#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:40:19 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249737.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249737
loop_
_publ_author_name
'Fang, Han'
'Han, Jia-Peng'
'Zhang, Bo'
'Liu, Deng-Bo'
'Li, Xing-Wang'
'Li, Jing-Yu'
'He, Yutong'
'Yu, Mei-Hui'
_publ_section_title
;
 A versatile luminescent metal--organic framework for selective detection
 of Fe(iii) cations and Cr(vi) anions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_page_last               1145
_journal_paper_doi               10.1039/D4CE01107D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C43 H20 Cd2 F4 N6 O8'
_chemical_formula_sum            'C43 H22 Cd2 F4 N6 O8'
_chemical_formula_weight         1051.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-05 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8503(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2765(6)
_cell_length_b                   17.2824(3)
_cell_length_c                   27.3501(4)
_cell_measurement_reflns_used    21551
_cell_measurement_temperature    151(12)
_cell_measurement_theta_max      74.0780
_cell_measurement_theta_min      4.9180
_cell_volume                     13168.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(12)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  25.00   0.50    0.50    --    0.00  38.00-180.00   88
  2  ω     61.00  88.00   0.50    0.50    --    0.00  38.00-180.00   54
  3  ω     40.00  87.00   0.50    0.50    --    0.00  38.00-150.00   94
  4  ω    -20.00  68.00   0.50    0.50    --    0.00  38.00 -60.00  176
  5  ω     89.00 115.00   0.50    0.54    --   95.80  77.00-180.00   52
  6  ω    120.00 166.00   0.50    0.54    --   95.80  77.00-180.00   92
  7  ω      6.00  46.00   0.50    0.54    --   95.80 -15.00-180.00   80
  8  ω     14.00 122.00   0.50    0.54    --   95.80 -61.00  90.00  216
  9  ω    116.00 185.00   0.50    0.54    --   95.80  45.00 120.00  138
 10  ω     50.00  86.00   0.50    0.54    --   95.80 -15.00-180.00   72
 11  ω    106.00 181.00   0.50    0.54    --   95.80  45.00 150.00  150
 12  ω      6.00  31.00   0.50    0.54    --   95.80 -30.00  90.00   50
 13  ω     57.00 115.00   0.50    0.54    --   95.80 -30.00  90.00  116
 14  ω     11.00 107.00   0.50    0.54    --   95.80 -77.00  90.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0151961000
_diffrn_orient_matrix_UB_12      -0.0624454000
_diffrn_orient_matrix_UB_13      0.0343626000
_diffrn_orient_matrix_UB_21      -0.0411868000
_diffrn_orient_matrix_UB_22      0.0523715000
_diffrn_orient_matrix_UB_23      0.0104572000
_diffrn_orient_matrix_UB_31      -0.0336141000
_diffrn_orient_matrix_UB_32      -0.0360257000
_diffrn_orient_matrix_UB_33      -0.0445162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       acicular
_exptl_crystal_F_000             4144
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0427
_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)+(0.0776P)²+21.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10478
_reflns_number_total             11741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01107d2.cif
_cod_data_source_block           NKM-103
_cod_depositor_comments          'Adding full bibliography for 7249737.cif.'
_cod_database_code               7249737
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHNOCd
_chemical_oxdiff_usercomment     m10
_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.
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.1
3. Others
 Fixed Sof: F3(0.5) F4(0.5) F9(0.5) F10(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C30(H30), C31(H31), C34(H34), C40(H40), C44(H44),
 C56(H56), C60(H60), C62(H62), C63(H63), C0AA(H0AA), C3AA(H3AA), C7BA(H7BA),
 C9AA(H9AA), C15(H15), C19(H19), C5BA(H5BA), C12(H12), C14(H14)
;
_platon_squeeze_void_probe_radius 1.20
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.14428(2) 0.30543(2) 0.07607(2) 0.04705(10) Uani 1 1 d . . . . .
Cd2 Cd 0.08218(2) 0.46978(2) 0.11442(2) 0.04545(10) Uani 1 1 d . . . . .
O9 O 0.11343(11) 0.51611(17) 0.05190(10) 0.0600(7) Uani 1 1 d . . . . .
O0AA O 0.14934(11) 0.41022(17) 0.02882(10) 0.0616(7) Uani 1 1 d . . . . .
N13 N 0.29492(12) 0.2303(2) 0.09838(12) 0.0594(9) Uani 1 1 d . . . . .
N14 N 0.44757(11) 0.09933(19) 0.10528(11) 0.0509(7) Uani 1 1 d . . . . .
N15 N 0.22377(13) 0.2824(2) 0.07656(13) 0.0627(9) Uani 1 1 d . . . . .
N17 N 0.36670(15) 0.0959(3) 0.24777(14) 0.0966(17) Uani 1 1 d . . . . .
C18 C 0.13423(14) 0.4776(2) 0.02319(14) 0.0486(8) Uani 1 1 d . . . . .
C23 C 0.48250(14) 0.0489(2) 0.12355(15) 0.0561(10) Uani 1 1 d . . . . .
H23 H 0.4840 0.0227 0.1535 0.067 Uiso 1 1 calc R . . . .
C24 C 0.14059(15) 0.5168(2) -0.02472(14) 0.0520(9) Uani 1 1 d . . . . .
C25 C 0.14783(15) 0.5764(3) -0.11914(14) 0.0599(10) Uani 1 1 d . . . . .
C26 C 0.37097(14) 0.1644(3) 0.10199(14) 0.0540(9) Uani 1 1 d . . . . .
H26 H 0.3720 0.1802 0.0697 0.065 Uiso 1 1 calc R . . . .
C27 C 0.40777(14) 0.1209(2) 0.12817(14) 0.0517(9) Uani 1 1 d . . . . .
C29 C 0.39849(15) 0.0550(3) 0.27801(14) 0.0556(9) Uani 1 1 d . . . . .
C30 C 0.45728(17) 0.1225(3) 0.06043(17) 0.0741(14) Uani 1 1 d . . . . .
H30 H 0.4394 0.1569 0.0385 0.089 Uiso 1 1 calc R . . . .
C31 C 0.33089(16) 0.1623(3) 0.17271(15) 0.0673(12) Uani 1 1 d . . . . .
H31 H 0.3050 0.1764 0.1877 0.081 Uiso 1 1 calc R . . . .
C34 C 0.24908(16) 0.2325(3) 0.10573(16) 0.0671(12) Uani 1 1 d . . . . .
H34 H 0.2370 0.2021 0.1288 0.081 Uiso 1 1 calc R . . . .
F3 F 0.21763(17) 0.4598(3) -0.02465(18) 0.0748(16) Uani 0.5 1 d . . P . .
C39 C 0.33284(14) 0.1840(3) 0.12450(14) 0.0555(10) Uani 1 1 d . . . . .
C40 C 0.10801(16) 0.5930(3) -0.09707(16) 0.0674(12) Uani 1 1 d . . . . .
H40 H 0.0834 0.6238 -0.1136 0.081 Uiso 1 1 calc R . . . .
C43 C 0.10532(16) 0.5634(3) -0.05039(15) 0.0596(10) Uani 1 1 d . . . . .
C44 C 0.18432(17) 0.5316(3) -0.09308(16) 0.0687(12) Uani 1 1 d . . . . .
H44 H 0.2118 0.5218 -0.1064 0.082 Uiso 1 1 calc R . . . .
C47 C 0.36819(16) 0.1192(3) 0.19804(15) 0.0696(13) Uani 1 1 d . . . . .
C49 C 0.15022(16) 0.6027(3) -0.17051(15) 0.0642(11) Uani 1 1 d . . . . .
C53 C 0.17988(16) 0.5017(3) -0.04734(16) 0.0653(11) Uani 1 1 d . . . . .
C56 C 0.25433(18) 0.3150(3) 0.04963(19) 0.0834(17) Uani 1 1 d . . . . .
H56 H 0.2462 0.3535 0.0259 0.100 Uiso 1 1 calc R . . . .
C60 C 0.40688(15) 0.0987(3) 0.17590(16) 0.0674(12) Uani 1 1 d . . . . .
H60 H 0.4321 0.0700 0.1934 0.081 Uiso 1 1 calc R . . . .
C62 C 0.3347(4) 0.1171(12) 0.2750(4) 0.363(14) Uani 1 1 d . . . . .
H62 H 0.3088 0.1498 0.2651 0.436 Uiso 1 1 calc R . . . .
C63 C 0.29847(19) 0.2836(3) 0.0622(2) 0.0857(17) Uani 1 1 d . . . . .
H63 H 0.3257 0.2957 0.0490 0.103 Uiso 1 1 calc R . . . .
F4 F 0.0662(3) 0.5849(6) -0.0326(3) 0.131(3) Uani 0.5 1 d . . P . .
C0AA C 0.1172(3) 0.6432(5) -0.1975(2) 0.137(4) Uani 1 1 d . . . . .
H0AA H 0.0917 0.6611 -0.1831 0.164 Uiso 1 1 calc R . . . .
C3AA C 0.1854(3) 0.5855(10) -0.1929(3) 0.270(10) Uani 1 1 d . . . . .
H3AA H 0.2118 0.5595 -0.1755 0.324 Uiso 1 1 calc R . . . .
C1AA C 0.3464(4) 0.0826(12) 0.3201(4) 0.345(13) Uani 1 1 d . . . . .
C0BA C 0.1850(3) 0.6050(12) -0.2425(4) 0.313(12) Uani 1 1 d . . . . .
N1BA N 0.51396(12) 0.0414(2) 0.09403(12) 0.0553(8) Uani 1 1 d . . . . .
C7BA C 0.49761(16) 0.0860(3) 0.05407(17) 0.0700(13) Uani 1 1 d . . . . .
H7BA H 0.5122 0.0907 0.0262 0.084 Uiso 1 1 calc R . . . .
N2AA N 0.38674(15) 0.0439(3) 0.32148(13) 0.0772(12) Uani 1 1 d . . . . .
C7AA C 0.15257(17) 0.6455(3) -0.26910(15) 0.0680(12) Uani 1 1 d . . . . .
C5AA C 0.15317(18) 0.6663(4) -0.32252(17) 0.0742(13) Uani 1 1 d . . . . .
C6AA C 0.1178(3) 0.6613(5) -0.2466(2) 0.131(3) Uani 1 1 d . . . . .
O1AA O 0.14738(15) 0.6149(3) -0.35489(11) 0.1056(16) Uani 1 1 d . . . . .
O12 O 0.1599(3) 0.7315(3) -0.33363(16) 0.158(3) Uani 1 1 d . . . . .
O4 O 0.06042(11) 0.35602(17) 0.07584(13) 0.0690(8) Uani 1 1 d . . . . .
O7 O 0.02599(13) 0.36916(18) 0.14253(14) 0.0790(9) Uani 1 1 d . . . . .
C4AA C 0.03183(17) 0.3332(3) 0.1047(2) 0.0674(12) Uani 1 1 d . . . . .
C8BA C 0.00604(18) 0.2594(3) 0.0899(2) 0.0685(12) Uani 1 1 d . . . . .
C1BA C -0.0587(2) 0.0416(3) 0.0386(2) 0.0798(14) Uani 1 1 d . . . . .
F5AA F -0.0167(3) 0.2354(3) 0.16668(18) 0.194(3) Uani 1 1 d . . . . .
C9AA C 0.0030(2) 0.2353(3) 0.0423(2) 0.0840(15) Uani 1 1 d . . . . .
H9AA H 0.0161 0.2663 0.0202 0.101 Uiso 1 1 calc R . . . .
C13 C -0.0373(2) 0.1176(3) 0.0572(2) 0.0763(14) Uani 1 1 d . . . . .
C15 C -0.0192(2) 0.1656(3) 0.0249(2) 0.0854(15) Uani 1 1 d . . . . .
H15 H -0.0216 0.1519 -0.0083 0.102 Uiso 1 1 calc R . . . .
C17 C -0.0150(3) 0.2126(3) 0.1196(2) 0.106(2) Uani 1 1 d . . . . .
C19 C -0.0360(3) 0.1423(4) 0.1043(3) 0.112(2) Uani 1 1 d . . . . .
H19 H -0.0492 0.1119 0.1266 0.134 Uiso 1 1 calc R . . . .
C9BA C -0.09471(19) -0.1024(3) -0.00027(18) 0.0689(12) Uani 1 1 d . . . . .
C5BA C -0.0552(3) -0.0239(3) 0.0670(2) 0.102(2) Uani 1 1 d . . . . .
H5BA H -0.0402 -0.0216 0.1000 0.123 Uiso 1 1 calc R . . . .
C3BA C -0.0733(3) -0.0921(3) 0.0478(2) 0.101(2) Uani 1 1 d . . . . .
C12 C -0.0818(3) 0.0349(3) -0.0083(3) 0.114(2) Uani 1 1 d . . . . .
H12 H -0.0865 0.0789 -0.0281 0.137 Uiso 1 1 calc R . . . .
C14 C -0.0990(3) -0.0366(3) -0.0283(3) 0.114(2) Uani 1 1 d . . . . .
H14 H -0.1137 -0.0393 -0.0614 0.136 Uiso 1 1 calc R . . . .
O1 O -0.11182(12) -0.23783(17) 0.00029(12) 0.0650(7) Uani 1 1 d . . . . .
C2BA C -0.11191(18) -0.1773(3) -0.02398(18) 0.0650(11) Uani 1 1 d . . . . .
O3 O -0.12589(19) -0.1768(2) -0.07019(13) 0.0992(13) Uani 1 1 d . . . . .
F6 F -0.0671(3) -0.1550(3) 0.07732(15) 0.224(4) Uani 1 1 d . . . . .
F9 F 0.2354(4) 0.6582(17) -0.2460(5) 0.387(16) Uani 0.5 1 d . U P . .
F10 F 0.0984(5) 0.7380(7) -0.2606(3) 0.174(5) Uani 0.5 1 d . . P . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O0AA Cd1 N15 89.13(12) . . ?
O0AA Cd1 O1AA 89.56(14) . 6_566 ?
O0AA Cd1 O12 138.81(14) . 6_566 ?
O0AA Cd1 O4 82.61(10) . . ?
O0AA Cd1 O1 86.85(11) . 5 ?
O0AA Cd1 C2BA 113.98(13) . 5 ?
O0AA Cd1 O3 141.44(12) . 5 ?
N15 Cd1 O1AA 101.45(14) . 6_566 ?
N15 Cd1 O12 86.72(19) . 6_566 ?
N15 Cd1 O4 169.82(12) . . ?
N15 Cd1 O1 98.51(12) . 5 ?
N15 Cd1 C2BA 95.99(14) . 5 ?
N15 Cd1 O3 92.44(17) . 5 ?
O1AA Cd1 O12 51.51(14) 6_566 6_566 ?
O1AA Cd1 O4 72.67(12) 6_566 . ?
O1AA Cd1 O1 159.66(12) 6_566 5 ?
O1AA Cd1 C2BA 150.92(16) 6_566 5 ?
O12 Cd1 O4 95.56(18) 6_566 . ?
O12 Cd1 C2BA 107.20(15) 6_566 5 ?
O4 Cd1 C2BA 92.82(12) . 5 ?
O1 Cd1 O12 134.28(14) 5 6_566 ?
O1 Cd1 O4 87.02(11) 5 . ?
O1 Cd1 C2BA 27.23(12) 5 5 ?
O3 Cd1 O1AA 127.60(15) 5 6_566 ?
O3 Cd1 O12 79.71(15) 5 6_566 ?
O3 Cd1 O4 97.73(15) 5 . ?
O3 Cd1 O1 54.80(12) 5 5 ?
O3 Cd1 C2BA 27.58(13) 5 5 ?
O9 Cd2 N1BA 92.74(11) . 3_455 ?
O9 Cd2 N2AA 104.17(13) . 4 ?
O9 Cd2 O1AA 96.16(13) . 6_566 ?
O9 Cd2 O4 93.84(11) . . ?
O9 Cd2 O7 146.20(11) . . ?
O9 Cd2 C4AA 120.47(14) . . ?
N1BA Cd2 O1AA 171.02(14) 3_455 6_566 ?
N1BA Cd2 O7 84.22(12) 3_455 . ?
N1BA Cd2 C4AA 92.28(13) 3_455 . ?
N2AA Cd2 N1BA 94.78(15) 4 3_455 ?
N2AA Cd2 O1AA 84.21(16) 4 6_566 ?
N2AA Cd2 O4 154.81(16) 4 . ?
N2AA Cd2 O7 109.63(13) 4 . ?
N2AA Cd2 C4AA 134.35(16) 4 . ?
O1AA Cd2 O7 87.70(15) 6_566 . ?
O1AA Cd2 C4AA 82.18(17) 6_566 . ?
O4 Cd2 N1BA 101.89(12) . 3_455 ?
O4 Cd2 O1AA 76.37(14) . 6_566 ?
O4 Cd2 O7 54.38(11) . . ?
O4 Cd2 C4AA 27.64(12) . . ?
O7 Cd2 C4AA 26.78(12) . . ?
C18 O9 Cd2 126.0(3) . . ?
C18 O0AA Cd1 140.8(3) . . ?
C34 N13 C39 127.0(3) . . ?
C34 N13 C63 106.3(3) . . ?
C63 N13 C39 126.7(4) . . ?
C23 N14 C27 126.1(3) . . ?
C23 N14 C30 106.0(3) . . ?
C30 N14 C27 127.8(3) . . ?
C34 N15 Cd1 123.9(3) . . ?
C34 N15 C56 105.9(4) . . ?
C56 N15 Cd1 130.2(3) . . ?
C29 N17 C47 128.4(4) . . ?
C62 N17 C29 104.8(4) . . ?
C62 N17 C47 126.6(5) . . ?
O9 C18 C24 116.4(3) . . ?
O0AA C18 O9 127.6(4) . . ?
O0AA C18 C24 116.0(3) . . ?
N14 C23 H23 124.2 . . ?
N1BA C23 N14 111.6(3) . . ?
N1BA C23 H23 124.2 . . ?
C43 C24 C18 121.3(3) . . ?
C43 C24 C53 116.6(4) . . ?
C53 C24 C18 121.7(4) . . ?
C40 C25 C49 121.0(4) . . ?
C44 C25 C40 118.5(4) . . ?
C44 C25 C49 120.4(4) . . ?
C27 C26 H26 120.6 . . ?
C39 C26 H26 120.6 . . ?
C39 C26 C27 118.8(3) . . ?
C26 C27 N14 119.7(3) . . ?
C60 C27 N14 119.4(3) . . ?
C60 C27 C26 120.9(3) . . ?
N2AA C29 N17 113.5(4) . . ?
N14 C30 H30 126.7 . . ?
C7BA C30 N14 106.6(4) . . ?
C7BA C30 H30 126.7 . . ?
C39 C31 H31 120.8 . . ?
C47 C31 H31 120.8 . . ?
C47 C31 C39 118.4(4) . . ?
N13 C34 H34 124.2 . . ?
N15 C34 N13 111.7(4) . . ?
N15 C34 H34 124.2 . . ?
C26 C39 N13 119.6(3) . . ?
C26 C39 C31 121.6(3) . . ?
C31 C39 N13 118.7(3) . . ?
C25 C40 H40 120.1 . . ?
C43 C40 C25 119.8(4) . . ?
C43 C40 H40 120.1 . . ?
C24 C43 C40 122.3(4) . . ?
F4 C43 C24 123.3(5) . . ?
F4 C43 C40 114.3(5) . . ?
C25 C44 H44 120.0 . . ?
C53 C44 C25 120.1(4) . . ?
C53 C44 H44 120.0 . . ?
C31 C47 N17 119.2(4) . . ?
C31 C47 C60 120.8(4) . . ?
C60 C47 N17 120.0(4) . . ?
C0AA C49 C25 124.0(5) . . ?
C3AA C49 C25 122.8(5) . . ?
C3AA C49 C0AA 113.2(5) . . ?
F3 C53 C24 121.8(4) . . ?
F3 C53 C44 115.5(4) . . ?
C44 C53 C24 122.6(4) . . ?
N15 C56 H56 125.0 . . ?
C63 C56 N15 110.0(4) . . ?
C63 C56 H56 125.0 . . ?
C27 C60 C47 119.4(4) . . ?
C27 C60 H60 120.3 . . ?
C47 C60 H60 120.3 . . ?
N17 C62 H62 126.0 . . ?
N17 C62 C1AA 108.0(7) . . ?
C1AA C62 H62 126.0 . . ?
N13 C63 H63 127.0 . . ?
C56 C63 N13 106.1(4) . . ?
C56 C63 H63 127.0 . . ?
C49 C0AA H0AA 118.4 . . ?
C49 C0AA C6AA 123.3(6) . . ?
C6AA C0AA H0AA 118.4 . . ?
C49 C3AA H3AA 119.0 . . ?
C49 C3AA C0BA 121.9(7) . . ?
C0BA C3AA H3AA 119.0 . . ?
N2AA C1AA C62 108.8(6) . . ?
C3AA C0BA F9 108.4(11) . . ?
C7AA C0BA C3AA 124.7(8) . . ?
C7AA C0BA F9 101.4(11) . . ?
C23 N1BA Cd2 122.7(3) . 3_545 ?
C23 N1BA C7BA 105.5(3) . . ?
C7BA N1BA Cd2 131.7(3) . 3_545 ?
C30 C7BA N1BA 110.1(4) . . ?
C30 C7BA H7BA 124.9 . . ?
N1BA C7BA H7BA 124.9 . . ?
C29 N2AA Cd2 132.4(3) . 4_545 ?
C29 N2AA C1AA 104.7(4) . . ?
C1AA N2AA Cd2 122.5(4) . 4_545 ?
C0BA C7AA C5AA 123.8(6) . . ?
C6AA C7AA C0BA 112.4(5) . . ?
C6AA C7AA C5AA 123.6(5) . . ?
O1AA C5AA C7AA 119.8(5) . . ?
O12 C5AA C7AA 120.1(5) . . ?
O12 C5AA O1AA 120.1(4) . . ?
C0AA C6AA F10 113.2(7) . . ?
C7AA C6AA C0AA 124.0(6) . . ?
C7AA C6AA F10 110.7(7) . . ?
Cd1 O1AA Cd2 99.06(12) 6_565 6_565 ?
C5AA O1AA Cd1 97.8(3) . 6_565 ?
C5AA O1AA Cd2 133.3(4) . 6_565 ?
C5AA O12 Cd1 90.1(4) . 6_565 ?
Cd2 O4 Cd1 96.84(11) . . ?
C4AA O4 Cd1 125.5(3) . . ?
C4AA O4 Cd2 97.4(3) . . ?
C4AA O7 Cd2 84.9(3) . . ?
O4 C4AA Cd2 54.9(2) . . ?
O4 C4AA C8BA 115.2(4) . . ?
O7 C4AA Cd2 68.3(2) . . ?
O7 C4AA O4 123.1(4) . . ?
O7 C4AA C8BA 121.8(4) . . ?
C8BA C4AA Cd2 169.5(4) . . ?
C9AA C8BA C4AA 118.1(4) . . ?
C17 C8BA C4AA 126.2(5) . . ?
C17 C8BA C9AA 115.6(5) . . ?
C5BA C1BA C13 123.3(6) . . ?
C12 C1BA C13 120.1(5) . . ?
C12 C1BA C5BA 116.6(5) . . ?
C8BA C9AA H9AA 118.7 . . ?
C8BA C9AA C15 122.6(5) . . ?
C15 C9AA H9AA 118.7 . . ?
C15 C13 C1BA 119.0(5) . . ?
C19 C13 C1BA 122.9(5) . . ?
C19 C13 C15 118.0(5) . . ?
C9AA C15 H15 120.1 . . ?
C13 C15 C9AA 119.7(5) . . ?
C13 C15 H15 120.1 . . ?
C8BA C17 C19 123.4(6) . . ?
F5AA C17 C8BA 119.2(5) . . ?
F5AA C17 C19 117.3(5) . . ?
C13 C19 C17 120.4(5) . . ?
C13 C19 H19 119.8 . . ?
C17 C19 H19 119.8 . . ?
C3BA C9BA C14 114.6(5) . . ?
C3BA C9BA C2BA 126.2(5) . . ?
C14 C9BA C2BA 119.2(5) . . ?
C1BA C5BA H5BA 119.5 . . ?
C3BA C5BA C1BA 121.0(6) . . ?
C3BA C5BA H5BA 119.5 . . ?
C5BA C3BA C9BA 124.3(5) . . ?
F6 C3BA C9BA 117.7(5) . . ?
F6 C3BA C5BA 117.8(6) . . ?
C1BA C12 H12 119.1 . . ?
C1BA C12 C14 121.9(6) . . ?
C14 C12 H12 119.1 . . ?
C9BA C14 C12 121.5(6) . . ?
C9BA C14 H14 119.3 . . ?
C12 C14 H14 119.3 . . ?
C2BA O1 Cd1 88.8(3) . 5 ?
C9BA C2BA Cd1 174.1(3) . 5 ?
O1 C2BA Cd1 63.9(2) . 5 ?
O1 C2BA C9BA 122.0(4) . . ?
O1 C2BA O3 121.0(4) . . ?
O3 C2BA Cd1 57.1(2) . 5 ?
O3 C2BA C9BA 117.0(4) . . ?
C2BA O3 Cd1 95.3(3) . 5 ?
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 O0AA 2.243(3) . ?
Cd1 N15 2.281(3) . ?
Cd1 O1AA 2.327(4) 6_566 ?
Cd1 O12 2.516(5) 6_566 ?
Cd1 O4 2.526(3) . ?
Cd1 O1 2.432(3) 5 ?
Cd1 C2BA 2.706(5) 5 ?
Cd1 O3 2.282(4) 5 ?
Cd2 O9 2.205(3) . ?
Cd2 N1BA 2.279(3) 3_455 ?
Cd2 N2AA 2.228(3) 4 ?
Cd2 O1AA 2.390(3) 6_566 ?
Cd2 O4 2.266(3) . ?
Cd2 O7 2.561(3) . ?
Cd2 C4AA 2.746(4) . ?
O9 C18 1.250(5) . ?
O0AA C18 1.242(5) . ?
N13 C34 1.346(5) . ?
N13 C39 1.428(5) . ?
N13 C63 1.367(6) . ?
N14 C23 1.348(5) . ?
N14 C27 1.428(5) . ?
N14 C30 1.362(5) . ?
N15 C34 1.302(5) . ?
N15 C56 1.351(6) . ?
N17 C29 1.319(5) . ?
N17 C47 1.426(5) . ?
N17 C62 1.317(8) . ?
C18 C24 1.512(5) . ?
C23 H23 0.9300 . ?
C23 N1BA 1.306(5) . ?
C24 C43 1.378(6) . ?
C24 C53 1.386(6) . ?
C25 C40 1.395(6) . ?
C25 C44 1.385(6) . ?
C25 C49 1.489(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C26 C39 1.372(5) . ?
C27 C60 1.365(5) . ?
C29 N2AA 1.302(5) . ?
C30 H30 0.9300 . ?
C30 C7BA 1.340(6) . ?
C31 H31 0.9300 . ?
C31 C39 1.381(5) . ?
C31 C47 1.377(6) . ?
C34 H34 0.9300 . ?
F3 C53 1.349(6) . ?
C40 H40 0.9300 . ?
C40 C43 1.390(6) . ?
C43 F4 1.334(8) . ?
C44 H44 0.9300 . ?
C44 C53 1.379(6) . ?
C47 C60 1.384(6) . ?
C49 C0AA 1.293(7) . ?
C49 C3AA 1.289(9) . ?
C56 H56 0.9300 . ?
C56 C63 1.351(6) . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C62 C1AA 1.359(10) . ?
C63 H63 0.9300 . ?
C0AA H0AA 0.9300 . ?
C0AA C6AA 1.383(7) . ?
C3AA H3AA 0.9300 . ?
C3AA C0BA 1.397(9) . ?
C1AA N2AA 1.318(8) . ?
C0BA C7AA 1.278(10) . ?
C0BA F9 1.71(2) . ?
N1BA Cd2 2.280(3) 3_545 ?
N1BA C7BA 1.353(5) . ?
C7BA H7BA 0.9300 . ?
N2AA Cd2 2.228(3) 4_545 ?
C7AA C5AA 1.508(6) . ?
C7AA C6AA 1.274(8) . ?
C5AA O1AA 1.245(7) . ?
C5AA O12 1.191(7) . ?
C6AA F10 1.461(12) . ?
O1AA Cd1 2.327(4) 6_565 ?
O1AA Cd2 2.390(3) 6_565 ?
O12 Cd1 2.516(5) 6_565 ?
O4 C4AA 1.285(5) . ?
O7 C4AA 1.242(6) . ?
C4AA C8BA 1.491(6) . ?
C8BA C9AA 1.355(7) . ?
C8BA C17 1.355(7) . ?
C1BA C13 1.497(7) . ?
C1BA C5BA 1.365(8) . ?
C1BA C12 1.342(9) . ?
F5AA C17 1.354(7) . ?
C9AA H9AA 0.9300 . ?
C9AA C15 1.404(7) . ?
C13 C15 1.373(7) . ?
C13 C19 1.353(8) . ?
C15 H15 0.9300 . ?
C17 C19 1.386(8) . ?
C19 H19 0.9300 . ?
C9BA C3BA 1.360(8) . ?
C9BA C14 1.364(7) . ?
C9BA C2BA 1.493(6) . ?
C5BA H5BA 0.9300 . ?
C5BA C3BA 1.356(8) . ?
C3BA F6 1.348(7) . ?
C12 H12 0.9300 . ?
C12 C14 1.406(8) . ?
C14 H14 0.9300 . ?
O1 Cd1 2.432(3) 5 ?
O1 C2BA 1.239(5) . ?
C2BA Cd1 2.706(5) 5 ?
C2BA O3 1.258(6) . ?
O3 Cd1 2.282(4) 5 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.178 0.795 0.006 6159 1521 ' '
2 0.500 0.905 0.250 37 11 ' '
3 1.000 0.405 0.250 37 11 ' '
4 0.500 0.095 0.750 37 11 ' '
5 1.000 0.595 0.750 37 11 ' '
