# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ay_190819_7_293k
_database_code_depnum_ccdc_archive 'CCDC 2043827'
loop_
_audit_author_name
_audit_author_address
'hao cheng'
;NanChang University
China
;
_audit_update_record             
;
2020-11-11 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd2 Cl6, 2(C6 H13 F N)'
_chemical_formula_sum            'C12 H26 Cd2 Cl6 F2 N2'
_chemical_formula_weight         673.85
_chemical_absolute_configuration R
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 F1 Cl1 Cd1'
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'
Cl Cl 0.1484 0.1585 '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'
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                   6.7569(2)
_cell_length_b                   16.9429(4)
_cell_length_c                   18.9468(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2169.06(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      31.1490
_cell_measurement_theta_min      2.1680
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12176
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.952
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  28.00   0.50    1.50    --    5.18  96.00 -49.00   94
  2  ω     45.00  77.00   0.50    1.50    --    5.18  37.00 -30.00   64
  3  ω    -24.00  16.00   0.50    1.50    --   -5.03 -96.00-159.00   80
  4  ω    -15.00  27.00   0.50    1.50    --    5.18 -99.00  60.00   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      0.0485955000
_diffrn_orient_matrix_UB_12      -0.0098927000
_diffrn_orient_matrix_UB_13      -0.0319789000
_diffrn_orient_matrix_UB_21      0.0227185000
_diffrn_orient_matrix_UB_22      -0.0378778000
_diffrn_orient_matrix_UB_23      0.0137482000
_diffrn_orient_matrix_UB_31      -0.0902059000
_diffrn_orient_matrix_UB_32      -0.0148671000
_diffrn_orient_matrix_UB_33      -0.0137705000
_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         0.635
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.657
_reflns_number_gt                4639
_reflns_number_total             5069
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 1706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.079
_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)+(0.0308P)²+0.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00M), C00L(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00D,H00E), C00F(H00F,H00G), C00H(H00N,H00O), C00I(H00K,H00L), C00K(H00P,
 H00Q), C00N(H00S,H00T)
2.c Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C), C00G(H00H,H00I,H00J), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
Cd01 Cd -0.35304(3) 0.50809(2) 0.61711(2) 0.02692(7) Uani 1 1 d . . . . .
Cd02 Cd 0.14758(3) 0.50939(2) 0.61717(2) 0.02850(7) Uani 1 1 d . . . . .
Cl03 Cl -0.10457(13) 0.38984(4) 0.60348(4) 0.03240(14) Uani 1 1 d . . . . .
Cl04 Cl -0.10105(14) 0.55535(4) 0.71746(4) 0.03332(15) Uani 1 1 d . . . . .
Cl05 Cl -0.10602(14) 0.58192(4) 0.53288(4) 0.03443(15) Uani 1 1 d . . . . .
Cl06 Cl -0.60261(14) 0.46515(4) 0.51617(4) 0.03468(15) Uani 1 1 d . . . . .
Cl07 Cl -0.59825(13) 0.62802(4) 0.63170(4) 0.03594(16) Uani 1 1 d . . . . .
Cl08 Cl 0.39466(14) 0.43490(4) 0.70263(4) 0.03519(15) Uani 1 1 d . . . . .
F009 F 0.8803(4) 0.70305(17) 0.89008(18) 0.0836(9) Uani 1 1 d . . . . .
N00A N 0.4593(4) 0.63616(15) 0.86799(12) 0.0298(5) Uani 1 1 d . . . . .
N00B N 1.0874(5) 0.32665(15) 0.88441(13) 0.0383(6) Uani 1 1 d . . . . .
F00C F 0.6610(5) 0.3417(4) 0.8305(3) 0.150(2) Uani 1 1 d . . . . .
C00D C 0.5778(7) 0.5676(2) 0.8955(2) 0.0539(10) Uani 1 1 d . . . . .
H00A H 0.681721 0.586705 0.925470 0.081 Uiso 1 1 calc R U . . .
H00B H 0.634358 0.539169 0.856522 0.081 Uiso 1 1 calc R U . . .
H00C H 0.492977 0.533045 0.921897 0.081 Uiso 1 1 calc R U . . .
C00E C 0.5727(7) 0.7414(2) 0.9416(2) 0.0560(11) Uani 1 1 d . . . . .
H00D H 0.646706 0.722086 0.981987 0.067 Uiso 1 1 calc R U . . .
H00E H 0.530002 0.794963 0.951308 0.067 Uiso 1 1 calc R U . . .
C00F C 0.3978(7) 0.6893(2) 0.92736(17) 0.0420(8) Uani 1 1 d . . . . .
H00F H 0.364364 0.658634 0.968917 0.050 Uiso 1 1 calc R U . . .
H00G H 0.283664 0.720623 0.913915 0.050 Uiso 1 1 calc R U . . .
C00G C 0.2865(7) 0.6047(3) 0.8285(2) 0.0591(11) Uani 1 1 d . . . . .
H00H H 0.332076 0.572885 0.789897 0.089 Uiso 1 1 calc R U . . .
H00I H 0.209066 0.647824 0.810654 0.089 Uiso 1 1 calc R U . . .
H00J H 0.206710 0.573162 0.859518 0.089 Uiso 1 1 calc R U . . .
C00H C 0.9342(10) 0.2836(3) 0.7789(2) 0.0830(18) Uani 1 1 d . . . . .
H00N H 0.841721 0.240535 0.785919 0.100 Uiso 1 1 calc R U . . .
H00O H 0.970546 0.285234 0.729402 0.100 Uiso 1 1 calc R U . . .
C00I C 0.5843(7) 0.6894(2) 0.82318(17) 0.0415(8) Uani 1 1 d . . . . .
H00K H 0.502218 0.722487 0.793365 0.050 Uiso 1 1 calc R U . . .
H00L H 0.672924 0.658912 0.793538 0.050 Uiso 1 1 calc R U . . .
C00J C 0.6996(6) 0.7388(2) 0.8754(2) 0.0479(9) Uani 1 1 d . . . . .
H00M H 0.720164 0.792207 0.856871 0.057 Uiso 1 1 calc R U . . .
C00K C 1.1112(9) 0.2718(3) 0.8228(2) 0.0729(14) Uani 1 1 d . . . . .
H00P H 1.230093 0.284556 0.796418 0.087 Uiso 1 1 calc R U . . .
H00Q H 1.119735 0.217522 0.838668 0.087 Uiso 1 1 calc R U . . .
C00L C 0.8415(7) 0.3600(3) 0.8004(2) 0.0718(15) Uani 1 1 d . . . . .
H00R H 0.823923 0.394707 0.759455 0.086 Uiso 1 1 calc R U . . .
C1 C 0.9686(8) 0.2897(3) 0.9411(2) 0.0690(14) Uani 1 1 d . . . . .
H1A H 0.843926 0.272605 0.922268 0.103 Uiso 1 1 calc R U . . .
H1B H 0.946170 0.327421 0.978069 0.103 Uiso 1 1 calc R U . . .
H1C H 1.038795 0.245078 0.959825 0.103 Uiso 1 1 calc R U . . .
C00N C 0.9804(8) 0.3950(2) 0.8512(2) 0.0643(13) Uani 1 1 d . . . . .
H00S H 0.909597 0.425116 0.886745 0.077 Uiso 1 1 calc R U . . .
H00T H 1.072928 0.429802 0.827449 0.077 Uiso 1 1 calc R U . . .
C2 C 1.2801(8) 0.3543(4) 0.9128(3) 0.100(2) Uani 1 1 d . . . . .
H2A H 1.359559 0.309640 0.925659 0.150 Uiso 1 1 calc R U . . .
H2B H 1.257664 0.386677 0.953586 0.150 Uiso 1 1 calc R U . . .
H2C H 1.347701 0.384611 0.877352 0.150 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
Cd01 Cd02 3.3827(2) . ?
Cd01 Cd02 3.3743(2) 1_455 ?
Cd01 Cl03 2.6267(7) . ?
Cd01 Cl04 2.6750(8) . ?
Cd01 Cl05 2.6263(8) . ?
Cd01 Cl06 2.6515(8) . ?
Cd01 Cl07 2.6362(8) . ?
Cd01 Cl08 2.6589(8) 1_455 ?
Cd02 Cl03 2.6595(8) . ?
Cd02 Cl04 2.6532(8) . ?
Cd02 Cl05 2.6451(8) . ?
Cd02 Cl06 2.6596(8) 1_655 ?
Cd02 Cl07 2.6578(8) 1_655 ?
Cd02 Cl08 2.6461(8) . ?
F009 C00J 1.391(5) . ?
N00A C00D 1.504(4) . ?
N00A C00F 1.499(4) . ?
N00A C00G 1.485(5) . ?
N00A C00I 1.499(4) . ?
N00B C00K 1.501(4) . ?
N00B C1 1.480(5) . ?
N00B C00N 1.504(5) . ?
N00B C2 1.484(6) . ?
F00C C00L 1.382(6) . ?
C00D H00A 0.9600 . ?
C00D H00B 0.9600 . ?
C00D H00C 0.9600 . ?
C00E H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00E C00F 1.500(6) . ?
C00E C00J 1.521(6) . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
C00G H00J 0.9600 . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00H C00K 1.470(8) . ?
C00H C00L 1.495(8) . ?
C00I H00K 0.9700 . ?
C00I H00L 0.9700 . ?
C00I C00J 1.513(5) . ?
C00J H00M 0.9800 . ?
C00K H00P 0.9700 . ?
C00K H00Q 0.9700 . ?
C00L H00R 0.9800 . ?
C00L C00N 1.470(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C00N H00S 0.9700 . ?
C00N H00T 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
Cd02 Cd01 Cd02 179.251(11) 1_455 . ?
Cl03 Cd01 Cd02 50.643(18) . . ?
Cl03 Cd01 Cd02 130.10(2) . 1_455 ?
Cl03 Cd01 Cl04 83.76(2) . . ?
Cl03 Cd01 Cl06 97.25(2) . . ?
Cl03 Cd01 Cl07 179.15(3) . . ?
Cl03 Cd01 Cl08 96.54(3) . 1_455 ?
Cl04 Cd01 Cd02 50.305(19) . . ?
Cl04 Cd01 Cd02 129.37(2) . 1_455 ?
Cl05 Cd01 Cd02 50.326(19) . . ?
Cl05 Cd01 Cd02 129.25(2) . 1_455 ?
Cl05 Cd01 Cl03 84.11(2) . . ?
Cl05 Cd01 Cl04 83.39(2) . . ?
Cl05 Cd01 Cl06 95.55(3) . . ?
Cl05 Cd01 Cl07 95.51(3) . . ?
Cl05 Cd01 Cl08 179.34(3) . 1_455 ?
Cl06 Cd01 Cd02 129.65(2) . . ?
Cl06 Cd01 Cd02 50.660(19) . 1_455 ?
Cl06 Cd01 Cl04 178.45(3) . . ?
Cl06 Cd01 Cl08 84.48(3) . 1_455 ?
Cl07 Cd01 Cd02 50.687(19) . 1_455 ?
Cl07 Cd01 Cd02 128.57(2) . . ?
Cl07 Cd01 Cl04 95.44(3) . . ?
Cl07 Cd01 Cl06 83.53(3) . . ?
Cl07 Cd01 Cl08 83.84(3) . 1_455 ?
Cl08 Cd01 Cd02 50.333(19) 1_455 1_455 ?
Cl08 Cd01 Cd02 130.09(2) 1_455 . ?
Cl08 Cd01 Cl04 96.58(3) 1_455 . ?
Cd01 Cd02 Cd01 179.251(11) 1_655 . ?
Cl03 Cd02 Cd01 49.789(17) . . ?
Cl03 Cd02 Cd01 129.464(19) . 1_655 ?
Cl03 Cd02 Cl06 96.99(2) . 1_655 ?
Cl04 Cd02 Cd01 50.875(19) . . ?
Cl04 Cd02 Cd01 129.45(2) . 1_655 ?
Cl04 Cd02 Cl03 83.56(2) . . ?
Cl04 Cd02 Cl06 179.30(3) . 1_655 ?
Cl04 Cd02 Cl07 96.49(2) . 1_655 ?
Cl05 Cd02 Cd01 130.59(2) . 1_655 ?
Cl05 Cd02 Cd01 49.836(19) . . ?
Cl05 Cd02 Cl03 83.10(2) . . ?
Cl05 Cd02 Cl04 83.45(2) . . ?
Cl05 Cd02 Cl06 96.18(3) . 1_655 ?
Cl05 Cd02 Cl07 97.46(3) . 1_655 ?
Cl05 Cd02 Cl08 178.71(3) . . ?
Cl06 Cd02 Cd01 129.24(2) 1_655 . ?
Cl06 Cd02 Cd01 50.450(19) 1_655 1_655 ?
Cl07 Cd02 Cd01 130.625(19) 1_655 . ?
Cl07 Cd02 Cd01 50.121(18) 1_655 1_655 ?
Cl07 Cd02 Cl03 179.44(3) 1_655 . ?
Cl07 Cd02 Cl06 82.96(2) 1_655 1_655 ?
Cl08 Cd02 Cd01 128.91(2) . . ?
Cl08 Cd02 Cd01 50.668(19) . 1_655 ?
Cl08 Cd02 Cl03 95.78(3) . . ?
Cl08 Cd02 Cl04 95.81(3) . . ?
Cl08 Cd02 Cl06 84.57(2) . 1_655 ?
Cl08 Cd02 Cl07 83.66(3) . 1_655 ?
Cd01 Cl03 Cd02 79.568(18) . . ?
Cd02 Cl04 Cd01 78.820(19) . . ?
Cd01 Cl05 Cd02 79.838(19) . . ?
Cd01 Cl06 Cd02 78.890(19) . 1_455 ?
Cd01 Cl07 Cd02 79.191(19) . 1_455 ?
Cd02 Cl08 Cd01 78.999(19) . 1_655 ?
C00F N00A C00D 110.6(3) . . ?
C00G N00A C00D 108.4(3) . . ?
C00G N00A C00F 112.0(3) . . ?
C00G N00A C00I 111.9(3) . . ?
C00I N00A C00D 111.1(3) . . ?
C00I N00A C00F 102.7(2) . . ?
C00K N00B C00N 101.7(3) . . ?
C1 N00B C00K 111.2(4) . . ?
C1 N00B C00N 111.6(3) . . ?
C1 N00B C2 110.3(4) . . ?
C2 N00B C00K 112.5(4) . . ?
C2 N00B C00N 109.2(4) . . ?
N00A C00D H00A 109.5 . . ?
N00A C00D H00B 109.5 . . ?
N00A C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
H00D C00E H00E 108.7 . . ?
C00F C00E H00D 110.5 . . ?
C00F C00E H00E 110.5 . . ?
C00F C00E C00J 106.2(3) . . ?
C00J C00E H00D 110.5 . . ?
C00J C00E H00E 110.5 . . ?
N00A C00F C00E 105.7(3) . . ?
N00A C00F H00F 110.6 . . ?
N00A C00F H00G 110.6 . . ?
C00E C00F H00F 110.6 . . ?
C00E C00F H00G 110.6 . . ?
H00F C00F H00G 108.7 . . ?
N00A C00G H00H 109.5 . . ?
N00A C00G H00I 109.5 . . ?
N00A C00G H00J 109.5 . . ?
H00H C00G H00I 109.5 . . ?
H00H C00G H00J 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00N C00H H00O 108.5 . . ?
C00K C00H H00N 110.2 . . ?
C00K C00H H00O 110.2 . . ?
C00K C00H C00L 107.7(4) . . ?
C00L C00H H00N 110.2 . . ?
C00L C00H H00O 110.2 . . ?
N00A C00I H00K 110.8 . . ?
N00A C00I H00L 110.8 . . ?
N00A C00I C00J 104.7(3) . . ?
H00K C00I H00L 108.9 . . ?
C00J C00I H00K 110.8 . . ?
C00J C00I H00L 110.8 . . ?
F009 C00J C00E 110.0(3) . . ?
F009 C00J C00I 110.0(3) . . ?
F009 C00J H00M 110.5 . . ?
C00E C00J H00M 110.5 . . ?
C00I C00J C00E 105.4(3) . . ?
C00I C00J H00M 110.5 . . ?
N00B C00K H00P 110.6 . . ?
N00B C00K H00Q 110.6 . . ?
C00H C00K N00B 105.6(4) . . ?
C00H C00K H00P 110.6 . . ?
C00H C00K H00Q 110.6 . . ?
H00P C00K H00Q 108.8 . . ?
F00C C00L C00H 106.7(5) . . ?
F00C C00L H00R 110.8 . . ?
F00C C00L C00N 112.6(4) . . ?
C00H C00L H00R 110.8 . . ?
C00N C00L C00H 105.1(4) . . ?
C00N C00L H00R 110.8 . . ?
N00B C1 H1A 109.5 . . ?
N00B C1 H1B 109.5 . . ?
N00B C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N00B C00N H00S 110.6 . . ?
N00B C00N H00T 110.6 . . ?
C00L C00N N00B 105.7(3) . . ?
C00L C00N H00S 110.6 . . ?
C00L C00N H00T 110.6 . . ?
H00S C00N H00T 108.7 . . ?
N00B C2 H2A 109.5 . . ?
N00B C2 H2B 109.5 . . ?
N00B C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
N00A C00I C00J F009 92.1(3) . . . . ?
N00A C00I C00J C00E -26.5(4) . . . . ?
F00C C00L C00N N00B 88.4(5) . . . . ?
C00D N00A C00F C00E 82.2(4) . . . . ?
C00D N00A C00I C00J -79.5(3) . . . . ?
C00F N00A C00I C00J 38.8(4) . . . . ?
C00F C00E C00J F009 -114.6(4) . . . . ?
C00F C00E C00J C00I 3.9(4) . . . . ?
C00G N00A C00F C00E -156.8(3) . . . . ?
C00G N00A C00I C00J 159.1(3) . . . . ?
C00H C00L C00N N00B -27.3(5) . . . . ?
C00I N00A C00F C00E -36.5(4) . . . . ?
C00J C00E C00F N00A 20.2(4) . . . . ?
C00K N00B C00N C00L 37.7(5) . . . . ?
C00K C00H C00L F00C -113.7(5) . . . . ?
C00K C00H C00L C00N 6.0(6) . . . . ?
C00L C00H C00K N00B 17.6(6) . . . . ?
C1 N00B C00K C00H 85.5(5) . . . . ?
C1 N00B C00N C00L -81.0(4) . . . . ?
C00N N00B C00K C00H -33.5(5) . . . . ?
C2 N00B C00K C00H -150.2(5) . . . . ?
C2 N00B C00N C00L 156.8(4) . . . . ?

_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 1.457
_oxdiff_exptl_absorpt_empirical_full_min 0.800
