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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ZHANGZHICHENG_183k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2166477'
loop_
_audit_author_name
_audit_author_address
'Zhicheng Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H13 F N), Cd I4'
_chemical_formula_sum            'C10 H26 Cd F2 I4 N2'
_chemical_formula_weight         832.33
_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'
Cd Cd -0.8075 1.2024 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4619(10)
_cell_length_b                   14.2560(18)
_cell_length_c                   16.857(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2273.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.399
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      183.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4715
_reflns_number_total             5192
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.735
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.033
_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)+(0.0397P)²+10.2877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(7)
 0.41(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C1 = N1-C2 = N1-C3 = N1-C4 = N2-C6 = N2-C7 = N2-C8 = N2-C9
 1.49 with sigma of 0.01
 C4-C5 = C9-C10
 1.51 with sigma of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C7(H7A,
 H7B,H7C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51964(8) 0.79540(5) 0.84193(5) 0.04643(19) Uani 1 1 d . . . . .
Cd1 Cd 0.51651(8) 0.98773(5) 0.87037(4) 0.03457(17) Uani 1 1 d . . . . .
I4 I 0.73591(8) 1.06987(5) 0.78676(5) 0.04674(19) Uani 1 1 d . . . . .
I3 I 0.54708(11) 1.04042(6) 1.02820(4) 0.0591(3) Uani 1 1 d . . . . .
I2 I 0.25337(8) 1.04438(6) 0.82015(6) 0.0583(2) Uani 1 1 d . . . . .
N1 N 0.9976(10) 0.6515(5) 0.4266(5) 0.040(2) Uani 1 1 d D . . . .
N2 N 0.0213(9) 0.2624(6) 0.6295(5) 0.041(2) Uani 1 1 d D . . . .
F1 F 0.9203(15) 0.4485(7) 0.4703(6) 0.108(4) Uani 1 1 d . . . . .
C4 C 1.0185(16) 0.5615(7) 0.3818(7) 0.058(3) Uani 1 1 d D . . . .
H4A H 1.0176 0.5762 0.3244 0.070 Uiso 1 1 calc R . . . .
H4B H 1.1138 0.5372 0.3947 0.070 Uiso 1 1 calc R . . . .
C2 C 1.1107(14) 0.7178(10) 0.3994(8) 0.061(4) Uani 1 1 d D . . . .
H2A H 1.0981 0.7313 0.3429 0.092 Uiso 1 1 calc GR . . . .
H2B H 1.2037 0.6891 0.4079 0.092 Uiso 1 1 calc GR . . . .
H2C H 1.1044 0.7762 0.4298 0.092 Uiso 1 1 calc GR . . . .
C1 C 1.013(2) 0.6377(10) 0.5136(5) 0.072(5) Uani 1 1 d D . . . .
H1A H 1.0215 0.6989 0.5397 0.108 Uiso 1 1 calc GR . . . .
H1B H 1.0980 0.6004 0.5243 0.108 Uiso 1 1 calc GR . . . .
H1C H 0.9300 0.6047 0.5342 0.108 Uiso 1 1 calc GR . . . .
F2 F 0.0566(18) 0.2894(10) 0.8096(6) 0.132(5) Uani 1 1 d . . . . .
C8 C -0.1321(11) 0.2526(13) 0.6093(10) 0.070(4) Uani 1 1 d D . . . .
H8A H -0.1869 0.2442 0.6581 0.105 Uiso 1 1 calc GR . . . .
H8B H -0.1454 0.1980 0.5748 0.105 Uiso 1 1 calc GR . . . .
H8C H -0.1644 0.3093 0.5818 0.105 Uiso 1 1 calc GR . . . .
C5 C 0.9141(19) 0.4848(10) 0.3964(10) 0.079(5) Uani 1 1 d D . . . .
H5A H 0.8177 0.5096 0.3871 0.095 Uiso 1 1 calc R . . . .
H5B H 0.9308 0.4339 0.3575 0.095 Uiso 1 1 calc R . . . .
C3 C 0.8564(14) 0.6925(11) 0.4092(11) 0.076(5) Uani 1 1 d D . . . .
H3A H 0.7836 0.6574 0.4379 0.114 Uiso 1 1 calc GR . . . .
H3B H 0.8379 0.6889 0.3521 0.114 Uiso 1 1 calc GR . . . .
H3C H 0.8548 0.7583 0.4261 0.114 Uiso 1 1 calc GR . . . .
C7 C 0.0750(14) 0.1756(8) 0.6697(9) 0.061(3) Uani 1 1 d D . . . .
H7A H 0.1772 0.1808 0.6777 0.091 Uiso 1 1 calc GR . . . .
H7B H 0.0546 0.1208 0.6365 0.091 Uiso 1 1 calc GR . . . .
H7C H 0.0280 0.1684 0.7212 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.0505(16) 0.3467(9) 0.6785(8) 0.071(4) Uani 1 1 d D . . . .
H9A H 0.0170 0.4025 0.6490 0.085 Uiso 1 1 calc R . . . .
H9B H 0.1541 0.3528 0.6845 0.085 Uiso 1 1 calc R . . . .
C10 C -0.015(2) 0.3486(13) 0.7602(8) 0.094(7) Uani 1 1 d D . . . .
H10A H -0.0120 0.4132 0.7816 0.113 Uiso 1 1 calc R . . . .
H10B H -0.1154 0.3290 0.7568 0.113 Uiso 1 1 calc R . . . .
C6 C 0.0995(19) 0.273(2) 0.5533(8) 0.127(11) Uani 1 1 d D . . . .
H6A H 0.0858 0.3365 0.5327 0.190 Uiso 1 1 calc GR . . . .
H6B H 0.0636 0.2273 0.5148 0.190 Uiso 1 1 calc GR . . . .
H6C H 0.2004 0.2618 0.5624 0.190 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cd1 2.7836(10) . ?
Cd1 I4 2.7690(10) . ?
Cd1 I3 2.7796(10) . ?
Cd1 I2 2.7509(11) . ?
N1 C4 1.501(10) . ?
N1 C2 1.500(11) . ?
N1 C1 1.487(10) . ?
N1 C3 1.487(11) . ?
N2 C8 1.497(10) . ?
N2 C7 1.500(11) . ?
N2 C9 1.485(11) . ?
N2 C6 1.489(11) . ?
F1 C5 1.352(19) . ?
C4 C5 1.494(12) . ?
F2 C10 1.37(2) . ?
C9 C10 1.511(12) . ?

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
I4 Cd1 I1 108.72(3) . . ?
I4 Cd1 I3 107.15(3) . . ?
I3 Cd1 I1 115.46(4) . . ?
I2 Cd1 I1 104.23(3) . . ?
I2 Cd1 I4 113.44(4) . . ?
I2 Cd1 I3 108.02(4) . . ?
C2 N1 C4 106.9(9) . . ?
C1 N1 C4 111.7(9) . . ?
C1 N1 C2 108.3(10) . . ?
C1 N1 C3 109.6(12) . . ?
C3 N1 C4 110.8(11) . . ?
C3 N1 C2 109.4(10) . . ?
C8 N2 C7 110.7(10) . . ?
C9 N2 C8 112.4(11) . . ?
C9 N2 C7 110.7(10) . . ?
C9 N2 C6 107.8(14) . . ?
C6 N2 C8 107.1(11) . . ?
C6 N2 C7 107.7(13) . . ?
C5 C4 N1 117.1(10) . . ?
F1 C5 C4 113.8(13) . . ?
N2 C9 C10 116.4(12) . . ?
F2 C10 C9 109.9(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(7)
2 0.41(7)

####################################################################### 
# 
# 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_zzc_210330_253k_rise
_database_code_depnum_ccdc_archive 'CCDC 2166478'
loop_
_audit_author_name
_audit_author_address
'Zhicheng Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd I4, 2(C5 F N)'
_chemical_formula_sum            'C10 Cd F2 I4 N2'
_chemical_formula_weight         806.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 I1 F1 Cd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
C C 0.0033 0.0016 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.4331(7)
_cell_length_b                   9.4991(7)
_cell_length_c                   17.0349(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2335.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    263.07(12)
_cell_measurement_theta_max      29.2460
_cell_measurement_theta_min      2.7540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.849
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      263.07(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_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     -8.00  29.00   0.50    0.84    --   -6.89 -99.00 -90.00   74
  2  ω    -18.00  19.00   0.50    0.84    --   -6.89 -99.00  60.00   74
  3  ω    -83.00 -13.00   0.50    0.84    --   -6.89 -19.00 120.00  140
  4  ω     30.00  58.00   0.50    0.84    --   -6.89  72.00  -1.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0156250000
_diffrn_orient_matrix_UB_12      -0.0112701000
_diffrn_orient_matrix_UB_13      0.0389824000
_diffrn_orient_matrix_UB_21      -0.0365156000
_diffrn_orient_matrix_UB_22      0.0428290000
_diffrn_orient_matrix_UB_23      0.0143754000
_diffrn_orient_matrix_UB_31      -0.0289297000
_diffrn_orient_matrix_UB_32      -0.0601065000
_diffrn_orient_matrix_UB_33      0.0029049000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1447
_reflns_number_total             2199
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.458
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1450P)²+18.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.2847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N2-C6 = N2-C5 = N2-C7
 1.49 with sigma of 0.01
 F2-C8 = F2'-C8
 1.38 with sigma of 0.01
 F1-C4 = F1'-C4'
 1.38 with sigma of 0.01
 C4-C3 = C4'-C3
 1.52 with sigma of 0.01
 N1-C3
 1.49 with sigma of 0.01
 F2-C7 = F1-C3 = F1'-C3
 2.45 with sigma of 0.01
 N1-C2
 1.49 with sigma of 0.01
 F2-C6
 2.9 with sigma of 0.01
 F1-C1
 2.6 with sigma of 0.01
 C8-C7
 1.51 with sigma of 0.01
 C2-C1
 2.5 with sigma of 0.01
 C2-C3
 2.5 with sigma of 0.01
 C1-C3
 2.5 with sigma of 0.01
 N1-C1
 1.49 with sigma of 0.01
 F2-C7 \\sim F1-C3
 with sigma of 0.02
2. Restrained planarity
 C6, N2, C7, C8, F2
 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(C4')
\\sim Ueq, Uanis(C8') \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(F1) = Uanis(C4)
Uanis(F2) = Uanis(C8)
Uanis(C5) = Uanis(N2) = Uanis(C6)
5. Others
 Fixed Sof: C8(0.25) F2(0.25) F1(0.25) C4(0.25) C8'(0.25) F2'(0.25) F1'(0.25)
 C4'(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.74253(10) 0.7500 0.37862(10) 0.0776(6) Uani 1 2 d S TU P . .
I1 I 0.55302(12) 0.7500 0.35373(15) 0.1187(8) Uani 1 2 d S TU P . .
I3 I 0.80986(10) 0.50737(15) 0.31044(11) 0.1212(7) Uani 1 1 d . U . . .
I2 I 0.80064(16) 0.7500 0.53382(12) 0.1297(10) Uani 1 2 d S TU P . .
N2 N 0.6048(19) 0.7500 0.0802(15) 0.137(5) Uani 1 2 d DS TU P A .
N1 N 0.513(2) 0.2500 0.3619(19) 0.251(9) Uani 1 2 d DS TU P . .
C7 C 0.6901(18) 0.7500 0.1290(17) 0.141(6) Uani 1 2 d DS TU P . .
C5 C 0.5466(17) 0.628(2) 0.1044(15) 0.137(5) Uani 1 1 d D U . . .
C6 C 0.614(2) 0.7500 -0.0070(15) 0.137(5) Uani 1 2 d DS TU P . .
C3 C 0.599(2) 0.2500 0.313(2) 0.259(9) Uani 1 2 d DS TU P . .
C1 C 0.426(2) 0.2500 0.313(3) 0.261(10) Uani 1 2 d DS TU P . .
C2 C 0.513(3) 0.133(3) 0.4211(19) 0.265(10) Uani 1 1 d D U . . .
C8 C 0.7914(18) 0.7500 0.1070(18) 0.147(7) Uani 0.5 2 d DS TU P A 1
F2 F 0.810(2) 0.7500 0.0277(18) 0.147(7) Uani 0.5 2 d DS TU P A 1
F1 F 0.523(5) 0.310(16) 0.189(3) 0.254(10) Uani 0.25 1 d D U . B 1
C4 C 0.604(9) 0.32(4) 0.232(9) 0.254(10) Uani 0.25 1 d D U . B 1
C8' C 0.763(7) 0.659(12) 0.107(6) 0.135(7) Uani 0.25 1 d . U . A 2
F2' F 0.802(4) 0.650(5) 0.049(2) 0.131(8) Uani 0.25 1 d D U . A 2
F1' F 0.532(7) 0.153(17) 0.192(5) 0.255(11) Uani 0.25 1 d D U . B 2
C4' C 0.613(5) 0.18(4) 0.233(10) 0.254(10) Uani 0.25 1 d D U . B 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
Cd1 I1 2.768(2) . ?
Cd1 I3 2.7577(17) . ?
Cd1 I3 2.7577(17) 7_575 ?
Cd1 I2 2.774(3) . ?
N2 C7 1.486(10) . ?
N2 C5 1.491(10) 7_575 ?
N2 C5 1.491(10) . ?
N2 C6 1.490(10) . ?
N1 C3 1.501(10) . ?
N1 C1 1.499(10) . ?
N1 C2 1.503(9) 7_565 ?
N1 C2 1.503(9) . ?
C7 C8 1.509(10) . ?
C7 C8' 1.41(11) . ?
C7 C8' 1.41(11) 7_575 ?
C3 C4 1.517(10) . ?
C3 C4 1.517(10) 7_565 ?
C3 C4' 1.517(10) 7_565 ?
C3 C4' 1.517(10) . ?
C8 F2 1.378(10) . ?
F1 F1 1.1(3) 7_565 ?
F1 C4 1.8(2) 7_565 ?
F1 C4 1.380(10) . ?
C4 F1 1.8(2) 7_565 ?
C4 C4 1.2(7) 7_565 ?
C8' C8' 1.7(2) 7_575 ?
C8' F2' 1.14(10) . ?
F1' C4' 1.380(10) . ?
C4' C4' 1.3(7) 7_565 ?

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
I1 Cd1 I2 116.41(9) . . ?
I3 Cd1 I1 106.48(6) . . ?
I3 Cd1 I1 106.48(6) 7_575 . ?
I3 Cd1 I3 113.39(10) . 7_575 ?
I3 Cd1 I2 107.15(6) 7_575 . ?
I3 Cd1 I2 107.15(6) . . ?
C7 N2 C5 108.1(16) . . ?
C7 N2 C5 108.1(16) . 7_575 ?
C7 N2 C6 119(3) . . ?
C5 N2 C5 102(3) . 7_575 ?
C6 N2 C5 109.0(18) . . ?
C6 N2 C5 109.0(18) . 7_575 ?
C3 N1 C2 111.7(9) . . ?
C3 N1 C2 111.7(9) . 7_565 ?
C1 N1 C3 112.7(10) . . ?
C1 N1 C2 111.9(9) . 7_565 ?
C1 N1 C2 111.9(9) . . ?
C2 N1 C2 96(3) 7_565 . ?
N2 C7 C8 132(2) . . ?
C8' C7 N2 118(5) 7_575 . ?
C8' C7 N2 118(5) . . ?
C8' C7 C8' 75(9) 7_575 . ?
N1 C3 C4 123(8) . 7_565 ?
N1 C3 C4 123(8) . . ?
N1 C3 C4' 127(6) . 7_565 ?
N1 C3 C4' 127(6) . . ?
C4 C3 C4 48(10) . 7_565 ?
C4' C3 C4' 51(10) . 7_565 ?
F2 C8 C7 115.8(11) . . ?
F1 F1 C4 92(10) 7_565 . ?
F1 F1 C4 49(9) 7_565 7_565 ?
C4 F1 C4 43(10) . 7_565 ?
C3 C4 F1 94(10) . 7_565 ?
F1 C4 C3 115.2(11) . . ?
F1 C4 F1 38(10) . 7_565 ?
C4 C4 C3 66(10) 7_565 . ?
C4 C4 F1 49(9) 7_565 7_565 ?
C4 C4 F1 88(10) 7_565 . ?
C7 C8' C8' 52(5) . 7_575 ?
F2' C8' C7 131(9) . . ?
F2' C8' C8' 95(6) . 7_575 ?
F1' C4' C3 115.2(12) . . ?
C4' C4' C3 64(10) 7_565 . ?
C4' C4' F1' 101(10) 7_565 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.181
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_zzc_211202_233k
_database_code_depnum_ccdc_archive 'CCDC 2166480'
loop_
_audit_author_name
_audit_author_address
'Zhicheng Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'I4 Zn, 2(C5 H13 F N)'
_chemical_formula_sum            'C10 H26 F2 I4 N2 Zn'
_chemical_formula_weight         785.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Zn1 I1 F1'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3191(3)
_cell_length_b                   14.1463(4)
_cell_length_c                   16.6946(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2200.86(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6878
_cell_measurement_temperature    232.5(6)
_cell_measurement_theta_max      31.7770
_cell_measurement_theta_min      1.8980
_exptl_absorpt_coefficient_mu    6.734
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9815
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      232.5(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_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     17.00  42.00   0.50    0.50    --    8.72 -99.00 -30.00   50
  2  ω    -13.00  43.00   0.50    0.50    --    8.72 -99.00 -90.00  112
  3  ω     -8.00  79.00   0.50    0.50    --    8.72  48.00  81.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075670000
_diffrn_orient_matrix_UB_12      -0.0296223000
_diffrn_orient_matrix_UB_13      0.0340190000
_diffrn_orient_matrix_UB_21      0.0757213000
_diffrn_orient_matrix_UB_22      -0.0035451000
_diffrn_orient_matrix_UB_23      0.0030536000
_diffrn_orient_matrix_UB_31      0.0010702000
_diffrn_orient_matrix_UB_32      0.0403068000
_diffrn_orient_matrix_UB_33      0.0252664000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3566
_reflns_number_total             3820
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+7.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C16(H16A,H16B), C18(H18A,H18B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C0AA(H0AA,H0AB,H0AC), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I002 I -0.04065(9) 0.53384(5) -0.02095(3) 0.0602(2) Uani 1 1 d . . .
I004 I 0.23139(8) 0.54274(5) 0.17817(5) 0.0682(2) Uani 1 1 d . . .
Zn05 Zn -0.01370(10) 0.48768(6) 0.12991(5) 0.0356(2) Uani 1 1 d . . .
I1 I -0.02014(7) 0.30793(4) 0.15665(4) 0.05397(17) Uani 1 1 d . . .
I2 I -0.22225(7) 0.56862(4) 0.20790(4) 0.05294(17) Uani 1 1 d . . .
N4 N -0.4831(8) 0.2595(5) 0.1333(4) 0.0440(16) Uani 1 1 d . . .
N5 N 0.0044(8) 0.3518(5) 0.4273(4) 0.0424(16) Uani 1 1 d . . .
C9 C -0.0184(14) 0.4440(7) 0.3840(6) 0.068(3) Uani 1 1 d . . .
H9A H -0.0180 0.4309 0.3270 0.082 Uiso 1 1 calc R . .
H9B H -0.1137 0.4667 0.3975 0.082 Uiso 1 1 calc R . .
C12 C -0.4538(12) 0.3465(8) 0.1781(8) 0.071(3) Uani 1 1 d . . .
H12A H -0.4907 0.3994 0.1473 0.085 Uiso 1 1 calc R . .
H12B H -0.3506 0.3543 0.1818 0.085 Uiso 1 1 calc R . .
F7 F -0.4567(14) 0.2928(7) 0.3150(5) 0.131(4) Uani 1 1 d . . .
C8 C -0.1107(13) 0.2835(9) 0.3983(7) 0.072(3) Uani 1 1 d . . .
H8A H -0.2037 0.3107 0.4070 0.108 Uiso 1 1 calc R . .
H8B H -0.1032 0.2252 0.4275 0.108 Uiso 1 1 calc R . .
H8C H -0.0976 0.2714 0.3422 0.108 Uiso 1 1 calc R . .
F10 F 0.0769(13) 0.5571(5) 0.4726(5) 0.126(4) Uani 1 1 d . . .
C11 C -0.6361(12) 0.2437(10) 0.1129(8) 0.077(3) Uani 1 1 d . . .
H11A H -0.6895 0.2316 0.1610 0.115 Uiso 1 1 calc R . .
H11B H -0.6441 0.1903 0.0776 0.115 Uiso 1 1 calc R . .
H11C H -0.6738 0.2989 0.0869 0.115 Uiso 1 1 calc R . .
C0AA C -0.4245(11) 0.1746(7) 0.1767(7) 0.059(2) Uani 1 1 d . . .
H0AA H -0.3371 0.1915 0.2035 0.089 Uiso 1 1 calc R . .
H0AB H -0.4055 0.1250 0.1388 0.089 Uiso 1 1 calc R . .
H0AC H -0.4935 0.1530 0.2153 0.089 Uiso 1 1 calc R . .
C13 C -0.0053(18) 0.3627(8) 0.5131(6) 0.083(4) Uani 1 1 d . . .
H13A H 0.0830 0.3885 0.5332 0.125 Uiso 1 1 calc R . .
H13B H -0.0223 0.3022 0.5374 0.125 Uiso 1 1 calc R . .
H13C H -0.0829 0.4047 0.5259 0.125 Uiso 1 1 calc R . .
C15 C 0.1471(15) 0.3124(9) 0.4043(10) 0.092(4) Uani 1 1 d . . .
H15A H 0.1573 0.3141 0.3471 0.138 Uiso 1 1 calc R . .
H15B H 0.1542 0.2482 0.4225 0.138 Uiso 1 1 calc R . .
H15C H 0.2217 0.3494 0.4285 0.138 Uiso 1 1 calc R . .
C16 C -0.5153(19) 0.3521(9) 0.2611(7) 0.087(4) Uani 1 1 d . . .
H16A H -0.5039 0.4163 0.2805 0.104 Uiso 1 1 calc R . .
H16B H -0.6174 0.3392 0.2581 0.104 Uiso 1 1 calc R . .
C18 C 0.0803(18) 0.5195(9) 0.3983(8) 0.089(4) Uani 1 1 d . . .
H18A H 0.1766 0.4965 0.3881 0.106 Uiso 1 1 calc R . .
H18B H 0.0611 0.5694 0.3599 0.106 Uiso 1 1 calc R . .
C19 C -0.3974(16) 0.2628(13) 0.0568(8) 0.097(5) Uani 1 1 d . . .
H19A H -0.4482 0.2994 0.0176 0.146 Uiso 1 1 calc R . .
H19B H -0.3836 0.1997 0.0370 0.146 Uiso 1 1 calc R . .
H19C H -0.3058 0.2913 0.0671 0.146 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I002 Zn05 2.6139(10) . ?
I004 Zn05 2.5442(11) . ?
Zn05 I1 2.5824(10) . ?
Zn05 I2 2.6045(11) . ?
N4 C12 1.467(13) . ?
N4 C11 1.483(14) . ?
N4 C0AA 1.505(12) . ?
N4 C19 1.506(15) . ?
N5 C9 1.506(11) . ?
N5 C8 1.522(13) . ?
N5 C13 1.444(12) . ?
N5 C15 1.493(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C18 1.429(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C16 1.503(18) . ?
F7 C16 1.346(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
F10 C18 1.350(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I004 Zn05 I002 108.35(4) . . ?
I004 Zn05 I1 105.52(4) . . ?
I004 Zn05 I2 112.15(4) . . ?
I1 Zn05 I002 114.23(4) . . ?
I1 Zn05 I2 109.22(4) . . ?
I2 Zn05 I002 107.47(4) . . ?
C12 N4 C11 115.0(8) . . ?
C12 N4 C0AA 110.9(8) . . ?
C12 N4 C19 107.9(10) . . ?
C11 N4 C0AA 109.8(8) . . ?
C11 N4 C19 108.6(9) . . ?
C0AA N4 C19 103.9(9) . . ?
C9 N5 C8 107.4(8) . . ?
C13 N5 C9 112.0(8) . . ?
C13 N5 C8 109.8(9) . . ?
C13 N5 C15 110.5(11) . . ?
C15 N5 C9 109.0(9) . . ?
C15 N5 C8 108.0(9) . . ?
N5 C9 H9A 107.7 . . ?
N5 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C18 C9 N5 118.5(10) . . ?
C18 C9 H9A 107.7 . . ?
C18 C9 H9B 107.7 . . ?
N4 C12 H12A 108.2 . . ?
N4 C12 H12B 108.2 . . ?
N4 C12 C16 116.3(11) . . ?
H12A C12 H12B 107.4 . . ?
C16 C12 H12A 108.2 . . ?
C16 C12 H12B 108.2 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C0AA H0AA 109.5 . . ?
N4 C0AA H0AB 109.5 . . ?
N4 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 108.4 . . ?
C12 C16 H16B 108.4 . . ?
F7 C16 C12 115.4(11) . . ?
F7 C16 H16A 108.4 . . ?
F7 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C9 C18 H18A 108.4 . . ?
C9 C18 H18B 108.4 . . ?
F10 C18 C9 115.6(11) . . ?
F10 C18 H18A 108.4 . . ?
F10 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N4 C12 C16 F7 68.4(16) . . . . ?
N5 C9 C18 F10 -67.6(16) . . . . ?
C8 N5 C9 C18 -177.4(11) . . . . ?
C11 N4 C12 C16 65.7(13) . . . . ?
C0AA N4 C12 C16 -59.7(12) . . . . ?
C13 N5 C9 C18 62.0(15) . . . . ?
C15 N5 C9 C18 -60.6(14) . . . . ?
C19 N4 C12 C16 -172.9(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.082
_oxdiff_exptl_absorpt_empirical_full_min 0.947
####################################################################### 
# 
# 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_zzc_211202_277k
_database_code_depnum_ccdc_archive 'CCDC 2166481'
loop_
_audit_author_name
_audit_author_address
'Zhicheng Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Zn, 2(C5 F N)'
_chemical_formula_sum            'C10 F2 I4 N2 Zn'
_chemical_formula_weight         759.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 I1 Zn1'
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'
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'
Zn Zn 0.2839 1.4301 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.3356(6)
_cell_length_b                   9.3530(5)
_cell_length_c                   16.9232(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2269.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    277.34(10)
_cell_measurement_theta_max      31.3300
_cell_measurement_theta_min      2.3890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      277.34(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_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     -7.00  44.00   0.50    0.49    --    8.72 -99.00 -30.00  102
  2  ω    -16.00  41.00   0.50    0.49    --    8.72 -99.00 -90.00  114
  3  ω     -6.00  23.00   0.50    0.49    --    8.72  48.00  81.00   58
  4  ω     37.00  79.00   0.50    0.49    --    8.72  48.00  81.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291355000
_diffrn_orient_matrix_UB_12      -0.0075866000
_diffrn_orient_matrix_UB_13      -0.0336255000
_diffrn_orient_matrix_UB_21      -0.0035071000
_diffrn_orient_matrix_UB_22      0.0754444000
_diffrn_orient_matrix_UB_23      -0.0030083000
_diffrn_orient_matrix_UB_31      0.0398364000
_diffrn_orient_matrix_UB_32      0.0010864000
_diffrn_orient_matrix_UB_33      -0.0248425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1498
_reflns_number_total             2128
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.546
_refine_diff_density_min         -1.636
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1733P)²+14.6710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C1 = N1-C3 = N1-C2
 1.49 with sigma of 0.01
 C2-C1
 2.5 with sigma of 0.01
 C3-C1
 2.5 with sigma of 0.01
 C4-C3
 1.51 with sigma of 0.01
 C3-C2
 2.5 with sigma of 0.01
 F1'-C4
 1.38 with sigma of 0.01
 F1-C4
 1.37 with sigma of 0.01
 C7-C8
 1.51 with sigma of 0.01
 N2-C7
 1.49 with sigma of 0.01
 F2'-C8
 1.38 with sigma of 0.01
 F2-C8
 1.37 with sigma of 0.01
 C7-C5
 2.5 with sigma of 0.01
 N2-C5
 1.49 with sigma of 0.01
 F1-C3
 2.44 with sigma of 0.01
 N2-C6
 1.49 with sigma of 0.01
 C6-C5 = C6-C7
 2.5 with sigma of 0.01
 F2-C7
 2.44 with sigma of 0.01
 C5_$1-C5
 2.5 with sigma of 0.01
 F2'-C7
 2.38 with sigma of 0.01
 F1'-C3
 2.38 with sigma of 0.01
 C8-C7 = C4-C3
 1.513 with sigma of 0.01
 N2-C6 = N2-C5 = N2-C7 = N1-C1 = N1-C3 = N1-C2
 1.485 with sigma of 0.01
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1') \\sim
Ueq, Uanis(F2') \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(N1) = Uanis(C2)
Uanis(C1) = Uanis(N1)
4. Others
 Fixed Sof: F1(0.25) F2(0.25) F1'(0.25) F2'(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.06470(11) 0.750000 0.35641(13) 0.1200(7) Uani 1 2 d S TU P . .
I3 I 0.30721(9) 0.52042(16) 0.31398(10) 0.1226(6) Uani 1 1 d . U . . .
I2 I 0.29389(14) 0.750000 0.52559(10) 0.1231(8) Uani 1 2 d S TU P . .
Zn1 Zn 0.24240(15) 0.750000 0.37859(13) 0.0761(7) Uani 1 2 d S TU P . .
N1 N 0.1061(8) 0.750000 0.0807(6) 0.143(4) Uani 1 2 d DS TU P . .
C3 C 0.1944(6) 0.750000 0.1276(7) 0.160(2) Uani 1 2 d DS TU P A .
C8 C 0.3850(10) 0.750000 0.7325(6) 0.249(2) Uani 1 2 d DS TU P . .
C2 C 0.1210(14) 0.750000 -0.0064(6) 0.143(4) Uani 1 2 d DS TU P . .
C1 C 0.0401(9) 0.6361(16) 0.1077(9) 0.143(4) Uani 1 1 d D U . . .
C4 C 0.2947(8) 0.750000 0.1005(9) 0.165(2) Uani 1 2 d DS TU P . .
N2 N 0.4972(9) 0.750000 0.8664(7) 0.256(6) Uani 1 2 d DS TU P . .
C7 C 0.4079(9) 0.750000 0.8196(6) 0.262(2) Uani 1 2 d DS TU P B .
C5 C 0.5538(9) 0.6173(5) 0.8457(11) 0.265(4) Uani 1 1 d D U . . .
C6 C 0.4773(17) 0.750000 0.9538(6) 0.268(4) Uani 1 2 d DS TU P B .
F1 F 0.3095(15) 0.800(4) 0.0253(11) 0.159(2) Uani 0.25 1 d D U P A 1
F2 F 0.4601(16) 0.750000 0.6825(9) 0.257(4) Uani 0.5 2 d DS TU P B 1
F1' F 0.3085(15) 0.646(3) 0.0434(14) 0.162(4) Uani 0.25 1 d D U P A 2
F2' F 0.4653(15) 0.750000 0.6877(9) 0.257(4) Uani 0.5 2 d DS TU P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Zn1 2.575(3) . ?
I3 Zn1 2.5825(18) . ?
I2 Zn1 2.595(3) . ?
N1 C3 1.494(7) . ?
N1 C2 1.490(6) . ?
N1 C1 1.497(6) . ?
N1 C1 1.497(6) 7_575 ?
C3 C4 1.509(7) . ?
C8 C7 1.510(7) . ?
C8 F2 1.369(10) . ?
C8 F2' 1.378(10) . ?
C4 F1 1.372(10) . ?
C4 F1 1.372(10) 7_575 ?
C4 F1' 1.382(10) . ?
C4 F1' 1.382(10) 7_575 ?
N2 C7 1.505(7) . ?
N2 C5 1.524(5) . ?
N2 C5 1.524(5) 7_575 ?
N2 C6 1.507(7) . ?
F1 F1 0.93(8) 7_575 ?

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
I1 Zn1 I3 107.11(7) . . ?
I1 Zn1 I3 107.11(7) . 7_575 ?
I1 Zn1 I2 114.91(11) . . ?
I3 Zn1 I3 112.49(11) . 7_575 ?
I3 Zn1 I2 107.67(7) 7_575 . ?
I3 Zn1 I2 107.67(7) . . ?
C3 N1 C1 112.0(6) . 7_575 ?
C3 N1 C1 112.0(6) . . ?
C2 N1 C3 113.8(7) . . ?
C2 N1 C1 113.1(6) . . ?
C2 N1 C1 113.1(6) . 7_575 ?
C1 N1 C1 90.8(15) . 7_575 ?
N1 C3 C4 130.2(10) . . ?
F2 C8 C7 115.7(10) . . ?
F2' C8 C7 110.9(9) . . ?
F1 C4 C3 115.4(10) . . ?
F1 C4 C3 115.4(10) 7_575 . ?
F1 C4 F1 40(4) . 7_575 ?
F1 C4 F1' 25(2) . 7_575 ?
F1 C4 F1' 64(2) 7_575 7_575 ?
F1' C4 C3 110.4(9) 7_575 . ?
F1' C4 C3 110.4(9) . . ?
F1' C4 F1' 89(3) . 7_575 ?
C7 N2 C5 109.4(5) . . ?
C7 N2 C5 109.4(5) . 7_575 ?
C7 N2 C6 110.8(7) . . ?
C5 N2 C5 109.1(7) 7_575 . ?
C6 N2 C5 109.0(6) . 7_575 ?
C6 N2 C5 109.0(6) . . ?
N2 C7 C8 134.2(9) . . ?
F1 F1 C4 70.1(18) 7_575 . ?

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
N1 C3 C4 F1 22(2) . . . . ?
N1 C3 C4 F1 -22(2) . . . 7_575 ?
N1 C3 C4 F1' -48.5(16) . . . . ?
N1 C3 C4 F1' 48.5(16) . . . 7_575 ?
C3 C4 F1 F1 -99.9(10) . . . 7_575 ?
C2 N1 C3 C4 0.000(1) . . . . ?
C1 N1 C3 C4 -129.8(8) 7_575 . . . ?
C1 N1 C3 C4 129.8(8) . . . . ?
C5 N2 C7 C8 -59.7(5) . . . . ?
C5 N2 C7 C8 59.7(5) 7_575 . . . ?
C6 N2 C7 C8 180.000(4) . . . . ?
F2 C8 C7 N2 0.000(5) . . . . ?
F2' C8 C7 N2 0.000(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.890
####################################################################### 
# 
# 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_zzc_210305_4_235K
_database_code_depnum_ccdc_archive 'CCDC 2166479'
loop_
_audit_author_name
_audit_author_address
'Zhicheng Zhang'
;Southeast University
China
;
_audit_update_record             
;
2022-04-14 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H13 F N), Cd I4'
_chemical_formula_sum            'C10 H26 Cd F2 I4 N2'
_chemical_formula_weight         832.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 F1 Cd1 I1'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4851(2)
_cell_length_b                   14.3502(4)
_cell_length_c                   16.9573(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2308.11(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10164
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.304
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14682
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      235(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00   2.00   0.50    1.00    --   -7.05 -19.00  86.00  172
  2  ω    -17.00  25.00   0.50    1.00    --   -7.05 -99.00  30.00   84
  3  ω    -18.00  27.00   0.50    1.00    --   -7.05 -99.00-180.00   90
  4  ω    -39.00 -14.00   0.50    1.00    --   -7.05 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107057000
_diffrn_orient_matrix_UB_12      -0.0473883000
_diffrn_orient_matrix_UB_13      -0.0102796000
_diffrn_orient_matrix_UB_21      -0.0737830000
_diffrn_orient_matrix_UB_22      -0.0077798000
_diffrn_orient_matrix_UB_23      0.0016754000
_diffrn_orient_matrix_UB_31      -0.0057602000
_diffrn_orient_matrix_UB_32      0.0117260000
_diffrn_orient_matrix_UB_33      -0.0405078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                4719
_reflns_number_total             5520
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.392
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+7.0582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(7)
 0.48(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C5-C4
 1.53 with sigma of 0.01
 N8-C0AA = N8-C1AA
 1.52 with sigma of 0.01
 C4AA-C3AA
 2.5 with sigma of 0.02
 N1-C2 \\sim N1-C1 \\sim N1-C3 \\sim N1-C4
 with sigma of 0.02
 N8-C3AA \\sim N8-C1AA \\sim N8-C0AA \\sim N1-C2 \\sim N1-C3 \\sim N1-C1
 with sigma of 0.02
 N8-C4AA \\sim N1-C4
 with sigma of 0.02
 C9-C4AA \\sim C5-C4
 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C4AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C1AA) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F2) = Uanis(C9)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C9(H9A,H9B), C4AA(H4A1,H4A2)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C0AA(H0A1,H0A2,H0A3),
 C1AA(H1A1,H1A2,H1A3), C3AA(H3A1,H3A2,H3A3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cd1 Cd 0.48572(7) 0.51059(4) 0.62634(3) 0.04678(13) Uani 1 1 d . U . . .
I1 I 0.48126(7) 0.70169(4) 0.65221(5) 0.06686(18) Uani 1 1 d . U . . .
I2 I 0.26322(8) 0.43276(5) 0.70814(5) 0.07158(19) Uani 1 1 d . U . . .
I4 I 0.74563(8) 0.45151(6) 0.67955(5) 0.0783(2) Uani 1 1 d . U . . .
I3 I 0.46052(11) 0.45564(6) 0.47015(4) 0.0863(3) Uani 1 1 d . U . . .
N1 N 0.9945(8) 0.3511(4) 0.4234(4) 0.0578(18) Uani 1 1 d D U . . .
F1 F 0.9221(18) 0.5533(6) 0.4650(6) 0.166(5) Uani 1 1 d . U . . .
C3 C 1.017(2) 0.3664(9) 0.5102(5) 0.106(5) Uani 1 1 d D U . . .
H3A H 0.9576 0.4164 0.5280 0.158 Uiso 1 1 calc R U . . .
H3B H 1.1139 0.3821 0.5197 0.158 Uiso 1 1 calc R U . . .
H3C H 0.9937 0.3105 0.5384 0.158 Uiso 1 1 calc R U . . .
C4 C 1.0212(12) 0.4397(5) 0.3786(6) 0.089(3) Uani 1 1 d D U . . .
H4A H 1.1161 0.4607 0.3903 0.106 Uiso 1 1 calc R U . . .
H4B H 1.0170 0.4261 0.3227 0.106 Uiso 1 1 calc R U . . .
C1 C 1.1091(13) 0.2841(9) 0.3968(7) 0.086(3) Uani 1 1 d D U . . .
H1A H 1.0868 0.2224 0.4146 0.128 Uiso 1 1 calc R U . . .
H1B H 1.1979 0.3032 0.4187 0.128 Uiso 1 1 calc R U . . .
H1C H 1.1150 0.2846 0.3403 0.128 Uiso 1 1 calc R U . . .
C2 C 0.8536(13) 0.3128(13) 0.4025(13) 0.139(6) Uani 1 1 d D U . . .
H2A H 0.7893 0.3632 0.3928 0.208 Uiso 1 1 calc R U . . .
H2B H 0.8190 0.2755 0.4454 0.208 Uiso 1 1 calc R U . . .
H2C H 0.8615 0.2751 0.3560 0.208 Uiso 1 1 calc R U . . .
C5 C 0.9206(14) 0.5182(7) 0.3959(9) 0.126(5) Uani 1 1 d D U . . .
H5A H 0.9395 0.5679 0.3586 0.152 Uiso 1 1 calc R U . . .
H5B H 0.8258 0.4960 0.3855 0.152 Uiso 1 1 calc R U . . .
N8 N 0.4846(6) 0.2633(5) 0.1335(4) 0.067(2) Uani 1 1 d D U . . .
C9 C 0.521(3) 0.3488(18) 0.2615(9) 0.191(5) Uani 1 1 d D U . . .
H9A H 0.6189 0.3320 0.2544 0.229 Uiso 1 1 calc R U . . .
H9B H 0.5160 0.4109 0.2839 0.229 Uiso 1 1 calc R U . . .
F2 F 0.4543(18) 0.2860(10) 0.3095(6) 0.191(5) Uani 1 1 d . U . . .
C0AA C 0.4265(13) 0.1746(6) 0.1677(8) 0.095(3) Uani 1 1 d D U . . .
H0A1 H 0.3277 0.1823 0.1783 0.142 Uiso 1 1 calc R U . . .
H0A2 H 0.4750 0.1604 0.2159 0.142 Uiso 1 1 calc R U . . .
H0A3 H 0.4395 0.1247 0.1308 0.142 Uiso 1 1 calc R U . . .
C1AA C 0.6375(8) 0.2490(13) 0.1129(10) 0.110(4) Uani 1 1 d D U . . .
H1A1 H 0.6739 0.3044 0.0886 0.165 Uiso 1 1 calc R U . . .
H1A2 H 0.6460 0.1976 0.0770 0.165 Uiso 1 1 calc R U . . .
H1A3 H 0.6899 0.2358 0.1600 0.165 Uiso 1 1 calc R U . . .
C4AA C 0.4432(18) 0.3448(10) 0.1844(7) 0.128(3) Uani 1 1 d D U . . .
H4A1 H 0.4610 0.4020 0.1555 0.154 Uiso 1 1 calc R U . . .
H4A2 H 0.3428 0.3415 0.1949 0.154 Uiso 1 1 calc R U . . .
C3AA C 0.4117(19) 0.2635(14) 0.0560(7) 0.137(4) Uani 1 1 d D U . . .
H3A1 H 0.3345 0.2202 0.0573 0.205 Uiso 1 1 calc R U . . .
H3A2 H 0.4769 0.2454 0.0155 0.205 Uiso 1 1 calc R U . . .
H3A3 H 0.3766 0.3249 0.0451 0.205 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
Cd1 I1 2.7775(8) . ?
Cd1 I2 2.7614(9) . ?
Cd1 I4 2.7587(10) . ?
Cd1 I3 2.7737(9) . ?
N1 C3 1.504(10) . ?
N1 C4 1.502(10) . ?
N1 C1 1.520(12) . ?
N1 C2 1.488(13) . ?
F1 C5 1.276(17) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.504(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N8 C0AA 1.503(8) . ?
N8 C1AA 1.506(8) . ?
N8 C4AA 1.506(12) . ?
N8 C3AA 1.485(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 F2 1.37(3) . ?
C9 C4AA 1.501(18) . ?
C0AA H0A1 0.9600 . ?
C0AA H0A2 0.9600 . ?
C0AA H0A3 0.9600 . ?
C1AA H1A1 0.9600 . ?
C1AA H1A2 0.9600 . ?
C1AA H1A3 0.9600 . ?
C4AA H4A1 0.9700 . ?
C4AA H4A2 0.9700 . ?
C3AA H3A1 0.9600 . ?
C3AA H3A2 0.9600 . ?
C3AA H3A3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Cd1 I1 107.96(3) . . ?
I2 Cd1 I3 107.39(3) . . ?
I4 Cd1 I1 105.39(3) . . ?
I4 Cd1 I2 113.22(3) . . ?
I4 Cd1 I3 107.57(3) . . ?
I3 Cd1 I1 115.48(3) . . ?
C3 N1 C4 110.3(8) . . ?
C3 N1 C1 106.3(9) . . ?
C4 N1 C1 105.4(7) . . ?
C2 N1 C3 114.4(12) . . ?
C2 N1 C4 110.1(10) . . ?
C2 N1 C1 109.8(10) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.4 . . ?
N1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 N1 115.4(9) . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F1 C5 C4 117.9(12) . . ?
F1 C5 H5A 107.9 . . ?
F1 C5 H5B 107.8 . . ?
C4 C5 H5A 107.9 . . ?
C4 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C0AA N8 C1AA 109.1(9) . . ?
C0AA N8 C4AA 109.9(9) . . ?
C1AA N8 C4AA 119.3(10) . . ?
C3AA N8 C0AA 99.9(10) . . ?
C3AA N8 C1AA 104.1(10) . . ?
C3AA N8 C4AA 112.6(10) . . ?
H9A C9 H9B 108.8 . . ?
F2 C9 H9A 110.6 . . ?
F2 C9 H9B 110.7 . . ?
F2 C9 C4AA 105.6(18) . . ?
C4AA C9 H9A 110.6 . . ?
C4AA C9 H9B 110.6 . . ?
N8 C0AA H0A1 109.5 . . ?
N8 C0AA H0A2 109.5 . . ?
N8 C0AA H0A3 109.5 . . ?
H0A1 C0AA H0A2 109.5 . . ?
H0A1 C0AA H0A3 109.5 . . ?
H0A2 C0AA H0A3 109.5 . . ?
N8 C1AA H1A1 109.5 . . ?
N8 C1AA H1A2 109.5 . . ?
N8 C1AA H1A3 109.5 . . ?
H1A1 C1AA H1A2 109.5 . . ?
H1A1 C1AA H1A3 109.5 . . ?
H1A2 C1AA H1A3 109.5 . . ?
N8 C4AA H4A1 108.9 . . ?
N8 C4AA H4A2 108.8 . . ?
C9 C4AA N8 113.7(14) . . ?
C9 C4AA H4A1 108.8 . . ?
C9 C4AA H4A2 108.8 . . ?
H4A1 C4AA H4A2 107.7 . . ?
N8 C3AA H3A1 109.5 . . ?
N8 C3AA H3A2 109.5 . . ?
N8 C3AA H3A3 109.5 . . ?
H3A1 C3AA H3A2 109.5 . . ?
H3A1 C3AA H3A3 109.5 . . ?
H3A2 C3AA H3A3 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.869
_oxdiff_exptl_absorpt_empirical_full_min 0.668
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(7)
2 0.48(7)

