# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_42PF6
_database_code_depnum_ccdc_archive 'CCDC 2032606'
loop_
_audit_author_name
_audit_author_address
'Christopher J. Serpell'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             09-04-27
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 024cjs08
_chemical_name_systematic        .
_chemical_melting_point          .

# start Validation Reply Form
_vrf_PLAT220_4.2PF6              
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.03 Ratio
RESPONSE: Whereas the aromatic core of the molecule is fairly rigid 
due to nature of the bonding, the pendant linear chains of sp3 atoms
experience a much larger degree of freedom, resulting in greater 
thermal motion and hence displacement parameters.

;
# end Validation Reply Form
_refine_special_details          
;
The sample was found to diffract very weakly, which we ascribe to the lack
of rigidity in the pendant arms of the molecule. For this reason, many of 
the weak reflections were measurements of noise rather than data. Examination
of the Wilson plot after full construction and refinement of the model
led us to omit all reflections with [sin (theta/lambda)]^2 > 0.2384. Upon
filtering the reflections in this way, the R-factor dropped significantly
and convergence was observed. However, it did reduce the ratio of reflections
to parameters to 6.69. Since the weak relfections could not be measured, this 
was regarded as discarding only spurious data and was therefore justified
in this case.
;

_cell_length_a                   19.7417(4)
_cell_length_b                   8.2997(2)
_cell_length_c                   41.8665(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6859.8(3)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C29 H34 F12 N2 O4 P2 
# Dc =      1.48 Fooo =   3248.00 Mu =      2.29 M =   1529.05
# Found Formula = C29 H34 F12 N4 O4 P2 
# Dc =      1.53 FOOO =   3248.00 Mu =      2.33 M =   1585.07

_chemical_formula_sum            'C29 H34 F12 N4 O4 P2'
_chemical_formula_moiety         'C29 H34 N4 O4, 2(F6 P)'
_chemical_compound_source        .
_chemical_formula_weight         792.54


_cell_measurement_reflns_used    6732
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3248
_exptl_absorpt_coefficient_mu    0.233

# Sheldrick geometric approximatio 0.97 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CRYSTALMAKER (CrystalMaker., 2005)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            43464
_reflns_number_total             12189
_diffrn_reflns_av_R_equivalents  0.173
# Number of reflections with Friedels Law is 6277 
# Number of reflections without Friedels Law is 12189 
# Theoretical number of reflections is about 6291 


_diffrn_reflns_theta_min         5.114
_diffrn_reflns_theta_max         25.364
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.364
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_reflns_limit_h_min              0
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              -50
_reflns_limit_l_max              50

_oxford_diffrn_Wilson_B_factor   2.06
_oxford_diffrn_Wilson_scale      359.99

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.54
_refine_diff_density_max         0.88


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     891
_refine_ls_number_parameters     920
_oxford_refine_ls_R_factor_ref   0.1118
_refine_ls_wR_factor_ref         0.1934
_refine_ls_goodness_of_fit_ref   0.9123
_refine_ls_shift/su_max          0.000528


# The values computed from all data 
_oxford_reflns_number_all        6156
_refine_ls_R_factor_all          0.1118
_refine_ls_wR_factor_all         0.1934

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4140
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_gt          0.1673

_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_abs_structure_details 'Flack (1983), 5912 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +13.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
P1 P 0.42048(13) 0.3628(4) 0.71104(9) 0.0386 1.0000 Uani . U . . . . .
F2 F 0.3680(3) 0.2501(8) 0.7284(2) 0.0691 1.0000 Uani . U . . . . .
F3 F 0.4749(3) 0.4736(8) 0.69222(16) 0.0595 1.0000 Uani . U . . . . .
F4 F 0.3679(3) 0.3873(9) 0.68201(17) 0.0650 1.0000 Uani . U . . . . .
F5 F 0.3905(3) 0.5153(8) 0.72812(18) 0.0724 1.0000 Uani . U . . . . .
F6 F 0.4519(3) 0.2089(8) 0.69271(19) 0.0663 1.0000 Uani . U . . . . .
F7 F 0.4738(3) 0.3378(8) 0.73930(15) 0.0597 1.0000 Uani . U . . . . .
P8 P 0.71940(15) 0.6465(4) 0.72788(9) 0.0453 1.0000 Uani . U . . . . .
F9 F 0.6662(3) 0.7806(8) 0.7388(2) 0.0638 1.0000 Uani . U . . . . .
F10 F 0.7717(3) 0.5107(8) 0.71817(18) 0.0714 1.0000 Uani . U . . . . .
F11 F 0.7622(3) 0.6860(9) 0.75869(18) 0.0753 1.0000 Uani . U . . . . .
F12 F 0.6768(4) 0.5177(7) 0.74799(18) 0.0737 1.0000 Uani . U . . . . .
F13 F 0.7604(4) 0.7782(9) 0.7087(2) 0.0806 1.0000 Uani . U . . . . .
F14 F 0.6743(4) 0.6062(9) 0.69738(19) 0.0875 1.0000 Uani . U . . . . .
P15 P 0.65894(13) 0.3654(4) 0.35602(9) 0.0430 1.0000 Uani . U . . . . .
F16 F 0.7120(3) 0.3468(8) 0.32883(16) 0.0611 1.0000 Uani . U . . . . .
F17 F 0.6913(3) 0.2151(9) 0.37409(19) 0.0720 1.0000 Uani . U . . . . .
F18 F 0.7118(3) 0.4798(8) 0.37587(17) 0.0674 1.0000 Uani . U . . . . .
F19 F 0.6069(4) 0.3881(10) 0.38583(19) 0.0832 1.0000 Uani . U . . . . .
F20 F 0.6071(3) 0.2513(8) 0.3391(2) 0.0775 1.0000 Uani . U . . . . .
F21 F 0.6275(3) 0.5197(8) 0.33966(18) 0.0742 1.0000 Uani . U . . . . .
P22 P 0.45757(16) 0.8591(4) 0.33703(9) 0.0473 1.0000 Uani . U . . . . .
F23 F 0.4045(3) 0.7242(8) 0.3272(2) 0.0635 1.0000 Uani . U . . . . .
F24 F 0.4987(4) 0.7336(9) 0.3576(2) 0.0838 1.0000 Uani . U . . . . .
F25 F 0.5009(3) 0.8126(10) 0.30585(18) 0.0768 1.0000 Uani . U . . . . .
F26 F 0.5101(3) 0.9974(9) 0.34644(18) 0.0726 1.0000 Uani . U . . . . .
F27 F 0.4129(4) 0.9031(9) 0.36668(18) 0.0809 1.0000 Uani . U . . . . .
F28 F 0.4157(4) 0.9861(8) 0.31585(19) 0.0800 1.0000 Uani . U . . . . .
O29 O 0.3738(4) 0.8964(9) 0.62322(19) 0.0599 1.0000 Uani . U . . . . .
C30 C 0.4298(6) 0.8852(14) 0.6418(3) 0.0470 1.0000 Uani . U . . . . .
C31 C 0.4291(5) 0.8502(12) 0.6733(3) 0.0380 1.0000 Uani . U . . . . .
C32 C 0.4917(5) 0.8433(12) 0.6892(3) 0.0380 1.0000 Uani . U . . . . .
N33 N 0.4918(4) 0.8116(11) 0.7237(2) 0.0407 1.0000 Uani . U . . . . .
C34 C 0.5213(5) 0.6906(12) 0.7383(3) 0.0343 1.0000 Uani . U . . . . .
N35 N 0.5054(4) 0.7029(12) 0.7690(2) 0.0460 1.0000 Uani . U . . . . .
C36 C 0.4618(6) 0.8218(15) 0.7728(3) 0.0550 1.0000 Uani . U . . . . .
C37 C 0.4525(6) 0.8955(13) 0.7445(3) 0.0492 1.0000 Uani . U . . . . .
C38 C 0.5212(5) 0.5704(12) 0.7915(3) 0.0425 1.0000 Uani . U . . . . .
N39 N 0.5623(4) 0.6249(10) 0.8181(2) 0.0401 1.0000 Uani . U . . . . .
C40 C 0.5421(6) 0.6360(14) 0.8483(3) 0.0453 1.0000 Uani . U . . . . .
N41 N 0.5958(4) 0.6638(11) 0.8668(2) 0.0445 1.0000 Uani . U . . . . .
C42 C 0.6538(6) 0.6758(12) 0.8488(3) 0.0398 1.0000 Uani . U . . . . .
C43 C 0.6332(5) 0.6524(13) 0.8185(3) 0.0445 1.0000 Uani . U . . . . .
C44 C 0.5953(6) 0.6744(14) 0.9016(3) 0.0461 1.0000 Uani . U . . . . .
C45 C 0.5488(6) 0.5837(16) 0.9177(3) 0.0556 1.0000 Uani . U . . . . .
C46 C 0.5532(6) 0.5896(16) 0.9502(3) 0.0611 1.0000 Uani . U . . . . .
C47 C 0.6003(7) 0.6822(15) 0.9667(3) 0.0600 1.0000 Uani . U . . . . .
C48 C 0.6454(7) 0.7696(16) 0.9496(4) 0.0624 1.0000 Uani . U . . . . .
C49 C 0.6448(6) 0.7721(14) 0.9164(3) 0.0546 1.0000 Uani . U . . . . .
O50 O 0.6947(5) 0.8542(11) 0.9665(2) 0.0878 1.0000 Uani . U . . . . .
C51 C 0.7550(7) 0.9169(17) 0.9499(3) 0.0772 1.0000 Uani . U . . . . .
C53 C 0.7960(8) 0.994(2) 0.9739(4) 0.1085 1.0000 Uani . U . . . . .
O54 O 0.8223(5) 0.8937(17) 0.9972(3) 0.1100 1.0000 Uani . U . . . . .
C55 C 0.8725(10) 0.810(3) 0.9843(5) 0.1236 1.0000 Uani . U . . . . .
C56 C 0.9101(10) 0.749(3) 1.0159(6) 0.1394 1.0000 Uani . U . . . . .
C57 C 0.9325(11) 0.610(3) 1.0202(5) 0.1716 1.0000 Uani . U . . . . .
C58 C 0.5527(6) 0.8613(13) 0.6735(3) 0.0483 1.0000 Uani . U . . . . .
C59 C 0.5511(6) 0.8932(14) 0.6407(3) 0.0533 1.0000 Uani . U . . . . .
C60 C 0.4907(6) 0.9055(14) 0.6246(3) 0.0566 1.0000 Uani . U . . . . .
C61 C 0.3088(6) 0.8625(17) 0.6393(3) 0.0659 1.0000 Uani . U . . . . .
C62 C 0.2528(7) 0.8912(19) 0.6150(3) 0.0787 1.0000 Uani . U . . . . .
O63 O 0.2570(4) 0.7768(11) 0.5910(2) 0.0748 1.0000 Uani . U . . . . .
C64 C 0.2036(7) 0.7978(19) 0.5681(4) 0.0805 1.0000 Uani . U . . . . .
C65 C 0.2163(9) 0.692(2) 0.5406(4) 0.1069 1.0000 Uani . U . . . . .
C66 C 0.2674(9) 0.600(2) 0.5358(4) 0.1203 1.0000 Uani . U . . . . .
O67 O 0.6104(4) 0.9193(11) 0.4414(2) 0.0678 1.0000 Uani . U . . . . .
C68 C 0.5465(6) 0.9069(17) 0.4246(3) 0.0668 1.0000 Uani . U . . . . .
C69 C 0.4927(7) 0.940(2) 0.4482(3) 0.0835 1.0000 Uani . U . . . . .
O70 O 0.4938(5) 0.8123(14) 0.4712(3) 0.0884 1.0000 Uani . U . . . . .
C71 C 0.4443(8) 0.823(2) 0.4946(4) 0.1005 1.0000 Uani . U . . . . .
C72 C 0.4524(11) 0.725(3) 0.5217(4) 0.1187 1.0000 Uani . U . . . . .
C73 C 0.5128(15) 0.643(2) 0.5246(6) 0.1622 1.0000 Uani . U . . . . .
C74 C 0.6686(6) 0.8916(14) 0.4234(3) 0.0496 1.0000 Uani . U . . . . .
C75 C 0.6708(6) 0.8646(14) 0.3909(3) 0.0449 1.0000 Uani . U . . . . .
C76 C 0.7311(6) 0.8399(13) 0.3771(3) 0.0437 1.0000 Uani . U . . . . .
N77 N 0.7305(4) 0.8147(11) 0.3422(2) 0.0438 1.0000 Uani . U . . . . .
C78 C 0.7615(5) 0.6960(15) 0.3284(3) 0.0436 1.0000 Uani . U . . . . .
N79 N 0.7436(4) 0.6996(12) 0.2967(2) 0.0410 1.0000 Uani . U . . . . .
C80 C 0.7605(6) 0.5709(14) 0.2740(3) 0.0518 1.0000 Uani . U . . . . .
N81 N 0.8021(4) 0.6274(10) 0.2472(2) 0.0406 1.0000 Uani . U . . . . .
C82 C 0.8718(6) 0.6539(13) 0.2482(3) 0.0446 1.0000 Uani . U . . . . .
C83 C 0.8900(6) 0.6901(15) 0.2189(3) 0.0457 1.0000 Uani . U . . . . .
N84 N 0.8327(4) 0.6752(11) 0.1992(2) 0.0442 1.0000 Uani . U . . . . .
C85 C 0.7804(6) 0.6398(13) 0.2172(3) 0.0418 1.0000 Uani . U . . . . .
C86 C 0.8322(5) 0.6873(16) 0.1644(3) 0.0454 1.0000 Uani . U . . . . .
C87 C 0.7878(6) 0.5953(17) 0.1467(3) 0.0657 1.0000 Uani . U . . . . .
C88 C 0.7877(7) 0.5990(18) 0.1142(3) 0.0732 1.0000 Uani . U . . . . .
C89 C 0.8326(8) 0.705(2) 0.0996(4) 0.0824 1.0000 Uani . U . . . . .
C90 C 0.8769(9) 0.7909(18) 0.1162(4) 0.0779 1.0000 Uani . U . . . . .
C91 C 0.8758(7) 0.7874(16) 0.1498(3) 0.0603 1.0000 Uani . U . . . . .
O92 O 0.9116(8) 0.8906(13) 0.0983(3) 0.1263 1.0000 Uani . U . . . . .
C93 C 0.9538(10) 0.984(3) 0.1120(5) 0.1296 1.0000 Uani . U . . . . .
C94 C 1.0143(13) 0.931(2) 0.1191(6) 0.1548 1.0000 Uani . U . . . . .
O96 O 1.0529(7) 0.8795(15) 0.0844(3) 0.1429 1.0000 Uani . U . . . . .
C98 C 0.7051(7) 0.8304(13) 0.2915(3) 0.0552 1.0000 Uani . U . . . . .
C99 C 0.6944(6) 0.9055(15) 0.3197(3) 0.0566 1.0000 Uani . U . . . . .
C100 C 0.7900(6) 0.8476(13) 0.3925(3) 0.0502 1.0000 Uani . U . . . . .
C101 C 0.7886(6) 0.8766(14) 0.4259(3) 0.0577 1.0000 Uani . U . . . . .
C102 C 0.7274(6) 0.9005(14) 0.4412(3) 0.0532 1.0000 Uani . U . . . . .
C6 C 1.1085(7) 0.7816(19) 0.0882(4) 0.0804 1.0000 Uani . U . . . . .
C7 C 1.1587(10) 0.613(3) 0.0492(5) 0.1313 1.0000 Uani . U . . . . .
C4 C 1.1399(10) 0.736(3) 0.0600(5) 0.1042 1.0000 Uani . U . . . . .
H311 H 0.3887 0.8337 0.6843 0.0490 1.0000 Uiso R . . . . . .
H341 H 0.5490 0.6136 0.7290 0.0470 1.0000 Uiso R . . . . . .
H361 H 0.4425 0.8534 0.7919 0.0580 1.0000 Uiso R . . . . . .
H371 H 0.4237 0.9820 0.7398 0.0591 1.0000 Uiso R . . . . . .
H381 H 0.5462 0.4873 0.7802 0.0580 1.0000 Uiso R . . . . . .
H382 H 0.4796 0.5274 0.8002 0.0579 1.0000 Uiso R . . . . . .
H401 H 0.4974 0.6212 0.8552 0.0540 1.0000 Uiso R . . . . . .
H421 H 0.6972 0.6993 0.8557 0.0519 1.0000 Uiso R . . . . . .
H431 H 0.6609 0.6481 0.8005 0.0558 1.0000 Uiso R . . . . . .
H451 H 0.5165 0.5217 0.9073 0.0710 1.0000 Uiso R . . . . . .
H461 H 0.5231 0.5266 0.9620 0.0739 1.0000 Uiso R . . . . . .
H471 H 0.6001 0.6837 0.9889 0.0740 1.0000 Uiso R . . . . . .
H491 H 0.6759 0.8307 0.9047 0.0659 1.0000 Uiso R . . . . . .
H511 H 0.7405 0.9965 0.9343 0.0960 1.0000 Uiso R . . . . . .
H512 H 0.7796 0.8301 0.9395 0.0958 1.0000 Uiso R . . . . . .
H531 H 0.8343 1.0428 0.9626 0.1279 1.0000 Uiso R . . . . . .
H532 H 0.7698 1.0776 0.9845 0.1280 1.0000 Uiso R . . . . . .
H552 H 0.8559 0.7190 0.9720 0.1610 1.0000 Uiso R . . . . . .
H551 H 0.9020 0.8752 0.9712 0.1611 1.0000 Uiso R . . . . . .
H561 H 0.9147 0.8255 1.0320 0.1801 1.0000 Uiso R . . . . . .
H572 H 0.9293 0.5301 1.0047 0.1930 1.0000 Uiso R . . . . . .
H571 H 0.9528 0.5864 1.0396 0.1929 1.0000 Uiso R . . . . . .
H581 H 0.5939 0.8529 0.6844 0.0590 1.0000 Uiso R . . . . . .
H591 H 0.5914 0.9050 0.6293 0.0689 1.0000 Uiso R . . . . . .
H601 H 0.4897 0.9279 0.6030 0.0659 1.0000 Uiso R . . . . . .
H611 H 0.3078 0.7508 0.6464 0.0801 1.0000 Uiso R . . . . . .
H612 H 0.3036 0.9333 0.6577 0.0801 1.0000 Uiso R . . . . . .
H622 H 0.2571 0.9987 0.6057 0.0959 1.0000 Uiso R . . . . . .
H621 H 0.2089 0.8817 0.6254 0.0960 1.0000 Uiso R . . . . . .
H641 H 0.2020 0.9087 0.5608 0.1080 1.0000 Uiso R . . . . . .
H642 H 0.1609 0.7683 0.5780 0.1081 1.0000 Uiso R . . . . . .
H651 H 0.1829 0.6938 0.5250 0.1311 1.0000 Uiso R . . . . . .
H661 H 0.2690 0.5393 0.5170 0.1560 1.0000 Uiso R . . . . . .
H662 H 0.3025 0.5917 0.5506 0.1560 1.0000 Uiso R . . . . . .
H681 H 0.5436 0.9871 0.4078 0.0699 1.0000 Uiso R . . . . . .
H682 H 0.5421 0.8001 0.4154 0.0698 1.0000 Uiso R . . . . . .
H692 H 0.4492 0.9409 0.4373 0.0950 1.0000 Uiso R . . . . . .
H691 H 0.5002 1.0428 0.4587 0.0950 1.0000 Uiso R . . . . . .
H711 H 0.4016 0.7916 0.4849 0.1200 1.0000 Uiso R . . . . . .
H712 H 0.4418 0.9345 0.5014 0.1200 1.0000 Uiso R . . . . . .
H721 H 0.4191 0.7191 0.5374 0.1419 1.0000 Uiso R . . . . . .
H731 H 0.5461 0.6529 0.5090 0.1730 1.0000 Uiso R . . . . . .
H732 H 0.5201 0.5752 0.5421 0.1730 1.0000 Uiso R . . . . . .
H751 H 0.6309 0.8613 0.3789 0.0559 1.0000 Uiso R . . . . . .
H781 H 0.7893 0.6220 0.3383 0.0529 1.0000 Uiso R . . . . . .
H801 H 0.7179 0.5315 0.2651 0.0559 1.0000 Uiso R . . . . . .
H802 H 0.7841 0.4848 0.2853 0.0559 1.0000 Uiso R . . . . . .
H821 H 0.8992 0.6485 0.2662 0.0550 1.0000 Uiso R . . . . . .
H831 H 0.9330 0.7188 0.2122 0.0581 1.0000 Uiso R . . . . . .
H851 H 0.7359 0.6259 0.2103 0.0501 1.0000 Uiso R . . . . . .
H871 H 0.7578 0.5268 0.1573 0.0750 1.0000 Uiso R . . . . . .
H881 H 0.7582 0.5359 0.1020 0.0901 1.0000 Uiso R . . . . . .
H891 H 0.8333 0.7127 0.0776 0.1010 1.0000 Uiso R . . . . . .
H911 H 0.9036 0.8533 0.1619 0.0800 1.0000 Uiso R . . . . . .
H981 H 0.6885 0.8620 0.2718 0.0641 1.0000 Uiso R . . . . . .
H991 H 0.6686 0.9980 0.3236 0.0680 1.0000 Uiso R . . . . . .
H1001 H 0.8311 0.8345 0.3816 0.0621 1.0000 Uiso R . . . . . .
H1021 H 0.7254 0.9218 0.4633 0.0649 1.0000 Uiso R . . . . . .
H62 H 1.1407 0.8358 0.1017 0.1070 1.0000 Uiso R . . . . . .
H61 H 1.0936 0.6822 0.0984 0.1071 1.0000 Uiso R . . . . . .
H71 H 1.1808 0.6045 0.0297 0.1570 1.0000 Uiso R . . . . . .
H72 H 1.1508 0.5218 0.0615 0.1570 1.0000 Uiso R . . . . . .
H1011 H 0.8289 0.8800 0.4374 0.0709 1.0000 Uiso R . . . . . .
H41 H 1.1480 0.8229 0.0462 0.1391 1.0000 Uiso R . . . . . .
H931 H 0.9635 1.0703 0.0969 0.1450 1.0000 Uiso R . . . . . .
H932 H 0.9321 1.0307 0.1308 0.1450 1.0000 Uiso R . . . . . .
H941 H 1.0400 1.0103 0.1307 0.1771 1.0000 Uiso R . . . . . .
H942 H 1.0082 0.8348 0.1318 0.1769 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07107(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . F2 . 1.575(7) yes
P1 . F3 . 1.619(7) yes
P1 . F4 . 1.611(7) yes
P1 . F5 . 1.569(7) yes
P1 . F6 . 1.614(7) yes
P1 . F7 . 1.597(7) yes
P8 . F9 . 1.597(7) yes
P8 . F10 . 1.582(7) yes
P8 . F11 . 1.577(7) yes
P8 . F12 . 1.600(7) yes
P8 . F13 . 1.580(8) yes
P8 . F14 . 1.592(8) yes
P15 . F16 . 1.554(7) yes
P15 . F17 . 1.592(8) yes
P15 . F18 . 1.638(7) yes
P15 . F19 . 1.627(8) yes
P15 . F20 . 1.565(7) yes
P15 . F21 . 1.580(7) yes
P22 . F23 . 1.587(7) yes
P22 . F24 . 1.575(8) yes
P22 . F25 . 1.608(8) yes
P22 . F26 . 1.596(7) yes
P22 . F27 . 1.566(8) yes
P22 . F28 . 1.607(7) yes
O29 . C30 . 1.355(13) yes
O29 . C61 . 1.476(14) yes
C30 . C31 . 1.349(15) yes
C30 . C60 . 1.412(15) yes
C31 . C32 . 1.405(14) yes
C31 . H311 . 0.930 no
C32 . N33 . 1.471(14) yes
C32 . C58 . 1.380(15) yes
N33 . C34 . 1.311(13) yes
N33 . C37 . 1.358(13) yes
C34 . N35 . 1.326(14) yes
C34 . H341 . 0.927 no
N35 . C36 . 1.320(13) yes
N35 . C38 . 1.484(14) yes
C36 . C37 . 1.345(16) yes
C36 . H361 . 0.926 no
C37 . H371 . 0.936 no
C38 . N39 . 1.447(13) yes
C38 . H381 . 0.971 no
C38 . H382 . 0.967 no
N39 . C40 . 1.328(13) yes
N39 . C43 . 1.419(13) yes
C40 . N41 . 1.333(13) yes
C40 . H401 . 0.937 no
N41 . C42 . 1.375(13) yes
N41 . C44 . 1.462(14) yes
C42 . C43 . 1.346(14) yes
C42 . H421 . 0.924 no
C43 . H431 . 0.932 no
C44 . C45 . 1.364(15) yes
C44 . C49 . 1.412(16) yes
C45 . C46 . 1.367(17) yes
C45 . H451 . 0.928 no
C46 . C47 . 1.391(18) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.355(18) yes
C47 . H471 . 0.927 no
C48 . C49 . 1.391(18) yes
C48 . O50 . 1.393(16) yes
C49 . H491 . 0.923 no
O50 . C51 . 1.473(15) yes
C51 . C53 . 1.438(18) yes
C51 . H511 . 0.974 no
C51 . H512 . 0.971 no
C53 . O54 . 1.383(18) yes
C53 . H531 . 0.978 no
C53 . H532 . 0.976 no
O54 . C55 . 1.33(2) yes
C55 . C56 . 1.60(3) yes
C55 . H552 . 0.968 no
C55 . H551 . 0.966 no
C56 . C57 . 1.25(3) yes
C56 . H561 . 0.934 no
C57 . H572 . 0.928 no
C57 . H571 . 0.926 no
C58 . C59 . 1.397(15) yes
C58 . H581 . 0.936 no
C59 . C60 . 1.372(15) yes
C59 . H591 . 0.932 no
C60 . H601 . 0.926 no
C61 . C62 . 1.523(17) yes
C61 . H611 . 0.973 no
C61 . H612 . 0.972 no
C62 . O63 . 1.386(15) yes
C62 . H622 . 0.976 no
C62 . H621 . 0.973 no
O63 . C64 . 1.435(15) yes
C64 . C65 . 1.47(2) yes
C64 . H641 . 0.970 no
C64 . H642 . 0.971 no
C65 . C66 . 1.28(2) yes
C65 . H651 . 0.930 no
C66 . H661 . 0.933 no
C66 . H662 . 0.930 no
O67 . C68 . 1.448(13) yes
O67 . C74 . 1.393(13) yes
C68 . C69 . 1.479(17) yes
C68 . H681 . 0.969 no
C68 . H682 . 0.970 no
C69 . O70 . 1.429(16) yes
C69 . H692 . 0.974 no
C69 . H691 . 0.972 no
O70 . C71 . 1.387(17) yes
C71 . C72 . 1.41(2) yes
C71 . H711 . 0.971 no
C71 . H712 . 0.966 no
C72 . C73 . 1.38(3) yes
C72 . H721 . 0.930 no
C73 . H731 . 0.933 no
C73 . H732 . 0.934 no
C74 . C75 . 1.380(16) yes
C74 . C102 . 1.384(16) yes
C75 . C76 . 1.340(14) yes
C75 . H751 . 0.933 no
C76 . N77 . 1.474(14) yes
C76 . C100 . 1.332(15) yes
N77 . C78 . 1.296(14) yes
N77 . C99 . 1.401(14) yes
C78 . N79 . 1.374(14) yes
C78 . H781 . 0.922 no
N79 . C80 . 1.469(14) yes
N79 . C98 . 1.342(14) yes
C80 . N81 . 1.465(14) yes
C80 . H801 . 0.974 no
C80 . H802 . 0.976 no
N81 . C82 . 1.395(13) yes
N81 . C85 . 1.333(13) yes
C82 . C83 . 1.313(14) yes
C82 . H821 . 0.930 no
C83 . N84 . 1.404(13) yes
C83 . H831 . 0.926 no
N84 . C85 . 1.311(13) yes
N84 . C86 . 1.461(14) yes
C85 . H851 . 0.932 no
C86 . C87 . 1.378(16) yes
C86 . C91 . 1.343(16) yes
C87 . C88 . 1.363(18) yes
C87 . H871 . 0.933 no
C88 . C89 . 1.39(2) yes
C88 . H881 . 0.933 no
C89 . C90 . 1.326(19) yes
C89 . H891 . 0.924 no
C90 . C91 . 1.408(18) yes
C90 . O92 . 1.309(17) yes
C91 . H911 . 0.927 no
O92 . C93 . 1.272(19) yes
C93 . C94 . 1.31(2) yes
C93 . H931 . 0.975 no
C93 . H932 . 0.980 no
C94 . O96 . 1.69(2) yes
C94 . H941 . 0.967 no
C94 . H942 . 0.965 no
O96 . C6 . 1.375(17) yes
C98 . C99 . 1.350(16) yes
C98 . H981 . 0.928 no
C99 . H991 . 0.936 no
C100 . C101 . 1.417(16) yes
C100 . H1001 . 0.936 no
C101 . C102 . 1.382(16) yes
C101 . H1011 . 0.932 no
C102 . H1021 . 0.940 no
C6 . C4 . 1.39(2) yes
C6 . H62 . 0.962 no
C6 . H61 . 0.974 no
C7 . C4 . 1.18(2) yes
C7 . H71 . 0.930 no
C7 . H72 . 0.928 no
C4 . H41 . 0.936 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 . P1 . F3 . 177.9(4) yes
F2 . P1 . F4 . 90.0(4) yes
F3 . P1 . F4 . 89.3(4) yes
F2 . P1 . F5 . 91.2(4) yes
F3 . P1 . F5 . 90.8(4) yes
F4 . P1 . F5 . 90.0(4) yes
F2 . P1 . F6 . 90.1(4) yes
F3 . P1 . F6 . 87.9(4) yes
F4 . P1 . F6 . 89.3(4) yes
F5 . P1 . F6 . 178.5(5) yes
F2 . P1 . F7 . 90.8(4) yes
F3 . P1 . F7 . 89.8(3) yes
F4 . P1 . F7 . 178.8(4) yes
F5 . P1 . F7 . 90.9(4) yes
F6 . P1 . F7 . 89.8(4) yes
F9 . P8 . F10 . 178.1(5) yes
F9 . P8 . F11 . 88.5(4) yes
F10 . P8 . F11 . 90.5(4) yes
F9 . P8 . F12 . 88.3(4) yes
F10 . P8 . F12 . 90.1(4) yes
F11 . P8 . F12 . 89.4(4) yes
F9 . P8 . F13 . 90.0(4) yes
F10 . P8 . F13 . 91.6(4) yes
F11 . P8 . F13 . 89.9(5) yes
F12 . P8 . F13 . 178.2(4) yes
F9 . P8 . F14 . 90.4(4) yes
F10 . P8 . F14 . 90.5(4) yes
F11 . P8 . F14 . 178.4(5) yes
F12 . P8 . F14 . 89.3(5) yes
F13 . P8 . F14 . 91.3(5) yes
F16 . P15 . F17 . 90.0(4) yes
F16 . P15 . F18 . 90.0(4) yes
F17 . P15 . F18 . 87.6(4) yes
F16 . P15 . F19 . 176.7(4) yes
F17 . P15 . F19 . 88.8(4) yes
F18 . P15 . F19 . 86.9(4) yes
F16 . P15 . F20 . 92.8(4) yes
F17 . P15 . F20 . 90.2(4) yes
F18 . P15 . F20 . 176.5(5) yes
F19 . P15 . F20 . 90.3(4) yes
F16 . P15 . F21 . 91.6(4) yes
F17 . P15 . F21 . 177.1(5) yes
F18 . P15 . F21 . 90.0(4) yes
F19 . P15 . F21 . 89.5(4) yes
F20 . P15 . F21 . 92.1(4) yes
F23 . P22 . F24 . 90.9(4) yes
F23 . P22 . F25 . 88.4(4) yes
F24 . P22 . F25 . 90.6(5) yes
F23 . P22 . F26 . 178.8(4) yes
F24 . P22 . F26 . 90.3(4) yes
F25 . P22 . F26 . 91.5(4) yes
F23 . P22 . F27 . 89.9(4) yes
F24 . P22 . F27 . 90.7(5) yes
F25 . P22 . F27 . 177.9(4) yes
F26 . P22 . F27 . 90.2(4) yes
F23 . P22 . F28 . 88.9(4) yes
F24 . P22 . F28 . 179.5(5) yes
F25 . P22 . F28 . 89.1(5) yes
F26 . P22 . F28 . 89.9(4) yes
F27 . P22 . F28 . 89.7(5) yes
C30 . O29 . C61 . 115.7(9) yes
O29 . C30 . C31 . 124.6(10) yes
O29 . C30 . C60 . 113.3(10) yes
C31 . C30 . C60 . 122.1(11) yes
C30 . C31 . C32 . 117.5(10) yes
C30 . C31 . H311 . 121.6 no
C32 . C31 . H311 . 120.9 no
C31 . C32 . N33 . 118.2(10) yes
C31 . C32 . C58 . 122.6(11) yes
N33 . C32 . C58 . 119.2(10) yes
C32 . N33 . C34 . 126.5(10) yes
C32 . N33 . C37 . 122.6(9) yes
C34 . N33 . C37 . 110.4(10) yes
N33 . C34 . N35 . 106.6(10) yes
N33 . C34 . H341 . 126.6 no
N35 . C34 . H341 . 126.8 no
C34 . N35 . C36 . 109.2(10) yes
C34 . N35 . C38 . 120.7(10) yes
C36 . N35 . C38 . 127.9(10) yes
N35 . C36 . C37 . 108.8(11) yes
N35 . C36 . H361 . 125.9 no
C37 . C36 . H361 . 125.2 no
N33 . C37 . C36 . 104.6(10) yes
N33 . C37 . H371 . 127.2 no
C36 . C37 . H371 . 128.1 no
N35 . C38 . N39 . 112.0(8) yes
N35 . C38 . H381 . 108.8 no
N39 . C38 . H381 . 108.2 no
N35 . C38 . H382 . 109.5 no
N39 . C38 . H382 . 107.8 no
H381 . C38 . H382 . 110.6 no
C38 . N39 . C40 . 125.7(9) yes
C38 . N39 . C43 . 127.7(10) yes
C40 . N39 . C43 . 105.9(9) yes
N39 . C40 . N41 . 109.0(9) yes
N39 . C40 . H401 . 124.8 no
N41 . C40 . H401 . 126.1 no
C40 . N41 . C42 . 110.9(10) yes
C40 . N41 . C44 . 125.8(9) yes
C42 . N41 . C44 . 123.2(9) yes
N41 . C42 . C43 . 104.7(10) yes
N41 . C42 . H421 . 128.0 no
C43 . C42 . H421 . 127.2 no
N39 . C43 . C42 . 109.4(10) yes
N39 . C43 . H431 . 124.2 no
C42 . C43 . H431 . 126.2 no
N41 . C44 . C45 . 117.6(11) yes
N41 . C44 . C49 . 117.8(11) yes
C45 . C44 . C49 . 124.6(12) yes
C44 . C45 . C46 . 115.4(13) yes
C44 . C45 . H451 . 122.5 no
C46 . C45 . H451 . 122.1 no
C45 . C46 . C47 . 123.9(13) yes
C45 . C46 . H461 . 118.0 no
C47 . C46 . H461 . 118.2 no
C46 . C47 . C48 . 118.2(14) yes
C46 . C47 . H471 . 120.1 no
C48 . C47 . H471 . 121.7 no
C47 . C48 . C49 . 122.2(14) yes
C47 . C48 . O50 . 117.4(13) yes
C49 . C48 . O50 . 120.4(13) yes
C44 . C49 . C48 . 115.8(13) yes
C44 . C49 . H491 . 122.2 no
C48 . C49 . H491 . 122.0 no
C48 . O50 . C51 . 120.2(11) yes
O50 . C51 . C53 . 106.4(12) yes
O50 . C51 . H511 . 108.6 no
C53 . C51 . H511 . 109.5 no
O50 . C51 . H512 . 110.7 no
C53 . C51 . H512 . 111.1 no
H511 . C51 . H512 . 110.5 no
C51 . C53 . O54 . 115.9(15) yes
C51 . C53 . H531 . 106.5 no
O54 . C53 . H531 . 107.3 no
C51 . C53 . H532 . 109.7 no
O54 . C53 . H532 . 107.7 no
H531 . C53 . H532 . 109.5 no
C53 . O54 . C55 . 108.0(14) yes
O54 . C55 . C56 . 100.2(16) yes
O54 . C55 . H552 . 111.8 no
C56 . C55 . H552 . 110.3 no
O54 . C55 . H551 . 112.7 no
C56 . C55 . H551 . 111.5 no
H552 . C55 . H551 . 110.1 no
C55 . C56 . C57 . 125(2) yes
C55 . C56 . H561 . 115.2 no
C57 . C56 . H561 . 119.5 no
C56 . C57 . H572 . 122.2 no
C56 . C57 . H571 . 118.4 no
H572 . C57 . H571 . 119.4 no
C32 . C58 . C59 . 117.9(11) yes
C32 . C58 . H581 . 121.1 no
C59 . C58 . H581 . 121.0 no
C58 . C59 . C60 . 121.0(11) yes
C58 . C59 . H591 . 120.1 no
C60 . C59 . H591 . 118.9 no
C30 . C60 . C59 . 118.8(11) yes
C30 . C60 . H601 . 120.2 no
C59 . C60 . H601 . 121.0 no
O29 . C61 . C62 . 107.2(10) yes
O29 . C61 . H611 . 109.7 no
C62 . C61 . H611 . 109.7 no
O29 . C61 . H612 . 109.7 no
C62 . C61 . H612 . 110.9 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . O63 . 109.5(11) yes
C61 . C62 . H622 . 110.2 no
O63 . C62 . H622 . 109.4 no
C61 . C62 . H621 . 109.5 no
O63 . C62 . H621 . 108.8 no
H622 . C62 . H621 . 109.3 no
C62 . O63 . C64 . 110.9(10) yes
O63 . C64 . C65 . 108.9(13) yes
O63 . C64 . H641 . 110.4 no
C65 . C64 . H641 . 109.2 no
O63 . C64 . H642 . 108.8 no
C65 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 110.1 no
C64 . C65 . C66 . 127.8(17) yes
C64 . C65 . H651 . 114.9 no
C66 . C65 . H651 . 117.3 no
C65 . C66 . H661 . 118.5 no
C65 . C66 . H662 . 121.6 no
H661 . C66 . H662 . 119.9 no
C68 . O67 . C74 . 116.3(9) yes
O67 . C68 . C69 . 106.7(10) yes
O67 . C68 . H681 . 110.9 no
C69 . C68 . H681 . 108.4 no
O67 . C68 . H682 . 109.6 no
C69 . C68 . H682 . 111.6 no
H681 . C68 . H682 . 109.6 no
C68 . C69 . O70 . 107.6(12) yes
C68 . C69 . H692 . 108.7 no
O70 . C69 . H692 . 109.7 no
C68 . C69 . H691 . 110.8 no
O70 . C69 . H691 . 110.2 no
H692 . C69 . H691 . 109.8 no
C69 . O70 . C71 . 114.5(12) yes
O70 . C71 . C72 . 116.9(17) yes
O70 . C71 . H711 . 107.3 no
C72 . C71 . H711 . 106.0 no
O70 . C71 . H712 . 108.0 no
C72 . C71 . H712 . 108.6 no
H711 . C71 . H712 . 109.8 no
C71 . C72 . C73 . 117(2) yes
C71 . C72 . H721 . 121.5 no
C73 . C72 . H721 . 121.2 no
C72 . C73 . H731 . 120.2 no
C72 . C73 . H732 . 120.1 no
H731 . C73 . H732 . 119.7 no
O67 . C74 . C75 . 125.9(11) yes
O67 . C74 . C102 . 113.0(10) yes
C75 . C74 . C102 . 121.0(12) yes
C74 . C75 . C76 . 118.5(11) yes
C74 . C75 . H751 . 120.5 no
C76 . C75 . H751 . 120.9 no
C75 . C76 . N77 . 116.2(10) yes
C75 . C76 . C100 . 124.1(12) yes
N77 . C76 . C100 . 119.6(10) yes
C76 . N77 . C78 . 123.0(10) yes
C76 . N77 . C99 . 126.4(9) yes
C78 . N77 . C99 . 110.4(10) yes
N77 . C78 . N79 . 107.0(10) yes
N77 . C78 . H781 . 126.0 no
N79 . C78 . H781 . 127.0 no
C78 . N79 . C80 . 123.5(10) yes
C78 . N79 . C98 . 108.6(10) yes
C80 . N79 . C98 . 127.7(10) yes
N79 . C80 . N81 . 112.9(9) yes
N79 . C80 . H801 . 107.1 no
N81 . C80 . H801 . 107.5 no
N79 . C80 . H802 . 109.1 no
N81 . C80 . H802 . 109.7 no
H801 . C80 . H802 . 110.5 no
C80 . N81 . C82 . 125.6(10) yes
C80 . N81 . C85 . 124.5(9) yes
C82 . N81 . C85 . 109.3(9) yes
N81 . C82 . C83 . 106.2(11) yes
N81 . C82 . H821 . 126.2 no
C83 . C82 . H821 . 127.6 no
C82 . C83 . N84 . 107.9(10) yes
C82 . C83 . H831 . 126.4 no
N84 . C83 . H831 . 125.6 no
C83 . N84 . C85 . 108.5(9) yes
C83 . N84 . C86 . 125.8(9) yes
C85 . N84 . C86 . 125.6(10) yes
N81 . C85 . N84 . 107.9(10) yes
N81 . C85 . H851 . 125.8 no
N84 . C85 . H851 . 126.3 no
N84 . C86 . C87 . 120.1(12) yes
N84 . C86 . C91 . 119.5(11) yes
C87 . C86 . C91 . 120.4(12) yes
C86 . C87 . C88 . 121.7(14) yes
C86 . C87 . H871 . 119.1 no
C88 . C87 . H871 . 119.2 no
C87 . C88 . C89 . 116.9(13) yes
C87 . C88 . H881 . 122.1 no
C89 . C88 . H881 . 121.0 no
C88 . C89 . C90 . 122.1(15) yes
C88 . C89 . H891 . 119.5 no
C90 . C89 . H891 . 118.4 no
C89 . C90 . C91 . 120.2(15) yes
C89 . C90 . O92 . 112.7(16) yes
C91 . C90 . O92 . 126.3(14) yes
C90 . C91 . C86 . 118.5(13) yes
C90 . C91 . H911 . 121.8 no
C86 . C91 . H911 . 119.6 no
C90 . O92 . C93 . 118.1(15) yes
O92 . C93 . C94 . 120(2) yes
O92 . C93 . H931 . 106.6 no
C94 . C93 . H931 . 102.5 no
O92 . C93 . H932 . 108.5 no
C94 . C93 . H932 . 110.5 no
H931 . C93 . H932 . 108.5 no
C93 . C94 . O96 . 107.5(20) yes
C93 . C94 . H941 . 111.3 no
O96 . C94 . H941 . 111.6 no
C93 . C94 . H942 . 106.9 no
O96 . C94 . H942 . 108.9 no
H941 . C94 . H942 . 110.5 no
C94 . O96 . C6 . 114.1(12) yes
N79 . C98 . C99 . 108.7(11) yes
N79 . C98 . H981 . 124.9 no
C99 . C98 . H981 . 126.3 no
N77 . C99 . C98 . 105.1(10) yes
N77 . C99 . H991 . 126.9 no
C98 . C99 . H991 . 128.1 no
C76 . C100 . C101 . 117.9(12) yes
C76 . C100 . H1001 . 120.9 no
C101 . C100 . H1001 . 121.2 no
C100 . C101 . C102 . 120.1(12) yes
C100 . C101 . H1011 . 119.8 no
C102 . C101 . H1011 . 120.1 no
C74 . C102 . C101 . 118.3(12) yes
C74 . C102 . H1021 . 120.3 no
C101 . C102 . H1021 . 121.5 no
O96 . C6 . C4 . 114.8(15) yes
O96 . C6 . H62 . 108.6 no
C4 . C6 . H62 . 109.3 no
O96 . C6 . H61 . 108.0 no
C4 . C6 . H61 . 106.2 no
H62 . C6 . H61 . 109.8 no
C4 . C7 . H71 . 123.4 no
C4 . C7 . H72 . 116.6 no
H71 . C7 . H72 . 120.0 no
C6 . C4 . C7 . 135(2) yes
C6 . C4 . H41 . 113.2 no
C7 . C4 . H41 . 112.2 no
####################################################################### 
# 
# 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_4PF6Cl
_database_code_depnum_ccdc_archive 'CCDC 2032607'
loop_
_audit_author_name
_audit_author_address
'Christopher J. Serpell'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             09-02-16
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 001CJS09
_chemical_name_systematic        .
_chemical_melting_point          .

_refine_special_details          
;
High angle data was too weak to be resolved above
the background noise level, and hence were omitted.
For this reason the completeness is 94%.
;


_cell_length_a                   22.115(2)
_cell_length_b                   8.2941(8)
_cell_length_c                   17.1145(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.599(5)
_cell_angle_gamma                90
_cell_volume                     3133.1(5)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C58 Cl4 F8 N8 O12 
# Dc =      1.37 Fooo =   1416.00 Mu =      2.77 M =    647.24
# Found Formula = C58 H68 Cl2 F12 N8 O8 P2 
# Dc =      1.45 FOOO =   1416.00 Mu =      2.50 M =    683.03

_chemical_formula_sum            'C29 H34 Cl F6 N4 O4 P'
_chemical_formula_moiety         'C29 H34 N4 O4, F6 P, Cl'
_chemical_compound_source        .
_chemical_formula_weight         683.02


_cell_measurement_reflns_used    4536
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_max          0.42

_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.250

# Sheldrick geometric approximatio 0.93 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17197
_reflns_number_total             5220
_diffrn_reflns_av_R_equivalents  0.071
# Number of reflections with Friedels Law is 5220 
# Number of reflections without Friedels Law is 9068 
# Theoretical number of reflections is about 4312 


_diffrn_reflns_theta_min         5.129
_diffrn_reflns_theta_max         25.026
_diffrn_measured_fraction_theta_max 0.943

_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.943


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              -9
_reflns_limit_k_max              0
_reflns_limit_l_min              -20
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   3.01
_oxford_diffrn_Wilson_scale      4.48

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.58


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_number_parameters     406
_oxford_refine_ls_R_factor_ref   0.0987
_refine_ls_wR_factor_ref         0.1707
_refine_ls_goodness_of_fit_ref   1.2674
_refine_ls_shift/su_max          0.000099


# The values computed from all data 
_oxford_reflns_number_all        4168
_refine_ls_R_factor_all          0.0994
_refine_ls_wR_factor_all         0.1718

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3212
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_gt          0.1368

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept Unit Weights 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./2F 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cl1 Cl 0.12368(7) 0.62455(19) 0.44660(9) 0.0463 1.0000 Uani . . . . . . .
P2 P 0.10786(7) 0.1717(2) 0.65448(10) 0.0417 1.0000 Uani . . . . . . .
F3 F 0.06776(17) 0.0697(4) 0.7118(2) 0.0587 1.0000 Uani . . . . . . .
F4 F 0.11070(16) 0.0168(4) 0.5990(2) 0.0547 1.0000 Uani . . . . . . .
F5 F 0.1470(2) 0.2720(5) 0.5980(3) 0.0740 1.0000 Uani . . . . . . .
F6 F 0.04742(17) 0.2285(5) 0.6072(2) 0.0621 1.0000 Uani . . . . . . .
F7 F 0.10339(19) 0.3237(4) 0.7114(2) 0.0644 1.0000 Uani . . . . . . .
F8 F 0.16670(16) 0.1118(5) 0.7036(2) 0.0617 1.0000 Uani . . . . . . .
O9 O 0.31987(18) 0.1245(5) 0.2797(2) 0.0483 1.0000 Uani . . . . . . .
C10 C 0.2954(3) 0.2294(8) 0.2187(4) 0.0449 1.0000 Uani . . . . . . .
C11 C 0.3441(3) 0.2606(9) 0.1645(4) 0.0504 1.0000 Uani . . . . . . .
O12 O 0.39227(18) 0.3454(5) 0.2051(2) 0.0473 1.0000 Uani . . . . . . .
C13 C 0.4423(3) 0.3705(9) 0.1569(4) 0.0573 1.0000 Uani . . . . . . .
C14 C 0.4892(3) 0.4625(11) 0.2012(5) 0.0711 1.0000 Uani . . . . . . .
C15 C 0.5450(4) 0.4221(13) 0.2109(5) 0.0930 1.0000 Uani . . . . . . .
C16 C 0.2832(3) 0.0885(7) 0.3396(4) 0.0416 1.0000 Uani . . . . . . .
C17 C 0.2225(3) 0.1270(7) 0.3389(3) 0.0372 1.0000 Uani . . . . . . .
C18 C 0.1910(3) 0.0830(7) 0.4028(3) 0.0378 1.0000 Uani . . . . . . .
N19 N 0.1274(2) 0.1237(6) 0.4031(3) 0.0355 1.0000 Uani . . . . . . .
C20 C 0.0809(3) 0.0252(8) 0.4236(3) 0.0394 1.0000 Uani . . . . . . .
C21 C 0.0299(3) 0.1098(7) 0.4162(3) 0.0395 1.0000 Uani . . . . . . .
N22 N 0.0445(2) 0.2615(6) 0.3895(3) 0.0374 1.0000 Uani . . . . . . .
C23 C 0.1038(3) 0.2676(7) 0.3828(4) 0.0404 1.0000 Uani . . . . . . .
C24 C 0.0033(3) 0.3973(8) 0.3799(4) 0.0440 1.0000 Uani . . . . . . .
N25 N -0.0516(2) 0.3517(6) 0.3339(3) 0.0365 1.0000 Uani . . . . . . .
C26 C -0.0579(3) 0.3170(8) 0.2543(3) 0.0427 1.0000 Uani . . . . . . .
C27 C -0.1165(3) 0.2917(7) 0.2377(3) 0.0401 1.0000 Uani . . . . . . .
N28 N -0.1466(2) 0.3086(6) 0.3057(3) 0.0360 1.0000 Uani . . . . . . .
C29 C -0.1055(3) 0.3453(7) 0.3634(4) 0.0363 1.0000 Uani . . . . . . .
C30 C -0.2100(3) 0.2905(7) 0.3134(3) 0.0361 1.0000 Uani . . . . . . .
C31 C -0.2445(3) 0.2051(7) 0.2592(4) 0.0431 1.0000 Uani . . . . . . .
C32 C -0.3060(3) 0.1868(8) 0.2686(4) 0.0465 1.0000 Uani . . . . . . .
C33 C -0.3320(3) 0.2536(7) 0.3319(4) 0.0439 1.0000 Uani . . . . . . .
C34 C -0.2961(3) 0.3419(7) 0.3864(3) 0.0364 1.0000 Uani . . . . . . .
C35 C -0.2351(3) 0.3610(7) 0.3782(3) 0.0387 1.0000 Uani . . . . . . .
O36 O -0.32597(18) 0.4021(5) 0.4477(2) 0.0459 1.0000 Uani . . . . . . .
C37 C -0.2931(3) 0.4957(8) 0.5067(3) 0.0449 1.0000 Uani . . . . . . .
C38 C -0.3367(3) 0.5329(8) 0.5675(4) 0.0502 1.0000 Uani . . . . . . .
O39 O -0.38343(19) 0.6332(6) 0.5346(2) 0.0503 1.0000 Uani . . . . . . .
C40 C -0.4311(3) 0.6552(9) 0.5856(4) 0.0532 1.0000 Uani . . . . . . .
C41 C -0.4769(3) 0.7632(9) 0.5471(4) 0.0575 1.0000 Uani . . . . . . .
C42 C -0.5338(3) 0.7239(10) 0.5307(4) 0.0680 1.0000 Uani . . . . . . .
C43 C 0.2170(3) -0.0003(7) 0.4644(4) 0.0425 1.0000 Uani . . . . . . .
C44 C 0.2777(3) -0.0397(8) 0.4632(4) 0.0511 1.0000 Uani . . . . . . .
C45 C 0.3108(3) 0.0036(8) 0.4015(4) 0.0474 1.0000 Uani . . . . . . .
H101 H 0.2604 0.1780 0.1905 0.0559 1.0000 Uiso R . . . . . .
H102 H 0.2829 0.3317 0.2412 0.0560 1.0000 Uiso R . . . . . .
H111 H 0.3591 0.1570 0.1460 0.0641 1.0000 Uiso R . . . . . .
H112 H 0.3285 0.3259 0.1198 0.0642 1.0000 Uiso R . . . . . .
H131 H 0.4597 0.2665 0.1424 0.0732 1.0000 Uiso R . . . . . .
H132 H 0.4279 0.4291 0.1090 0.0734 1.0000 Uiso R . . . . . .
H141 H 0.4777 0.5574 0.2258 0.0934 1.0000 Uiso R . . . . . .
H151 H 0.5728 0.4847 0.2405 0.1192 1.0000 Uiso R . . . . . .
H152 H 0.5570 0.3279 0.1870 0.1194 1.0000 Uiso R . . . . . .
H171 H 0.2028 0.1818 0.2963 0.0493 1.0000 Uiso R . . . . . .
H201 H 0.0852 -0.0816 0.4399 0.0540 1.0000 Uiso R . . . . . .
H211 H -0.0095 0.0752 0.4261 0.0502 1.0000 Uiso R . . . . . .
H231 H 0.1256 0.3576 0.3668 0.0523 1.0000 Uiso R . . . . . .
H241 H -0.0078 0.4334 0.4313 0.0551 1.0000 Uiso R . . . . . .
H242 H 0.0233 0.4844 0.3531 0.0551 1.0000 Uiso R . . . . . .
H261 H -0.0267 0.3127 0.2194 0.0544 1.0000 Uiso R . . . . . .
H271 H -0.1348 0.2674 0.1882 0.0520 1.0000 Uiso R . . . . . .
H291 H -0.1132 0.3643 0.4161 0.0464 1.0000 Uiso R . . . . . .
H311 H -0.2268 0.1604 0.2155 0.0543 1.0000 Uiso R . . . . . .
H321 H -0.3304 0.1290 0.2316 0.0584 1.0000 Uiso R . . . . . .
H331 H -0.3738 0.2401 0.3386 0.0540 1.0000 Uiso R . . . . . .
H351 H -0.2106 0.4202 0.4151 0.0512 1.0000 Uiso R . . . . . .
H371 H -0.2583 0.4346 0.5293 0.0601 1.0000 Uiso R . . . . . .
H372 H -0.2792 0.5955 0.4835 0.0601 1.0000 Uiso R . . . . . .
H381 H -0.3544 0.4318 0.5855 0.0641 1.0000 Uiso R . . . . . .
H382 H -0.3152 0.5877 0.6120 0.0642 1.0000 Uiso R . . . . . .
H401 H -0.4500 0.5512 0.5965 0.0673 1.0000 Uiso R . . . . . .
H402 H -0.4145 0.7019 0.6357 0.0672 1.0000 Uiso R . . . . . .
H411 H -0.4643 0.8668 0.5329 0.0753 1.0000 Uiso R . . . . . .
H421 H -0.5468 0.6213 0.5448 0.0874 1.0000 Uiso R . . . . . .
H422 H -0.5609 0.7964 0.5053 0.0873 1.0000 Uiso R . . . . . .
H431 H 0.1940 -0.0291 0.5064 0.0545 1.0000 Uiso R . . . . . .
H441 H 0.2967 -0.0964 0.5053 0.0642 1.0000 Uiso R . . . . . .
H451 H 0.3525 -0.0217 0.4015 0.0591 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.5069(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P2 . F3 . 1.605(4) yes
P2 . F4 . 1.601(4) yes
P2 . F5 . 1.575(4) yes
P2 . F6 . 1.590(4) yes
P2 . F7 . 1.600(4) yes
P2 . F8 . 1.584(4) yes
O9 . C10 . 1.439(7) yes
O9 . C16 . 1.380(7) yes
C10 . C11 . 1.487(8) yes
C10 . H101 . 0.984 no
C10 . H102 . 0.979 no
C11 . O12 . 1.421(7) yes
C11 . H111 . 0.981 no
C11 . H112 . 0.982 no
O12 . C13 . 1.436(7) yes
C13 . C14 . 1.462(10) yes
C13 . H131 . 0.983 no
C13 . H132 . 0.988 no
C14 . C15 . 1.279(10) yes
C14 . H141 . 0.935 no
C15 . H151 . 0.929 no
C15 . H152 . 0.929 no
C16 . C17 . 1.377(8) yes
C16 . C45 . 1.382(9) yes
C17 . C18 . 1.383(8) yes
C17 . H171 . 0.943 no
C18 . N19 . 1.446(7) yes
C18 . C43 . 1.359(8) yes
N19 . C20 . 1.375(7) yes
N19 . C23 . 1.339(7) yes
C20 . C21 . 1.329(8) yes
C20 . H201 . 0.932 no
C21 . N22 . 1.384(7) yes
C21 . H211 . 0.942 no
N22 . C23 . 1.324(7) yes
N22 . C24 . 1.452(7) yes
C23 . H231 . 0.939 no
C24 . N25 . 1.454(7) yes
C24 . H241 . 0.977 no
C24 . H242 . 0.975 no
N25 . C26 . 1.390(7) yes
N25 . C29 . 1.325(7) yes
C26 . C27 . 1.326(8) yes
C26 . H261 . 0.942 no
C27 . N28 . 1.385(7) yes
C27 . H271 . 0.937 no
N28 . C29 . 1.334(7) yes
N28 . C30 . 1.424(7) yes
C29 . H291 . 0.942 no
C30 . C31 . 1.362(8) yes
C30 . C35 . 1.399(8) yes
C31 . C32 . 1.386(8) yes
C31 . H311 . 0.941 no
C32 . C33 . 1.374(9) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.394(8) yes
C33 . H331 . 0.947 no
C34 . C35 . 1.375(8) yes
C34 . O36 . 1.369(7) yes
C35 . H351 . 0.943 no
O36 . C37 . 1.435(7) yes
C37 . C38 . 1.495(8) yes
C37 . H371 . 0.979 no
C37 . H372 . 0.976 no
C38 . O39 . 1.416(7) yes
C38 . H381 . 0.983 no
C38 . H382 . 0.983 no
O39 . C40 . 1.422(7) yes
C40 . C41 . 1.478(9) yes
C40 . H401 . 0.982 no
C40 . H402 . 0.990 no
C41 . C42 . 1.312(9) yes
C41 . H411 . 0.940 no
C42 . H421 . 0.935 no
C42 . H422 . 0.937 no
C43 . C44 . 1.383(8) yes
C43 . H431 . 0.937 no
C44 . C45 . 1.370(9) yes
C44 . H441 . 0.937 no
C45 . H451 . 0.945 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F3 . P2 . F4 . 89.0(2) yes
F3 . P2 . F5 . 179.8(3) yes
F4 . P2 . F5 . 91.0(2) yes
F3 . P2 . F6 . 89.3(2) yes
F4 . P2 . F6 . 89.9(2) yes
F5 . P2 . F6 . 90.5(2) yes
F3 . P2 . F7 . 89.2(2) yes
F4 . P2 . F7 . 178.2(2) yes
F5 . P2 . F7 . 90.8(2) yes
F6 . P2 . F7 . 89.7(2) yes
F3 . P2 . F8 . 88.7(2) yes
F4 . P2 . F8 . 90.1(2) yes
F5 . P2 . F8 . 91.5(2) yes
F6 . P2 . F8 . 178.0(2) yes
F7 . P2 . F8 . 90.3(2) yes
C10 . O9 . C16 . 117.3(4) yes
O9 . C10 . C11 . 107.7(5) yes
O9 . C10 . H101 . 110.0 no
C11 . C10 . H101 . 110.4 no
O9 . C10 . H102 . 110.0 no
C11 . C10 . H102 . 109.2 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . O12 . 109.3(5) yes
C10 . C11 . H111 . 108.7 no
O12 . C11 . H111 . 109.5 no
C10 . C11 . H112 . 110.4 no
O12 . C11 . H112 . 108.9 no
H111 . C11 . H112 . 110.0 no
C11 . O12 . C13 . 111.8(5) yes
O12 . C13 . C14 . 109.0(6) yes
O12 . C13 . H131 . 110.3 no
C14 . C13 . H131 . 108.2 no
O12 . C13 . H132 . 109.2 no
C14 . C13 . H132 . 110.7 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 125.3(9) yes
C13 . C14 . H141 . 117.9 no
C15 . C14 . H141 . 116.8 no
C14 . C15 . H151 . 121.6 no
C14 . C15 . H152 . 117.6 no
H151 . C15 . H152 . 120.8 no
O9 . C16 . C17 . 124.1(5) yes
O9 . C16 . C45 . 115.3(5) yes
C17 . C16 . C45 . 120.6(6) yes
C16 . C17 . C18 . 118.1(5) yes
C16 . C17 . H171 . 121.4 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . N19 . 118.7(5) yes
C17 . C18 . C43 . 122.5(6) yes
N19 . C18 . C43 . 118.8(5) yes
C18 . N19 . C20 . 127.2(5) yes
C18 . N19 . C23 . 124.8(5) yes
C20 . N19 . C23 . 108.1(5) yes
N19 . C20 . C21 . 107.8(5) yes
N19 . C20 . H201 . 125.4 no
C21 . C20 . H201 . 126.8 no
C20 . C21 . N22 . 107.2(5) yes
C20 . C21 . H211 . 127.7 no
N22 . C21 . H211 . 125.1 no
C21 . N22 . C23 . 108.5(5) yes
C21 . N22 . C24 . 125.8(5) yes
C23 . N22 . C24 . 125.3(5) yes
N19 . C23 . N22 . 108.4(5) yes
N19 . C23 . H231 . 125.8 no
N22 . C23 . H231 . 125.8 no
N22 . C24 . N25 . 110.9(5) yes
N22 . C24 . H241 . 109.1 no
N25 . C24 . H241 . 108.6 no
N22 . C24 . H242 . 109.2 no
N25 . C24 . H242 . 109.0 no
H241 . C24 . H242 . 110.1 no
C24 . N25 . C26 . 127.8(5) yes
C24 . N25 . C29 . 123.0(5) yes
C26 . N25 . C29 . 109.1(5) yes
N25 . C26 . C27 . 106.3(5) yes
N25 . C26 . H261 . 126.6 no
C27 . C26 . H261 . 127.1 no
C26 . C27 . N28 . 108.6(5) yes
C26 . C27 . H271 . 126.0 no
N28 . C27 . H271 . 125.4 no
C27 . N28 . C29 . 107.7(5) yes
C27 . N28 . C30 . 126.5(5) yes
C29 . N28 . C30 . 125.8(5) yes
N28 . C29 . N25 . 108.4(5) yes
N28 . C29 . H291 . 126.2 no
N25 . C29 . H291 . 125.4 no
N28 . C30 . C31 . 120.3(5) yes
N28 . C30 . C35 . 118.0(5) yes
C31 . C30 . C35 . 121.6(6) yes
C30 . C31 . C32 . 119.3(6) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.6 no
C31 . C32 . C33 . 120.6(6) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.1 no
C32 . C33 . C34 . 119.4(6) yes
C32 . C33 . H331 . 120.6 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.9(5) yes
C33 . C34 . O36 . 115.0(5) yes
C35 . C34 . O36 . 124.0(5) yes
C30 . C35 . C34 . 118.2(5) yes
C30 . C35 . H351 . 120.6 no
C34 . C35 . H351 . 121.2 no
C34 . O36 . C37 . 119.3(4) yes
O36 . C37 . C38 . 106.3(5) yes
O36 . C37 . H371 . 110.4 no
C38 . C37 . H371 . 110.9 no
O36 . C37 . H372 . 109.3 no
C38 . C37 . H372 . 110.0 no
H371 . C37 . H372 . 109.9 no
C37 . C38 . O39 . 109.3(5) yes
C37 . C38 . H381 . 109.2 no
O39 . C38 . H381 . 109.3 no
C37 . C38 . H382 . 109.5 no
O39 . C38 . H382 . 110.0 no
H381 . C38 . H382 . 109.6 no
C38 . O39 . C40 . 112.4(5) yes
O39 . C40 . C41 . 108.5(6) yes
O39 . C40 . H401 . 110.2 no
C41 . C40 . H401 . 109.1 no
O39 . C40 . H402 . 109.5 no
C41 . C40 . H402 . 110.9 no
H401 . C40 . H402 . 108.7 no
C40 . C41 . C42 . 124.6(7) yes
C40 . C41 . H411 . 117.5 no
C42 . C41 . H411 . 117.9 no
C41 . C42 . H421 . 118.5 no
C41 . C42 . H422 . 121.2 no
H421 . C42 . H422 . 120.4 no
C18 . C43 . C44 . 118.2(6) yes
C18 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 121.7 no
C43 . C44 . C45 . 121.1(6) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.3 no
C16 . C45 . C44 . 119.5(6) yes
C16 . C45 . H451 . 119.8 no
C44 . C45 . H451 . 120.7 no
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2032608'
loop_
_audit_author_name
_audit_author_address
'Christopher J. Serpell'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2020-09-17 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
#==============================================================================
_audit_creation_date             10-08-16
_audit_creation_method           CRYSTALS_ver_14.07

_oxford_structure_analysis_title 005CJS09
_chemical_name_systematic        .
_chemical_melting_point          .

_refine_special_details          
;
The crystal diffracted very weakly, especially at high angle,
resulting in a poor dataset. Additionally the disorder in the
aliphatic portion of the molecule made it difficult to locate all
the atoms, and numerous Fourier cycles were required. Eventually
a bipartite model for the disorder was constructed, and anisotropic
refinement using partial occupancies was applied. Restraints were
required both for the geometry and the thermal parameters, indicating
that there is a very large degree of freedom within this volume.
Although two components of disorder are modelled, there could be many
more. A partially occupied acetone was also located in the vicinity.

Since the high angle data were absent, these data were omitted by 
cropping the Wilson plot.
;

# start Validation Reply Form
_vrf_PLAT220_5                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.21 Ratio
RESPONSE: In this structure the rigid charged aromatic region of the
molecule is ordered, but there is a high degree of disorder in the
flexible ethylene glycol chains, due to the lack of strong specific
forces in this region. This leads to a large variation in the size of
the displacement parameters for these two portions.
;
# end Validation Reply Form

_cell_length_a                   24.6850(4)
_cell_length_b                   6.87090(10)
_cell_length_c                   19.9436(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.1114(6)
_cell_angle_gamma                90
_cell_volume                     3356.58(9)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 F7 N3 O4 P2 
# Dc =      1.26 Fooo =   1590.77 Mu =      2.02 M =    637.26
# Found Formula = C27.72 H31.44 F12 N4 O4.24 P2 
# Dc =      1.54 FOOO =   1590.77 Mu =      2.37 M =    778.44

_chemical_formula_sum            'C27.72 H31.44 F12 N4 O4.24 P2'
_chemical_formula_moiety         'C27 H30 N4 O4, 0.24(C3 H6 O), 2(F6 P)'
_chemical_compound_source        .
_chemical_formula_weight         778.44


_cell_measurement_reflns_used    8033
_cell_measurement_theta_min      5
_cell_measurement_theta_max      27
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1590.766
_exptl_absorpt_coefficient_mu    0.237

# Sheldrick geometric approximatio 0.96 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            43900
_reflns_number_total             7619
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 14922 
# Number of reflections with Friedels Law is 7619 
# Theoretical number of reflections is about 4530 


_diffrn_reflns_theta_min         5.111
_diffrn_reflns_theta_max         27.480
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        26.930
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              0
_reflns_limit_h_max              32
_reflns_limit_k_min              -8
_reflns_limit_k_max              0
_reflns_limit_l_min              -25
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   4.24
_oxford_diffrn_Wilson_scale      6.38

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.91
_refine_diff_density_max         0.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     685
_refine_ls_number_parameters     591
_oxford_refine_ls_R_factor_ref   0.0976
_refine_ls_wR_factor_ref         0.2568
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_shift/su_max          0.0051799
_refine_ls_shift/su_mean         0.0002617


# The values computed from all data 
_oxford_reflns_number_all        4480
_refine_ls_R_factor_all          0.0976
_refine_ls_wR_factor_all         0.2568

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3691
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_gt          0.2459

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² + 5.86P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
P1 P 0.22652(7) 1.0664(3) 0.53212(8) 0.0706 1.0000 Uani . U . . . . .
F2 F 0.23660(18) 0.8322(7) 0.5356(2) 0.0996 1.0000 Uani . U . . . . .
F3 F 0.21486(19) 1.2935(6) 0.5285(2) 0.0964 1.0000 Uani . U . . . . .
F4 F 0.28070(18) 1.0992(7) 0.5806(2) 0.0995 1.0000 Uani . U . . . . .
F5 F 0.19293(17) 1.0467(6) 0.5949(2) 0.0876 1.0000 Uani . U . . . . .
F6 F 0.17190(19) 1.0248(8) 0.4835(2) 0.1074 1.0000 Uani . U . . . . .
F7 F 0.2596(2) 1.0779(8) 0.4696(2) 0.1101 1.0000 Uani . U . . . . .
P8 P 0.00755(6) 0.87968(19) 0.63992(6) 0.0452 1.0000 Uani . U . . . . .
F9 F 0.01115(14) 0.6534(5) 0.62277(19) 0.0704 1.0000 Uani . U . . . . .
F10 F 0.00445(15) 1.1061(5) 0.65422(18) 0.0721 1.0000 Uani . U . . . . .
F11 F -0.05615(13) 0.8763(5) 0.61290(17) 0.0703 1.0000 Uani . U . . . . .
F12 F 0.02088(15) 0.9269(5) 0.56504(15) 0.0691 1.0000 Uani . U . . . . .
F13 F 0.07150(13) 0.8837(5) 0.66465(16) 0.0623 1.0000 Uani . U . . . . .
F14 F -0.00554(15) 0.8334(6) 0.71362(16) 0.0746 1.0000 Uani . U . . . . .
O15 O 0.30103(16) 0.5454(7) 0.7510(2) 0.0703 1.0000 Uani D U . . . . .
C16 C 0.2462(2) 0.5166(8) 0.7483(3) 0.0539 1.0000 Uani . U . . . . .
C17 C 0.2207(3) 0.4873(8) 0.8057(3) 0.0564 1.0000 Uani . U . . . . .
C18 C 0.1654(3) 0.4564(8) 0.8002(3) 0.0565 1.0000 Uani . U . . . . .
C19 C 0.1335(2) 0.4549(8) 0.7379(3) 0.0519 1.0000 Uani . U . . . . .
C20 C 0.1603(2) 0.4860(7) 0.6816(2) 0.0446 1.0000 Uani . U . . . . .
C21 C 0.2151(2) 0.5142(7) 0.6848(3) 0.0485 1.0000 Uani . U . . . . .
N22 N 0.12870(17) 0.4830(6) 0.6152(2) 0.0454 1.0000 Uani . U . . . . .
C23 C 0.0958(2) 0.3334(8) 0.5875(3) 0.0526 1.0000 Uani . U . . . . .
C24 C 0.0753(2) 0.3884(8) 0.5254(3) 0.0589 1.0000 Uani . U . . . . .
N25 N 0.09496(18) 0.5725(7) 0.5151(2) 0.0519 1.0000 Uani . U . . . . .
C26 C 0.1273(2) 0.6283(7) 0.5707(2) 0.0457 1.0000 Uani . U . . . . .
C27 C 0.0825(3) 0.6948(9) 0.4556(3) 0.0624 1.0000 Uani . U . . . . .
N28 N 0.11350(19) 0.6300(6) 0.4018(2) 0.0546 1.0000 Uani . U . . . . .
C29 C 0.0916(3) 0.5848(9) 0.3368(3) 0.0629 1.0000 Uani . U . . . . .
C30 C 0.1337(3) 0.5369(9) 0.3037(3) 0.0668 1.0000 Uani . U . . . . .
N31 N 0.1808(2) 0.5516(6) 0.3477(2) 0.0552 1.0000 Uani . U . . . . .
C32 C 0.1671(2) 0.6098(8) 0.4065(3) 0.0549 1.0000 Uani . U . . . . .
C33 C 0.2352(5) 0.5113(6) 0.3336(8) 0.0679 0.567(7) Uani D U P . 1 . .
C34 C 0.2455(5) 0.4981(6) 0.2676(8) 0.0782 0.567(7) Uani D U P . 1 . .
C35 C 0.2987(5) 0.4713(6) 0.2531(8) 0.0918 0.567(7) Uani D U P . 1 . .
C36 C 0.3413(5) 0.4613(6) 0.3052(8) 0.1024 0.567(7) Uani D U P . 1 . .
C37 C 0.3311(5) 0.4759(6) 0.3708(8) 0.1180 0.567(7) Uani D U P . 1 . .
C38 C 0.2777(5) 0.5031(6) 0.3853(8) 0.0937 0.567(7) Uani D U P . 1 . .
O39 O 0.3716(5) 0.4696(13) 0.4328(6) 0.1572 0.567(7) Uani D U P . 1 . .
C40 C 0.4137(7) 0.324(3) 0.4241(6) 0.1919 0.567(7) Uani D U P . 1 . .
C41 C 0.4460(6) 0.281(3) 0.4913(7) 0.2142 0.567(7) Uani D U P . 1 . .
O42 O 0.4219(5) 0.116(2) 0.5223(7) 0.2192 0.567(7) Uani D U P . 1 . .
C43 C 0.4508(7) 0.0835(15) 0.5901(6) 0.2161 0.567(7) Uani D U P . 1 . .
C44 C 0.4360(5) 0.2398(16) 0.6367(6) 0.2199 0.567(7) Uani D U P . 1 . .
C45 C 0.4744(5) 0.3135(16) 0.6840(5) 0.2020 0.567(7) Uani D U P . 1 . .
C46 C 0.4596(6) 0.4701(14) 0.7307(7) 0.1890 0.567(7) Uani D U P . 1 . .
O47 O 0.4101(5) 0.4169(14) 0.7578(8) 0.1595 0.567(7) Uani D U P . 1 . .
C48 C 0.3930(3) 0.5778(18) 0.7990(6) 0.1192 0.567(7) Uani D U P . 1 . .
C49 C 0.3358(3) 0.5456(17) 0.8125(4) 0.0923 0.567(7) Uani D U P . 1 . .
C133 C 0.2350(7) 0.5127(10) 0.3322(10) 0.0679 0.433(7) Uani D U P . 2 . .
C134 C 0.2453(7) 0.4995(10) 0.2662(10) 0.0782 0.433(7) Uani D U P . 2 . .
C135 C 0.2958(7) 0.4351(10) 0.2517(10) 0.0890 0.433(7) Uani D U P . 2 . .
C136 C 0.3353(7) 0.3804(10) 0.3036(10) 0.1037 0.433(7) Uani D U P . 2 . .
C137 C 0.3239(7) 0.3833(10) 0.3693(10) 0.1048 0.433(7) Uani D U P . 2 . .
C138 C 0.2738(7) 0.4517(10) 0.3838(10) 0.0860 0.433(7) Uani D U P . 2 . .
O139 O 0.3613(5) 0.3274(15) 0.4198(7) 0.1364 0.433(7) Uani D U P . 2 . .
C140 C 0.4042(7) 0.217(3) 0.3926(11) 0.1750 0.433(7) Uani D U P . 2 . .
C141 C 0.4586(6) 0.304(4) 0.4169(10) 0.2046 0.433(7) Uani D U P . 2 . .
O142 O 0.4567(7) 0.394(3) 0.4831(9) 0.2220 0.433(7) Uani D U P . 2 . .
C143 C 0.4609(9) 0.243(2) 0.5350(9) 0.2320 0.433(7) Uani D U P . 2 . .
C144 C 0.4740(6) 0.335(2) 0.6029(8) 0.2236 0.433(7) Uani D U P . 2 . .
C145 C 0.4470(6) 0.279(2) 0.6545(9) 0.2161 0.433(7) Uani D U P . 2 . .
C146 C 0.4602(6) 0.371(3) 0.7224(9) 0.1911 0.433(7) Uani D U P . 2 . .
O147 O 0.4102(6) 0.427(2) 0.7479(8) 0.1696 0.433(7) Uani D U P . 2 . .
C148 C 0.3885(4) 0.601(2) 0.7128(11) 0.1445 0.433(7) Uani D U P . 2 . .
C149 C 0.3287(5) 0.576(3) 0.6917(6) 0.1266 0.433(7) Uani D U P . 2 . .
H171 H 0.2410 0.4885 0.8483 0.0669 1.0000 Uiso R . . . . . .
H181 H 0.1492 0.4371 0.8385 0.0684 1.0000 Uiso R . . . . . .
H191 H 0.0959 0.4369 0.7350 0.0628 1.0000 Uiso R . . . . . .
H211 H 0.2320 0.5318 0.6461 0.0584 1.0000 Uiso R . . . . . .
H231 H 0.0898 0.2188 0.6081 0.0621 1.0000 Uiso R . . . . . .
H241 H 0.0528 0.3148 0.4944 0.0680 1.0000 Uiso R . . . . . .
H261 H 0.1454 0.7478 0.5772 0.0544 1.0000 Uiso R . . . . . .
H272 H 0.0925 0.8262 0.4669 0.0726 1.0000 Uiso R . . . . . .
H271 H 0.0442 0.6854 0.4400 0.0727 1.0000 Uiso R . . . . . .
H291 H 0.0552 0.5875 0.3201 0.0730 1.0000 Uiso R . . . . . .
H301 H 0.1318 0.5009 0.2589 0.0781 1.0000 Uiso R . . . . . .
H321 H 0.1914 0.6309 0.4446 0.0654 1.0000 Uiso R . . . . . .
H431 H 0.4900 0.0866 0.5865 0.2480 0.567(7) Uiso R . P . 1 . .
H432 H 0.4405 -0.0447 0.6047 0.2480 0.567(7) Uiso R . P . 1 . .
H441 H 0.3996 0.2715 0.6394 0.2501 0.567(7) Uiso R . P . 1 . .
H451 H 0.5111 0.2817 0.6813 0.2290 0.567(7) Uiso R . P . 1 . .
H461 H 0.4862 0.4652 0.7707 0.2091 0.567(7) Uiso R . P . 1 . .
H462 H 0.4598 0.5991 0.7099 0.2090 0.567(7) Uiso R . P . 1 . .
H481 H 0.4168 0.5817 0.8415 0.1310 0.567(7) Uiso R . P . 1 . .
H482 H 0.3961 0.6992 0.7748 0.1307 0.567(7) Uiso R . P . 1 . .
H492 H 0.3316 0.4228 0.8352 0.1017 0.567(7) Uiso R . P . 1 . .
H491 H 0.3251 0.6496 0.8412 0.1020 0.567(7) Uiso R . P . 1 . .
H1401 H 0.4028 0.0994 0.4202 0.2041 0.433(7) Uiso R . P . 2 . .
H1402 H 0.3918 0.1893 0.3453 0.2041 0.433(7) Uiso R . P . 2 . .
H1411 H 0.4830 0.1935 0.4138 0.2390 0.433(7) Uiso R . P . 2 . .
H1412 H 0.4624 0.3963 0.3806 0.2391 0.433(7) Uiso R . P . 2 . .
H1431 H 0.4837 0.1305 0.5303 0.2660 0.433(7) Uiso R . P . 2 . .
H1432 H 0.4230 0.2043 0.5321 0.2661 0.433(7) Uiso R . P . 2 . .
H1441 H 0.5098 0.3795 0.6131 0.2610 0.433(7) Uiso R . P . 2 . .
H1451 H 0.4111 0.2352 0.6442 0.2581 0.433(7) Uiso R . P . 2 . .
H1462 H 0.4853 0.2855 0.7506 0.2351 0.433(7) Uiso R . P . 2 . .
H1461 H 0.4783 0.4938 0.7148 0.2350 0.433(7) Uiso R . P . 2 . .
H1481 H 0.3928 0.6969 0.7493 0.1749 0.433(7) Uiso R . P . 2 . .
H1482 H 0.4061 0.6481 0.6749 0.1750 0.433(7) Uiso R . P . 2 . .
H1492 H 0.3247 0.4615 0.6632 0.1551 0.433(7) Uiso R . P . 2 . .
H1491 H 0.3132 0.6880 0.6667 0.1549 0.433(7) Uiso R . P . 2 . .
H412 H 0.4844 0.2526 0.4879 0.2441 0.567(7) Uiso R . P . 1 . .
H411 H 0.4430 0.3946 0.5198 0.2439 0.567(7) Uiso R . P . 1 . .
H402 H 0.4383 0.3787 0.3943 0.2249 0.567(7) Uiso R . P . 1 . .
H401 H 0.3974 0.2041 0.4053 0.2253 0.567(7) Uiso R . P . 1 . .
C153 C 0.3479(12) -0.383(5) 0.5908(14) 0.1139 0.240(16) Uani D U P . 3 . .
C150 C 0.3839(13) -0.156(5) 0.5027(11) 0.1147 0.240(16) Uani D U P . 3 . .
O152 O 0.4275(12) -0.188(5) 0.6151(13) 0.1601 0.240(16) Uani D U P . 3 . .
C151 C 0.3890(12) -0.239(5) 0.5724(11) 0.1224 0.240(16) Uani D U P . 3 . .
H1503 H 0.3739 -0.2718 0.4735 0.1709 0.240(16) Uiso . . P . 3 . .
H1502 H 0.4191 -0.1068 0.4962 0.1710 0.240(16) Uiso . . P . 3 . .
H1501 H 0.3555 -0.0641 0.5004 0.1710 0.240(16) Uiso . . P . 3 . .
H341 H 0.2166 0.5075 0.2329 0.0952 0.567(7) Uiso R . P . 1 . .
H351 H 0.3061 0.4585 0.2086 0.1150 0.567(7) Uiso R . P . 1 . .
H361 H 0.3771 0.4437 0.2953 0.1281 0.567(7) Uiso R . P . 1 . .
H381 H 0.2706 0.5173 0.4297 0.1122 0.567(7) Uiso R . P . 1 . .
H1341 H 0.2181 0.5324 0.2314 0.0951 0.433(7) Uiso R . P . 2 . .
H1351 H 0.3037 0.4311 0.2071 0.1071 0.433(7) Uiso R . P . 2 . .
H1361 H 0.3701 0.3399 0.2941 0.1221 0.433(7) Uiso R . P . 2 . .
H1381 H 0.2658 0.4533 0.4282 0.1000 0.433(7) Uiso R . P . 2 . .
H1531 H 0.3179 -0.3893 0.5516 0.1450 0.240(16) Uiso . . P . 3 . .
H1532 H 0.3625 -0.5131 0.5987 0.1450 0.240(16) Uiso . . P . 3 . .
H1533 H 0.3306 -0.3399 0.6304 0.1450 0.240(16) Uiso . . P . 3 . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.436(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . F2 . 1.629(5) yes
P1 . F3 . 1.586(5) yes
P1 . F4 . 1.567(4) yes
P1 . F5 . 1.590(4) yes
P1 . F6 . 1.586(4) yes
P1 . F7 . 1.574(4) yes
P8 . F9 . 1.597(3) yes
P8 . F10 . 1.585(3) yes
P8 . F11 . 1.598(3) yes
P8 . F12 . 1.601(3) yes
P8 . F13 . 1.595(3) yes
P8 . F14 . 1.576(3) yes
O15 . C16 . 1.363(7) yes
O15 . C49 . 1.407(7) yes
C16 . C17 . 1.389(8) yes
C16 . C21 . 1.396(7) yes
C17 . C18 . 1.372(8) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.388(8) yes
C18 . H181 . 0.913 no
C19 . C20 . 1.387(7) yes
C19 . H191 . 0.931 no
C20 . C21 . 1.362(7) yes
C20 . N22 . 1.451(6) yes
C21 . H211 . 0.930 no
N22 . C23 . 1.382(7) yes
N22 . C26 . 1.333(6) yes
C23 . C24 . 1.334(8) yes
C23 . H231 . 0.909 no
C24 . N25 . 1.379(7) yes
C24 . H241 . 0.928 no
N25 . C26 . 1.340(6) yes
N25 . C27 . 1.456(7) yes
C26 . H261 . 0.937 no
C27 . N28 . 1.461(7) yes
C27 . H272 . 0.956 no
C27 . H271 . 0.959 no
N28 . C29 . 1.378(7) yes
N28 . C32 . 1.322(7) yes
C29 . C30 . 1.338(9) yes
C29 . H291 . 0.918 no
C30 . N31 . 1.371(7) yes
C30 . H301 . 0.924 no
N31 . C32 . 1.322(7) yes
N31 . C33 . 1.432(14) yes
C32 . H321 . 0.921 no
C33 . C34 . 1.374 yes
C33 . C38 . 1.379 yes
C34 . C35 . 1.391 yes
C34 . H341 . 0.933 no
C35 . C36 . 1.385 yes
C35 . H351 . 0.933 no
C36 . C37 . 1.368 yes
C36 . H361 . 0.936 no
C37 . C38 . 1.397 yes
C37 . O39 . 1.492(17) yes
C38 . H381 . 0.927 no
O39 . C40 . 1.468(10) yes
C40 . C41 . 1.500(5) yes
C40 . H402 . 0.976 no
C40 . H401 . 0.972 no
C41 . O42 . 1.451(10) yes
C41 . H412 . 0.979 no
C41 . H411 . 0.975 no
O42 . C43 . 1.466(9) yes
C43 . C44 . 1.495(5) yes
C43 . H431 . 0.979 no
C43 . H432 . 0.972 no
C44 . C45 . 1.3503(11) yes
C44 . H441 . 0.934 no
C45 . C46 . 1.497(5) yes
C45 . H451 . 0.941 no
C46 . O47 . 1.444(9) yes
C46 . H461 . 0.969 no
C46 . H462 . 0.978 no
O47 . C48 . 1.470(9) yes
C48 . C49 . 1.487(5) yes
C48 . H481 . 0.968 no
C48 . H482 . 0.972 no
C49 . H492 . 0.969 no
C49 . H491 . 0.972 no
C133 . C134 . 1.374 yes
C133 . C138 . 1.383 yes
C134 . C135 . 1.385 yes
C134 . H1341 . 0.933 no
C135 . C136 . 1.385 yes
C135 . H1351 . 0.933 no
C136 . C137 . 1.374 yes
C136 . H1361 . 0.943 no
C137 . C138 . 1.387 yes
C137 . O139 . 1.34(2) yes
C138 . H1381 . 0.930 no
O139 . C140 . 1.462(10) yes
C140 . C141 . 1.495(5) yes
C140 . H1401 . 0.978 no
C140 . H1402 . 0.974 no
C141 . O142 . 1.464(10) yes
C141 . H1411 . 0.976 no
C141 . H1412 . 0.976 no
O142 . C143 . 1.458(10) yes
C143 . C144 . 1.491(5) yes
C143 . H1431 . 0.970 no
C143 . H1432 . 0.969 no
C144 . C145 . 1.3501(11) yes
C144 . H1441 . 0.932 no
C145 . C146 . 1.491(5) yes
C145 . H1451 . 0.935 no
C146 . O147 . 1.446(10) yes
C146 . H1462 . 0.977 no
C146 . H1461 . 0.978 no
O147 . C148 . 1.453(10) yes
C148 . C149 . 1.494(5) yes
C148 . H1481 . 0.976 no
C148 . H1482 . 0.972 no
C149 . H1492 . 0.968 no
C149 . H1491 . 0.970 no
C153 . C151 . 1.499(11) yes
C153 . H1531 . 1.008 no
C153 . H1532 . 0.969 no
C153 . H1533 . 0.988 no
C150 . C151 . 1.492(10) yes
C150 . H1503 . 1.001 no
C150 . H1502 . 0.954 no
C150 . H1501 . 0.940 no
O152 . C151 . 1.244(10) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 . P1 . F3 . 178.3(3) yes
F2 . P1 . F4 . 90.1(3) yes
F3 . P1 . F4 . 91.3(3) yes
F2 . P1 . F5 . 88.5(2) yes
F3 . P1 . F5 . 90.6(2) yes
F4 . P1 . F5 . 90.8(2) yes
F2 . P1 . F6 . 87.8(3) yes
F3 . P1 . F6 . 90.8(3) yes
F4 . P1 . F6 . 177.9(3) yes
F5 . P1 . F6 . 88.8(3) yes
F2 . P1 . F7 . 89.6(3) yes
F3 . P1 . F7 . 91.4(3) yes
F4 . P1 . F7 . 89.7(3) yes
F5 . P1 . F7 . 178.0(3) yes
F6 . P1 . F7 . 90.6(3) yes
F9 . P8 . F10 . 177.9(2) yes
F9 . P8 . F11 . 89.55(19) yes
F10 . P8 . F11 . 90.4(2) yes
F9 . P8 . F12 . 88.5(2) yes
F10 . P8 . F12 . 89.4(2) yes
F11 . P8 . F12 . 89.75(19) yes
F9 . P8 . F13 . 90.23(18) yes
F10 . P8 . F13 . 89.74(19) yes
F11 . P8 . F13 . 178.33(19) yes
F12 . P8 . F13 . 88.58(19) yes
F9 . P8 . F14 . 91.5(2) yes
F10 . P8 . F14 . 90.6(2) yes
F11 . P8 . F14 . 90.27(19) yes
F12 . P8 . F14 . 179.9(2) yes
F13 . P8 . F14 . 91.40(19) yes
C16 . O15 . C49 . 122.1(5) yes
O15 . C16 . C17 . 122.5(5) yes
O15 . C16 . C21 . 118.0(5) yes
C17 . C16 . C21 . 119.5(5) yes
C16 . C17 . C18 . 120.3(5) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 121.4(5) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 116.7(5) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 122.9 no
C19 . C20 . C21 . 123.7(5) yes
C19 . C20 . N22 . 118.7(5) yes
C21 . C20 . N22 . 117.5(5) yes
C16 . C21 . C20 . 118.3(5) yes
C16 . C21 . H211 . 120.0 no
C20 . C21 . H211 . 121.7 no
C20 . N22 . C23 . 126.7(4) yes
C20 . N22 . C26 . 124.3(4) yes
C23 . N22 . C26 . 109.0(4) yes
N22 . C23 . C24 . 107.3(5) yes
N22 . C23 . H231 . 125.8 no
C24 . C23 . H231 . 126.9 no
C23 . C24 . N25 . 107.3(5) yes
C23 . C24 . H241 . 126.2 no
N25 . C24 . H241 . 126.5 no
C24 . N25 . C26 . 108.9(4) yes
C24 . N25 . C27 . 127.4(5) yes
C26 . N25 . C27 . 123.7(5) yes
N25 . C26 . N22 . 107.5(4) yes
N25 . C26 . H261 . 126.1 no
N22 . C26 . H261 . 126.3 no
N25 . C27 . N28 . 110.2(4) yes
N25 . C27 . H272 . 109.2 no
N28 . C27 . H272 . 108.5 no
N25 . C27 . H271 . 109.0 no
N28 . C27 . H271 . 109.1 no
H272 . C27 . H271 . 110.8 no
C27 . N28 . C29 . 125.4(5) yes
C27 . N28 . C32 . 126.2(4) yes
C29 . N28 . C32 . 108.4(5) yes
N28 . C29 . C30 . 106.3(6) yes
N28 . C29 . H291 . 126.1 no
C30 . C29 . H291 . 127.7 no
C29 . C30 . N31 . 108.4(5) yes
C29 . C30 . H301 . 126.4 no
N31 . C30 . H301 . 125.1 no
C30 . N31 . C32 . 107.4(5) yes
C30 . N31 . C33 . 127.0(7) yes
C32 . N31 . C33 . 125.6(7) yes
N28 . C32 . N31 . 109.5(5) yes
N28 . C32 . H321 . 125.9 no
N31 . C32 . H321 . 124.6 no
N31 . C33 . C34 . 119.4(6) yes
N31 . C33 . C38 . 120.3(6) yes
C34 . C33 . C38 . 119.995 yes
C33 . C34 . C35 . 119.995 yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . C36 . 119.996 yes
C34 . C35 . H351 . 120.7 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C37 . 119.996 yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 119.995 yes
C36 . C37 . O39 . 127.3(5) yes
C38 . C37 . O39 . 112.7(5) yes
C37 . C38 . C33 . 119.995 yes
C37 . C38 . H381 . 120.3 no
C33 . C38 . H381 . 119.7 no
C37 . O39 . C40 . 109.52(5) yes
O39 . C40 . C41 . 109.51(5) yes
O39 . C40 . H402 . 108.2 no
C41 . C40 . H402 . 108.6 no
O39 . C40 . H401 . 111.0 no
C41 . C40 . H401 . 109.1 no
H402 . C40 . H401 . 110.5 no
C40 . C41 . O42 . 109.51(5) yes
C40 . C41 . H412 . 112.9 no
O42 . C41 . H412 . 109.1 no
C40 . C41 . H411 . 107.1 no
O42 . C41 . H411 . 108.1 no
H412 . C41 . H411 . 110.0 no
C41 . O42 . C43 . 109.51(5) yes
O42 . C43 . C44 . 109.51(5) yes
O42 . C43 . H431 . 107.7 no
C44 . C43 . H431 . 110.4 no
O42 . C43 . H432 . 107.5 no
C44 . C43 . H432 . 111.8 no
H431 . C43 . H432 . 109.9 no
C43 . C44 . C45 . 120.000(11) yes
C43 . C44 . H441 . 121.0 no
C45 . C44 . H441 . 118.0 no
C44 . C45 . C46 . 120.000(11) yes
C44 . C45 . H451 . 118.0 no
C46 . C45 . H451 . 120.9 no
C45 . C46 . O47 . 109.50(5) yes
C45 . C46 . H461 . 107.1 no
O47 . C46 . H461 . 101.6 no
C45 . C46 . H462 . 112.0 no
O47 . C46 . H462 . 115.8 no
H461 . C46 . H462 . 110.0 no
C46 . O47 . C48 . 109.51(5) yes
O47 . C48 . C49 . 109.50(5) yes
O47 . C48 . H481 . 109.0 no
C49 . C48 . H481 . 109.4 no
O47 . C48 . H482 . 108.8 no
C49 . C48 . H482 . 110.6 no
H481 . C48 . H482 . 109.5 no
C48 . C49 . O15 . 109.48(5) yes
C48 . C49 . H492 . 112.0 no
O15 . C49 . H492 . 108.4 no
C48 . C49 . H491 . 109.3 no
O15 . C49 . H491 . 109.4 no
H492 . C49 . H491 . 108.2 no
N31 . C133 . C134 . 120.5(8) yes
N31 . C133 . C138 . 118.3(8) yes
C134 . C133 . C138 . 119.994 yes
C133 . C134 . C135 . 119.995 yes
C133 . C134 . H1341 . 119.7 no
C135 . C134 . H1341 . 120.3 no
C134 . C135 . C136 . 119.983 yes
C134 . C135 . H1351 . 120.5 no
C136 . C135 . H1351 . 119.5 no
C135 . C136 . C137 . 119.939 yes
C135 . C136 . H1361 . 120.4 no
C137 . C136 . H1361 . 119.6 no
C136 . C137 . C138 . 119.946 yes
C136 . C137 . O139 . 120.7(7) yes
C138 . C137 . O139 . 119.3(7) yes
C137 . C138 . C133 . 119.988 yes
C137 . C138 . H1381 . 120.3 no
C133 . C138 . H1381 . 119.7 no
C137 . O139 . C140 . 109.50(5) yes
O139 . C140 . C141 . 109.50(5) yes
O139 . C140 . H1401 . 98.2 no
C141 . C140 . H1401 . 104.0 no
O139 . C140 . H1402 . 107.7 no
C141 . C140 . H1402 . 123.5 no
H1401 . C140 . H1402 . 111.0 no
C140 . C141 . O142 . 109.51(5) yes
C140 . C141 . H1411 . 101.9 no
O142 . C141 . H1411 . 118.2 no
C140 . C141 . H1412 . 100.8 no
O142 . C141 . H1412 . 114.1 no
H1411 . C141 . H1412 . 110.1 no
C141 . O142 . C143 . 109.50(5) yes
O142 . C143 . C144 . 109.50(5) yes
O142 . C143 . H1431 . 119.3 no
C144 . C143 . H1431 . 111.3 no
O142 . C143 . H1432 . 99.9 no
C144 . C143 . H1432 . 105.7 no
H1431 . C143 . H1432 . 109.8 no
C143 . C144 . C145 . 120.000(11) yes
C143 . C144 . H1441 . 115.5 no
C145 . C144 . H1441 . 117.9 no
C144 . C145 . C146 . 120.000(11) yes
C144 . C145 . H1451 . 117.9 no
C146 . C145 . H1451 . 115.5 no
C145 . C146 . O147 . 109.50(5) yes
C145 . C146 . H1462 . 108.8 no
O147 . C146 . H1462 . 117.8 no
C145 . C146 . H1461 . 106.0 no
O147 . C146 . H1461 . 104.3 no
H1462 . C146 . H1461 . 109.8 no
C146 . O147 . C148 . 109.51(5) yes
O147 . C148 . C149 . 109.50(5) yes
O147 . C148 . H1481 . 101.2 no
C149 . C148 . H1481 . 107.6 no
O147 . C148 . H1482 . 118.1 no
C149 . C148 . H1482 . 110.0 no
H1481 . C148 . H1482 . 109.7 no
C148 . C149 . O15 . 109.51(5) yes
C148 . C149 . H1492 . 106.6 no
O15 . C149 . H1492 . 109.7 no
C148 . C149 . H1491 . 111.4 no
O15 . C149 . H1491 . 109.8 no
H1492 . C149 . H1491 . 109.8 no
C151 . C153 . H1531 . 107.0 no
C151 . C153 . H1532 . 113.5 no
H1531 . C153 . H1532 . 108.0 no
C151 . C153 . H1533 . 111.7 no
H1531 . C153 . H1533 . 106.6 no
H1532 . C153 . H1533 . 109.7 no
C151 . C150 . H1503 . 102.9 no
C151 . C150 . H1502 . 106.7 no
H1503 . C150 . H1502 . 111.4 no
C151 . C150 . H1501 . 106.2 no
H1503 . C150 . H1501 . 112.1 no
H1502 . C150 . H1501 . 116.4 no
C153 . C151 . C150 . 120.000(9) yes
C153 . C151 . O152 . 120.000(9) yes
C150 . C151 . O152 . 120.000(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O152 . H432 . O42 . 129 1.06 1.99 2.784(18) yes
C43 . H432 . O152 . 174 0.97 1.06 2.032(18) yes
O152 . H432 . C44 . 142 1.06 2.06 2.974(18) yes
O152 . H432 . C143 . 158 1.06 2.51 3.513(18) yes
O152 . H432 . C145 . 141 1.06 2.43 3.325(18) yes
C43 . H432 . C151 . 136 0.97 1.90 2.686(18) yes
C46 . H462 . O152 1_565 148 0.98 2.45 3.318(18) yes
C49 . H492 . C136 4_555 133 0.97 2.18 2.932(18) yes
C49 . H492 . C137 4_555 170 0.97 2.23 3.183(18) yes
C49 . H492 . O139 4_555 153 0.97 2.46 3.349(18) yes
C140 . H1401 . C150 . 167 0.98 2.49 3.447(18) yes
C140 . H1402 . O47 4_554 147 0.97 1.99 2.862(18) yes
C140 . H1402 . C48 4_554 126 0.97 2.06 2.743(18) yes
C140 . H1402 . C49 4_554 123 0.97 2.17 2.825(18) yes
C140 . H1402 . O147 4_554 148 0.97 2.20 3.073(18) yes
C141 . H1411 . C43 2_656 177 0.98 2.51 3.490(18) yes
C141 . H1411 . O152 2_656 129 0.98 2.35 3.066(18) yes
C141 . H1412 . C144 2_666 121 0.98 2.42 3.040(18) yes
C41 . H1432 . C43 . 124 1.17 1.52 2.383(18) yes
C41 . H1432 . C44 . 128 1.17 2.08 2.954(18) yes
C41 . H1432 . C145 . 121 1.17 2.49 3.252(18) yes
C144 . H1441 . C141 2_666 125 0.93 2.41 3.040(18) yes
C146 . H1462 . C46 3_646 151 0.98 2.56 3.450(18) yes
C148 . H1482 . O152 1_565 159 0.97 1.77 2.700(18) yes
C148 . H1482 . C151 1_565 143 0.97 2.18 3.011(18) yes
C143 . H412 . C141 . 125 1.16 1.52 2.386(18) yes
C143 . H411 . O39 . 128 1.15 2.37 3.212(18) yes
O142 . H411 . C44 . 149 0.84 2.59 3.340(18) yes
O142 . H411 . C144 . 129 0.84 1.78 2.408(18) yes
C150 . H1503 . O39 1_545 164 1.00 1.95 2.926(18) yes
C36 . H1361 . O47 4_554 167 1.13 2.19 3.305(18) yes
C136 . H1361 . O47 4_554 140 0.94 2.19 2.972(18) yes
C36 . H1361 . O147 4_554 164 1.13 2.33 3.437(18) yes
C136 . H1361 . O147 4_554 139 0.94 2.33 3.104(18) yes
C153 . H1532 . C44 1_545 155 0.97 2.53 3.435(18) yes
C153 . H1533 . C149 1_545 131 0.99 1.36 2.141(18) yes
