# Electronic Supplementary Material (ESI) for ChemComm.
# 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_51MOF
_database_code_depnum_ccdc_archive 'CCDC 2194927'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern '
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42.588 H30 Cd3 F1.177 N12'
_chemical_formula_sum            'C42.59 H30 Cd3 F1.18 N12'
_chemical_formula_weight         1069.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNHFCdOCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.0043(13)
_cell_length_b                   23.0932(17)
_cell_length_c                   16.3664(17)
_cell_angle_alpha                90
_cell_angle_beta                 112.481(11)
_cell_angle_gamma                90
_cell_volume                     5589.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      64.4050
_cell_measurement_theta_min      3.2620
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    9.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 2 0.0509
-2 -1 0 0.0174
-1 -1 -2 0.0305
1 -1 0 0.0214
0 12 6 0.0673
1 -12 -6 0.0263
9 -4 -8 0.0221
1 -4 -5 0.0085
5 5 -1 0.0220
-4 5 0 0.0542

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 1.0000 2.0000 -0.0862 -0.1042 0.2339
-2.0000 -1.0000 0.0000 -0.0376 -0.0383 -0.2121
-1.0000 -1.0000 -2.0000 0.0862 0.1042 -0.2339
1.0000 -1.0000 -0.0000 0.0880 -0.0458 0.0742
0.1780 12.0690 5.7550 -0.7850 0.1047 0.6106
1.1630 -12.3980 -5.8630 0.8607 -0.1144 -0.4960
9.1350 -3.7850 -7.5240 0.8653 0.3587 0.3502
1.0000 -4.0000 -5.0000 0.4312 0.1868 -0.2826
5.0000 5.0000 -1.0000 0.0197 0.2763 0.5247
-4.0000 5.0000 -0.0000 -0.3981 0.2264 -0.2754

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14503
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_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   6.00   0.50    0.50    --   -0.16 -98.00 -96.00   50
  2  ω    -28.00  -3.00   0.50    0.50    --   -0.16  98.00  10.00   50
  3  ω    101.00 126.00   0.50   10.00    --   88.66  98.00  10.00   50
  4  ω     48.00 105.00   0.50   10.00    --   88.66 -98.00 -96.00  114
  5  ω    -98.00 -18.00   0.50   10.00    --  -88.97  98.00  10.00  160
  6  ω   -148.00-123.00   0.50   10.00    --  -88.97 -98.00 -96.00   50
  7  ω    -14.00  25.00   0.50    0.50    --   -0.16 -99.00   0.00   78
  8  ω    -13.00  13.00   0.50    0.50    --   -0.16 -99.00-180.00   52
  9  ω    -16.00  19.00   0.50    0.50    --   -0.16 -99.00-150.00   70
 10  ω    -17.00  29.00   0.50    0.50    --   -0.16 -99.00  90.00   92
 11  ω     17.00  44.00   0.50   10.00    --   88.66 -37.00 -60.00   54
 12  ω     16.00  43.00   0.50   10.00    --   88.66 -37.00 -30.00   54
 13  ω     78.00 106.00   0.50   10.00    --   88.66  37.00 -90.00   56
 14  ω     21.00  65.00   0.50   10.00    --   88.66 -57.00  60.00   88
 15  ω     25.00  58.00   0.50   10.00    --   88.66 -57.00 120.00   66
 16  ω     16.00  41.00   0.50   10.00    --   88.66 -37.00  90.00   50
 17  ω    131.00 160.00   0.50   10.00    --   88.66  37.00 -90.00   58
 18  ω     16.00  41.00   0.50   10.00    --   88.66 -37.00 -90.00   50
 19  ω     17.00  44.00   0.50   10.00    --   88.66 -37.00  60.00   54
 20  ω    -64.00 -30.00   0.50   10.00    --  -88.97  57.00   0.00   68
 21  ω    -61.00 -16.00   0.50   10.00    --  -88.97  57.00 -30.00   90
 22  ω   -157.00 -83.00   0.50   10.00    --  -88.97 -37.00 -90.00  148
 23  ω   -149.00 -76.00   0.50   10.00    --  -88.97 -37.00-120.00  146
;
_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      0.0418657000
_diffrn_orient_matrix_UB_12      -0.0461215000
_diffrn_orient_matrix_UB_13      -0.0409700000
_diffrn_orient_matrix_UB_21      -0.0025008000
_diffrn_orient_matrix_UB_22      0.0432721000
_diffrn_orient_matrix_UB_23      -0.0724826000
_diffrn_orient_matrix_UB_31      0.0954078000
_diffrn_orient_matrix_UB_32      0.0212451000
_diffrn_orient_matrix_UB_33      0.0585995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2832
_reflns_number_total             5047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.116
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1087
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3121
_refine_ls_wR_factor_ref         0.3411
_refine_special_details          
;
The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. (Acta Cryst. A68 (2012) 448-451)
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 1830.6 Ang³ [32.8%]
Total electron count / cell = 398.2
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C23
 1.54 with sigma of 0.02
 C11-H11
 0.95 with sigma of 0.01
 C8-H8
 0.95 with sigma of 0.01
 C12-H12
 0.95 with sigma of 0.01
 H11-C10 \\sim H11-C12
 with sigma of 0.001
 H12-C13 \\sim H12-C11
 with sigma of 0.001
 N4-H8 \\sim N3-H8
 with sigma of 0.01
3. Restrained planarity
 C10, C11, H11, H10, C12, H12, H8
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C17 \\sim C16 \\sim C15 \\sim C6 \\sim C5 \\sim C4 \\sim C7 \\sim C3 \\sim C2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H8)=Sof(H11)=Sof(H12)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
7.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.10523(6) 0.36127(4) 0.37576(7) 0.1179(5) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.24694(5) 0.500000 0.1053(5) Uani 1 2 d S T P . .
F1 F 0.4478(18) 0.3937(13) 0.1901(17) 0.133(7) Uani 0.294(14) 1 d . . P A 2
F2 F 0.2878(18) 0.4433(12) 0.1411(17) 0.129(7) Uani 0.294(14) 1 d . . P A 2
N1 N 0.0196(6) 0.3461(5) 0.2378(8) 0.120(3) Uani 1 1 d . . . . .
N2 N -0.0154(6) 0.3074(4) 0.1033(8) 0.108(2) Uani 1 1 d . . . . .
N3 N 0.2391(6) 0.3350(4) 0.3831(6) 0.103(2) Uani 1 1 d D . . . .
N4 N 0.3775(6) 0.2966(4) 0.4260(6) 0.098(2) Uani 1 1 d D . . . .
N5 N 0.0397(8) 0.3225(5) 0.4574(10) 0.128(3) Uani 1 1 d . . . . .
N6 N 0.1173(6) 0.4510(4) 0.4177(7) 0.0995(19) Uani 1 1 d . . . . .
C1 C 0.0424(8) 0.3129(5) 0.1863(9) 0.115(3) Uani 1 1 d . . . . .
H1 H 0.098720 0.293037 0.207154 0.138 Uiso 1 1 calc R U . . .
C2 C -0.0844(11) 0.3432(9) 0.0975(14) 0.169(4) Uani 1 1 d . U . . .
C3 C -0.1611(12) 0.3611(9) 0.0286(15) 0.185(5) Uani 1 1 d . U . . .
H3 H -0.174022 0.347958 -0.029987 0.222 Uiso 1 1 calc R U . . .
C4 C -0.2180(13) 0.3981(11) 0.0466(15) 0.203(5) Uani 1 1 d . U . . .
H4 H -0.271305 0.411290 0.000056 0.244 Uiso 1 1 calc R U . . .
C5 C -0.1983(13) 0.4169(11) 0.1338(16) 0.206(5) Uani 1 1 d . U . . .
H5 H -0.242308 0.440510 0.143386 0.247 Uiso 1 1 calc R U . . .
C6 C -0.1232(11) 0.4048(10) 0.2048(15) 0.190(5) Uani 1 1 d . U . . .
H6 H -0.111709 0.418719 0.262754 0.228 Uiso 1 1 calc R U . . .
C7 C -0.0611(11) 0.3676(9) 0.1822(14) 0.173(5) Uani 1 1 d . U . . .
C8 C 0.3005(7) 0.3016(5) 0.4359(8) 0.103(3) Uani 1 1 d D . . . .
H8 H 0.292(2) 0.282(2) 0.483(3) 0.124 Uiso 0.706(14) 1 d D U P A 1
C9 C 0.3676(7) 0.3318(5) 0.3535(8) 0.099(2) Uani 1 1 d . . . . .
C10 C 0.4238(8) 0.3440(5) 0.3091(8) 0.109(3) Uani 1 1 d D . . . .
H10 H 0.482503 0.327564 0.326496 0.131 Uiso 1 1 calc R U . . .
C11 C 0.3902(8) 0.3807(5) 0.2394(8) 0.120(3) Uani 1 1 d D . . . .
H11 H 0.4250(11) 0.3914(8) 0.2059(12) 0.144 Uiso 0.706(14) 1 d D U P A 1
C12 C 0.3028(8) 0.4050(6) 0.2119(8) 0.121(3) Uani 1 1 d D . . . .
H12 H 0.2873(10) 0.4301(9) 0.1624(12) 0.145 Uiso 0.706(14) 1 d D U P A 1
C13 C 0.2458(8) 0.3926(6) 0.2507(8) 0.123(3) Uani 1 1 d D . . . .
H13 H 0.186332 0.408082 0.229686 0.147 Uiso 1 1 calc R U . . .
C14 C 0.2777(8) 0.3552(5) 0.3248(8) 0.104(2) Uani 1 1 d . . . . .
C15 C 0.0271(19) 0.2654(7) 0.471(3) 0.234(8) Uani 1 1 d . U . . .
C16 C 0.0549(17) 0.2128(8) 0.443(2) 0.245(8) Uani 1 1 d . U . . .
H16 H 0.085045 0.210686 0.403130 0.294 Uiso 1 1 calc R U . . .
C17 C 0.0305(18) 0.1619(8) 0.485(3) 0.250(9) Uani 1 1 d . U . . .
H17 H 0.062980 0.126973 0.488021 0.301 Uiso 1 1 calc R U . . .
C18 C 0.000000 0.3509(7) 0.500000 0.110(4) Uani 1 2 d S T P . .
H18 H -0.000002 0.392067 0.500000 0.132 Uiso 1 2 calc R U P . .
C19 C 0.1615(7) 0.4700(5) 0.5058(8) 0.101(3) Uani 1 1 d . . . . .
C20 C 0.2053(10) 0.4380(7) 0.5820(11) 0.143(5) Uani 1 1 d . . . . .
H20 H 0.207071 0.396893 0.582882 0.172 Uiso 1 1 calc R U . . .
C21 C 0.2464(10) 0.4720(7) 0.6569(11) 0.150(5) Uani 1 1 d . . . . .
H21 H 0.276529 0.452747 0.711666 0.180 Uiso 1 1 calc R U . . .
C22 C 0.0932(10) 0.500000 0.3705(12) 0.105(4) Uani 1 2 d S T P . .
H22 H 0.061404 0.499999 0.308155 0.126 Uiso 1 2 calc R U P . .
C23 C 0.288(3) 0.2792(18) 0.518(2) 0.113(11) Uani 0.294(14) 1 d D . P A 2
H23A H 0.339831 0.254476 0.551897 0.170 Uiso 0.294(14) 1 calc R U P A 2
H23B H 0.285309 0.312004 0.554859 0.170 Uiso 0.294(14) 1 calc R U P A 2
H23C H 0.232366 0.256708 0.500638 0.170 Uiso 0.294(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.176(12) . ?
Cd1 N3 2.185(9) . ?
Cd1 N5 2.182(13) . ?
Cd1 N6 2.167(9) . ?
Cd2 N2 2.193(11) 8 ?
Cd2 N2 2.193(11) 7 ?
Cd2 N4 2.193(9) 2_656 ?
Cd2 N4 2.193(8) . ?
F1 C11 1.47(3) . ?
F2 C12 1.40(3) . ?
N1 C1 1.292(16) . ?
N1 C7 1.358(18) . ?
N2 C1 1.325(16) . ?
N2 C2 1.353(17) . ?
N3 C8 1.289(14) . ?
N3 C14 1.399(16) . ?
N4 C8 1.307(13) . ?
N4 C9 1.398(15) . ?
N5 C15 1.36(2) . ?
N5 C18 1.289(14) . ?
N6 C19 1.412(15) . ?
N6 C22 1.342(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 C7 1.41(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.36(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.46(2) . ?
C8 H8 0.950(10) . ?
C8 C23 1.521(19) . ?
C9 C10 1.384(16) . ?
C9 C14 1.437(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(18) . ?
C11 H11 0.951(10) . ?
C11 C12 1.411(18) . ?
C12 H12 0.949(10) . ?
C12 C13 1.327(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(17) . ?
C15 C15 1.52(5) 2_556 ?
C15 C16 1.42(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.48(3) . ?
C17 C17 1.26(4) 2_556 ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C19 1.39(2) 6_565 ?
C19 C20 1.386(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 C21 1.29(3) 6_565 ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N3 103.1(4) . . ?
N1 Cd1 N5 108.1(5) . . ?
N5 Cd1 N3 122.9(4) . . ?
N6 Cd1 N1 115.3(4) . . ?
N6 Cd1 N3 106.3(3) . . ?
N6 Cd1 N5 101.8(4) . . ?
N2 Cd2 N2 110.2(6) 7 8 ?
N4 Cd2 N2 112.6(3) 2_656 7 ?
N4 Cd2 N2 102.3(3) . 7 ?
N4 Cd2 N2 102.3(3) 2_656 8 ?
N4 Cd2 N2 112.6(3) . 8 ?
N4 Cd2 N4 117.0(5) . 2_656 ?
C1 N1 Cd1 123.4(8) . . ?
C1 N1 C7 102.4(13) . . ?
C7 N1 Cd1 134.2(10) . . ?
C1 N2 Cd2 127.2(8) . 7 ?
C1 N2 C2 104.2(12) . . ?
C2 N2 Cd2 128.7(10) . 7 ?
C8 N3 Cd1 133.1(9) . . ?
C8 N3 C14 103.6(9) . . ?
C14 N3 Cd1 123.3(7) . . ?
C8 N4 Cd2 131.6(8) . . ?
C8 N4 C9 104.3(9) . . ?
C9 N4 Cd2 124.1(7) . . ?
C15 N5 Cd1 129.0(13) . . ?
C18 N5 Cd1 125.0(9) . . ?
C18 N5 C15 105.9(15) . . ?
C19 N6 Cd1 124.8(8) . . ?
C22 N6 Cd1 130.8(9) . . ?
C22 N6 C19 104.3(10) . . ?
N1 C1 N2 117.7(11) . . ?
N1 C1 H1 121.2 . . ?
N2 C1 H1 121.2 . . ?
N2 C2 C3 133.6(18) . . ?
N2 C2 C7 105.9(13) . . ?
C3 C2 C7 120.3(15) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118(2) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(17) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 116.8 . . ?
C6 C5 C4 126.4(18) . . ?
C6 C5 H5 116.8 . . ?
C5 C6 H6 124.1 . . ?
C5 C6 C7 111.8(19) . . ?
C7 C6 H6 124.1 . . ?
N1 C7 C2 109.8(13) . . ?
N1 C7 C6 127.5(17) . . ?
C2 C7 C6 122.3(14) . . ?
N3 C8 N4 118.9(11) . . ?
N3 C8 H8 121.4(13) . . ?
N3 C8 C23 118.4(16) . . ?
N4 C8 H8 119.7(13) . . ?
N4 C8 C23 121.6(17) . . ?
N4 C9 C14 105.7(10) . . ?
C10 C9 N4 132.7(10) . . ?
C10 C9 C14 121.5(11) . . ?
C9 C10 H10 122.0 . . ?
C11 C10 C9 116.1(12) . . ?
C11 C10 H10 122.0 . . ?
C10 C11 F1 117.3(16) . . ?
C10 C11 H11 121.0(14) . . ?
C10 C11 C12 122.8(13) . . ?
C12 C11 F1 119.8(16) . . ?
C12 C11 H11 116.1(14) . . ?
F2 C12 C11 110.5(16) . . ?
C11 C12 H12 114.8(14) . . ?
C13 C12 F2 126.8(16) . . ?
C13 C12 C11 122.7(13) . . ?
C13 C12 H12 122.5(14) . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.0(12) . . ?
C14 C13 H13 121.5 . . ?
N3 C14 C9 107.4(10) . . ?
N3 C14 C13 132.7(11) . . ?
C13 C14 C9 119.8(12) . . ?
N5 C15 C15 104.8(11) . 2_556 ?
N5 C15 C16 134(2) . . ?
C16 C15 C15 121.6(14) . 2_556 ?
C15 C16 H16 124.4 . . ?
C15 C16 C17 111(2) . . ?
C17 C16 H16 124.4 . . ?
C16 C17 H17 117.8 . . ?
C17 C17 C16 124.4(15) 2_556 . ?
C17 C17 H17 117.8 2_556 . ?
N5 C18 N5 118.6(16) 2_556 . ?
N5 C18 H18 120.7 . . ?
N5 C18 H18 120.7 2_556 . ?
C19 C19 N6 108.1(6) 6_565 . ?
C20 C19 N6 129.5(12) . . ?
C20 C19 C19 122.2(9) . 6_565 ?
C19 C20 H20 123.3 . . ?
C19 C20 C21 113.5(15) . . ?
C21 C20 H20 123.3 . . ?
C20 C21 H21 117.8 . . ?
C21 C21 C20 124.3(10) 6_565 . ?
C21 C21 H21 117.8 6_565 . ?
N6 C22 N6 115.1(16) . 6_565 ?
N6 C22 H22 122.4 . . ?
N6 C22 H22 122.4 6_565 . ?
C8 C23 H23A 109.5 . . ?
C8 C23 H23B 109.5 . . ?
C8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cd1 N1 C1 N2 -179.6(9) . . . . ?
Cd1 N1 C7 C2 178.3(14) . . . . ?
Cd1 N1 C7 C6 -9(4) . . . . ?
Cd1 N3 C8 N4 -176.4(8) . . . . ?
Cd1 N3 C8 C23 -9(3) . . . . ?
Cd1 N3 C14 C9 176.2(7) . . . . ?
Cd1 N3 C14 C13 -2.1(19) . . . . ?
Cd1 N5 C15 C15 -177(2) . . . 2_556 ?
Cd1 N5 C15 C16 4(5) . . . . ?
Cd1 N5 C18 N5 176.9(12) . . . 2_556 ?
Cd1 N6 C19 C19 175.4(5) . . . 6_565 ?
Cd1 N6 C19 C20 0(2) . . . . ?
Cd1 N6 C22 N6 -174.8(5) . . . 6_565 ?
Cd2 N2 C1 N1 -178.1(9) 7 . . . ?
Cd2 N2 C2 C3 -6(4) 7 . . . ?
Cd2 N2 C2 C7 179.8(14) 7 . . . ?
Cd2 N4 C8 N3 178.8(8) . . . . ?
Cd2 N4 C8 C23 11(3) . . . . ?
Cd2 N4 C9 C10 1.9(17) . . . . ?
Cd2 N4 C9 C14 179.3(7) . . . . ?
F1 C11 C12 F2 -5(2) . . . . ?
F1 C11 C12 C13 176.5(17) . . . . ?
F2 C12 C13 C14 -176.1(17) . . . . ?
N2 C2 C3 C4 180(3) . . . . ?
N2 C2 C7 N1 -1(3) . . . . ?
N2 C2 C7 C6 -174(2) . . . . ?
N4 C9 C10 C11 179.3(11) . . . . ?
N4 C9 C14 N3 2.4(12) . . . . ?
N4 C9 C14 C13 -179.1(11) . . . . ?
N5 C15 C16 C17 174(4) . . . . ?
N6 C19 C20 C21 175.9(13) . . . . ?
C1 N1 C7 C2 2(2) . . . . ?
C1 N1 C7 C6 175(2) . . . . ?
C1 N2 C2 C3 173(3) . . . . ?
C1 N2 C2 C7 -1(2) . . . . ?
C2 N2 C1 N1 2.4(19) . . . . ?
C2 C3 C4 C5 0(4) . . . . ?
C3 C2 C7 N1 -176(2) . . . . ?
C3 C2 C7 C6 11(4) . . . . ?
C3 C4 C5 C6 4(5) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C6 C7 N1 -179(2) . . . . ?
C5 C6 C7 C2 -6(4) . . . . ?
C7 N1 C1 N2 -2.9(19) . . . . ?
C7 C2 C3 C4 -7(4) . . . . ?
C8 N3 C14 C9 -2.7(13) . . . . ?
C8 N3 C14 C13 179.0(14) . . . . ?
C8 N4 C9 C10 -178.4(12) . . . . ?
C8 N4 C9 C14 -1.0(11) . . . . ?
C9 N4 C8 N3 -0.9(13) . . . . ?
C9 N4 C8 C23 -168(2) . . . . ?
C9 C10 C11 F1 -179.1(16) . . . . ?
C9 C10 C11 C12 -0.8(14) . . . . ?
C10 C9 C14 N3 -179.9(10) . . . . ?
C10 C9 C14 C13 -1.4(18) . . . . ?
C10 C11 C12 F2 177.2(15) . . . . ?
C10 C11 C12 C13 -1.8(15) . . . . ?
C11 C12 C13 C14 2.7(18) . . . . ?
C12 C13 C14 N3 177.0(12) . . . . ?
C12 C13 C14 C9 -1.2(19) . . . . ?
C14 N3 C8 N4 2.3(14) . . . . ?
C14 N3 C8 C23 170(2) . . . . ?
C14 C9 C10 C11 2.3(16) . . . . ?
C15 N5 C18 N5 0.1(17) . . . 2_556 ?
C15 C15 C16 C17 -5(6) 2_556 . . . ?
C15 C16 C17 C17 22(6) . . . 2_556 ?
C18 N5 C15 C15 0(4) . . . 2_556 ?
C18 N5 C15 C16 -179(4) . . . . ?
C19 N6 C22 N6 0.6(18) . . . 6_565 ?
C19 C19 C20 C21 1.4(19) 6_565 . . . ?
C19 C20 C21 C21 -1(2) . . . 6_565 ?
C22 N6 C19 C19 -0.3(10) . . . 6_565 ?
C22 N6 C19 C20 -175.4(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.042 -0.667 -0.544 1526.0 335.2 ?
2 0.000 0.500 0.000 152.3 31.5 ?
3 0.500 0.000 0.500 152.3 31.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-03-10
_olex2_date_sample_submission    2022-03-07
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop'
_olex2_submission_original_sample_id 5:1MOF
_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 2.471
_oxdiff_exptl_absorpt_empirical_full_min 0.351
####################################################################### 
# 
# 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_141MOF
_database_code_depnum_ccdc_archive 'CCDC 2194928'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern '
;Northwestern University
United States of America
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82.973 H48.918 Cd6 F1.946 N24'
_chemical_formula_sum            'C82.98 H48.94 Cd6 F1.96 N24'
_chemical_formula_weight         2093.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd CHNO'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.2010(13)
_cell_length_b                   23.0159(19)
_cell_length_c                   16.2213(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.343(10)
_cell_angle_gamma                90
_cell_volume                     5553.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5856
_cell_measurement_temperature    99.99(18)
_cell_measurement_theta_max      74.5190
_cell_measurement_theta_min      3.2460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2041
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1822
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20592
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.038
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  25.00   0.50    4.00    --  -47.19  47.00-152.00  152
  2  ω   -120.00 -34.00   0.50    4.00    --  -47.19 -47.00  58.00  172
  3  ω    -24.00  55.00   0.50    4.00    --   47.19 -47.00  58.00  158
  4  ω   -175.00 -91.00   0.50   24.00    -- -104.00 -47.00  58.00  168
  5  ω     97.00 178.00   0.50   24.00    --  110.25  47.00-152.00  162
  6  ω    -25.00  28.00   0.50    4.00    --  -47.19  19.00 -60.00  106
  7  ω    -25.00  28.00   0.50    4.00    --  -47.19  19.00   0.00  106
  8  ω     34.00 120.00   0.50    4.00    --   47.19  47.00-152.00  172
  9  ω    -69.00 -31.00   0.50   24.00    -- -104.00  61.00-120.00   76
 10  ω    -69.00 -31.00   0.50   24.00    -- -104.00  61.00 -30.00   76
 11  ω    -69.00 -31.00   0.50   24.00    -- -104.00  61.00   0.00   76
 12  ω   -112.00 -31.00   0.50   24.00    -- -104.00 125.00  60.00  162
 13  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00  60.00   70
 14  ω     38.00 106.00   0.50   24.00    --  110.25 -94.00-180.00  136
 15  ω     98.00 178.00   0.50   24.00    --  110.25  45.00 120.00  160
 16  ω     98.00 178.00   0.50   24.00    --  110.25  45.00 -90.00  160
 17  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00  90.00   70
 18  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00 120.00   70
 19  ω     38.00 108.00   0.50   24.00    --  110.25 -77.00-150.00  140
 20  ω     38.00 106.00   0.50   24.00    --  110.25 -94.00  30.00  136
 21  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00  30.00   70
 22  ω     38.00 108.00   0.50   24.00    --  110.25 -77.00 -60.00  140
 23  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00   0.00   70
 24  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00 150.00   70
 25  ω     38.00  73.00   0.50   24.00    --  110.25 -61.00 -30.00   70
 26  ω   -120.00 -24.00   0.50    4.00    --  -47.19 -77.00 -30.00  192
;
_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      -0.0927572500
_diffrn_orient_matrix_UB_12      0.0270591500
_diffrn_orient_matrix_UB_13      -0.0549155500
_diffrn_orient_matrix_UB_21      -0.0379213500
_diffrn_orient_matrix_UB_22      -0.0279945500
_diffrn_orient_matrix_UB_23      0.0637021500
_diffrn_orient_matrix_UB_31      0.0261635000
_diffrn_orient_matrix_UB_32      0.0545104000
_diffrn_orient_matrix_UB_33      0.0601765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2602
_reflns_number_total             5628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.1411
_refine_ls_restrained_S_all      1.309
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3979
_refine_ls_wR_factor_ref         0.4508
_refine_special_details          
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 1855.1 Ang³ [33.4%]
Total electron count / cell = 446.4


  The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. (Acta Cryst. A68 (2012) 448-451)
Distance restraints were imposed on the n6 benzimidazole as well as restraints on similar displacement amplitudes separated by less than 1.7 Ang.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10 \\sim C7-C1 \\sim C22-C21
 with sigma of 0.01
 C22-C22_$1 \\sim C23-C22 \\sim C24-C23 \\sim C24-C24_$1 \\sim C24_$1-C23_$1
\\sim C23_$1-C22_$1
 with sigma of 0.01
3. Restrained planarity
 N6, C21, C22, C23, C24
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F1)=Sof(F2)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
 Fixed Sof: C24(0.5) H24(0.5)
7.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.24746(7) 0.500000 0.1342(7) Uani 1 2 d S T P . .
Cd2 Cd 0.61860(9) 0.36088(6) 0.89145(8) 0.1606(7) Uani 1 1 d . . . . .
F1 F 0.858(3) 0.453(2) 0.723(4) 0.210(18) Uani 0.243(19) 1 d . . P . .
F2 F 0.785(4) 0.3952(19) 0.547(4) 0.22(2) Uani 0.243(19) 1 d . . P . .
N1 N 0.6135(8) 0.3345(6) 0.7569(8) 0.141(3) Uani 1 1 d . . . . .
N2 N 0.5742(7) 0.2965(5) 0.6220(7) 0.134(3) Uani 1 1 d . . . . .
N3 N 0.2652(9) 0.1534(6) 0.4820(8) 0.150(4) Uani 1 1 d . . . . .
N4 N 0.3974(8) 0.1923(6) 0.5131(8) 0.151(4) Uani 1 1 d . . . . .
N5 N 0.5776(6) 0.4514(4) 0.8825(7) 0.113(2) Uani 1 1 d . . . . .
N6 N 0.5380(10) 0.3225(6) 0.9533(10) 0.161(4) Uani 1 1 d . . . . .
C1 C 0.5611(8) 0.2980(7) 0.6952(9) 0.141(4) Uani 1 1 d D . . . .
C2 C 0.6752(10) 0.3563(6) 0.7267(10) 0.137(4) Uani 1 1 d . . . . .
C3 C 0.7456(9) 0.3945(7) 0.7594(9) 0.140(4) Uani 1 1 d . . . . .
H3 H 0.764193 0.410821 0.817785 0.168 Uiso 1 1 calc R U . . .
C4 C 0.7880(10) 0.4080(7) 0.7029(12) 0.153(4) Uani 1 1 d . . . . .
C5 C 0.7621(11) 0.3855(7) 0.6132(11) 0.147(4) Uani 1 1 d . . . . .
C6 C 0.6948(10) 0.3466(7) 0.5842(10) 0.139(4) Uani 1 1 d . . . . .
H6 H 0.678746 0.329386 0.526698 0.167 Uiso 1 1 calc R U . . .
C7 C 0.6481(8) 0.3310(6) 0.6368(9) 0.130(3) Uani 1 1 d D . . . .
C8 C 0.492(4) 0.276(4) 0.710(3) 0.17(3) Uani 0.243(19) 1 d . . P . .
H8A H 0.500000 0.283746 0.771945 0.262 Uiso 0.243(19) 1 calc R U P . .
H8B H 0.435969 0.294074 0.668691 0.262 Uiso 0.243(19) 1 calc R U P . .
H8C H 0.488904 0.233939 0.699470 0.262 Uiso 0.243(19) 1 calc R U P . .
C10 C 0.3109(10) 0.1886(7) 0.4572(9) 0.148(5) Uani 1 1 d D . . . .
H10 H 0.285800 0.210574 0.403326 0.177 Uiso 1 1 calc R U . . .
C11 C 0.3156(15) 0.1315(9) 0.5616(12) 0.194(8) Uani 1 1 d D . . . .
C12 C 0.293(2) 0.0957(17) 0.6086(18) 0.30(2) Uani 1 1 d . . . . .
H12 H 0.231285 0.085935 0.593005 0.363 Uiso 1 1 calc R U . . .
C13 C 0.364(2) 0.0700(15) 0.6884(16) 0.258(14) Uani 1 1 d . . . . .
H13 H 0.355247 0.038192 0.721101 0.309 Uiso 1 1 calc R U . . .
C14 C 0.454(2) 0.0997(16) 0.7121(19) 0.280(17) Uani 1 1 d . . . . .
H14 H 0.502182 0.089259 0.766542 0.336 Uiso 1 1 calc R U . . .
C15 C 0.468(2) 0.1400(11) 0.6597(15) 0.237(13) Uani 1 1 d . . . . .
H15 H 0.525735 0.157794 0.677411 0.285 Uiso 1 1 calc R U . . .
C16 C 0.4030(16) 0.1548(11) 0.5842(14) 0.205(9) Uani 1 1 d . . . . .
C17 C 0.6239(11) 0.500000 0.9100(13) 0.125(4) Uani 1 2 d S T P . .
H17 H 0.686270 0.500000 0.947158 0.150 Uiso 1 2 calc R U P . .
C18 C 0.4884(8) 0.4695(5) 0.8383(8) 0.119(3) Uani 1 1 d . . . . .
C19 C 0.4080(14) 0.4409(11) 0.7932(13) 0.191(7) Uani 1 1 d . . . . .
H19 H 0.406851 0.399654 0.789897 0.229 Uiso 1 1 calc R U . . .
C20 C 0.3271(10) 0.4730(10) 0.7518(12) 0.196(10) Uani 1 1 d . . . . .
H20 H 0.271854 0.452831 0.723589 0.235 Uiso 1 1 calc R U . . .
C21 C 0.500000 0.3511(8) 1.000000 0.142(6) Uani 1 2 d DS T P . .
H21 H 0.500000 0.392423 0.999999 0.171 Uiso 1 2 calc R U P . .
C22 C 0.5261(15) 0.2644(8) 0.9735(13) 0.387(19) Uani 1 1 d D U . . .
C23 C 0.555(2) 0.2149(7) 0.940(2) 0.397(19) Uani 1 1 d D U . . .
H23 H 0.585834 0.214743 0.900221 0.477 Uiso 1 1 calc R U . . .
C24 C 0.530(3) 0.1657(14) 0.977(3) 0.393(19) Uani 0.5 1 d D U P . .
H24 H 0.554579 0.129319 0.971572 0.471 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.180(11) . ?
Cd1 N2 2.180(11) 2_656 ?
Cd1 N4 2.168(12) 2_656 ?
Cd1 N4 2.168(12) . ?
Cd2 N1 2.235(12) . ?
Cd2 N3 2.268(13) 8 ?
Cd2 N5 2.174(10) . ?
Cd2 N6 2.128(14) . ?
F1 C4 1.47(4) . ?
F2 C5 1.28(4) . ?
N1 C1 1.323(18) . ?
N1 C2 1.372(18) . ?
N2 C1 1.287(15) . ?
N2 C7 1.376(16) . ?
N3 C10 1.266(15) . ?
N3 C11 1.32(2) . ?
N4 C10 1.337(18) . ?
N4 C16 1.41(2) . ?
N5 C17 1.322(13) . ?
N5 C18 1.398(15) . ?
N6 C21 1.327(15) . ?
N6 C22 1.41(2) . ?
C1 C8 1.33(5) . ?
C2 C3 1.37(2) . ?
C2 C7 1.47(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 C5 1.44(2) . ?
C5 C6 1.34(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C11 C12 1.27(2) . ?
C11 C16 1.42(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.48(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.51(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.34(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.31(3) . ?
C17 H17 0.9500 . ?
C18 C18 1.40(3) 6_565 ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.42(3) . ?
C20 C20 1.24(4) 6_565 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C22 1.42(2) 2_657 ?
C22 C23 1.426(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.43(2) . ?
C24 C24 1.42(2) 2_657 ?
C24 H24 0.9500 . ?

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
N2 Cd1 N2 117.7(6) . 2_656 ?
N4 Cd1 N2 102.9(4) . 2_656 ?
N4 Cd1 N2 102.9(4) 2_656 . ?
N4 Cd1 N2 112.5(4) . . ?
N4 Cd1 N2 112.5(4) 2_656 2_656 ?
N4 Cd1 N4 108.2(7) . 2_656 ?
N1 Cd2 N3 102.5(4) . 8 ?
N5 Cd2 N1 107.6(4) . . ?
N5 Cd2 N3 113.3(4) . 8 ?
N6 Cd2 N1 123.7(5) . . ?
N6 Cd2 N3 108.4(6) . 8 ?
N6 Cd2 N5 101.6(4) . . ?
C1 N1 Cd2 132.4(9) . . ?
C1 N1 C2 107.6(11) . . ?
C2 N1 Cd2 119.9(10) . . ?
C1 N2 Cd1 128.3(9) . . ?
C1 N2 C7 105.8(11) . . ?
C7 N2 Cd1 125.9(9) . . ?
C10 N3 Cd2 118.8(10) . 8_454 ?
C10 N3 C11 110.0(14) . . ?
C11 N3 Cd2 131.2(11) . 8_454 ?
C10 N4 Cd1 127.5(10) . . ?
C10 N4 C16 103.1(13) . . ?
C16 N4 Cd1 129.3(11) . . ?
C17 N5 Cd2 132.1(8) . . ?
C17 N5 C18 104.6(11) . . ?
C18 N5 Cd2 123.2(8) . . ?
C21 N6 Cd2 124.9(11) . . ?
C21 N6 C22 101.6(12) . . ?
C22 N6 Cd2 132.1(10) . . ?
N2 C1 N1 115.1(11) . . ?
N2 C1 C8 128(2) . . ?
C8 C1 N1 116(3) . . ?
N1 C2 C7 103.6(12) . . ?
C3 C2 N1 135.2(15) . . ?
C3 C2 C7 121.1(14) . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.4(14) . . ?
C4 C3 H3 121.8 . . ?
C3 C4 F1 123(3) . . ?
C3 C4 C5 124.5(14) . . ?
C5 C4 F1 112(3) . . ?
F2 C5 C4 136(3) . . ?
F2 C5 C6 107(3) . . ?
C6 C5 C4 117.7(14) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.3(14) . . ?
C7 C6 H6 119.4 . . ?
N2 C7 C2 107.5(11) . . ?
N2 C7 C6 133.5(13) . . ?
C6 C7 C2 119.0(13) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C10 N4 114.4(13) . . ?
N3 C10 H10 122.8 . . ?
N4 C10 H10 122.8 . . ?
N3 C11 C16 105.9(14) . . ?
C12 C11 N3 128(2) . . ?
C12 C11 C16 126(2) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 118(3) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 123.7 . . ?
C12 C13 C14 113(2) . . ?
C14 C13 H13 123.7 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123(3) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 120.2 . . ?
N4 C16 C11 106.5(16) . . ?
C15 C16 N4 134(2) . . ?
C15 C16 C11 119.9(19) . . ?
N5 C17 N5 115.6(15) . 6_565 ?
N5 C17 H17 122.2 6_565 . ?
N5 C17 H17 122.2 . . ?
N5 C18 C18 107.4(7) . 6_565 ?
C19 C18 N5 134.0(16) . . ?
C19 C18 C18 118.5(13) . 6_565 ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.3 . . ?
C20 C20 C19 121.4(12) 6_565 . ?
C20 C20 H20 119.3 6_565 . ?
N6 C21 N6 120.3(18) . 2_657 ?
N6 C21 H21 119.8 2_657 . ?
N6 C21 H21 119.8 . . ?
N6 C22 C22 108.1(7) . 2_657 ?
N6 C22 C23 124.9(13) . . ?
C22 C22 C23 126.9(12) 2_657 . ?
C22 C23 H23 127.1 . . ?
C24 C23 C22 106(2) . . ?
C24 C23 H23 127.1 . . ?
C23 C24 H24 116.8 . . ?
C24 C24 C23 126.4(13) 2_657 . ?
C24 C24 H24 116.8 2_657 . ?

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
Cd1 N2 C1 N1 -176.2(9) . . . . ?
Cd1 N2 C1 C8 -10(6) . . . . ?
Cd1 N2 C7 C2 179.0(9) . . . . ?
Cd1 N2 C7 C6 2(2) . . . . ?
Cd1 N4 C10 N3 -178.7(11) . . . . ?
Cd1 N4 C16 C11 176.6(15) . . . . ?
Cd1 N4 C16 C15 -3(5) . . . . ?
Cd2 N1 C1 N2 175.7(10) . . . . ?
Cd2 N1 C1 C8 7(5) . . . . ?
Cd2 N1 C2 C3 -1(2) . . . . ?
Cd2 N1 C2 C7 -178.0(9) . . . . ?
Cd2 N3 C10 N4 -177.3(11) 8_454 . . . ?
Cd2 N3 C11 C12 0(4) 8_454 . . . ?
Cd2 N3 C11 C16 178.2(16) 8_454 . . . ?
Cd2 N5 C17 N5 171.3(5) . . . 6_565 ?
Cd2 N5 C18 C18 -174.2(5) . . . 6_565 ?
Cd2 N5 C18 C19 1(2) . . . . ?
Cd2 N6 C21 N6 -170.2(14) . . . 2_657 ?
Cd2 N6 C22 C22 171.9(18) . . . 2_657 ?
Cd2 N6 C22 C23 -13(2) . . . . ?
F1 C4 C5 F2 0(5) . . . . ?
F1 C4 C5 C6 -176(3) . . . . ?
F2 C5 C6 C7 -173(3) . . . . ?
N1 C2 C3 C4 -175.5(16) . . . . ?
N1 C2 C7 N2 -0.5(15) . . . . ?
N1 C2 C7 C6 176.9(13) . . . . ?
N3 C11 C12 C13 170(3) . . . . ?
N3 C11 C16 N4 1(3) . . . . ?
N3 C11 C16 C15 -179(3) . . . . ?
N5 C18 C19 C20 -177.7(14) . . . . ?
N6 C22 C23 C24 180.0(3) . . . . ?
C1 N1 C2 C3 -179.5(18) . . . . ?
C1 N1 C2 C7 3.8(15) . . . . ?
C1 N2 C7 C2 -3.1(16) . . . . ?
C1 N2 C7 C6 -179.9(16) . . . . ?
C2 N1 C1 N2 -6.4(17) . . . . ?
C2 N1 C1 C8 -175(4) . . . . ?
C2 C3 C4 F1 173(3) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C2 C7 N2 -177.8(14) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C3 C4 C5 F2 172(4) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C7 4(2) . . . . ?
C5 C6 C7 N2 174.6(16) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C7 N2 C1 N1 6.0(17) . . . . ?
C7 N2 C1 C8 173(5) . . . . ?
C7 C2 C3 C4 1(2) . . . . ?
C10 N3 C11 C12 178(3) . . . . ?
C10 N3 C11 C16 -3(3) . . . . ?
C10 N4 C16 C11 1(3) . . . . ?
C10 N4 C16 C15 -179(3) . . . . ?
C11 N3 C10 N4 4(2) . . . . ?
C11 C12 C13 C14 11(5) . . . . ?
C12 C11 C16 N4 180(3) . . . . ?
C12 C11 C16 C15 0(5) . . . . ?
C12 C13 C14 C15 -8(6) . . . . ?
C13 C14 C15 C16 0(6) . . . . ?
C14 C15 C16 N4 -176(3) . . . . ?
C14 C15 C16 C11 5(5) . . . . ?
C16 N4 C10 N3 -3(2) . . . . ?
C16 C11 C12 C13 -8(6) . . . . ?
C17 N5 C18 C18 3.3(11) . . . 6_565 ?
C17 N5 C18 C19 178.5(18) . . . . ?
C18 N5 C17 N5 -5.9(19) . . . 6_565 ?
C18 C18 C19 C20 -3(2) 6_565 . . . ?
C18 C19 C20 C20 3(2) . . . 6_565 ?
C21 N6 C22 C22 5(3) . . . 2_657 ?
C21 N6 C22 C23 179.9(3) . . . . ?
C22 N6 C21 N6 -1.9(10) . . . 2_657 ?
C22 C22 C23 C24 -6(3) 2_657 . . . ?
C22 C23 C24 C24 12(7) . . . 2_657 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.401 -0.381 0.209 1566.1 371.0 ?
2 0.000 0.500 0.000 144.5 37.7 ?
3 0.500 0.000 0.500 144.5 37.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_submission    2022-03-30
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id 912
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.764
_oxdiff_exptl_absorpt_empirical_full_min 0.181
_vrf_PLAT411_14:1MOF             
;
PROBLEM: Short Inter H...H Contact H13 ..H13 . 1.76 Ang.
RESPONSE: The hydrogen was placed in idealized positions on 
a carbon that has larger displacement parameter displaying a
disorder that could not be modeled. This distance should be taken
with care.
;
