0 . . ?
C1 C21 H21B 109.0 . . ?
C1 C21 P1 113.1(3) . . ?
H21A C21 H21B 107.8 . . ?
P1 C21 H21A 109.0 . . ?
P1 C21 H21B 109.0 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 P1 115.7(4) . . ?
P1 C22 H22A 108.4 . . ?
P1 C22 H22B 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.5(6) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C27 C26 P1 115.1(4) . . ?
P1 C26 H26A 108.5 . . ?
P1 C26 H26B 108.5 . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 116.2(6) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C27 C28 H28A 106.5 . . ?
C27 C28 H28B 106.5 . . ?
H28A C28 H28B 106.5 . . ?
C29 C28 C27 123.2(9) . . ?
C29 C28 H28A 106.5 . . ?
C29 C28 H28B 106.5 . . ?
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 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C31 C30 P1 115.1(4) . . ?
P1 C30 H30A 108.5 . . ?
P1 C30 H30B 108.5 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 H31C 109.0 . . ?
C30 C31 H31D 109.0 . . ?
C30 C31 C32A 111.2(8) . . ?
C30 C31 C32B 112.7(8) . . ?
H31A C31 H31B 108.0 . . ?
H31C C31 H31D 107.8 . . ?
C32A C31 H31A 109.4 . . ?
C32A C31 H31B 109.4 . . ?
C32B C31 H31C 109.0 . . ?
C32B C31 H31D 109.0 . . ?
C31 C32A H32A 108.1 . . ?
C31 C32A H32B 108.1 . . ?
H32A C32A H32B 107.3 . . ?
C33A C32A C31 116.9(13) . . ?
C33A C32A H32A 108.1 . . ?
C33A C32A H32B 108.1 . . ?
C31 C32B H32C 110.1 . . ?
C31 C32B H32D 110.1 . . ?
H32C C32B H32D 108.4 . . ?
C33B C32B C31 108.1(14) . . ?
C33B C32B H32C 110.1 . . ?
C33B C32B H32D 110.1 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C22 P1 C21 109.4(2) . . ?
C22 P1 C30 108.1(2) . . ?
C26 P1 C21 107.7(2) . . ?
C26 P1 C22 110.8(2) . . ?
C26 P1 C30 108.8(2) . . ?
C30 P1 C21 112.1(2) . . ?
F1 C34 F2 108.9(6) . . ?
F1 C34 S1 108.9(5) . . ?
F2 C34 S1 111.2(5) . . ?
F3 C34 F1 107.8(6) . . ?
F3 C34 F2 108.1(6) . . ?
F3 C34 S1 111.8(5) . . ?
F4 C35 F5 114.1(9) . . ?
F4 C35 F6 105.8(8) . . ?
F4 C35 S2 112.5(5) . . ?
F4 C35 F5A 98.1(14) . . ?
F5 C35 F6 100.2(10) . . ?
F5 C35 S2 114.1(7) . . ?
F6 C35 S2 108.9(7) . . ?
F6 C35 F5A 132.8(16) . . ?
F5A C35 S2 98.1(14) . . ?
S1 N1 S2 125.8(3) . . ?
N1 S1 C34 102.9(3) . . ?
O1 S1 C34 103.4(3) . . ?
O1 S1 N1 108.4(2) . . ?
O2 S1 C34 103.7(3) . . ?
O2 S1 N1 117.3(2) . . ?
O2 S1 O1 118.8(3) . . ?
N1 S2 C35 101.3(3) . . ?
O3 S2 C35 103.7(4) . . ?
O3 S2 N1 109.7(3) . . ?
O3 S2 O4 117.9(4) . . ?
O4 S2 C35 104.9(4) . . ?
O4 S2 N1 116.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_161109_s1_lgc
_database_code_depnum_ccdc_archive 'CCDC 1553224'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        lgc-107
_chemical_formula_moiety         'C33 H40 P, Br'
_chemical_formula_sum            'C33 H40 Br P'
_chemical_formula_weight         547.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3p1br1
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'
Br Br -0.2901 2.4595 '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                   18.0756(10)
_cell_length_b                   9.2768(5)
_cell_length_c                   19.0097(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.079(5)
_cell_angle_gamma                90
_cell_volume                     3175.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1430
_cell_measurement_theta_min      3.2550
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14212
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8303
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   36.40   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   77.40   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   46.00   81.00   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   77.60   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000   90.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0336242000
_diffrn_orient_matrix_UB_12      0.0088482000
_diffrn_orient_matrix_UB_13      0.0161283000
_diffrn_orient_matrix_UB_21      -0.0204976000
_diffrn_orient_matrix_UB_22      -0.0191196000
_diffrn_orient_matrix_UB_23      -0.0321942000
_diffrn_orient_matrix_UB_31      0.0012855000
_diffrn_orient_matrix_UB_32      -0.0734969000
_diffrn_orient_matrix_UB_33      0.0103161000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2783
_reflns_number_total             6471
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      0.996
_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)+(0.1078P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14A-C15A
 1.4 with sigma of 0.02
 C6A-C7A = C6A-C5A = C6A-C20A = C20A-C10A = C10A-C9A = C9A-C8A = C8A-C7A
 1.4 with sigma of 0.02
 C14A-C15A = C14A-C20A = C14A-C13A = C13A-C12A = C12A-C11A = C11A-C10A = C10A-
 C20A
 1.4 with sigma of 0.02
 C21-C2 = C21-C2A
 1.5 with sigma of 0.02
 C14-C15 = C14-C20 = C14-C13 = C13-C12 = C12-C11 = C11-C10 = C10-C20
 1.4 with sigma of 0.02
 C6-C7 = C6-C5 = C6-C20 = C20-C10 = C10-C9 = C9-C8 = C8-C7
 1.4 with sigma of 0.02
 C2A-C18A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C15) = Uanis(C15A)
Uanis(C4) = Uanis(C4A)
Uanis(C1) = Uanis(C1A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C5) = Uanis(C5A)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C20) = Uanis(C20A)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
4. Others
 Sof(H21C)=Sof(H21D)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(C20A)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21(H21C,H21D), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
  C11A(H11A), C12A(H12A), C13A(H13A), C16A(H16A), C17A(H17A), C18A(H18A)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_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
P1 P 0.31024(8) 0.02705(14) 0.85575(7) 0.0912(4) Uani 1 1 d . . . . .
C21 C 0.3486(3) 0.1745(5) 0.8100(2) 0.0977(14) Uani 1 1 d D . . . .
H21A H 0.3324 0.1692 0.7600 0.117 Uiso 0.559(3) 1 calc R . P A 1
H21B H 0.3315 0.2651 0.8281 0.117 Uiso 0.559(3) 1 calc R . P A 1
H21C H 0.3288 0.1673 0.7610 0.117 Uiso 0.441(3) 1 calc R . P A 2
H21D H 0.3282 0.2620 0.8285 0.117 Uiso 0.441(3) 1 calc R . P A 2
C22 C 0.2125(3) 0.0378(5) 0.8359(3) 0.1018(15) Uani 1 1 d . . . . .
H22A H 0.1965 0.1348 0.8460 0.122 Uiso 1 1 calc R . . . .
H22B H 0.2013 0.0214 0.7857 0.122 Uiso 1 1 calc R . . . .
C23 C 0.1673(3) -0.0684(7) 0.8761(3) 0.1131(16) Uani 1 1 d . . . . .
H23A H 0.1766 -0.0505 0.9263 0.136 Uiso 1 1 calc R . . . .
H23B H 0.1835 -0.1658 0.8670 0.136 Uiso 1 1 calc R . . . .
C24 C 0.0828(4) -0.0560(9) 0.8546(4) 0.150(2) Uani 1 1 d . . . . .
H24A H 0.0677 0.0435 0.8598 0.181 Uiso 1 1 calc R . . . .
H24B H 0.0733 -0.0814 0.8051 0.181 Uiso 1 1 calc R . . . .
C25 C 0.0362(4) -0.1511(10) 0.8977(5) 0.219(4) Uani 1 1 d . . . . .
H25A H 0.0632 -0.2375 0.9108 0.328 Uiso 1 1 calc GR . . . .
H25B H -0.0091 -0.1758 0.8702 0.328 Uiso 1 1 calc GR . . . .
H25C H 0.0249 -0.1006 0.9395 0.328 Uiso 1 1 calc GR . . . .
C26 C 0.3327(3) 0.0413(6) 0.9488(3) 0.1086(16) Uani 1 1 d . . . . .
H26A H 0.3190 -0.0485 0.9704 0.130 Uiso 1 1 calc R . . . .
H26B H 0.3861 0.0516 0.9575 0.130 Uiso 1 1 calc R . . . .
C27 C 0.2969(3) 0.1621(6) 0.9850(3) 0.1218(17) Uani 1 1 d . . . . .
H27A H 0.3026 0.2504 0.9587 0.146 Uiso 1 1 calc R . . . .
H27B H 0.2442 0.1427 0.9850 0.146 Uiso 1 1 calc R . . . .
C28 C 0.3289(5) 0.1829(9) 1.0586(4) 0.190(3) Uani 1 1 d . . . . .
H28A H 0.3803 0.2125 1.0580 0.227 Uiso 1 1 calc R . . . .
H28B H 0.3284 0.0913 1.0831 0.227 Uiso 1 1 calc R . . . .
C29 C 0.2875(6) 0.2960(10) 1.1004(4) 0.224(4) Uani 1 1 d . . . . .
H29A H 0.2867 0.3867 1.0760 0.336 Uiso 1 1 calc GR . . . .
H29B H 0.3126 0.3072 1.1467 0.336 Uiso 1 1 calc GR . . . .
H29C H 0.2375 0.2642 1.1043 0.336 Uiso 1 1 calc GR . . . .
C30 C 0.3430(3) -0.1429(5) 0.8270(3) 0.1113(16) Uani 1 1 d . . . . .
H30A H 0.3078 -0.2161 0.8387 0.134 Uiso 1 1 calc R . . . .
H30B H 0.3421 -0.1402 0.7759 0.134 Uiso 1 1 calc R . . . .
C31 C 0.4174(3) -0.1902(6) 0.8550(4) 0.134(2) Uani 1 1 d . . . . .
H31A H 0.4167 -0.2173 0.9043 0.161 Uiso 1 1 calc R . . . .
H31B H 0.4525 -0.1117 0.8522 0.161 Uiso 1 1 calc R . . . .
C32 C 0.4422(4) -0.3230(8) 0.8109(5) 0.192(4) Uani 1 1 d . . . . .
H32A H 0.4149 -0.4071 0.8245 0.230 Uiso 1 1 calc R . . . .
H32B H 0.4276 -0.3045 0.7614 0.230 Uiso 1 1 calc R . . . .
C33 C 0.5165(5) -0.3560(10) 0.8178(5) 0.209(3) Uani 1 1 d . . . . .
H33A H 0.5441 -0.2788 0.7989 0.314 Uiso 1 1 calc GR . . . .
H33B H 0.5247 -0.4433 0.7924 0.314 Uiso 1 1 calc GR . . . .
H33C H 0.5328 -0.3692 0.8668 0.314 Uiso 1 1 calc GR . . . .
C1 C 0.4854(9) 0.1207(10) 0.7857(5) 0.092(3) Uani 0.559(3) 1 d . . P A 1
C2 C 0.4320(8) 0.167(3) 0.8204(12) 0.095(5) Uani 0.559(3) 1 d D . P A 1
C3 C 0.4625(8) 0.2604(13) 0.8814(8) 0.101(4) Uani 0.559(3) 1 d . . P A 1
H3 H 0.4285 0.3100 0.9063 0.121 Uiso 0.559(3) 1 calc R . P A 1
C4 C 0.5395(8) 0.2783(9) 0.9039(5) 0.107(2) Uani 0.559(3) 1 d . . P A 1
H4 H 0.5543 0.3333 0.9435 0.129 Uiso 0.559(3) 1 calc R . P A 1
C5 C 0.5906(6) 0.2140(16) 0.8665(7) 0.073(3) Uani 0.559(3) 1 d D . P A 1
C6 C 0.6677(8) 0.2209(13) 0.8860(6) 0.096(4) Uani 0.559(3) 1 d D . P A 1
C7 C 0.6949(8) 0.3017(13) 0.9437(7) 0.106(3) Uani 0.559(3) 1 d D . P A 1
H7 H 0.6624 0.3572 0.9677 0.127 Uiso 0.559(3) 1 calc R . P A 1
C8 C 0.7693(8) 0.3010(14) 0.9662(7) 0.097(4) Uani 0.559(3) 1 d D . P A 1
H8 H 0.7836 0.3449 1.0092 0.116 Uiso 0.559(3) 1 calc R . P A 1
C9 C 0.8254(9) 0.2398(19) 0.9296(8) 0.114(4) Uani 0.559(3) 1 d D . P A 1
H9 H 0.8760 0.2543 0.9405 0.137 Uiso 0.559(3) 1 calc R . P A 1
C10 C 0.7936(10) 0.151(3) 0.8727(8) 0.103(3) Uani 0.559(3) 1 d D . P A 1
C11 C 0.8455(9) 0.0812(17) 0.8316(7) 0.133(5) Uani 0.559(3) 1 d D . P A 1
H11 H 0.8964 0.0866 0.8440 0.159 Uiso 0.559(3) 1 calc R . P A 1
C12 C 0.8167(7) 0.0035(17) 0.7713(7) 0.114(4) Uani 0.559(3) 1 d D . P A 1
H12 H 0.8506 -0.0452 0.7459 0.137 Uiso 0.559(3) 1 calc R . P A 1
C13 C 0.7435(8) -0.0065(17) 0.7471(7) 0.110(5) Uani 0.559(3) 1 d D . P A 1
H13 H 0.7279 -0.0572 0.7062 0.132 Uiso 0.559(3) 1 calc R . P A 1
C14 C 0.6923(7) 0.0649(12) 0.7879(6) 0.084(3) Uani 0.559(3) 1 d D . P A 1
C15 C 0.6155(5) 0.0596(10) 0.7661(4) 0.0825(18) Uani 0.559(3) 1 d D . P A 1
C16 C 0.5897(5) -0.0148(9) 0.7064(5) 0.103(2) Uani 0.559(3) 1 d . . P A 1
H16 H 0.6231 -0.0602 0.6792 0.123 Uiso 0.559(3) 1 calc R . P A 1
C17 C 0.5128(6) -0.0226(10) 0.6860(5) 0.115(2) Uani 0.559(3) 1 d . . P A 1
H17 H 0.4961 -0.0725 0.6452 0.138 Uiso 0.559(3) 1 calc R . P A 1
C18 C 0.4637(7) 0.0403(12) 0.7242(6) 0.091(3) Uani 0.559(3) 1 d . . P A 1
H18 H 0.4133 0.0309 0.7100 0.110 Uiso 0.559(3) 1 calc R . P A 1
C19 C 0.5614(6) 0.1292(16) 0.8037(8) 0.064(3) Uani 0.559(3) 1 d . . P A 1
C20 C 0.7166(9) 0.139(4) 0.8511(15) 0.081(6) Uani 0.559(3) 1 d D . P A 1
C1A C 0.4835(11) 0.2312(15) 0.8562(8) 0.092(3) Uani 0.441(3) 1 d . . P A 2
C2A C 0.4312(10) 0.198(4) 0.8098(15) 0.095(5) Uani 0.441(3) 1 d D . P A 2
C3A C 0.4592(11) 0.1098(17) 0.7459(11) 0.101(4) Uani 0.441(3) 1 d . . P A 2
H3A H 0.4258 0.0762 0.7096 0.121 Uiso 0.441(3) 1 calc R . P A 2
C4A C 0.5277(9) 0.0862(12) 0.7452(7) 0.107(2) Uani 0.441(3) 1 d . . P A 2
H4A H 0.5430 0.0338 0.7074 0.129 Uiso 0.441(3) 1 calc R . P A 2
C5A C 0.5884(9) 0.137(3) 0.8020(11) 0.073(3) Uani 0.441(3) 1 d D . P A 2
C6A C 0.6634(10) 0.1036(15) 0.7983(7) 0.096(4) Uani 0.441(3) 1 d D . P A 2
C7A C 0.6964(10) 0.0221(16) 0.7489(9) 0.106(3) Uani 0.441(3) 1 d D . P A 2
H7A H 0.6691 -0.0007 0.7066 0.127 Uiso 0.441(3) 1 calc R . P A 2
C8A C 0.7705(11) -0.028(2) 0.7606(10) 0.097(4) Uani 0.441(3) 1 d D . P A 2
H8A H 0.7833 -0.1108 0.7369 0.116 Uiso 0.441(3) 1 calc R . P A 2
C9A C 0.8255(12) 0.039(2) 0.8052(11) 0.114(4) Uani 0.441(3) 1 d D . P A 2
H9A H 0.8761 0.0202 0.8061 0.137 Uiso 0.441(3) 1 calc R . P A 2
C10A C 0.7926(12) 0.141(4) 0.8494(12) 0.103(3) Uani 0.441(3) 1 d D . P A 2
C11A C 0.8417(13) 0.194(2) 0.9073(10) 0.133(5) Uani 0.441(3) 1 d D . P A 2
H11A H 0.8924 0.1748 0.9104 0.159 Uiso 0.441(3) 1 calc R . P A 2
C12A C 0.8102(10) 0.277(3) 0.9592(10) 0.114(4) Uani 0.441(3) 1 d D . P A 2
H12A H 0.8418 0.3092 0.9971 0.137 Uiso 0.441(3) 1 calc R . P A 2
C13A C 0.7341(11) 0.314(2) 0.9581(10) 0.110(5) Uani 0.441(3) 1 d D . P A 2
H13A H 0.7160 0.3786 0.9896 0.132 Uiso 0.441(3) 1 calc R . P A 2
C14A C 0.6879(9) 0.2420(19) 0.9044(9) 0.084(3) Uani 0.441(3) 1 d D . P A 2
C15A C 0.6121(7) 0.2692(12) 0.9086(6) 0.0825(18) Uani 0.441(3) 1 d D . P A 2
C16A C 0.5840(6) 0.3491(13) 0.9612(5) 0.103(2) Uani 0.441(3) 1 d . . P A 2
H16A H 0.6168 0.3913 0.9956 0.123 Uiso 0.441(3) 1 calc R . P A 2
C17A C 0.5100(7) 0.3680(14) 0.9642(6) 0.115(2) Uani 0.441(3) 1 d . . P A 2
H17A H 0.4941 0.4211 1.0015 0.138 Uiso 0.441(3) 1 calc R . P A 2
C18A C 0.4538(8) 0.3089(15) 0.9118(7) 0.091(3) Uani 0.441(3) 1 d D . P A 2
H18A H 0.4031 0.3212 0.9146 0.110 Uiso 0.441(3) 1 calc R . P A 2
C19A C 0.5572(9) 0.2109(17) 0.8555(8) 0.064(3) Uani 0.441(3) 1 d . . P A 2
C20A C 0.7153(12) 0.171(5) 0.848(2) 0.081(6) Uani 0.441(3) 1 d D . P A 2
Br1 Br 0.25776(3) -0.00204(5) 0.63858(3) 0.1080(3) Uani 1 1 d . . . . .


_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 C21 1.793(5) . ?
P1 C22 1.777(5) . ?
P1 C26 1.784(5) . ?
P1 C30 1.787(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 C2 1.504(15) . ?
C21 C2A 1.509(17) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.527(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.550(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.492(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.478(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.548(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.468(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.578(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.373(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C1 C2 1.29(2) . ?
C1 C18 1.413(16) . ?
C1 C19 1.39(2) . ?
C2 C3 1.51(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.429(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.352(17) . ?
C5 C6 1.410(14) . ?
C5 C19 1.49(2) . ?
C6 C7 1.383(13) . ?
C6 C20 1.380(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.436(15) . ?
C10 C11 1.430(15) . ?
C10 C20 1.420(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.422(14) . ?
C14 C15 1.414(13) . ?
C14 C20 1.420(14) . ?
C15 C16 1.375(12) . ?
C15 C19 1.417(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.412(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.330(14) . ?
C18 H18 0.9300 . ?
C1A C2A 1.27(3) . ?
C1A C18A 1.423(17) . ?
C1A C19A 1.35(2) . ?
C2A C3A 1.58(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.26(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.54(3) . ?
C5A C6A 1.399(16) . ?
C5A C19A 1.39(3) . ?
C6A C7A 1.382(15) . ?
C6A C20A 1.411(17) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.416(16) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.394(17) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.427(17) . ?
C10A C11A 1.441(17) . ?
C10A C20A 1.422(13) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.408(16) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.415(16) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.425(16) . ?
C14A C15A 1.402(13) . ?
C14A C20A 1.394(16) . ?
C15A C16A 1.377(16) . ?
C15A C19A 1.455(18) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.355(13) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.466(18) . ?
C18A H18A 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
C22 P1 C21 105.9(2) . . ?
C22 P1 C26 110.0(2) . . ?
C22 P1 C30 109.6(2) . . ?
C26 P1 C21 111.1(2) . . ?
C26 P1 C30 108.4(3) . . ?
C30 P1 C21 111.8(3) . . ?
P1 C21 H21A 109.8 . . ?
P1 C21 H21B 109.8 . . ?
P1 C21 H21C 106.7 . . ?
P1 C21 H21D 106.7 . . ?
H21A C21 H21B 108.3 . . ?
H21C C21 H21D 106.6 . . ?
C2 C21 P1 109.2(11) . . ?
C2 C21 H21A 109.8 . . ?
C2 C21 H21B 109.8 . . ?
C2A C21 P1 122.4(15) . . ?
C2A C21 H21C 106.7 . . ?
C2A C21 H21D 106.7 . . ?
P1 C22 H22A 108.5 . . ?
P1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 P1 115.0(3) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C22 C23 C24 112.2(5) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.4(6) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 108.2 . . ?
P1 C26 H26B 108.2 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 P1 116.3(4) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 112.7(5) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C27 C28 C29 114.1(7) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
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 . . ?
P1 C30 H30A 107.8 . . ?
P1 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C31 C30 P1 118.0(4) . . ?
C31 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C32 109.5(6) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 C31 116.5(7) . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C1 C18 115.7(15) . . ?
C2 C1 C19 128.6(14) . . ?
C19 C1 C18 115.5(11) . . ?
C21 C2 C3 111.7(15) . . ?
C1 C2 C21 137.2(17) . . ?
C1 C2 C3 110.2(12) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 C2 125.1(12) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(11) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 123.1(13) . . ?
C4 C5 C19 116.4(10) . . ?
C6 C5 C19 120.5(12) . . ?
C7 C6 C5 120.4(13) . . ?
C20 C6 C5 120.6(12) . . ?
C20 C6 C7 118.8(14) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(14) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 117.3 . . ?
C7 C8 C9 125.4(14) . . ?
C9 C8 H8 117.3 . . ?
C8 C9 H9 124.8 . . ?
C8 C9 C10 110.3(14) . . ?
C10 C9 H9 124.8 . . ?
C11 C10 C9 115.7(13) . . ?
C20 C10 C9 125.5(15) . . ?
C20 C10 C11 118.6(13) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.5(13) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 117.1 . . ?
C13 C12 C11 125.8(14) . . ?
C13 C12 H12 117.1 . . ?
C12 C13 H13 121.9 . . ?
C12 C13 C14 116.2(13) . . ?
C14 C13 H13 121.9 . . ?
C15 C14 C13 119.6(11) . . ?
C15 C14 C20 119.1(12) . . ?
C20 C14 C13 121.3(12) . . ?
C14 C15 C19 122.7(11) . . ?
C16 C15 C14 120.8(9) . . ?
C16 C15 C19 116.5(9) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(8) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(9) . . ?
C18 C17 H17 119.5 . . ?
C1 C18 H18 118.9 . . ?
C17 C18 C1 122.2(12) . . ?
C17 C18 H18 118.9 . . ?
C1 C19 C5 120.1(12) . . ?
C1 C19 C15 124.2(13) . . ?
C15 C19 C5 115.7(10) . . ?
C6 C20 C10 118.1(14) . . ?
C6 C20 C14 120.6(15) . . ?
C14 C20 C10 120.4(13) . . ?
C2A C1A C18A 109.3(17) . . ?
C2A C1A C19A 129.4(16) . . ?
C19A C1A C18A 121.1(18) . . ?
C21 C2A C3A 108.2(16) . . ?
C1A C2A C21 135(2) . . ?
C1A C2A C3A 112.8(18) . . ?
C2A C3A H3A 120.7 . . ?
C4A C3A C2A 119(2) . . ?
C4A C3A H3A 120.7 . . ?
C3A C4A H4A 117.3 . . ?
C3A C4A C5A 125.3(17) . . ?
C5A C4A H4A 117.3 . . ?
C6A C5A C4A 122.0(19) . . ?
C19A C5A C4A 110.8(14) . . ?
C19A C5A C6A 127(2) . . ?
C5A C6A C20A 117.4(16) . . ?
C7A C6A C5A 129.3(18) . . ?
C7A C6A C20A 113.0(17) . . ?
C6A C7A H7A 118.9 . . ?
C6A C7A C8A 122.1(19) . . ?
C8A C7A H7A 118.9 . . ?
C7A C8A H8A 117.9 . . ?
C9A C8A C7A 124(2) . . ?
C9A C8A H8A 117.9 . . ?
C8A C9A H9A 125.1 . . ?
C8A C9A C10A 110(2) . . ?
C10A C9A H9A 125.1 . . ?
C9A C10A C11A 114.6(18) . . ?
C20A C10A C9A 125(2) . . ?
C20A C10A C11A 119.2(18) . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A C10A 118(2) . . ?
C12A C11A H11A 121.2 . . ?
C11A C12A H12A 117.5 . . ?
C11A C12A C13A 125(2) . . ?
C13A C12A H12A 117.5 . . ?
C12A C13A H13A 123.1 . . ?
C12A C13A C14A 113.9(16) . . ?
C14A C13A H13A 123.1 . . ?
C15A C14A C13A 112.9(14) . . ?
C20A C14A C13A 123.3(16) . . ?
C20A C14A C15A 123.1(16) . . ?
C14A C15A C19A 120.2(14) . . ?
C16A C15A C14A 124.3(12) . . ?
C16A C15A C19A 115.5(12) . . ?
C15A C16A H16A 119.0 . . ?
C17A C16A C15A 122.0(11) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A H17A 118.3 . . ?
C16A C17A C18A 123.4(11) . . ?
C18A C17A H17A 118.3 . . ?
C1A C18A C17A 114.1(15) . . ?
C1A C18A H18A 122.9 . . ?
C17A C18A H18A 122.9 . . ?
C1A C19A C5A 122.9(16) . . ?
C1A C19A C15A 123.8(15) . . ?
C5A C19A C15A 113.3(15) . . ?
C6A C20A C10A 121.5(19) . . ?
C14A C20A C6A 117.5(19) . . ?
C14A C20A C10A 119.4(18) . . ?

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 C21 C2 C1 98(3) . . . . ?
P1 C21 C2 C3 -94.8(16) . . . . ?
P1 C21 C2A C1A -67(4) . . . . ?
P1 C21 C2A C3A 88(2) . . . . ?
P1 C22 C23 C24 -178.4(4) . . . . ?
P1 C26 C27 C28 -169.2(4) . . . . ?
P1 C30 C31 C32 -167.5(4) . . . . ?
C21 P1 C22 C23 -173.5(4) . . . . ?
C21 P1 C26 C27 68.5(5) . . . . ?
C21 P1 C30 C31 79.3(5) . . . . ?
C21 C2 C3 C4 -178.9(12) . . . . ?
C21 C2A C3A C4A -163.6(17) . . . . ?
C22 P1 C21 C2 -176.4(9) . . . . ?
C22 P1 C21 C2A -176.2(12) . . . . ?
C22 P1 C26 C27 -48.5(5) . . . . ?
C22 P1 C30 C31 -163.6(4) . . . . ?
C22 C23 C24 C25 -175.3(6) . . . . ?
C26 P1 C21 C2 64.2(9) . . . . ?
C26 P1 C21 C2A 64.5(12) . . . . ?
C26 P1 C22 C23 -53.4(5) . . . . ?
C26 P1 C30 C31 -43.6(5) . . . . ?
C26 C27 C28 C29 -173.6(6) . . . . ?
C30 P1 C21 C2 -57.1(9) . . . . ?
C30 P1 C21 C2A -56.9(12) . . . . ?
C30 P1 C22 C23 65.7(5) . . . . ?
C30 P1 C26 C27 -168.2(4) . . . . ?
C30 C31 C32 C33 163.5(7) . . . . ?
C1 C2 C3 C4 -8(3) . . . . ?
C2 C1 C18 C17 -175.3(16) . . . . ?
C2 C1 C19 C5 -7(2) . . . . ?
C2 C1 C19 C15 172.1(18) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -177.6(11) . . . . ?
C3 C4 C5 C19 0.4(17) . . . . ?
C4 C5 C6 C7 -3.2(18) . . . . ?
C4 C5 C6 C20 172(2) . . . . ?
C4 C5 C19 C1 1(2) . . . . ?
C4 C5 C19 C15 -178.5(7) . . . . ?
C5 C6 C7 C8 175.3(12) . . . . ?
C5 C6 C20 C10 180(2) . . . . ?
C5 C6 C20 C14 11(4) . . . . ?
C6 C5 C19 C1 178.7(9) . . . . ?
C6 C5 C19 C15 -0.4(19) . . . . ?
C6 C7 C8 C9 10(2) . . . . ?
C7 C6 C20 C10 -5(4) . . . . ?
C7 C6 C20 C14 -174(2) . . . . ?
C7 C8 C9 C10 -12(2) . . . . ?
C8 C9 C10 C11 -179.4(17) . . . . ?
C8 C9 C10 C20 6(4) . . . . ?
C9 C10 C11 C12 -174.5(17) . . . . ?
C9 C10 C20 C6 2(5) . . . . ?
C9 C10 C20 C14 171(3) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C11 C10 C20 C6 -172(3) . . . . ?
C11 C10 C20 C14 -3(5) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 179.9(12) . . . . ?
C12 C13 C14 C20 -2(3) . . . . ?
C13 C14 C15 C16 0.5(15) . . . . ?
C13 C14 C15 C19 -179.4(11) . . . . ?
C13 C14 C20 C6 173(2) . . . . ?
C13 C14 C20 C10 4(5) . . . . ?
C14 C15 C16 C17 178.4(8) . . . . ?
C14 C15 C19 C1 -176.9(10) . . . . ?
C14 C15 C19 C5 2.3(17) . . . . ?
C15 C14 C20 C6 -9(4) . . . . ?
C15 C14 C20 C10 -177(3) . . . . ?
C15 C16 C17 C18 -0.6(14) . . . . ?
C16 C15 C19 C1 3.2(15) . . . . ?
C16 C15 C19 C5 -177.7(11) . . . . ?
C16 C17 C18 C1 1.7(15) . . . . ?
C18 C1 C2 C21 -9(4) . . . . ?
C18 C1 C2 C3 -175.8(13) . . . . ?
C18 C1 C19 C5 178.7(12) . . . . ?
C18 C1 C19 C15 -2.2(15) . . . . ?
C19 C1 C2 C21 177(2) . . . . ?
C19 C1 C2 C3 10(3) . . . . ?
C19 C1 C18 C17 -0.3(15) . . . . ?
C19 C5 C6 C7 178.9(13) . . . . ?
C19 C5 C6 C20 -6(3) . . . . ?
C19 C15 C16 C17 -1.7(13) . . . . ?
C20 C6 C7 C8 0(3) . . . . ?
C20 C10 C11 C12 0(3) . . . . ?
C20 C14 C15 C16 -178(2) . . . . ?
C20 C14 C15 C19 2(2) . . . . ?
C1A C2A C3A C4A -2(4) . . . . ?
C2A C1A C18A C17A -173(2) . . . . ?
C2A C1A C19A C5A -5(4) . . . . ?
C2A C1A C19A C15A 173(3) . . . . ?
C2A C3A C4A C5A 0(3) . . . . ?
C3A C4A C5A C6A 178.5(15) . . . . ?
C3A C4A C5A C19A 1(3) . . . . ?
C4A C5A C6A C7A -2(3) . . . . ?
C4A C5A C6A C20A 172(3) . . . . ?
C4A C5A C19A C1A 1(3) . . . . ?
C4A C5A C19A C15A -176.5(9) . . . . ?
C5A C6A C7A C8A -165.9(18) . . . . ?
C5A C6A C20A C10A 178(4) . . . . ?
C5A C6A C20A C14A 13(6) . . . . ?
C6A C5A C19A C1A -176.3(13) . . . . ?
C6A C5A C19A C15A 6(3) . . . . ?
C6A C7A C8A C9A -26(3) . . . . ?
C7A C6A C20A C10A -7(6) . . . . ?
C7A C6A C20A C14A -173(3) . . . . ?
C7A C8A C9A C10A 14(3) . . . . ?
C8A C9A C10A C11A 168(2) . . . . ?
C8A C9A C10A C20A -1(5) . . . . ?
C9A C10A C11A C12A -170(2) . . . . ?
C9A C10A C20A C6A -2(7) . . . . ?
C9A C10A C20A C14A 163(3) . . . . ?
C10A C11A C12A C13A -1(4) . . . . ?
C11A C10A C20A C6A -170(4) . . . . ?
C11A C10A C20A C14A -5(7) . . . . ?
C11A C12A C13A C14A 9(4) . . . . ?
C12A C13A C14A C15A 174.1(18) . . . . ?
C12A C13A C14A C20A -15(4) . . . . ?
C13A C14A C15A C16A -4(2) . . . . ?
C13A C14A C15A C19A 176.7(15) . . . . ?
C13A C14A C20A C6A 180(3) . . . . ?
C13A C14A C20A C10A 14(6) . . . . ?
C14A C15A C16A C17A -177.7(12) . . . . ?
C14A C15A C19A C1A 179.5(13) . . . . ?
C14A C15A C19A C5A -3(2) . . . . ?
C15A C14A C20A C6A -11(6) . . . . ?
C15A C14A C20A C10A -176(3) . . . . ?
C15A C16A C17A C18A -1.5(19) . . . . ?
C16A C15A C19A C1A -0.2(19) . . . . ?
C16A C15A C19A C5A 177.2(15) . . . . ?
C16A C17A C18A C1A -0.9(19) . . . . ?
C18A C1A C2A C21 -25(5) . . . . ?
C18A C1A C2A C3A -180(2) . . . . ?
C18A C1A C19A C5A -179.3(19) . . . . ?
C18A C1A C19A C15A -2(2) . . . . ?
C19A C1A C2A C21 159(3) . . . . ?
C19A C1A C2A C3A 5(4) . . . . ?
C19A C1A C18A C17A 2.7(19) . . . . ?
C19A C5A C6A C7A 175(2) . . . . ?
C19A C5A C6A C20A -11(4) . . . . ?
C19A C15A C16A C17A 2.0(17) . . . . ?
C20A C6A C7A C8A 20(3) . . . . ?
C20A C10A C11A C12A -1(5) . . . . ?
C20A C14A C15A C16A -175(3) . . . . ?
C20A C14A C15A C19A 6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sczx-lgc-140-100k
_database_code_depnum_ccdc_archive 'CCDC 1562209'
_audit_update_record             
;
2017-07-14 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_audit_creation_date             2016-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        'TPMP PF6'
_chemical_formula_moiety         'C33 H40 P, 2(F3 P0.5)'
_chemical_formula_sum            'C33 H40 F6 P2'
_chemical_formula_weight         612.59
_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'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.3848(5)
_cell_length_b                   18.6400(5)
_cell_length_c                   16.7392(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6048.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    133.84(10)
_cell_measurement_theta_max      71.4760
_cell_measurement_theta_min      5.1420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.600
_diffrn_reflns_theta_min         4.562
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   26.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   94.0000  -22.7492 26

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00  108.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   90.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  104.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  125.00  178.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  107.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   97.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   68.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00   89.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   89.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   83.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   59.00   95.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0350495000
_diffrn_orient_matrix_UB_12      0.0557706000
_diffrn_orient_matrix_UB_13      0.0545635000
_diffrn_orient_matrix_UB_21      -0.0668942000
_diffrn_orient_matrix_UB_22      0.0446605000
_diffrn_orient_matrix_UB_23      0.0009150000
_diffrn_orient_matrix_UB_31      -0.0248588000
_diffrn_orient_matrix_UB_32      -0.0414964000
_diffrn_orient_matrix_UB_33      0.0740931000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4316
_reflns_number_total             5901
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.759
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1403
_refine_ls_restrained_S_all      1.759
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4052
_refine_ls_wR_factor_ref         0.4326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00R(H00C,H00D), C00V(H00E,H00F), C00X(H00I,H00J), C00Y(H00K,
 H00L), C00Z(H00Q,H00R), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C013(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00G(H00G), C00H(H00H), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C014(H01I,H01J,H01K), C015(H01L,H01M,H01N), C016(H01O,H01P,H01Q)
;
_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
P001 P 0.68008(7) 0.28399(9) 0.55210(9) 0.0645(5) Uani 1 1 d . . . . .
P002 P 1.0000 0.33342(12) 0.2500 0.0706(7) Uani 1 2 d S T P . .
P003 P 0.5000 0.5000 0.5000 0.1007(10) Uani 1 2 d S T P . .
F004 F 0.9578(2) 0.3949(2) 0.2937(2) 0.0926(13) Uani 1 1 d . . . . .
F005 F 0.9490(3) 0.3337(3) 0.1758(3) 0.1110(17) Uani 1 1 d . . . . .
C006 C 0.5830(2) 0.1627(3) 0.1294(3) 0.0535(11) Uani 1 1 d . . . . .
C007 C 0.5995(3) 0.1495(3) 0.4235(3) 0.0537(11) Uani 1 1 d . . . . .
H007 H 0.6040 0.1221 0.4696 0.064 Uiso 1 1 calc R . . . .
C008 C 0.5830(2) 0.2382(3) 0.1361(3) 0.0546(12) Uani 1 1 d . . . . .
F009 F 0.9553(4) 0.2745(3) 0.2942(3) 0.136(3) Uani 1 1 d . . . . .
C00A C 0.5899(2) 0.2301(3) 0.2832(3) 0.0585(13) Uani 1 1 d . . . . .
C00B C 0.5854(3) 0.1180(3) 0.1991(3) 0.0567(12) Uani 1 1 d . . . . .
C00C C 0.5866(3) 0.2710(3) 0.2144(3) 0.0592(13) Uani 1 1 d . . . . .
F00D F 0.4714(4) 0.4671(3) 0.4229(4) 0.144(2) Uani 1 1 d . . . . .
C00E C 0.5912(2) 0.1522(4) 0.2778(3) 0.0626(14) Uani 1 1 d . . . . .
C00F C 0.5958(3) 0.2236(3) 0.4298(3) 0.0599(13) Uani 1 1 d . . . . .
C00G C 0.5868(3) 0.3398(3) 0.3613(3) 0.0559(12) Uani 1 1 d . . . . .
H00G H 0.5859 0.3628 0.4106 0.067 Uiso 1 1 calc R . . . .
C00H C 0.5730(3) 0.2408(4) -0.0110(3) 0.0713(17) Uani 1 1 d . . . . .
H00H H 0.5709 0.2673 -0.0579 0.086 Uiso 1 1 calc R . . . .
C00I C 0.5910(3) 0.2649(3) 0.3590(3) 0.0590(13) Uani 1 1 d . . . . .
F00J F 0.5746(3) 0.4957(3) 0.4613(5) 0.152(3) Uani 1 1 d . . . . .
C00K C 0.5761(3) 0.1293(4) 0.0536(3) 0.0683(16) Uani 1 1 d . . . . .
C00L C 0.5961(3) 0.2601(4) 0.5111(3) 0.0632(14) Uani 1 1 d . . . . .
H00A H 0.5732 0.2287 0.5489 0.076 Uiso 1 1 calc R . . . .
H00B H 0.5688 0.3035 0.5071 0.076 Uiso 1 1 calc R . . . .
C00M C 0.5723(3) 0.0501(4) 0.0498(4) 0.0744(17) Uani 1 1 d . . . . .
H00M H 0.5681 0.0271 0.0007 0.089 Uiso 1 1 calc R . . . .
C00N C 0.5968(3) 0.1150(3) 0.3485(3) 0.0628(13) Uani 1 1 d . . . . .
H00N H 0.5987 0.0651 0.3468 0.075 Uiso 1 1 calc R . . . .
C00O C 0.5768(3) 0.2764(4) 0.0630(4) 0.0722(16) Uani 1 1 d . . . . .
H00O H 0.5752 0.3263 0.0641 0.087 Uiso 1 1 calc R . . . .
C00P C 0.5813(3) 0.0436(3) 0.1934(4) 0.0705(15) Uani 1 1 d . . . . .
H00P H 0.5828 0.0158 0.2395 0.085 Uiso 1 1 calc R . . . .
F00Q F 0.4910(6) 0.5789(3) 0.4661(5) 0.186(4) Uani 1 1 d . . . . .
C00R C 0.6637(4) 0.3036(4) 0.6553(4) 0.0788(18) Uani 1 1 d . . . . .
H00C H 0.6319 0.3438 0.6581 0.095 Uiso 1 1 calc R . . . .
H00D H 0.6409 0.2626 0.6792 0.095 Uiso 1 1 calc R . . . .
C00S C 0.5836(3) 0.3462(3) 0.2199(4) 0.0679(14) Uani 1 1 d . . . . .
H00S H 0.5813 0.3738 0.1737 0.081 Uiso 1 1 calc R . . . .
C00T C 0.5841(3) 0.3794(3) 0.2944(4) 0.0690(15) Uani 1 1 d . . . . .
H00T H 0.5825 0.4291 0.2978 0.083 Uiso 1 1 calc R . . . .
C00U C 0.5725(3) 0.1690(5) -0.0146(4) 0.0791(19) Uani 1 1 d . . . . .
H00U H 0.5697 0.1461 -0.0639 0.095 Uiso 1 1 calc R . . . .
C00V C 0.7392(3) 0.2113(4) 0.5384(4) 0.0797(18) Uani 1 1 d . . . . .
H00E H 0.7350 0.1944 0.4838 0.096 Uiso 1 1 calc R . . . .
H00F H 0.7857 0.2297 0.5449 0.096 Uiso 1 1 calc R . . . .
C00W C 0.5748(4) 0.0107(4) 0.1191(4) 0.0822(18) Uani 1 1 d . . . . .
H00W H 0.5722 -0.0390 0.1163 0.099 Uiso 1 1 calc R . . . .
C00X C 0.7509(4) 0.3490(5) 0.4248(4) 0.088(2) Uani 1 1 d . . . . .
H00I H 0.7188 0.3243 0.3898 0.106 Uiso 1 1 calc R . . . .
H00J H 0.7918 0.3194 0.4303 0.106 Uiso 1 1 calc R . . . .
C00Y C 0.7182(3) 0.3605(4) 0.5058(4) 0.0779(17) Uani 1 1 d . . . . .
H00K H 0.6828 0.3971 0.5002 0.093 Uiso 1 1 calc R . . . .
H00L H 0.7531 0.3794 0.5415 0.093 Uiso 1 1 calc R . . . .
C00Z C 0.7302(4) 0.1488(4) 0.5932(4) 0.0840(18) Uani 1 1 d . . . . .
H00Q H 0.6821 0.1346 0.5941 0.101 Uiso 1 1 calc R . . . .
H00R H 0.7434 0.1625 0.6470 0.101 Uiso 1 1 calc R . . . .
C010 C 0.7766(5) 0.0829(5) 0.5642(6) 0.101(3) Uani 1 1 d . . . . .
H01A H 0.7573 0.0632 0.5155 0.121 Uiso 1 1 calc R . . . .
H01B H 0.8227 0.1000 0.5522 0.121 Uiso 1 1 calc R . . . .
C011 C 0.7282(4) 0.3220(5) 0.7060(4) 0.089(2) Uani 1 1 d . . . . .
H01C H 0.7630 0.2854 0.6974 0.107 Uiso 1 1 calc R . . . .
H01D H 0.7470 0.3674 0.6879 0.107 Uiso 1 1 calc R . . . .
C012 C 0.7131(5) 0.3271(5) 0.7937(5) 0.101(3) Uani 1 1 d . . . . .
H01E H 0.7558 0.3361 0.8223 0.121 Uiso 1 1 calc R . . . .
H01F H 0.6947 0.2817 0.8122 0.121 Uiso 1 1 calc R . . . .
C013 C 0.7704(7) 0.4218(7) 0.3886(6) 0.134(4) Uani 1 1 d . . . . .
H01G H 0.7312 0.4538 0.3933 0.160 Uiso 1 1 calc R . . . .
H01H H 0.8078 0.4422 0.4198 0.160 Uiso 1 1 calc R . . . .
C014 C 0.7807(6) 0.0265(5) 0.6243(7) 0.119(3) Uani 1 1 d . . . . .
H01I H 0.7858 -0.0192 0.5984 0.179 Uiso 1 1 calc GR . . . .
H01J H 0.7394 0.0265 0.6558 0.179 Uiso 1 1 calc GR . . . .
H01K H 0.8198 0.0349 0.6583 0.179 Uiso 1 1 calc GR . . . .
C015 C 0.6628(8) 0.3855(8) 0.8122(6) 0.156(5) Uani 1 1 d . . . . .
H01L H 0.6803 0.4304 0.7928 0.234 Uiso 1 1 calc GR . . . .
H01M H 0.6561 0.3884 0.8689 0.234 Uiso 1 1 calc GR . . . .
H01N H 0.6195 0.3752 0.7867 0.234 Uiso 1 1 calc GR . . . .
C016 C 0.7891(8) 0.4195(12) 0.3148(9) 0.238(11) Uani 1 1 d . . . . .
H01O H 0.7507 0.4320 0.2814 0.357 Uiso 1 1 calc GR . . . .
H01P H 0.8045 0.3720 0.3019 0.357 Uiso 1 1 calc GR . . . .
H01Q H 0.8261 0.4529 0.3061 0.357 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
P001 C00L 1.822(5) . ?
P001 C00R 1.795(7) . ?
P001 C00V 1.789(7) . ?
P001 C00Y 1.784(7) . ?
P002 F004 1.587(4) . ?
P002 F004 1.587(4) 3_755 ?
P002 F005 1.587(5) . ?
P002 F005 1.588(5) 3_755 ?
P002 F009 1.583(5) 3_755 ?
P002 F009 1.583(5) . ?
P003 F00D 1.533(6) . ?
P003 F00D 1.533(6) 5_666 ?
P003 F00J 1.587(6) 5_666 ?
P003 F00J 1.586(6) . ?
P003 F00Q 1.586(7) 5_666 ?
P003 F00Q 1.586(7) . ?
C006 C008 1.412(8) . ?
C006 C00B 1.434(8) . ?
C006 C00K 1.419(7) . ?
C007 H007 0.9300 . ?
C007 C00F 1.386(8) . ?
C007 C00N 1.412(8) . ?
C008 C00C 1.447(8) . ?
C008 C00O 1.422(8) . ?
C00A C00C 1.382(8) . ?
C00A C00E 1.456(9) . ?
C00A C00I 1.426(8) . ?
C00B C00E 1.468(8) . ?
C00B C00P 1.392(8) . ?
C00C C00S 1.407(8) . ?
C00E C00N 1.375(8) . ?
C00F C00I 1.417(8) . ?
C00F C00L 1.521(7) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.398(8) . ?
C00G C00T 1.343(8) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.408(10) . ?
C00H C00U 1.339(11) . ?
C00K C00M 1.480(10) . ?
C00K C00U 1.363(10) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00M 0.9300 . ?
C00M C00W 1.373(10) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00W 1.393(9) . ?
C00R H00C 0.9700 . ?
C00R H00D 0.9700 . ?
C00R C011 1.549(8) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.392(9) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00E 0.9700 . ?
C00V H00F 0.9700 . ?
C00V C00Z 1.493(11) . ?
C00W H00W 0.9300 . ?
C00X H00I 0.9700 . ?
C00X H00J 0.9700 . ?
C00X C00Y 1.513(10) . ?
C00X C013 1.534(13) . ?
C00Y H00K 0.9700 . ?
C00Y H00L 0.9700 . ?
C00Z H00Q 0.9700 . ?
C00Z H00R 0.9700 . ?
C00Z C010 1.599(12) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C014 1.458(14) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C011 C012 1.499(11) . ?
C012 H01E 0.9700 . ?
C012 H01F 0.9700 . ?
C012 C015 1.495(16) . ?
C013 H01G 0.9700 . ?
C013 H01H 0.9700 . ?
C013 C016 1.288(18) . ?
C014 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C016 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 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
C00R P001 C00L 104.8(3) . . ?
C00V P001 C00L 109.8(3) . . ?
C00V P001 C00R 113.1(4) . . ?
C00Y P001 C00L 113.6(3) . . ?
C00Y P001 C00R 109.2(3) . . ?
C00Y P001 C00V 106.5(4) . . ?
F004 P002 F004 87.6(3) . 3_755 ?
F005 P002 F004 87.6(2) . 3_755 ?
F005 P002 F004 92.1(3) 3_755 3_755 ?
F005 P002 F004 87.6(2) 3_755 . ?
F005 P002 F004 92.1(3) . . ?
F005 P002 F005 179.6(4) . 3_755 ?
F009 P002 F004 90.2(3) . . ?
F009 P002 F004 177.6(3) 3_755 . ?
F009 P002 F004 177.6(3) . 3_755 ?
F009 P002 F004 90.2(3) 3_755 3_755 ?
F009 P002 F005 91.6(3) . . ?
F009 P002 F005 88.7(3) 3_755 . ?
F009 P002 F005 88.7(3) . 3_755 ?
F009 P002 F005 91.6(3) 3_755 3_755 ?
F009 P002 F009 92.1(5) . 3_755 ?
F00D P003 F00D 180.0 5_666 . ?
F00D P003 F00J 88.1(4) . . ?
F00D P003 F00J 88.1(4) 5_666 5_666 ?
F00D P003 F00J 91.9(4) 5_666 . ?
F00D P003 F00J 91.9(4) . 5_666 ?
F00D P003 F00Q 91.8(4) 5_666 5_666 ?
F00D P003 F00Q 91.8(4) . . ?
F00D P003 F00Q 88.2(4) 5_666 . ?
F00D P003 F00Q 88.2(4) . 5_666 ?
F00J P003 F00J 180.0 . 5_666 ?
F00J P003 F00Q 90.0(5) 5_666 . ?
F00J P003 F00Q 90.0(5) 5_666 5_666 ?
F00J P003 F00Q 90.0(5) . . ?
F00J P003 F00Q 90.0(5) . 5_666 ?
F00Q P003 F00Q 180.0 5_666 . ?
C008 C006 C00B 121.0(4) . . ?
C008 C006 C00K 120.6(5) . . ?
C00K C006 C00B 118.4(5) . . ?
C00F C007 H007 119.3 . . ?
C00F C007 C00N 121.4(5) . . ?
C00N C007 H007 119.3 . . ?
C006 C008 C00C 119.5(5) . . ?
C006 C008 C00O 115.5(5) . . ?
C00O C008 C00C 124.9(5) . . ?
C00C C00A C00E 120.0(5) . . ?
C00C C00A C00I 119.4(5) . . ?
C00I C00A C00E 120.6(5) . . ?
C006 C00B C00E 118.7(5) . . ?
C00P C00B C006 121.4(5) . . ?
C00P C00B C00E 119.8(5) . . ?
C00A C00C C008 121.6(5) . . ?
C00A C00C C00S 119.8(5) . . ?
C00S C00C C008 118.5(5) . . ?
C00A C00E C00B 119.1(5) . . ?
C00N C00E C00A 116.8(5) . . ?
C00N C00E C00B 124.0(6) . . ?
C007 C00F C00I 118.7(5) . . ?
C007 C00F C00L 121.0(5) . . ?
C00I C00F C00L 120.3(5) . . ?
C00I C00G H00G 119.1 . . ?
C00T C00G H00G 119.1 . . ?
C00T C00G C00I 121.9(5) . . ?
C00O C00H H00H 119.6 . . ?
C00U C00H H00H 119.6 . . ?
C00U C00H C00O 120.8(6) . . ?
C00F C00I C00A 119.9(5) . . ?
C00G C00I C00A 118.5(5) . . ?
C00G C00I C00F 121.6(5) . . ?
C006 C00K C00M 118.8(6) . . ?
C00U C00K C006 121.1(7) . . ?
C00U C00K C00M 120.2(6) . . ?
P001 C00L H00A 108.1 . . ?
P001 C00L H00B 108.1 . . ?
C00F C00L P001 116.8(4) . . ?
C00F C00L H00A 108.1 . . ?
C00F C00L H00B 108.1 . . ?
H00A C00L H00B 107.3 . . ?
C00K C00M H00M 120.2 . . ?
C00W C00M C00K 119.6(5) . . ?
C00W C00M H00M 120.2 . . ?
C007 C00N H00N 118.7 . . ?
C00E C00N C007 122.5(5) . . ?
C00E C00N H00N 118.7 . . ?
C008 C00O H00O 119.2 . . ?
C00H C00O C008 121.7(6) . . ?
C00H C00O H00O 119.2 . . ?
C00B C00P H00P 119.9 . . ?
C00B C00P C00W 120.3(6) . . ?
C00W C00P H00P 119.9 . . ?
P001 C00R H00C 108.4 . . ?
P001 C00R H00D 108.4 . . ?
H00C C00R H00D 107.5 . . ?
C011 C00R P001 115.4(5) . . ?
C011 C00R H00C 108.4 . . ?
C011 C00R H00D 108.4 . . ?
C00C C00S H00S 120.0 . . ?
C00T C00S C00C 120.0(5) . . ?
C00T C00S H00S 120.0 . . ?
C00G C00T C00S 120.2(5) . . ?
C00G C00T H00T 119.9 . . ?
C00S C00T H00T 119.9 . . ?
C00H C00U C00K 120.3(6) . . ?
C00H C00U H00U 119.9 . . ?
C00K C00U H00U 119.9 . . ?
P001 C00V H00E 108.3 . . ?
P001 C00V H00F 108.3 . . ?
H00E C00V H00F 107.4 . . ?
C00Z C00V P001 115.9(6) . . ?
C00Z C00V H00E 108.3 . . ?
C00Z C00V H00F 108.3 . . ?
C00M C00W C00P 121.5(6) . . ?
C00M C00W H00W 119.2 . . ?
C00P C00W H00W 119.2 . . ?
H00I C00X H00J 108.3 . . ?
C00Y C00X H00I 109.8 . . ?
C00Y C00X H00J 109.8 . . ?
C00Y C00X C013 109.3(8) . . ?
C013 C00X H00I 109.8 . . ?
C013 C00X H00J 109.8 . . ?
P001 C00Y H00K 108.1 . . ?
P001 C00Y H00L 108.1 . . ?
C00X C00Y P001 116.7(6) . . ?
C00X C00Y H00K 108.1 . . ?
C00X C00Y H00L 108.1 . . ?
H00K C00Y H00L 107.3 . . ?
C00V C00Z H00Q 109.6 . . ?
C00V C00Z H00R 109.6 . . ?
C00V C00Z C010 110.3(7) . . ?
H00Q C00Z H00R 108.1 . . ?
C010 C00Z H00Q 109.6 . . ?
C010 C00Z H00R 109.6 . . ?
C00Z C010 H01A 109.2 . . ?
C00Z C010 H01B 109.2 . . ?
H01A C010 H01B 107.9 . . ?
C014 C010 C00Z 112.1(7) . . ?
C014 C010 H01A 109.2 . . ?
C014 C010 H01B 109.2 . . ?
C00R C011 H01C 109.0 . . ?
C00R C011 H01D 109.0 . . ?
H01C C011 H01D 107.8 . . ?
C012 C011 C00R 113.1(7) . . ?
C012 C011 H01C 109.0 . . ?
C012 C011 H01D 109.0 . . ?
C011 C012 H01E 109.2 . . ?
C011 C012 H01F 109.2 . . ?
C011 C012 C015 112.1(8) . . ?
H01E C012 H01F 107.9 . . ?
C015 C012 H01E 109.2 . . ?
C015 C012 H01F 109.2 . . ?
C00X C013 H01G 108.6 . . ?
C00X C013 H01H 108.6 . . ?
H01G C013 H01H 107.6 . . ?
C016 C013 C00X 114.8(14) . . ?
C016 C013 H01G 108.6 . . ?
C016 C013 H01H 108.6 . . ?
C010 C014 H01I 109.5 . . ?
C010 C014 H01J 109.5 . . ?
C010 C014 H01K 109.5 . . ?
H01I C014 H01J 109.5 . . ?
H01I C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
C012 C015 H01L 109.5 . . ?
C012 C015 H01M 109.5 . . ?
C012 C015 H01N 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
C013 C016 H01O 109.5 . . ?
C013 C016 H01P 109.5 . . ?
C013 C016 H01Q 109.5 . . ?
H01O C016 H01P 109.5 . . ?
H01O C016 H01Q 109.5 . . ?
H01P C016 H01Q 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00R C011 C012 -171.4(7) . . . . ?
P001 C00V C00Z C010 169.7(5) . . . . ?
C006 C008 C00C C00A -0.1(7) . . . . ?
C006 C008 C00C C00S -177.3(5) . . . . ?
C006 C008 C00O C00H -1.9(7) . . . . ?
C006 C00B C00E C00A 3.9(6) . . . . ?
C006 C00B C00E C00N -177.3(5) . . . . ?
C006 C00B C00P C00W 0.2(9) . . . . ?
C006 C00K C00M C00W 0.5(9) . . . . ?
C006 C00K C00U C00H -2.2(9) . . . . ?
C007 C00F C00I C00A 0.2(7) . . . . ?
C007 C00F C00I C00G 179.8(5) . . . . ?
C007 C00F C00L P001 89.5(6) . . . . ?
C008 C006 C00B C00E -2.8(7) . . . . ?
C008 C006 C00B C00P 176.2(5) . . . . ?
C008 C006 C00K C00M -176.5(5) . . . . ?
C008 C006 C00K C00U 2.9(8) . . . . ?
C008 C00C C00S C00T 177.4(5) . . . . ?
C00A C00C C00S C00T 0.1(8) . . . . ?
C00A C00E C00N C007 1.4(8) . . . . ?
C00B C006 C008 C00C 0.9(7) . . . . ?
C00B C006 C008 C00O -176.8(4) . . . . ?
C00B C006 C00K C00M -0.4(7) . . . . ?
C00B C006 C00K C00U 179.0(5) . . . . ?
C00B C00E C00N C007 -177.4(5) . . . . ?
C00B C00P C00W C00M -0.1(11) . . . . ?
C00C C008 C00O C00H -179.5(5) . . . . ?
C00C C00A C00E C00B -3.2(7) . . . . ?
C00C C00A C00E C00N 178.0(5) . . . . ?
C00C C00A C00I C00F -178.7(5) . . . . ?
C00C C00A C00I C00G 1.6(7) . . . . ?
C00C C00S C00T C00G -0.6(9) . . . . ?
C00E C00A C00C C008 1.2(7) . . . . ?
C00E C00A C00C C00S 178.4(5) . . . . ?
C00E C00A C00I C00F 2.2(7) . . . . ?
C00E C00A C00I C00G -177.5(4) . . . . ?
C00E C00B C00P C00W 179.2(6) . . . . ?
C00F C007 C00N C00E 1.0(9) . . . . ?
C00I C00A C00C C008 -177.9(4) . . . . ?
C00I C00A C00C C00S -0.7(7) . . . . ?
C00I C00A C00E C00B 175.9(4) . . . . ?
C00I C00A C00E C00N -2.9(7) . . . . ?
C00I C00F C00L P001 -91.0(6) . . . . ?
C00I C00G C00T C00S 1.6(9) . . . . ?
C00K C006 C008 C00C 176.9(4) . . . . ?
C00K C006 C008 C00O -0.8(7) . . . . ?
C00K C006 C00B C00E -178.9(4) . . . . ?
C00K C006 C00B C00P 0.0(7) . . . . ?
C00K C00M C00W C00P -0.2(11) . . . . ?
C00L P001 C00R C011 176.9(6) . . . . ?
C00L P001 C00V C00Z -75.6(6) . . . . ?
C00L P001 C00Y C00X -77.4(6) . . . . ?
C00L C00F C00I C00A -179.3(4) . . . . ?
C00L C00F C00I C00G 0.3(7) . . . . ?
C00M C00K C00U C00H 177.1(5) . . . . ?
C00N C007 C00F C00I -1.8(8) . . . . ?
C00N C007 C00F C00L 177.7(5) . . . . ?
C00O C008 C00C C00A 177.4(5) . . . . ?
C00O C008 C00C C00S 0.2(7) . . . . ?
C00O C00H C00U C00K -0.5(9) . . . . ?
C00P C00B C00E C00A -175.1(5) . . . . ?
C00P C00B C00E C00N 3.7(8) . . . . ?
C00R P001 C00L C00F -165.7(5) . . . . ?
C00R P001 C00V C00Z 41.0(6) . . . . ?
C00R P001 C00Y C00X 166.0(5) . . . . ?
C00R C011 C012 C015 -61.9(11) . . . . ?
C00T C00G C00I C00A -2.1(8) . . . . ?
C00T C00G C00I C00F 178.2(5) . . . . ?
C00U C00H C00O C008 2.6(8) . . . . ?
C00U C00K C00M C00W -178.9(6) . . . . ?
C00V P001 C00L C00F -44.0(6) . . . . ?
C00V P001 C00R C011 57.4(7) . . . . ?
C00V P001 C00Y C00X 43.6(6) . . . . ?
C00V C00Z C010 C014 168.0(7) . . . . ?
C00Y P001 C00L C00F 75.2(6) . . . . ?
C00Y P001 C00R C011 -61.0(7) . . . . ?
C00Y P001 C00V C00Z 161.0(5) . . . . ?
C00Y C00X C013 C016 -170.0(11) . . . . ?
C013 C00X C00Y P001 171.1(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-13
_olex2_submission_special_instructions 'No special instructions were received'
