# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1828538'
_audit_update_record             
;
2018-03-09 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_cell_length_a                   14.1176(3)
_cell_length_b                   22.1778(4)
_cell_length_c                   11.2310(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.0865(19)
_cell_angle_gamma                90
_cell_volume                     3462.05(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_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 0.0181 0.0091 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 0.0311 0.0180 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'
F 0.0727 0.0534 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'
P 0.2955 0.4335 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'
O 0.0492 0.0322 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'


_cell_formula_units_Z            2

# Given Formula = C56 H40 F24 N4 O7.50 P4 
# Dc =      1.41 Fooo =   1360.00 Mu =     20.51 M =    734.40
# Found Formula = C56 H40 F24 N4 P4 
# Dc =      1.29 FOOO =   1360.00 Mu =     19.19 M =    674.40

_chemical_formula_sum            'C56 H40 F24 N4 P4'
_chemical_formula_moiety         'C56 H40 N4, 4(F6 P) [+ solvent] '
_chemical_compound_source        ?
_chemical_formula_weight         1348.81


_cell_measurement_reflns_used    6661
_cell_measurement_theta_min      9
_cell_measurement_theta_max      71
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.045
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.919

# Sheldrick geometric approximatio 0.87 0.92 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            6661
_reflns_number_total             6661
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6661 
# Theoretical number of reflections is about 13437 


_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         71.242
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        69.817
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.48
_refine_diff_density_max         0.61


# 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         4977
_refine_ls_number_restraints     0
_refine_ls_number_parameters     397
_oxford_refine_ls_R_factor_ref   0.0728
_refine_ls_wR_factor_ref         0.0830
_refine_ls_goodness_of_fit_ref   0.9403
_refine_ls_shift/su_max          0.0002634
_refine_ls_shift/su_mean         0.0000196


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6635
_refine_ls_R_factor_all          0.0883
_refine_ls_wR_factor_all         0.0895

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5355
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_gt          0.0847

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 27.2 27.9 24.9 9.28 
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
_atom_site_attached_hydrogens
P1 P 0.26518(6) 0.47783(4) 0.39837(7) 0.0403 1.0000 Uani . . . . . .
P8 P 0.56974(6) 0.32859(3) -0.14509(8) 0.0441 1.0000 Uani . . . . . .
N15 N 0.26001(15) -0.17574(9) -0.0034(2) 0.0317 1.0000 Uani . . . . . .
N28 N 0.62291(17) -0.05656(10) 0.4307(2) 0.0338 1.0000 Uani . . . . . .
F2 F 0.3058(2) 0.52999(9) 0.3236(2) 0.0732 1.0000 Uani . . . . . .
F3 F 0.2226(2) 0.42715(11) 0.4705(3) 0.0875 1.0000 Uani . . . . . .
F4 F 0.23746(16) 0.52774(9) 0.4897(2) 0.0571 1.0000 Uani . . . . . .
F5 F 0.2908(2) 0.42921(9) 0.3044(2) 0.0710 1.0000 Uani . . . . . .
F6 F 0.1630(2) 0.48796(18) 0.3167(3) 0.1064 1.0000 Uani . . . . . .
F7 F 0.36781(19) 0.47160(14) 0.4767(3) 0.0903 1.0000 Uani . . . . . .
F9 F 0.5908(2) 0.38051(10) -0.0458(2) 0.0786 1.0000 Uani . . . . . .
F10 F 0.67859(16) 0.32577(14) -0.1607(2) 0.0785 1.0000 Uani . . . . . .
F11 F 0.58838(18) 0.27918(10) -0.0415(2) 0.0673 1.0000 Uani . . . . . .
F12 F 0.45886(17) 0.32995(12) -0.1338(3) 0.0768 1.0000 Uani . . . . . .
F13 F 0.54670(17) 0.27758(10) -0.2459(2) 0.0655 1.0000 Uani . . . . . .
F14 F 0.5485(2) 0.37864(10) -0.2501(2) 0.0766 1.0000 Uani . . . . . .
C16 C 0.81540(19) 0.19851(12) 0.0972(3) 0.0317 1.0000 Uani . . . . . .
C17 C 0.8480(2) 0.25724(13) 0.0899(3) 0.0380 1.0000 Uani . . . . . .
C18 C 0.9190(2) 0.27743(13) 0.1804(3) 0.0430 1.0000 Uani . . . . . .
C19 C 0.9552(2) 0.24074(13) 0.2768(3) 0.0394 1.0000 Uani . . . . . .
C20 C 0.92153(18) 0.18197(12) 0.2854(3) 0.0316 1.0000 Uani . . . . . .
C21 C 0.85150(19) 0.16087(11) 0.1913(3) 0.0316 1.0000 Uani . . . . . .
C22 C 0.95431(19) 0.14286(11) 0.3912(3) 0.0327 1.0000 Uani . . . . . .
C23 C 0.88821(17) 0.10447(11) 0.4312(2) 0.0290 1.0000 Uani . . . . . .
C24 C 0.9131(2) 0.06857(11) 0.5328(2) 0.0329 1.0000 Uani . . . . . .
C25 C 0.8385(2) 0.02946(12) 0.5727(2) 0.0348 1.0000 Uani . . . . . .
C26 C 0.7666(2) 0.00432(12) 0.4850(2) 0.0306 1.0000 Uani . . . . . .
C27 C 0.6974(2) -0.03145(13) 0.5227(3) 0.0369 1.0000 Uani . . . . . .
C29 C 0.5707(2) -0.01978(12) 0.3482(3) 0.0391 1.0000 Uani . . . . . .
C30 C 0.5003(2) -0.04230(13) 0.2621(3) 0.0400 1.0000 Uani . . . . . .
C31 C 0.47959(19) -0.10391(12) 0.2600(2) 0.0324 1.0000 Uani . . . . . .
C32 C 0.40285(19) -0.12899(12) 0.1679(3) 0.0324 1.0000 Uani . . . . . .
C33 C 0.3261(2) -0.16092(13) 0.2021(3) 0.0362 1.0000 Uani . . . . . .
C34 C 0.2552(2) -0.18288(13) 0.1138(3) 0.0341 1.0000 Uani . . . . . .
C35 C 0.40555(19) -0.12194(13) 0.0475(3) 0.0365 1.0000 Uani . . . . . .
C36 C 0.33445(19) -0.14624(13) -0.0384(2) 0.0335 1.0000 Uani . . . . . .
C37 C 0.5345(2) -0.14083(12) 0.3457(3) 0.0365 1.0000 Uani . . . . . .
C38 C 0.6071(2) -0.11676(13) 0.4287(3) 0.0368 1.0000 Uani . . . . . .
C39 C 0.6952(3) -0.04342(17) 0.6416(3) 0.0549 1.0000 Uani . . . . . .
C40 C 0.7660(3) -0.01775(19) 0.7281(3) 0.0649 1.0000 Uani . . . . . .
C41 C 0.8358(3) 0.01870(17) 0.6924(3) 0.0580 1.0000 Uani . . . . . .
C42 C 1.0075(2) 0.07048(13) 0.5956(2) 0.0379 1.0000 Uani . . . . . .
C43 C 1.0740(2) 0.10827(14) 0.5575(3) 0.0443 1.0000 Uani . . . . . .
C44 C 1.0484(2) 0.14453(13) 0.4565(3) 0.0388 1.0000 Uani . . . . . .
H171 H 0.8218 0.2827 0.0243 0.0457 1.0000 Uiso . . . . . .
H181 H 0.9435 0.3171 0.1767 0.0516 1.0000 Uiso . . . . . .
H191 H 1.0041 0.2558 0.3387 0.0473 1.0000 Uiso . . . . . .
H211 H 0.8289 0.1206 0.1923 0.0379 1.0000 Uiso . . . . . .
H231 H 0.8242 0.1029 0.3875 0.0348 1.0000 Uiso . . . . . .
H261 H 0.7654 0.0117 0.4014 0.0367 1.0000 Uiso . . . . . .
H291 H 0.5835 0.0223 0.3507 0.0470 1.0000 Uiso . . . . . .
H301 H 0.4650 -0.0162 0.2034 0.0480 1.0000 Uiso . . . . . .
H331 H 0.3234 -0.1672 0.2851 0.0434 1.0000 Uiso . . . . . .
H341 H 0.2019 -0.2035 0.1359 0.0410 1.0000 Uiso . . . . . .
H351 H 0.4568 -0.1001 0.0232 0.0438 1.0000 Uiso . . . . . .
H361 H 0.3376 -0.1423 -0.1218 0.0401 1.0000 Uiso . . . . . .
H371 H 0.5216 -0.1828 0.3465 0.0438 1.0000 Uiso . . . . . .
H381 H 0.6463 -0.1423 0.4849 0.0441 1.0000 Uiso . . . . . .
H391 H 0.6468 -0.0685 0.6643 0.0658 1.0000 Uiso . . . . . .
H401 H 0.7666 -0.0251 0.8116 0.0779 1.0000 Uiso . . . . . .
H411 H 0.8830 0.0367 0.7524 0.0696 1.0000 Uiso . . . . . .
H421 H 1.0262 0.0457 0.6647 0.0454 1.0000 Uiso . . . . . .
H431 H 1.1380 0.1094 0.6011 0.0532 1.0000 Uiso . . . . . .
H441 H 1.0947 0.1705 0.4315 0.0465 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.688(8)
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 . 1.594(2) yes
P1 . F3 . 1.566(2) yes
P1 . F4 . 1.603(2) yes
P1 . F5 . 1.595(2) yes
P1 . F6 . 1.584(3) yes
P1 . F7 . 1.564(3) yes
P8 . F9 . 1.594(2) yes
P8 . F10 . 1.578(2) yes
P8 . F11 . 1.587(2) yes
P8 . F12 . 1.593(2) yes
P8 . F13 . 1.594(2) yes
P8 . F14 . 1.609(2) yes
N15 . C16 2_655 1.451(4) yes
N15 . C34 . 1.339(4) yes
N15 . C36 . 1.353(3) yes
N28 . C27 . 1.451(4) yes
N28 . C29 . 1.351(4) yes
N28 . C38 . 1.353(4) yes
C16 . C17 . 1.388(4) yes
C16 . C21 . 1.373(4) yes
C17 . C18 . 1.372(5) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.379(5) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.397(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.396(4) yes
C20 . C22 . 1.478(4) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.395(4) yes
C22 . C44 . 1.401(4) yes
C23 . C24 . 1.385(4) yes
C23 . H231 . 0.950 no
C24 . C25 . 1.491(4) yes
C24 . C42 . 1.396(4) yes
C25 . C26 . 1.401(4) yes
C25 . C41 . 1.372(5) yes
C26 . C27 . 1.381(4) yes
C26 . H261 . 0.950 no
C27 . C39 . 1.368(4) yes
C29 . C30 . 1.355(5) yes
C29 . H291 . 0.950 no
C30 . C31 . 1.397(4) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.470(4) yes
C31 . C37 . 1.392(4) yes
C32 . C33 . 1.403(4) yes
C32 . C35 . 1.368(4) yes
C33 . C34 . 1.370(4) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.950 no
C35 . C36 . 1.375(4) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.367(4) yes
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C39 . C40 . 1.388(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.387(5) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C42 . C43 . 1.380(5) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.386(5) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 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 . 178.53(18) yes
F2 . P1 . F4 . 89.23(11) yes
F3 . P1 . F4 . 90.32(13) yes
F2 . P1 . F5 . 89.87(12) yes
F3 . P1 . F5 . 90.55(12) yes
F4 . P1 . F5 . 178.33(14) yes
F2 . P1 . F6 . 88.12(19) yes
F3 . P1 . F6 . 90.5(2) yes
F4 . P1 . F6 . 88.46(16) yes
F5 . P1 . F6 . 90.11(17) yes
F2 . P1 . F7 . 88.69(17) yes
F3 . P1 . F7 . 92.71(19) yes
F4 . P1 . F7 . 90.40(15) yes
F5 . P1 . F7 . 90.98(16) yes
F6 . P1 . F7 . 176.6(2) yes
F9 . P8 . F10 . 92.29(16) yes
F9 . P8 . F11 . 89.95(14) yes
F10 . P8 . F11 . 90.82(14) yes
F9 . P8 . F12 . 89.79(15) yes
F10 . P8 . F12 . 177.86(16) yes
F11 . P8 . F12 . 89.65(14) yes
F9 . P8 . F13 . 178.69(15) yes
F10 . P8 . F13 . 88.55(14) yes
F11 . P8 . F13 . 91.04(14) yes
F12 . P8 . F13 . 89.36(14) yes
F9 . P8 . F14 . 90.14(14) yes
F10 . P8 . F14 . 90.36(16) yes
F11 . P8 . F14 . 178.81(15) yes
F12 . P8 . F14 . 89.17(15) yes
F13 . P8 . F14 . 88.85(14) yes
C16 2_655 N15 . C34 . 121.0(2) yes
C16 2_655 N15 . C36 . 117.8(2) yes
C34 . N15 . C36 . 121.2(2) yes
C27 . N28 . C29 . 119.8(2) yes
C27 . N28 . C38 . 119.2(2) yes
C29 . N28 . C38 . 121.0(3) yes
N15 2_655 C16 . C17 . 119.5(3) yes
N15 2_655 C16 . C21 . 118.3(2) yes
C17 . C16 . C21 . 122.2(3) yes
C16 . C17 . C18 . 118.0(3) yes
C16 . C17 . H171 . 121.0 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 120.8(3) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 121.4(3) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 119.3 no
C19 . C20 . C21 . 117.7(3) yes
C19 . C20 . C22 . 122.7(3) yes
C21 . C20 . C22 . 119.5(2) yes
C20 . C21 . C16 . 119.8(2) yes
C20 . C21 . H211 . 120.1 no
C16 . C21 . H211 . 120.1 no
C20 . C22 . C23 . 119.0(2) yes
C20 . C22 . C44 . 122.7(2) yes
C23 . C22 . C44 . 118.3(3) yes
C22 . C23 . C24 . 122.0(2) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 119.0 no
C23 . C24 . C25 . 119.4(2) yes
C23 . C24 . C42 . 118.7(3) yes
C25 . C24 . C42 . 121.9(3) yes
C24 . C25 . C26 . 118.9(2) yes
C24 . C25 . C41 . 122.5(3) yes
C26 . C25 . C41 . 118.6(3) yes
C25 . C26 . C27 . 118.5(2) yes
C25 . C26 . H261 . 120.7 no
C27 . C26 . H261 . 120.7 no
N28 . C27 . C26 . 117.8(2) yes
N28 . C27 . C39 . 118.9(3) yes
C26 . C27 . C39 . 123.3(3) yes
N28 . C29 . C30 . 120.7(3) yes
N28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.7 no
C29 . C30 . C31 . 119.9(3) yes
C29 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.6(3) yes
C30 . C31 . C37 . 118.3(3) yes
C32 . C31 . C37 . 121.1(2) yes
C31 . C32 . C33 . 120.5(3) yes
C31 . C32 . C35 . 120.5(2) yes
C33 . C32 . C35 . 119.0(3) yes
C32 . C33 . C34 . 118.8(3) yes
C32 . C33 . H331 . 120.6 no
C34 . C33 . H331 . 120.6 no
C33 . C34 . N15 . 120.9(2) yes
C33 . C34 . H341 . 119.6 no
N15 . C34 . H341 . 119.6 no
C32 . C35 . C36 . 120.4(2) yes
C32 . C35 . H351 . 119.8 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . N15 . 119.6(3) yes
C35 . C36 . H361 . 120.2 no
N15 . C36 . H361 . 120.2 no
C31 . C37 . C38 . 120.1(2) yes
C31 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . N28 . 119.9(3) yes
C37 . C38 . H381 . 120.1 no
N28 . C38 . H381 . 120.1 no
C27 . C39 . C40 . 117.9(3) yes
C27 . C39 . H391 . 121.1 no
C40 . C39 . H391 . 121.1 no
C39 . C40 . C41 . 119.8(3) yes
C39 . C40 . H401 . 120.1 no
C41 . C40 . H401 . 120.1 no
C40 . C41 . C25 . 121.9(3) yes
C40 . C41 . H411 . 119.0 no
C25 . C41 . H411 . 119.0 no
C24 . C42 . C43 . 120.2(3) yes
C24 . C42 . H421 . 119.9 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.8(3) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.6 no
C22 . C44 . C43 . 120.0(3) yes
C22 . C44 . H441 . 120.0 no
C43 . C44 . H441 . 120.0 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/05/16 at 16:08:24
#
#LIST     12                                                                    
FULL P(1, X'S, U'S) UNTIL C(44) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/05/16 at 16:08:24
#
#LIST     16                                                                    
DIST 1.1, 0.01 = N(45) TO C(460) 
CONT N(45) TO C(461) 
DIST 1.54, 0.01 = C(460) TO C(70) 
CONT C(461) TO C(71), C(1) TO C(2), C(3) TO C(4) 
DIST 1.39, 0.01 = O(1) TO C(1), O(1) TO C(3) 
END                                                                             
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.001 -0.022 911 233 ' '
_platon_squeeze_details          
;
# In the voids, solvent corresponds to (CH3CN)2 + (Et2O)2 per moeity formula
;
