# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_2_2MeCN
_database_code_depnum_ccdc_archive 'CCDC 2193903'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Ag N6 O2, F6 P'
_chemical_formula_sum            'C18 H22 Ag F6 N6 O2 P'
_chemical_formula_weight         607.25
_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'
Ag Ag 0.1306 4.2820 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.2685(3)
_cell_length_b                   12.4304(6)
_cell_length_c                   14.1913(6)
_cell_angle_alpha                108.995(4)
_cell_angle_beta                 101.944(4)
_cell_angle_gamma                92.083(4)
_cell_volume                     1178.64(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.4660
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 7 -2 0.0360
0 -7 0 0.0223
5 1 -4 0.0903
1 -2 8 0.1588
4 -2 -4 0.0942
0 1 -9 0.1573
-4 2 -1 0.1503
-3 1 7 0.1400
-1 -1 9 0.1476
3 -1 -7 0.1185
-3 -4 8 0.1337
2 6 -7 0.1032
-2 -6 -1 0.0727
2 6 2 0.0850
-4 -3 7 0.1377
-1 -8 3 0.0575
1 -7 -2 0.0427
0 -6 8 0.1236
0 -7 7 0.1211
1 6 -8 0.1439
-1 8 -5 0.1369

_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.101
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
1.5559 7.3536 -1.8233 0.0784 -0.9969 0.0090
-0.3743 -7.3937 -0.2806 0.0255 0.9580 0.2855
4.5142 1.0202 -4.3697 0.5977 -0.3656 0.7135
1.1367 -1.7403 8.2109 0.7383 -0.0201 -0.6742
4.3725 -1.7500 -3.9826 0.6364 -0.0160 0.7712
-0.2367 1.3420 -8.7567 -0.5903 0.0163 0.8070
-4.3949 2.4689 -1.1038 -0.9561 0.0248 -0.2920
-3.4563 0.8651 6.8762 -0.2721 0.0062 -0.9622
-1.2067 -0.6023 8.9061 0.3080 -0.0091 -0.9513
3.1724 -0.6476 -7.3645 0.1845 -0.0039 0.9828
-2.7078 -4.3046 7.9016 0.0145 0.5807 -0.8140
2.4104 6.0542 -6.5849 -0.0206 -0.8039 0.5945
-2.2605 -5.9473 -0.5627 -0.3794 0.9166 0.1262
1.8526 5.8126 1.6773 0.3691 -0.8920 -0.2610
-3.5401 -3.2158 7.0210 -0.2163 0.5205 -0.8260
-0.5090 -7.9821 3.4731 0.2330 0.9695 -0.0764
1.0970 -6.8222 -2.0605 0.1953 0.8157 0.5444
-0.3655 -6.1727 7.8898 0.4968 0.6481 -0.5772
0.2112 -6.9695 6.8311 0.5576 0.7271 -0.4005
0.6855 5.6089 -8.3457 -0.4533 -0.5916 0.6668
-0.9951 7.5963 -4.8988 -0.6037 -0.7868 0.1284

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_min         3.386
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3895
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -23.00   1.00    1.00    --  -42.29 -42.00 -93.00   91
  2  ω    -49.00  -6.00   1.00    1.00    --  -42.29 125.00  60.00   43
  3  ω   -114.00 -28.00   1.00    1.00    --  -42.29 -37.00   0.00   86
  4  ω    -87.00 -12.00   1.00    1.00    --  -42.29 125.00 150.00   75
  5  ω     42.00  84.00   1.00    1.00    --   42.29-125.00  60.00   42
  6  ω    106.00 162.00   1.00    1.00    --  112.00  77.00  30.00   56
  7  ω    115.00 172.00   1.00    1.00    --  112.00  77.00 150.00   57
  8  ω    125.00 167.00   1.00    1.00    --  112.00  61.00   0.00   42
  9  ω     39.00 134.00   1.00    1.00    --  112.00 -45.00   0.00   95
 10  ω     36.00 109.00   1.00    1.00    --  112.00-111.00 -60.00   73
 11  ω     30.00 106.00   1.00    1.00    --  112.00 -94.00-150.00   76
 12  ω     71.00 108.00   1.00    1.00    --  112.00-111.00 120.00   37
 13  ω     38.00 109.00   1.00    1.00    --  112.00-111.00-180.00   71
 14  ω    123.00 174.00   1.00    1.00    --  112.00 111.00   0.00   51
 15  ω     30.00 107.00   1.00    1.00    --  112.00 -94.00  30.00   77
 16  ω    104.00 173.00   1.00    1.00    --  112.00  77.00 -60.00   69
 17  ω     36.00 107.00   1.00    1.00    --  112.00 -94.00 -30.00   71
 18  ω    101.00 177.00   1.00    1.00    --  112.00  45.00  90.00   76
 19  ω     84.00 110.00   1.00    1.00    --  112.00  61.00   0.00   26
;
_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      0.1938059000
_diffrn_orient_matrix_UB_12      -0.0155244000
_diffrn_orient_matrix_UB_13      0.0597967000
_diffrn_orient_matrix_UB_21      -0.0712060000
_diffrn_orient_matrix_UB_22      -0.1252426000
_diffrn_orient_matrix_UB_23      -0.0191354000
_diffrn_orient_matrix_UB_31      0.0699933000
_diffrn_orient_matrix_UB_32      -0.0383665000
_diffrn_orient_matrix_UB_33      -0.0999293000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4505
_reflns_number_total             4755
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         0.536
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N17(H17), C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C15(H15),
 C16(H16)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C213(H21A,H21B,H21C), C203(H20D,
 H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ag1 Ag 0.37874(2) 0.58816(2) 0.57398(2) 0.02639(7) Uani 1 1 d . . . . .
O9 O -0.2109(3) 0.2501(2) 0.72562(14) 0.0419(5) Uani 1 1 d . . . . .
O19 O 0.8113(3) 1.00388(18) 0.39913(15) 0.0427(5) Uani 1 1 d . . . . .
N1 N 0.2022(3) 0.43962(16) 0.57018(14) 0.0207(4) Uani 1 1 d . . . . .
N7 N 0.0994(3) 0.30916(16) 0.75385(14) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.196(4) 0.327(3) 0.797(2) 0.025 Uiso 1 1 d R . . . .
N11 N 0.5292(3) 0.74255(16) 0.57245(15) 0.0217(4) Uani 1 1 d . . . . .
N17 N 0.5747(3) 0.86679(16) 0.37777(15) 0.0218(4) Uani 1 1 d . . . . .
H17 H 0.4801 0.8228 0.3331 0.026 Uiso 1 1 calc R . . . .
C2 C 0.2025(3) 0.41799(18) 0.65714(16) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.2803 0.4664 0.7182 0.024 Uiso 1 1 calc R . . . .
C3 C 0.0904(3) 0.32567(18) 0.65904(16) 0.0192(4) Uani 1 1 d . . . . .
C4 C -0.0224(3) 0.25156(19) 0.56779(17) 0.0213(4) Uani 1 1 d . . . . .
H4 H -0.0947 0.1876 0.5665 0.026 Uiso 1 1 calc R . . . .
C5 C -0.0246(3) 0.27515(19) 0.47874(17) 0.0221(4) Uani 1 1 d . . . . .
H5 H -0.1007 0.2278 0.4167 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0873(3) 0.36957(19) 0.48277(17) 0.0213(4) Uani 1 1 d . . . . .
H6 H 0.0830 0.3853 0.4227 0.026 Uiso 1 1 calc R . . . .
C8 C -0.0529(3) 0.27328(19) 0.78205(17) 0.0225(4) Uani 1 1 d . . . . .
C10 C -0.0164(4) 0.2639(2) 0.88697(18) 0.0303(5) Uani 1 1 d . . . . .
H10A H -0.0951 0.3110 0.9260 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.1142 0.2889 0.9209 0.045 Uiso 1 1 calc GR . . . .
H10C H -0.0451 0.1856 0.8811 0.045 Uiso 1 1 calc GR . . . .
C12 C 0.5104(3) 0.76412(19) 0.48462(17) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.4265 0.7144 0.4266 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6092(3) 0.85674(18) 0.47515(17) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.7357(3) 0.93121(19) 0.56230(18) 0.0242(4) Uani 1 1 d . . . . .
H14 H 0.8059 0.9937 0.5594 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7532(4) 0.9088(2) 0.65353(18) 0.0266(5) Uani 1 1 d . . . . .
H15 H 0.8351 0.9574 0.7130 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6505(3) 0.8156(2) 0.65635(17) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.6650 0.8023 0.7181 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6729(3) 0.9381(2) 0.34480(19) 0.0258(5) Uani 1 1 d . . . . .
C20 C 0.5989(4) 0.9268(2) 0.23456(19) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.5645 0.9993 0.2306 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.4897 0.8708 0.2052 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.6952 0.9030 0.1974 0.045 Uiso 1 1 calc GR . . . .
N211 N 0.2835(5) 0.7058(2) 0.7552(2) 0.0587(8) Uani 1 1 d . . . . .
C212 C 0.3603(4) 0.7572(2) 0.8370(2) 0.0378(6) Uani 1 1 d . . . . .
C213 C 0.4571(5) 0.8225(3) 0.9417(3) 0.0473(7) Uani 1 1 d . . . . .
H21A H 0.5790 0.8558 0.9426 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.4728 0.7728 0.9816 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.3836 0.8821 0.9702 0.071 Uiso 1 1 calc GR . . . .
N201 N 0.6943(4) 0.5091(2) 0.65688(19) 0.0392(5) Uani 1 1 d . . . . .
C202 C 0.7884(4) 0.5403(2) 0.73747(19) 0.0273(5) Uani 1 1 d . . . . .
C203 C 0.9097(4) 0.5806(2) 0.8400(2) 0.0373(6) Uani 1 1 d . . . . .
H20D H 1.0364 0.5636 0.8365 0.056 Uiso 1 1 calc GR . . . .
H20E H 0.8638 0.5430 0.8813 0.056 Uiso 1 1 calc GR . . . .
H20F H 0.9092 0.6618 0.8699 0.056 Uiso 1 1 calc GR . . . .
P111 P 0.0000 1.0000 1.0000 0.02683(18) Uani 1 2 d S T P . .
F112 F -0.0271(3) 0.86431(13) 0.94421(13) 0.0457(4) Uani 1 1 d . . . . .
F113 F 0.1832(2) 0.98920(16) 1.08019(13) 0.0412(4) Uani 1 1 d . . . . .
F114 F 0.1304(2) 1.01387(15) 0.92573(12) 0.0405(4) Uani 1 1 d . . . . .
P101 P 0.5000 0.5000 1.0000 0.02698(18) Uani 1 2 d S T P . .
F102 F 0.2784(2) 0.51090(16) 0.98173(14) 0.0460(4) Uani 1 1 d . . . . .
F103 F 0.4579(2) 0.37223(14) 0.91876(14) 0.0454(4) Uani 1 1 d . . . . .
F104 F 0.5103(3) 0.54864(18) 0.91018(15) 0.0539(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 3.3372(4) 2_666 ?
Ag1 N1 2.1892(19) . ?
Ag1 N11 2.1826(19) . ?
O9 C8 1.220(3) . ?
O19 C18 1.218(3) . ?
N1 C2 1.345(3) . ?
N1 C6 1.345(3) . ?
N7 H7 0.80(3) . ?
N7 C3 1.415(3) . ?
N7 C8 1.359(3) . ?
N11 C12 1.339(3) . ?
N11 C16 1.351(3) . ?
N17 H17 0.8600 . ?
N17 C13 1.400(3) . ?
N17 C18 1.370(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(3) . ?
C3 C4 1.388(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C10 1.501(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.393(3) . ?
C13 C14 1.398(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(3) . ?
C16 H16 0.9300 . ?
C18 C20 1.503(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N211 C212 1.136(4) . ?
C212 C213 1.450(4) . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
N201 C202 1.138(4) . ?
C202 C203 1.452(4) . ?
C203 H20D 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
P111 F112 1.5977(16) 2_577 ?
P111 F112 1.5977(16) . ?
P111 F113 1.6036(17) 2_577 ?
P111 F113 1.6036(17) . ?
P111 F114 1.5994(15) 2_577 ?
P111 F114 1.5994(15) . ?
P101 F102 1.5952(16) . ?
P101 F102 1.5952(16) 2_667 ?
P101 F103 1.6038(16) 2_667 ?
P101 F103 1.6038(16) . ?
P101 F104 1.5917(18) 2_667 ?
P101 F104 1.5918(18) . ?

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 Ag1 Ag1 89.41(5) . 2_666 ?
N11 Ag1 Ag1 93.85(5) . 2_666 ?
N11 Ag1 N1 174.40(7) . . ?
C2 N1 Ag1 120.15(15) . . ?
C6 N1 Ag1 121.75(15) . . ?
C6 N1 C2 118.07(19) . . ?
C3 N7 H7 120(2) . . ?
C8 N7 H7 116(2) . . ?
C8 N7 C3 124.00(19) . . ?
C12 N11 Ag1 119.81(15) . . ?
C12 N11 C16 117.65(19) . . ?
C16 N11 Ag1 122.44(15) . . ?
C13 N17 H17 116.0 . . ?
C18 N17 H17 116.0 . . ?
C18 N17 C13 128.0(2) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 N7 118.67(19) . . ?
C4 C3 N7 122.3(2) . . ?
C4 C3 C2 119.0(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
O9 C8 N7 122.1(2) . . ?
O9 C8 C10 121.5(2) . . ?
N7 C8 C10 116.3(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C12 H12 118.1 . . ?
N11 C12 C13 123.8(2) . . ?
C13 C12 H12 118.1 . . ?
C12 C13 N17 116.8(2) . . ?
C12 C13 C14 118.1(2) . . ?
C14 C13 N17 125.2(2) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 122.2(2) . . ?
N11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O19 C18 N17 123.2(2) . . ?
O19 C18 C20 122.3(2) . . ?
N17 C18 C20 114.5(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N211 C212 C213 179.5(3) . . ?
C212 C213 H21A 109.5 . . ?
C212 C213 H21B 109.5 . . ?
C212 C213 H21C 109.5 . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
N201 C202 C203 179.5(3) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
F112 P111 F112 180.0 2_577 . ?
F112 P111 F113 89.97(10) . 2_577 ?
F112 P111 F113 89.97(10) 2_577 . ?
F112 P111 F113 90.03(10) 2_577 2_577 ?
F112 P111 F113 90.03(10) . . ?
F112 P111 F114 90.12(9) . . ?
F112 P111 F114 89.88(9) . 2_577 ?
F112 P111 F114 89.88(9) 2_577 . ?
F112 P111 F114 90.12(9) 2_577 2_577 ?
F113 P111 F113 180.0 . 2_577 ?
F114 P111 F113 89.84(9) . 2_577 ?
F114 P111 F113 90.16(9) . . ?
F114 P111 F113 90.16(9) 2_577 2_577 ?
F114 P111 F113 89.84(9) 2_577 . ?
F114 P111 F114 180.0 . 2_577 ?
F102 P101 F102 180.0 . 2_667 ?
F102 P101 F103 90.02(9) . 2_667 ?
F102 P101 F103 89.98(9) . . ?
F102 P101 F103 90.02(9) 2_667 . ?
F102 P101 F103 89.98(9) 2_667 2_667 ?
F103 P101 F103 180.0 . 2_667 ?
F104 P101 F102 90.31(11) 2_667 . ?
F104 P101 F102 89.69(11) . . ?
F104 P101 F102 89.69(11) 2_667 2_667 ?
F104 P101 F102 90.31(11) . 2_667 ?
F104 P101 F103 89.94(11) 2_667 2_667 ?
F104 P101 F103 89.94(10) . . ?
F104 P101 F103 90.06(11) 2_667 . ?
F104 P101 F103 90.06(11) . 2_667 ?
F104 P101 F104 180.0 2_667 . ?


_ins_header                      
;
TITL OHD385_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   7.268526  12.430411  14.191306 108.9955 101.9436  92.0831
ZERR    2.00   0.000332   0.000591   0.000571   0.0040   0.0037   0.0038
LATT  1
SFAC C H N O F P Ag
UNIT 36.00 44.00 12.00 4.00 12.00 2.00 2.00
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 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.786
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2193906'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H16 I N2 O, F6 P'
_chemical_formula_sum            'C11 H16 F6 I N2 O P'
_chemical_formula_weight         464.13
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.47010(10)
_cell_length_b                   14.79040(10)
_cell_length_c                   10.52560(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6590(10)
_cell_angle_gamma                90
_cell_volume                     1601.84(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9046
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.2280
_cell_measurement_theta_min      5.1960
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.104
_exptl_absorpt_coefficient_mu    17.284
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.146
_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    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 1 0 0.0264
-6 5 1 0.0290
5 -6 0 0.0232
-2 2 7 0.1032
0 7 -5 0.0905
2 -6 -5 0.0989
2 0 -7 0.1158
-2 9 0 0.0457
2 -9 0 0.0357
-6 -2 1 0.0180
5 5 -1 0.0305

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.047
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
6.7405 0.5337 -0.4553 -0.0778 0.9881 -0.1329
-5.6206 5.3530 0.5186 0.2075 -0.6985 0.6849
5.4647 -5.6522 -0.4226 -0.1996 0.6717 -0.7134
-2.2571 1.9070 6.6095 0.9911 -0.1306 0.0249
0.2713 6.8892 -4.7192 -0.5281 0.0704 0.8462
2.4797 -5.6818 -5.2835 -0.8828 0.1159 -0.4553
2.0676 -0.4452 -6.7721 -0.9827 0.1296 0.1324
-1.5919 9.3302 0.2588 0.2402 -0.0307 0.9702
1.5919 -9.3302 -0.2588 -0.2402 0.0307 -0.9702
-6.4940 -1.9992 0.5029 0.0526 -0.9816 -0.0225
5.4928 4.9973 -0.5018 0.0146 0.8980 0.3518

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.694
_diffrn_reflns_theta_min         4.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1947
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -23.00   1.00    1.00    --  -42.17 -37.00 -30.00   87
  2  ω    -74.00  30.00   1.00    1.00    --  -42.17  77.00 120.00  104
  3  ω     14.00 114.00   1.00    1.00    --   42.17  57.00-120.00  100
  4  ω     37.00  75.00   1.00    1.00    --   42.17 -77.00-120.00   38
  5  ω     45.00  74.00   1.00    5.00    --  112.00-111.00 -60.00   29
  6  ω     45.00  71.00   1.00    5.00    --  112.00-111.00  90.00   26
  7  ω    130.00 168.00   1.00    5.00    --  112.00  30.00  30.00   38
  8  ω    141.00 173.00   1.00    5.00    --  112.00 111.00 120.00   32
  9  ω    104.00 157.00   1.00    5.00    --  112.00  77.00  90.00   53
 10  ω     58.00 109.00   1.00    5.00    --  112.00-111.00 150.00   51
 11  ω     77.00 103.00   1.00    5.00    --  112.00-111.00 -60.00   26
 12  ω     37.00 109.00   1.00    5.00    --  112.00-111.00   0.00   72
 13  ω    108.00 135.00   1.00    5.00    --  112.00 111.00 120.00   27
 14  ω     76.00 109.00   1.00    5.00    --  112.00-111.00  90.00   33
 15  ω    148.00 177.00   1.00    5.00    --  112.00  30.00 -60.00   29
 16  ω    106.00 132.00   1.00    5.00    --  112.00  30.00 -60.00   26
 17  ω     84.00 109.00   1.00    5.00    --  112.00  30.00  60.00   25
 18  ω    128.00 178.00   1.00    5.00    --  112.00  30.00  60.00   50
 19  ω     45.00 138.00   1.00    5.00    --  112.00 -45.00   0.00   93
 20  ω     36.00  71.00   1.00    5.00    --  112.00 -77.00 -60.00   35
 21  ω     97.00 128.00   1.00    5.00    --  112.00 -77.00 -60.00   31
 22  ω     37.00 107.00   1.00    5.00    --  112.00-111.00 -90.00   70
 23  ω    123.00 178.00   1.00    5.00    --  112.00  77.00 -30.00   55
 24  ω     29.00 107.00   1.00    5.00    --  112.00 -94.00-180.00   78
 25  ω     85.00 114.00   1.00    5.00    --  112.00  30.00  30.00   29
;
_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      -0.0035821000
_diffrn_orient_matrix_UB_12      0.0211796000
_diffrn_orient_matrix_UB_13      0.1426212000
_diffrn_orient_matrix_UB_21      0.1465566000
_diffrn_orient_matrix_UB_22      0.0210458000
_diffrn_orient_matrix_UB_23      0.0242219000
_diffrn_orient_matrix_UB_31      -0.0300094000
_diffrn_orient_matrix_UB_32      0.0998471000
_diffrn_orient_matrix_UB_33      -0.0352839000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3248
_reflns_number_total             3333
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         1.185
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.072
_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     202
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+1.4006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), N7(H7)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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
N1 N 0.26007(18) 0.38428(12) 0.82822(18) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.3273(2) 0.37345(15) 0.7321(2) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.2828 0.3710 0.6471 0.022 Uiso 1 1 calc R . . . .
C3 C 0.4622(2) 0.36588(13) 0.7571(2) 0.0174(4) Uani 1 1 d . . . . .
C4 C 0.5281(2) 0.37027(14) 0.8849(2) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.6183 0.3666 0.9045 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4561(2) 0.38015(15) 0.9817(2) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.4983 0.3824 1.0676 0.027 Uiso 1 1 calc R . . . .
C6 C 0.3229(2) 0.38667(15) 0.9526(2) 0.0210(4) Uani 1 1 d . . . . .
H6 H 0.2758 0.3928 1.0188 0.025 Uiso 1 1 calc R . . . .
N7 N 0.52312(17) 0.35654(12) 0.65100(17) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.4780 0.3707 0.5769 0.024 Uiso 1 1 calc R . . . .
C8 C 0.6473(2) 0.32714(14) 0.6523(2) 0.0206(4) Uani 1 1 d . . . . .
O9 O 0.71698(17) 0.29883(13) 0.75028(17) 0.0310(4) Uani 1 1 d . . . . .
C10 C 0.6898(2) 0.33314(16) 0.5234(2) 0.0249(4) Uani 1 1 d . . . . .
H10A H 0.7272 0.3916 0.5146 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.6161 0.3245 0.4553 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.7534 0.2872 0.5182 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.1130(2) 0.39779(14) 0.8016(2) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.0836(2) 0.48909(14) 0.8585(2) 0.0219(4) Uani 1 1 d . . . . .
H12A H 0.1090 0.4857 0.9518 0.026 Uiso 1 1 calc R . . . .
H12B H -0.0096 0.4987 0.8389 0.026 Uiso 1 1 calc R . . . .
I13 I 0.17656(2) 0.60470(2) 0.79231(2) 0.02742(7) Uani 1 1 d . . . . .
C14 C 0.0512(2) 0.32353(16) 0.8727(3) 0.0286(5) Uani 1 1 d . . . . .
H14A H 0.0715 0.2653 0.8413 0.043 Uiso 1 1 calc GR . . . .
H14B H -0.0414 0.3315 0.8574 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.0849 0.3274 0.9638 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.0580(2) 0.39291(17) 0.6573(2) 0.0295(5) Uani 1 1 d . . . . .
H15A H 0.0977 0.4388 0.6129 0.044 Uiso 1 1 calc GR . . . .
H15B H -0.0342 0.4024 0.6429 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.0760 0.3345 0.6249 0.044 Uiso 1 1 calc GR . . . .
P101 P 0.28591(6) 0.39938(3) 0.31813(5) 0.02012(12) Uani 1 1 d . . . . .
F102 F 0.38215(17) 0.45630(10) 0.42498(15) 0.0375(4) Uani 1 1 d . . . . .
F103 F 0.29788(17) 0.31676(10) 0.41819(14) 0.0363(3) Uani 1 1 d . . . . .
F104 F 0.19051(17) 0.34179(11) 0.21198(14) 0.0390(4) Uani 1 1 d . . . . .
F105 F 0.27514(19) 0.48159(11) 0.21895(15) 0.0423(4) Uani 1 1 d . . . . .
F106 F 0.40662(18) 0.36010(15) 0.26391(18) 0.0494(4) Uani 1 1 d . . . . .
F107 F 0.16558(18) 0.43707(16) 0.37372(17) 0.0522(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.345(3) . ?
N1 C6 1.352(3) . ?
N1 C11 1.526(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(3) . ?
C3 C4 1.396(3) . ?
C3 N7 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(3) . ?
C6 H6 0.9300 . ?
N7 H7 0.8600 . ?
N7 C8 1.368(3) . ?
C8 O9 1.222(3) . ?
C8 C10 1.506(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.532(3) . ?
C11 C14 1.538(3) . ?
C11 C15 1.523(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 I13 2.146(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
P101 F102 1.6031(15) . ?
P101 F103 1.6028(14) . ?
P101 F104 1.5996(15) . ?
P101 F105 1.5931(15) . ?
P101 F106 1.5898(18) . ?
P101 F107 1.5853(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 120.17(19) . . ?
C2 N1 C11 121.85(18) . . ?
C6 N1 C11 117.94(18) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.40(19) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.8(2) . . ?
N7 C3 C2 117.13(19) . . ?
N7 C3 C4 124.01(19) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 120.4(2) . . ?
N1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C3 N7 H7 116.6 . . ?
C8 N7 C3 126.84(18) . . ?
C8 N7 H7 116.6 . . ?
N7 C8 C10 114.28(19) . . ?
O9 C8 N7 122.3(2) . . ?
O9 C8 C10 123.4(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 108.22(17) . . ?
N1 C11 C14 108.55(17) . . ?
C12 C11 C14 107.80(18) . . ?
C15 C11 N1 111.08(18) . . ?
C15 C11 C12 111.43(18) . . ?
C15 C11 C14 109.65(19) . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C11 C12 I13 116.06(14) . . ?
H12A C12 H12B 107.4 . . ?
I13 C12 H12A 108.3 . . ?
I13 C12 H12B 108.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F103 P101 F102 88.67(8) . . ?
F104 P101 F102 179.50(10) . . ?
F104 P101 F103 90.91(8) . . ?
F105 P101 F102 91.03(8) . . ?
F105 P101 F103 179.58(10) . . ?
F105 P101 F104 89.39(8) . . ?
F106 P101 F102 90.31(11) . . ?
F106 P101 F103 89.23(10) . . ?
F106 P101 F104 89.42(11) . . ?
F106 P101 F105 90.47(11) . . ?
F107 P101 F102 89.75(11) . . ?
F107 P101 F103 89.80(11) . . ?
F107 P101 F104 90.51(11) . . ?
F107 P101 F105 90.50(11) . . ?
F107 P101 F106 179.03(12) . . ?


_ins_header                      
;
TITL OHD377_numabs_ana in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184  10.470146  14.790379  10.525594  90.0000 100.6589  90.0000
ZERR    4.00   0.000127   0.000145   0.000134   0.0000   0.0012   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N O F P I
UNIT 44.00 64.00 8.00 4.00 24.00 4.00 4.00
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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.663

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/TBME'
####################################################################### 
# 
# 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_3_2
_database_code_depnum_ccdc_archive 'CCDC 2193905'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_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_3_2                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.57 Report
RESPONSE: The crystals were 
all found to be twinned 
plates, with data collected 
on the best of those tested. 
As a consequence, there are 
two large peaks of residual 
electron density (Q1 and Q2) 
that are 2.39 Angstroms from 
C15 and 2.25 Angstroms from 
C25, respectively. These peaks 
could not be accounted for by 
twin data processing, the 
presence of disorder, or 
applying a suitable twin law. 
Therefore, these peaks remain 
unassigned in the final model. 
However, the identity of the 
structure was clearly 
established without issue.
;
_vrf_PLAT097_3_2                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.17 eA-3  
RESPONSE: The crystals were 
all found to be twinned 
plates, with data collected 
on the best of those tested. 
As a consequence, there are 
two large peaks of residual 
electron density (Q1 and Q2) 
that are 2.39 Angstroms from 
C15 and 2.25 Angstroms from 
C25, respectively. These peaks 
could not be accounted for by 
twin data processing, the 
presence of disorder, or 
applying a suitable twin law. 
Therefore, these peaks remain 
unassigned in the final model. 
However, the identity of the 
structure was clearly 
established without issue.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 I N4 O2, F6 P'
_chemical_formula_sum            'C14 H16 F6 I N4 O2 P'
_chemical_formula_weight         544.18
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9264(3)
_cell_length_b                   13.3351(4)
_cell_length_c                   14.6878(5)
_cell_angle_alpha                103.504(3)
_cell_angle_beta                 99.401(2)
_cell_angle_gamma                90.172(2)
_cell_volume                     1863.36(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12874
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      76.5810
_cell_measurement_theta_min      3.0770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.056
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.940
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 9 0.0128
0 0 -9 0.0010
6 0 0 0.0668
-6 0 0 0.0967
0 -9 2 0.0888
0 9 -2 0.0748
-4 -7 2 0.0881
-2 8 -2 0.0872

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.014
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
-0.4622 0.4235 9.1062 -0.0779 0.9898 -0.1193
0.4622 -0.4235 -9.1062 0.0779 -0.9898 0.1193
6.3722 -0.3890 -0.1474 0.8116 0.0632 -0.5808
-6.3757 -0.0310 0.2356 -0.7825 -0.0609 0.6197
-0.0620 -8.6458 1.8158 0.5997 0.0479 0.7988
0.0620 8.6458 -1.8158 -0.5997 -0.0479 -0.7988
-4.0216 -6.6584 1.5412 -0.0272 -0.0011 0.9996
-1.9978 8.0008 -2.0102 -0.8083 -0.1079 -0.5349

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3895
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -42.04 125.00-180.00   81
  2  ω   -117.00 -18.00   1.00    1.00    --  -42.04 -37.00  30.00   99
  3  ω    -75.00  34.00   1.00    1.00    --  -42.04  77.00 -60.00  109
  4  ω    -66.00  32.00   1.00    1.00    --  -42.04  37.00-150.00   98
  5  ω      9.00  42.00   1.00    1.00    --   42.04  80.00  41.77   33
  6  ω    103.00 178.00   1.00    3.00    --  112.00  77.00 -90.00   75
  7  ω     40.00 141.00   1.00    3.00    --  112.00 -61.00 -30.00  101
  8  ω     85.00 178.00   1.00    3.00    --  112.00  53.00  22.46   93
  9  ω     36.00 109.00   1.00    3.00    --  112.00-111.00  90.00   73
 10  ω     84.00 178.00   1.00    3.00    --  112.00  30.00-150.00   94
 11  ω     29.00 107.00   1.00    3.00    --  112.00 -94.00-120.00   78
 12  ω    103.00 178.00   1.00    3.00    --  112.00  77.00 -30.00   75
 13  ω     36.00 140.00   1.00    3.00    --  112.00 -30.00-150.00  104
 14  ω     29.00 107.00   1.00    3.00    --  112.00 -94.00 -60.00   78
 15  ω     36.00 109.00   1.00    3.00    --  112.00-111.00 150.00   73
 16  ω     59.00 178.00   1.00    3.00    --  112.00  15.00 150.00  119
 17  ω     36.00 109.00   1.00    3.00    --  112.00-111.00   0.00   73
 18  ω     29.00 107.00   1.00    3.00    --  112.00 -94.00-180.00   78
 19  ω    -87.00  -6.00   1.00    1.00    --  -42.04 125.00   0.00   81
 20  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 150.00  100
 21  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00-120.00  100
 22  ω      7.00  33.00   1.00    1.00    --   42.04  84.00 176.97   26
 23  ω      8.00  42.00   1.00    1.00    --   42.04  82.00-139.48   34
 24  ω      8.00  34.00   1.00    1.00    --   42.04  83.00   4.59   26
 25  ω     59.00 178.00   1.00    3.00    --  112.00  15.00 -30.00  119
 26  ω     83.00 178.00   1.00    3.00    --  112.00  61.00-150.00   95
 27  ω     83.00 178.00   1.00    3.00    --  112.00  61.00 120.00   95
 28  ω     83.00 178.00   1.00    3.00    --  112.00  61.00 -30.00   95
 29  ω     83.00 178.00   1.00    3.00    --  112.00  61.00  60.00   95
 30  ω     83.00 178.00   1.00    3.00    --  112.00  61.00 150.00   95
 31  ω     83.00 178.00   1.00    3.00    --  112.00  61.00 -60.00   95
 32  ω     80.00 178.00   1.00    3.00    --  112.00  74.00-105.87   98
 33  ω     83.00 178.00   1.00    3.00    --  112.00  61.00   0.00   95
 34  ω     83.00 178.00   1.00    3.00    --  112.00  61.00  90.00   95
 35  ω     83.00 178.00   1.00    3.00    --  112.00  61.00  30.00   95
 36  ω     81.00 178.00   1.00    3.00    --  112.00  69.00-133.29   97
 37  ω   -117.00 -56.00   1.00    1.00    --  -42.04-156.00-109.00   61
 38  ω   -117.00 -18.00   1.00    1.00    --  -42.04 -37.00 -90.00   99
 39  ω      7.00  33.00   1.00    1.00    --   42.04  84.00 -45.14   26
 40  ω      9.00  42.00   1.00    1.00    --   42.04  81.00  81.06   33
 41  ω      9.00  42.00   1.00    1.00    --   42.04  81.00 -80.80   33
 42  ω      9.00  42.00   1.00    1.00    --   42.04  80.00 105.41   33
 43  ω     83.00 134.00   1.00    3.00    --  112.00  61.00-180.00   51
;
_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      0.1231079000
_diffrn_orient_matrix_UB_12      -0.0700443000
_diffrn_orient_matrix_UB_13      0.0009525000
_diffrn_orient_matrix_UB_21      0.0134750000
_diffrn_orient_matrix_UB_22      0.0171621000
_diffrn_orient_matrix_UB_23      0.1085798000
_diffrn_orient_matrix_UB_31      -0.0972369000
_diffrn_orient_matrix_UB_32      -0.0945592000
_diffrn_orient_matrix_UB_33      -0.0136429000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6527
_reflns_number_total             7610
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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         6.174
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.083
_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)+(0.0876P)²+7.4916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N17(H17), C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14),
 C15(H15), C16(H16), N27(H27), N37(H37), C22(H22), C24(H24), C25(H25), C26(H26),
  C32(H32), C34(H34), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C40(H40A,H40B,
 H40C)
;
_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 0.74123(3) 0.59090(2) 0.49488(2) 0.02103(12) Uani 1 1 d . . . . .
O9 O 1.0870(4) 0.4067(4) 0.0942(3) 0.0314(9) Uani 1 1 d . . . . .
O19 O 0.4186(4) 0.6058(3) 0.8994(3) 0.0273(9) Uani 1 1 d . . . . .
N1 N 0.8841(4) 0.5657(4) 0.3881(3) 0.0209(9) Uani 1 1 d . . . . .
N7 N 0.8825(5) 0.4598(4) 0.1364(3) 0.0217(9) Uani 1 1 d . . . . .
H7 H 0.7964 0.4612 0.1159 0.026 Uiso 1 1 calc R . . . .
N11 N 0.6018(5) 0.6242(4) 0.6037(3) 0.0222(9) Uani 1 1 d . . . . .
N17 N 0.6196(5) 0.6434(4) 0.8566(3) 0.0230(9) Uani 1 1 d . . . . .
H17 H 0.7058 0.6565 0.8758 0.028 Uiso 1 1 calc R . . . .
C2 C 0.8439(6) 0.5178(4) 0.2971(4) 0.0233(11) Uani 1 1 d . . . . .
H2 H 0.7557 0.4885 0.2776 0.028 Uiso 1 1 calc R . . . .
C3 C 0.9311(5) 0.5107(4) 0.2304(4) 0.0196(10) Uani 1 1 d . . . . .
C4 C 1.0621(6) 0.5578(4) 0.2617(4) 0.0238(11) Uani 1 1 d . . . . .
H4 H 1.1218 0.5571 0.2189 0.029 Uiso 1 1 calc R . . . .
C5 C 1.1021(6) 0.6053(5) 0.3569(4) 0.0262(12) Uani 1 1 d . . . . .
H5 H 1.1893 0.6359 0.3787 0.031 Uiso 1 1 calc R . . . .
C6 C 1.0112(6) 0.6070(5) 0.4198(4) 0.0264(12) Uani 1 1 d . . . . .
H6 H 1.0386 0.6369 0.4841 0.032 Uiso 1 1 calc R . . . .
C8 C 0.9621(5) 0.4075(4) 0.0743(4) 0.0224(11) Uani 1 1 d . . . . .
C10 C 0.8847(6) 0.3521(5) -0.0203(4) 0.0309(13) Uani 1 1 d . . . . .
H10A H 0.9345 0.3596 -0.0693 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.7966 0.3810 -0.0307 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.8733 0.2802 -0.0217 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.6465(5) 0.6195(4) 0.6936(4) 0.0219(11) Uani 1 1 d . . . . .
H12 H 0.7334 0.5960 0.7095 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5655(6) 0.6490(4) 0.7643(4) 0.0210(10) Uani 1 1 d . . . . .
C14 C 0.4360(5) 0.6861(4) 0.7384(4) 0.0233(11) Uani 1 1 d . . . . .
H14 H 0.3804 0.7089 0.7837 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3927(6) 0.6881(5) 0.6448(5) 0.0279(12) Uani 1 1 d . . . . .
H15 H 0.3066 0.7115 0.6267 0.033 Uiso 1 1 calc R . . . .
C16 C 0.4759(6) 0.6557(5) 0.5772(4) 0.0263(12) Uani 1 1 d . . . . .
H16 H 0.4448 0.6558 0.5140 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5437(6) 0.6182(4) 0.9184(4) 0.0240(11) Uani 1 1 d . . . . .
C20 C 0.6263(6) 0.6101(5) 1.0120(4) 0.0296(13) Uani 1 1 d . . . . .
H20A H 0.6062 0.6660 1.0616 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.7219 0.6136 1.0086 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.6033 0.5456 1.0253 0.044 Uiso 1 1 calc GR . . . .
I2 I 0.24591(3) 0.90438(2) 0.49850(2) 0.02091(12) Uani 1 1 d . . . . .
O29 O 0.7861(4) 1.0934(3) 0.8954(3) 0.0275(9) Uani 1 1 d . . . . .
O39 O -0.2944(4) 0.8883(4) 0.1003(3) 0.0319(9) Uani 1 1 d . . . . .
N21 N 0.4439(5) 0.9290(4) 0.6023(3) 0.0220(9) Uani 1 1 d . . . . .
N27 N 0.5632(5) 1.0358(4) 0.8538(3) 0.0225(9) Uani 1 1 d . . . . .
H27 H 0.4873 1.0335 0.8745 0.027 Uiso 1 1 calc R . . . .
N31 N 0.0491(5) 0.8733(4) 0.3933(3) 0.0230(9) Uani 1 1 d . . . . .
N37 N -0.0699(5) 0.8602(4) 0.1440(3) 0.0224(9) Uani 1 1 d . . . . .
H37 H 0.0075 0.8526 0.1247 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4473(5) 0.9770(4) 0.6936(4) 0.0218(11) Uani 1 1 d . . . . .
H22 H 0.3685 1.0059 0.7130 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5662(5) 0.9843(4) 0.7601(4) 0.0203(10) Uani 1 1 d . . . . .
C24 C 0.6831(6) 0.9375(4) 0.7299(4) 0.0236(11) Uani 1 1 d . . . . .
H24 H 0.7636 0.9389 0.7728 0.028 Uiso 1 1 calc R . . . .
C25 C 0.6753(6) 0.8889(5) 0.6342(4) 0.0262(12) Uani 1 1 d . . . . .
H25 H 0.7515 0.8579 0.6124 0.031 Uiso 1 1 calc R . . . .
C26 C 0.5550(6) 0.8865(5) 0.5717(4) 0.0265(12) Uani 1 1 d . . . . .
H26 H 0.5511 0.8552 0.5077 0.032 Uiso 1 1 calc R . . . .
C28 C 0.6723(6) 1.0901(4) 0.9159(4) 0.0232(11) Uani 1 1 d . . . . .
C30 C 0.6387(7) 1.1423(5) 1.0121(4) 0.0321(13) Uani 1 1 d . . . . .
H30A H 0.6950 1.1165 1.0605 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.5442 1.1281 1.0133 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.6556 1.2155 1.0236 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.0455(5) 0.8790(4) 0.3034(4) 0.0229(11) Uani 1 1 d . . . . .
H32 H 0.1239 0.9010 0.2853 0.028 Uiso 1 1 calc R . . . .
C33 C -0.0729(5) 0.8528(4) 0.2361(4) 0.0200(10) Uani 1 1 d . . . . .
C34 C -0.1891(6) 0.8186(4) 0.2654(4) 0.0241(11) Uani 1 1 d . . . . .
H34 H -0.2695 0.7987 0.2222 0.029 Uiso 1 1 calc R . . . .
C35 C -0.1821(6) 0.8149(5) 0.3601(4) 0.0261(12) Uani 1 1 d . . . . .
H35 H -0.2583 0.7928 0.3806 0.031 Uiso 1 1 calc R . . . .
C36 C -0.0616(6) 0.8440(4) 0.4234(4) 0.0232(11) Uani 1 1 d . . . . .
H36 H -0.0575 0.8432 0.4870 0.028 Uiso 1 1 calc R . . . .
C38 C -0.1793(6) 0.8786(4) 0.0809(4) 0.0246(11) Uani 1 1 d . . . . .
C40 C -0.1449(7) 0.8847(5) -0.0142(4) 0.0323(13) Uani 1 1 d . . . . .
H40A H -0.2237 0.8633 -0.0626 0.048 Uiso 1 1 calc GR . . . .
H40B H -0.0714 0.8403 -0.0285 0.048 Uiso 1 1 calc GR . . . .
H40C H -0.1176 0.9545 -0.0119 0.048 Uiso 1 1 calc GR . . . .
P101 P 0.43210(14) 0.69036(11) 0.25776(10) 0.0213(3) Uani 1 1 d . . . . .
F102 F 0.4977(4) 0.7917(4) 0.3335(4) 0.0544(13) Uani 1 1 d . . . . .
F103 F 0.5812(3) 0.6439(3) 0.2572(3) 0.0302(7) Uani 1 1 d . . . . .
F104 F 0.3663(4) 0.5889(3) 0.1828(3) 0.0445(10) Uani 1 1 d . . . . .
F105 F 0.2839(3) 0.7363(3) 0.2592(3) 0.0313(8) Uani 1 1 d . . . . .
F106 F 0.4128(4) 0.6377(4) 0.3425(3) 0.0543(13) Uani 1 1 d . . . . .
F107 F 0.4533(5) 0.7431(3) 0.1745(3) 0.0460(11) Uani 1 1 d . . . . .
P111 P 0.05499(13) 0.81155(11) 0.74013(10) 0.0215(3) Uani 1 1 d . . . . .
F112 F 0.2042(3) 0.8591(3) 0.7431(3) 0.0312(8) Uani 1 1 d . . . . .
F113 F 0.0329(5) 0.9031(3) 0.8267(3) 0.0473(11) Uani 1 1 d . . . . .
F114 F -0.0945(3) 0.7636(3) 0.7366(3) 0.0330(8) Uani 1 1 d . . . . .
F115 F 0.0761(4) 0.7205(4) 0.6521(4) 0.0613(15) Uani 1 1 d . . . . .
F116 F 0.1187(4) 0.7438(3) 0.8106(4) 0.0498(12) Uani 1 1 d . . . . .
F117 F -0.0074(4) 0.8797(4) 0.6681(4) 0.0537(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.251(4) . ?
I1 N11 2.250(4) . ?
O9 C8 1.228(7) . ?
O19 C18 1.229(7) . ?
N1 C2 1.333(7) . ?
N1 C6 1.340(8) . ?
N7 H7 0.8600 . ?
N7 C3 1.394(7) . ?
N7 C8 1.373(7) . ?
N11 C12 1.339(7) . ?
N11 C16 1.345(7) . ?
N17 H17 0.8600 . ?
N17 C13 1.393(7) . ?
N17 C18 1.366(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(8) . ?
C3 C4 1.401(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(8) . ?
C6 H6 0.9300 . ?
C8 C10 1.495(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.402(7) . ?
C13 C14 1.405(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(8) . ?
C16 H16 0.9300 . ?
C18 C20 1.509(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
I2 N21 2.254(4) . ?
I2 N31 2.256(4) . ?
O29 C28 1.219(7) . ?
O39 C38 1.222(7) . ?
N21 C22 1.339(7) . ?
N21 C26 1.337(8) . ?
N27 H27 0.8600 . ?
N27 C23 1.392(7) . ?
N27 C28 1.376(7) . ?
N31 C32 1.335(8) . ?
N31 C36 1.339(8) . ?
N37 H37 0.8600 . ?
N37 C33 1.385(7) . ?
N37 C38 1.370(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(7) . ?
C23 C24 1.406(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(8) . ?
C26 H26 0.9300 . ?
C28 C30 1.513(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.392(8) . ?
C33 C34 1.405(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(8) . ?
C36 H36 0.9300 . ?
C38 C40 1.510(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
P101 F102 1.595(4) . ?
P101 F103 1.606(3) . ?
P101 F104 1.592(4) . ?
P101 F105 1.596(3) . ?
P101 F106 1.601(4) . ?
P101 F107 1.587(4) . ?
P111 F112 1.600(4) . ?
P111 F113 1.589(4) . ?
P111 F114 1.602(4) . ?
P111 F115 1.596(4) . ?
P111 F116 1.585(4) . ?
P111 F117 1.602(4) . ?

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 177.23(17) . . ?
C2 N1 I1 122.5(4) . . ?
C2 N1 C6 121.3(5) . . ?
C6 N1 I1 116.1(4) . . ?
C3 N7 H7 117.6 . . ?
C8 N7 H7 117.6 . . ?
C8 N7 C3 124.7(5) . . ?
C12 N11 I1 120.6(4) . . ?
C12 N11 C16 121.2(5) . . ?
C16 N11 I1 118.0(4) . . ?
C13 N17 H17 118.1 . . ?
C18 N17 H17 118.1 . . ?
C18 N17 C13 123.8(5) . . ?
N1 C2 H2 119.2 . . ?
N1 C2 C3 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
N7 C3 C2 118.6(5) . . ?
N7 C3 C4 123.6(5) . . ?
C2 C3 C4 117.8(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 120.2(5) . . ?
N1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O9 C8 N7 122.9(5) . . ?
O9 C8 C10 122.4(5) . . ?
N7 C8 C10 114.7(5) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C12 H12 119.3 . . ?
N11 C12 C13 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
N17 C13 C12 118.3(5) . . ?
N17 C13 C14 123.8(5) . . ?
C12 C13 C14 117.8(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
N11 C16 C15 119.6(5) . . ?
N11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O19 C18 N17 122.4(5) . . ?
O19 C18 C20 123.4(5) . . ?
N17 C18 C20 114.2(5) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N21 I2 N31 177.85(17) . . ?
C22 N21 I2 120.9(4) . . ?
C26 N21 I2 117.7(4) . . ?
C26 N21 C22 121.1(5) . . ?
C23 N27 H27 117.5 . . ?
C28 N27 H27 117.5 . . ?
C28 N27 C23 125.1(5) . . ?
C32 N31 I2 120.9(4) . . ?
C32 N31 C36 121.6(5) . . ?
C36 N31 I2 117.3(4) . . ?
C33 N37 H37 117.1 . . ?
C38 N37 H37 117.1 . . ?
C38 N37 C33 125.9(5) . . ?
N21 C22 H22 119.3 . . ?
N21 C22 C23 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
N27 C23 C24 123.0(5) . . ?
C22 C23 N27 118.6(5) . . ?
C22 C23 C24 118.4(5) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
N21 C26 C25 120.5(5) . . ?
N21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O29 C28 N27 122.6(5) . . ?
O29 C28 C30 123.4(5) . . ?
N27 C28 C30 113.9(5) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N31 C32 H32 119.3 . . ?
N31 C32 C33 121.5(5) . . ?
C33 C32 H32 119.3 . . ?
N37 C33 C32 118.7(5) . . ?
N37 C33 C34 123.4(5) . . ?
C32 C33 C34 117.9(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
N31 C36 C35 120.0(5) . . ?
N31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O39 C38 N37 122.4(5) . . ?
O39 C38 C40 123.4(5) . . ?
N37 C38 C40 114.1(5) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F102 P101 F103 89.8(2) . . ?
F102 P101 F105 90.1(2) . . ?
F102 P101 F106 89.9(3) . . ?
F104 P101 F102 179.6(3) . . ?
F104 P101 F103 90.2(2) . . ?
F104 P101 F105 89.9(2) . . ?
F104 P101 F106 89.7(3) . . ?
F105 P101 F103 179.5(2) . . ?
F105 P101 F106 90.0(2) . . ?
F106 P101 F103 89.5(2) . . ?
F107 P101 F102 89.6(3) . . ?
F107 P101 F103 89.9(2) . . ?
F107 P101 F104 90.8(3) . . ?
F107 P101 F105 90.6(2) . . ?
F107 P101 F106 179.2(3) . . ?
F112 P111 F114 179.7(2) . . ?
F112 P111 F117 89.6(2) . . ?
F113 P111 F112 90.1(2) . . ?
F113 P111 F114 90.1(2) . . ?
F113 P111 F115 179.2(3) . . ?
F113 P111 F117 89.4(3) . . ?
F114 P111 F117 90.3(2) . . ?
F115 P111 F112 89.9(2) . . ?
F115 P111 F114 89.8(2) . . ?
F115 P111 F117 89.7(3) . . ?
F116 P111 F112 89.7(2) . . ?
F116 P111 F113 91.1(3) . . ?
F116 P111 F114 90.4(2) . . ?
F116 P111 F115 89.7(3) . . ?
F116 P111 F117 179.1(3) . . ?


_ins_header                      
;
TITL OHD383_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   9.926442  13.335083  14.687814 103.5037  99.4007  90.1715
ZERR    4.00   0.000255   0.000429   0.000523   0.0029   0.0025   0.0023
LATT  1
SFAC C H N O F P I
UNIT 56.00 64.00 16.00 8.00 24.00 4.00 4.00
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 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_3_1
_database_code_depnum_ccdc_archive 'CCDC 2193904'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 I N4 O2, F6 P'
_chemical_formula_sum            'C14 H16 F6 I N4 O2 P'
_chemical_formula_weight         544.18
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1008(4)
_cell_length_b                   10.1196(7)
_cell_length_c                   12.4667(6)
_cell_angle_alpha                98.710(5)
_cell_angle_beta                 92.055(4)
_cell_angle_gamma                105.936(5)
_cell_volume                     968.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      76.7460
_cell_measurement_theta_min      3.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.489
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 0 0.0236
0 6 0 0.0010
2 -1 7 0.1704
0 0 -8 0.1290
-4 1 4 0.1216
5 -2 0 0.1700
4 -1 -5 0.1870
-1 0 -8 0.1465

_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.025
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
0.3125 -6.3701 0.4091 0.0782 -0.9941 -0.0754
-0.3125 6.3701 -0.4091 -0.0782 0.9941 0.0754
2.1650 -0.5928 7.1112 0.9833 0.1821 -0.0006
-0.3420 0.0335 -7.9179 -0.9206 -0.1709 -0.3513
-4.4919 1.3998 4.4189 0.1192 0.0231 0.9926
5.2441 -1.5869 0.1872 0.4629 0.0848 -0.8824
4.3109 -1.3486 -4.8281 -0.1806 -0.0345 -0.9830
-1.2243 0.3030 -7.6592 -0.9657 -0.1791 -0.1878

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6849
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_min         3.599
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3895
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -12.00   1.00    1.00    --  -42.42 125.00 -30.00   41
  2  ω    -86.00 -60.00   1.00    1.00    --  -42.42 125.00 -30.00   26
  3  ω    -67.00  32.00   1.00    1.00    --  -42.42  37.00-120.00   99
  4  ω   -105.00 -18.00   1.00    1.00    --  -42.42 -37.00  60.00   87
  5  ω      6.00  77.00   1.00    1.00    --   42.42 -99.00 -60.00   71
  6  ω    106.00 178.00   1.00    1.00    --  112.00  61.00  60.00   72
  7  ω     38.00 109.00   1.00    1.00    --  112.00-111.00 -90.00   71
  8  ω     45.00 110.00   1.00    1.00    --  112.00 -77.00 -90.00   65
  9  ω     36.00  67.00   1.00    1.00    --  112.00-111.00-180.00   31
 10  ω     70.00 109.00   1.00    1.00    --  112.00-111.00  60.00   39
 11  ω     70.00 105.00   1.00    1.00    --  112.00-111.00-180.00   35
 12  ω     41.00  66.00   1.00    1.00    --  112.00-111.00  60.00   25
 13  ω     44.00  72.00   1.00    1.00    --  112.00-111.00-150.00   28
 14  ω     77.00 102.00   1.00    1.00    --  112.00-111.00-150.00   25
 15  ω    132.00 178.00   1.00    1.00    --  112.00  45.00 -30.00   46
 16  ω     87.00 173.00   1.00    1.00    --  112.00  30.00  30.00   86
 17  ω     88.00 114.00   1.00    1.00    --  112.00  45.00 -30.00   26
 18  ω     50.00 122.00   1.00    1.00    --  112.00 -61.00 -60.00   72
 19  ω     40.00 122.00   1.00    1.00    --  112.00 -61.00  30.00   82
 20  ω     78.00 120.00   1.00    1.00    --  112.00 178.00 -60.00   42
 21  ω     86.00 178.00   1.00    1.00    --  112.00  45.00 120.00   92
;
_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      0.0839657000
_diffrn_orient_matrix_UB_12      -0.0009251000
_diffrn_orient_matrix_UB_13      0.1126310000
_diffrn_orient_matrix_UB_21      0.0640289000
_diffrn_orient_matrix_UB_22      0.1604468000
_diffrn_orient_matrix_UB_23      0.0194935000
_diffrn_orient_matrix_UB_31      -0.1680078000
_diffrn_orient_matrix_UB_32      0.0069200000
_diffrn_orient_matrix_UB_33      0.0516484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3523
_reflns_number_total             3914
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 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    ?
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.062
_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)+(0.1403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 P101, F102, F103, F104, F105, F106, F107
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 P111, F112, F113, F114, F115, F116, F117
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Others
 Sof(P101)=Sof(F102)=Sof(F103)=Sof(F104)=Sof(F105)=Sof(F106)=Sof(F107)=1-FVAR(1)
 Sof(P111)=Sof(F112)=Sof(F113)=Sof(F114)=Sof(F115)=Sof(F116)=Sof(F117)=FVAR(1)
4.a Free rotating group:
 P101(F102,F103,F104,F105,F106,F107), P111(F112,F113,F114,F115,F116,F117)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N17(H17), C2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14),
 C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
;
_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 0.42168(4) 0.38317(3) 0.70541(2) 0.03705(18) Uani 1 1 d . . . . .
O9 O 0.0505(7) 0.6345(6) 0.2565(4) 0.0561(12) Uani 1 1 d . . . . .
O19 O 0.9169(8) 0.7704(6) 0.9069(4) 0.0636(15) Uani 1 1 d . . . . .
N1 N 0.2899(7) 0.3906(5) 0.5412(4) 0.0356(10) Uani 1 1 d . . . . .
N7 N 0.1599(7) 0.6604(6) 0.4320(4) 0.0411(11) Uani 1 1 d . . . . .
H7 H 0.1892 0.7187 0.4919 0.049 Uiso 1 1 calc R . . . .
N11 N 0.5595(7) 0.3929(6) 0.8664(4) 0.0383(11) Uani 1 1 d . . . . .
N17 N 0.8999(8) 0.6531(6) 1.0496(4) 0.0434(12) Uani 1 1 d . . . . .
H17 H 0.9414 0.6590 1.1151 0.052 Uiso 1 1 calc R . . . .
C2 C 0.2609(8) 0.5115(6) 0.5294(5) 0.0373(12) Uani 1 1 d . . . . .
H2 H 0.2958 0.5867 0.5862 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1794(7) 0.5275(6) 0.4339(4) 0.0348(11) Uani 1 1 d . . . . .
C4 C 0.1278(9) 0.4131(7) 0.3498(5) 0.0411(13) Uani 1 1 d . . . . .
H4 H 0.0707 0.4192 0.2855 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1631(9) 0.2907(7) 0.3641(5) 0.0457(14) Uani 1 1 d . . . . .
H5 H 0.1307 0.2140 0.3085 0.055 Uiso 1 1 calc R . . . .
C6 C 0.2457(9) 0.2808(6) 0.4596(5) 0.0423(13) Uani 1 1 d . . . . .
H6 H 0.2710 0.1985 0.4678 0.051 Uiso 1 1 calc R . . . .
C8 C 0.0995(8) 0.7086(7) 0.3458(5) 0.0406(12) Uani 1 1 d . . . . .
C10 C 0.0958(11) 0.8572(7) 0.3693(6) 0.0526(16) Uani 1 1 d . . . . .
H10A H 0.1876 0.9141 0.3356 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.1101 0.8886 0.4466 0.079 Uiso 1 1 calc GR . . . .
H10C H -0.0126 0.8642 0.3409 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.6801(8) 0.5143(7) 0.9064(5) 0.0392(12) Uani 1 1 d . . . . .
H12 H 0.6999 0.5880 0.8676 0.047 Uiso 1 1 calc R . . . .
C13 C 0.7749(8) 0.5295(6) 1.0053(5) 0.0375(12) Uani 1 1 d . . . . .
C14 C 0.7404(10) 0.4174(7) 1.0622(5) 0.0441(14) Uani 1 1 d . . . . .
H14 H 0.8024 0.4243 1.1280 0.053 Uiso 1 1 calc R . . . .
C15 C 0.6130(11) 0.2961(7) 1.0199(6) 0.0519(17) Uani 1 1 d . . . . .
H15 H 0.5880 0.2216 1.0578 0.062 Uiso 1 1 calc R . . . .
C16 C 0.5235(10) 0.2863(7) 0.9214(5) 0.0463(14) Uani 1 1 d . . . . .
H16 H 0.4376 0.2050 0.8931 0.056 Uiso 1 1 calc R . . . .
C18 C 0.9628(9) 0.7652(7) 0.9997(5) 0.0457(14) Uani 1 1 d . . . . .
C20 C 1.0943(11) 0.8861(9) 1.0694(6) 0.0593(18) Uani 1 1 d . . . . .
H20A H 1.1681 0.9399 1.0235 0.089 Uiso 1 1 calc GR . . . .
H20B H 1.1620 0.8513 1.1169 0.089 Uiso 1 1 calc GR . . . .
H20C H 1.0362 0.9440 1.1120 0.089 Uiso 1 1 calc GR . . . .
P101 P 0.3892(5) 0.9151(4) 0.7143(3) 0.0456(15) Uani 0.618(10) 1 d . U P A 1
F102 F 0.3551(10) 0.9634(6) 0.8401(3) 0.082(3) Uani 0.618(10) 1 d G U P A 1
F103 F 0.5469(8) 0.8598(7) 0.7559(6) 0.090(3) Uani 0.618(10) 1 d G U P A 1
F104 F 0.4233(9) 0.8669(7) 0.5885(3) 0.079(3) Uani 0.618(10) 1 d G U P A 1
F105 F 0.2316(7) 0.9705(8) 0.6727(6) 0.104(3) Uani 0.618(10) 1 d G U P A 1
F106 F 0.2554(9) 0.7623(5) 0.7143(5) 0.083(3) Uani 0.618(10) 1 d G U P A 1
F107 F 0.5230(8) 1.0681(5) 0.7143(5) 0.062(2) Uani 0.618(10) 1 d G U P A 1
P111 P 0.3724(9) 0.9187(6) 0.7159(5) 0.053(3) Uani 0.382(10) 1 d . U P A 2
F112 F 0.2551(13) 0.9976(10) 0.7899(8) 0.081(4) Uani 0.382(10) 1 d G U P A 2
F113 F 0.5102(13) 0.9456(12) 0.8208(8) 0.097(4) Uani 0.382(10) 1 d G U P A 2
F114 F 0.4898(14) 0.8398(10) 0.6420(10) 0.091(4) Uani 0.382(10) 1 d G U P A 2
F115 F 0.2347(13) 0.8917(11) 0.6111(7) 0.084(4) Uani 0.382(10) 1 d G U P A 2
F116 F 0.2667(13) 0.7709(7) 0.7490(9) 0.069(4) Uani 0.382(10) 1 d G U P A 2
F117 F 0.4782(13) 1.0664(8) 0.6828(9) 0.073(4) Uani 0.382(10) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.295(5) . ?
I1 N11 2.237(5) . ?
O9 C8 1.229(8) . ?
O19 C18 1.215(8) . ?
N1 C2 1.336(8) . ?
N1 C6 1.345(8) . ?
N7 H7 0.8600 . ?
N7 C3 1.401(8) . ?
N7 C8 1.373(8) . ?
N11 C12 1.354(8) . ?
N11 C16 1.336(9) . ?
N17 H17 0.8600 . ?
N17 C13 1.396(8) . ?
N17 C18 1.361(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(8) . ?
C3 C4 1.396(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(9) . ?
C6 H6 0.9300 . ?
C8 C10 1.496(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.393(8) . ?
C13 C14 1.397(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9300 . ?
C18 C20 1.511(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
P101 F102 1.6274 . ?
P101 F103 1.6276 . ?
P101 F104 1.6271 . ?
P101 F105 1.6271 . ?
P101 F106 1.6272 . ?
P101 F107 1.6275 . ?
P111 F112 1.6272 . ?
P111 F113 1.6276 . ?
P111 F114 1.6269 . ?
P111 F115 1.6271 . ?
P111 F116 1.6273 . ?
P111 F117 1.6275 . ?

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 175.75(17) . . ?
C2 N1 I1 116.5(4) . . ?
C2 N1 C6 120.9(5) . . ?
C6 N1 I1 122.6(4) . . ?
C3 N7 H7 116.1 . . ?
C8 N7 H7 116.1 . . ?
C8 N7 C3 127.7(5) . . ?
C12 N11 I1 116.2(4) . . ?
C16 N11 I1 122.2(5) . . ?
C16 N11 C12 121.5(6) . . ?
C13 N17 H17 116.6 . . ?
C18 N17 H17 116.6 . . ?
C18 N17 C13 126.7(5) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.5(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 N7 115.4(5) . . ?
C2 C3 C4 118.2(6) . . ?
C4 C3 N7 126.3(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 119.8(6) . . ?
N1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O9 C8 N7 122.3(6) . . ?
O9 C8 C10 122.7(6) . . ?
N7 C8 C10 114.9(6) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N11 C12 H12 119.8 . . ?
N11 C12 C13 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
N17 C13 C14 119.4(5) . . ?
C12 C13 N17 122.2(6) . . ?
C12 C13 C14 118.3(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 120.3(7) . . ?
N11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O19 C18 N17 123.6(6) . . ?
O19 C18 C20 121.6(7) . . ?
N17 C18 C20 114.8(6) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F102 P101 F103 90.0 . . ?
F102 P101 F107 90.0 . . ?
F104 P101 F102 180.0 . . ?
F104 P101 F103 90.0 . . ?
F104 P101 F106 90.0 . . ?
F104 P101 F107 90.0 . . ?
F105 P101 F102 90.0 . . ?
F105 P101 F103 180.0 . . ?
F105 P101 F104 90.0 . . ?
F105 P101 F106 90.0 . . ?
F105 P101 F107 90.0 . . ?
F106 P101 F102 90.0 . . ?
F106 P101 F103 90.0 . . ?
F106 P101 F107 180.0 . . ?
F107 P101 F103 90.0 . . ?
F112 P111 F113 90.0 . . ?
F112 P111 F116 90.0 . . ?
F112 P111 F117 90.0 . . ?
F114 P111 F112 180.0 . . ?
F114 P111 F113 90.0 . . ?
F114 P111 F115 90.0 . . ?
F114 P111 F116 90.0 . . ?
F114 P111 F117 90.0 . . ?
F115 P111 F112 90.0 . . ?
F115 P111 F113 180.0 . . ?
F115 P111 F116 90.0 . . ?
F115 P111 F117 90.0 . . ?
F116 P111 F113 90.0 . . ?
F116 P111 F117 179.98(6) . . ?
F117 P111 F113 90.0 . . ?


_ins_header                      
;
TITL OHD384-200K_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184   8.100771  10.119558  12.466745  98.7100  92.0552 105.9361
ZERR    2.00   0.000447   0.000721   0.000643   0.0050   0.0043   0.0055
LATT  1
SFAC C H N O F P I
UNIT 28.00 32.00 8.00 4.00 12.00 2.00 2.00
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 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/pentane'
