# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_gv58_sq
_database_code_depnum_ccdc_archive 'CCDC 2487551'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H12 Cd F8 N2 O5'
_chemical_formula_weight         684.77

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_H-M_alt        'P 42 b c'
_space_group_name_Hall           'P 4c -2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   26.0629(3)
_cell_length_b                   26.0629(3)
_cell_length_c                   7.2745(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4941.38(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7300
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      28.53

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.986
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            13294
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             4859
_reflns_number_gt                4549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_max     0.567
_reflns_Friedel_fraction_full    0.747

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     352
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.13035(2) 0.68495(2) 0.33464(4) 0.01443(6) Uani 1 1 d . . . . .
N11 N 0.04499(9) 0.68436(10) 0.2424(4) 0.0194(6) Uani 1 1 d . . . . .
N12 N 0.09371(9) 0.76735(9) 0.3765(3) 0.0209(6) Uani 1 1 d . . . . .
C10 C 0.02097(13) 0.64143(13) 0.1921(4) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.039393 0.609992 0.195131 0.030 Uiso 1 1 calc R U . . .
C11 C -0.02972(13) 0.64082(15) 0.1355(5) 0.0321(8) Uani 1 1 d . . . . .
H11 H -0.045885 0.609751 0.099329 0.039 Uiso 1 1 calc R U . . .
C12 C -0.05595(13) 0.68654(15) 0.1334(5) 0.0321(9) Uani 1 1 d . . . . .
H12 H -0.090915 0.687365 0.096579 0.039 Uiso 1 1 calc R U . . .
C13 C -0.03159(13) 0.73109(14) 0.1845(5) 0.0290(8) Uani 1 1 d . . . . .
H13 H -0.049555 0.762805 0.183487 0.035 Uiso 1 1 calc R U . . .
C14 C 0.01964(12) 0.72925(12) 0.2377(4) 0.0210(7) Uani 1 1 d . . . . .
C15 C 0.04857(12) 0.77576(12) 0.2945(4) 0.0219(7) Uani 1 1 d . . . . .
C16 C 0.03048(15) 0.82481(13) 0.2659(6) 0.0386(9) Uani 1 1 d . . . . .
H16 H -0.001865 0.830046 0.208631 0.046 Uiso 1 1 calc R U . . .
C17 C 0.05924(14) 0.86568(12) 0.3201(9) 0.0465(10) Uani 1 1 d . . . . .
H17 H 0.047844 0.899701 0.296958 0.056 Uiso 1 1 calc R U . . .
C18 C 0.10564(16) 0.85695(14) 0.4099(6) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.125976 0.884695 0.453062 0.051 Uiso 1 1 calc R U . . .
C19 C 0.12109(14) 0.80710(13) 0.4342(5) 0.0308(8) Uani 1 1 d . . . . .
H19 H 0.152744 0.800783 0.494902 0.037 Uiso 1 1 calc R U . . .
O11 O 0.20527(7) 0.72114(8) 0.4055(3) 0.0186(5) Uani 1 1 d . . . . .
O12 O 0.22533(7) 0.64724(8) 0.5434(3) 0.0167(4) Uani 1 1 d . . . . .
C101 C 0.23428(11) 0.69172(11) 0.4917(4) 0.0152(6) Uani 1 1 d . . . . .
C102 C 0.28664(11) 0.71365(11) 0.5383(4) 0.0151(6) Uani 1 1 d . . . . .
C103 C 0.29189(11) 0.76070(12) 0.6223(4) 0.0163(6) Uani 1 1 d . . . . .
C104 C 0.33917(11) 0.77992(11) 0.6711(4) 0.0160(6) Uani 1 1 d . . . . .
C105 C 0.38430(11) 0.75470(11) 0.6223(4) 0.0168(6) Uani 1 1 d . . . . .
C106 C 0.37868(11) 0.70841(11) 0.5335(4) 0.0186(7) Uani 1 1 d . . . . .
C107 C 0.33102(11) 0.68793(11) 0.4954(4) 0.0173(6) Uani 1 1 d . . . . .
F11 F 0.25086(6) 0.78981(7) 0.6607(3) 0.0199(4) Uani 1 1 d . . . . .
F12 F 0.34131(6) 0.82377(6) 0.7662(3) 0.0215(4) Uani 1 1 d . . . . .
F13 F 0.42010(6) 0.68255(7) 0.4739(3) 0.0249(4) Uani 1 1 d . . . . .
F14 F 0.32919(7) 0.64290(7) 0.4071(3) 0.0255(4) Uani 1 1 d . . . . .
O13 O 0.62204(8) 0.82375(8) 0.6577(3) 0.0201(5) Uani 1 1 d . . . . .
O14 O 0.59136(8) 0.87722(8) 0.8653(3) 0.0235(5) Uani 1 1 d . . . . .
C108 C 0.58611(11) 0.84306(12) 0.7512(4) 0.0175(6) Uani 1 1 d . . . . .
C109 C 0.53342(11) 0.82010(11) 0.7202(4) 0.0164(6) Uani 1 1 d . . . . .
C110 C 0.52281(11) 0.76951(11) 0.7606(4) 0.0177(6) Uani 1 1 d . . . . .
C111 C 0.47457(11) 0.74937(11) 0.7366(4) 0.0180(6) Uani 1 1 d . . . . .
C112 C 0.43509(11) 0.77753(11) 0.6591(4) 0.0167(6) Uani 1 1 d . . . . .
C113 C 0.44626(12) 0.82810(12) 0.6148(4) 0.0173(7) Uani 1 1 d . . . . .
C114 C 0.49356(11) 0.84895(11) 0.6480(4) 0.0177(6) Uani 1 1 d . . . . .
F15 F 0.55908(5) 0.73966(6) 0.8335(4) 0.0241(3) Uani 1 1 d . . . . .
F16 F 0.46601(6) 0.70099(6) 0.7928(2) 0.0257(5) Uani 1 1 d . . . . .
F17 F 0.41063(6) 0.85722(6) 0.5329(3) 0.0211(4) Uani 1 1 d . . . . .
F18 F 0.50155(7) 0.89814(6) 0.6032(3) 0.0243(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N11 2.324(2) . yes
Cd1 N12 2.370(2) . yes
Cd1 O11 2.2291(19) . yes
Cd1 O12 2.406(2) 8_454 yes
Cd1 O13 2.371(2) 5_465 yes
Cd1 O13 2.403(2) 3_654 yes
Cd1 O14 2.457(2) 3_654 yes
Cd1 C108 2.736(3) 3_654 ?
N11 C10 1.333(4) . ?
N11 C14 1.344(4) . ?
N12 C15 1.337(4) . ?
N12 C19 1.326(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 C15 1.486(4) . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
O11 C101 1.246(3) . ?
O12 C101 1.241(3) . ?
C101 C102 1.518(4) . ?
C102 C103 1.377(4) . ?
C102 C107 1.373(4) . ?
C103 C104 1.377(4) . ?
C103 F11 1.340(3) . ?
C104 C105 1.393(4) . ?
C104 F12 1.337(3) . ?
C105 C106 1.377(4) . ?
C105 C112 1.476(4) . ?
C106 C107 1.380(4) . ?
C106 F13 1.344(3) . ?
C107 F14 1.339(3) . ?
O13 C108 1.262(4) . ?
O14 C108 1.225(4) . ?
C108 C109 1.515(4) . ?
C109 C110 1.379(4) . ?
C109 C114 1.386(4) . ?
C110 C111 1.374(4) . ?
C110 F15 1.334(3) . ?
C111 C112 1.384(4) . ?
C111 F16 1.344(3) . ?
C112 C113 1.388(4) . ?
C113 C114 1.369(4) . ?
C113 F17 1.339(3) . ?
C114 F18 1.339(3) . ?

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
N11 Cd1 N12 69.96(9) . . ?
N11 Cd1 O12 85.63(8) . 8_454 ?
N11 Cd1 O13 101.44(8) . 5_465 ?
N11 Cd1 O13 108.50(8) . 3_654 ?
N11 Cd1 O14 86.72(8) . 3_654 ?
N11 Cd1 C108 99.92(9) . 3_654 ?
N12 Cd1 O12 77.91(8) . 8_454 ?
N12 Cd1 O13 85.56(8) . 5_465 ?
N12 Cd1 O13 152.57(8) . 3_654 ?
N12 Cd1 O14 148.81(8) . 3_654 ?
N12 Cd1 C108 169.68(8) . 3_654 ?
O11 Cd1 N11 155.27(8) . . ?
O11 Cd1 N12 86.55(8) . . ?
O11 Cd1 O12 81.86(7) . 8_454 ?
O11 Cd1 O13 83.75(7) . 5_465 ?
O11 Cd1 O13 88.66(7) . 3_654 ?
O11 Cd1 O14 117.99(7) . 3_654 ?
O11 Cd1 C108 103.17(8) . 3_654 ?
O12 Cd1 O14 121.92(7) 8_454 3_654 ?
O12 Cd1 C108 99.80(8) 8_454 3_654 ?
O13 Cd1 O12 74.68(7) 3_654 8_454 ?
O13 Cd1 O12 158.64(7) 5_465 8_454 ?
O13 Cd1 O13 120.73(6) 5_465 3_654 ?
O13 Cd1 O14 53.94(7) 3_654 3_654 ?
O13 Cd1 O14 78.91(7) 5_465 3_654 ?
O13 Cd1 C108 98.79(8) 5_465 3_654 ?
O13 Cd1 C108 27.47(9) 3_654 3_654 ?
O14 Cd1 C108 26.59(8) 3_654 3_654 ?
C10 N11 Cd1 122.3(2) . . ?
C10 N11 C14 119.5(3) . . ?
C14 N11 Cd1 118.2(2) . . ?
C15 N12 Cd1 116.48(19) . . ?
C19 N12 Cd1 122.1(2) . . ?
C19 N12 C15 119.1(3) . . ?
N11 C10 H10 118.7 . . ?
N11 C10 C11 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
N11 C14 C13 120.6(3) . . ?
N11 C14 C15 117.0(3) . . ?
C13 C14 C15 122.4(3) . . ?
N12 C15 C14 115.9(3) . . ?
N12 C15 C16 121.4(3) . . ?
C16 C15 C14 122.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18 121.0 . . ?
N12 C19 C18 122.8(4) . . ?
N12 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C101 O11 Cd1 112.80(19) . . ?
C101 O12 Cd1 121.33(18) . 8_455 ?
O11 C101 C102 115.2(3) . . ?
O12 C101 O11 127.8(3) . . ?
O12 C101 C102 116.9(3) . . ?
C103 C102 C101 121.6(3) . . ?
C107 C102 C101 121.5(3) . . ?
C107 C102 C103 116.9(3) . . ?
C102 C103 C104 121.8(3) . . ?
F11 C103 C102 121.2(3) . . ?
F11 C103 C104 117.0(3) . . ?
C103 C104 C105 121.2(3) . . ?
F12 C104 C103 118.8(3) . . ?
F12 C104 C105 120.0(3) . . ?
C104 C105 C112 121.4(3) . . ?
C106 C105 C104 116.3(3) . . ?
C106 C105 C112 122.3(3) . . ?
C105 C106 C107 121.9(3) . . ?
F13 C106 C105 120.4(3) . . ?
F13 C106 C107 117.7(3) . . ?
C102 C107 C106 121.6(3) . . ?
F14 C107 C102 120.5(3) . . ?
F14 C107 C106 117.9(3) . . ?
Cd1 O13 Cd1 121.08(8) 5_565 4_565 ?
C108 O13 Cd1 91.10(18) . 4_565 ?
C108 O13 Cd1 129.80(19) . 5_565 ?
C108 O14 Cd1 89.48(18) . 4_565 ?
O13 C108 Cd1 61.44(15) . 4_565 ?
O13 C108 C109 115.8(3) . . ?
O14 C108 Cd1 63.92(16) . 4_565 ?
O14 C108 O13 124.9(3) . . ?
O14 C108 C109 119.3(3) . . ?
C109 C108 Cd1 170.7(2) . 4_565 ?
C110 C109 C108 121.8(3) . . ?
C110 C109 C114 116.7(3) . . ?
C114 C109 C108 121.5(3) . . ?
C111 C110 C109 121.5(3) . . ?
F15 C110 C109 120.0(3) . . ?
F15 C110 C111 118.4(3) . . ?
C110 C111 C112 122.0(3) . . ?
F16 C111 C110 118.1(3) . . ?
F16 C111 C112 119.9(3) . . ?
C111 C112 C105 121.8(3) . . ?
C111 C112 C113 116.3(3) . . ?
C113 C112 C105 121.9(3) . . ?
C114 C113 C112 121.7(3) . . ?
F17 C113 C112 119.8(3) . . ?
F17 C113 C114 118.6(3) . . ?
C113 C114 C109 121.8(3) . . ?
F18 C114 C109 119.7(3) . . ?
F18 C114 C113 118.5(3) . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_gv81_sq
_database_code_depnum_ccdc_archive 'CCDC 2487554'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H76 Cd2 F16 N4 O14'
_chemical_formula_weight         2182.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5016(5)
_cell_length_b                   31.0459(10)
_cell_length_c                   20.5064(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.604(3)
_cell_angle_gamma                90
_cell_volume                     9667.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17067
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      28.45

_exptl_crystal_description       plank
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.538
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            46402
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         28.780
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20901
_reflns_number_gt                16289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20901
_refine_ls_number_parameters     703
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.94060(2) 0.53486(2) 0.15557(2) 0.01798(6) Uani 1 1 d . . . . .
Cd2 Cd 0.99297(2) 0.54014(2) 0.33512(2) 0.01767(6) Uani 1 1 d . . . . .
N11 N 0.96405(14) 0.55886(8) 0.05151(11) 0.0256(5) Uani 1 1 d . . . . .
N12 N 0.85297(13) 0.49623(7) 0.06906(10) 0.0240(5) Uani 1 1 d . . . . .
N21 N 0.96650(14) 0.57956(7) 0.42631(11) 0.0248(5) Uani 1 1 d . . . . .
N22 N 1.08857(13) 0.51855(8) 0.43251(10) 0.0233(5) Uani 1 1 d . . . . .
C10 C 1.02171(19) 0.58993(10) 0.04662(15) 0.0337(7) Uani 1 1 d . . . . .
H10 H 1.051620 0.603826 0.085999 0.040 Uiso 1 1 calc R U . . .
C11 C 1.0394(2) 0.60260(11) -0.01434(15) 0.0392(8) Uani 1 1 d . . . . .
H11 H 1.080279 0.625065 -0.016760 0.047 Uiso 1 1 calc R U . . .
C12 C 0.9966(2) 0.58196(10) -0.07129(15) 0.0374(7) Uani 1 1 d . . . . .
H12 H 1.008107 0.589691 -0.113538 0.045 Uiso 1 1 calc R U . . .
C13 C 0.93668(19) 0.54988(10) -0.06591(15) 0.0339(7) Uani 1 1 d . . . . .
H13 H 0.906496 0.535379 -0.104623 0.041 Uiso 1 1 calc R U . . .
C14 C 0.92082(17) 0.53898(9) -0.00430(13) 0.0237(6) Uani 1 1 d . . . . .
C15 C 0.85745(16) 0.50500(10) 0.00582(13) 0.0261(6) Uani 1 1 d . . . . .
C16 C 0.8053(2) 0.48292(12) -0.04679(15) 0.0432(8) Uani 1 1 d . . . . .
H16 H 0.809660 0.488811 -0.091475 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7474(2) 0.45236(13) -0.03271(17) 0.0545(10) Uani 1 1 d . . . . .
H17 H 0.710964 0.437137 -0.068057 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7417(2) 0.44372(12) 0.03168(17) 0.0459(9) Uani 1 1 d . . . . .
H18 H 0.701565 0.422800 0.041724 0.055 Uiso 1 1 calc R U . . .
C19 C 0.79652(18) 0.46654(10) 0.08208(15) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.793660 0.460797 0.127103 0.038 Uiso 1 1 calc R U . . .
C20 C 0.90680(19) 0.61067(10) 0.41934(15) 0.0346(7) Uani 1 1 d . . . . .
H20 H 0.873737 0.616618 0.376031 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8904(2) 0.63480(11) 0.47197(17) 0.0484(9) Uani 1 1 d . . . . .
H21 H 0.847449 0.657053 0.465234 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9380(3) 0.62570(12) 0.53430(17) 0.0572(10) Uani 1 1 d . . . . .
H22 H 0.928659 0.641875 0.571605 0.069 Uiso 1 1 calc R U . . .
C23 C 0.9994(2) 0.59295(11) 0.54271(15) 0.0435(8) Uani 1 1 d . . . . .
H23 H 1.031711 0.585937 0.585848 0.052 Uiso 1 1 calc R U . . .
C24 C 1.01330(17) 0.57054(9) 0.48762(13) 0.0255(6) Uani 1 1 d . . . . .
C25 C 1.07923(17) 0.53556(9) 0.49141(13) 0.0234(6) Uani 1 1 d . . . . .
C26 C 1.12977(18) 0.52070(10) 0.55040(14) 0.0310(7) Uani 1 1 d . . . . .
H26 H 1.121658 0.532312 0.591604 0.037 Uiso 1 1 calc R U . . .
C27 C 1.19163(18) 0.48924(11) 0.54962(15) 0.0373(8) Uani 1 1 d . . . . .
H27 H 1.227026 0.479227 0.590065 0.045 Uiso 1 1 calc R U . . .
C28 C 1.20188(19) 0.47235(11) 0.48979(16) 0.0393(8) Uani 1 1 d . . . . .
H28 H 1.244708 0.450716 0.488073 0.047 Uiso 1 1 calc R U . . .
C29 C 1.14846(17) 0.48752(10) 0.43197(15) 0.0324(7) Uani 1 1 d . . . . .
H29 H 1.154507 0.475516 0.390512 0.039 Uiso 1 1 calc R U . . .
O11 O 0.81536(11) 0.53689(7) 0.19654(10) 0.0334(5) Uani 1 1 d . . . . .
O12 O 0.84493(12) 0.53973(7) 0.30788(10) 0.0357(5) Uani 1 1 d . . . . .
C101 C 0.79548(17) 0.53723(9) 0.25208(14) 0.0248(6) Uani 1 1 d . . . . .
C102 C 0.69824(16) 0.53565(9) 0.25284(14) 0.0264(6) Uani 1 1 d . . . . .
C103 C 0.64546(17) 0.50296(11) 0.22180(16) 0.0353(7) Uani 1 1 d . . . . .
C104 C 0.55627(18) 0.50201(11) 0.22102(16) 0.0386(8) Uani 1 1 d . . . . .
C105 C 0.51537(17) 0.53389(11) 0.24999(15) 0.0329(7) Uani 1 1 d . . . . .
C106 C 0.56814(18) 0.56617(12) 0.28162(16) 0.0384(8) Uani 1 1 d . . . . .
C107 C 0.65710(17) 0.56723(11) 0.28318(15) 0.0333(7) Uani 1 1 d . . . . .
F11 F 0.68077(11) 0.47090(7) 0.19274(12) 0.0602(6) Uani 1 1 d . . . . .
F12 F 0.50837(11) 0.46915(7) 0.18951(13) 0.0654(7) Uani 1 1 d . . . . .
F13 F 0.53217(11) 0.59796(7) 0.31205(12) 0.0667(7) Uani 1 1 d . . . . .
F14 F 0.70449(10) 0.60009(7) 0.31460(11) 0.0608(6) Uani 1 1 d . . . . .
O13 O 0.11405(12) 0.53191(7) 0.29051(10) 0.0348(5) Uani 1 1 d . . . . .
O14 O 0.09020(11) 0.53184(7) 0.17898(9) 0.0302(5) Uani 1 1 d . . . . .
C108 C 0.13641(16) 0.53189(9) 0.23610(14) 0.0238(6) Uani 1 1 d . . . . .
C109 C 0.23552(16) 0.53231(9) 0.23911(13) 0.0245(6) Uani 1 1 d . . . . .
C110 C 0.27596(17) 0.56545(10) 0.21343(14) 0.0295(6) Uani 1 1 d . . . . .
C111 C 0.36517(17) 0.56621(10) 0.21671(15) 0.0327(7) Uani 1 1 d . . . . .
C112 C 0.41851(17) 0.53326(10) 0.24657(14) 0.0301(7) Uani 1 1 d . . . . .
C113 C 0.37778(17) 0.49956(11) 0.27250(15) 0.0372(8) Uani 1 1 d . . . . .
C114 C 0.28826(17) 0.49940(11) 0.26895(15) 0.0344(7) Uani 1 1 d . . . . .
F15 F 0.22748(10) 0.59847(6) 0.18299(10) 0.0466(5) Uani 1 1 d . . . . .
F16 F 0.40084(10) 0.59933(7) 0.18943(11) 0.0550(6) Uani 1 1 d . . . . .
F17 F 0.42658(11) 0.46682(7) 0.30216(12) 0.0621(7) Uani 1 1 d . . . . .
F18 F 0.25311(11) 0.46575(6) 0.29573(12) 0.0574(6) Uani 1 1 d . . . . .
O21 O 0.95506(14) 0.60600(7) 0.17990(10) 0.0380(5) Uani 1 1 d . . . . .
O22 O 0.98972(15) 0.60675(7) 0.29066(10) 0.0426(5) Uani 1 1 d . . . . .
C201 C 0.97559(17) 0.62358(9) 0.23500(14) 0.0286(6) Uani 1 1 d . . . . .
C202 C 0.98376(19) 0.67223(9) 0.23470(14) 0.0293(6) Uani 1 1 d . . . . .
C203 C 1.04346(19) 0.69261(9) 0.20357(15) 0.0323(7) Uani 1 1 d . . . . .
C204 C 1.05296(19) 0.73657(10) 0.20489(16) 0.0353(7) Uani 1 1 d . . . . .
C205 C 1.0027(2) 0.76282(9) 0.23669(15) 0.0337(7) Uani 1 1 d . . . . .
C206 C 0.9425(2) 0.74238(11) 0.26678(16) 0.0461(9) Uani 1 1 d . . . . .
C207 C 0.9344(2) 0.69864(10) 0.26679(17) 0.0449(9) Uani 1 1 d . . . . .
F21 F 1.09463(12) 0.66913(6) 0.17132(11) 0.0524(5) Uani 1 1 d . . . . .
F22 F 1.11100(12) 0.75484(6) 0.17265(12) 0.0639(6) Uani 1 1 d . . . . .
F23 F 0.89253(17) 0.76625(7) 0.29971(12) 0.0824(8) Uani 1 1 d . U . . .
F24 F 0.87538(17) 0.68068(7) 0.29881(13) 0.0831(8) Uani 1 1 d . . . . .
O23 O 1.04163(13) 0.96718(6) 0.29535(9) 0.0299(5) Uani 1 1 d . . . . .
O24 O 1.02693(13) 0.96793(6) 0.18466(10) 0.0325(5) Uani 1 1 d . . . . .
C208 C 1.03188(16) 0.95038(9) 0.23976(14) 0.0240(6) Uani 1 1 d . . . . .
C209 C 1.02524(17) 0.90138(9) 0.23846(13) 0.0260(6) Uani 1 1 d . . . . .
C210 C 1.0959(2) 0.87555(10) 0.26447(17) 0.0425(8) Uani 1 1 d . . . . .
C211 C 1.0893(2) 0.83109(10) 0.26277(18) 0.0475(9) Uani 1 1 d . . . . .
C212 C 1.0107(2) 0.81050(10) 0.23719(15) 0.0341(7) Uani 1 1 d . . . . .
C213 C 0.94071(18) 0.83668(9) 0.21139(15) 0.0304(7) Uani 1 1 d . . . . .
C214 C 0.94746(18) 0.88076(9) 0.21199(14) 0.0285(6) Uani 1 1 d . . . . .
F25 F 1.17383(13) 0.89360(6) 0.29143(13) 0.0745(8) Uani 1 1 d . . . . .
F26 F 1.16043(15) 0.80747(7) 0.28934(14) 0.0874(9) Uani 1 1 d . U . . .
F27 F 0.86284(11) 0.81883(6) 0.18326(11) 0.0503(5) Uani 1 1 d . . . . .
F28 F 0.87694(10) 0.90451(5) 0.18571(10) 0.0460(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N11 2.356(2) . yes
Cd1 N12 2.337(2) . yes
Cd1 O11 2.2661(17) . yes
Cd1 O14 2.2736(18) 1_655 yes
Cd1 O21 2.265(2) . yes
Cd1 O23 2.3224(19) 2_745 yes
Cd2 N21 2.339(2) . yes
Cd2 N22 2.333(2) . yes
Cd2 O12 2.2501(18) . yes
Cd2 O13 2.2617(17) 1_655 yes
Cd2 O22 2.256(2) . yes
Cd2 O24 2.2883(19) 2_745 yes
N11 C10 1.332(4) . ?
N11 C14 1.353(3) . ?
N12 C15 1.340(3) . ?
N12 C19 1.334(3) . ?
N21 C20 1.325(3) . ?
N21 C24 1.348(3) . ?
N22 C25 1.352(3) . ?
N22 C29 1.340(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 C15 1.484(4) . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 C25 1.482(4) . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
O11 C101 1.238(3) . ?
O12 C101 1.245(3) . ?
C101 C102 1.511(4) . ?
C102 C103 1.377(4) . ?
C102 C107 1.384(4) . ?
C103 C104 1.380(4) . ?
C103 F11 1.333(3) . ?
C104 C105 1.373(4) . ?
C104 F12 1.348(4) . ?
C105 C106 1.371(4) . ?
C105 C112 1.489(4) . ?
C106 C107 1.373(4) . ?
C106 F13 1.347(3) . ?
C107 F14 1.343(3) . ?
O13 C108 1.233(3) . ?
O14 C108 1.244(3) . ?
C108 C109 1.525(3) . ?
C109 C110 1.365(4) . ?
C109 C114 1.373(4) . ?
C110 C111 1.371(4) . ?
C110 F15 1.348(3) . ?
C111 C112 1.379(4) . ?
C111 F16 1.342(3) . ?
C112 C113 1.382(4) . ?
C113 C114 1.375(4) . ?
C113 F17 1.338(3) . ?
C114 F18 1.345(3) . ?
O21 C201 1.238(3) . ?
O22 C201 1.234(3) . ?
C201 C202 1.516(4) . ?
C202 C203 1.379(4) . ?
C202 C207 1.376(4) . ?
C203 C204 1.372(4) . ?
C203 F21 1.345(3) . ?
C204 C205 1.378(4) . ?
C204 F22 1.345(3) . ?
C205 C206 1.373(4) . ?
C205 C212 1.485(4) . ?
C206 C207 1.364(4) . ?
C206 F23 1.348(3) . ?
C207 F24 1.350(3) . ?
O23 C208 1.235(3) . ?
O24 C208 1.243(3) . ?
C208 C209 1.524(4) . ?
C209 C210 1.376(4) . ?
C209 C214 1.377(4) . ?
C210 C211 1.384(4) . ?
C210 F25 1.345(3) . ?
C211 C212 1.383(4) . ?
C211 F26 1.345(4) . ?
C212 C213 1.374(4) . ?
C213 C214 1.373(4) . ?
C213 F27 1.348(3) . ?
C214 F28 1.339(3) . ?

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
N12 Cd1 N11 69.32(8) . . ?
O11 Cd1 N11 128.81(8) . . ?
O11 Cd1 N12 83.40(7) . . ?
O11 Cd1 O14 146.76(7) . 1_655 ?
O11 Cd1 O23 84.27(7) . 2_745 ?
O14 Cd1 N11 82.40(7) 1_655 . ?
O14 Cd1 N12 123.47(7) 1_655 . ?
O14 Cd1 O23 81.03(7) 1_655 2_745 ?
O21 Cd1 N11 82.23(8) . . ?
O21 Cd1 N12 133.18(8) . . ?
O21 Cd1 O11 86.87(7) . . ?
O21 Cd1 O14 86.69(8) . 1_655 ?
O21 Cd1 O23 142.08(7) . 2_745 ?
O23 Cd1 N11 130.70(7) 2_745 . ?
O23 Cd1 N12 82.23(7) 2_745 . ?
N22 Cd2 N21 69.47(8) . . ?
O12 Cd2 N21 82.37(7) . . ?
O12 Cd2 N22 130.64(7) . . ?
O12 Cd2 O13 141.89(7) . 1_655 ?
O12 Cd2 O22 88.06(8) . . ?
O12 Cd2 O24 81.72(8) . 2_745 ?
O13 Cd2 N21 132.52(7) 1_655 . ?
O13 Cd2 N22 82.99(7) 1_655 . ?
O13 Cd2 O24 84.88(8) 1_655 2_745 ?
O22 Cd2 N21 81.39(8) . . ?
O22 Cd2 N22 124.60(8) . . ?
O22 Cd2 O13 83.87(8) . 1_655 ?
O22 Cd2 O24 146.63(7) . 2_745 ?
O24 Cd2 N21 127.97(7) 2_745 . ?
O24 Cd2 N22 84.84(8) 2_745 . ?
C10 N11 Cd1 121.66(19) . . ?
C10 N11 C14 119.5(2) . . ?
C14 N11 Cd1 118.77(17) . . ?
C15 N12 Cd1 119.65(18) . . ?
C19 N12 Cd1 120.47(18) . . ?
C19 N12 C15 119.8(2) . . ?
C20 N21 Cd2 121.73(18) . . ?
C20 N21 C24 119.0(2) . . ?
C24 N21 Cd2 119.25(17) . . ?
C25 N22 Cd2 119.25(17) . . ?
C29 N22 Cd2 121.43(18) . . ?
C29 N22 C25 119.2(2) . . ?
N11 C10 H10 119.0 . . ?
N11 C10 C11 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
N11 C14 C13 120.9(3) . . ?
N11 C14 C15 115.8(2) . . ?
C13 C14 C15 123.3(3) . . ?
N12 C15 C14 116.4(2) . . ?
N12 C15 C16 121.0(3) . . ?
C16 C15 C14 122.6(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 117.9(3) . . ?
C19 C18 H18 121.0 . . ?
N12 C19 C18 122.0(3) . . ?
N12 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
N21 C20 H20 118.4 . . ?
N21 C20 C21 123.1(3) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
N21 C24 C23 121.0(3) . . ?
N21 C24 C25 115.9(2) . . ?
C23 C24 C25 123.1(3) . . ?
N22 C25 C24 115.8(2) . . ?
N22 C25 C26 120.5(3) . . ?
C26 C25 C24 123.7(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.6(3) . . ?
C29 C28 H28 120.7 . . ?
N22 C29 C28 122.2(3) . . ?
N22 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C101 O11 Cd1 137.01(18) . . ?
C101 O12 Cd2 129.57(17) . . ?
O11 C101 O12 128.7(2) . . ?
O11 C101 C102 116.3(3) . . ?
O12 C101 C102 115.1(2) . . ?
C103 C102 C101 121.4(3) . . ?
C103 C102 C107 116.4(2) . . ?
C107 C102 C101 122.2(2) . . ?
C102 C103 C104 121.5(3) . . ?
F11 C103 C102 119.9(2) . . ?
F11 C103 C104 118.6(3) . . ?
C105 C104 C103 121.9(3) . . ?
F12 C104 C103 118.4(3) . . ?
F12 C104 C105 119.7(2) . . ?
C104 C105 C112 121.3(3) . . ?
C106 C105 C104 116.6(3) . . ?
C106 C105 C112 122.1(3) . . ?
C105 C106 C107 121.9(3) . . ?
F13 C106 C105 119.4(2) . . ?
F13 C106 C107 118.6(3) . . ?
C106 C107 C102 121.6(3) . . ?
F14 C107 C102 119.8(2) . . ?
F14 C107 C106 118.6(3) . . ?
C108 O13 Cd2 140.64(18) . 1_455 ?
C108 O14 Cd1 124.65(17) . 1_455 ?
O13 C108 O14 129.7(2) . . ?
O13 C108 C109 115.3(2) . . ?
O14 C108 C109 115.0(2) . . ?
C110 C109 C108 121.9(2) . . ?
C110 C109 C114 117.0(2) . . ?
C114 C109 C108 121.1(2) . . ?
C109 C110 C111 122.1(3) . . ?
F15 C110 C109 119.7(2) . . ?
F15 C110 C111 118.2(3) . . ?
C110 C111 C112 121.2(3) . . ?
F16 C111 C110 119.3(3) . . ?
F16 C111 C112 119.5(2) . . ?
C111 C112 C105 121.3(3) . . ?
C111 C112 C113 116.9(2) . . ?
C113 C112 C105 121.7(3) . . ?
C114 C113 C112 121.1(3) . . ?
F17 C113 C112 119.3(2) . . ?
F17 C113 C114 119.6(3) . . ?
C109 C114 C113 121.7(3) . . ?
F18 C114 C109 120.4(2) . . ?
F18 C114 C113 117.9(3) . . ?
C201 O21 Cd1 128.83(19) . . ?
C201 O22 Cd2 138.3(2) . . ?
O21 C201 C202 116.2(3) . . ?
O22 C201 O21 128.5(3) . . ?
O22 C201 C202 115.2(3) . . ?
C203 C202 C201 121.6(3) . . ?
C207 C202 C201 122.5(3) . . ?
C207 C202 C203 116.0(3) . . ?
C204 C203 C202 121.8(3) . . ?
F21 C203 C202 119.7(3) . . ?
F21 C203 C204 118.5(3) . . ?
C203 C204 C205 121.9(3) . . ?
F22 C204 C203 119.3(3) . . ?
F22 C204 C205 118.7(3) . . ?
C204 C205 C212 122.6(3) . . ?
C206 C205 C204 116.0(3) . . ?
C206 C205 C212 121.4(3) . . ?
C207 C206 C205 122.1(3) . . ?
F23 C206 C205 118.8(3) . . ?
F23 C206 C207 119.0(3) . . ?
C206 C207 C202 122.2(3) . . ?
F24 C207 C202 118.9(3) . . ?
F24 C207 C206 118.9(3) . . ?
C208 O23 Cd1 139.83(18) . 2_755 ?
C208 O24 Cd2 124.91(18) . 2_755 ?
O23 C208 O24 128.9(3) . . ?
O23 C208 C209 115.7(2) . . ?
O24 C208 C209 115.5(2) . . ?
C210 C209 C208 121.9(3) . . ?
C210 C209 C214 116.6(3) . . ?
C214 C209 C208 121.4(2) . . ?
C209 C210 C211 121.5(3) . . ?
F25 C210 C209 119.7(3) . . ?
F25 C210 C211 118.8(3) . . ?
C212 C211 C210 121.7(3) . . ?
F26 C211 C210 118.9(3) . . ?
F26 C211 C212 119.3(3) . . ?
C211 C212 C205 121.9(3) . . ?
C213 C212 C205 121.9(3) . . ?
C213 C212 C211 116.1(3) . . ?
C214 C213 C212 122.3(3) . . ?
F27 C213 C212 119.4(3) . . ?
F27 C213 C214 118.3(3) . . ?
C213 C214 C209 121.8(3) . . ?
F28 C214 C209 118.8(3) . . ?
F28 C214 C213 119.4(3) . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.077




####################################################################### 
# 
# 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_gv112-5
_database_code_depnum_ccdc_archive 'CCDC 2487552'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H16 Cd2 F16 N4 O8'
_chemical_formula_weight         1305.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4987(10)
_cell_length_b                   22.510(2)
_cell_length_c                   10.7668(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.430(3)
_cell_angle_gamma                90
_cell_volume                     2282.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      32.97

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            32876
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.111
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4139
_reflns_number_gt                3845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0172P)²+13.3970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4139
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.06569(3) 0.51534(2) 0.35064(3) 0.01799(11) Uani 1 1 d . . . . .
N1 N 0.1820(4) 0.49225(17) 0.1747(4) 0.0240(8) Uani 1 1 d . . . . .
N2 N 0.0282(4) 0.59025(17) 0.2013(4) 0.0235(8) Uani 1 1 d . . . . .
C1 C 0.2666(6) 0.4453(2) 0.1706(5) 0.0329(12) Uani 1 1 d . . . . .
H1 H 0.284053 0.420635 0.242511 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3298(6) 0.4312(3) 0.0661(5) 0.0380(13) Uani 1 1 d . . . . .
H2 H 0.390371 0.397614 0.066112 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3033(6) 0.4669(3) -0.0384(5) 0.0374(13) Uani 1 1 d . . . . .
H3 H 0.343875 0.457707 -0.112287 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2170(5) 0.5162(2) -0.0345(5) 0.0318(11) Uani 1 1 d . . . . .
H4 H 0.198353 0.541521 -0.105238 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1584(5) 0.5280(2) 0.0737(4) 0.0222(10) Uani 1 1 d . . . . .
C6 C 0.0682(5) 0.5814(2) 0.0879(4) 0.0222(10) Uani 1 1 d . . . . .
C7 C 0.0289(6) 0.6202(2) -0.0111(5) 0.0328(12) Uani 1 1 d . . . . .
H7 H 0.055835 0.612951 -0.091670 0.039 Uiso 1 1 calc R U . . .
C8 C -0.0512(6) 0.6701(2) 0.0111(5) 0.0367(13) Uani 1 1 d . . . . .
H8 H -0.079356 0.697366 -0.054679 0.044 Uiso 1 1 calc R U . . .
C9 C -0.0890(6) 0.6796(2) 0.1272(5) 0.0309(11) Uani 1 1 d . . . . .
H9 H -0.142444 0.713730 0.143752 0.037 Uiso 1 1 calc R U . . .
C10 C -0.0479(5) 0.6386(2) 0.2207(5) 0.0271(11) Uani 1 1 d . . . . .
H10 H -0.074755 0.645048 0.301626 0.032 Uiso 1 1 calc R U . . .
O11 O 0.2451(4) 0.45994(17) 0.4463(3) 0.0357(9) Uani 1 1 d . . . . .
O12 O 0.1708(4) 0.45819(16) 0.6353(4) 0.0334(8) Uani 1 1 d . . . . .
C11 C 0.2445(5) 0.4415(2) 0.5537(4) 0.0215(10) Uani 1 1 d . . . . .
C12 C 0.3472(5) 0.3907(2) 0.5941(4) 0.0208(9) Uani 1 1 d . . . . .
C13 C 0.3163(5) 0.3332(2) 0.5528(5) 0.0253(10) Uani 1 1 d . . . . .
C14 C 0.4017(5) 0.2861(2) 0.5937(5) 0.0230(10) Uani 1 1 d . . . . .
C15 C 0.5221(5) 0.2932(2) 0.6797(4) 0.0227(10) Uani 1 1 d . . . . .
C16 C 0.5532(5) 0.3509(2) 0.7198(4) 0.0226(10) Uani 1 1 d . . . . .
C17 C 0.4681(5) 0.3983(2) 0.6784(4) 0.0227(10) Uani 1 1 d . . . . .
F1 F 0.1981(3) 0.32270(13) 0.4726(3) 0.0349(7) Uani 1 1 d . . . . .
F2 F 0.3677(3) 0.23135(12) 0.5487(3) 0.0355(7) Uani 1 1 d . . . . .
F3 F 0.6663(3) 0.36082(13) 0.8060(3) 0.0364(7) Uani 1 1 d . . . . .
F4 F 0.5044(3) 0.45289(12) 0.7210(3) 0.0324(7) Uani 1 1 d . . . . .
O13 O 0.9464(4) 0.07207(14) 0.8168(3) 0.0287(8) Uani 1 1 d . . . . .
O14 O 0.8778(4) 0.08838(15) 1.0058(3) 0.0351(9) Uani 1 1 d . . . . .
C18 C 0.8794(5) 0.09748(19) 0.8920(4) 0.0220(10) Uani 1 1 d . . . . .
C19 C 0.7855(5) 0.1485(2) 0.8370(4) 0.0221(10) Uani 1 1 d . . . . .
C20 C 0.8405(5) 0.1948(2) 0.7724(4) 0.0218(9) Uani 1 1 d . . . . .
C21 C 0.7566(5) 0.2405(2) 0.7206(4) 0.0231(10) Uani 1 1 d . . . . .
C22 C 0.6117(5) 0.2424(2) 0.7296(4) 0.0228(10) Uani 1 1 d . . . . .
C23 C 0.5564(5) 0.1957(2) 0.7912(5) 0.0255(10) Uani 1 1 d . . . . .
C24 C 0.6408(5) 0.1498(2) 0.8442(5) 0.0259(10) Uani 1 1 d . . . . .
F5 F 0.9800(3) 0.19632(12) 0.7634(3) 0.0290(6) Uani 1 1 d . . . . .
F6 F 0.8150(3) 0.28345(12) 0.6567(3) 0.0328(7) Uani 1 1 d . . . . .
F7 F 0.4165(3) 0.19476(14) 0.8023(3) 0.0375(7) Uani 1 1 d . . . . .
F8 F 0.5797(3) 0.10573(14) 0.9008(3) 0.0401(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.371(4) . yes
Cd1 N2 2.326(4) . yes
Cd1 O11 2.251(3) . yes
Cd1 O12 2.348(3) 3_566 yes
Cd1 O13 2.276(3) 4_465 yes
Cd1 O14 2.273(3) 2_656 yes
N1 C1 1.331(6) . ?
N1 C5 1.347(6) . ?
N2 C6 1.340(6) . ?
N2 C10 1.338(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 C6 1.496(6) . ?
C6 C7 1.391(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.362(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9500 . ?
O11 C11 1.230(6) . ?
O12 C11 1.250(6) . ?
C11 C12 1.531(6) . ?
C12 C13 1.387(6) . ?
C12 C17 1.379(6) . ?
C13 C14 1.372(6) . ?
C13 F1 1.345(5) . ?
C14 C15 1.385(6) . ?
C14 F2 1.348(5) . ?
C15 C16 1.389(6) . ?
C15 C22 1.485(6) . ?
C16 C17 1.378(6) . ?
C16 F3 1.344(5) . ?
C17 F4 1.340(5) . ?
O13 C18 1.232(6) . ?
O14 C18 1.245(6) . ?
C18 C19 1.526(6) . ?
C19 C20 1.392(7) . ?
C19 C24 1.386(7) . ?
C20 C21 1.376(6) . ?
C20 F5 1.341(5) . ?
C21 C22 1.392(7) . ?
C21 F6 1.347(5) . ?
C22 C23 1.381(7) . ?
C23 C24 1.386(7) . ?
C23 F7 1.350(5) . ?
C24 F8 1.336(5) . ?

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 N1 69.63(14) . . ?
N2 Cd1 O12 78.35(13) . 3_566 ?
O11 Cd1 N1 80.82(13) . . ?
O11 Cd1 N2 139.23(14) . . ?
O11 Cd1 O12 141.76(13) . 3_566 ?
O11 Cd1 O13 85.77(13) . 4_465 ?
O11 Cd1 O14 89.51(14) . 2_656 ?
O12 Cd1 N1 130.97(13) 3_566 . ?
O13 Cd1 N1 87.51(13) 4_465 . ?
O13 Cd1 N2 119.18(13) 4_465 . ?
O13 Cd1 O12 76.64(13) 4_465 3_566 ?
O14 Cd1 N1 127.47(14) 2_656 . ?
O14 Cd1 N2 86.98(13) 2_656 . ?
O14 Cd1 O12 85.22(14) 2_656 3_566 ?
O14 Cd1 O13 143.42(13) 2_656 4_465 ?
C1 N1 Cd1 123.1(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Cd1 117.9(3) . . ?
C6 N2 Cd1 119.1(3) . . ?
C10 N2 Cd1 121.3(3) . . ?
C10 N2 C6 119.1(4) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.8(4) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C6 C5 116.5(4) . . ?
N2 C6 C7 121.7(4) . . ?
C7 C6 C5 121.9(4) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(5) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.4(5) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C11 O11 Cd1 121.4(3) . . ?
C11 O12 Cd1 138.5(3) . 3_566 ?
O11 C11 O12 129.2(4) . . ?
O11 C11 C12 116.0(4) . . ?
O12 C11 C12 114.8(4) . . ?
C13 C12 C11 120.4(4) . . ?
C17 C12 C11 122.6(4) . . ?
C17 C12 C13 116.9(4) . . ?
C14 C13 C12 121.7(4) . . ?
F1 C13 C12 119.6(4) . . ?
F1 C13 C14 118.7(4) . . ?
C13 C14 C15 121.9(4) . . ?
F2 C14 C13 119.2(4) . . ?
F2 C14 C15 119.0(4) . . ?
C14 C15 C16 116.1(4) . . ?
C14 C15 C22 122.6(4) . . ?
C16 C15 C22 121.3(4) . . ?
C17 C16 C15 122.1(4) . . ?
F3 C16 C15 119.2(4) . . ?
F3 C16 C17 118.6(4) . . ?
C16 C17 C12 121.3(4) . . ?
F4 C17 C12 119.7(4) . . ?
F4 C17 C16 119.0(4) . . ?
C18 O13 Cd1 125.8(3) . 4_666 ?
C18 O14 Cd1 139.2(3) . 2_646 ?
O13 C18 O14 130.1(4) . . ?
O13 C18 C19 114.8(4) . . ?
O14 C18 C19 115.1(4) . . ?
C20 C19 C18 121.2(4) . . ?
C24 C19 C18 121.9(4) . . ?
C24 C19 C20 116.8(4) . . ?
C21 C20 C19 121.8(4) . . ?
F5 C20 C19 119.6(4) . . ?
F5 C20 C21 118.5(4) . . ?
C20 C21 C22 121.4(4) . . ?
F6 C21 C20 119.2(4) . . ?
F6 C21 C22 119.3(4) . . ?
C21 C22 C15 121.6(4) . . ?
C23 C22 C15 121.6(4) . . ?
C23 C22 C21 116.8(4) . . ?
C22 C23 C24 121.9(4) . . ?
F7 C23 C22 119.7(4) . . ?
F7 C23 C24 118.4(4) . . ?
C23 C24 C19 121.2(4) . . ?
F8 C24 C19 120.1(4) . . ?
F8 C24 C23 118.6(4) . . ?

_refine_diff_density_max         1.603
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_gv73_sq
_database_code_depnum_ccdc_archive 'CCDC 2487553'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H24 Cd2 F16 N4 O10'
_chemical_formula_weight         1369.53

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   30.7327(2)
_cell_length_b                   30.7327(2)
_cell_length_c                   20.4403(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19305.8(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    35715
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      28.59

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             10752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            64566
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         28.857
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21862
_reflns_number_gt                20477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+5.3353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.344(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         21862
_refine_ls_number_parameters     1406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.01767(2) 0.72413(2) 0.44842(2) 0.01417(5) Uani 1 1 d . . . . .
Cd2 Cd 0.00782(2) 0.22317(2) 0.27306(2) 0.01425(5) Uani 1 1 d . . . . .
Cd3 Cd 0.52192(2) 0.76539(2) 0.47856(2) 0.01440(5) Uani 1 1 d . . . . .
Cd4 Cd 0.51190(2) 0.26365(2) 0.29730(2) 0.01429(5) Uani 1 1 d . . . . .
N11 N -0.02979(9) 0.72000(9) 0.53666(13) 0.0205(6) Uani 1 1 d . . . . .
N12 N 0.05380(10) 0.69593(10) 0.54105(14) 0.0230(6) Uani 1 1 d . . . . .
C10 C -0.07111(12) 0.73303(13) 0.53292(18) 0.0278(8) Uani 1 1 d . . . . .
H10 H -0.080427 0.747682 0.494471 0.033 Uiso 1 1 calc R U . . .
C11 C -0.10070(13) 0.72629(15) 0.58188(19) 0.0351(10) Uani 1 1 d . . . . .
H11 H -0.129752 0.736526 0.577961 0.042 Uiso 1 1 calc R U . . .
C12 C -0.08725(14) 0.70423(15) 0.63715(19) 0.0378(11) Uani 1 1 d . . . . .
H12 H -0.107054 0.698702 0.671856 0.045 Uiso 1 1 calc R U . . .
C13 C -0.04526(13) 0.69051(14) 0.64119(18) 0.0312(9) Uani 1 1 d . . . . .
H13 H -0.035670 0.674820 0.678551 0.037 Uiso 1 1 calc R U . . .
C14 C -0.01669(12) 0.69937(11) 0.59115(15) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.03045(12) 0.68745(11) 0.59432(16) 0.0195(8) Uani 1 1 d . . . . .
C16 C 0.04896(14) 0.66972(12) 0.65006(17) 0.0278(9) Uani 1 1 d . . . . .
H16 H 0.031830 0.664388 0.687915 0.033 Uiso 1 1 calc R U . . .
C17 C 0.09312(15) 0.65987(13) 0.64946(18) 0.0344(10) Uani 1 1 d . . . . .
H17 H 0.106699 0.647861 0.687111 0.041 Uiso 1 1 calc R U . . .
C18 C 0.11663(14) 0.66764(15) 0.59431(19) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.146737 0.660735 0.592501 0.043 Uiso 1 1 calc R U . . .
C19 C 0.09587(13) 0.68574(14) 0.54113(19) 0.0338(9) Uani 1 1 d . . . . .
H19 H 0.112384 0.691205 0.502708 0.041 Uiso 1 1 calc R U . . .
N21 N -0.03911(9) 0.21558(9) 0.18393(13) 0.0184(6) Uani 1 1 d . . . . .
N22 N 0.04497(10) 0.19209(10) 0.18322(14) 0.0229(7) Uani 1 1 d . . . . .
C20 C -0.08067(12) 0.22771(13) 0.18617(17) 0.0265(8) Uani 1 1 d . . . . .
H20 H -0.090977 0.242006 0.224358 0.032 Uiso 1 1 calc R U . . .
C21 C -0.10929(12) 0.22048(14) 0.13579(19) 0.0336(10) Uani 1 1 d . . . . .
H21 H -0.138699 0.229795 0.138823 0.040 Uiso 1 1 calc R U . . .
C22 C -0.09434(14) 0.19934(15) 0.08057(19) 0.0372(10) Uani 1 1 d . . . . .
H22 H -0.113461 0.193474 0.045130 0.045 Uiso 1 1 calc R U . . .
C23 C -0.05192(13) 0.18703(13) 0.07761(17) 0.0292(9) Uani 1 1 d . . . . .
H23 H -0.041165 0.172529 0.039884 0.035 Uiso 1 1 calc R U . . .
C24 C -0.02430(12) 0.19567(11) 0.12979(15) 0.0187(7) Uani 1 1 d . . . . .
C25 C 0.02228(12) 0.18348(11) 0.12915(16) 0.0198(7) Uani 1 1 d . . . . .
C26 C 0.04146(15) 0.16447(14) 0.0746(2) 0.0351(10) Uani 1 1 d . . . . .
H26 H 0.025095 0.159221 0.035954 0.042 Uiso 1 1 calc R U . . .
C27 C 0.08498(16) 0.15342(16) 0.0781(2) 0.0449(12) Uani 1 1 d . . . . .
H27 H 0.098896 0.140225 0.041598 0.054 Uiso 1 1 calc R U . . .
C28 C 0.10792(14) 0.16146(14) 0.1338(2) 0.0382(11) Uani 1 1 d . . . . .
H28 H 0.137775 0.153694 0.136828 0.046 Uiso 1 1 calc R U . . .
C29 C 0.08719(13) 0.18091(14) 0.1852(2) 0.0325(9) Uani 1 1 d . . . . .
H29 H 0.103290 0.186742 0.223943 0.039 Uiso 1 1 calc R U . . .
N31 N 0.53043(9) 0.80075(9) 0.57845(13) 0.0197(6) Uani 1 1 d . . . . .
N32 N 0.55340(10) 0.71805(9) 0.55620(14) 0.0211(6) Uani 1 1 d . . . . .
C30 C 0.51781(13) 0.84208(12) 0.58706(18) 0.0253(8) Uani 1 1 d . . . . .
H30 H 0.500537 0.855561 0.554287 0.030 Uiso 1 1 calc R U . . .
C31 C 0.52899(14) 0.86563(12) 0.64167(18) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.519515 0.894868 0.646615 0.036 Uiso 1 1 calc R U . . .
C32 C 0.55389(14) 0.84637(13) 0.68861(18) 0.0325(9) Uani 1 1 d . . . . .
H32 H 0.562423 0.862239 0.726373 0.039 Uiso 1 1 calc R U . . .
C33 C 0.56665(12) 0.80351(12) 0.68083(16) 0.0249(8) Uani 1 1 d . . . . .
H33 H 0.583636 0.789428 0.713373 0.030 Uiso 1 1 calc R U . . .
C34 C 0.55422(11) 0.78154(11) 0.62479(15) 0.0185(7) Uani 1 1 d . . . . .
C35 C 0.56606(11) 0.73519(11) 0.61338(16) 0.0187(7) Uani 1 1 d . . . . .
C36 C 0.58846(13) 0.71115(13) 0.65929(17) 0.0270(9) Uani 1 1 d . . . . .
H36 H 0.596672 0.723823 0.699843 0.032 Uiso 1 1 calc R U . . .
C37 C 0.59879(14) 0.66833(14) 0.64550(19) 0.0346(10) Uani 1 1 d . . . . .
H37 H 0.613916 0.651123 0.676702 0.042 Uiso 1 1 calc R U . . .
C38 C 0.58704(14) 0.65104(13) 0.5865(2) 0.0357(10) Uani 1 1 d . . . . .
H38 H 0.594665 0.622016 0.575403 0.043 Uiso 1 1 calc R U . . .
C39 C 0.56391(13) 0.67659(12) 0.54365(18) 0.0303(9) Uani 1 1 d . . . . .
H39 H 0.554967 0.664253 0.503216 0.036 Uiso 1 1 calc R U . . .
N41 N 0.52373(9) 0.29392(9) 0.19554(13) 0.0197(6) Uani 1 1 d . . . . .
N42 N 0.54697(9) 0.21173(9) 0.22613(13) 0.0200(6) Uani 1 1 d . . . . .
C40 C 0.51276(13) 0.33520(12) 0.18340(17) 0.0261(8) Uani 1 1 d . . . . .
H40 H 0.495050 0.350218 0.214090 0.031 Uiso 1 1 calc R U . . .
C41 C 0.52622(16) 0.35667(14) 0.1281(2) 0.0387(11) Uani 1 1 d . . . . .
H41 H 0.517357 0.385827 0.120295 0.046 Uiso 1 1 calc R U . . .
C42 C 0.55227(15) 0.33589(13) 0.08459(19) 0.0367(10) Uani 1 1 d . . . . .
H42 H 0.562412 0.350539 0.046617 0.044 Uiso 1 1 calc R U . . .
C43 C 0.56393(13) 0.29294(13) 0.09625(17) 0.0269(9) Uani 1 1 d . . . . .
H43 H 0.581913 0.277688 0.066193 0.032 Uiso 1 1 calc R U . . .
C44 C 0.54899(11) 0.27279(12) 0.15218(16) 0.0193(7) Uani 1 1 d . . . . .
C45 C 0.55991(11) 0.22663(11) 0.16752(16) 0.0182(7) Uani 1 1 d . . . . .
C46 C 0.58245(12) 0.20067(12) 0.12381(17) 0.0260(8) Uani 1 1 d . . . . .
H46 H 0.590955 0.211909 0.082451 0.031 Uiso 1 1 calc R U . . .
C47 C 0.59247(13) 0.15849(13) 0.14059(18) 0.0296(9) Uani 1 1 d . . . . .
H47 H 0.607876 0.140218 0.111111 0.036 Uiso 1 1 calc R U . . .
C48 C 0.57960(13) 0.14319(13) 0.20149(19) 0.0298(9) Uani 1 1 d . . . . .
H48 H 0.586416 0.114416 0.215017 0.036 Uiso 1 1 calc R U . . .
C49 C 0.55679(13) 0.17071(12) 0.24156(18) 0.0285(9) Uani 1 1 d . . . . .
H49 H 0.547417 0.159939 0.282779 0.034 Uiso 1 1 calc R U . . .
O11 O 0.01947(9) 0.65441(8) 0.41684(12) 0.0276(6) Uani 1 1 d . . . . .
O12 O 0.02219(9) 0.66455(8) 0.30870(12) 0.0263(6) Uani 1 1 d . . . . .
O13 O 0.00696(8) 0.29562(7) 0.27687(11) 0.0218(5) Uani 1 1 d . . . . .
O14 O 0.01484(9) 0.29613(8) 0.38542(11) 0.0253(6) Uani 1 1 d . . . . .
C101 C 0.02075(11) 0.64236(11) 0.35913(17) 0.0183(7) Uani 1 1 d . . . . .
C102 C 0.02056(12) 0.59347(11) 0.34969(16) 0.0184(7) Uani 1 1 d . . . . .
C103 C 0.05200(11) 0.56780(11) 0.37811(17) 0.0195(7) Uani 1 1 d . . . . .
C104 C 0.05107(11) 0.52321(11) 0.37420(17) 0.0211(7) Uani 1 1 d . . . . .
C105 C 0.01855(11) 0.50201(11) 0.33934(16) 0.0189(7) Uani 1 1 d . . . . .
C106 C -0.01200(11) 0.52804(11) 0.30879(16) 0.0185(7) Uani 1 1 d . . . . .
C107 C -0.01108(11) 0.57231(11) 0.31392(16) 0.0185(7) Uani 1 1 d . . . . .
C108 C 0.01092(11) 0.31325(10) 0.33158(16) 0.0176(7) Uani 1 1 d . . . . .
C109 C 0.01209(11) 0.36252(11) 0.33111(16) 0.0179(7) Uani 1 1 d . . . . .
C110 C 0.04734(12) 0.38508(11) 0.30655(16) 0.0191(7) Uani 1 1 d . . . . .
C111 C 0.04987(12) 0.42932(11) 0.30978(17) 0.0214(8) Uani 1 1 d . . . . .
C112 C 0.01634(12) 0.45409(10) 0.33633(16) 0.0189(7) Uani 1 1 d . . . . .
C113 C -0.01938(12) 0.43147(11) 0.35992(16) 0.0204(7) Uani 1 1 d . . . . .
C114 C -0.02102(12) 0.38700(11) 0.35835(17) 0.0199(7) Uani 1 1 d . . . . .
F11 F 0.08513(7) 0.58621(6) 0.41086(10) 0.0264(5) Uani 1 1 d . . . . .
F12 F 0.08154(7) 0.49997(7) 0.40493(11) 0.0301(5) Uani 1 1 d . . . . .
F13 F -0.04350(7) 0.50904(6) 0.27289(10) 0.0250(5) Uani 1 1 d . . . . .
F14 F -0.04258(7) 0.59543(6) 0.28439(10) 0.0270(5) Uani 1 1 d . . . . .
F15 F 0.08032(7) 0.36262(6) 0.27992(10) 0.0264(5) Uani 1 1 d . . . . .
F16 F 0.08506(7) 0.44971(6) 0.28621(10) 0.0295(5) Uani 1 1 d . . . . .
F17 F -0.05233(7) 0.45350(7) 0.38714(10) 0.0266(5) Uani 1 1 d . . . . .
F18 F -0.05601(7) 0.36675(7) 0.38363(11) 0.0288(5) Uani 1 1 d . . . . .
O21 O -0.00036(9) 0.15656(8) 0.31059(12) 0.0304(6) Uani 1 1 d . . . . .
O22 O -0.00135(9) 0.16469(8) 0.41912(12) 0.0254(6) Uani 1 1 d . . . . .
O23 O 0.00601(8) -0.20361(7) 0.43869(11) 0.0221(5) Uani 1 1 d . . . . .
O24 O 0.01106(9) -0.20232(7) 0.32868(11) 0.0242(6) Uani 1 1 d . . . . .
C201 C -0.00166(11) 0.14365(11) 0.36794(17) 0.0189(7) Uani 1 1 d . . . . .
C202 C -0.00320(12) 0.09432(11) 0.37332(16) 0.0192(7) Uani 1 1 d . . . . .
C203 C 0.02665(12) 0.06941(11) 0.33921(16) 0.0190(7) Uani 1 1 d . . . . .
C204 C 0.02476(12) 0.02483(11) 0.33992(16) 0.0198(7) Uani 1 1 d . . . . .
C205 C -0.00643(12) 0.00277(11) 0.37642(17) 0.0204(7) Uani 1 1 d . . . . .
C206 C -0.03647(12) 0.02764(12) 0.40933(17) 0.0232(8) Uani 1 1 d . . . . .
C207 C -0.03464(12) 0.07269(11) 0.40801(17) 0.0207(8) Uani 1 1 d . . . . .
C208 C 0.00638(11) -0.18570(10) 0.38329(16) 0.0180(7) Uani 1 1 d . . . . .
C209 C 0.00139(11) -0.13675(10) 0.38383(15) 0.0161(7) Uani 1 1 d . . . . .
C210 C 0.03347(11) -0.11033(11) 0.40959(17) 0.0197(7) Uani 1 1 d . . . . .
C211 C 0.03084(12) -0.06596(11) 0.40703(17) 0.0210(8) Uani 1 1 d . . . . .
C212 C -0.00513(12) -0.04528(11) 0.38004(16) 0.0201(7) Uani 1 1 d . . . . .
C213 C -0.03748(12) -0.07147(11) 0.35504(17) 0.0202(8) Uani 1 1 d . . . . .
C214 C -0.03420(12) -0.11611(11) 0.35648(16) 0.0201(8) Uani 1 1 d . . . . .
F21 F 0.05900(7) 0.08834(6) 0.30609(10) 0.0268(5) Uani 1 1 d . . . . .
F22 F 0.05360(7) 0.00210(6) 0.30460(10) 0.0251(5) Uani 1 1 d . . . . .
F23 F -0.06744(7) 0.00815(7) 0.44478(11) 0.0329(5) Uani 1 1 d . . . . .
F24 F -0.06574(7) 0.09477(7) 0.43985(11) 0.0307(5) Uani 1 1 d . . . . .
F25 F 0.06903(7) -0.12866(7) 0.43643(11) 0.0290(5) Uani 1 1 d . . . . .
F26 F 0.06324(7) -0.04201(7) 0.43173(11) 0.0304(5) Uani 1 1 d . . . . .
F27 F -0.07246(7) -0.05302(7) 0.32813(11) 0.0323(5) Uani 1 1 d . . . . .
F28 F -0.06625(7) -0.13992(7) 0.33004(11) 0.0304(5) Uani 1 1 d . . . . .
O31 O 0.44834(7) 0.76997(8) 0.47361(11) 0.0219(5) Uani 1 1 d . . . . .
O32 O 0.45391(7) 0.77689(8) 0.36474(11) 0.0218(5) Uani 1 1 d . . . . .
O33 O 0.08621(8) 0.73954(9) 0.41418(13) 0.0296(6) Uani 1 1 d . . . . .
O34 O 0.09238(8) 0.73462(9) 0.30543(13) 0.0296(6) Uani 1 1 d . . . . .
C301 C 0.43359(10) 0.77278(11) 0.41668(16) 0.0169(7) Uani 1 1 d . . . . .
C302 C 0.38431(11) 0.77029(12) 0.40929(16) 0.0193(7) Uani 1 1 d . . . . .
C303 C 0.35589(11) 0.79995(12) 0.43680(16) 0.0207(8) Uani 1 1 d . . . . .
C304 C 0.31190(11) 0.79714(12) 0.42758(17) 0.0218(8) Uani 1 1 d . . . . .
C305 C 0.29337(11) 0.76476(12) 0.39049(18) 0.0220(8) Uani 1 1 d . . . . .
C306 C 0.32164(11) 0.73529(12) 0.36258(17) 0.0221(8) Uani 1 1 d . . . . .
C307 C 0.36601(11) 0.73796(12) 0.37148(16) 0.0194(7) Uani 1 1 d . . . . .
C308 C 0.10645(11) 0.73941(12) 0.36173(19) 0.0224(8) Uani 1 1 d . . . . .
C309 C 0.15533(11) 0.74628(12) 0.36775(17) 0.0197(8) Uani 1 1 d . . . . .
C310 C 0.17547(12) 0.78263(13) 0.34316(19) 0.0253(8) Uani 1 1 d . . . . .
C311 C 0.21973(12) 0.78917(12) 0.35068(19) 0.0252(8) Uani 1 1 d . . . . .
C312 C 0.24557(11) 0.75950(12) 0.38247(18) 0.0224(8) Uani 1 1 d . . . . .
C313 C 0.22507(11) 0.72262(12) 0.40623(18) 0.0230(8) Uani 1 1 d . . . . .
C314 C 0.18131(11) 0.71637(12) 0.39917(18) 0.0227(8) Uani 1 1 d . . . . .
F31 F 0.37173(7) 0.83204(7) 0.47449(11) 0.0304(5) Uani 1 1 d . . . . .
F32 F 0.28594(7) 0.82659(7) 0.45701(11) 0.0318(5) Uani 1 1 d . . . . .
F33 F 0.30568(7) 0.70291(7) 0.32475(11) 0.0302(5) Uani 1 1 d . . . . .
F34 F 0.39104(6) 0.70750(7) 0.34331(10) 0.0262(5) Uani 1 1 d . . . . .
F35 F 0.15210(7) 0.81291(7) 0.31211(12) 0.0378(6) Uani 1 1 d . . . . .
F36 F 0.23783(7) 0.82497(8) 0.32508(12) 0.0392(6) Uani 1 1 d . . . . .
F37 F 0.24858(7) 0.69225(7) 0.43796(11) 0.0335(5) Uani 1 1 d . . . . .
F38 F 0.16375(7) 0.67967(7) 0.42290(12) 0.0315(5) Uani 1 1 d . . . . .
O41 O 0.44057(7) 0.25576(8) 0.30775(11) 0.0206(5) Uani 1 1 d . . . . .
O42 O 0.44258(8) 0.26575(8) 0.41650(11) 0.0235(5) Uani 1 1 d . . . . .
O43 O 0.07754(8) 0.22865(9) 0.31376(12) 0.0301(6) Uani 1 1 d . . . . .
O44 O 0.08003(8) 0.22052(8) 0.42243(13) 0.0259(6) Uani 1 1 d . . . . .
C401 C 0.42447(10) 0.25888(11) 0.36382(16) 0.0177(7) Uani 1 1 d . . . . .
C402 C 0.37512(10) 0.25280(11) 0.36605(16) 0.0167(7) Uani 1 1 d . . . . .
C403 C 0.35613(11) 0.22032(12) 0.40267(17) 0.0203(7) Uani 1 1 d . . . . .
C404 C 0.31177(11) 0.21459(12) 0.40383(17) 0.0209(8) Uani 1 1 d . . . . .
C405 C 0.28456(10) 0.24127(12) 0.36915(17) 0.0192(7) Uani 1 1 d . . . . .
C406 C 0.30323(11) 0.27415(12) 0.33272(17) 0.0202(7) Uani 1 1 d . . . . .
C407 C 0.34761(11) 0.27982(12) 0.33150(16) 0.0184(7) Uani 1 1 d . . . . .
C408 C 0.09591(11) 0.22538(11) 0.36733(18) 0.0195(7) Uani 1 1 d . . . . .
C409 C 0.14540(10) 0.22860(11) 0.36703(17) 0.0186(7) Uani 1 1 d . . . . .
C410 C 0.17150(11) 0.19802(12) 0.33799(18) 0.0225(8) Uani 1 1 d . . . . .
C411 C 0.21623(11) 0.20141(12) 0.33984(18) 0.0212(8) Uani 1 1 d . . . . .
C412 C 0.23634(11) 0.23588(12) 0.36969(17) 0.0207(7) Uani 1 1 d . . . . .
C413 C 0.20989(11) 0.26622(12) 0.39976(17) 0.0211(7) Uani 1 1 d . . . . .
C414 C 0.16555(11) 0.26252(12) 0.39849(17) 0.0200(7) Uani 1 1 d . . . . .
F41 F 0.38118(7) 0.19305(7) 0.43767(10) 0.0301(5) Uani 1 1 d . . . . .
F42 F 0.29491(7) 0.18214(7) 0.43989(11) 0.0302(5) Uani 1 1 d . . . . .
F43 F 0.27795(6) 0.30092(7) 0.29756(10) 0.0256(5) Uani 1 1 d . . . . .
F44 F 0.36391(6) 0.31261(7) 0.29562(10) 0.0255(5) Uani 1 1 d . . . . .
F45 F 0.15385(7) 0.16330(7) 0.30791(12) 0.0340(6) Uani 1 1 d . . . . .
F46 F 0.24041(7) 0.17074(7) 0.30993(11) 0.0324(5) Uani 1 1 d . . . . .
F47 F 0.22821(7) 0.30061(7) 0.43048(11) 0.0306(5) Uani 1 1 d . . . . .
F48 F 0.14153(6) 0.29349(7) 0.42769(10) 0.0266(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N11 2.323(3) . ?
Cd1 N12 2.360(3) . ?
Cd1 O11 2.238(2) . ?
Cd1 O23 2.258(2) 1_565 ?
Cd1 O32 2.347(2) 6_465 ?
Cd1 O33 2.270(2) . ?
Cd2 N21 2.335(3) . ?
Cd2 N22 2.364(3) . ?
Cd2 O13 2.228(2) . ?
Cd2 O21 2.201(2) . ?
Cd2 O42 2.380(2) 6_455 ?
Cd2 O43 2.305(2) . ?
Cd3 N31 2.328(3) . ?
Cd3 N32 2.360(3) . ?
Cd3 O12 2.284(2) 6_565 ?
Cd3 O24 2.288(2) 6 ?
Cd3 O31 2.268(2) . ?
Cd3 O34 2.274(2) 6_565 ?
Cd4 N41 2.308(3) . ?
Cd4 N42 2.413(3) . ?
Cd4 O14 2.297(2) 6 ?
Cd4 O22 2.343(2) 6 ?
Cd4 O41 2.216(2) . ?
Cd4 O44 2.237(2) 6 ?
N11 C10 1.334(4) . ?
N11 C14 1.343(4) . ?
N12 C15 1.330(4) . ?
N12 C19 1.330(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 C15 1.496(5) . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
N21 C20 1.331(4) . ?
N21 C24 1.344(4) . ?
N22 C25 1.333(4) . ?
N22 C29 1.343(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 C25 1.480(5) . ?
C25 C26 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(6) . ?
C29 H29 0.9500 . ?
N31 C30 1.339(4) . ?
N31 C34 1.334(4) . ?
N32 C35 1.340(4) . ?
N32 C39 1.339(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.363(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 C35 1.489(5) . ?
C35 C36 1.378(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.366(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(5) . ?
C39 H39 0.9500 . ?
N41 C40 1.336(4) . ?
N41 C44 1.345(4) . ?
N42 C45 1.343(4) . ?
N42 C49 1.334(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.356(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(5) . ?
C44 C45 1.491(5) . ?
C45 C46 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(5) . ?
C49 H49 0.9500 . ?
O11 C101 1.237(4) . ?
O12 C101 1.237(4) . ?
O13 C108 1.249(4) . ?
O14 C108 1.226(4) . ?
C101 C102 1.515(4) . ?
C102 C103 1.376(5) . ?
C102 C107 1.380(5) . ?
C103 C104 1.373(5) . ?
C103 F11 1.344(4) . ?
C104 C105 1.390(5) . ?
C104 F12 1.335(4) . ?
C105 C106 1.383(5) . ?
C105 C112 1.475(4) . ?
C106 C107 1.365(5) . ?
C106 F13 1.348(4) . ?
C107 F14 1.344(4) . ?
C108 C109 1.515(4) . ?
C109 C110 1.381(5) . ?
C109 C114 1.382(5) . ?
C110 C111 1.364(5) . ?
C110 F15 1.342(4) . ?
C111 C112 1.391(5) . ?
C111 F16 1.340(4) . ?
C112 C113 1.386(5) . ?
C113 C114 1.368(5) . ?
C113 F17 1.339(4) . ?
C114 F18 1.346(4) . ?
O21 C201 1.238(4) . ?
O22 C201 1.230(4) . ?
O23 C208 1.259(4) . ?
O24 C208 1.236(4) . ?
C201 C202 1.521(5) . ?
C202 C203 1.383(5) . ?
C202 C207 1.371(5) . ?
C203 C204 1.371(5) . ?
C203 F21 1.336(4) . ?
C204 C205 1.391(5) . ?
C204 F22 1.340(4) . ?
C205 C206 1.375(5) . ?
C205 C212 1.479(5) . ?
C206 C207 1.386(5) . ?
C206 F23 1.338(4) . ?
C207 F24 1.341(4) . ?
C208 C209 1.512(4) . ?
C209 C210 1.381(5) . ?
C209 C214 1.383(5) . ?
C210 C211 1.367(5) . ?
C210 F25 1.346(4) . ?
C211 C212 1.389(5) . ?
C211 F26 1.337(4) . ?
C212 C213 1.377(5) . ?
C213 C214 1.376(5) . ?
C213 F27 1.334(4) . ?
C214 F28 1.341(4) . ?
O31 C301 1.252(4) . ?
O32 C301 1.238(4) . ?
O33 C308 1.239(4) . ?
O34 C308 1.238(4) . ?
C301 C302 1.524(4) . ?
C302 C303 1.382(5) . ?
C302 C307 1.379(5) . ?
C303 C304 1.368(5) . ?
C303 F31 1.343(4) . ?
C304 C305 1.374(5) . ?
C304 F32 1.348(4) . ?
C305 C306 1.379(5) . ?
C305 C312 1.487(5) . ?
C306 C307 1.378(5) . ?
C306 F33 1.352(4) . ?
C307 F34 1.341(4) . ?
C308 C309 1.522(5) . ?
C309 C310 1.372(5) . ?
C309 C314 1.376(5) . ?
C310 C311 1.384(5) . ?
C310 F35 1.336(4) . ?
C311 C312 1.373(5) . ?
C311 F36 1.339(4) . ?
C312 C313 1.385(5) . ?
C313 C314 1.366(5) . ?
C313 F37 1.347(4) . ?
C314 F38 1.341(4) . ?
O41 C401 1.252(4) . ?
O42 C401 1.230(4) . ?
O43 C408 1.236(4) . ?
O44 C408 1.237(4) . ?
C401 C402 1.529(4) . ?
C402 C403 1.377(5) . ?
C402 C407 1.379(5) . ?
C403 C404 1.375(5) . ?
C403 F41 1.344(4) . ?
C404 C405 1.369(5) . ?
C404 F42 1.344(4) . ?
C405 C406 1.380(5) . ?
C405 C412 1.491(4) . ?
C406 C407 1.375(5) . ?
C406 F43 1.340(4) . ?
C407 F44 1.343(4) . ?
C408 C409 1.524(4) . ?
C409 C410 1.371(5) . ?
C409 C414 1.372(5) . ?
C410 C411 1.379(5) . ?
C410 F45 1.346(4) . ?
C411 C412 1.370(5) . ?
C411 F46 1.347(4) . ?
C412 C413 1.382(5) . ?
C413 C414 1.368(5) . ?
C413 F47 1.352(4) . ?
C414 F48 1.344(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
N11 Cd1 N12 69.67(10) . . ?
N11 Cd1 O32 84.38(9) . 6_465 ?
O11 Cd1 N11 100.79(10) . . ?
O11 Cd1 N12 82.42(10) . . ?
O11 Cd1 O23 156.90(8) . 1_565 ?
O11 Cd1 O32 81.33(9) . 6_465 ?
O11 Cd1 O33 95.04(10) . . ?
O23 Cd1 N11 91.29(9) 1_565 . ?
O23 Cd1 N12 120.43(9) 1_565 . ?
O23 Cd1 O32 80.34(9) 1_565 6_465 ?
O23 Cd1 O33 85.12(10) 1_565 . ?
O32 Cd1 N12 146.03(9) 6_465 . ?
O33 Cd1 N11 146.47(10) . . ?
O33 Cd1 N12 83.53(10) . . ?
O33 Cd1 O32 127.45(8) . 6_465 ?
N21 Cd2 N22 69.62(10) . . ?
N21 Cd2 O42 84.20(9) . 6_455 ?
N22 Cd2 O42 150.23(9) . 6_455 ?
O13 Cd2 N21 96.87(9) . . ?
O13 Cd2 N22 115.90(9) . . ?
O13 Cd2 O42 80.14(9) . 6_455 ?
O13 Cd2 O43 85.73(10) . . ?
O21 Cd2 N21 96.23(10) . . ?
O21 Cd2 N22 87.14(10) . . ?
O21 Cd2 O13 156.36(9) . . ?
O21 Cd2 O42 81.71(9) . 6_455 ?
O21 Cd2 O43 92.77(10) . . ?
O43 Cd2 N21 149.66(9) . . ?
O43 Cd2 N22 82.01(10) . . ?
O43 Cd2 O42 125.84(8) . 6_455 ?
N31 Cd3 N32 69.63(10) . . ?
O12 Cd3 N31 81.49(9) 6_565 . ?
O12 Cd3 N32 143.50(10) 6_565 . ?
O12 Cd3 O24 128.94(8) 6_565 6 ?
O24 Cd3 N31 149.34(9) 6 . ?
O24 Cd3 N32 83.19(9) 6 . ?
O31 Cd3 N31 97.02(9) . . ?
O31 Cd3 N32 118.48(9) . . ?
O31 Cd3 O12 86.00(9) . 6_565 ?
O31 Cd3 O24 83.36(9) . 6 ?
O31 Cd3 O34 159.36(9) . 6_565 ?
O34 Cd3 N31 99.27(10) 6_565 . ?
O34 Cd3 N32 79.34(10) 6_565 . ?
O34 Cd3 O12 83.97(10) 6_565 6_565 ?
O34 Cd3 O24 89.01(10) 6_565 6 ?
N41 Cd4 N42 69.69(10) . . ?
N41 Cd4 O22 84.97(9) . 6 ?
O14 Cd4 N41 148.89(9) 6 . ?
O14 Cd4 N42 79.32(9) 6 . ?
O14 Cd4 O22 125.69(8) 6 6 ?
O22 Cd4 N42 151.15(9) 6 . ?
O41 Cd4 N41 106.66(9) . . ?
O41 Cd4 N42 115.31(9) . . ?
O41 Cd4 O14 83.90(9) . 6 ?
O41 Cd4 O22 84.41(9) . 6 ?
O41 Cd4 O44 157.40(9) . 6 ?
O44 Cd4 N41 90.81(10) 6 . ?
O44 Cd4 N42 83.83(10) 6 . ?
O44 Cd4 O14 88.38(9) 6 6 ?
O44 Cd4 O22 82.95(9) 6 6 ?
C10 N11 Cd1 122.5(2) . . ?
C10 N11 C14 118.3(3) . . ?
C14 N11 Cd1 118.8(2) . . ?
C15 N12 Cd1 118.4(2) . . ?
C15 N12 C19 118.5(3) . . ?
C19 N12 Cd1 123.0(2) . . ?
N11 C10 H10 118.5 . . ?
N11 C10 C11 123.1(4) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
N11 C14 C13 121.3(4) . . ?
N11 C14 C15 116.2(3) . . ?
C13 C14 C15 122.5(3) . . ?
N12 C15 C14 116.0(3) . . ?
N12 C15 C16 122.0(3) . . ?
C16 C15 C14 122.0(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
N12 C19 C18 123.1(4) . . ?
N12 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C20 N21 Cd2 122.5(2) . . ?
C20 N21 C24 118.7(3) . . ?
C24 N21 Cd2 118.6(2) . . ?
C25 N22 Cd2 118.1(2) . . ?
C25 N22 C29 118.7(3) . . ?
C29 N22 Cd2 123.1(2) . . ?
N21 C20 H20 118.5 . . ?
N21 C20 C21 122.9(3) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
N21 C24 C23 120.8(3) . . ?
N21 C24 C25 116.8(3) . . ?
C23 C24 C25 122.4(3) . . ?
N22 C25 C24 116.6(3) . . ?
N22 C25 C26 121.8(3) . . ?
C26 C25 C24 121.6(3) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 C25 118.2(4) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(4) . . ?
C29 C28 H28 120.6 . . ?
N22 C29 C28 122.6(4) . . ?
N22 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C30 N31 Cd3 121.7(2) . . ?
C34 N31 Cd3 118.5(2) . . ?
C34 N31 C30 119.0(3) . . ?
C35 N32 Cd3 117.6(2) . . ?
C39 N32 Cd3 123.8(2) . . ?
C39 N32 C35 118.1(3) . . ?
N31 C30 H30 118.9 . . ?
N31 C30 C31 122.3(4) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 118.9(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
N31 C34 C33 121.5(3) . . ?
N31 C34 C35 116.5(3) . . ?
C33 C34 C35 122.0(3) . . ?
N32 C35 C34 116.2(3) . . ?
N32 C35 C36 121.9(3) . . ?
C36 C35 C34 121.9(3) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(3) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.5(4) . . ?
C39 C38 H38 120.7 . . ?
N32 C39 C38 123.1(3) . . ?
N32 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C40 N41 Cd4 120.7(2) . . ?
C40 N41 C44 118.8(3) . . ?
C44 N41 Cd4 119.3(2) . . ?
C45 N42 Cd4 116.4(2) . . ?
C49 N42 Cd4 125.7(2) . . ?
C49 N42 C45 117.8(3) . . ?
N41 C40 H40 118.9 . . ?
N41 C40 C41 122.2(4) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(4) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.6 . . ?
N41 C44 C43 121.4(3) . . ?
N41 C44 C45 116.8(3) . . ?
C43 C44 C45 121.8(3) . . ?
N42 C45 C44 116.4(3) . . ?
N42 C45 C46 121.9(3) . . ?
C46 C45 C44 121.7(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 120.9 . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 H48 120.9 . . ?
N42 C49 C48 123.9(4) . . ?
N42 C49 H49 118.1 . . ?
C48 C49 H49 118.1 . . ?
C101 O11 Cd1 124.2(2) . . ?
C101 O12 Cd3 142.9(2) . 6_465 ?
C108 O13 Cd2 117.6(2) . . ?
C108 O14 Cd4 151.3(2) . 6_455 ?
O11 C101 C102 114.7(3) . . ?
O12 C101 O11 129.1(3) . . ?
O12 C101 C102 116.2(3) . . ?
C103 C102 C101 120.8(3) . . ?
C103 C102 C107 116.6(3) . . ?
C107 C102 C101 122.5(3) . . ?
C104 C103 C102 122.2(3) . . ?
F11 C103 C102 120.1(3) . . ?
F11 C103 C104 117.7(3) . . ?
C103 C104 C105 120.8(3) . . ?
F12 C104 C103 119.5(3) . . ?
F12 C104 C105 119.7(3) . . ?
C104 C105 C112 121.5(3) . . ?
C106 C105 C104 116.7(3) . . ?
C106 C105 C112 121.8(3) . . ?
C107 C106 C105 121.9(3) . . ?
F13 C106 C105 118.9(3) . . ?
F13 C106 C107 119.2(3) . . ?
C106 C107 C102 121.7(3) . . ?
F14 C107 C102 119.8(3) . . ?
F14 C107 C106 118.5(3) . . ?
O13 C108 C109 115.5(3) . . ?
O14 C108 O13 128.9(3) . . ?
O14 C108 C109 115.6(3) . . ?
C110 C109 C108 121.5(3) . . ?
C110 C109 C114 116.8(3) . . ?
C114 C109 C108 121.6(3) . . ?
C111 C110 C109 121.9(3) . . ?
F15 C110 C109 118.8(3) . . ?
F15 C110 C111 119.3(3) . . ?
C110 C111 C112 121.5(3) . . ?
F16 C111 C110 119.7(3) . . ?
F16 C111 C112 118.8(3) . . ?
C111 C112 C105 121.9(3) . . ?
C113 C112 C105 121.5(3) . . ?
C113 C112 C111 116.6(3) . . ?
C114 C113 C112 121.5(3) . . ?
F17 C113 C112 119.3(3) . . ?
F17 C113 C114 119.1(3) . . ?
C113 C114 C109 121.7(3) . . ?
F18 C114 C109 119.4(3) . . ?
F18 C114 C113 118.8(3) . . ?
C201 O21 Cd2 129.2(2) . . ?
C201 O22 Cd4 138.1(2) . 6_455 ?
C208 O23 Cd1 120.5(2) . 1_545 ?
C208 O24 Cd3 146.0(2) . 6_455 ?
O21 C201 C202 112.9(3) . . ?
O22 C201 O21 129.6(3) . . ?
O22 C201 C202 117.6(3) . . ?
C203 C202 C201 119.7(3) . . ?
C207 C202 C201 122.9(3) . . ?
C207 C202 C203 117.4(3) . . ?
C204 C203 C202 121.3(3) . . ?
F21 C203 C202 120.5(3) . . ?
F21 C203 C204 118.2(3) . . ?
C203 C204 C205 121.4(3) . . ?
F22 C204 C203 119.2(3) . . ?
F22 C204 C205 119.4(3) . . ?
C204 C205 C212 119.7(3) . . ?
C206 C205 C204 117.0(3) . . ?
C206 C205 C212 123.3(3) . . ?
C205 C206 C207 121.2(3) . . ?
F23 C206 C205 119.6(3) . . ?
F23 C206 C207 119.1(3) . . ?
C202 C207 C206 121.6(3) . . ?
F24 C207 C202 120.5(3) . . ?
F24 C207 C206 117.9(3) . . ?
O23 C208 C209 115.3(3) . . ?
O24 C208 O23 129.2(3) . . ?
O24 C208 C209 115.4(3) . . ?
C210 C209 C208 121.0(3) . . ?
C210 C209 C214 116.7(3) . . ?
C214 C209 C208 122.3(3) . . ?
C211 C210 C209 122.0(3) . . ?
F25 C210 C209 119.3(3) . . ?
F25 C210 C211 118.8(3) . . ?
C210 C211 C212 121.2(3) . . ?
F26 C211 C210 119.4(3) . . ?
F26 C211 C212 119.4(3) . . ?
C211 C212 C205 119.9(3) . . ?
C213 C212 C205 123.0(3) . . ?
C213 C212 C211 117.0(3) . . ?
C214 C213 C212 121.4(3) . . ?
F27 C213 C212 119.1(3) . . ?
F27 C213 C214 119.5(3) . . ?
C213 C214 C209 121.6(3) . . ?
F28 C214 C209 119.6(3) . . ?
F28 C214 C213 118.8(3) . . ?
C301 O31 Cd3 114.0(2) . . ?
C301 O32 Cd1 153.1(2) . 6_565 ?
C308 O33 Cd1 137.0(2) . . ?
C308 O34 Cd3 128.1(2) . 6_465 ?
O31 C301 C302 116.7(3) . . ?
O32 C301 O31 128.4(3) . . ?
O32 C301 C302 114.9(3) . . ?
C303 C302 C301 123.7(3) . . ?
C307 C302 C301 119.8(3) . . ?
C307 C302 C303 116.5(3) . . ?
C304 C303 C302 121.8(3) . . ?
F31 C303 C302 119.3(3) . . ?
F31 C303 C304 118.9(3) . . ?
C303 C304 C305 122.1(3) . . ?
F32 C304 C303 118.7(3) . . ?
F32 C304 C305 119.2(3) . . ?
C304 C305 C306 116.3(3) . . ?
C304 C305 C312 123.3(3) . . ?
C306 C305 C312 120.4(3) . . ?
C307 C306 C305 122.0(3) . . ?
F33 C306 C305 119.5(3) . . ?
F33 C306 C307 118.6(3) . . ?
C306 C307 C302 121.4(3) . . ?
F34 C307 C302 120.6(3) . . ?
F34 C307 C306 118.0(3) . . ?
O33 C308 C309 115.1(3) . . ?
O34 C308 O33 129.0(3) . . ?
O34 C308 C309 115.9(3) . . ?
C310 C309 C308 121.9(3) . . ?
C310 C309 C314 116.9(3) . . ?
C314 C309 C308 121.2(3) . . ?
C309 C310 C311 121.4(3) . . ?
F35 C310 C309 119.9(3) . . ?
F35 C310 C311 118.7(3) . . ?
C312 C311 C310 121.6(3) . . ?
F36 C311 C310 119.0(3) . . ?
F36 C311 C312 119.4(3) . . ?
C311 C312 C305 123.5(3) . . ?
C311 C312 C313 116.5(3) . . ?
C313 C312 C305 120.0(3) . . ?
C314 C313 C312 121.7(3) . . ?
F37 C313 C312 119.5(3) . . ?
F37 C313 C314 118.8(3) . . ?
C313 C314 C309 121.8(3) . . ?
F38 C314 C309 119.8(3) . . ?
F38 C314 C313 118.4(3) . . ?
C401 O41 Cd4 118.1(2) . . ?
C401 O42 Cd2 149.3(2) . 6 ?
C408 O43 Cd2 137.6(2) . . ?
C408 O44 Cd4 126.5(2) . 6_455 ?
O41 C401 C402 114.2(3) . . ?
O42 C401 O41 129.4(3) . . ?
O42 C401 C402 116.3(3) . . ?
C403 C402 C401 121.7(3) . . ?
C403 C402 C407 117.1(3) . . ?
C407 C402 C401 121.3(3) . . ?
C404 C403 C402 121.5(3) . . ?
F41 C403 C402 119.9(3) . . ?
F41 C403 C404 118.6(3) . . ?
C405 C404 C403 121.3(3) . . ?
F42 C404 C403 119.1(3) . . ?
F42 C404 C405 119.5(3) . . ?
C404 C405 C406 117.6(3) . . ?
C404 C405 C412 122.4(3) . . ?
C406 C405 C412 119.9(3) . . ?
C407 C406 C405 121.0(3) . . ?
F43 C406 C405 119.8(3) . . ?
F43 C406 C407 119.2(3) . . ?
C406 C407 C402 121.5(3) . . ?
F44 C407 C402 120.2(3) . . ?
F44 C407 C406 118.3(3) . . ?
O43 C408 O44 129.5(3) . . ?
O43 C408 C409 116.5(3) . . ?
O44 C408 C409 113.9(3) . . ?
C410 C409 C408 122.7(3) . . ?
C410 C409 C414 117.4(3) . . ?
C414 C409 C408 119.9(3) . . ?
C409 C410 C411 121.3(3) . . ?
F45 C410 C409 120.4(3) . . ?
F45 C410 C411 118.3(3) . . ?
C412 C411 C410 121.4(3) . . ?
F46 C411 C410 119.0(3) . . ?
F46 C411 C412 119.6(3) . . ?
C411 C412 C405 122.1(3) . . ?
C411 C412 C413 117.0(3) . . ?
C413 C412 C405 120.9(3) . . ?
C414 C413 C412 121.5(3) . . ?
F47 C413 C412 119.3(3) . . ?
F47 C413 C414 119.3(3) . . ?
C413 C414 C409 121.4(3) . . ?
F48 C414 C409 119.9(3) . . ?
F48 C414 C413 118.7(3) . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059



