# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_I_18_16_PF6
_database_code_depnum_ccdc_archive 'CCDC 2127227'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT094_I_18_16_PF6         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.30 Report
RESPONSE: There was a large 
peak of residual electron 
density (Q1) 0.94 Angstroms 
from atom C14 which could not 
be accounted for by disorder or 
an appropriate twin law, and was 
therefore left unassigned. 
However, the identity of the 
complex was clearly established 
without issue.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H15 I N5, F6 P'
_chemical_formula_sum            'C10 H15 F6 I N5 P'
_chemical_formula_weight         477.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   10.7960(3)
_cell_length_b                   20.9622(5)
_cell_length_c                   14.3983(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3258.45(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5945
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      74.7910
_cell_measurement_theta_min      4.1890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.024
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -14 0 0.0164
-1 14 0 0.0010
-7 -3 0 0.0714
7 3 1 0.0736
0 0 9 0.0883
0 0 -9 0.0773

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.7250 -13.5121 0.4542 -0.0785 0.9969 -0.0090
-0.7250 13.5121 -0.4542 0.0785 -0.9969 0.0090
-6.8507 -2.8496 -0.1404 0.9719 0.1800 -0.1518
6.7689 2.8927 1.3709 -0.9437 -0.1747 0.2808
-0.3389 0.4442 9.3369 0.1735 0.0330 0.9843
0.3389 -0.4442 -9.3369 -0.1735 -0.0330 -0.9843

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.124
_diffrn_reflns_theta_min         4.218
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -8.00   1.00    1.00    --  -41.65 125.00   0.00   60
  2  ω   -119.00  -6.00   1.00    1.00    --  -41.65 -19.00 -90.00  113
  3  ω     60.00  95.00   1.00    1.00    --   41.65-125.00-120.00   35
  4  ω    105.00 163.00   1.00    5.00    --  112.00  77.00-120.00   58
  5  ω    117.00 178.00   1.00    5.00    --  112.00  77.00  30.00   61
  6  ω     56.00  98.00   1.00    5.00    --  112.00-111.00  90.00   42
  7  ω     29.00 104.00   1.00    5.00    --  112.00 -94.00   0.00   75
  8  ω     55.00 108.00   1.00    5.00    --  112.00-111.00 -30.00   53
  9  ω     40.00 138.00   1.00    5.00    --  112.00 -45.00  60.00   98
 10  ω    117.00 177.00   1.00    5.00    --  112.00  77.00   0.00   60
 11  ω      8.00  60.00   1.00    1.00    --   42.15 -77.00 -60.00   52
 12  ω    107.00 144.00   1.00    5.00    --  112.00 178.00 -30.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1415870000
_diffrn_orient_matrix_UB_12      -0.0013367000
_diffrn_orient_matrix_UB_13      0.0135050000
_diffrn_orient_matrix_UB_21      0.0040766000
_diffrn_orient_matrix_UB_22      -0.0733169000
_diffrn_orient_matrix_UB_23      0.0071678000
_diffrn_orient_matrix_UB_31      0.0178379000
_diffrn_orient_matrix_UB_32      0.0051802000
_diffrn_orient_matrix_UB_33      0.1058196000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4184
_reflns_number_total             4634
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.230
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.182(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+2.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.818(17)
 0.182(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N33-C36
 1.45 with sigma of 0.01
4. Rigid body (RIGU) restrains
 N31, N32, N33, C34, C35, C36
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C14(H14), C15(H15), C22(H22), C23(H23),
 C25(H25), C26(H26), C34(H34), C35(H35)
5.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32632(6) 0.38252(3) 0.61763(5) 0.03139(19) Uani 1 1 d . . . . .
I2 I 0.40223(6) 0.11701(2) 0.37101(6) 0.0328(2) Uani 1 1 d . . . . .
P101 P 0.4522(2) 0.65539(12) 0.3814(2) 0.0288(5) Uani 1 1 d . . . . .
P111 P 0.2889(3) 0.83675(13) 0.6298(2) 0.0362(6) Uani 1 1 d . . . . .
F102 F 0.3573(8) 0.6110(4) 0.4361(6) 0.0427(17) Uani 1 1 d . . . . .
F103 F 0.4742(10) 0.6964(5) 0.4724(6) 0.062(2) Uani 1 1 d . . . . .
F104 F 0.5463(7) 0.7005(4) 0.3258(7) 0.0498(19) Uani 1 1 d . . . . .
F105 F 0.4307(12) 0.6131(4) 0.2904(7) 0.062(3) Uani 1 1 d . . . . .
F106 F 0.5620(8) 0.6091(4) 0.4104(9) 0.064(3) Uani 1 1 d . . . . .
F107 F 0.3428(7) 0.7020(4) 0.3522(9) 0.059(3) Uani 1 1 d . . . . .
F112 F 0.3871(8) 0.7809(5) 0.6272(14) 0.101(5) Uani 1 1 d . . . . .
F113 F 0.2009(10) 0.7955(4) 0.6924(9) 0.073(3) Uani 1 1 d . . . . .
F114 F 0.1918(9) 0.8930(4) 0.6343(14) 0.097(5) Uani 1 1 d . . . . .
F115 F 0.3806(10) 0.8786(5) 0.5672(8) 0.063(3) Uani 1 1 d . . . . .
F116 F 0.2256(14) 0.8070(8) 0.5428(8) 0.101(5) Uani 1 1 d . . . . .
F117 F 0.3590(13) 0.8657(7) 0.7174(9) 0.085(4) Uani 1 1 d . . . . .
N1 N 0.3080(9) 0.2798(4) 0.6128(10) 0.0330(19) Uani 1 1 d . . . . .
N7 N 0.2742(8) 0.0820(4) 0.6205(10) 0.0346(19) Uani 1 1 d . . . . .
N11 N 0.3558(8) 0.4929(4) 0.6272(9) 0.0337(19) Uani 1 1 d . U . . .
N12 N 0.2636(9) 0.5341(4) 0.6220(10) 0.0327(16) Uani 1 1 d . U . . .
N13 N 0.3126(10) 0.5912(5) 0.6332(10) 0.041(3) Uani 1 1 d . U . . .
N21 N 0.4248(8) 0.2207(4) 0.3687(10) 0.0350(19) Uani 1 1 d . . . . .
N27 N 0.4589(8) 0.4170(4) 0.3724(9) 0.0349(19) Uani 1 1 d . . . . .
N31 N 0.3711(8) 0.0068(4) 0.3731(10) 0.0357(17) Uani 1 1 d . U . . .
N32 N 0.4629(9) -0.0349(4) 0.3697(9) 0.0378(19) Uani 1 1 d . U . . .
N33 N 0.4092(9) -0.0911(4) 0.3722(11) 0.0361(17) Uani 1 1 d D U . . .
C2 C 0.1971(11) 0.2499(5) 0.6033(9) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.1270 0.2749 0.5948 0.042 Uiso 1 1 calc R . . . .
C3 C 0.1823(11) 0.1849(6) 0.6054(9) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.1041 0.1670 0.5979 0.042 Uiso 1 1 calc R . . . .
C4 C 0.2873(10) 0.1450(5) 0.6192(10) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.4011(10) 0.1767(5) 0.6278(11) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.4731 0.1529 0.6354 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4083(10) 0.2411(5) 0.6253(11) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.4856 0.2600 0.6324 0.043 Uiso 1 1 calc R . . . .
C8 C 0.1544(11) 0.0508(6) 0.6070(11) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.1262 0.0582 0.5447 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.0954 0.0679 0.6501 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.1631 0.0057 0.6171 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.3850(11) 0.0403(5) 0.6297(13) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.4522 0.0581 0.5945 0.064 Uiso 1 1 calc GR . . . .
H9B H 0.3660 -0.0015 0.6067 0.064 Uiso 1 1 calc GR . . . .
H9C H 0.4084 0.0375 0.6939 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.4359(13) 0.5881(6) 0.6434(10) 0.045(3) Uani 1 1 d . U . . .
H14 H 0.4911 0.6217 0.6518 0.054 Uiso 1 1 calc R . . . .
C15 C 0.4618(12) 0.5246(6) 0.6388(10) 0.042(3) Uani 1 1 d . U . . .
H15 H 0.5402 0.5064 0.6429 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2397(14) 0.6479(6) 0.6263(13) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.2643 0.6715 0.5723 0.072 Uiso 1 1 calc GR . . . .
H16B H 0.2522 0.6736 0.6807 0.072 Uiso 1 1 calc GR . . . .
H16C H 0.1538 0.6366 0.6214 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.5347(10) 0.2487(5) 0.3826(12) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.6032 0.2226 0.3923 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5525(11) 0.3136(5) 0.3835(11) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.6311 0.3309 0.3916 0.047 Uiso 1 1 calc R . . . .
C24 C 0.4464(10) 0.3541(5) 0.3717(11) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.3333(10) 0.3226(5) 0.3577(10) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.2620 0.3467 0.3493 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3245(10) 0.2579(5) 0.3559(10) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.2478 0.2389 0.3456 0.041 Uiso 1 1 calc R . . . .
C28 C 0.5765(12) 0.4476(6) 0.3905(12) 0.048(4) Uani 1 1 d . . . . .
H28A H 0.6102 0.4317 0.4477 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.5646 0.4929 0.3953 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.6328 0.4386 0.3406 0.072 Uiso 1 1 calc GR . . . .
C29 C 0.3490(10) 0.4579(5) 0.3603(12) 0.037(3) Uani 1 1 d . . . . .
H29A H 0.3020 0.4433 0.3078 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.3748 0.5011 0.3500 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.2985 0.4558 0.4151 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.2877(12) -0.0865(6) 0.3742(13) 0.047(3) Uani 1 1 d . U . . .
H34 H 0.2312 -0.1200 0.3753 0.056 Uiso 1 1 calc R . . . .
C35 C 0.2619(12) -0.0249(5) 0.3741(13) 0.043(2) Uani 1 1 d . U . . .
H35 H 0.1833 -0.0067 0.3746 0.052 Uiso 1 1 calc R . . . .
C36 C 0.4832(11) -0.1467(5) 0.3699(10) 0.045(2) Uani 1 1 d D U . . .
H36A H 0.5570 -0.1384 0.3347 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.4376 -0.1807 0.3412 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.5052 -0.1586 0.4321 0.067 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.163(8) . ?
I1 N11 2.339(8) . ?
I2 N21 2.188(8) . ?
I2 N31 2.334(8) . ?
P101 F102 1.593(8) . ?
P101 F103 1.584(8) . ?
P101 F104 1.601(7) . ?
P101 F105 1.598(10) . ?
P101 F106 1.587(8) . ?
P101 F107 1.590(8) . ?
P111 F112 1.579(10) . ?
P111 F113 1.569(9) . ?
P111 F114 1.579(9) . ?
P111 F115 1.601(10) . ?
P111 F116 1.558(11) . ?
P111 F117 1.591(11) . ?
N1 C2 1.359(15) . ?
N1 C6 1.364(14) . ?
N7 C4 1.329(14) . ?
N7 C8 1.462(14) . ?
N7 C9 1.487(13) . ?
N11 N12 1.320(13) . ?
N11 C15 1.334(16) . ?
N12 N13 1.318(12) . ?
N13 C14 1.340(18) . ?
N13 C16 1.429(17) . ?
N21 C22 1.339(15) . ?
N21 C26 1.347(14) . ?
N27 C24 1.327(14) . ?
N27 C28 1.446(14) . ?
N27 C29 1.474(13) . ?
N31 N32 1.323(13) . ?
N31 C35 1.354(15) . ?
N32 N33 1.314(11) . ?
N33 C34 1.316(16) . ?
N33 C36 1.413(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(16) . ?
C4 C5 1.402(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(14) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.363(18) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.374(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.436(14) . ?
C24 C25 1.402(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(15) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.322(16) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 I1 N11 177.0(4) . . ?
N21 I2 N31 178.1(3) . . ?
F102 P101 F104 179.3(5) . . ?
F102 P101 F105 89.3(5) . . ?
F103 P101 F102 90.3(5) . . ?
F103 P101 F104 89.9(5) . . ?
F103 P101 F105 179.2(6) . . ?
F103 P101 F106 90.1(6) . . ?
F103 P101 F107 89.8(6) . . ?
F105 P101 F104 90.6(5) . . ?
F106 P101 F102 89.7(5) . . ?
F106 P101 F104 91.1(5) . . ?
F106 P101 F105 89.2(7) . . ?
F106 P101 F107 179.7(5) . . ?
F107 P101 F102 90.6(5) . . ?
F107 P101 F104 88.7(5) . . ?
F107 P101 F105 90.9(6) . . ?
F112 P111 F115 88.7(6) . . ?
F112 P111 F117 89.0(9) . . ?
F113 P111 F112 90.7(6) . . ?
F113 P111 F114 89.2(7) . . ?
F113 P111 F115 179.0(7) . . ?
F113 P111 F117 92.5(7) . . ?
F114 P111 F112 178.9(10) . . ?
F114 P111 F115 91.4(7) . . ?
F114 P111 F117 89.9(8) . . ?
F116 P111 F112 88.8(9) . . ?
F116 P111 F113 88.6(7) . . ?
F116 P111 F114 92.3(9) . . ?
F116 P111 F115 92.2(7) . . ?
F116 P111 F117 177.5(9) . . ?
F117 P111 F115 86.7(7) . . ?
C2 N1 I1 122.9(7) . . ?
C2 N1 C6 116.0(8) . . ?
C6 N1 I1 121.0(7) . . ?
C4 N7 C8 122.4(9) . . ?
C4 N7 C9 120.0(9) . . ?
C8 N7 C9 117.5(8) . . ?
N12 N11 I1 122.8(6) . . ?
N12 N11 C15 109.1(9) . . ?
C15 N11 I1 128.1(8) . . ?
N13 N12 N11 106.5(9) . . ?
N12 N13 C14 111.6(10) . . ?
N12 N13 C16 121.7(12) . . ?
C14 N13 C16 126.5(11) . . ?
C22 N21 I2 122.1(7) . . ?
C22 N21 C26 118.7(8) . . ?
C26 N21 I2 119.1(7) . . ?
C24 N27 C28 122.1(9) . . ?
C24 N27 C29 119.7(9) . . ?
C28 N27 C29 118.1(9) . . ?
N32 N31 I2 123.1(7) . . ?
N32 N31 C35 109.2(8) . . ?
C35 N31 I2 127.7(7) . . ?
N33 N32 N31 105.1(9) . . ?
N32 N33 C34 112.1(9) . . ?
N32 N33 C36 119.3(10) . . ?
C34 N33 C36 128.6(9) . . ?
N1 C2 H2 118.0 . . ?
N1 C2 C3 124.0(10) . . ?
C3 C2 H2 118.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(11) . . ?
C4 C3 H3 120.2 . . ?
N7 C4 C3 120.1(10) . . ?
N7 C4 C5 124.3(9) . . ?
C5 C4 C3 115.6(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 H5 119.3 . . ?
N1 C6 H6 118.3 . . ?
C5 C6 N1 123.5(10) . . ?
C5 C6 H6 118.3 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N13 C14 H14 127.9 . . ?
N13 C14 C15 104.2(11) . . ?
C15 C14 H14 127.9 . . ?
N11 C15 C14 108.5(11) . . ?
N11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N21 C22 H22 118.0 . . ?
N21 C22 C23 124.0(10) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(11) . . ?
C24 C23 H23 120.9 . . ?
N27 C24 C23 120.4(10) . . ?
N27 C24 C25 123.9(9) . . ?
C25 C24 C23 115.7(10) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(10) . . ?
C26 C25 H25 118.9 . . ?
N21 C26 C25 121.2(10) . . ?
N21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N27 C29 H29A 109.5 . . ?
N27 C29 H29B 109.5 . . ?
N27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N33 C34 H34 126.9 . . ?
N33 C34 C35 106.3(10) . . ?
C35 C34 H34 126.9 . . ?
N31 C35 H35 126.3 . . ?
C34 C35 N31 107.3(11) . . ?
C34 C35 H35 126.3 . . ?
N33 C36 H36A 109.5 . . ?
N33 C36 H36B 109.5 . . ?
N33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?


_ins_header                      
;
TITL OHA311-1_numabs_ana in Pca2(1) 
REM Pca2(1) (#29, found as Pb2(1)a in a-cb setting)
CELL 1.54184  10.796005  20.962167  14.398289  90.0000  90.0000  90.0000
ZERR    8.00   0.000260   0.000512   0.000348   0.0000   0.0000   0.0000
LATT -1
SYMM -x,-y, z+1/2 
SYMM  x+1/2,-y, z 
SYMM -x+1/2, y, z+1/2 
SFAC C H N F P I
UNIT 80.00 120.00 40.00 48.00 8.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.371
_oxdiff_exptl_absorpt_empirical_full_min 0.765
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.818(17)
2 0.182(17)
####################################################################### 
# 
# 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_I_23-2_PF6
_database_code_depnum_ccdc_archive 'CCDC 2127228'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_STRVA01_I_23-2_PF6          
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: This checkcif alert is 
irrelevant, as the structure was 
refined an as inversion twin.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 I N4, F6 P'
_chemical_formula_sum            'C12 H24 F6 I N4 P'
_chemical_formula_weight         496.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.34070(10)
_cell_length_b                   17.5114(3)
_cell_length_c                   20.2383(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3664.75(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10325
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      76.5100
_cell_measurement_theta_min      2.5130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.140
_exptl_absorpt_correction_T_max  0.37192
_exptl_absorpt_correction_T_min  0.29631
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 11 1 0.0180
-1 6 -11 0.0472
1 9 -8 0.0573
6 -4 -6 0.0998
1 -7 -10 0.0512
0 -6 -11 0.0485
-4 -6 -8 0.1108
1 -11 -3 0.0344
0 -11 3 0.0334
1 -9 8 0.0223
2 0 12 0.0683
-3 -1 12 0.0596
0 0 -13 0.0498
0 0 13 0.0448
-6 -2 5 0.1049
6 2 -5 0.1039
-1 -8 9 0.0391
0 -10 -5 0.0441
6 -2 6 0.1089

_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.054
_exptl_crystal_size_rad          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1715 11.1749 0.6864 0.1822 -0.9832 0.0090
-1.0001 5.9994 -11.0011 -0.1625 -0.5478 -0.8223
0.9998 8.9994 -8.0010 -0.3580 -0.8036 -0.4960
6.0005 -3.9997 -5.9985 -0.9988 0.3500 -0.1127
1.0006 -6.9999 -9.9992 -0.4137 0.5999 -0.6708
0.0005 -6.0000 -10.9996 -0.3021 0.5089 -0.7934
-3.9997 -6.0001 -8.0003 0.3362 0.5083 -0.7947
1.0006 -10.9995 -2.9986 -0.2219 0.9636 -0.1820
0.0005 -10.9994 3.0013 0.0817 0.9724 0.1905
1.0003 -8.9993 8.0014 0.0800 0.8065 0.6032
1.9998 0.0004 12.0006 0.0512 0.0233 0.9592
-2.8053 -1.3276 11.8307 0.7144 0.1330 0.6870
-0.1408 0.4691 -13.1198 -0.3403 -0.0639 -0.9381
0.1408 -0.4691 13.1198 0.3403 0.0639 0.9381
-6.0453 -2.0676 5.1877 0.9825 0.1821 0.0402
6.0453 2.0676 -5.1877 -0.9825 -0.1821 -0.0402
-0.9998 -7.9994 9.0009 0.3855 0.7174 0.5690
0.1877 -10.4405 -5.1866 -0.1689 0.9095 -0.3797
6.0001 -1.9995 6.0015 -0.6694 0.1946 0.7435

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  -7.00   1.00    1.00    --  -41.90 125.00  90.00   79
  2  ω    -55.00 -17.00   1.00    1.00    --  -41.90 -57.00 -60.00   38
  3  ω   -114.00 -64.00   1.00    1.00    --  -41.90 -57.00 -60.00   50
  4  ω     56.00 138.00   1.00    2.00    --  112.00 -45.00 120.00   82
  5  ω    105.00 178.00   1.00    2.00    --  112.00 111.00  30.00   73
  6  ω     51.00 103.00   1.00    2.00    --  112.00-111.00   0.00   52
  7  ω     86.00 135.00   1.00    2.00    --  112.00  45.00   0.00   49
  8  ω      7.00  83.00   1.00    1.00    --   42.15 -99.00-150.00   76
  9  ω     45.00 141.00   1.00    2.00    --  112.00 -61.00   0.00   96
 10  ω     36.00 107.00   1.00    2.00    --  112.00-111.00-180.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1389921000
_diffrn_orient_matrix_UB_12      0.0000501000
_diffrn_orient_matrix_UB_13      0.0274326000
_diffrn_orient_matrix_UB_21      0.0014181000
_diffrn_orient_matrix_UB_22      -0.0879402000
_diffrn_orient_matrix_UB_23      0.0017072000
_diffrn_orient_matrix_UB_31      0.0535776000
_diffrn_orient_matrix_UB_32      0.0020607000
_diffrn_orient_matrix_UB_33      0.0710041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6777
_reflns_number_total             7153
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.398(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.602(6)
 0.398(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Rigid body (RIGU) restrains
 C24, C25, N28, C23, C22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.39105(3) 0.24572(2) 0.34116(2) 0.02203(8) Uani 1 1 d . . . . .
I2 I 0.65235(3) 0.24712(2) 0.11477(2) 0.02332(8) Uani 1 1 d . . . . .
P101 P 0.78317(14) 0.00331(8) 0.34565(7) 0.0254(3) Uani 1 1 d . . . . .
P111 P 0.84714(13) 0.50490(8) 0.38471(6) 0.0251(3) Uani 1 1 d . . . . .
F102 F 0.6825(4) 0.0648(2) 0.31692(17) 0.0377(8) Uani 1 1 d . . . . .
F103 F 0.6910(4) -0.0644(2) 0.32077(17) 0.0350(8) Uani 1 1 d . . . . .
F104 F 0.8824(4) -0.05822(19) 0.37545(18) 0.0346(8) Uani 1 1 d . . . . .
F105 F 0.8747(4) 0.07102(19) 0.37134(19) 0.0372(8) Uani 1 1 d . . . . .
F106 F 0.7077(3) 0.0045(2) 0.41507(15) 0.0324(7) Uani 1 1 d . . . . .
F107 F 0.8575(4) 0.0016(2) 0.27675(17) 0.0404(8) Uani 1 1 d . . . . .
F112 F 0.7632(4) 0.5676(2) 0.34580(19) 0.0380(8) Uani 1 1 d . . . . .
F113 F 0.7556(4) 0.4385(2) 0.3562(2) 0.0384(9) Uani 1 1 d . . . . .
F114 F 0.9294(4) 0.4422(2) 0.42409(19) 0.0387(8) Uani 1 1 d . . . . .
F115 F 0.9377(4) 0.5709(2) 0.41377(18) 0.0373(8) Uani 1 1 d . . . . .
F116 F 0.9398(4) 0.4964(2) 0.32257(17) 0.0451(9) Uani 1 1 d . . . . .
F117 F 0.7529(4) 0.5140(3) 0.44721(18) 0.0407(9) Uani 1 1 d . . . . .
N1 N 0.2063(4) 0.2480(3) 0.27743(18) 0.0222(7) Uani 1 1 d . . . . .
N8 N -0.0005(4) 0.2555(3) 0.2079(2) 0.0264(8) Uani 1 1 d . . . . .
N11 N 0.5724(4) 0.2483(3) 0.40664(17) 0.0198(7) Uani 1 1 d . . . . .
N18 N 0.7736(4) 0.2546(3) 0.48060(18) 0.0214(8) Uani 1 1 d . . . . .
N21 N 0.6737(5) 0.3766(2) 0.1270(2) 0.0222(10) Uani 1 1 d . . . . .
N28 N 0.7049(5) 0.5205(3) 0.1419(2) 0.0303(10) Uani 1 1 d . U . . .
N31 N 0.6405(5) 0.1168(2) 0.1045(2) 0.0216(9) Uani 1 1 d . . . . .
N38 N 0.6351(5) -0.0288(3) 0.0944(2) 0.0260(10) Uani 1 1 d . . . . .
C2 C 0.1340(6) 0.3202(3) 0.2926(3) 0.0239(12) Uani 1 1 d . . . . .
H2A H 0.1868 0.3641 0.2815 0.029 Uiso 1 1 calc R . . . .
H2B H 0.1138 0.3224 0.3393 0.029 Uiso 1 1 calc R . . . .
C3 C 0.0090(6) 0.3214(3) 0.2521(3) 0.0259(13) Uani 1 1 d . . . . .
H3A H -0.0645 0.3215 0.2819 0.031 Uiso 1 1 calc R . . . .
H3B H 0.0059 0.3679 0.2262 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2410(5) 0.2476(4) 0.2062(2) 0.0278(10) Uani 1 1 d . . . . .
H4A H 0.2863 0.2008 0.1953 0.033 Uiso 1 1 calc R . . . .
H4B H 0.2976 0.2904 0.1964 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1145(5) 0.2539(4) 0.1649(2) 0.0280(10) Uani 1 1 d . . . . .
H5A H 0.1171 0.3001 0.1385 0.034 Uiso 1 1 calc R . . . .
H5B H 0.1087 0.2107 0.1351 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1223(7) 0.1814(3) 0.2926(3) 0.0317(14) Uani 1 1 d . . . . .
H6A H 0.0973 0.1824 0.3388 0.038 Uiso 1 1 calc R . . . .
H6B H 0.1688 0.1343 0.2843 0.038 Uiso 1 1 calc R . . . .
C7 C -0.0006(6) 0.1855(3) 0.2479(3) 0.0280(14) Uani 1 1 d . . . . .
H7A H -0.0029 0.1414 0.2190 0.034 Uiso 1 1 calc R . . . .
H7B H -0.0774 0.1844 0.2753 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5667(6) 0.3174(3) 0.4494(3) 0.0228(12) Uani 1 1 d . . . . .
H12A H 0.4900 0.3156 0.4768 0.027 Uiso 1 1 calc R . . . .
H12B H 0.5622 0.3629 0.4221 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6891(6) 0.3205(3) 0.4935(3) 0.0230(13) Uani 1 1 d . . . . .
H13A H 0.7362 0.3673 0.4848 0.028 Uiso 1 1 calc R . . . .
H13B H 0.6637 0.3206 0.5396 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6917(4) 0.2520(4) 0.3645(2) 0.0252(9) Uani 1 1 d . . . . .
H14A H 0.6893 0.2971 0.3367 0.030 Uiso 1 1 calc R . . . .
H14B H 0.6964 0.2073 0.3362 0.030 Uiso 1 1 calc R . . . .
C15 C 0.8109(5) 0.2549(4) 0.4105(2) 0.0254(10) Uani 1 1 d . . . . .
H15A H 0.8659 0.2112 0.4017 0.030 Uiso 1 1 calc R . . . .
H15B H 0.8603 0.3007 0.4012 0.030 Uiso 1 1 calc R . . . .
C16 C 0.5789(7) 0.1792(3) 0.4495(3) 0.0234(12) Uani 1 1 d . . . . .
H16A H 0.5830 0.1337 0.4223 0.028 Uiso 1 1 calc R . . . .
H16B H 0.5020 0.1762 0.4768 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6993(7) 0.1842(3) 0.4934(3) 0.0271(14) Uani 1 1 d . . . . .
H17A H 0.6734 0.1831 0.5394 0.032 Uiso 1 1 calc R . . . .
H17B H 0.7540 0.1402 0.4852 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6517(7) 0.3972(3) 0.1972(3) 0.0319(13) Uani 1 1 d . U . . .
H22A H 0.7164 0.3730 0.2249 0.038 Uiso 1 1 calc R . . . .
H22B H 0.5671 0.3796 0.2113 0.038 Uiso 1 1 calc R . . . .
C23 C 0.6604(8) 0.4855(3) 0.2042(3) 0.0446(16) Uani 1 1 d . U . . .
H23A H 0.5761 0.5058 0.2157 0.054 Uiso 1 1 calc R . . . .
H23B H 0.7201 0.4984 0.2395 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8085(6) 0.3990(3) 0.1075(3) 0.0300(12) Uani 1 1 d . U . . .
H24A H 0.8224 0.3888 0.0609 0.036 Uiso 1 1 calc R . . . .
H24B H 0.8711 0.3699 0.1328 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8244(7) 0.4853(4) 0.1218(4) 0.0449(16) Uani 1 1 d . U . . .
H25A H 0.8883 0.4922 0.1563 0.054 Uiso 1 1 calc R . . . .
H25B H 0.8560 0.5106 0.0823 0.054 Uiso 1 1 calc R . . . .
C26 C 0.5806(6) 0.4186(3) 0.0844(3) 0.0248(11) Uani 1 1 d . . . . .
H26A H 0.4927 0.4064 0.0973 0.030 Uiso 1 1 calc R . . . .
H26B H 0.5922 0.4037 0.0386 0.030 Uiso 1 1 calc R . . . .
C27 C 0.6055(7) 0.5053(3) 0.0924(3) 0.0317(13) Uani 1 1 d . . . . .
H27A H 0.6325 0.5265 0.0503 0.038 Uiso 1 1 calc R . . . .
H27B H 0.5258 0.5304 0.1053 0.038 Uiso 1 1 calc R . . . .
C32 C 0.7747(6) 0.0861(3) 0.1006(5) 0.0411(18) Uani 1 1 d . . . . .
H32A H 0.8219 0.0992 0.1404 0.049 Uiso 1 1 calc R . . . .
H32B H 0.8193 0.1084 0.0631 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7694(6) -0.0015(3) 0.0928(3) 0.0315(12) Uani 1 1 d . . . . .
H33A H 0.8091 -0.0160 0.0513 0.038 Uiso 1 1 calc R . . . .
H33B H 0.8180 -0.0253 0.1283 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5739(8) 0.0829(3) 0.1625(3) 0.0375(14) Uani 1 1 d . . . . .
H34A H 0.4857 0.1014 0.1647 0.045 Uiso 1 1 calc R . . . .
H34B H 0.6180 0.0978 0.2028 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5739(6) -0.0050(3) 0.1563(3) 0.0288(11) Uani 1 1 d . . . . .
H35A H 0.6203 -0.0271 0.1933 0.035 Uiso 1 1 calc R . . . .
H35B H 0.4856 -0.0237 0.1576 0.035 Uiso 1 1 calc R . . . .
C36 C 0.5692(7) 0.0945(3) 0.0440(3) 0.0349(14) Uani 1 1 d . . . . .
H36A H 0.6118 0.1156 0.0054 0.042 Uiso 1 1 calc R . . . .
H36B H 0.4817 0.1144 0.0457 0.042 Uiso 1 1 calc R . . . .
C37 C 0.5659(6) 0.0062(3) 0.0392(3) 0.0262(11) Uani 1 1 d . . . . .
H37A H 0.4768 -0.0111 0.0393 0.031 Uiso 1 1 calc R . . . .
H37B H 0.6052 -0.0098 -0.0021 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.306(4) . ?
I1 N11 2.297(4) . ?
I2 N21 2.292(4) . ?
I2 N31 2.296(4) . ?
P101 F102 1.607(4) . ?
P101 F103 1.603(4) . ?
P101 F104 1.605(4) . ?
P101 F105 1.604(4) . ?
P101 F106 1.607(3) . ?
P101 F107 1.592(3) . ?
P111 F112 1.606(4) . ?
P111 F113 1.606(4) . ?
P111 F114 1.601(4) . ?
P111 F115 1.599(4) . ?
P111 F116 1.588(4) . ?
P111 F117 1.605(4) . ?
N1 C2 1.500(7) . ?
N1 C4 1.485(6) . ?
N1 C6 1.485(7) . ?
N8 C3 1.464(7) . ?
N8 C5 1.473(6) . ?
N8 C7 1.468(7) . ?
N11 C12 1.489(7) . ?
N11 C14 1.501(5) . ?
N11 C16 1.490(7) . ?
N18 C13 1.471(8) . ?
N18 C15 1.470(6) . ?
N18 C17 1.474(8) . ?
N21 C22 1.485(7) . ?
N21 C24 1.501(8) . ?
N21 C26 1.486(7) . ?
N28 C23 1.475(8) . ?
N28 C25 1.439(8) . ?
N28 C27 1.460(8) . ?
N31 C32 1.490(7) . ?
N31 C34 1.484(7) . ?
N31 C36 1.482(7) . ?
N38 C33 1.469(8) . ?
N38 C35 1.463(7) . ?
N38 C37 1.461(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.556(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.562(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.550(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.547(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.532(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.555(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.548(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.549(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.543(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.544(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.550(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 I1 N1 177.56(18) . . ?
N21 I2 N31 177.34(18) . . ?
F102 P101 F106 89.6(2) . . ?
F103 P101 F102 89.8(2) . . ?
F103 P101 F104 90.1(2) . . ?
F103 P101 F105 179.4(2) . . ?
F103 P101 F106 89.73(19) . . ?
F104 P101 F102 179.1(2) . . ?
F104 P101 F106 89.4(2) . . ?
F105 P101 F102 90.2(2) . . ?
F105 P101 F104 89.8(2) . . ?
F105 P101 F106 89.7(2) . . ?
F107 P101 F102 90.5(2) . . ?
F107 P101 F103 89.9(2) . . ?
F107 P101 F104 90.5(2) . . ?
F107 P101 F105 90.7(2) . . ?
F107 P101 F106 179.6(2) . . ?
F112 P111 F113 89.96(19) . . ?
F114 P111 F112 179.3(2) . . ?
F114 P111 F113 89.8(2) . . ?
F114 P111 F117 89.9(2) . . ?
F115 P111 F112 90.2(2) . . ?
F115 P111 F113 179.5(2) . . ?
F115 P111 F114 90.1(2) . . ?
F115 P111 F117 89.6(2) . . ?
F116 P111 F112 90.1(2) . . ?
F116 P111 F113 90.2(2) . . ?
F116 P111 F114 90.6(2) . . ?
F116 P111 F115 90.3(2) . . ?
F116 P111 F117 179.5(3) . . ?
F117 P111 F112 89.4(2) . . ?
F117 P111 F113 89.9(2) . . ?
C2 N1 I1 108.3(3) . . ?
C4 N1 I1 110.0(3) . . ?
C4 N1 C2 108.8(5) . . ?
C4 N1 C6 109.8(5) . . ?
C6 N1 I1 110.8(3) . . ?
C6 N1 C2 109.1(4) . . ?
C3 N8 C5 108.7(5) . . ?
C3 N8 C7 108.7(4) . . ?
C7 N8 C5 108.0(5) . . ?
C12 N11 I1 108.6(3) . . ?
C12 N11 C14 109.1(5) . . ?
C12 N11 C16 108.9(3) . . ?
C14 N11 I1 110.1(2) . . ?
C16 N11 I1 110.9(3) . . ?
C16 N11 C14 109.2(5) . . ?
C13 N18 C17 108.4(4) . . ?
C15 N18 C13 108.9(4) . . ?
C15 N18 C17 108.0(5) . . ?
C22 N21 I2 109.2(3) . . ?
C22 N21 C24 109.3(5) . . ?
C22 N21 C26 109.7(4) . . ?
C24 N21 I2 108.6(3) . . ?
C26 N21 I2 111.4(3) . . ?
C26 N21 C24 108.7(4) . . ?
C25 N28 C23 109.4(6) . . ?
C25 N28 C27 109.4(5) . . ?
C27 N28 C23 106.9(5) . . ?
C32 N31 I2 108.3(3) . . ?
C34 N31 I2 110.6(3) . . ?
C34 N31 C32 109.3(5) . . ?
C36 N31 I2 111.3(3) . . ?
C36 N31 C32 108.9(5) . . ?
C36 N31 C34 108.5(5) . . ?
C35 N38 C33 109.6(5) . . ?
C37 N38 C33 108.1(5) . . ?
C37 N38 C35 108.9(5) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 108.9(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
N8 C3 C2 111.9(5) . . ?
N8 C3 H3A 109.2 . . ?
N8 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 110.0 . . ?
N1 C4 H4B 110.0 . . ?
N1 C4 C5 108.5(4) . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
N8 C5 C4 111.3(4) . . ?
N8 C5 H5A 109.4 . . ?
N8 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
N1 C6 C7 108.6(4) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N8 C7 C6 111.0(5) . . ?
N8 C7 H7A 109.4 . . ?
N8 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N11 C12 H12A 109.8 . . ?
N11 C12 H12B 109.8 . . ?
N11 C12 C13 109.3(4) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
N18 C13 C12 110.8(4) . . ?
N18 C13 H13A 109.5 . . ?
N18 C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N11 C14 H14A 110.0 . . ?
N11 C14 H14B 110.0 . . ?
N11 C14 C15 108.3(4) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
N18 C15 C14 111.8(4) . . ?
N18 C15 H15A 109.3 . . ?
N18 C15 H15B 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N11 C16 H16A 109.9 . . ?
N11 C16 H16B 109.9 . . ?
N11 C16 C17 109.1(4) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
N18 C17 C16 111.7(4) . . ?
N18 C17 H17A 109.3 . . ?
N18 C17 H17B 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
N21 C22 H22A 110.0 . . ?
N21 C22 H22B 110.0 . . ?
N21 C22 C23 108.6(5) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
N28 C23 C22 110.7(5) . . ?
N28 C23 H23A 109.5 . . ?
N28 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N21 C24 H24A 110.2 . . ?
N21 C24 H24B 110.2 . . ?
N21 C24 C25 107.7(5) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
N28 C25 C24 112.3(5) . . ?
N28 C25 H25A 109.1 . . ?
N28 C25 H25B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
N21 C26 H26A 110.0 . . ?
N21 C26 H26B 110.0 . . ?
N21 C26 C27 108.4(4) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
N28 C27 C26 111.6(5) . . ?
N28 C27 H27A 109.3 . . ?
N28 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N31 C32 H32A 109.8 . . ?
N31 C32 H32B 109.8 . . ?
N31 C32 C33 109.4(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
N38 C33 C32 110.7(5) . . ?
N38 C33 H33A 109.5 . . ?
N38 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N31 C34 H34A 109.8 . . ?
N31 C34 H34B 109.8 . . ?
N31 C34 C35 109.5(5) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N38 C35 C34 110.7(5) . . ?
N38 C35 H35A 109.5 . . ?
N38 C35 H35B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N31 C36 H36A 109.9 . . ?
N31 C36 H36B 109.9 . . ?
N31 C36 C37 108.9(5) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
N38 C37 C36 111.1(4) . . ?
N38 C37 H37A 109.4 . . ?
N38 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?


_ins_header                      
;
TITL OHA-264-1_scale in P2(1)2(1)2(1) 
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184  10.340727  17.511351  20.238315  90.0000  90.0000  90.0000
ZERR    8.00   0.000145   0.000250   0.000275   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y+1/2,-z 
SFAC C H N F P I
UNIT 96.00 192.00 32.00 48.00 8.00 8.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.415
_oxdiff_exptl_absorpt_empirical_full_min 0.764
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.602(6)
2 0.398(6)

#===END

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN/TBME'
