# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_crystal1
_database_code_depnum_ccdc_archive 'CCDC 2282324'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 H8 O2), 0.5(C12 H6 O2)'
_chemical_formula_sum            'C12 H6 O2'
_chemical_formula_weight         182.17
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   18.4305(12)
_cell_length_b                   3.7948(2)
_cell_length_c                   25.3173(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1770.69(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10219
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                2428
_reflns_number_total             2930
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 939 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.103
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(H23A)=Sof(O6)=1-FVAR(1)
 Sof(H23)=Sof(O4)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C23(H23), C23(H23A), C24(H24)
;
_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
C1 C 0.5759(4) 0.6933(18) 0.3717(3) 0.0606(18) Uani 1 1 d . . . . .
H1 H 0.538741 0.768844 0.393822 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6493(3) 0.7592(15) 0.3891(3) 0.0433(14) Uani 1 1 d . . . . .
C3 C 0.7158(3) 0.6861(12) 0.3632(2) 0.0400(13) Uani 1 1 d . . . . .
C4 C 0.7214(4) 0.5288(15) 0.3135(3) 0.0507(17) Uani 1 1 d . . . . .
H4 H 0.678066 0.461857 0.297605 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7853(5) 0.4599(18) 0.2848(3) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.778781 0.366528 0.251163 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8552(5) 0.5118(19) 0.2998(4) 0.070(3) Uani 1 1 d . . . . .
H6 H 0.889534 0.434969 0.275408 0.084 Uiso 1 1 calc R U . . .
C7 C 0.8844(4) 0.6610(19) 0.3454(3) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.934677 0.679330 0.346278 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8482(4) 0.7861(17) 0.3900(3) 0.0535(17) Uani 1 1 d . . . . .
H8 H 0.877415 0.867042 0.417325 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7740(3) 0.8048(13) 0.3985(2) 0.0406(14) Uani 1 1 d . . . . .
C10 C 0.7399(4) 0.9455(16) 0.4441(3) 0.0496(18) Uani 1 1 d . . . . .
C11 C 0.7774(6) 1.088(2) 0.4904(3) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.827809 1.084878 0.489804 0.091 Uiso 1 1 calc R U . A 1
C12 C 0.6657(4) 0.9174(18) 0.4376(3) 0.0482(15) Uani 1 1 d . . . . .
H12 H 0.631425 0.993102 0.462046 0.058 Uiso 1 1 calc R U . B 1
C13 C 0.6751(4) 0.776(2) 0.6328(3) 0.0620(19) Uani 1 1 d . . . . .
H13 H 0.713462 0.694476 0.612257 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6013(3) 0.7045(14) 0.6143(3) 0.0446(14) Uani 1 1 d . . . . .
C15 C 0.5338(3) 0.7852(13) 0.6403(2) 0.0396(13) Uani 1 1 d . . . . .
C16 C 0.5261(4) 0.9336(17) 0.6900(3) 0.0524(16) Uani 1 1 d . . . . .
H16 H 0.569057 0.992168 0.707095 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4642(5) 1.0049(18) 0.7169(3) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.471429 1.090803 0.750945 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3924(5) 0.9718(18) 0.7026(3) 0.071(3) Uani 1 1 d . . . . .
H18 H 0.358392 1.048298 0.727174 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3641(4) 0.834(2) 0.6542(4) 0.072(2) Uani 1 1 d . . . . .
C20 C 0.4011(4) 0.6998(16) 0.6116(3) 0.0556(17) Uani 1 1 d . . . . .
C21 C 0.4767(3) 0.6754(13) 0.6040(2) 0.0412(13) Uani 1 1 d . . . . .
C22 C 0.5113(3) 0.5295(14) 0.5580(3) 0.0373(14) Uani 1 1 d . . . . .
C23 C 0.4752(5) 0.391(2) 0.5121(3) 0.0615(18) Uani 1 1 d . . . . .
H23 H 0.424750 0.396763 0.513223 0.074 Uiso 0.652(19) 1 calc R U P C 1
H23A H 0.507497 0.262004 0.491558 0.074 Uiso 0.348(19) 1 calc R U P C 2
C24 C 0.5860(4) 0.5484(17) 0.5661(3) 0.0475(16) Uani 1 1 d . . . . .
H24 H 0.620766 0.467401 0.542388 0.057 Uiso 1 1 calc R U . . .
O1 O 0.5575(3) 0.5455(19) 0.3299(3) 0.0836(19) Uani 1 1 d . . . . .
O2 O 0.7498(5) 1.2054(19) 0.5282(3) 0.107(2) Uani 1 1 d . . . . .
O3 O 0.6896(3) 0.9336(18) 0.6731(3) 0.0802(19) Uani 1 1 d . . . . .
O4 O 0.5004(4) 0.2711(19) 0.4734(3) 0.063(3) Uani 0.652(19) 1 d . . P C 1
O6 O 0.4272(12) 0.391(8) 0.4961(8) 0.115(9) Uani 0.348(19) 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.445(9) . ?
C1 O1 1.244(10) . ?
C2 C3 1.417(8) . ?
C2 C12 1.400(10) . ?
C3 C4 1.396(9) . ?
C3 C9 1.467(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(9) . ?
C9 C10 1.417(9) . ?
C10 C11 1.465(10) . ?
C10 C12 1.382(11) . ?
C11 H11 0.9300 . ?
C11 O2 1.172(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.463(9) . ?
C13 O3 1.213(10) . ?
C14 C15 1.441(9) . ?
C14 C24 1.386(10) . ?
C15 C16 1.385(9) . ?
C15 C21 1.458(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.430(14) . ?
C19 C20 1.373(11) . ?
C20 C21 1.409(9) . ?
C21 C22 1.439(9) . ?
C22 C23 1.440(10) . ?
C22 C24 1.394(10) . ?
C23 H23 0.9300 . ?
C23 H23A 0.9300 . ?
C23 O4 1.176(10) . ?
C23 O6 0.972(19) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 116.8 . . ?
O1 C1 H1 116.8 . . ?
O1 C1 C2 126.3(7) . . ?
C3 C2 C1 129.4(6) . . ?
C12 C2 C1 123.0(6) . . ?
C12 C2 C3 107.7(5) . . ?
C2 C3 C9 106.9(5) . . ?
C4 C3 C2 124.4(6) . . ?
C4 C3 C9 128.7(6) . . ?
C3 C4 H4 116.3 . . ?
C3 C4 C5 127.4(7) . . ?
C5 C4 H4 116.3 . . ?
C4 C5 H5 115.8 . . ?
C6 C5 C4 128.5(8) . . ?
C6 C5 H5 115.8 . . ?
C5 C6 H6 114.5 . . ?
C5 C6 C7 131.0(8) . . ?
C7 C6 H6 114.5 . . ?
C6 C7 H7 115.7 . . ?
C8 C7 C6 128.7(7) . . ?
C8 C7 H7 115.7 . . ?
C7 C8 H8 116.0 . . ?
C9 C8 C7 128.0(7) . . ?
C9 C8 H8 116.0 . . ?
C8 C9 C3 127.6(6) . . ?
C8 C9 C10 125.7(6) . . ?
C10 C9 C3 106.7(6) . . ?
C9 C10 C11 125.6(7) . . ?
C12 C10 C9 108.2(6) . . ?
C12 C10 C11 126.1(7) . . ?
C10 C11 H11 116.9 . . ?
O2 C11 C10 126.2(10) . . ?
O2 C11 H11 116.9 . . ?
C2 C12 H12 124.7 . . ?
C10 C12 C2 110.5(6) . . ?
C10 C12 H12 124.7 . . ?
C14 C13 H13 117.8 . . ?
O3 C13 H13 117.8 . . ?
O3 C13 C14 124.4(7) . . ?
C15 C14 C13 128.1(6) . . ?
C24 C14 C13 123.4(6) . . ?
C24 C14 C15 108.5(5) . . ?
C14 C15 C21 106.0(5) . . ?
C16 C15 C14 126.2(6) . . ?
C16 C15 C21 127.9(6) . . ?
C15 C16 H16 115.7 . . ?
C17 C16 C15 128.6(7) . . ?
C17 C16 H16 115.7 . . ?
C16 C17 H17 114.5 . . ?
C16 C17 C18 131.0(9) . . ?
C18 C17 H17 114.5 . . ?
C17 C18 H18 116.2 . . ?
C17 C18 C19 127.6(7) . . ?
C19 C18 H18 116.2 . . ?
C20 C19 C18 128.8(7) . . ?
C19 C20 C21 128.5(7) . . ?
C20 C21 C15 127.5(6) . . ?
C20 C21 C22 125.0(6) . . ?
C22 C21 C15 107.4(5) . . ?
C21 C22 C23 126.1(6) . . ?
C24 C22 C21 107.5(6) . . ?
C24 C22 C23 126.4(6) . . ?
C22 C23 H23 115.4 . . ?
C22 C23 H23A 110.4 . . ?
O4 C23 C22 129.2(8) . . ?
O4 C23 H23 115.4 . . ?
O6 C23 C22 139.3(16) . . ?
O6 C23 H23A 110.4 . . ?
C14 C24 C22 110.6(6) . . ?
C14 C24 H24 124.7 . . ?
C22 C24 H24 124.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C9 -179.7(6) . . . . ?
C1 C2 C12 C10 179.6(5) . . . . ?
C2 C3 C4 C5 177.6(6) . . . . ?
C2 C3 C9 C8 179.8(5) . . . . ?
C2 C3 C9 C10 -0.2(6) . . . . ?
C3 C2 C12 C10 -0.6(7) . . . . ?
C3 C4 C5 C6 4.0(12) . . . . ?
C3 C9 C10 C11 178.5(6) . . . . ?
C3 C9 C10 C12 -0.1(6) . . . . ?
C4 C3 C9 C8 0.1(10) . . . . ?
C4 C3 C9 C10 -179.9(6) . . . . ?
C4 C5 C6 C7 -3.7(13) . . . . ?
C5 C6 C7 C8 3.0(14) . . . . ?
C6 C7 C8 C9 -2.8(12) . . . . ?
C7 C8 C9 C3 2.2(11) . . . . ?
C7 C8 C9 C10 -177.8(6) . . . . ?
C8 C9 C10 C11 -1.5(10) . . . . ?
C8 C9 C10 C12 179.9(5) . . . . ?
C9 C3 C4 C5 -2.7(10) . . . . ?
C9 C10 C11 O2 179.9(8) . . . . ?
C9 C10 C12 C2 0.5(7) . . . . ?
C11 C10 C12 C2 -178.2(6) . . . . ?
C12 C2 C3 C4 -179.8(6) . . . . ?
C12 C2 C3 C9 0.5(6) . . . . ?
C12 C10 C11 O2 -1.7(13) . . . . ?
C13 C14 C15 C16 -3.4(10) . . . . ?
C13 C14 C15 C21 177.2(5) . . . . ?
C13 C14 C24 C22 -177.1(5) . . . . ?
C14 C15 C16 C17 -177.8(6) . . . . ?
C14 C15 C21 C20 180.0(5) . . . . ?
C14 C15 C21 C22 0.7(6) . . . . ?
C15 C14 C24 C22 1.6(7) . . . . ?
C15 C16 C17 C18 -4.2(13) . . . . ?
C15 C21 C22 C23 -179.6(6) . . . . ?
C15 C21 C22 C24 0.2(6) . . . . ?
C16 C15 C21 C20 0.6(10) . . . . ?
C16 C15 C21 C22 -178.7(6) . . . . ?
C16 C17 C18 C19 3.1(14) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
C18 C19 C20 C21 -2.2(12) . . . . ?
C19 C20 C21 C15 0.5(10) . . . . ?
C19 C20 C21 C22 179.7(7) . . . . ?
C20 C21 C22 C23 1.1(10) . . . . ?
C20 C21 C22 C24 -179.1(5) . . . . ?
C21 C15 C16 C17 1.5(11) . . . . ?
C21 C22 C23 O4 179.4(8) . . . . ?
C21 C22 C23 O6 14(3) . . . . ?
C21 C22 C24 C14 -1.1(7) . . . . ?
C23 C22 C24 C14 178.7(6) . . . . ?
C24 C14 C15 C16 178.0(6) . . . . ?
C24 C14 C15 C21 -1.4(6) . . . . ?
C24 C22 C23 O4 -0.3(13) . . . . ?
C24 C22 C23 O6 -166(3) . . . . ?
O1 C1 C2 C3 2.4(11) . . . . ?
O1 C1 C2 C12 -177.9(7) . . . . ?
O3 C13 C14 C15 -3.8(11) . . . . ?
O3 C13 C14 C24 174.7(7) . . . . ?

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

data_crystal3
_database_code_depnum_ccdc_archive 'CCDC 2282326'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F4 I2, C12 H8 O2'
_chemical_formula_sum            'C18 H8 F4 I2 O2'
_chemical_formula_weight         586.04
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   4.1607(2)
_cell_length_b                   14.3681(5)
_cell_length_c                   16.2365(5)
_cell_angle_alpha                70.813(3)
_cell_angle_beta                 88.318(3)
_cell_angle_gamma                83.695(3)
_cell_volume                     911.15(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11764
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      1.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2707
_reflns_number_total             3181
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.076
_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)+(0.0219P)²+0.6027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C7(H7), C17(H17), C16(H16), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.81614(6) 0.40294(2) 0.35114(2) 0.05515(10) Uani 1 1 d . . . . .
I2 I 1.50850(6) 0.09942(2) 0.74700(2) 0.05975(11) Uani 1 1 d . . . . .
F1 F 0.8000(7) 0.42117(19) 0.54302(16) 0.0778(8) Uani 1 1 d . . . . .
F2 F 1.0865(8) 0.3092(2) 0.69129(15) 0.0822(9) Uani 1 1 d . . . . .
O2 O -0.2256(8) 0.9710(2) -0.08485(18) 0.0667(8) Uani 1 1 d . . . . .
O1 O 0.6331(8) 0.5287(2) 0.17607(18) 0.0700(9) Uani 1 1 d . . . . .
F4 F 1.2314(9) 0.1916(2) 0.40781(16) 0.0959(11) Uani 1 1 d . . . . .
F3 F 1.5024(9) 0.0769(2) 0.55783(18) 0.1002(11) Uani 1 1 d . . . . .
C4 C 1.3026(9) 0.1896(3) 0.6289(2) 0.0488(9) Uani 1 1 d . . . . .
C8 C 0.3226(10) 0.6772(3) 0.0923(2) 0.0448(9) Uani 1 1 d . . . . .
C12 C 0.2338(9) 0.7813(3) -0.0496(2) 0.0388(8) Uani 1 1 d . . . . .
C1 C 1.0112(9) 0.3107(3) 0.4703(2) 0.0476(9) Uani 1 1 d . . . . .
C18 C 0.4107(9) 0.6881(3) 0.0040(2) 0.0426(8) Uani 1 1 d . . . . .
C10 C 0.0477(9) 0.8215(3) 0.0077(2) 0.0414(8) Uani 1 1 d . . . . .
C9 C 0.1042(9) 0.7580(3) 0.0918(2) 0.0469(9) Uani 1 1 d . . . . .
H9 H 0.009406 0.767903 0.141251 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1249(10) 0.2783(3) 0.6215(2) 0.0518(10) Uani 1 1 d . . . . .
C11 C -0.1721(10) 0.9114(3) -0.0133(3) 0.0504(9) Uani 1 1 d . . . . .
H11 H -0.283094 0.924520 0.032895 0.061 Uiso 1 1 calc R U . . .
C2 C 0.9790(10) 0.3375(3) 0.5450(2) 0.0513(10) Uani 1 1 d . . . . .
C13 C 0.2467(10) 0.8242(3) -0.1397(2) 0.0518(10) Uani 1 1 d . . . . .
H13 H 0.122724 0.884883 -0.163167 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4358(11) 0.5994(3) 0.1704(2) 0.0558(10) Uani 1 1 d . . . . .
H7 H 0.347928 0.603727 0.222533 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6211(10) 0.6228(3) -0.0236(2) 0.0500(9) Uani 1 1 d . . . . .
H17 H 0.712502 0.567254 0.020302 0.060 Uiso 1 1 calc R U . . .
C5 C 1.3305(11) 0.1621(3) 0.5544(3) 0.0604(11) Uani 1 1 d . . . . .
C6 C 1.1913(11) 0.2222(3) 0.4777(2) 0.0610(11) Uani 1 1 d . . . . .
C16 C 0.7132(11) 0.6293(3) -0.1075(3) 0.0602(11) Uani 1 1 d . . . . .
H16 H 0.857077 0.577141 -0.112551 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4202(12) 0.7885(3) -0.1992(3) 0.0640(12) Uani 1 1 d . . . . .
H14 H 0.397313 0.828643 -0.257221 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6218(12) 0.7018(4) -0.1843(3) 0.0659(12) Uani 1 1 d . . . . .
H15 H 0.709352 0.690948 -0.234134 0.079 Uiso 1 1 calc R U . . .


_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 C1 2.081(3) . ?
I2 C4 2.076(3) . ?
F1 C2 1.334(4) . ?
F2 C3 1.347(4) . ?
O2 C11 1.205(4) . ?
O1 C7 1.215(5) . ?
F4 C6 1.345(5) . ?
F3 C5 1.333(5) . ?
C4 C3 1.372(5) . ?
C4 C5 1.387(6) . ?
C8 C18 1.432(5) . ?
C8 C9 1.392(5) . ?
C8 C7 1.438(5) . ?
C12 C18 1.465(5) . ?
C12 C10 1.418(5) . ?
C12 C13 1.392(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.373(6) . ?
C18 C17 1.385(5) . ?
C10 C9 1.380(5) . ?
C10 C11 1.446(5) . ?
C9 H9 0.9300 . ?
C3 C2 1.369(5) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.385(6) . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.381(6) . ?
C5 C6 1.364(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(6) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C4 I2 121.3(3) . . ?
C3 C4 C5 116.9(3) . . ?
C5 C4 I2 121.8(3) . . ?
C18 C8 C7 128.2(4) . . ?
C9 C8 C18 108.1(3) . . ?
C9 C8 C7 123.7(3) . . ?
C10 C12 C18 107.4(3) . . ?
C13 C12 C18 127.0(3) . . ?
C13 C12 C10 125.6(3) . . ?
C2 C1 I1 121.7(3) . . ?
C6 C1 I1 121.3(3) . . ?
C6 C1 C2 116.9(3) . . ?
C8 C18 C12 105.9(3) . . ?
C17 C18 C8 126.2(3) . . ?
C17 C18 C12 128.0(3) . . ?
C12 C10 C11 128.7(3) . . ?
C9 C10 C12 108.1(3) . . ?
C9 C10 C11 123.2(3) . . ?
C8 C9 H9 124.7 . . ?
C10 C9 C8 110.6(3) . . ?
C10 C9 H9 124.7 . . ?
F2 C3 C4 120.0(3) . . ?
F2 C3 C2 117.7(4) . . ?
C2 C3 C4 122.3(4) . . ?
O2 C11 C10 126.4(4) . . ?
O2 C11 H11 116.8 . . ?
C10 C11 H11 116.8 . . ?
F1 C2 C1 120.0(3) . . ?
F1 C2 C3 119.3(3) . . ?
C3 C2 C1 120.7(4) . . ?
C12 C13 H13 115.8 . . ?
C14 C13 C12 128.5(4) . . ?
C14 C13 H13 115.8 . . ?
O1 C7 C8 127.4(4) . . ?
O1 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C18 C17 H17 115.7 . . ?
C16 C17 C18 128.6(4) . . ?
C16 C17 H17 115.7 . . ?
F3 C5 C4 119.4(3) . . ?
F3 C5 C6 119.8(4) . . ?
C6 C5 C4 120.8(4) . . ?
F4 C6 C1 119.9(3) . . ?
F4 C6 C5 117.7(4) . . ?
C5 C6 C1 122.4(4) . . ?
C17 C16 H16 115.6 . . ?
C15 C16 C17 128.9(4) . . ?
C15 C16 H16 115.6 . . ?
C13 C14 H14 115.5 . . ?
C15 C14 C13 129.0(4) . . ?
C15 C14 H14 115.5 . . ?
C16 C15 C14 130.0(4) . . ?
C16 C15 H15 115.0 . . ?
C14 C15 H15 115.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C1 C2 F1 4.9(6) . . . . ?
I1 C1 C2 C3 -176.2(3) . . . . ?
I1 C1 C6 F4 -3.2(6) . . . . ?
I1 C1 C6 C5 177.8(4) . . . . ?
I2 C4 C3 F2 1.3(5) . . . . ?
I2 C4 C3 C2 -178.0(3) . . . . ?
I2 C4 C5 F3 -2.1(6) . . . . ?
I2 C4 C5 C6 179.5(4) . . . . ?
F2 C3 C2 F1 -1.7(6) . . . . ?
F2 C3 C2 C1 179.4(4) . . . . ?
F3 C5 C6 F4 0.8(7) . . . . ?
F3 C5 C6 C1 179.9(4) . . . . ?
C4 C3 C2 F1 177.6(4) . . . . ?
C4 C3 C2 C1 -1.3(7) . . . . ?
C4 C5 C6 F4 179.2(4) . . . . ?
C4 C5 C6 C1 -1.8(8) . . . . ?
C8 C18 C17 C16 179.6(4) . . . . ?
C12 C18 C17 C16 -0.4(7) . . . . ?
C12 C10 C9 C8 0.3(4) . . . . ?
C12 C10 C11 O2 -3.4(7) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C18 C8 C9 C10 -0.5(4) . . . . ?
C18 C8 C7 O1 1.3(7) . . . . ?
C18 C12 C10 C9 0.1(4) . . . . ?
C18 C12 C10 C11 -178.7(4) . . . . ?
C18 C12 C13 C14 1.8(7) . . . . ?
C18 C17 C16 C15 0.5(8) . . . . ?
C10 C12 C18 C8 -0.4(4) . . . . ?
C10 C12 C18 C17 179.6(4) . . . . ?
C10 C12 C13 C14 -179.3(4) . . . . ?
C9 C8 C18 C12 0.6(4) . . . . ?
C9 C8 C18 C17 -179.5(4) . . . . ?
C9 C8 C7 O1 -177.4(4) . . . . ?
C9 C10 C11 O2 178.0(4) . . . . ?
C3 C4 C5 F3 179.6(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C11 C10 C9 C8 179.1(4) . . . . ?
C2 C1 C6 F4 179.8(4) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
C13 C12 C18 C8 178.6(4) . . . . ?
C13 C12 C18 C17 -1.3(6) . . . . ?
C13 C12 C10 C9 -179.0(4) . . . . ?
C13 C12 C10 C11 2.2(6) . . . . ?
C13 C14 C15 C16 -2.1(9) . . . . ?
C7 C8 C18 C12 -178.3(4) . . . . ?
C7 C8 C18 C17 1.7(7) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C17 C16 C15 C14 1.4(9) . . . . ?
C5 C4 C3 F2 179.6(4) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C6 C1 C2 F1 -178.2(4) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?

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

data_crystal6
_database_code_depnum_ccdc_archive 'CCDC 2282327'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N2, C6 F4 I2'
_chemical_formula_sum            'C26 H14 F4 I2 N2'
_chemical_formula_weight         684.19
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.4440(8)
_cell_length_b                   8.5268(2)
_cell_length_c                   18.3966(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.377(3)
_cell_angle_gamma                90
_cell_volume                     4617.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.9521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10464
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             4025
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.041
_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)+(0.0222P)²+1.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C6(H6), C20(H20), C7(H7), C5(H5), C8(H8), C19(H19), C12(H12),
 C15(H15), C14(H14), C13(H13), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I2 I 0.44243(2) 0.70375(2) 0.09358(2) 0.03705(7) Uani 1 1 d . . . . .
I1 I 0.27043(2) 0.16444(2) 0.81675(2) 0.04797(7) Uani 1 1 d . . . . .
F2 F 0.19331(5) 0.06397(19) 1.07496(9) 0.0581(4) Uani 1 1 d . . . . .
F3 F 0.48264(6) 0.72415(16) -0.06816(8) 0.0513(4) Uani 1 1 d . . . . .
F1 F 0.20541(7) 0.0089(2) 0.93529(10) 0.0696(5) Uani 1 1 d . . . . .
F4 F 0.52497(6) 0.95029(17) -0.13874(8) 0.0516(4) Uani 1 1 d . . . . .
C10 C 0.35958(7) 0.0497(3) 0.46972(13) 0.0328(5) Uani 1 1 d . . . . .
C4 C 0.42112(8) -0.1012(3) 0.31282(14) 0.0399(6) Uani 1 1 d . . . . .
H4 H 0.425945 -0.048071 0.269545 0.048 Uiso 1 1 calc R U . . .
C1 C 0.36023(8) 0.1773(3) 0.42194(14) 0.0344(5) Uani 1 1 d . . . . .
H1 H 0.346460 0.273475 0.430600 0.041 Uiso 1 1 calc R U . . .
C3 C 0.39933(7) -0.0162(3) 0.36573(13) 0.0322(5) Uani 1 1 d . . . . .
C25 C 0.49069(8) 0.8601(3) -0.03334(13) 0.0343(5) Uani 1 1 d . . . . .
C11 C 0.33731(7) 0.0553(3) 0.54029(13) 0.0332(5) Uani 1 1 d . . . . .
C21 C 0.25722(8) 0.2186(3) 0.92556(14) 0.0395(6) Uani 1 1 d . . . . .
C9 C 0.38374(7) -0.0743(3) 0.43716(13) 0.0324(5) Uani 1 1 d . . . . .
C6 C 0.43386(9) -0.3644(3) 0.37027(17) 0.0491(7) Uani 1 1 d . . . . .
H6 H 0.448110 -0.459788 0.361845 0.059 Uiso 1 1 calc R U . . .
C23 C 0.22135(8) 0.1587(3) 1.03864(15) 0.0411(6) Uani 1 1 d . . . . .
C20 C 0.43222(8) 0.2590(3) 0.26187(14) 0.0377(6) Uani 1 1 d . . . . .
H20 H 0.456200 0.192702 0.274576 0.045 Uiso 1 1 calc R U . . .
C26 C 0.51298(8) 0.9782(3) -0.06929(12) 0.0342(5) Uani 1 1 d . . . . .
C2 C 0.38432(7) 0.1414(3) 0.35935(13) 0.0328(5) Uani 1 1 d . . . . .
C7 C 0.41261(9) -0.3515(3) 0.43626(17) 0.0502(7) Uani 1 1 d . . . . .
H7 H 0.413635 -0.440776 0.465292 0.060 Uiso 1 1 calc R U . . .
C22 C 0.22798(9) 0.1296(3) 0.96645(15) 0.0426(6) Uani 1 1 d . . . . .
C5 C 0.43684(9) -0.2553(3) 0.31527(16) 0.0466(6) Uani 1 1 d . . . . .
H5 H 0.451421 -0.289480 0.273878 0.056 Uiso 1 1 calc R U . . .
N2 N 0.40448(8) 0.4646(2) 0.18394(12) 0.0451(5) Uani 1 1 d . . . . .
C8 C 0.38997(9) -0.2240(3) 0.46525(15) 0.0410(6) Uani 1 1 d . . . . .
H8 H 0.377053 -0.241499 0.510170 0.049 Uiso 1 1 calc R U . . .
C24 C 0.47696(8) 0.8805(3) 0.03742(13) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.29377(8) 0.0901(3) 0.67445(12) 0.0496(6) Uani 1 1 d . . . . .
C16 C 0.39166(8) 0.2521(3) 0.29949(13) 0.0326(5) Uani 1 1 d . . . . .
C19 C 0.43652(9) 0.3648(3) 0.20571(14) 0.0418(6) Uani 1 1 d . . . . .
H19 H 0.463856 0.366268 0.181412 0.050 Uiso 1 1 calc R U . . .
C12 C 0.35201(9) -0.0242(3) 0.60248(14) 0.0433(6) Uani 1 1 d . . . . .
H12 H 0.376942 -0.090980 0.600868 0.052 Uiso 1 1 calc R U . . .
C15 C 0.29956(9) 0.1512(3) 0.54857(14) 0.0423(6) Uani 1 1 d . . . . .
H15 H 0.287585 0.205318 0.508632 0.051 Uiso 1 1 calc R U . . .
C14 C 0.27973(9) 0.1669(3) 0.61510(15) 0.0483(7) Uani 1 1 d . . . . .
H14 H 0.255184 0.234797 0.618791 0.058 Uiso 1 1 calc R U . . .
C13 C 0.32933(10) -0.0034(4) 0.66682(15) 0.0516(7) Uani 1 1 d . . . . .
H13 H 0.339731 -0.058799 0.707466 0.062 Uiso 1 1 calc R U . . .
C17 C 0.35837(8) 0.3593(3) 0.27772(14) 0.0398(6) Uani 1 1 d . . . . .
H17 H 0.330857 0.362146 0.301461 0.048 Uiso 1 1 calc R U . . .
C18 C 0.36599(9) 0.4610(3) 0.22119(15) 0.0464(6) Uani 1 1 d . . . . .
H18 H 0.343070 0.531313 0.208120 0.056 Uiso 1 1 calc R U . . .


_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
I2 C24 2.103(2) . ?
I1 C21 2.100(3) . ?
F2 C23 1.345(3) . ?
F3 C25 1.343(3) . ?
F1 C22 1.346(3) . ?
F4 C26 1.355(3) . ?
C10 C1 1.399(3) . ?
C10 C11 1.469(3) . ?
C10 C9 1.415(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(3) . ?
C4 C5 1.393(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(3) . ?
C3 C9 1.487(3) . ?
C3 C2 1.418(3) . ?
C25 C26 1.379(3) . ?
C25 C24 1.383(3) . ?
C11 C12 1.390(3) . ?
C11 C15 1.391(3) . ?
C21 C23 1.380(4) 7_557 ?
C21 C22 1.384(4) . ?
C9 C8 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C6 C5 1.379(4) . ?
C23 C22 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C16 1.396(3) . ?
C20 C19 1.380(3) . ?
C26 C24 1.370(3) 5_675 ?
C2 C16 1.471(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(4) . ?
C5 H5 0.9300 . ?
N2 C19 1.325(3) . ?
N2 C18 1.339(3) . ?
C8 H8 0.9300 . ?
N1 C14 1.330(4) . ?
N1 C13 1.326(4) . ?
C16 C17 1.392(3) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(4) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C10 C11 122.9(2) . . ?
C1 C10 C9 107.5(2) . . ?
C9 C10 C11 129.6(2) . . ?
C3 C4 H4 115.5 . . ?
C3 C4 C5 129.1(3) . . ?
C5 C4 H4 115.5 . . ?
C10 C1 H1 124.4 . . ?
C10 C1 C2 111.2(2) . . ?
C2 C1 H1 124.4 . . ?
C4 C3 C9 127.3(2) . . ?
C4 C3 C2 125.9(2) . . ?
C2 C3 C9 106.63(19) . . ?
F3 C25 C26 118.8(2) . . ?
F3 C25 C24 120.3(2) . . ?
C26 C25 C24 120.8(2) . . ?
C12 C11 C10 125.1(2) . . ?
C12 C11 C15 115.5(2) . . ?
C15 C11 C10 119.4(2) . . ?
C23 C21 I1 121.90(18) 7_557 . ?
C23 C21 C22 116.1(2) 7_557 . ?
C22 C21 I1 121.98(19) . . ?
C10 C9 C3 107.12(19) . . ?
C8 C9 C10 126.4(2) . . ?
C8 C9 C3 126.5(2) . . ?
C7 C6 H6 115.5 . . ?
C5 C6 H6 115.5 . . ?
C5 C6 C7 128.9(3) . . ?
F2 C23 C21 119.8(2) . 7_557 ?
F2 C23 C22 118.4(2) . . ?
C22 C23 C21 121.7(2) . 7_557 ?
C16 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C16 119.6(2) . . ?
F4 C26 C25 117.5(2) . . ?
F4 C26 C24 120.0(2) . 5_675 ?
C24 C26 C25 122.5(2) 5_675 . ?
C1 C2 C3 107.6(2) . . ?
C1 C2 C16 124.2(2) . . ?
C3 C2 C16 128.3(2) . . ?
C6 C7 H7 115.5 . . ?
C6 C7 C8 129.1(3) . . ?
C8 C7 H7 115.5 . . ?
F1 C22 C21 119.7(2) . . ?
F1 C22 C23 118.1(2) . . ?
C23 C22 C21 122.2(2) . . ?
C4 C5 H5 115.4 . . ?
C6 C5 C4 129.3(3) . . ?
C6 C5 H5 115.4 . . ?
C19 N2 C18 115.9(2) . . ?
C9 C8 C7 129.6(3) . . ?
C9 C8 H8 115.2 . . ?
C7 C8 H8 115.2 . . ?
C25 C24 I2 121.87(17) . . ?
C26 C24 I2 121.49(17) 5_675 . ?
C26 C24 C25 116.6(2) 5_675 . ?
C13 N1 C14 116.1(2) . . ?
C20 C16 C2 122.8(2) . . ?
C17 C16 C20 115.8(2) . . ?
C17 C16 C2 121.5(2) . . ?
C20 C19 H19 117.7 . . ?
N2 C19 C20 124.6(2) . . ?
N2 C19 H19 117.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C15 H15 119.6 . . ?
C14 C15 C11 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
N1 C14 C15 123.5(3) . . ?
N1 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
N1 C13 C12 124.5(3) . . ?
N1 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 123.8(2) . . ?
N2 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C21 C22 F1 -3.3(3) . . . . ?
I1 C21 C22 C23 176.0(2) . . . . ?
F2 C23 C22 F1 1.1(4) . . . . ?
F2 C23 C22 C21 -178.2(2) . . . . ?
F3 C25 C26 F4 0.9(3) . . . . ?
F3 C25 C26 C24 -179.1(2) . . . 5_675 ?
F3 C25 C24 I2 -0.8(3) . . . . ?
F3 C25 C24 C26 179.2(2) . . . 5_675 ?
C10 C1 C2 C3 1.0(3) . . . . ?
C10 C1 C2 C16 -178.9(2) . . . . ?
C10 C11 C12 C13 176.9(2) . . . . ?
C10 C11 C15 C14 -175.8(2) . . . . ?
C10 C9 C8 C7 179.1(3) . . . . ?
C4 C3 C9 C10 -174.5(2) . . . . ?
C4 C3 C9 C8 2.9(4) . . . . ?
C4 C3 C2 C1 174.3(2) . . . . ?
C4 C3 C2 C16 -5.7(4) . . . . ?
C1 C10 C11 C12 -146.9(3) . . . . ?
C1 C10 C11 C15 30.3(3) . . . . ?
C1 C10 C9 C3 -0.3(3) . . . . ?
C1 C10 C9 C8 -177.7(2) . . . . ?
C1 C2 C16 C20 142.3(3) . . . . ?
C1 C2 C16 C17 -36.6(4) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C3 C9 C8 C7 2.2(4) . . . . ?
C3 C2 C16 C20 -37.6(4) . . . . ?
C3 C2 C16 C17 143.5(3) . . . . ?
C11 C10 C1 C2 179.0(2) . . . . ?
C11 C10 C9 C3 -179.7(2) . . . . ?
C11 C10 C9 C8 2.9(4) . . . . ?
C11 C12 C13 N1 -0.6(5) . . . . ?
C11 C15 C14 N1 -2.1(5) . . . . ?
C21 C23 C22 F1 -179.2(2) 7_557 . . . ?
C21 C23 C22 C21 1.5(5) 7_557 . . . ?
C9 C10 C1 C2 -0.4(3) . . . . ?
C9 C10 C11 C12 32.4(4) . . . . ?
C9 C10 C11 C15 -150.4(2) . . . . ?
C9 C3 C2 C1 -1.1(3) . . . . ?
C9 C3 C2 C16 178.8(2) . . . . ?
C6 C7 C8 C9 -2.2(5) . . . . ?
C23 C21 C22 F1 179.3(2) 7_557 . . . ?
C23 C21 C22 C23 -1.4(4) 7_557 . . . ?
C20 C16 C17 C18 1.5(4) . . . . ?
C26 C25 C24 I2 179.49(18) . . . . ?
C26 C25 C24 C26 -0.5(4) . . . 5_675 ?
C2 C3 C9 C10 0.9(2) . . . . ?
C2 C3 C9 C8 178.3(2) . . . . ?
C2 C16 C17 C18 -179.6(2) . . . . ?
C7 C6 C5 C4 3.3(5) . . . . ?
C5 C4 C3 C9 -5.6(4) . . . . ?
C5 C4 C3 C2 179.8(3) . . . . ?
C5 C6 C7 C8 -2.2(5) . . . . ?
C24 C25 C26 F4 -179.3(2) . . . . ?
C24 C25 C26 C24 0.6(4) . . . 5_675 ?
C16 C20 C19 N2 0.4(4) . . . . ?
C16 C17 C18 N2 0.2(4) . . . . ?
C19 C20 C16 C2 179.3(2) . . . . ?
C19 C20 C16 C17 -1.8(4) . . . . ?
C19 N2 C18 C17 -1.6(4) . . . . ?
C12 C11 C15 C14 1.7(4) . . . . ?
C15 C11 C12 C13 -0.5(4) . . . . ?
C14 N1 C13 C12 0.3(4) . . . . ?
C13 N1 C14 C15 1.1(4) . . . . ?
C18 N2 C19 C20 1.3(4) . . . . ?

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

data_crystal4
_database_code_depnum_ccdc_archive 'CCDC 2282325'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F4 I2, C12 H8 O2'
_chemical_formula_sum            'C18 H8 F4 I2 O2'
_chemical_formula_weight         586.04
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.4786(8)
_cell_length_b                   8.5409(7)
_cell_length_c                   14.6445(11)
_cell_angle_alpha                75.696(9)
_cell_angle_beta                 77.440(10)
_cell_angle_gamma                88.124(8)
_cell_volume                     884.49(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9059
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2612
_reflns_number_total             3098
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.003
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.078
_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)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C14(H14), C10(H10), C18(H18), C17(H17), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I2 I 0.44128(6) 1.07860(5) 0.12857(2) 0.05059(19) Uani 1 1 d . . . . .
I1 I 0.41366(6) 0.83894(5) 0.38070(2) 0.05101(19) Uani 1 1 d . . . . .
F4 F 0.0575(6) 0.6322(5) 0.4371(3) 0.0726(12) Uani 1 1 d . . . . .
F1 F 0.0996(8) 0.9759(6) 0.0689(3) 0.0856(15) Uani 1 1 d . . . . .
O1 O 0.6775(7) 0.7965(6) 0.5107(3) 0.0664(13) Uani 1 1 d . . . . .
F3 F -0.1952(6) 0.5870(6) 0.3409(4) 0.0822(14) Uani 1 1 d . . . . .
F2 F -0.1782(7) 0.7590(7) 0.1587(5) 0.0982(18) Uani 1 1 d . . . . .
O2 O 0.6790(7) 0.3526(6) 0.9846(3) 0.0691(14) Uani 1 1 d . . . . .
C13 C 1.1195(7) 0.8615(7) 0.6473(4) 0.0428(13) Uani 1 1 d . . . . .
H13 H 1.188542 0.938342 0.596442 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2172(8) 0.8279(7) 0.3010(4) 0.0425(13) Uani 1 1 d . . . . .
C8 C 0.6704(9) 0.4969(7) 0.8244(4) 0.0455(14) Uani 1 1 d . . . . .
C16 C 0.6717(9) 0.6377(8) 0.6705(4) 0.0444(14) Uani 1 1 d . . . . .
C9 C 0.8321(8) 0.5966(7) 0.7934(4) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.2280(8) 0.9136(7) 0.2078(4) 0.0421(13) Uani 1 1 d . . . . .
C15 C 0.8331(8) 0.6884(7) 0.6932(4) 0.0397(12) Uani 1 1 d . . . . .
C7 C 0.5766(8) 0.5229(7) 0.7496(4) 0.0458(15) Uani 1 1 d . . . . .
H7 H 0.467295 0.471383 0.752168 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0695(9) 0.7210(8) 0.3445(5) 0.0528(16) Uani 1 1 d . . . . .
C14 C 0.9617(9) 0.7995(8) 0.6333(4) 0.0492(15) Uani 1 1 d . . . . .
H14 H 0.938690 0.840963 0.572088 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9564(10) 0.6085(9) 0.8451(5) 0.0577(17) Uani 1 1 d . . . . .
H10 H 0.931238 0.540545 0.906895 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6032(10) 0.3835(8) 0.9177(4) 0.0537(16) Uani 1 1 d . . . . .
H18 H 0.491945 0.330394 0.926292 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6078(9) 0.6909(9) 0.5806(4) 0.0540(16) Uani 1 1 d . . . . .
H17 H 0.503663 0.638913 0.576445 0.065 Uiso 1 1 calc R U . . .
C3 C 0.0929(10) 0.8906(9) 0.1609(5) 0.0589(18) Uani 1 1 d . . . . .
C11 C 1.1120(10) 0.6999(10) 0.8251(6) 0.0658(19) Uani 1 1 d . . . . .
H11 H 1.177844 0.687647 0.873404 0.079 Uiso 1 1 calc R U . . .
C5 C -0.0595(9) 0.6988(8) 0.2980(6) 0.0592(18) Uani 1 1 d . . . . .
C12 C 1.1823(10) 0.8143(9) 0.7348(5) 0.0633(18) Uani 1 1 d . . . . .
H12 H 1.289590 0.867712 0.733554 0.076 Uiso 1 1 calc R U . . .
C4 C -0.0465(10) 0.7854(10) 0.2048(6) 0.0630(19) 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
I2 C2 2.100(6) . ?
I1 C1 2.083(6) . ?
F4 C6 1.365(8) . ?
F1 C3 1.356(8) . ?
O1 C17 1.214(8) . ?
F3 C5 1.351(8) . ?
F2 C4 1.362(8) . ?
O2 C18 1.205(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(9) . ?
C13 C12 1.422(9) . ?
C1 C2 1.367(8) . ?
C1 C6 1.390(9) . ?
C8 C9 1.425(9) . ?
C8 C7 1.395(8) . ?
C8 C18 1.462(8) . ?
C16 C15 1.426(8) . ?
C16 C7 1.391(8) . ?
C16 C17 1.460(8) . ?
C9 C15 1.482(8) . ?
C9 C10 1.341(10) . ?
C2 C3 1.382(9) . ?
C15 C14 1.370(8) . ?
C7 H7 0.9300 . ?
C6 C5 1.339(11) . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.359(10) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C3 C4 1.338(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.440(10) . ?
C5 C4 1.367(10) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C13 H13 118.1 . . ?
C14 C13 C12 123.8(6) . . ?
C12 C13 H13 118.1 . . ?
C2 C1 I1 124.3(5) . . ?
C2 C1 C6 118.1(6) . . ?
C6 C1 I1 117.5(5) . . ?
C9 C8 C18 128.6(6) . . ?
C7 C8 C9 109.0(5) . . ?
C7 C8 C18 122.4(6) . . ?
C15 C16 C17 128.2(6) . . ?
C7 C16 C15 109.2(5) . . ?
C7 C16 C17 122.6(6) . . ?
C8 C9 C15 106.2(5) . . ?
C10 C9 C8 127.1(6) . . ?
C10 C9 C15 126.7(6) . . ?
C1 C2 I2 124.0(5) . . ?
C1 C2 C3 119.0(6) . . ?
C3 C2 I2 117.0(4) . . ?
C16 C15 C9 106.1(5) . . ?
C14 C15 C16 126.3(5) . . ?
C14 C15 C9 127.7(6) . . ?
C8 C7 H7 125.2 . . ?
C16 C7 C8 109.5(5) . . ?
C16 C7 H7 125.2 . . ?
F4 C6 C1 119.1(6) . . ?
C5 C6 F4 118.6(6) . . ?
C5 C6 C1 122.3(7) . . ?
C13 C14 H14 114.1 . . ?
C15 C14 C13 131.8(6) . . ?
C15 C14 H14 114.1 . . ?
C9 C10 H10 113.6 . . ?
C9 C10 C11 132.8(7) . . ?
C11 C10 H10 113.6 . . ?
O2 C18 C8 125.9(7) . . ?
O2 C18 H18 117.1 . . ?
C8 C18 H18 117.1 . . ?
O1 C17 C16 126.4(6) . . ?
O1 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
F1 C3 C2 120.0(7) . . ?
C4 C3 F1 118.7(7) . . ?
C4 C3 C2 121.3(7) . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 124.9(7) . . ?
C12 C11 H11 117.6 . . ?
F3 C5 C4 120.5(7) . . ?
C6 C5 F3 120.6(7) . . ?
C6 C5 C4 118.8(6) . . ?
C13 C12 C11 132.4(6) . . ?
C13 C12 H12 113.8 . . ?
C11 C12 H12 113.8 . . ?
F2 C4 C5 117.7(7) . . ?
C3 C4 F2 121.9(7) . . ?
C3 C4 C5 120.4(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 C2 C3 F1 -1.7(9) . . . . ?
I2 C2 C3 C4 178.6(6) . . . . ?
I1 C1 C2 I2 -2.0(7) . . . . ?
I1 C1 C2 C3 177.1(5) . . . . ?
I1 C1 C6 F4 1.6(8) . . . . ?
I1 C1 C6 C5 -176.6(5) . . . . ?
F4 C6 C5 F3 -2.1(10) . . . . ?
F4 C6 C5 C4 -178.9(6) . . . . ?
F1 C3 C4 F2 1.8(12) . . . . ?
F1 C3 C4 C5 -179.1(7) . . . . ?
F3 C5 C4 F2 2.3(11) . . . . ?
F3 C5 C4 C3 -176.8(7) . . . . ?
C1 C2 C3 F1 179.1(6) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C1 C6 C5 F3 176.1(6) . . . . ?
C1 C6 C5 C4 -0.7(11) . . . . ?
C8 C9 C15 C16 0.0(6) . . . . ?
C8 C9 C15 C14 -179.9(6) . . . . ?
C8 C9 C10 C11 -178.4(8) . . . . ?
C16 C15 C14 C13 178.1(6) . . . . ?
C9 C8 C7 C16 -0.4(7) . . . . ?
C9 C8 C18 O2 -2.0(12) . . . . ?
C9 C15 C14 C13 -2.0(11) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C2 C1 C6 F4 178.9(6) . . . . ?
C2 C1 C6 C5 0.7(10) . . . . ?
C2 C3 C4 F2 -178.5(7) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C15 C16 C7 C8 0.4(7) . . . . ?
C15 C16 C17 O1 -4.8(12) . . . . ?
C15 C9 C10 C11 -0.1(14) . . . . ?
C7 C8 C9 C15 0.2(7) . . . . ?
C7 C8 C9 C10 178.7(7) . . . . ?
C7 C8 C18 O2 178.3(7) . . . . ?
C7 C16 C15 C9 -0.3(6) . . . . ?
C7 C16 C15 C14 179.7(6) . . . . ?
C7 C16 C17 O1 175.7(7) . . . . ?
C6 C1 C2 I2 -179.2(5) . . . . ?
C6 C1 C2 C3 -0.1(9) . . . . ?
C6 C5 C4 F2 179.2(7) . . . . ?
C6 C5 C4 C3 0.0(11) . . . . ?
C14 C13 C12 C11 0.9(13) . . . . ?
C10 C9 C15 C16 -178.5(7) . . . . ?
C10 C9 C15 C14 1.5(11) . . . . ?
C10 C11 C12 C13 -0.7(15) . . . . ?
C18 C8 C9 C15 -179.6(6) . . . . ?
C18 C8 C9 C10 -1.0(11) . . . . ?
C18 C8 C7 C16 179.4(6) . . . . ?
C17 C16 C15 C9 -179.8(6) . . . . ?
C17 C16 C15 C14 0.1(11) . . . . ?
C17 C16 C7 C8 180.0(6) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?

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

data_crystal7
_database_code_depnum_ccdc_archive 'CCDC 2282329'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N2, 2(C6 F4 I2)'
_chemical_formula_sum            'C32 H14 F8 I4 N2'
_chemical_formula_weight         1086.05
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   4.22529(16)
_cell_length_b                   34.4499(15)
_cell_length_c                   21.9267(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.425(4)
_cell_angle_gamma                90
_cell_volume                     3190.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4483
_reflns_number_total             5568
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.026
_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)+(0.0146P)²+2.3033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C1(H1), C20(H20), C17(H17), C5(H5), C14(H14), C15(H15),
 C12(H12), C7(H7), C19(H19), C13(H13), C18(H18), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I3 I 0.35984(6) 0.84509(2) 0.63782(2) 0.04615(9) Uani 1 1 d . . . . .
I2 I 1.29056(7) 0.40494(2) 0.56260(2) 0.04798(9) Uani 1 1 d . . . . .
I4 I 0.47324(7) 0.93408(2) 0.73051(2) 0.05276(10) Uani 1 1 d . . . . .
I1 I 0.97974(7) 0.34522(2) 0.68728(2) 0.05387(10) Uani 1 1 d . . . . .
F8 F 0.1413(7) 1.00109(7) 0.65892(14) 0.0639(8) Uani 1 1 d . . . . .
F5 F -0.0429(7) 0.87200(8) 0.52280(13) 0.0639(7) Uani 1 1 d . . . . .
F4 F 1.6305(7) 0.34555(8) 0.47577(13) 0.0666(8) Uani 1 1 d . . . . .
F7 F -0.2077(7) 1.00400(8) 0.55532(14) 0.0705(8) Uani 1 1 d . . . . .
F6 F -0.2968(7) 0.93939(9) 0.48761(14) 0.0727(9) Uani 1 1 d . . . . .
F3 F 1.7096(8) 0.26874(10) 0.47821(15) 0.0808(10) Uani 1 1 d . . . . .
F1 F 1.0962(8) 0.25949(9) 0.65170(15) 0.0794(9) Uani 1 1 d . . . . .
F2 F 1.4294(9) 0.22532(9) 0.56429(18) 0.0966(11) Uani 1 1 d . . . . .
C26 C 1.3305(9) 0.34445(12) 0.56536(19) 0.0380(10) Uani 1 1 d . . . . .
C28 C 0.0093(10) 0.90316(13) 0.5582(2) 0.0431(10) Uani 1 1 d . . . . .
C25 C 1.4965(10) 0.32516(13) 0.5212(2) 0.0445(11) Uani 1 1 d . . . . .
N1 N 1.1714(10) 0.48784(11) 0.58434(19) 0.0547(10) Uani 1 1 d . . . . .
C27 C 0.1846(9) 0.90050(11) 0.6122(2) 0.0374(10) Uani 1 1 d . . . . .
N2 N 0.5765(9) 0.77218(11) 0.6679(2) 0.0520(10) Uani 1 1 d . . . . .
C32 C 0.2311(9) 0.93367(12) 0.64646(19) 0.0357(9) Uani 1 1 d . . . . .
C16 C 0.7561(9) 0.69520(12) 0.6926(2) 0.0387(10) Uani 1 1 d . . . . .
C4 C 1.0120(10) 0.65920(12) 0.8151(2) 0.0447(11) Uani 1 1 d . . . . .
H4 H 0.933425 0.684412 0.814745 0.054 Uiso 1 1 calc R U . . .
C21 C 1.2016(9) 0.32183(12) 0.6114(2) 0.0415(10) Uani 1 1 d . . . . .
C30 C -0.0769(10) 0.97041(13) 0.5732(2) 0.0466(11) Uani 1 1 d . . . . .
C8 C 1.2559(10) 0.57515(13) 0.7865(2) 0.0451(11) Uani 1 1 d . . . . .
H8 H 1.315482 0.551481 0.769968 0.054 Uiso 1 1 calc R U . . .
C1 C 0.8980(10) 0.62680(12) 0.6596(2) 0.0436(10) Uani 1 1 d . . . . .
H1 H 0.842517 0.630058 0.618578 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9833(9) 0.63978(12) 0.7603(2) 0.0386(10) Uani 1 1 d . . . . .
C9 C 1.0908(10) 0.59986(11) 0.7469(2) 0.0389(10) Uani 1 1 d . . . . .
C2 C 0.8680(10) 0.65528(12) 0.7045(2) 0.0408(10) Uani 1 1 d . . . . .
C20 C 0.5656(9) 0.71605(12) 0.7312(2) 0.0444(11) Uani 1 1 d . . . . .
H20 H 0.492077 0.704603 0.766532 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8477(10) 0.71441(12) 0.6400(2) 0.0454(11) Uani 1 1 d . . . . .
H17 H 0.971165 0.701718 0.611679 0.054 Uiso 1 1 calc R U . . .
C5 C 1.1399(12) 0.64694(14) 0.8704(2) 0.0541(12) Uani 1 1 d . . . . .
H5 H 1.123121 0.664441 0.902422 0.065 Uiso 1 1 calc R U . . .
C10 C 1.0233(10) 0.59271(12) 0.6851(2) 0.0401(10) Uani 1 1 d . . . . .
C14 C 1.2441(12) 0.52266(14) 0.5623(2) 0.0556(13) Uani 1 1 d . . . . .
H14 H 1.327734 0.523830 0.523530 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1014(10) 0.96819(12) 0.6264(2) 0.0427(11) Uani 1 1 d . . . . .
C15 C 1.2036(11) 0.55701(13) 0.5931(2) 0.0498(12) Uani 1 1 d . . . . .
H15 H 1.260632 0.580434 0.575411 0.060 Uiso 1 1 calc R U . . .
C29 C -0.1207(10) 0.93795(14) 0.5392(2) 0.0474(11) Uani 1 1 d . . . . .
C11 C 1.0783(10) 0.55642(12) 0.6503(2) 0.0412(10) Uani 1 1 d . . . . .
C22 C 1.2296(11) 0.28236(14) 0.6092(2) 0.0492(11) Uani 1 1 d . . . . .
C12 C 0.9932(11) 0.52055(12) 0.6733(2) 0.0500(12) Uani 1 1 d . . . . .
H12 H 0.902793 0.518603 0.711459 0.060 Uiso 1 1 calc R U . . .
C24 C 1.5347(11) 0.28627(15) 0.5207(2) 0.0517(12) Uani 1 1 d . . . . .
C7 C 1.3443(11) 0.58082(15) 0.8473(2) 0.0547(12) Uani 1 1 d . . . . .
H7 H 1.456940 0.560482 0.865341 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4855(11) 0.75347(13) 0.7173(3) 0.0546(13) Uani 1 1 d . . . . .
H19 H 0.358379 0.766739 0.744312 0.066 Uiso 1 1 calc R U . . .
C13 C 1.0444(12) 0.48801(13) 0.6391(2) 0.0536(12) Uani 1 1 d . . . . .
H13 H 0.985772 0.464243 0.655424 0.064 Uiso 1 1 calc R U . . .
C23 C 1.3971(12) 0.26421(14) 0.5646(3) 0.0594(14) Uani 1 1 d . . . . .
C18 C 0.7546(11) 0.75228(13) 0.6300(2) 0.0528(12) Uani 1 1 d . . . . .
H18 H 0.820343 0.764552 0.594741 0.063 Uiso 1 1 calc R U . . .
C6 C 1.2899(12) 0.61213(15) 0.8849(2) 0.0577(13) Uani 1 1 d . . . . .
H6 H 1.362981 0.609607 0.925025 0.069 Uiso 1 1 calc R U . . .


_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
I3 C27 2.118(4) . ?
I2 C26 2.092(4) . ?
I4 C32 2.086(4) . ?
I1 C21 2.091(5) . ?
F8 C31 1.348(5) . ?
F5 C28 1.340(5) . ?
F4 C25 1.354(5) . ?
F7 C30 1.337(5) . ?
F6 C29 1.339(5) . ?
F3 C24 1.347(5) . ?
F1 C22 1.354(5) . ?
F2 C23 1.347(5) . ?
C26 C25 1.381(6) . ?
C26 C21 1.397(6) . ?
C28 C27 1.384(6) . ?
C28 C29 1.379(6) . ?
C25 C24 1.349(7) . ?
N1 C14 1.332(6) . ?
N1 C13 1.327(6) . ?
C27 C32 1.379(6) . ?
N2 C19 1.324(6) . ?
N2 C18 1.326(6) . ?
C32 C31 1.377(6) . ?
C16 C2 1.475(6) . ?
C16 C20 1.383(6) . ?
C16 C17 1.394(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(6) . ?
C4 C5 1.382(6) . ?
C21 C22 1.366(6) . ?
C30 C31 1.374(6) . ?
C30 C29 1.355(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(6) . ?
C8 C7 1.388(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(6) . ?
C1 C10 1.399(6) . ?
C3 C9 1.480(6) . ?
C3 C2 1.411(6) . ?
C9 C10 1.402(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.365(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(7) . ?
C10 C11 1.486(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9300 . ?
C15 C11 1.373(6) . ?
C11 C12 1.386(6) . ?
C22 C23 1.372(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(6) . ?
C24 C23 1.367(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.380(7) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 C26 I2 120.1(3) . . ?
C25 C26 C21 116.9(4) . . ?
C21 C26 I2 123.0(3) . . ?
F5 C28 C27 121.3(4) . . ?
F5 C28 C29 117.5(4) . . ?
C29 C28 C27 121.2(4) . . ?
F4 C25 C26 119.7(4) . . ?
C24 C25 F4 117.2(4) . . ?
C24 C25 C26 123.1(4) . . ?
C13 N1 C14 115.2(4) . . ?
C28 C27 I3 117.6(3) . . ?
C32 C27 I3 123.9(3) . . ?
C32 C27 C28 118.5(4) . . ?
C19 N2 C18 116.2(4) . . ?
C27 C32 I4 123.2(3) . . ?
C31 C32 I4 117.3(3) . . ?
C31 C32 C27 119.4(4) . . ?
C20 C16 C2 124.5(4) . . ?
C20 C16 C17 115.9(4) . . ?
C17 C16 C2 119.6(4) . . ?
C3 C4 H4 115.1 . . ?
C3 C4 C5 129.9(4) . . ?
C5 C4 H4 115.1 . . ?
C26 C21 I1 123.4(3) . . ?
C22 C21 I1 116.9(3) . . ?
C22 C21 C26 119.6(4) . . ?
F7 C30 C31 120.7(4) . . ?
F7 C30 C29 120.2(4) . . ?
C29 C30 C31 119.1(4) . . ?
C9 C8 H8 115.4 . . ?
C7 C8 H8 115.4 . . ?
C7 C8 C9 129.2(4) . . ?
C2 C1 H1 124.8 . . ?
C2 C1 C10 110.4(4) . . ?
C10 C1 H1 124.8 . . ?
C4 C3 C9 127.1(4) . . ?
C4 C3 C2 126.4(4) . . ?
C2 C3 C9 106.3(4) . . ?
C8 C9 C3 126.7(4) . . ?
C8 C9 C10 125.7(4) . . ?
C10 C9 C3 107.4(4) . . ?
C1 C2 C16 124.4(4) . . ?
C1 C2 C3 108.1(4) . . ?
C3 C2 C16 127.4(4) . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C4 C5 H5 115.4 . . ?
C4 C5 C6 129.1(5) . . ?
C6 C5 H5 115.4 . . ?
C1 C10 C9 107.8(4) . . ?
C1 C10 C11 124.3(4) . . ?
C9 C10 C11 127.9(4) . . ?
N1 C14 H14 117.8 . . ?
N1 C14 C15 124.3(4) . . ?
C15 C14 H14 117.8 . . ?
F8 C31 C32 120.9(4) . . ?
F8 C31 C30 117.5(4) . . ?
C30 C31 C32 121.6(4) . . ?
C14 C15 H15 120.3 . . ?
C11 C15 C14 119.4(4) . . ?
C11 C15 H15 120.3 . . ?
F6 C29 C28 119.8(4) . . ?
F6 C29 C30 120.0(4) . . ?
C30 C29 C28 120.2(4) . . ?
C15 C11 C10 121.6(4) . . ?
C15 C11 C12 117.1(4) . . ?
C12 C11 C10 121.2(4) . . ?
F1 C22 C21 121.1(5) . . ?
F1 C22 C23 117.2(5) . . ?
C21 C22 C23 121.7(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
F3 C24 C25 121.2(5) . . ?
F3 C24 C23 119.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
C8 C7 H7 115.2 . . ?
C6 C7 C8 129.6(5) . . ?
C6 C7 H7 115.2 . . ?
N2 C19 C20 124.5(5) . . ?
N2 C19 H19 117.7 . . ?
C20 C19 H19 117.7 . . ?
N1 C13 C12 125.0(4) . . ?
N1 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
F2 C23 C22 120.7(5) . . ?
F2 C23 C24 120.3(5) . . ?
C24 C23 C22 119.0(5) . . ?
N2 C18 C17 123.6(5) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C5 C6 H6 115.9 . . ?
C7 C6 C5 128.3(5) . . ?
C7 C6 H6 115.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I3 C27 C32 I4 -1.6(5) . . . . ?
I3 C27 C32 C31 -178.6(3) . . . . ?
I2 C26 C25 F4 -0.6(5) . . . . ?
I2 C26 C25 C24 179.1(3) . . . . ?
I2 C26 C21 I1 -4.6(5) . . . . ?
I2 C26 C21 C22 178.1(3) . . . . ?
I4 C32 C31 F8 2.5(5) . . . . ?
I4 C32 C31 C30 -176.4(3) . . . . ?
I1 C21 C22 F1 5.3(6) . . . . ?
I1 C21 C22 C23 -173.7(4) . . . . ?
F5 C28 C27 I3 -1.2(5) . . . . ?
F5 C28 C27 C32 179.7(4) . . . . ?
F5 C28 C29 F6 1.3(6) . . . . ?
F5 C28 C29 C30 179.7(4) . . . . ?
F4 C25 C24 F3 2.5(7) . . . . ?
F4 C25 C24 C23 -178.3(4) . . . . ?
F7 C30 C31 F8 -0.7(6) . . . . ?
F7 C30 C31 C32 178.3(4) . . . . ?
F7 C30 C29 F6 -0.4(7) . . . . ?
F7 C30 C29 C28 -178.8(4) . . . . ?
F3 C24 C23 F2 -1.7(7) . . . . ?
F3 C24 C23 C22 177.5(4) . . . . ?
F1 C22 C23 F2 -1.0(7) . . . . ?
F1 C22 C23 C24 179.8(4) . . . . ?
C26 C25 C24 F3 -177.2(4) . . . . ?
C26 C25 C24 C23 2.0(7) . . . . ?
C26 C21 C22 F1 -177.2(4) . . . . ?
C26 C21 C22 C23 3.7(7) . . . . ?
C28 C27 C32 I4 177.4(3) . . . . ?
C28 C27 C32 C31 0.4(6) . . . . ?
C25 C26 C21 I1 173.9(3) . . . . ?
C25 C26 C21 C22 -3.4(6) . . . . ?
C25 C24 C23 F2 179.0(4) . . . . ?
C25 C24 C23 C22 -1.8(7) . . . . ?
N1 C14 C15 C11 -0.5(8) . . . . ?
C27 C28 C29 F6 -178.1(4) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C27 C32 C31 F8 179.7(4) . . . . ?
C27 C32 C31 C30 0.7(6) . . . . ?
C16 C20 C19 N2 0.5(7) . . . . ?
C16 C17 C18 N2 -0.6(7) . . . . ?
C4 C3 C9 C8 -3.5(7) . . . . ?
C4 C3 C9 C10 -177.9(4) . . . . ?
C4 C3 C2 C16 0.3(7) . . . . ?
C4 C3 C2 C1 176.1(4) . . . . ?
C4 C5 C6 C7 -1.0(10) . . . . ?
C21 C26 C25 F4 -179.1(4) . . . . ?
C21 C26 C25 C24 0.6(6) . . . . ?
C21 C22 C23 F2 178.1(4) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C8 C9 C10 C1 -171.1(4) . . . . ?
C8 C9 C10 C11 7.5(7) . . . . ?
C8 C7 C6 C5 -2.5(10) . . . . ?
C1 C10 C11 C15 42.0(7) . . . . ?
C1 C10 C11 C12 -135.4(5) . . . . ?
C3 C4 C5 C6 3.8(9) . . . . ?
C3 C9 C10 C1 3.3(5) . . . . ?
C3 C9 C10 C11 -178.2(4) . . . . ?
C9 C8 C7 C6 0.8(9) . . . . ?
C9 C3 C2 C16 -175.1(4) . . . . ?
C9 C3 C2 C1 0.7(5) . . . . ?
C9 C10 C11 C15 -136.3(5) . . . . ?
C9 C10 C11 C12 46.3(7) . . . . ?
C2 C16 C20 C19 177.3(4) . . . . ?
C2 C16 C17 C18 -177.3(4) . . . . ?
C2 C1 C10 C9 -3.0(5) . . . . ?
C2 C1 C10 C11 178.4(4) . . . . ?
C2 C3 C9 C8 171.8(4) . . . . ?
C2 C3 C9 C10 -2.5(5) . . . . ?
C20 C16 C2 C1 142.5(5) . . . . ?
C20 C16 C2 C3 -42.4(7) . . . . ?
C20 C16 C17 C18 1.7(6) . . . . ?
C17 C16 C2 C1 -38.6(6) . . . . ?
C17 C16 C2 C3 136.5(5) . . . . ?
C17 C16 C20 C19 -1.7(6) . . . . ?
C5 C4 C3 C9 -1.0(8) . . . . ?
C5 C4 C3 C2 -175.5(5) . . . . ?
C10 C1 C2 C16 177.3(4) . . . . ?
C10 C1 C2 C3 1.4(5) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C14 N1 C13 C12 -1.6(8) . . . . ?
C14 C15 C11 C10 -178.7(4) . . . . ?
C14 C15 C11 C12 -1.2(7) . . . . ?
C31 C30 C29 F6 179.2(4) . . . . ?
C31 C30 C29 C28 0.8(7) . . . . ?
C15 C11 C12 C13 1.5(7) . . . . ?
C29 C28 C27 I3 178.1(3) . . . . ?
C29 C28 C27 C32 -0.9(6) . . . . ?
C29 C30 C31 F8 179.7(4) . . . . ?
C29 C30 C31 C32 -1.3(7) . . . . ?
C11 C12 C13 N1 -0.1(8) . . . . ?
C7 C8 C9 C3 3.5(8) . . . . ?
C7 C8 C9 C10 176.8(5) . . . . ?
C19 N2 C18 C17 -0.7(7) . . . . ?
C13 N1 C14 C15 1.9(8) . . . . ?
C18 N2 C19 C20 0.7(7) . . . . ?

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

data_crystal8
_database_code_depnum_ccdc_archive 'CCDC 2282328'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N2, C6 F3 I3'
_chemical_formula_sum            'C26 H14 F3 I3 N2'
_chemical_formula_weight         792.09
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   34.3394(16)
_cell_length_b                   7.4235(3)
_cell_length_c                   19.2266(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4901.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1600
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    3.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  63.00   0.50    5.16    --   -4.89  11.00 -90.00   94
  2  ω    -11.00  28.00   0.50    5.16    --   -4.89 -99.00  90.00   78
  3  ω    -64.00  -1.00   0.50    5.16    --    5.44 -11.00  96.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1879
_reflns_number_total             2202
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.051
_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)+(0.0205P)²+16.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C2(H2), C4(H4), C3(H3), C11(H11), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I2 I 0.500000 0.21268(6) 0.35990(2) 0.06512(15) Uani 1 2 d S T P . .
I1 I 0.58688(2) 0.30154(4) 0.63281(2) 0.05473(13) Uani 1 1 d . . . . .
F1 F 0.500000 0.3026(4) 0.67886(15) 0.0530(8) Uani 1 2 d S T P . .
F2 F 0.56814(6) 0.2447(4) 0.46996(13) 0.0692(7) Uani 1 1 d . . . . .
C15 C 0.500000 0.2437(7) 0.4677(3) 0.0425(11) Uani 1 2 d S T P . .
C9 C 0.76748(10) 0.4166(4) 0.92485(17) 0.0374(7) Uani 1 1 d . . . . .
H9 H 0.762011 0.367665 0.881406 0.045 Uiso 1 1 calc R U . . .
C8 C 0.73536(9) 0.4696(4) 0.96314(16) 0.0324(7) Uani 1 1 d . . . . .
C14 C 0.53416(9) 0.2556(5) 0.5047(2) 0.0437(8) Uani 1 1 d . . . . .
N1 N 0.64699(9) 0.3581(4) 0.74127(16) 0.0488(7) Uani 1 1 d . . . . .
C7 C 0.67299(15) 0.500000 1.000000 0.0396(11) Uani 1 2 d S T P . .
C6 C 0.69601(10) 0.4571(4) 0.94240(17) 0.0351(7) Uani 1 1 d . . . . .
C10 C 0.80659(10) 0.4259(5) 0.94185(18) 0.0430(8) Uani 1 1 d . . . . .
H10 H 0.823629 0.375365 0.909711 0.052 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.2858(7) 0.6095(3) 0.0387(11) Uani 1 2 d S T P . .
C13 C 0.53524(9) 0.2769(5) 0.57564(19) 0.0400(8) Uani 1 1 d . . . . .
C2 C 0.68074(10) 0.4427(5) 0.74909(19) 0.0465(9) Uani 1 1 d . . . . .
H2 H 0.693310 0.483546 0.709253 0.056 Uiso 1 1 calc R U . . .
C4 C 0.69835(10) 0.4741(5) 0.81212(18) 0.0411(8) Uani 1 1 d . . . . .
H4 H 0.722125 0.533861 0.813990 0.049 Uiso 1 1 calc R U . . .
C3 C 0.64524(10) 0.3267(5) 0.86508(18) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.631990 0.283499 0.903836 0.051 Uiso 1 1 calc R U . . .
C5 C 0.68056(10) 0.4162(4) 0.87301(16) 0.0359(7) Uani 1 1 d . . . . .
C11 C 0.82362(15) 0.500000 1.000000 0.0474(13) Uani 1 2 d S T P . .
H11 H 0.850706 0.500005 1.000001 0.057 Uiso 1 2 calc R U P . .
C1 C 0.63002(11) 0.3024(5) 0.7994(2) 0.0500(9) Uani 1 1 d . . . . .
H1 H 0.606268 0.243089 0.795631 0.060 Uiso 1 1 calc R U . . .
H7 H 0.6463(16) 0.500000 1.000000 0.049(15) Uiso 1 2 d S . P . .


_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
I2 C15 2.086(5) . ?
I1 C13 2.094(3) . ?
F1 C12 1.339(6) . ?
F2 C14 1.347(4) . ?
C15 C14 1.375(4) 12_655 ?
C15 C14 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(4) . ?
C9 C10 1.384(5) . ?
C8 C8 1.488(6) 4_567 ?
C8 C6 1.412(4) . ?
C14 C13 1.373(5) . ?
N1 C2 1.327(5) . ?
N1 C1 1.327(5) . ?
C7 C6 1.397(4) 4_567 ?
C7 C6 1.397(4) . ?
C7 H7 0.92(5) . ?
C6 C5 1.467(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(4) . ?
C12 C13 1.376(4) . ?
C12 C13 1.376(4) 12_655 ?
C2 H2 0.9300 . ?
C2 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C5 1.392(5) . ?
C3 C1 1.378(5) . ?
C11 H11 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C15 I2 121.4(2) 12_655 . ?
C14 C15 I2 121.4(2) . . ?
C14 C15 C14 117.1(5) 12_655 . ?
C8 C9 H9 115.3 . . ?
C8 C9 C10 129.3(3) . . ?
C10 C9 H9 115.3 . . ?
C9 C8 C8 126.40(19) . 4_567 ?
C9 C8 C6 126.5(3) . . ?
C6 C8 C8 106.80(18) . 4_567 ?
F2 C14 C15 118.6(4) . . ?
F2 C14 C13 118.4(3) . . ?
C13 C14 C15 123.0(3) . . ?
C2 N1 C1 115.8(3) . . ?
C6 C7 C6 111.1(4) 4_567 . ?
C6 C7 H7 124.4(2) . . ?
C6 C7 H7 124.4(2) 4_567 . ?
C8 C6 C5 128.0(3) . . ?
C7 C6 C8 107.6(3) . . ?
C7 C6 C5 124.3(3) . . ?
C9 C10 H10 115.7 . . ?
C11 C10 C9 128.6(4) . . ?
C11 C10 H10 115.7 . . ?
F1 C12 C13 118.4(2) . 12_655 ?
F1 C12 C13 118.4(2) . . ?
C13 C12 C13 123.2(5) . 12_655 ?
C14 C13 I1 123.6(2) . . ?
C14 C13 C12 116.9(3) . . ?
C12 C13 I1 119.5(3) . . ?
N1 C2 H2 117.8 . . ?
N1 C2 C4 124.4(4) . . ?
C4 C2 H2 117.8 . . ?
C2 C4 H4 120.1 . . ?
C2 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C5 C3 H3 120.2 . . ?
C1 C3 H3 120.2 . . ?
C1 C3 C5 119.6(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 C3 116.0(3) . . ?
C3 C5 C6 120.9(3) . . ?
C10 C11 C10 129.7(5) . 4_567 ?
C10 C11 H11 115.1 4_567 . ?
C10 C11 H11 115.1 . . ?
N1 C1 C3 124.4(4) . . ?
N1 C1 H1 117.8 . . ?
C3 C1 H1 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 C15 C14 F2 -0.7(6) . . . . ?
I2 C15 C14 C13 179.7(3) . . . . ?
F1 C12 C13 I1 -2.7(6) . . . . ?
F1 C12 C13 C14 178.5(4) . . . . ?
F2 C14 C13 I1 1.9(5) . . . . ?
F2 C14 C13 C12 -179.4(4) . . . . ?
C15 C14 C13 I1 -178.5(3) . . . . ?
C15 C14 C13 C12 0.2(6) . . . . ?
C9 C8 C6 C7 171.4(3) . . . . ?
C9 C8 C6 C5 -11.5(6) . . . . ?
C9 C10 C11 C10 4.4(3) . . . 4_567 ?
C8 C9 C10 C11 -4.0(6) . . . . ?
C8 C8 C6 C7 -2.2(4) 4_567 . . . ?
C8 C8 C6 C5 174.9(3) 4_567 . . . ?
C8 C6 C5 C4 -35.5(5) . . . . ?
C8 C6 C5 C3 149.1(4) . . . . ?
C14 C15 C14 F2 -179.9(3) 12_655 . . . ?
C14 C15 C14 C13 0.5(7) 12_655 . . . ?
N1 C2 C4 C5 -0.3(6) . . . . ?
C7 C6 C5 C4 141.2(3) . . . . ?
C7 C6 C5 C3 -34.2(5) . . . . ?
C6 C7 C6 C8 0.90(16) 4_567 . . . ?
C6 C7 C6 C5 -176.4(4) 4_567 . . . ?
C10 C9 C8 C8 -8.0(7) . . . 4_567 ?
C10 C9 C8 C6 179.6(3) . . . . ?
C13 C12 C13 I1 177.8(3) 12_655 . . . ?
C13 C12 C13 C14 -1.0(7) 12_655 . . . ?
C2 N1 C1 C3 -0.3(6) . . . . ?
C2 C4 C5 C6 -175.1(3) . . . . ?
C2 C4 C5 C3 0.5(5) . . . . ?
C5 C3 C1 N1 0.5(6) . . . . ?
C1 N1 C2 C4 0.1(5) . . . . ?
C1 C3 C5 C6 175.0(3) . . . . ?
C1 C3 C5 C4 -0.6(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_crystal5
_database_code_depnum_ccdc_archive 'CCDC 2282330'
loop_
_audit_author_name
_audit_author_address
'Catalin Maxim'
;University of Bucharest
Romania
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C6 F3 I3), 8(C12 H8 O2)'
_chemical_formula_sum            'C144 H64 F24 I24 O16'
_chemical_formula_weight         5551.55
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.2877(5)
_cell_length_b                   30.6219(7)
_cell_length_c                   28.2054(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.227(3)
_cell_angle_gamma                90
_cell_volume                     15632.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    79423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.6234
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10176
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82472
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.835
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14795
_reflns_number_total             26802
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1873
_refine_ls_number_reflns         26802
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.118
_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)+281.2046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C129-C130
 1.35 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
C129 \\sim C97: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C129(H129), C105(H105), C61(H61), C57(H57), C30(H30), C77(H77), C14(H14),
 C72(H72), C58(H58), C9(H9), C120(H120), C126(H126), C103(H103), C33(H33),
 C18(H18), C100(H100), C34(H34), C25(H25), C48(H48), C136(H136), C35(H35),
 C98(H98), C79(H79), C97(H97), C68(H68), C127(H127), C62(H62), C119(H119),
 C67(H67), C52(H52), C112(H112), C7(H7), C17(H17), C125(H125), C27(H27),
 C51(H51), C71(H71), C124(H124), C99(H99), C65(H65), C102(H102), C26(H26),
 C36(H36), C104(H104), C15(H15), C11(H11), C139(H139), C95(H95), C16(H16),
 C116(H116), C122(H122), C66(H66), C134(H134), C69(H69), C94(H94), C76(H76),
 C114(H114), C113(H113), C45(H45), C70(H70), C54(H54), C55(H55), C53(H53),
 C115(H115)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I3 I 0.16533(5) 1.05634(3) 0.32274(4) 0.0440(2) Uani 1 1 d . . . . .
I6 I -0.26453(5) 0.55686(3) 0.30334(4) 0.0449(2) Uani 1 1 d . . . . .
I17 I 0.66800(5) 0.20277(3) 0.33161(4) 0.0446(2) Uani 1 1 d . . . . .
I10 I 0.23387(5) 0.70229(3) 0.29817(4) 0.0464(2) Uani 1 1 d . . . . .
I20 I 1.06373(6) 0.05473(3) 0.44695(4) 0.0492(3) Uani 1 1 d . . . . .
I13 I 0.57160(6) 0.20322(3) 0.45882(4) 0.0515(3) Uani 1 1 d . . . . .
I4 I -0.29202(6) 0.75400(3) 0.29873(4) 0.0541(3) Uani 1 1 d . . . . .
I16 I 0.68706(6) 0.00595(3) 0.31557(4) 0.0544(3) Uani 1 1 d . . . . .
I1 I 0.19151(6) 1.25365(3) 0.32687(4) 0.0545(3) Uani 1 1 d . . . . .
I11 I 0.21260(6) 0.50538(3) 0.31221(4) 0.0548(3) Uani 1 1 d . . . . .
I8 I 0.13514(6) 0.70277(3) 0.42795(4) 0.0554(3) Uani 1 1 d . . . . .
I24 I 0.63920(6) -0.44278(3) 0.43031(4) 0.0563(3) Uani 1 1 d . . . . .
I2 I 0.46347(5) 1.14204(4) 0.32975(4) 0.0571(3) Uani 1 1 d . . . . .
I18 I 0.96170(5) 0.11632(4) 0.32349(4) 0.0586(3) Uani 1 1 d . . . . .
I5 I -0.56231(5) 0.64206(4) 0.30139(4) 0.0590(3) Uani 1 1 d . . . . .
I12 I -0.06026(5) 0.61659(4) 0.30773(4) 0.0582(3) Uani 1 1 d . . . . .
I21 I 1.36230(6) 0.14052(4) 0.46096(4) 0.0630(3) Uani 1 1 d . . . . .
I14 I 0.58397(6) 0.00576(3) 0.44512(5) 0.0624(3) Uani 1 1 d . . . . .
I19 I 1.08999(6) 0.25245(3) 0.45223(5) 0.0621(3) Uani 1 1 d . . . . .
I15 I 0.86360(6) 0.11133(4) 0.45927(5) 0.0660(3) Uani 1 1 d . . . . .
I22 I 0.60835(7) -0.24559(3) 0.42622(5) 0.0657(3) Uani 1 1 d . . . . .
I9 I 0.11699(7) 0.50563(3) 0.44065(5) 0.0674(3) Uani 1 1 d . . . . .
I7 I -0.15632(6) 0.61520(4) 0.44055(5) 0.0758(4) Uani 1 1 d . . . . .
I23 I 0.34298(6) -0.35881(4) 0.43843(5) 0.0782(4) Uani 1 1 d . . . . .
F2 F 0.3378(4) 1.0715(2) 0.3273(3) 0.054(2) Uani 1 1 d . . . . .
F5 F -0.4360(4) 0.5713(2) 0.3030(3) 0.055(2) Uani 1 1 d . . . . .
F4 F -0.4573(5) 0.7237(3) 0.2996(4) 0.063(3) Uani 1 1 d . . . . .
F16 F 0.8385(5) 0.1873(2) 0.3311(4) 0.060(2) Uani 1 1 d . . . . .
F1 F 0.1256(4) 1.1580(2) 0.3241(3) 0.055(2) Uani 1 1 d . . . . .
F11 F 0.0633(4) 0.6873(2) 0.3019(4) 0.059(2) Uani 1 1 d . . . . .
F3 F 0.3583(5) 1.2234(3) 0.3297(4) 0.064(3) Uani 1 1 d . . . . .
F6 F -0.2253(4) 0.6583(2) 0.3024(3) 0.055(2) Uani 1 1 d . . . . .
F18 F 0.8535(5) 0.0355(2) 0.3175(4) 0.063(3) Uani 1 1 d . . . . .
F10 F 0.2757(4) 0.6012(3) 0.3055(4) 0.062(3) Uani 1 1 d . . . . .
F15 F 0.7430(5) 0.1847(3) 0.4638(3) 0.059(2) Uani 1 1 d . . . . .
F17 F 0.6257(4) 0.1019(3) 0.3260(3) 0.057(2) Uani 1 1 d . . . . .
F20 F 1.2558(5) 0.2222(2) 0.4589(4) 0.065(3) Uani 1 1 d . . . . .
F7 F -0.0339(5) 0.6866(3) 0.4363(4) 0.069(3) Uani 1 1 d . . . . .
F13 F 0.5250(4) 0.1030(3) 0.4539(3) 0.056(2) Uani 1 1 d . . . . .
F12 F 0.0470(5) 0.5356(2) 0.3132(4) 0.064(3) Uani 1 1 d . . . . .
F19 F 1.0227(5) 0.1564(3) 0.4496(4) 0.061(2) Uani 1 1 d . . . . .
F9 F 0.1791(5) 0.6022(3) 0.4353(4) 0.068(3) Uani 1 1 d . . . . .
F21 F 1.2363(5) 0.0701(3) 0.4580(4) 0.062(3) Uani 1 1 d . . . . .
F14 F 0.7528(5) 0.0327(3) 0.4517(4) 0.069(3) Uani 1 1 d . . . . .
F23 F 0.4703(5) -0.4289(3) 0.4363(4) 0.070(3) Uani 1 1 d . . . . .
F22 F 0.4450(5) -0.2770(3) 0.4329(4) 0.070(3) Uani 1 1 d . . . . .
F8 F -0.0472(5) 0.5347(3) 0.4441(4) 0.078(3) Uani 1 1 d . . . . .
F24 F 0.6767(5) -0.3409(3) 0.4277(4) 0.066(3) Uani 1 1 d . . . . .
O8 O 0.2767(6) 0.4178(3) 0.3090(5) 0.068(3) Uani 1 1 d . . . . .
O3 O -0.1894(6) 0.4740(3) 0.3041(5) 0.071(4) Uani 1 1 d . . . . .
O4 O 0.1288(6) 0.3414(3) 0.3274(5) 0.066(3) Uani 1 1 d . . . . .
O7 O 0.5931(7) 0.2853(3) 0.3320(5) 0.074(4) Uani 1 1 d . . . . .
O1 O 0.0897(6) 0.9734(3) 0.3163(5) 0.069(3) Uani 1 1 d . . . . .
O16 O 0.9873(8) -0.0272(4) 0.4272(5) 0.082(4) Uani 1 1 d . . . . .
O14 O 0.6236(6) -0.0815(3) 0.3095(5) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.8484(7) 0.1115(4) 0.3236(5) 0.038(3) Uani 1 1 d . . . . .
C88 C 0.7382(7) 0.0671(4) 0.3192(5) 0.034(3) Uani 1 1 d . . . . .
O13 O 0.3078(7) -0.2147(3) 0.2900(5) 0.071(4) Uani 1 1 d . . . . .
O10 O 1.0329(6) 0.3415(4) 0.4423(4) 0.067(3) Uani 1 1 d . . . . .
O2 O -0.2295(6) 0.8412(3) 0.2899(5) 0.070(3) Uani 1 1 d . . . . .
C82 C 1.2496(8) 0.1456(4) 0.4580(5) 0.044(4) Uani 1 1 d . . . . .
O12 O 0.2036(7) -0.2132(3) 0.4117(5) 0.077(4) Uani 1 1 d . . . . .
O15 O 0.6709(6) -0.1580(4) 0.4104(5) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.4978(7) 0.2846(4) 0.4503(5) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.3052(8) 1.1106(4) 0.3263(5) 0.040(3) Uani 1 1 d . . . . .
C56 C -0.3279(7) 0.6138(4) 0.3037(5) 0.038(3) Uani 1 1 d . . . . .
O11 O 0.5215(6) -0.0818(4) 0.4276(5) 0.072(4) Uani 1 1 d . . . . .
O5 O 0.1800(7) 0.4180(4) 0.4276(5) 0.085(4) Uani 1 1 d . . . . .
C41 C 0.1626(7) 0.5672(4) 0.3111(5) 0.038(3) Uani 1 1 d . . . . .
C89 C -0.4486(7) 0.6470(4) 0.3024(5) 0.038(3) Uani 1 1 d . . . . .
C101 C 0.7489(7) 0.1086(5) 0.4576(5) 0.044(4) Uani 1 1 d . . . . .
C128 C -0.4031(7) 0.6111(4) 0.3034(5) 0.038(3) Uani 1 1 d . . . . .
C5 C 0.2290(7) 1.1132(4) 0.3247(5) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.7140(7) 0.4721(4) 0.4258(5) 0.087(4) Uani 1 1 d . . . . .
C42 C 0.0531(7) 0.6119(4) 0.3093(5) 0.039(3) Uani 1 1 d . . . . .
C93 C 0.7296(8) 0.1461(4) 0.3276(5) 0.040(3) Uani 1 1 d . . . . .
C1 C 0.3486(8) 1.1470(4) 0.3276(5) 0.044(4) Uani 1 1 d . . . . .
C38 C -0.2978(8) 0.6546(4) 0.3025(5) 0.041(3) Uani 1 1 d . . . . .
C43 C 0.0891(7) 0.5718(4) 0.3116(5) 0.039(3) Uani 1 1 d . . . . .
C107 C 0.4557(8) -0.3531(4) 0.4360(5) 0.045(4) Uani 1 1 d . . . . .
C135 C 0.5195(8) -0.1287(4) 0.3025(6) 0.043(4) Uani 1 1 d . . . . .
C84 C 1.1288(8) 0.1113(5) 0.4530(5) 0.047(4) Uani 1 1 d . . . . .
C19 C -0.0427(8) 0.6111(5) 0.4412(6) 0.049(4) Uani 1 1 d . . . . .
C3 C 0.2406(9) 1.1928(4) 0.3262(5) 0.042(4) Uani 1 1 d . . . . .
C37 C -0.3408(9) 0.6930(4) 0.3008(5) 0.049(4) Uani 1 1 d . . . . .
C2 C 0.3154(7) 1.1877(4) 0.3276(5) 0.038(3) Uani 1 1 d . . . . .
C129 C 0.2208(7) -0.1118(5) 0.4144(4) 0.042(3) Uani 1 1 d D U . . .
H129 H 0.185363 -0.133825 0.410187 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4432(8) 0.3988(4) 0.3169(5) 0.038(3) Uani 1 1 d . . . . .
C91 C 0.8058(7) 0.1477(4) 0.3274(5) 0.039(3) Uani 1 1 d . . . . .
C83 C 1.2038(7) 0.1097(4) 0.4558(5) 0.042(4) Uani 1 1 d . . . . .
C87 C 0.8127(7) 0.0718(4) 0.3197(5) 0.038(3) Uani 1 1 d . . . . .
C4 C 0.1991(8) 1.1546(4) 0.3252(5) 0.037(3) Uani 1 1 d . . . . .
C92 C 0.6975(7) 0.1054(4) 0.3250(5) 0.040(3) Uani 1 1 d . . . . .
C105 C 0.4939(8) -0.1717(5) 0.2976(5) 0.049(4) Uani 1 1 d . . . . .
H105 H 0.523559 -0.196293 0.296542 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0026(8) 0.8877(4) 0.3062(5) 0.041(3) Uani 1 1 d . . . . .
C50 C 0.3466(8) 0.3983(4) 0.4365(5) 0.044(4) Uani 1 1 d . . . . .
C78 C 0.8242(8) 0.4293(5) 0.4297(6) 0.051(4) Uani 1 1 d . . . . .
C137 C 0.4163(8) -0.1720(4) 0.2944(5) 0.040(3) Uani 1 1 d . . . . .
C1Q C 0.6317(8) 0.1450(4) 0.4581(5) 0.040(3) Uani 1 1 d . . . . .
C1R C 0.7118(8) 0.0694(4) 0.4533(5) 0.044(4) Uani 1 1 d . . . . .
C73 C 0.7993(8) 0.3855(5) 0.4321(5) 0.045(4) Uani 1 1 d . . . . .
C85 C 1.0964(7) 0.1527(4) 0.4525(5) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.1715(8) 0.6464(4) 0.3047(5) 0.043(4) Uani 1 1 d . . . . .
C21 C 0.0741(8) 0.6459(5) 0.4366(6) 0.050(4) Uani 1 1 d . . . . .
C61 C 0.4071(9) 0.3278(4) 0.3214(6) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.377447 0.303147 0.321729 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6082(8) 0.4269(5) 0.3258(6) 0.053(4) Uani 1 1 d . . . . .
H57 H 0.659419 0.429252 0.331019 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1071(8) 0.6051(4) 0.4375(5) 0.045(4) Uani 1 1 d . . . . .
C59 C 0.5087(7) 0.3716(4) 0.3222(5) 0.036(3) Uani 1 1 d . . . . .
C30 C -0.1220(10) 0.4711(5) 0.3066(6) 0.060(5) Uani 1 1 d . . . . .
H30 H -0.096136 0.497137 0.305394 0.072 Uiso 1 1 calc R U . . .
C77 C 0.8998(9) 0.4311(5) 0.4320(6) 0.054(4) Uani 1 1 d . . . . .
H77 H 0.928099 0.456270 0.431944 0.065 Uiso 1 1 calc R U . . .
C60 C 0.4835(8) 0.3276(4) 0.3255(5) 0.041(3) Uani 1 1 d . . . . .
C130 C 0.2902(6) -0.1274(4) 0.4166(5) 0.039(3) Uani 1 1 d D . . . .
C14 C 0.0753(9) 0.8748(5) 0.3107(6) 0.053(4) Uani 1 1 d . . . . .
H14 H 0.109768 0.897274 0.314637 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0638(7) 0.8605(4) 0.2997(5) 0.041(3) Uani 1 1 d . . . . .
C138 C 0.3916(8) -0.1279(4) 0.2966(5) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.2036(7) 0.6049(4) 0.3069(5) 0.040(3) Uani 1 1 d . . . . .
C72 C 0.7320(9) 0.3706(5) 0.4311(5) 0.050(4) Uani 1 1 d . . . . .
H72 H 0.697834 0.393138 0.431002 0.060 Uiso 1 1 calc R U . . .
C132 C 0.4174(7) -0.1282(4) 0.4195(5) 0.042(3) Uani 1 1 d . . . . .
C10 C -0.1254(8) 0.8884(4) 0.2975(5) 0.039(3) Uani 1 1 d . . . . .
C2B C 0.7079(8) 0.1459(4) 0.4597(5) 0.044(4) Uani 1 1 d . . . . .
C58 C 0.5819(7) 0.3847(5) 0.3256(6) 0.047(4) Uani 1 1 d . . . . .
H58 H 0.617140 0.362602 0.328085 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0997(8) 0.9313(4) 0.3034(5) 0.044(4) Uani 1 1 d . . . . .
H9 H -0.129240 0.955891 0.304532 0.053 Uiso 1 1 calc R U . . .
C123 C 0.4575(7) -0.1008(4) 0.3024(5) 0.036(3) Uani 1 1 d . . . . .
C2F C 0.6369(8) 0.0663(4) 0.4516(5) 0.043(3) Uani 1 1 d . . . . .
C120 C 0.8015(9) -0.0693(4) 0.4205(6) 0.052(4) Uani 1 1 d . . . . .
H120 H 0.772628 -0.044325 0.420961 0.062 Uiso 1 1 calc R U . . .
C126 C 0.2907(9) -0.0729(5) 0.2956(6) 0.055(4) Uani 1 1 d . . . . .
H126 H 0.239541 -0.070319 0.292216 0.066 Uiso 1 1 calc R U . . .
C133 C 0.3561(8) -0.1001(4) 0.4206(5) 0.039(3) Uani 1 1 d . . . . .
C44 C 0.0956(7) 0.6478(4) 0.3056(5) 0.040(3) Uani 1 1 d . . . . .
C31 C -0.1025(7) 0.3878(4) 0.3117(5) 0.039(3) Uani 1 1 d . . . . .
C103 C 0.3907(8) -0.1703(4) 0.4151(5) 0.045(4) Uani 1 1 d . . . . .
H103 H 0.419779 -0.195014 0.413423 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1750(8) 0.3738(5) 0.3079(6) 0.047(4) Uani 1 1 d . . . . .
H33 H -0.210011 0.396097 0.304809 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0677(9) 0.8151(5) 0.2950(6) 0.055(4) Uani 1 1 d . . . . .
H18 H -0.114667 0.802853 0.289472 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0786(9) 0.4316(4) 0.3111(6) 0.048(4) Uani 1 1 d . . . . .
C32 C -0.0382(8) 0.3598(4) 0.3168(5) 0.042(3) Uani 1 1 d . . . . .
C100 C 0.3613(9) -0.0543(4) 0.4251(5) 0.052(4) Uani 1 1 d . . . . .
H100 H 0.408615 -0.042492 0.429084 0.062 Uiso 1 1 calc R U . . .
C80 C 1.1388(8) 0.1915(4) 0.4546(5) 0.042(3) Uani 1 1 d . . . . .
C34 C -0.2041(10) 0.3318(5) 0.3081(6) 0.057(4) Uani 1 1 d . . . . .
H34 H -0.255277 0.329821 0.304790 0.068 Uiso 1 1 calc R U . . .
C109 C 0.5751(8) -0.3861(4) 0.4328(5) 0.044(4) Uani 1 1 d . . . . .
C25 C -0.0331(8) 0.3153(4) 0.3208(6) 0.048(4) Uani 1 1 d . . . . .
H25 H 0.014607 0.304000 0.326193 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3863(9) 0.3270(4) 0.4432(5) 0.048(4) Uani 1 1 d . . . . .
C48 C 0.3098(8) 0.3266(5) 0.4402(6) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.280689 0.301836 0.441619 0.060 Uiso 1 1 calc R U . . .
C2X C 0.5989(8) 0.1044(5) 0.4538(6) 0.045(4) Uani 1 1 d . . . . .
C136 C 0.3738(10) -0.2123(5) 0.2904(6) 0.054(4) Uani 1 1 d . . . . .
H136 H 0.399488 -0.238237 0.287901 0.065 Uiso 1 1 calc R U . . .
C8 C -0.0216(8) 0.9314(4) 0.3074(5) 0.044(4) Uani 1 1 d . . . . .
C35 C -0.1662(9) 0.2931(5) 0.3125(6) 0.058(4) Uani 1 1 d . . . . .
H35 H -0.195737 0.268357 0.311927 0.069 Uiso 1 1 calc R U . . .
C63 C 0.3811(8) 0.3713(4) 0.3168(5) 0.042(4) Uani 1 1 d . . . . .
C111 C 0.5621(8) -0.3071(5) 0.4300(5) 0.048(4) Uani 1 1 d . . . . .
C96 C -0.4140(8) 0.6873(4) 0.3018(5) 0.043(3) Uani 1 1 d . . . . .
C98 C 0.2283(10) -0.0327(5) 0.4215(6) 0.060(4) Uani 1 1 d . . . . .
H98 H 0.199701 -0.007776 0.423058 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0010(8) 0.6473(4) 0.4381(5) 0.044(4) Uani 1 1 d . . . . .
C118 C 0.8768(9) -0.0682(4) 0.4231(6) 0.047(4) Uani 1 1 d . . . . .
C79 C 0.7793(11) 0.4685(5) 0.4271(7) 0.069(5) Uani 1 1 d . . . . .
H79 H 0.805006 0.494594 0.426372 0.083 Uiso 1 1 calc R U . . .
C108 C 0.5002(8) -0.3888(4) 0.4355(6) 0.047(4) Uani 1 1 d . . . . .
C97 C 0.1901(10) -0.0708(5) 0.4169(5) 0.056(4) Uani 1 1 d . U . . .
H97 H 0.139019 -0.069118 0.415313 0.067 Uiso 1 1 calc R U . . .
C68 C 0.8711(9) 0.3140(4) 0.4380(6) 0.052(4) Uani 1 1 d . . . . .
H68 H 0.918509 0.302279 0.440915 0.062 Uiso 1 1 calc R U . . .
C127 C 0.3173(8) -0.1160(5) 0.2955(5) 0.048(4) Uani 1 1 d . . . . .
H127 H 0.282802 -0.138369 0.294619 0.057 Uiso 1 1 calc R U . . .
C74 C 0.8668(8) 0.3592(4) 0.4358(5) 0.043(3) Uani 1 1 d . . . . .
C62 C 0.3033(8) 0.3817(5) 0.3126(6) 0.052(4) Uani 1 1 d . . . . .
H62 H 0.270746 0.358346 0.312740 0.063 Uiso 1 1 calc R U . . .
C117 C 0.9019(9) -0.1125(5) 0.4219(6) 0.049(4) Uani 1 1 d . . . . .
C119 C 0.9189(11) -0.0275(5) 0.4261(6) 0.069(5) Uani 1 1 d . . . . .
H119 H 0.894013 -0.001126 0.427149 0.082 Uiso 1 1 calc R U . . .
C67 C 0.4384(8) 0.4434(4) 0.3117(6) 0.049(4) Uani 1 1 d . . . . .
H67 H 0.390925 0.455012 0.306575 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4002(11) 0.4742(6) 0.4327(7) 0.078(6) Uani 1 1 d . . . . .
H52 H 0.387881 0.503549 0.428809 0.093 Uiso 1 1 calc R U . . .
C112 C 0.8324(9) -0.1846(4) 0.4142(5) 0.051(4) Uani 1 1 d . . . . .
H112 H 0.785328 -0.196796 0.410488 0.061 Uiso 1 1 calc R U . . .
C81 C 1.2137(7) 0.1867(5) 0.4564(6) 0.045(4) Uani 1 1 d . . . . .
C7 C 0.0216(9) 0.9716(5) 0.3128(6) 0.061(5) Uani 1 1 d . . . . .
H7 H -0.004019 0.997740 0.313651 0.073 Uiso 1 1 calc R U . . .
C121 C 0.7725(8) -0.1109(4) 0.4173(5) 0.042(3) Uani 1 1 d . . . . .
C17 C -0.0086(10) 0.7865(5) 0.2977(7) 0.072(6) Uani 1 1 d . . . . .
H17 H -0.022186 0.757302 0.293720 0.086 Uiso 1 1 calc R U . . .
C125 C 0.4034(9) -0.0266(5) 0.3062(7) 0.063(5) Uani 1 1 d . . . . .
H125 H 0.417373 0.002468 0.310463 0.075 Uiso 1 1 calc R U . . .
C106 C 0.4884(8) -0.3131(5) 0.4326(6) 0.053(4) Uani 1 1 d . . . . .
C27 C -0.0021(9) 0.4313(4) 0.3145(6) 0.048(4) Uani 1 1 d . . . . .
H27 H 0.027262 0.456047 0.313749 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0663(8) 0.5676(4) 0.4424(6) 0.049(4) Uani 1 1 d . . . . .
C75 C 0.9268(9) 0.3876(5) 0.4346(6) 0.051(4) Uani 1 1 d . . . . .
C51 C 0.3430(9) 0.4445(5) 0.4311(6) 0.060(4) Uani 1 1 d . . . . .
H51 H 0.295722 0.456284 0.425810 0.072 Uiso 1 1 calc R U . . .
C131 C 0.3150(9) -0.1706(4) 0.4133(6) 0.051(4) Uani 1 1 d . . . . .
C71 C 0.6996(8) 0.3311(6) 0.4301(7) 0.073(6) Uani 1 1 d . . . . .
H71 H 0.648324 0.330368 0.427375 0.088 Uiso 1 1 calc R U . . .
C124 C 0.4609(8) -0.0559(4) 0.3070(5) 0.048(4) Uani 1 1 d . . . . .
H124 H 0.508077 -0.043843 0.311270 0.057 Uiso 1 1 calc R U . . .
C99 C 0.3041(10) -0.0253(5) 0.4242(6) 0.055(4) Uani 1 1 d . . . . .
H99 H 0.317944 0.003899 0.425570 0.067 Uiso 1 1 calc R U . . .
C65 C 0.4952(9) 0.4727(5) 0.3133(7) 0.061(5) Uani 1 1 d . . . . .
H65 H 0.480619 0.501712 0.309613 0.073 Uiso 1 1 calc R U . . .
C102 C 0.4939(9) -0.1173(5) 0.4229(6) 0.057(4) Uani 1 1 d . . . . .
H102 H 0.526150 -0.140524 0.421344 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1019(9) 0.3773(5) 0.3237(6) 0.052(4) Uani 1 1 d . . . . .
H26 H 0.134493 0.400659 0.323880 0.063 Uiso 1 1 calc R U . . .
C24 C -0.0061(9) 0.5702(5) 0.4428(6) 0.051(4) Uani 1 1 d . . . . .
C36 C -0.0894(9) 0.2849(4) 0.3178(6) 0.059(5) Uani 1 1 d . . . . .
H36 H -0.075156 0.255697 0.319407 0.071 Uiso 1 1 calc R U . . .
C104 C 0.5277(10) 0.2882(5) 0.3298(6) 0.058(4) Uani 1 1 d . . . . .
H104 H 0.502044 0.262147 0.331049 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1052(9) 0.8325(5) 0.3101(6) 0.060(5) Uani 1 1 d . . . . .
H15 H 0.156380 0.830544 0.313449 0.072 Uiso 1 1 calc R U . . .
C11 C -0.2029(8) 0.8780(5) 0.2943(6) 0.052(4) Uani 1 1 d . . . . .
H11 H -0.235455 0.901108 0.295763 0.063 Uiso 1 1 calc R U . . .
C139 C 0.3284(10) -0.0340(5) 0.3000(6) 0.063(5) Uani 1 1 d . . . . .
H139 H 0.299134 -0.009050 0.298486 0.075 Uiso 1 1 calc R U . . .
C110 C 0.6049(8) -0.3452(4) 0.4307(5) 0.041(3) Uani 1 1 d . . . . .
C95 C 0.4310(11) 0.2873(5) 0.4469(7) 0.068(5) Uani 1 1 d . . . . .
H95 H 0.405286 0.261017 0.446528 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0663(10) 0.7934(5) 0.3051(7) 0.065(5) Uani 1 1 d . . . . .
H16 H 0.095187 0.768267 0.306977 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2825(9) 0.3717(5) 0.4343(5) 0.051(4) Uani 1 1 d . . . . .
C49 C 0.4120(9) 0.3708(4) 0.4401(6) 0.050(4) Uani 1 1 d . . . . .
C116 C 0.9752(9) -0.1258(6) 0.4269(6) 0.061(4) Uani 1 1 d . . . . .
H116 H 1.010718 -0.103812 0.430490 0.073 Uiso 1 1 calc R U . . .
C122 C 0.6983(10) -0.1229(6) 0.4136(5) 0.057(4) Uani 1 1 d . . . . .
H122 H 0.665299 -0.099845 0.413784 0.069 Uiso 1 1 calc R U . . .
C66 C 0.5717(11) 0.4661(5) 0.3196(6) 0.067(5) Uani 1 1 d . . . . .
H66 H 0.600920 0.490910 0.319626 0.081 Uiso 1 1 calc R U . . .
C134 C 0.5975(9) -0.1183(5) 0.3058(6) 0.054(4) Uani 1 1 d . . . . .
H134 H 0.630112 -0.141516 0.304983 0.065 Uiso 1 1 calc R U . . .
C69 C 0.8136(10) 0.2837(5) 0.4364(6) 0.063(5) Uani 1 1 d . . . . .
H69 H 0.828468 0.254664 0.437855 0.076 Uiso 1 1 calc R U . . .
C4G C 0.8358(8) -0.1402(4) 0.4176(5) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.0244(8) 0.3881(4) 0.3191(6) 0.045(4) Uani 1 1 d . . . . .
C94 C 0.2699(11) -0.2108(5) 0.4117(6) 0.064(5) Uani 1 1 d . . . . .
H94 H 0.295024 -0.237130 0.410403 0.077 Uiso 1 1 calc R U . . .
C76 C 1.0062(8) 0.3772(5) 0.4385(6) 0.053(4) Uani 1 1 d . . . . .
H76 H 1.038513 0.400572 0.437815 0.063 Uiso 1 1 calc R U . . .
C114 C 0.9669(11) -0.2055(6) 0.4219(7) 0.073(5) Uani 1 1 d . . . . .
H114 H 0.997118 -0.230000 0.422411 0.088 Uiso 1 1 calc R U . . .
C113 C 0.8910(11) -0.2140(5) 0.4157(7) 0.073(5) Uani 1 1 d . . . . .
H113 H 0.877716 -0.243265 0.412021 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2076(10) 0.3823(6) 0.4325(7) 0.069(5) Uani 1 1 d . . . . .
H45 H 0.175567 0.359193 0.435383 0.082 Uiso 1 1 calc R U . . .
C70 C 0.7380(11) 0.2900(6) 0.4330(6) 0.070(5) Uani 1 1 d . . . . .
H70 H 0.709017 0.265021 0.432612 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5151(10) 0.4259(6) 0.4426(7) 0.066(5) Uani 1 1 d . . . . .
H54 H 0.565988 0.428182 0.443756 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4833(10) 0.3843(5) 0.4438(6) 0.061(5) Uani 1 1 d . . . . .
H55 H 0.517575 0.361630 0.447846 0.073 Uiso 1 1 calc R U . . .
C53 C 0.4729(11) 0.4636(7) 0.4396(7) 0.077(6) Uani 1 1 d . . . . .
H53 H 0.502535 0.488381 0.443421 0.092 Uiso 1 1 calc R U . . .
C115 C 1.0012(10) -0.1684(6) 0.4271(7) 0.071(5) Uani 1 1 d . . . . .
H115 H 1.052384 -0.170776 0.431715 0.085 Uiso 1 1 calc R U . . .


_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
I3 C5 2.089(12) . ?
I6 C56 2.094(13) . ?
I17 C93 2.081(12) . ?
I10 C39 2.079(13) . ?
I20 C84 2.096(14) . ?
I13 C1Q 2.097(13) . ?
I4 C37 2.073(13) . ?
I16 C88 2.089(11) . ?
I1 C3 2.069(13) . ?
I11 C41 2.101(12) . ?
I8 C21 2.103(14) . ?
I24 C109 2.102(13) . ?
I2 C1 2.098(14) . ?
I18 C86 2.078(13) . ?
I5 C89 2.081(13) . ?
I12 C42 2.072(13) . ?
I21 C82 2.057(15) . ?
I14 C2F 2.087(14) . ?
I19 C80 2.067(13) . ?
I15 C101 2.093(14) . ?
I22 C111 2.075(14) . ?
I9 C23 2.116(13) . ?
I7 C19 2.079(15) . ?
I23 C107 2.079(15) . ?
F2 C6 1.335(14) . ?
F5 C128 1.358(14) . ?
F4 C96 1.366(15) . ?
F16 C91 1.351(15) . ?
F1 C4 1.344(15) . ?
F11 C44 1.343(14) . ?
F3 C2 1.343(15) . ?
F6 C38 1.331(16) . ?
F18 C87 1.345(14) . ?
F10 C40 1.330(15) . ?
F15 C2B 1.347(15) . ?
F17 C92 1.321(15) . ?
F20 C81 1.329(15) . ?
F7 C20 1.357(15) . ?
F13 C2X 1.353(15) . ?
F12 C43 1.356(14) . ?
F19 C85 1.343(15) . ?
F9 C22 1.332(17) . ?
F21 C83 1.349(15) . ?
F14 C1R 1.355(15) . ?
F23 C108 1.348(16) . ?
F22 C106 1.362(15) . ?
F8 C24 1.325(16) . ?
F24 C110 1.334(16) . ?
O8 C62 1.208(16) . ?
O3 C30 1.229(18) . ?
O4 C26 1.205(16) . ?
O7 C104 1.192(19) . ?
O1 C7 1.238(19) . ?
O16 C119 1.25(2) . ?
O14 C134 1.223(17) . ?
C86 C91 1.366(18) . ?
C86 C87 1.378(18) . ?
C88 C87 1.369(18) . ?
C88 C92 1.411(18) . ?
O13 C136 1.208(19) . ?
O10 C76 1.196(16) . ?
O2 C11 1.225(17) . ?
C82 C83 1.378(17) . ?
C82 C81 1.417(19) . ?
O12 C94 1.21(2) . ?
O15 C122 1.183(17) . ?
O6 C95 1.22(2) . ?
C6 C5 1.391(18) . ?
C6 C1 1.366(18) . ?
C56 C128 1.376(18) . ?
C56 C38 1.367(18) . ?
O11 C102 1.196(17) . ?
O5 C45 1.202(17) . ?
C41 C43 1.352(18) . ?
C41 C40 1.391(17) . ?
C89 C128 1.377(18) . ?
C89 C96 1.387(18) . ?
C101 C1R 1.375(19) . ?
C101 C2B 1.374(19) . ?
C5 C4 1.383(18) . ?
O9 C79 1.19(2) . ?
C42 C43 1.389(18) . ?
C42 C44 1.360(18) . ?
C93 C91 1.394(19) . ?
C93 C92 1.376(18) . ?
C1 C2 1.386(18) . ?
C38 C37 1.414(19) . ?
C107 C108 1.365(18) . ?
C107 C106 1.37(2) . ?
C135 C105 1.399(18) . ?
C135 C123 1.419(18) . ?
C135 C134 1.45(2) . ?
C84 C83 1.363(19) . ?
C84 C85 1.400(19) . ?
C19 C20 1.379(19) . ?
C19 C24 1.42(2) . ?
C3 C2 1.373(19) . ?
C3 C4 1.392(18) . ?
C37 C96 1.35(2) . ?
C129 H129 0.9300 . ?
C129 C130 1.349(3) . ?
C129 C97 1.384(18) . ?
C64 C59 1.451(18) . ?
C64 C63 1.414(19) . ?
C64 C67 1.374(18) . ?
C105 H105 0.9300 . ?
C105 C137 1.41(2) . ?
C13 C14 1.38(2) . ?
C13 C12 1.463(18) . ?
C13 C8 1.412(18) . ?
C50 C51 1.42(2) . ?
C50 C46 1.420(19) . ?
C50 C49 1.45(2) . ?
C78 C73 1.42(2) . ?
C78 C77 1.38(2) . ?
C78 C79 1.45(2) . ?
C137 C138 1.430(18) . ?
C137 C136 1.453(18) . ?
C1Q C2B 1.39(2) . ?
C1Q C2X 1.376(19) . ?
C1R C2F 1.367(19) . ?
C73 C72 1.31(2) . ?
C73 C74 1.465(19) . ?
C85 C80 1.414(18) . ?
C39 C40 1.396(18) . ?
C39 C44 1.392(19) . ?
C21 C22 1.385(19) . ?
C21 C20 1.34(2) . ?
C61 H61 0.9300 . ?
C61 C60 1.39(2) . ?
C61 C63 1.413(18) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(19) . ?
C57 C66 1.37(2) . ?
C22 C23 1.387(19) . ?
C59 C60 1.431(17) . ?
C59 C58 1.388(18) . ?
C30 H30 0.9300 . ?
C30 C29 1.441(19) . ?
C77 H77 0.9300 . ?
C77 C75 1.42(2) . ?
C60 C104 1.446(19) . ?
C130 C133 1.459(17) . ?
C130 C131 1.407(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.404(19) . ?
C12 C10 1.409(18) . ?
C12 C18 1.397(18) . ?
C138 C123 1.452(18) . ?
C138 C127 1.403(19) . ?
C72 H72 0.9300 . ?
C72 C71 1.35(2) . ?
C132 C133 1.419(18) . ?
C132 C103 1.376(18) . ?
C132 C102 1.43(2) . ?
C10 C9 1.398(18) . ?
C10 C11 1.44(2) . ?
C58 H58 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.416(19) . ?
C123 C124 1.382(18) . ?
C2F C2X 1.364(19) . ?
C120 H120 0.9300 . ?
C120 C118 1.37(2) . ?
C120 C121 1.378(18) . ?
C126 H126 0.9300 . ?
C126 C127 1.41(2) . ?
C126 C139 1.37(2) . ?
C133 C100 1.409(18) . ?
C31 C33 1.383(18) . ?
C31 C29 1.412(18) . ?
C31 C32 1.446(18) . ?
C103 H103 0.9300 . ?
C103 C131 1.38(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(19) . ?
C18 H18 0.9300 . ?
C18 C17 1.38(2) . ?
C29 C27 1.39(2) . ?
C32 C25 1.371(18) . ?
C32 C28 1.428(18) . ?
C100 H100 0.9300 . ?
C100 C99 1.37(2) . ?
C80 C81 1.371(19) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(2) . ?
C109 C108 1.385(19) . ?
C109 C110 1.369(18) . ?
C25 H25 0.9300 . ?
C25 C36 1.38(2) . ?
C47 C48 1.39(2) . ?
C47 C95 1.46(2) . ?
C47 C49 1.427(19) . ?
C48 H48 0.9300 . ?
C48 C46 1.47(2) . ?
C136 H136 0.9300 . ?
C8 C7 1.459(19) . ?
C35 H35 0.9300 . ?
C35 C36 1.42(2) . ?
C63 C62 1.445(19) . ?
C111 C106 1.37(2) . ?
C111 C110 1.40(2) . ?
C98 H98 0.9300 . ?
C98 C97 1.35(2) . ?
C98 C99 1.40(2) . ?
C118 C117 1.433(19) . ?
C118 C119 1.461(19) . ?
C79 H79 0.9300 . ?
C97 H97 0.9300 . ?
C68 H68 0.9300 . ?
C68 C74 1.388(18) . ?
C68 C69 1.40(2) . ?
C127 H127 0.9300 . ?
C74 C75 1.404(19) . ?
C62 H62 0.9300 . ?
C117 C116 1.39(2) . ?
C117 C4G 1.47(2) . ?
C119 H119 0.9300 . ?
C67 H67 0.9300 . ?
C67 C65 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.38(2) . ?
C52 C53 1.36(3) . ?
C112 H112 0.9300 . ?
C112 C4G 1.364(18) . ?
C112 C113 1.40(2) . ?
C7 H7 0.9300 . ?
C121 C122 1.40(2) . ?
C121 C4G 1.464(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.37(2) . ?
C125 H125 0.9300 . ?
C125 C124 1.38(2) . ?
C125 C139 1.37(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.411(18) . ?
C23 C24 1.33(2) . ?
C75 C76 1.48(2) . ?
C51 H51 0.9300 . ?
C131 C94 1.48(2) . ?
C71 H71 0.9300 . ?
C71 C70 1.44(2) . ?
C124 H124 0.9300 . ?
C99 H99 0.9300 . ?
C65 H65 0.9300 . ?
C65 C66 1.40(2) . ?
C102 H102 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.44(2) . ?
C36 H36 0.9300 . ?
C104 H104 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C11 H11 0.9300 . ?
C139 H139 0.9300 . ?
C95 H95 0.9300 . ?
C16 H16 0.9300 . ?
C46 C45 1.40(2) . ?
C49 C55 1.36(2) . ?
C116 H116 0.9300 . ?
C116 C115 1.39(2) . ?
C122 H122 0.9300 . ?
C66 H66 0.9300 . ?
C134 H134 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.39(2) . ?
C94 H94 0.9300 . ?
C76 H76 0.9300 . ?
C114 H114 0.9300 . ?
C114 C113 1.40(3) . ?
C114 C115 1.29(2) . ?
C113 H113 0.9300 . ?
C45 H45 0.9300 . ?
C70 H70 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.40(2) . ?
C54 C53 1.38(2) . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?
C115 H115 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C91 C86 I18 121.5(10) . . ?
C91 C86 C87 116.9(12) . . ?
C87 C86 I18 121.5(10) . . ?
C87 C88 I16 122.1(9) . . ?
C87 C88 C92 116.9(11) . . ?
C92 C88 I16 120.7(9) . . ?
C83 C82 I21 122.7(11) . . ?
C83 C82 C81 115.6(13) . . ?
C81 C82 I21 121.7(9) . . ?
F2 C6 C5 119.7(11) . . ?
F2 C6 C1 118.3(12) . . ?
C1 C6 C5 122.1(12) . . ?
C128 C56 I6 120.2(9) . . ?
C38 C56 I6 122.3(10) . . ?
C38 C56 C128 117.5(12) . . ?
C43 C41 I11 121.7(9) . . ?
C43 C41 C40 117.5(11) . . ?
C40 C41 I11 120.7(9) . . ?
C128 C89 I5 122.8(9) . . ?
C128 C89 C96 115.7(12) . . ?
C96 C89 I5 121.4(10) . . ?
C1R C101 I15 121.2(10) . . ?
C2B C101 I15 121.2(10) . . ?
C2B C101 C1R 117.6(13) . . ?
F5 C128 C56 119.7(11) . . ?
F5 C128 C89 116.7(11) . . ?
C56 C128 C89 123.5(12) . . ?
C6 C5 I3 120.4(10) . . ?
C4 C5 I3 123.1(10) . . ?
C4 C5 C6 116.6(12) . . ?
C43 C42 I12 121.9(10) . . ?
C44 C42 I12 121.6(10) . . ?
C44 C42 C43 116.4(12) . . ?
C91 C93 I17 121.4(9) . . ?
C92 C93 I17 121.8(10) . . ?
C92 C93 C91 116.8(12) . . ?
C6 C1 I2 121.2(10) . . ?
C6 C1 C2 118.7(13) . . ?
C2 C1 I2 120.1(10) . . ?
F6 C38 C56 118.9(12) . . ?
F6 C38 C37 118.6(12) . . ?
C56 C38 C37 122.5(13) . . ?
F12 C43 C42 117.2(12) . . ?
C41 C43 F12 118.9(11) . . ?
C41 C43 C42 123.9(12) . . ?
C108 C107 I23 121.9(11) . . ?
C108 C107 C106 116.5(14) . . ?
C106 C107 I23 121.5(10) . . ?
C105 C135 C123 108.1(12) . . ?
C105 C135 C134 121.5(13) . . ?
C123 C135 C134 130.3(12) . . ?
C83 C84 I20 122.0(10) . . ?
C83 C84 C85 117.1(13) . . ?
C85 C84 I20 120.9(11) . . ?
C20 C19 I7 122.6(11) . . ?
C20 C19 C24 115.9(14) . . ?
C24 C19 I7 121.4(11) . . ?
C2 C3 I1 122.4(10) . . ?
C2 C3 C4 116.2(12) . . ?
C4 C3 I1 121.4(11) . . ?
C38 C37 I4 120.8(12) . . ?
C96 C37 I4 123.3(11) . . ?
C96 C37 C38 115.9(12) . . ?
F3 C2 C1 118.7(12) . . ?
F3 C2 C3 118.8(11) . . ?
C3 C2 C1 122.6(12) . . ?
C130 C129 H129 112.6 . . ?
C130 C129 C97 134.8(15) . . ?
C97 C129 H129 112.6 . . ?
C63 C64 C59 108.0(11) . . ?
C67 C64 C59 128.4(13) . . ?
C67 C64 C63 123.6(13) . . ?
F16 C91 C86 118.9(12) . . ?
F16 C91 C93 117.5(11) . . ?
C86 C91 C93 123.6(12) . . ?
F21 C83 C82 117.1(12) . . ?
F21 C83 C84 117.9(12) . . ?
C84 C83 C82 125.0(13) . . ?
F18 C87 C86 118.3(12) . . ?
F18 C87 C88 118.1(12) . . ?
C88 C87 C86 123.5(12) . . ?
F1 C4 C5 117.7(11) . . ?
F1 C4 C3 118.4(11) . . ?
C5 C4 C3 123.9(13) . . ?
F17 C92 C88 118.5(11) . . ?
F17 C92 C93 119.4(12) . . ?
C93 C92 C88 122.0(12) . . ?
C135 C105 H105 125.3 . . ?
C135 C105 C137 109.4(13) . . ?
C137 C105 H105 125.3 . . ?
C14 C13 C12 128.4(13) . . ?
C14 C13 C8 125.0(13) . . ?
C8 C13 C12 106.5(12) . . ?
C51 C50 C49 127.4(14) . . ?
C46 C50 C51 122.6(14) . . ?
C46 C50 C49 109.7(13) . . ?
C73 C78 C79 126.9(14) . . ?
C77 C78 C73 111.1(13) . . ?
C77 C78 C79 122.0(15) . . ?
C105 C137 C138 108.2(11) . . ?
C105 C137 C136 122.2(13) . . ?
C138 C137 C136 129.6(14) . . ?
C2B C1Q I13 120.4(10) . . ?
C2X C1Q I13 123.1(11) . . ?
C2X C1Q C2B 116.4(12) . . ?
F14 C1R C101 117.2(13) . . ?
F14 C1R C2F 119.9(12) . . ?
C2F C1R C101 122.9(12) . . ?
C78 C73 C74 104.4(12) . . ?
C72 C73 C78 129.3(14) . . ?
C72 C73 C74 126.3(14) . . ?
F19 C85 C84 119.8(12) . . ?
F19 C85 C80 118.3(12) . . ?
C84 C85 C80 122.0(13) . . ?
C40 C39 I10 121.4(10) . . ?
C44 C39 I10 122.5(9) . . ?
C44 C39 C40 116.1(12) . . ?
C22 C21 I8 120.8(11) . . ?
C20 C21 I8 121.5(11) . . ?
C20 C21 C22 117.5(13) . . ?
C60 C61 H61 125.2 . . ?
C60 C61 C63 109.5(13) . . ?
C63 C61 H61 125.2 . . ?
C58 C57 H57 114.5 . . ?
C66 C57 H57 114.5 . . ?
C66 C57 C58 131.0(15) . . ?
F9 C22 C21 119.4(13) . . ?
F9 C22 C23 120.0(12) . . ?
C21 C22 C23 120.6(14) . . ?
C60 C59 C64 106.2(12) . . ?
C58 C59 C64 127.9(12) . . ?
C58 C59 C60 125.8(12) . . ?
O3 C30 H30 116.5 . . ?
O3 C30 C29 127.0(14) . . ?
C29 C30 H30 116.5 . . ?
C78 C77 H77 126.1 . . ?
C78 C77 C75 107.9(14) . . ?
C75 C77 H77 126.1 . . ?
C61 C60 C59 108.7(12) . . ?
C61 C60 C104 123.8(13) . . ?
C59 C60 C104 127.5(13) . . ?
C129 C130 C133 124.3(13) . . ?
C129 C130 C131 129.7(13) . . ?
C131 C130 C133 106.0(11) . . ?
C13 C14 H14 115.3 . . ?
C13 C14 C15 129.5(15) . . ?
C15 C14 H14 115.3 . . ?
C10 C12 C13 107.7(11) . . ?
C18 C12 C13 127.5(13) . . ?
C18 C12 C10 124.7(13) . . ?
C137 C138 C123 106.4(12) . . ?
C127 C138 C137 123.8(12) . . ?
C127 C138 C123 129.7(12) . . ?
F10 C40 C41 118.7(12) . . ?
F10 C40 C39 119.2(12) . . ?
C41 C40 C39 122.1(12) . . ?
C73 C72 H72 111.9 . . ?
C73 C72 C71 136.3(16) . . ?
C71 C72 H72 111.9 . . ?
C133 C132 C102 128.7(13) . . ?
C103 C132 C133 107.5(12) . . ?
C103 C132 C102 123.9(13) . . ?
C12 C10 C11 129.9(13) . . ?
C9 C10 C12 108.2(12) . . ?
C9 C10 C11 121.7(13) . . ?
F15 C2B C101 118.7(13) . . ?
F15 C2B C1Q 119.1(13) . . ?
C101 C2B C1Q 122.2(12) . . ?
C57 C58 C59 127.2(13) . . ?
C57 C58 H58 116.4 . . ?
C59 C58 H58 116.4 . . ?
C10 C9 H9 125.4 . . ?
C10 C9 C8 109.2(12) . . ?
C8 C9 H9 125.4 . . ?
C135 C123 C138 107.9(11) . . ?
C124 C123 C135 124.9(13) . . ?
C124 C123 C138 127.2(13) . . ?
C1R C2F I14 120.9(10) . . ?
C2X C2F I14 122.1(10) . . ?
C2X C2F C1R 116.9(13) . . ?
C118 C120 H120 123.2 . . ?
C118 C120 C121 113.6(13) . . ?
C121 C120 H120 123.2 . . ?
C127 C126 H126 114.9 . . ?
C139 C126 H126 114.9 . . ?
C139 C126 C127 130.1(15) . . ?
C132 C133 C130 107.2(11) . . ?
C100 C133 C130 128.4(13) . . ?
C100 C133 C132 124.3(13) . . ?
F11 C44 C42 119.0(12) . . ?
F11 C44 C39 117.0(11) . . ?
C42 C44 C39 124.0(12) . . ?
C33 C31 C29 126.0(13) . . ?
C33 C31 C32 125.6(12) . . ?
C29 C31 C32 108.4(12) . . ?
C132 C103 H103 124.7 . . ?
C132 C103 C131 110.6(12) . . ?
C131 C103 H103 124.7 . . ?
C31 C33 H33 114.8 . . ?
C31 C33 C34 130.3(14) . . ?
C34 C33 H33 114.8 . . ?
C12 C18 H18 116.7 . . ?
C17 C18 C12 126.5(15) . . ?
C17 C18 H18 116.7 . . ?
C31 C29 C30 129.1(14) . . ?
C27 C29 C30 123.2(13) . . ?
C27 C29 C31 107.7(12) . . ?
C25 C32 C31 130.0(13) . . ?
C25 C32 C28 123.7(13) . . ?
C28 C32 C31 106.3(11) . . ?
C133 C100 H100 116.5 . . ?
C99 C100 C133 127.0(15) . . ?
C99 C100 H100 116.5 . . ?
C85 C80 I19 121.6(10) . . ?
C81 C80 I19 121.4(10) . . ?
C81 C80 C85 116.9(12) . . ?
C33 C34 H34 116.1 . . ?
C35 C34 C33 127.8(16) . . ?
C35 C34 H34 116.1 . . ?
C108 C109 I24 120.9(10) . . ?
C110 C109 I24 121.8(11) . . ?
C110 C109 C108 117.3(12) . . ?
C32 C25 H25 115.7 . . ?
C32 C25 C36 128.6(14) . . ?
C36 C25 H25 115.7 . . ?
C48 C47 C95 122.9(14) . . ?
C48 C47 C49 110.1(13) . . ?
C49 C47 C95 126.9(15) . . ?
C47 C48 H48 125.7 . . ?
C47 C48 C46 108.6(12) . . ?
C46 C48 H48 125.7 . . ?
F13 C2X C1Q 116.8(12) . . ?
F13 C2X C2F 119.2(12) . . ?
C2F C2X C1Q 123.9(13) . . ?
O13 C136 C137 125.1(14) . . ?
O13 C136 H136 117.4 . . ?
C137 C136 H136 117.4 . . ?
C13 C8 C9 108.3(11) . . ?
C13 C8 C7 129.4(14) . . ?
C9 C8 C7 122.3(13) . . ?
C34 C35 H35 114.9 . . ?
C34 C35 C36 130.2(14) . . ?
C36 C35 H35 114.9 . . ?
C64 C63 C62 130.5(12) . . ?
C61 C63 C64 107.6(13) . . ?
C61 C63 C62 121.9(13) . . ?
C106 C111 I22 122.2(11) . . ?
C106 C111 C110 116.0(13) . . ?
C110 C111 I22 121.7(10) . . ?
F4 C96 C89 117.7(12) . . ?
C37 C96 F4 117.4(12) . . ?
C37 C96 C89 124.8(13) . . ?
C97 C98 H98 115.2 . . ?
C97 C98 C99 129.7(15) . . ?
C99 C98 H98 115.2 . . ?
F7 C20 C19 116.1(13) . . ?
C21 C20 F7 119.6(12) . . ?
C21 C20 C19 124.3(13) . . ?
C120 C118 C117 107.4(12) . . ?
C120 C118 C119 122.8(14) . . ?
C117 C118 C119 129.8(16) . . ?
O9 C79 C78 129.4(18) . . ?
O9 C79 H79 115.3 . . ?
C78 C79 H79 115.3 . . ?
F23 C108 C107 119.1(13) . . ?
F23 C108 C109 117.6(11) . . ?
C107 C108 C109 123.3(13) . . ?
C129 C97 H97 117.3 . . ?
C98 C97 C129 125.4(16) . . ?
C98 C97 H97 117.3 . . ?
C74 C68 H68 115.8 . . ?
C74 C68 C69 128.4(16) . . ?
C69 C68 H68 115.8 . . ?
C138 C127 C126 125.3(13) . . ?
C138 C127 H127 117.3 . . ?
C126 C127 H127 117.3 . . ?
C68 C74 C73 126.3(13) . . ?
C68 C74 C75 125.4(14) . . ?
C75 C74 C73 108.2(12) . . ?
O8 C62 C63 126.0(14) . . ?
O8 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C118 C117 C4G 106.7(13) . . ?
C116 C117 C118 125.6(14) . . ?
C116 C117 C4G 127.6(14) . . ?
O16 C119 C118 121.8(17) . . ?
O16 C119 H119 119.1 . . ?
C118 C119 H119 119.1 . . ?
C64 C67 H67 116.2 . . ?
C65 C67 C64 127.7(14) . . ?
C65 C67 H67 116.2 . . ?
C51 C52 H52 117.6 . . ?
C53 C52 H52 117.6 . . ?
C53 C52 C51 124.7(18) . . ?
C4G C112 H112 116.1 . . ?
C4G C112 C113 127.9(16) . . ?
C113 C112 H112 116.1 . . ?
F20 C81 C82 117.6(12) . . ?
F20 C81 C80 118.9(12) . . ?
C80 C81 C82 123.4(13) . . ?
O1 C7 C8 124.9(14) . . ?
O1 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C120 C121 C122 127.6(14) . . ?
C120 C121 C4G 105.7(13) . . ?
C122 C121 C4G 126.7(13) . . ?
C18 C17 H17 114.1 . . ?
C16 C17 C18 131.7(15) . . ?
C16 C17 H17 114.1 . . ?
C124 C125 H125 115.1 . . ?
C139 C125 H125 115.1 . . ?
C139 C125 C124 129.8(15) . . ?
F22 C106 C107 117.7(13) . . ?
F22 C106 C111 118.0(14) . . ?
C107 C106 C111 124.3(13) . . ?
C29 C27 H27 125.0 . . ?
C29 C27 C28 110.0(13) . . ?
C28 C27 H27 125.0 . . ?
C22 C23 I9 119.8(11) . . ?
C24 C23 I9 119.6(10) . . ?
C24 C23 C22 120.2(13) . . ?
C77 C75 C76 122.7(14) . . ?
C74 C75 C77 108.4(14) . . ?
C74 C75 C76 128.9(14) . . ?
C50 C51 H51 115.5 . . ?
C52 C51 C50 128.9(16) . . ?
C52 C51 H51 115.5 . . ?
C130 C131 C94 127.1(15) . . ?
C103 C131 C130 108.7(12) . . ?
C103 C131 C94 124.1(14) . . ?
C72 C71 H71 117.4 . . ?
C72 C71 C70 125.2(15) . . ?
C70 C71 H71 117.4 . . ?
C123 C124 H124 115.8 . . ?
C125 C124 C123 128.3(15) . . ?
C125 C124 H124 115.8 . . ?
C100 C99 C98 130.3(14) . . ?
C100 C99 H99 114.9 . . ?
C98 C99 H99 114.9 . . ?
C67 C65 H65 114.7 . . ?
C67 C65 C66 130.5(14) . . ?
C66 C65 H65 114.7 . . ?
O11 C102 C132 128.0(15) . . ?
O11 C102 H102 116.0 . . ?
C132 C102 H102 116.0 . . ?
O4 C26 H26 116.6 . . ?
O4 C26 C28 126.9(14) . . ?
C28 C26 H26 116.6 . . ?
F8 C24 C19 117.2(14) . . ?
F8 C24 C23 121.5(13) . . ?
C23 C24 C19 121.3(13) . . ?
C25 C36 C35 127.3(13) . . ?
C25 C36 H36 116.3 . . ?
C35 C36 H36 116.3 . . ?
O7 C104 C60 127.8(15) . . ?
O7 C104 H104 116.1 . . ?
C60 C104 H104 116.1 . . ?
C14 C15 H15 116.5 . . ?
C16 C15 C14 127.0(15) . . ?
C16 C15 H15 116.5 . . ?
O2 C11 C10 125.5(14) . . ?
O2 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
C126 C139 C125 129.2(14) . . ?
C126 C139 H139 115.4 . . ?
C125 C139 H139 115.4 . . ?
F24 C110 C109 119.6(12) . . ?
F24 C110 C111 117.9(11) . . ?
C109 C110 C111 122.4(13) . . ?
O6 C95 C47 127.4(17) . . ?
O6 C95 H95 116.3 . . ?
C47 C95 H95 116.3 . . ?
C17 C16 C15 129.2(14) . . ?
C17 C16 H16 115.4 . . ?
C15 C16 H16 115.4 . . ?
C50 C46 C48 105.6(14) . . ?
C45 C46 C50 131.7(16) . . ?
C45 C46 C48 122.4(14) . . ?
C47 C49 C50 105.8(14) . . ?
C55 C49 C50 127.0(14) . . ?
C55 C49 C47 127.0(15) . . ?
C117 C116 H116 116.6 . . ?
C115 C116 C117 126.9(16) . . ?
C115 C116 H116 116.6 . . ?
O15 C122 C121 130.0(17) . . ?
O15 C122 H122 115.0 . . ?
C121 C122 H122 115.0 . . ?
C57 C66 C65 127.1(14) . . ?
C57 C66 H66 116.5 . . ?
C65 C66 H66 116.5 . . ?
O14 C134 C135 125.1(14) . . ?
O14 C134 H134 117.4 . . ?
C135 C134 H134 117.4 . . ?
C68 C69 H69 114.7 . . ?
C70 C69 C68 130.5(16) . . ?
C70 C69 H69 114.7 . . ?
C112 C4G C117 127.7(14) . . ?
C112 C4G C121 125.7(14) . . ?
C121 C4G C117 106.7(11) . . ?
C32 C28 C26 129.5(13) . . ?
C27 C28 C32 107.6(13) . . ?
C27 C28 C26 122.9(13) . . ?
O12 C94 C131 127.0(16) . . ?
O12 C94 H94 116.5 . . ?
C131 C94 H94 116.5 . . ?
O10 C76 C75 126.2(15) . . ?
O10 C76 H76 116.9 . . ?
C75 C76 H76 116.9 . . ?
C113 C114 H114 115.4 . . ?
C115 C114 H114 115.4 . . ?
C115 C114 C113 129.2(18) . . ?
C112 C113 C114 128.9(16) . . ?
C112 C113 H113 115.5 . . ?
C114 C113 H113 115.5 . . ?
O5 C45 C46 127.3(19) . . ?
O5 C45 H45 116.3 . . ?
C46 C45 H45 116.3 . . ?
C71 C70 H70 116.6 . . ?
C69 C70 C71 126.8(15) . . ?
C69 C70 H70 116.6 . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(17) . . ?
C49 C55 C54 132.1(16) . . ?
C49 C55 H55 114.0 . . ?
C54 C55 H55 114.0 . . ?
C52 C53 C54 137.3(19) . . ?
C52 C53 H53 111.4 . . ?
C54 C53 H53 111.4 . . ?
C116 C115 H115 114.2 . . ?
C114 C115 C116 131.7(18) . . ?
C114 C115 H115 114.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I3 C5 C4 F1 -0.4(18) . . . . ?
I3 C5 C4 C3 -179.7(11) . . . . ?
I6 C56 C128 F5 0.2(19) . . . . ?
I6 C56 C128 C89 -178.3(11) . . . . ?
I6 C56 C38 F6 -2(2) . . . . ?
I6 C56 C38 C37 177.4(11) . . . . ?
I17 C93 C91 F16 1.5(19) . . . . ?
I17 C93 C91 C86 -178.3(11) . . . . ?
I17 C93 C92 F17 -1(2) . . . . ?
I17 C93 C92 C88 175.9(11) . . . . ?
I10 C39 C40 F10 1(2) . . . . ?
I10 C39 C40 C41 -179.8(11) . . . . ?
I10 C39 C44 F11 0(2) . . . . ?
I10 C39 C44 C42 179.3(12) . . . . ?
I20 C84 C83 F21 -5(2) . . . . ?
I20 C84 C83 C82 177.4(12) . . . . ?
I20 C84 C85 F19 2.1(19) . . . . ?
I20 C84 C85 C80 -177.4(11) . . . . ?
I13 C1Q C2B F15 2.8(19) . . . . ?
I13 C1Q C2B C101 -177.6(12) . . . . ?
I13 C1Q C2X F13 -5.2(19) . . . . ?
I13 C1Q C2X C2F 177.7(12) . . . . ?
I4 C37 C96 F4 2(2) . . . . ?
I4 C37 C96 C89 178.9(12) . . . . ?
I16 C88 C87 F18 0.4(19) . . . . ?
I16 C88 C87 C86 -177.9(11) . . . . ?
I16 C88 C92 F17 -3.0(19) . . . . ?
I16 C88 C92 C93 179.9(11) . . . . ?
I1 C3 C2 F3 0.4(19) . . . . ?
I1 C3 C2 C1 179.4(11) . . . . ?
I1 C3 C4 F1 0.7(18) . . . . ?
I1 C3 C4 C5 179.9(11) . . . . ?
I11 C41 C43 F12 0(2) . . . . ?
I11 C41 C43 C42 -177.7(11) . . . . ?
I11 C41 C40 F10 -3(2) . . . . ?
I11 C41 C40 C39 178.1(12) . . . . ?
I8 C21 C22 F9 3(2) . . . . ?
I8 C21 C22 C23 -179.0(12) . . . . ?
I8 C21 C20 F7 -3(2) . . . . ?
I8 C21 C20 C19 176.6(12) . . . . ?
I24 C109 C108 F23 0(2) . . . . ?
I24 C109 C108 C107 -178.2(12) . . . . ?
I24 C109 C110 F24 -1(2) . . . . ?
I24 C109 C110 C111 176.8(11) . . . . ?
I2 C1 C2 F3 -0.9(19) . . . . ?
I2 C1 C2 C3 -180.0(11) . . . . ?
I18 C86 C91 F16 0.1(19) . . . . ?
I18 C86 C91 C93 179.9(11) . . . . ?
I18 C86 C87 F18 2.3(18) . . . . ?
I18 C86 C87 C88 -179.4(11) . . . . ?
I5 C89 C128 F5 0.9(19) . . . . ?
I5 C89 C128 C56 179.5(11) . . . . ?
I5 C89 C96 F4 -1.2(19) . . . . ?
I5 C89 C96 C37 -177.7(12) . . . . ?
I12 C42 C43 F12 -0.5(19) . . . . ?
I12 C42 C43 C41 177.7(12) . . . . ?
I12 C42 C44 F11 1(2) . . . . ?
I12 C42 C44 C39 -177.5(12) . . . . ?
I21 C82 C83 F21 3(2) . . . . ?
I21 C82 C83 C84 -179.0(12) . . . . ?
I21 C82 C81 F20 -2.6(19) . . . . ?
I21 C82 C81 C80 -179.7(11) . . . . ?
I14 C2F C2X F13 3(2) . . . . ?
I14 C2F C2X C1Q -180.0(12) . . . . ?
I19 C80 C81 F20 3(2) . . . . ?
I19 C80 C81 C82 -179.9(11) . . . . ?
I15 C101 C1R F14 2.0(19) . . . . ?
I15 C101 C1R C2F -179.4(12) . . . . ?
I15 C101 C2B F15 -1(2) . . . . ?
I15 C101 C2B C1Q 179.2(11) . . . . ?
I22 C111 C106 F22 0(2) . . . . ?
I22 C111 C106 C107 -178.9(12) . . . . ?
I22 C111 C110 F24 -1.6(19) . . . . ?
I22 C111 C110 C109 -179.5(12) . . . . ?
I9 C23 C24 F8 3(2) . . . . ?
I9 C23 C24 C19 -176.3(12) . . . . ?
I7 C19 C20 F7 2(2) . . . . ?
I7 C19 C20 C21 -177.4(13) . . . . ?
I7 C19 C24 F8 0(2) . . . . ?
I7 C19 C24 C23 178.9(13) . . . . ?
I23 C107 C108 F23 1(2) . . . . ?
I23 C107 C108 C109 178.5(12) . . . . ?
I23 C107 C106 F22 3(2) . . . . ?
I23 C107 C106 C111 -178.8(13) . . . . ?
F2 C6 C5 I3 -1.0(19) . . . . ?
F2 C6 C5 C4 178.1(13) . . . . ?
F2 C6 C1 I2 1.2(19) . . . . ?
F2 C6 C1 C2 -178.6(13) . . . . ?
F6 C38 C37 I4 -0.5(19) . . . . ?
F6 C38 C37 C96 -179.0(13) . . . . ?
F19 C85 C80 I19 -1.0(19) . . . . ?
F19 C85 C80 C81 -178.6(13) . . . . ?
F9 C22 C23 I9 -5(2) . . . . ?
F9 C22 C23 C24 -177.4(15) . . . . ?
F14 C1R C2F I14 -1(2) . . . . ?
F14 C1R C2F C2X 179.4(14) . . . . ?
O3 C30 C29 C31 3(3) . . . . ?
O3 C30 C29 C27 -178.9(17) . . . . ?
O4 C26 C28 C32 -1(3) . . . . ?
O4 C26 C28 C27 -179.2(17) . . . . ?
C6 C5 C4 F1 -179.5(12) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C6 C1 C2 F3 178.9(13) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C56 C38 C37 I4 -179.8(11) . . . . ?
C56 C38 C37 C96 2(2) . . . . ?
C101 C1R C2F I14 -180.0(12) . . . . ?
C101 C1R C2F C2X 1(2) . . . . ?
C128 C56 C38 F6 -179.4(13) . . . . ?
C128 C56 C38 C37 0(2) . . . . ?
C128 C89 C96 F4 178.4(13) . . . . ?
C128 C89 C96 C37 2(2) . . . . ?
C5 C6 C1 I2 -179.8(11) . . . . ?
C5 C6 C1 C2 0(2) . . . . ?
C1 C6 C5 I3 -180.0(11) . . . . ?
C1 C6 C5 C4 -1(2) . . . . ?
C38 C56 C128 F5 177.9(13) . . . . ?
C38 C56 C128 C89 -1(2) . . . . ?
C38 C37 C96 F4 -179.2(13) . . . . ?
C38 C37 C96 C89 -3(2) . . . . ?
C43 C41 C40 F10 -178.9(13) . . . . ?
C43 C41 C40 C39 2(2) . . . . ?
C43 C42 C44 F11 178.2(13) . . . . ?
C43 C42 C44 C39 -1(2) . . . . ?
C135 C105 C137 C138 0.9(18) . . . . ?
C135 C105 C137 C136 -178.3(14) . . . . ?
C135 C123 C124 C125 178.3(16) . . . . ?
C84 C85 C80 I19 178.5(11) . . . . ?
C84 C85 C80 C81 1(2) . . . . ?
C2 C3 C4 F1 179.7(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C129 C130 C133 C132 -177.1(13) . . . . ?
C129 C130 C133 C100 3(2) . . . . ?
C129 C130 C131 C103 176.8(14) . . . . ?
C129 C130 C131 C94 -7(3) . . . . ?
C64 C59 C60 C61 1.2(17) . . . . ?
C64 C59 C60 C104 178.1(15) . . . . ?
C64 C59 C58 C57 2(3) . . . . ?
C64 C63 C62 O8 -1(3) . . . . ?
C64 C67 C65 C66 1(3) . . . . ?
C91 C86 C87 F18 -177.9(13) . . . . ?
C91 C86 C87 C88 0(2) . . . . ?
C91 C93 C92 F17 178.7(13) . . . . ?
C91 C93 C92 C88 -4(2) . . . . ?
C83 C82 C81 F20 179.4(13) . . . . ?
C83 C82 C81 C80 2(2) . . . . ?
C83 C84 C85 F19 179.7(13) . . . . ?
C83 C84 C85 C80 0(2) . . . . ?
C87 C86 C91 F16 -179.7(12) . . . . ?
C87 C86 C91 C93 0(2) . . . . ?
C87 C88 C92 F17 -178.2(13) . . . . ?
C87 C88 C92 C93 5(2) . . . . ?
C4 C3 C2 F3 -178.6(12) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C92 C88 C87 F18 175.6(12) . . . . ?
C92 C88 C87 C86 -3(2) . . . . ?
C92 C93 C91 F16 -178.5(13) . . . . ?
C92 C93 C91 C86 2(2) . . . . ?
C105 C135 C123 C138 -0.7(17) . . . . ?
C105 C135 C123 C124 179.3(14) . . . . ?
C105 C135 C134 O14 179.1(16) . . . . ?
C105 C137 C138 C123 -1.3(16) . . . . ?
C105 C137 C138 C127 -178.6(14) . . . . ?
C105 C137 C136 O13 176.0(16) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C13 C12 C10 C9 -1.4(17) . . . . ?
C13 C12 C10 C11 -175.9(15) . . . . ?
C13 C12 C18 C17 3(3) . . . . ?
C13 C8 C7 O1 2(3) . . . . ?
C50 C46 C45 O5 8(3) . . . . ?
C50 C49 C55 C54 -4(3) . . . . ?
C78 C73 C72 C71 175(2) . . . . ?
C78 C73 C74 C68 -178.5(15) . . . . ?
C78 C73 C74 C75 -0.8(17) . . . . ?
C78 C77 C75 C74 -2.3(19) . . . . ?
C78 C77 C75 C76 -178.9(15) . . . . ?
C137 C138 C123 C135 1.3(16) . . . . ?
C137 C138 C123 C124 -178.8(14) . . . . ?
C137 C138 C127 C126 -177.2(15) . . . . ?
C1R C101 C2B F15 -179.8(13) . . . . ?
C1R C101 C2B C1Q 1(2) . . . . ?
C1R C2F C2X F13 -177.9(13) . . . . ?
C1R C2F C2X C1Q -1(2) . . . . ?
C73 C78 C77 C75 2(2) . . . . ?
C73 C78 C79 O9 -1(3) . . . . ?
C73 C72 C71 C70 4(3) . . . . ?
C73 C74 C75 C77 1.9(18) . . . . ?
C73 C74 C75 C76 178.3(15) . . . . ?
C85 C84 C83 F21 177.7(13) . . . . ?
C85 C84 C83 C82 0(2) . . . . ?
C85 C80 C81 F20 -179.3(13) . . . . ?
C85 C80 C81 C82 -2(2) . . . . ?
C21 C22 C23 I9 177.3(12) . . . . ?
C21 C22 C23 C24 5(3) . . . . ?
C61 C60 C104 O7 177.5(18) . . . . ?
C61 C63 C62 O8 179.2(17) . . . . ?
C22 C21 C20 F7 -178.8(14) . . . . ?
C22 C21 C20 C19 1(3) . . . . ?
C22 C23 C24 F8 175.2(15) . . . . ?
C22 C23 C24 C19 -4(3) . . . . ?
C59 C64 C63 C61 -0.5(17) . . . . ?
C59 C64 C63 C62 179.8(15) . . . . ?
C59 C64 C67 C65 -4(3) . . . . ?
C59 C60 C104 O7 1(3) . . . . ?
C30 C29 C27 C28 179.2(15) . . . . ?
C77 C78 C73 C72 179.9(16) . . . . ?
C77 C78 C73 C74 -0.6(18) . . . . ?
C77 C78 C79 O9 -178.5(19) . . . . ?
C77 C75 C76 O10 177.5(17) . . . . ?
C60 C61 C63 C64 1.3(18) . . . . ?
C60 C61 C63 C62 -179.0(14) . . . . ?
C60 C59 C58 C57 -175.3(16) . . . . ?
C130 C129 C97 C98 2(3) . . . . ?
C130 C133 C100 C99 -4(3) . . . . ?
C130 C131 C94 O12 2(3) . . . . ?
C14 C13 C12 C10 179.3(15) . . . . ?
C14 C13 C12 C18 -3(3) . . . . ?
C14 C13 C8 C9 -177.9(15) . . . . ?
C14 C13 C8 C7 1(3) . . . . ?
C14 C15 C16 C17 3(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C12 C13 C8 C9 1.7(17) . . . . ?
C12 C13 C8 C7 -179.5(16) . . . . ?
C12 C10 C9 C8 2.4(17) . . . . ?
C12 C10 C11 O2 -5(3) . . . . ?
C12 C18 C17 C16 0(4) . . . . ?
C138 C137 C136 O13 -3(3) . . . . ?
C138 C123 C124 C125 -2(3) . . . . ?
C40 C41 C43 F12 176.6(13) . . . . ?
C40 C41 C43 C42 -2(2) . . . . ?
C40 C39 C44 F11 -177.8(13) . . . . ?
C40 C39 C44 C42 1(2) . . . . ?
C72 C73 C74 C68 1(3) . . . . ?
C72 C73 C74 C75 178.7(15) . . . . ?
C72 C71 C70 C69 -1(3) . . . . ?
C132 C133 C100 C99 176.8(16) . . . . ?
C132 C103 C131 C130 0.2(18) . . . . ?
C132 C103 C131 C94 -176.0(15) . . . . ?
C10 C12 C18 C17 -178.9(17) . . . . ?
C10 C9 C8 C13 -2.6(18) . . . . ?
C10 C9 C8 C7 178.5(14) . . . . ?
C2B C101 C1R F14 -179.3(13) . . . . ?
C2B C101 C1R C2F -1(2) . . . . ?
C2B C1Q C2X F13 177.8(13) . . . . ?
C2B C1Q C2X C2F 1(2) . . . . ?
C58 C57 C66 C65 3(3) . . . . ?
C58 C59 C60 C61 178.7(15) . . . . ?
C58 C59 C60 C104 -4(3) . . . . ?
C9 C10 C11 O2 -178.8(16) . . . . ?
C9 C8 C7 O1 -179.8(16) . . . . ?
C123 C135 C105 C137 -0.1(18) . . . . ?
C123 C135 C134 O14 0(3) . . . . ?
C123 C138 C127 C126 6(3) . . . . ?
C120 C118 C117 C116 -175.5(16) . . . . ?
C120 C118 C117 C4G 1.0(17) . . . . ?
C120 C118 C119 O16 -178.3(17) . . . . ?
C120 C121 C122 O15 179.3(17) . . . . ?
C120 C121 C4G C117 0.8(16) . . . . ?
C120 C121 C4G C112 -178.9(15) . . . . ?
C133 C130 C131 C103 -0.1(17) . . . . ?
C133 C130 C131 C94 175.9(15) . . . . ?
C133 C132 C103 C131 -0.1(18) . . . . ?
C133 C132 C102 O11 0(3) . . . . ?
C133 C100 C99 C98 4(3) . . . . ?
C44 C42 C43 F12 -177.2(13) . . . . ?
C44 C42 C43 C41 1(2) . . . . ?
C44 C39 C40 F10 179.1(13) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
C31 C33 C34 C35 1(3) . . . . ?
C31 C29 C27 C28 -2.2(18) . . . . ?
C31 C32 C25 C36 5(3) . . . . ?
C31 C32 C28 C27 -1.2(17) . . . . ?
C31 C32 C28 C26 -179.3(15) . . . . ?
C103 C132 C133 C130 0.1(17) . . . . ?
C103 C132 C133 C100 179.8(14) . . . . ?
C103 C132 C102 O11 -178.8(17) . . . . ?
C103 C131 C94 O12 177.3(18) . . . . ?
C33 C31 C29 C30 0(3) . . . . ?
C33 C31 C29 C27 -178.4(15) . . . . ?
C33 C31 C32 C25 -3(3) . . . . ?
C33 C31 C32 C28 179.7(14) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C18 C12 C10 C9 -179.6(15) . . . . ?
C18 C12 C10 C11 6(3) . . . . ?
C18 C17 C16 C15 -3(4) . . . . ?
C29 C31 C33 C34 179.8(17) . . . . ?
C29 C31 C32 C25 177.6(16) . . . . ?
C29 C31 C32 C28 -0.1(17) . . . . ?
C29 C27 C28 C32 2.2(18) . . . . ?
C29 C27 C28 C26 -179.6(15) . . . . ?
C32 C31 C33 C34 0(3) . . . . ?
C32 C31 C29 C30 179.8(16) . . . . ?
C32 C31 C29 C27 1.4(18) . . . . ?
C32 C25 C36 C35 -4(3) . . . . ?
C34 C35 C36 C25 2(3) . . . . ?
C25 C32 C28 C27 -179.1(15) . . . . ?
C25 C32 C28 C26 3(3) . . . . ?
C47 C48 C46 C50 -2.9(17) . . . . ?
C47 C48 C46 C45 -176.9(15) . . . . ?
C47 C49 C55 C54 -178.2(18) . . . . ?
C48 C47 C95 O6 -178.8(18) . . . . ?
C48 C47 C49 C50 1.8(18) . . . . ?
C48 C47 C49 C55 176.9(16) . . . . ?
C48 C46 C45 O5 -179.6(18) . . . . ?
C2X C1Q C2B F15 179.9(13) . . . . ?
C2X C1Q C2B C101 0(2) . . . . ?
C136 C137 C138 C123 177.8(15) . . . . ?
C136 C137 C138 C127 0(3) . . . . ?
C8 C13 C14 C15 179.7(17) . . . . ?
C8 C13 C12 C10 -0.2(17) . . . . ?
C8 C13 C12 C18 178.0(16) . . . . ?
C63 C64 C59 C60 -0.4(16) . . . . ?
C63 C64 C59 C58 -177.8(15) . . . . ?
C63 C64 C67 C65 177.2(17) . . . . ?
C63 C61 C60 C59 -1.6(18) . . . . ?
C63 C61 C60 C104 -178.6(15) . . . . ?
C96 C89 C128 F5 -178.6(13) . . . . ?
C96 C89 C128 C56 0(2) . . . . ?
C20 C19 C24 F8 -177.7(14) . . . . ?
C20 C19 C24 C23 2(2) . . . . ?
C20 C21 C22 F9 179.0(14) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C118 C120 C121 C122 -179.2(15) . . . . ?
C118 C120 C121 C4G -0.2(18) . . . . ?
C118 C117 C116 C115 178.3(17) . . . . ?
C118 C117 C4G C112 178.6(15) . . . . ?
C118 C117 C4G C121 -1.1(16) . . . . ?
C79 C78 C73 C72 2(3) . . . . ?
C79 C78 C73 C74 -178.1(16) . . . . ?
C79 C78 C77 C75 179.4(16) . . . . ?
C108 C107 C106 F22 179.8(14) . . . . ?
C108 C107 C106 C111 -1(3) . . . . ?
C108 C109 C110 F24 -179.5(14) . . . . ?
C108 C109 C110 C111 -2(2) . . . . ?
C97 C129 C130 C133 -3(2) . . . . ?
C97 C129 C130 C131 -179.6(16) . . . . ?
C97 C98 C99 C100 -3(3) . . . . ?
C68 C74 C75 C77 179.6(15) . . . . ?
C68 C74 C75 C76 -4(3) . . . . ?
C68 C69 C70 C71 0(3) . . . . ?
C127 C138 C123 C135 178.4(15) . . . . ?
C127 C138 C123 C124 -2(3) . . . . ?
C127 C126 C139 C125 -1(3) . . . . ?
C74 C73 C72 C71 -4(3) . . . . ?
C74 C68 C69 C70 -1(3) . . . . ?
C74 C75 C76 O10 2(3) . . . . ?
C117 C118 C119 O16 1(3) . . . . ?
C117 C116 C115 C114 2(4) . . . . ?
C119 C118 C117 C116 5(3) . . . . ?
C119 C118 C117 C4G -178.7(16) . . . . ?
C67 C64 C59 C60 -179.2(15) . . . . ?
C67 C64 C59 C58 3(3) . . . . ?
C67 C64 C63 C61 178.3(15) . . . . ?
C67 C64 C63 C62 -1(3) . . . . ?
C67 C65 C66 C57 0(3) . . . . ?
C81 C82 C83 F21 -178.9(13) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C121 C120 C118 C117 -0.5(19) . . . . ?
C121 C120 C118 C119 179.2(15) . . . . ?
C106 C107 C108 F23 -176.7(14) . . . . ?
C106 C107 C108 C109 1(2) . . . . ?
C106 C111 C110 F24 179.3(14) . . . . ?
C106 C111 C110 C109 1(2) . . . . ?
C51 C50 C46 C48 178.5(15) . . . . ?
C51 C50 C46 C45 -8(3) . . . . ?
C51 C50 C49 C47 -177.8(16) . . . . ?
C51 C50 C49 C55 7(3) . . . . ?
C51 C52 C53 C54 7(4) . . . . ?
C131 C130 C133 C132 0.0(16) . . . . ?
C131 C130 C133 C100 -179.7(15) . . . . ?
C124 C125 C139 C126 4(3) . . . . ?
C99 C98 C97 C129 1(3) . . . . ?
C102 C132 C133 C130 -179.1(15) . . . . ?
C102 C132 C133 C100 1(3) . . . . ?
C102 C132 C103 C131 179.1(15) . . . . ?
C24 C19 C20 F7 179.7(13) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
C11 C10 C9 C8 177.5(14) . . . . ?
C139 C126 C127 C138 -5(3) . . . . ?
C139 C125 C124 C123 -1(3) . . . . ?
C110 C109 C108 F23 178.2(14) . . . . ?
C110 C109 C108 C107 0(2) . . . . ?
C110 C111 C106 F22 178.9(13) . . . . ?
C110 C111 C106 C107 0(2) . . . . ?
C95 C47 C48 C46 -177.0(15) . . . . ?
C95 C47 C49 C50 179.4(16) . . . . ?
C95 C47 C49 C55 -6(3) . . . . ?
C46 C50 C51 C52 179.6(18) . . . . ?
C46 C50 C49 C47 -3.7(17) . . . . ?
C46 C50 C49 C55 -178.8(16) . . . . ?
C49 C50 C51 C52 -7(3) . . . . ?
C49 C50 C46 C48 4.0(17) . . . . ?
C49 C50 C46 C45 177.3(17) . . . . ?
C49 C47 C48 C46 0.6(18) . . . . ?
C49 C47 C95 O6 4(3) . . . . ?
C116 C117 C4G C112 -5(3) . . . . ?
C116 C117 C4G C121 175.3(15) . . . . ?
C122 C121 C4G C117 179.8(14) . . . . ?
C122 C121 C4G C112 0(2) . . . . ?
C66 C57 C58 C59 -5(3) . . . . ?
C134 C135 C105 C137 -179.0(14) . . . . ?
C134 C135 C123 C138 178.1(15) . . . . ?
C134 C135 C123 C124 -2(3) . . . . ?
C69 C68 C74 C73 1(3) . . . . ?
C69 C68 C74 C75 -175.9(17) . . . . ?
C4G C117 C116 C115 3(3) . . . . ?
C4G C112 C113 C114 1(3) . . . . ?
C4G C121 C122 O15 1(3) . . . . ?
C28 C32 C25 C36 -178.0(16) . . . . ?
C113 C112 C4G C117 2(3) . . . . ?
C113 C112 C4G C121 -178.0(16) . . . . ?
C113 C114 C115 C116 -2(4) . . . . ?
C55 C54 C53 C52 -8(4) . . . . ?
C53 C52 C51 C50 1(3) . . . . ?
C53 C54 C55 C49 4(3) . . . . ?
C115 C114 C113 C112 -1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
