# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_fxf-39
_database_code_depnum_ccdc_archive 'CCDC 2308927'
loop_
_audit_author_name
_audit_author_address
tsfxfei
;North China University of Science and Technology
China
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Cd Cl2 N4 O5'
_chemical_formula_sum            'C21 H17 Cd Cl2 N4 O5'
_chemical_formula_weight         588.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cl1 Cd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.2243(6)
_cell_length_b                   10.7673(7)
_cell_length_c                   11.6235(7)
_cell_angle_alpha                117.383(6)
_cell_angle_beta                 95.964(5)
_cell_angle_gamma                102.135(5)
_cell_volume                     1080.78(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8319
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1140
_cell_measurement_theta_min      2.2190
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30882
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00   0.00  368
  2  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00   0.00  368
  3  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00-115.39  368
  4  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  5  ω    -74.00 110.00   0.50    0.60    --   20.00  54.00  90.00  368
  6  ω    -74.00 100.00   0.50    0.60    --   20.00  54.00-145.68  348
  7  ω    -67.00 -33.00   0.50    0.60    --   20.00  54.00 -60.00   68
  8  ω      3.00  82.00   0.50    0.60    --   20.00  54.00 -60.00  158
  9  ω    -74.00  54.00   0.50    0.60    --   20.00  54.00  30.00  256
 10  ω     59.00 102.00   0.50    0.60    --   20.00  54.00  30.00   86
 11  ω    -32.00   1.00   0.50    0.60    --   20.00  54.00 -54.74   66
 12  ω    -46.00 -21.00   0.50    0.60    --   20.00  54.00-150.00   50
 13  ω    -73.00 110.00   0.50    0.60    --   20.00  54.00 150.00  366
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0648559000
_diffrn_orient_matrix_UB_12      -0.0228344000
_diffrn_orient_matrix_UB_13      0.0121703000
_diffrn_orient_matrix_UB_21      -0.0160392000
_diffrn_orient_matrix_UB_22      -0.0673251000
_diffrn_orient_matrix_UB_23      -0.0603868000
_diffrn_orient_matrix_UB_31      0.0292525000
_diffrn_orient_matrix_UB_32      -0.0310389000
_diffrn_orient_matrix_UB_33      0.0345630000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5443
_reflns_number_total             6274
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Rotating group:
 O5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C12(H12), C20(H20), C1(H1), C7(H7), C3(H3), C2(H2a)
3.d Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25016(2) 0.75441(2) 0.54543(2) 0.02422(7) Uani 1 1 d . . . . .
Cl1 Cl -0.21304(8) 0.44895(11) 0.15755(7) 0.0463(2) Uani 1 1 d . . . . .
Cl2 Cl -0.11183(11) 1.00178(12) 0.74226(9) 0.0565(2) Uani 1 1 d . . . . .
O5 O 0.1697(2) 0.5207(2) 0.5378(2) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.095334 0.468920 0.477722 0.051 Uiso 1 1 d R U . . .
O2 O 0.0364(2) 0.6629(3) 0.3706(2) 0.0424(6) Uani 1 1 d . . . . .
O3 O 0.1726(3) 0.8510(2) 0.7294(2) 0.0432(6) Uani 1 1 d . . . . .
N3 N 0.6356(2) 0.7873(3) 0.3885(2) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.2353(2) 0.6533(3) 0.3206(2) 0.0462(6) Uani 1 1 d . . . . .
N1 N 0.4647(2) 0.7349(3) 0.5957(2) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.7062(3) 1.0106(3) 0.4203(2) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.6458(2) 0.6500(3) 0.5803(3) 0.0302(5) Uani 1 1 d . . . . .
H2 H 0.708166 0.612656 0.546219 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1342(3) 0.5788(3) 0.0610(3) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.225963 0.632688 0.101025 0.037 Uiso 1 1 calc R U . . .
C17 C -0.0896(3) 0.4818(3) 0.0751(3) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.0472(3) 0.5620(3) 0.1399(2) 0.0271(5) Uani 1 1 d . . . . .
C6 C 0.6288(3) 0.6899(3) 0.7076(3) 0.0287(5) Uani 1 1 d . . . . .
C13 C 0.5144(3) 0.7422(3) 0.7165(3) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.4679(3) 0.7915(3) 0.8340(3) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.391330 0.826044 0.840552 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0803(3) 0.9105(3) 0.9977(3) 0.0362(7) Uani 1 1 d . . . . .
H20 H 0.134045 0.850499 0.996842 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5481(3) 0.6795(3) 0.5188(3) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.0317(3) 0.9096(3) 0.8811(3) 0.0318(6) Uani 1 1 d . . . . .
C21 C -0.0487(3) 0.9995(3) 0.8852(3) 0.0335(6) Uani 1 1 d . . . . .
C11 C 0.5379(3) 0.7881(3) 0.9407(3) 0.0350(6) Uani 1 1 d . . . . .
C1 C 0.7761(3) 0.8209(3) 0.4037(3) 0.0301(6) Uani 1 1 d . . . . .
H1 H 0.831199 0.761593 0.401616 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7001(3) 0.6850(4) 0.8131(3) 0.0371(7) Uani 1 1 d . . . . .
H7 H 0.776164 0.649768 0.805528 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5448(3) 0.6587(3) 0.3818(3) 0.0286(5) Uani 1 1 d . . . . .
H4A H 0.573763 0.573301 0.329285 0.034 Uiso 1 1 calc R U . . .
H4B H 0.451589 0.642203 0.338452 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1077(3) 0.6303(3) 0.2876(3) 0.0286(5) Uani 1 1 d . . . . .
C3 C 0.5987(3) 0.9050(3) 0.3999(3) 0.0284(5) Uani 1 1 d . . . . .
H3 H 0.508910 0.910614 0.394071 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6545(3) 0.7342(3) 0.9298(3) 0.0366(7) Uani 1 1 d . . . . .
C18 C 0.0659(3) 0.8060(4) 0.7546(3) 0.0387(7) Uani 1 1 d . . . . .
O4 O -0.0083(4) 0.6779(4) 0.6945(4) 0.1054(15) Uani 1 1 d . U . . .
C10 C 0.4906(4) 0.8417(4) 1.0685(3) 0.0495(9) Uani 1 1 d . . . . .
H10A H 0.562522 0.922652 1.139177 0.074 Uiso 1 1 calc R U . . .
H10B H 0.468429 0.764123 1.089156 0.074 Uiso 1 1 calc R U . . .
H10C H 0.410529 0.872510 1.059068 0.074 Uiso 1 1 calc R U . . .
C2 C 0.8175(3) 0.9578(4) 0.4224(3) 0.0336(6) Uani 1 1 d . . . . .
H2A H 0.907947 1.008988 0.434790 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7303(4) 0.7332(5) 1.0479(4) 0.0572(11) Uani 1 1 d . . . . .
H8A H 0.755556 0.829336 1.124373 0.086 Uiso 1 1 calc R U . . .
H8B H 0.811717 0.704559 1.028429 0.086 Uiso 1 1 calc R U . . .
H8C H 0.671934 0.665124 1.065938 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.435(2) . ?
Cd1 O2 2.492(2) . ?
Cd1 O3 2.222(2) . ?
Cd1 O1 2.296(2) . ?
Cd1 N1 2.289(2) . ?
Cd1 N4 2.306(2) 2_676 ?
Cd1 C14 2.735(3) . ?
Cl1 C17 1.735(3) . ?
Cl2 C21 1.732(3) . ?
O5 H5 0.8540 . ?
O2 C14 1.236(4) . ?
O3 C18 1.219(4) . ?
N3 C1 1.377(3) . ?
N3 C4 1.460(3) . ?
N3 C3 1.351(4) . ?
O1 C14 1.258(4) . ?
N1 C13 1.403(3) . ?
N1 C5 1.328(3) . ?
N4 C3 1.316(4) . ?
N4 C2 1.377(4) . ?
N2 H2 0.8600 . ?
N2 C6 1.380(4) . ?
N2 C5 1.343(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(3) 2_565 ?
C16 C15 1.386(4) . ?
C17 C15 1.395(4) . ?
C15 C14 1.516(3) . ?
C6 C13 1.395(4) . ?
C6 C7 1.387(4) . ?
C13 C12 1.395(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(4) . ?
C20 C21 1.381(4) 2_577 ?
C5 C4 1.498(4) . ?
C19 C21 1.384(5) . ?
C19 C18 1.513(4) . ?
C11 C9 1.424(5) . ?
C11 C10 1.501(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.383(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C9 C8 1.510(4) . ?
C18 O4 1.237(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C2 H2A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O2 84.83(8) . . ?
O5 Cd1 C14 89.70(8) . . ?
O2 Cd1 C14 26.84(8) . . ?
O3 Cd1 O5 86.83(8) . . ?
O3 Cd1 O2 101.10(9) . . ?
O3 Cd1 O1 154.66(10) . . ?
O3 Cd1 N1 109.93(9) . . ?
O3 Cd1 N4 82.04(9) . 2_676 ?
O3 Cd1 C14 127.80(9) . . ?
O1 Cd1 O5 94.80(9) . . ?
O1 Cd1 O2 54.06(8) . . ?
O1 Cd1 N4 93.38(10) . 2_676 ?
O1 Cd1 C14 27.22(8) . . ?
N1 Cd1 O5 84.50(8) . . ?
N1 Cd1 O2 146.47(8) . . ?
N1 Cd1 O1 95.38(8) . . ?
N1 Cd1 N4 103.44(8) . 2_676 ?
N1 Cd1 C14 121.53(8) . . ?
N4 Cd1 O5 168.02(8) 2_676 . ?
N4 Cd1 O2 92.92(9) 2_676 . ?
N4 Cd1 C14 93.59(9) 2_676 . ?
Cd1 O5 H5 109.5 . . ?
C14 O2 Cd1 87.61(17) . . ?
C18 O3 Cd1 130.2(2) . . ?
C1 N3 C4 126.9(2) . . ?
C3 N3 C1 107.3(2) . . ?
C3 N3 C4 125.3(2) . . ?
C14 O1 Cd1 96.21(17) . . ?
C13 N1 Cd1 121.31(17) . . ?
C5 N1 Cd1 131.41(18) . . ?
C5 N1 C13 104.9(2) . . ?
C3 N4 Cd1 137.3(2) . 2_676 ?
C3 N4 C2 105.6(2) . . ?
C2 N4 Cd1 117.08(19) . 2_676 ?
C6 N2 H2 125.8 . . ?
C5 N2 H2 125.8 . . ?
C5 N2 C6 108.3(2) . . ?
C17 C16 H16 118.8 2_565 . ?
C17 C16 C15 122.4(2) 2_565 . ?
C15 C16 H16 118.8 . . ?
C16 C17 Cl1 115.9(2) 2_565 . ?
C16 C17 C15 121.2(2) 2_565 . ?
C15 C17 Cl1 122.9(2) . . ?
C16 C15 C17 116.4(2) . . ?
C16 C15 C14 118.0(2) . . ?
C17 C15 C14 125.6(2) . . ?
N2 C6 C13 105.1(2) . . ?
N2 C6 C7 132.8(3) . . ?
C7 C6 C13 122.1(3) . . ?
C6 C13 N1 109.4(2) . . ?
C6 C13 C12 120.1(3) . . ?
C12 C13 N1 130.6(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 2_577 . ?
C21 C20 C19 120.0(3) 2_577 . ?
N1 C5 N2 112.3(2) . . ?
N1 C5 C4 126.2(2) . . ?
N2 C5 C4 121.4(2) . . ?
C20 C19 C18 118.0(3) . . ?
C21 C19 C20 118.7(3) . . ?
C21 C19 C18 123.2(3) . . ?
C20 C21 Cl2 118.4(3) 2_577 . ?
C20 C21 C19 121.2(3) 2_577 . ?
C19 C21 Cl2 120.4(2) . . ?
C12 C11 C9 120.4(3) . . ?
C12 C11 C10 119.7(3) . . ?
C9 C11 C10 119.9(3) . . ?
N3 C1 H1 127.1 . . ?
C2 C1 N3 105.8(3) . . ?
C2 C1 H1 127.1 . . ?
C6 C7 H7 121.0 . . ?
C9 C7 C6 118.0(3) . . ?
C9 C7 H7 121.0 . . ?
N3 C4 C5 110.4(2) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
O2 C14 Cd1 65.55(15) . . ?
O2 C14 O1 122.1(3) . . ?
O2 C14 C15 122.1(3) . . ?
O1 C14 Cd1 56.57(14) . . ?
O1 C14 C15 115.8(2) . . ?
C15 C14 Cd1 172.4(2) . . ?
N3 C3 H3 124.4 . . ?
N4 C3 N3 111.2(2) . . ?
N4 C3 H3 124.4 . . ?
C11 C9 C8 119.5(3) . . ?
C7 C9 C11 120.7(3) . . ?
C7 C9 C8 119.8(3) . . ?
O3 C18 C19 117.3(3) . . ?
O3 C18 O4 125.3(3) . . ?
O4 C18 C19 116.8(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C2 H2A 124.9 . . ?
C1 C2 N4 110.2(3) . . ?
C1 C2 H2A 124.9 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C14 O1 -0.2(3) . . . . ?
Cd1 O2 C14 C15 -179.3(3) . . . . ?
Cd1 O3 C18 C19 -169.9(2) . . . . ?
Cd1 O3 C18 O4 19.5(7) . . . . ?
Cd1 O1 C14 O2 0.2(3) . . . . ?
Cd1 O1 C14 C15 179.4(2) . . . . ?
Cd1 N1 C13 C6 164.52(17) . . . . ?
Cd1 N1 C13 C12 -15.7(4) . . . . ?
Cd1 N1 C5 N2 -161.69(18) . . . . ?
Cd1 N1 C5 C4 22.1(4) . . . . ?
Cd1 N4 C3 N3 -178.76(19) 2_676 . . . ?
Cd1 N4 C2 C1 178.7(2) 2_676 . . . ?
Cl1 C17 C15 C16 179.7(2) . . . . ?
Cl1 C17 C15 C14 0.2(4) . . . . ?
N3 C1 C2 N4 0.5(3) . . . . ?
N1 C13 C12 C11 -179.3(3) . . . . ?
N1 C5 C4 N3 91.3(3) . . . . ?
N2 C6 C13 N1 -0.6(3) . . . . ?
N2 C6 C13 C12 179.6(2) . . . . ?
N2 C6 C7 C9 -179.7(3) . . . . ?
N2 C5 C4 N3 -84.5(3) . . . . ?
C16 C17 C15 C16 0.8(5) 2_565 . . . ?
C16 C17 C15 C14 -178.7(3) 2_565 . . . ?
C16 C15 C14 O2 156.1(3) . . . . ?
C16 C15 C14 O1 -23.0(4) . . . . ?
C17 C16 C15 C17 -0.8(5) 2_565 . . . ?
C17 C16 C15 C14 178.7(3) 2_565 . . . ?
C17 C15 C14 O2 -24.4(5) . . . . ?
C17 C15 C14 O1 156.5(3) . . . . ?
C6 N2 C5 N1 -0.9(3) . . . . ?
C6 N2 C5 C4 175.5(2) . . . . ?
C6 C13 C12 C11 0.4(4) . . . . ?
C6 C7 C9 C11 0.0(4) . . . . ?
C6 C7 C9 C8 -179.0(3) . . . . ?
C13 N1 C5 N2 0.5(3) . . . . ?
C13 N1 C5 C4 -175.7(2) . . . . ?
C13 C6 C7 C9 0.0(4) . . . . ?
C13 C12 C11 C9 -0.4(4) . . . . ?
C13 C12 C11 C10 179.5(3) . . . . ?
C12 C11 C9 C7 0.2(5) . . . . ?
C12 C11 C9 C8 179.3(3) . . . . ?
C20 C19 C21 Cl2 -179.9(2) . . . . ?
C20 C19 C21 C20 0.3(5) . . . 2_577 ?
C20 C19 C18 O3 -89.0(4) . . . . ?
C20 C19 C18 O4 82.4(5) . . . . ?
C5 N1 C13 C6 0.1(3) . . . . ?
C5 N1 C13 C12 179.9(3) . . . . ?
C5 N2 C6 C13 0.9(3) . . . . ?
C5 N2 C6 C7 -179.3(3) . . . . ?
C21 C20 C19 C21 -0.3(5) 2_577 . . . ?
C21 C20 C19 C18 -178.4(3) 2_577 . . . ?
C21 C19 C18 O3 93.1(4) . . . . ?
C21 C19 C18 O4 -95.5(5) . . . . ?
C1 N3 C4 C5 80.7(3) . . . . ?
C1 N3 C3 N4 0.5(3) . . . . ?
C7 C6 C13 N1 179.6(3) . . . . ?
C7 C6 C13 C12 -0.2(4) . . . . ?
C4 N3 C1 C2 -172.0(3) . . . . ?
C4 N3 C3 N4 172.1(2) . . . . ?
C3 N3 C1 C2 -0.6(3) . . . . ?
C3 N3 C4 C5 -89.3(3) . . . . ?
C3 N4 C2 C1 -0.2(3) . . . . ?
C18 C19 C21 Cl2 -2.0(4) . . . . ?
C18 C19 C21 C20 178.3(3) . . . 2_577 ?
C10 C11 C9 C7 -179.7(3) . . . . ?
C10 C11 C9 C8 -0.7(5) . . . . ?
C2 N4 C3 N3 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_fxf-40
_database_code_depnum_ccdc_archive 'CCDC 2308928'
loop_
_audit_author_name
_audit_author_address
tsfxfei
;North China University of Science and Technology
China
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 Br4 Cd N4 O5'
_chemical_formula_sum            'C21 H15 Br4 Cd N4 O5'
_chemical_formula_weight         835.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1 Br1'
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'
Br Br -0.2901 2.4595 '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'
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'

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

_cell_length_a                   11.2375(5)
_cell_length_b                   11.3220(5)
_cell_length_c                   11.3767(3)
_cell_angle_alpha                74.967(3)
_cell_angle_beta                 75.011(3)
_cell_angle_gamma                67.570(4)
_cell_volume                     1271.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.3280
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.328
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    7.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    4.60    --   20.00  54.00  60.00  368
  2  ω    -74.00 110.00   0.50    4.60    --   20.00  54.00-180.00  368
  3  ω    -74.00 110.00   0.50    4.60    --   20.00  54.00-122.88  368
  4  ω    -74.00 110.00   0.50    4.60    --   20.00  54.00 -14.88  368
  5  ω    -42.00  96.00   0.50    4.60    --   20.00  54.00 -84.72  276
  6  ω    -42.00  96.00   0.50    4.60    --   20.00  54.00 -84.72  276
  7  ω    -29.00 110.00   0.50    4.60    --   20.00  54.00 150.00  278
  8  ω    -72.00 -46.00   0.50    4.60    --   20.00  54.00  32.84   52
  9  ω    -70.00 109.00   0.50    4.60    --   20.00  54.00-150.00  358
 10  ω    -68.00   7.00   0.50    4.60    --   20.00  54.00   0.00  150
 11  ω    -74.00  61.00   0.50    4.60    --   20.00  54.00 -60.00  270
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0534968000
_diffrn_orient_matrix_UB_12      0.0349621000
_diffrn_orient_matrix_UB_13      -0.0315313000
_diffrn_orient_matrix_UB_21      0.0370433000
_diffrn_orient_matrix_UB_22      -0.0273500000
_diffrn_orient_matrix_UB_23      -0.0531302000
_diffrn_orient_matrix_UB_31      -0.0241286000
_diffrn_orient_matrix_UB_32      -0.0527010000
_diffrn_orient_matrix_UB_33      0.0220927000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5508
_reflns_number_total             7446
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+2.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C11(H11), C12(H12), C13(H13), C5(H5a), C8(H8)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.51425(3) 0.75176(3) 0.60247(3) 0.02333(8) Uani 1 1 d . . . . .
Br1 Br -0.08469(5) 0.93992(6) 0.27292(5) 0.04766(16) Uani 1 1 d . . . . .
Br2 Br 0.20724(5) 0.76822(6) 0.35360(6) 0.05089(16) Uani 1 1 d . . . . .
Br3 Br 0.21596(6) 0.97601(6) 1.01204(5) 0.05131(16) Uani 1 1 d . . . . .
Br4 Br 0.75298(6) 0.85062(6) 0.80896(5) 0.05535(18) Uani 1 1 d . . . . .
O1 O 0.3425(3) 0.9151(3) 0.5131(3) 0.0323(7) Uani 1 1 d . . . . .
O3 O 0.4747(4) 0.8886(3) 0.7330(3) 0.0371(8) Uani 1 1 d . . . . .
N1 N 0.6052(3) 0.5578(3) 0.7174(3) 0.0256(8) Uani 1 1 d . . . . .
O2 O 0.2855(3) 0.7502(3) 0.6292(3) 0.0443(9) Uani 1 1 d . . . . .
N3 N 0.4093(3) 0.4005(3) 0.7459(3) 0.0239(8) Uani 1 1 d . . . . .
N2 N 0.6184(4) 0.4119(3) 0.8912(3) 0.0285(8) Uani 1 1 d . . . . .
H2 H 0.595737 0.360247 0.955756 0.034 Uiso 1 1 calc R U . . .
N4 N 0.4292(4) 0.3121(4) 0.5884(3) 0.0289(8) Uani 1 1 d . . . . .
O5 O 0.6831(4) 0.8357(3) 0.5107(4) 0.0486(10) Uani 1 1 d . . . . .
H5 H 0.650900 0.918149 0.492867 0.073 Uiso 1 1 d R U . . .
O4 O 0.4677(5) 0.7354(3) 0.9007(3) 0.0593(12) Uani 1 1 d . . . . .
C7 C 0.7386(4) 0.4299(4) 0.8542(4) 0.0308(10) Uani 1 1 d . . . . .
C9 C 0.5436(4) 0.4905(4) 0.8071(4) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.7299(4) 0.5213(4) 0.7457(4) 0.0269(9) Uani 1 1 d . . . . .
C19 C 0.1241(4) 0.9289(4) 0.5321(4) 0.0258(9) Uani 1 1 d . . . . .
C10 C 0.4080(4) 0.4947(4) 0.8148(4) 0.0277(10) Uani 1 1 d . . . . .
H10A H 0.368756 0.474310 0.900754 0.033 Uiso 1 1 calc R U . . .
H10B H 0.355645 0.581372 0.780603 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0875(4) 0.9025(4) 0.4364(4) 0.0282(10) Uani 1 1 d . . . . .
C11 C 0.4074(4) 0.4210(4) 0.6245(4) 0.0252(9) Uani 1 1 d . . . . .
H11 H 0.392644 0.501675 0.572790 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4861(5) 0.9284(4) 0.9231(4) 0.0279(10) Uani 1 1 d . . . . .
C21 C -0.0342(4) 0.9725(4) 0.4046(4) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.6070(5) 0.9389(4) 0.9183(4) 0.0296(10) Uani 1 1 d . . . . .
C18 C 0.2607(4) 0.8585(4) 0.5620(4) 0.0277(10) Uani 1 1 d . . . . .
C12 C 0.4468(5) 0.2169(4) 0.6931(4) 0.0337(11) Uani 1 1 d . . . . .
H12 H 0.464512 0.129045 0.696227 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4343(5) 0.2712(4) 0.7898(4) 0.0312(10) Uani 1 1 d . . . . .
H13 H 0.441395 0.228594 0.870704 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8364(5) 0.5609(5) 0.6847(5) 0.0404(12) Uani 1 1 d . . . . .
H5A H 0.832091 0.621087 0.611241 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4740(5) 0.8425(5) 0.8462(4) 0.0336(11) Uani 1 1 d . . . . .
C3 C 0.9563(5) 0.4184(6) 0.8467(6) 0.0539(16) Uani 1 1 d . . . . .
C16 C 0.3790(5) 0.9903(4) 1.0055(4) 0.0301(10) Uani 1 1 d . . . . .
C8 C 0.8518(5) 0.3774(5) 0.9068(5) 0.0438(13) Uani 1 1 d . . . . .
H8 H 0.856275 0.316779 0.979868 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9485(5) 0.5091(6) 0.7354(6) 0.0523(15) Uani 1 1 d . . . . .
C1 C 1.0798(6) 0.3618(8) 0.9016(8) 0.088(3) Uani 1 1 d . . . . .
H1A H 1.066484 0.304229 0.978368 0.133 Uiso 1 1 calc R U . . .
H1B H 1.100850 0.430797 0.916298 0.133 Uiso 1 1 calc R U . . .
H1C H 1.150581 0.314595 0.845070 0.133 Uiso 1 1 calc R U . . .
C2 C 1.0648(6) 0.5531(9) 0.6686(9) 0.099(3) Uani 1 1 d . . . . .
H2A H 1.046570 0.607783 0.590841 0.148 Uiso 1 1 calc R U . . .
H2B H 1.141159 0.478442 0.654398 0.148 Uiso 1 1 calc R U . . .
H2C H 1.080084 0.600640 0.718534 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.344(3) . ?
Cd1 O3 2.265(3) . ?
Cd1 N1 2.251(3) . ?
Cd1 O2 2.516(4) . ?
Cd1 N4 2.321(4) 2_666 ?
Cd1 O5 2.330(4) . ?
Cd1 C18 2.748(5) . ?
Br1 C21 1.895(4) . ?
Br2 C20 1.880(4) . ?
Br3 C16 1.881(5) . ?
Br4 C17 1.891(4) . ?
O1 C18 1.251(6) . ?
O3 C14 1.257(5) . ?
N1 C9 1.317(5) . ?
N1 C6 1.401(5) . ?
O2 C18 1.236(5) . ?
N3 C10 1.471(5) . ?
N3 C11 1.344(5) . ?
N3 C13 1.361(5) . ?
N2 H2 0.8600 . ?
N2 C7 1.384(6) . ?
N2 C9 1.349(5) . ?
N4 C11 1.316(5) . ?
N4 C12 1.383(5) . ?
O5 H5 0.8520 . ?
O4 C14 1.230(6) . ?
C7 C6 1.387(6) . ?
C7 C8 1.400(6) . ?
C9 C10 1.486(6) . ?
C6 C5 1.391(7) . ?
C19 C20 1.393(6) . ?
C19 C21 1.402(6) 2_576 ?
C19 C18 1.518(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C20 C21 1.381(6) . ?
C11 H11 0.9300 . ?
C15 C17 1.395(7) . ?
C15 C14 1.528(6) . ?
C15 C16 1.391(6) . ?
C17 C16 1.394(6) 2_677 ?
C12 H12 0.9300 . ?
C12 C13 1.346(6) . ?
C13 H13 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C4 1.379(7) . ?
C3 C8 1.377(8) . ?
C3 C4 1.407(9) . ?
C3 C1 1.514(8) . ?
C8 H8 0.9300 . ?
C4 C2 1.524(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 53.68(11) . . ?
O1 Cd1 C18 26.98(12) . . ?
O3 Cd1 O1 85.26(12) . . ?
O3 Cd1 O2 98.66(13) . . ?
O3 Cd1 N4 155.51(13) . 2_666 ?
O3 Cd1 O5 80.90(13) . . ?
O3 Cd1 C18 91.81(13) . . ?
N1 Cd1 O1 153.95(13) . . ?
N1 Cd1 O3 101.51(12) . . ?
N1 Cd1 O2 100.28(12) . . ?
N1 Cd1 N4 98.62(13) . 2_666 ?
N1 Cd1 O5 106.04(14) . . ?
N1 Cd1 C18 126.99(14) . . ?
O2 Cd1 C18 26.70(12) . . ?
N4 Cd1 O1 82.72(12) 2_666 . ?
N4 Cd1 O2 91.28(13) 2_666 . ?
N4 Cd1 O5 80.25(14) 2_666 . ?
N4 Cd1 C18 87.08(13) 2_666 . ?
O5 Cd1 O1 99.85(13) . . ?
O5 Cd1 O2 153.24(13) . . ?
O5 Cd1 C18 126.77(14) . . ?
C18 O1 Cd1 94.8(3) . . ?
C14 O3 Cd1 118.4(3) . . ?
C9 N1 Cd1 126.9(3) . . ?
C9 N1 C6 105.3(4) . . ?
C6 N1 Cd1 121.8(3) . . ?
C18 O2 Cd1 87.2(3) . . ?
C11 N3 C10 126.6(4) . . ?
C11 N3 C13 107.3(4) . . ?
C13 N3 C10 125.3(4) . . ?
C7 N2 H2 126.5 . . ?
C9 N2 H2 126.5 . . ?
C9 N2 C7 107.1(4) . . ?
C11 N4 Cd1 134.5(3) . 2_666 ?
C11 N4 C12 105.3(4) . . ?
C12 N4 Cd1 118.5(3) . 2_666 ?
Cd1 O5 H5 109.2 . . ?
N2 C7 C6 105.9(4) . . ?
N2 C7 C8 132.3(5) . . ?
C6 C7 C8 121.8(5) . . ?
N1 C9 N2 112.8(4) . . ?
N1 C9 C10 124.8(4) . . ?
N2 C9 C10 122.4(4) . . ?
C7 C6 N1 109.0(4) . . ?
C7 C6 C5 120.0(4) . . ?
C5 C6 N1 131.0(4) . . ?
C20 C19 C21 118.3(4) . 2_576 ?
C20 C19 C18 120.8(4) . . ?
C21 C19 C18 120.8(4) 2_576 . ?
N3 C10 C9 110.2(3) . . ?
N3 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C19 C20 Br2 118.1(3) . . ?
C21 C20 Br2 121.3(3) . . ?
C21 C20 C19 120.6(4) . . ?
N3 C11 H11 124.4 . . ?
N4 C11 N3 111.3(4) . . ?
N4 C11 H11 124.4 . . ?
C17 C15 C14 120.6(4) . . ?
C16 C15 C17 118.6(4) . . ?
C16 C15 C14 120.7(4) . . ?
C19 C21 Br1 117.7(3) 2_576 . ?
C20 C21 Br1 121.2(3) . . ?
C20 C21 C19 121.1(4) . 2_576 ?
C15 C17 Br4 118.2(3) . . ?
C16 C17 Br4 120.7(4) 2_677 . ?
C16 C17 C15 121.1(4) 2_677 . ?
O1 C18 Cd1 58.2(2) . . ?
O1 C18 C19 116.2(4) . . ?
O2 C18 Cd1 66.1(2) . . ?
O2 C18 O1 124.3(4) . . ?
O2 C18 C19 119.5(4) . . ?
C19 C18 Cd1 174.4(3) . . ?
N4 C12 H12 125.3 . . ?
C13 C12 N4 109.5(4) . . ?
C13 C12 H12 125.3 . . ?
N3 C13 H13 126.7 . . ?
C12 C13 N3 106.6(4) . . ?
C12 C13 H13 126.7 . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5A 120.7 . . ?
O3 C14 C15 115.8(4) . . ?
O4 C14 O3 127.3(4) . . ?
O4 C14 C15 116.9(4) . . ?
C8 C3 C4 120.4(5) . . ?
C8 C3 C1 118.6(6) . . ?
C4 C3 C1 121.0(6) . . ?
C15 C16 Br3 118.6(3) . . ?
C15 C16 C17 120.4(4) . 2_677 ?
C17 C16 Br3 121.0(4) 2_677 . ?
C7 C8 H8 121.1 . . ?
C3 C8 C7 117.9(5) . . ?
C3 C8 H8 121.1 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 C2 118.4(6) . . ?
C3 C4 C2 120.2(6) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O4 0.86 1.85 2.705(5) 173.9 2_667 yes
O5 H5 O1 0.85 1.90 2.672(5) 150.0 2_676 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C18 O2 -1.8(5) . . . . ?
Cd1 O1 C18 C19 179.7(3) . . . . ?
Cd1 O3 C14 O4 -15.1(7) . . . . ?
Cd1 O3 C14 C15 163.1(3) . . . . ?
Cd1 N1 C9 N2 -153.2(3) . . . . ?
Cd1 N1 C9 C10 29.1(6) . . . . ?
Cd1 N1 C6 C7 154.8(3) . . . . ?
Cd1 N1 C6 C5 -25.4(6) . . . . ?
Cd1 O2 C18 O1 1.7(4) . . . . ?
Cd1 O2 C18 C19 -179.9(4) . . . . ?
Cd1 N4 C11 N3 -164.6(3) 2_666 . . . ?
Cd1 N4 C12 C13 167.6(3) 2_666 . . . ?
Br2 C20 C21 Br1 -1.7(6) . . . . ?
Br2 C20 C21 C19 178.9(3) . . . 2_576 ?
N1 C9 C10 N3 86.7(5) . . . . ?
N1 C6 C5 C4 179.1(5) . . . . ?
N2 C7 C6 N1 -0.2(5) . . . . ?
N2 C7 C6 C5 179.9(4) . . . . ?
N2 C7 C8 C3 -178.6(5) . . . . ?
N2 C9 C10 N3 -90.7(5) . . . . ?
N4 C12 C13 N3 -0.2(6) . . . . ?
C7 N2 C9 N1 0.6(5) . . . . ?
C7 N2 C9 C10 178.3(4) . . . . ?
C7 C6 C5 C4 -1.0(7) . . . . ?
C9 N1 C6 C7 0.5(5) . . . . ?
C9 N1 C6 C5 -179.6(5) . . . . ?
C9 N2 C7 C6 -0.2(5) . . . . ?
C9 N2 C7 C8 178.1(5) . . . . ?
C6 N1 C9 N2 -0.7(5) . . . . ?
C6 N1 C9 C10 -178.3(4) . . . . ?
C6 C7 C8 C3 -0.5(7) . . . . ?
C6 C5 C4 C3 -0.3(8) . . . . ?
C6 C5 C4 C2 -179.8(6) . . . . ?
C19 C20 C21 Br1 179.0(3) . . . . ?
C19 C20 C21 C19 -0.3(8) . . . 2_576 ?
C10 N3 C11 N4 170.5(4) . . . . ?
C10 N3 C13 C12 -170.4(4) . . . . ?
C20 C19 C18 O1 94.8(5) . . . . ?
C20 C19 C18 O2 -83.8(6) . . . . ?
C11 N3 C10 C9 -86.5(5) . . . . ?
C11 N3 C13 C12 0.0(5) . . . . ?
C11 N4 C12 C13 0.4(5) . . . . ?
C21 C19 C20 Br2 -178.9(3) 2_576 . . . ?
C21 C19 C20 C21 0.3(8) 2_576 . . . ?
C21 C19 C18 O1 -81.3(5) 2_576 . . . ?
C21 C19 C18 O2 100.1(5) 2_576 . . . ?
C17 C15 C14 O3 -77.2(6) . . . . ?
C17 C15 C14 O4 101.3(5) . . . . ?
C17 C15 C16 Br3 -179.9(3) . . . . ?
C17 C15 C16 C17 -0.1(7) . . . 2_677 ?
C18 C19 C20 Br2 4.8(6) . . . . ?
C18 C19 C20 C21 -175.9(4) . . . . ?
C12 N4 C11 N3 -0.4(5) . . . . ?
C13 N3 C10 C9 82.0(5) . . . . ?
C13 N3 C11 N4 0.3(5) . . . . ?
C14 C15 C17 Br4 2.9(5) . . . . ?
C14 C15 C17 C16 -175.4(4) . . . 2_677 ?
C14 C15 C16 Br3 -4.4(6) . . . . ?
C14 C15 C16 C17 175.4(4) . . . 2_677 ?
C16 C15 C17 Br4 178.4(3) . . . . ?
C16 C15 C17 C16 0.1(7) . . . 2_677 ?
C16 C15 C14 O3 107.4(5) . . . . ?
C16 C15 C14 O4 -74.2(6) . . . . ?
C8 C7 C6 N1 -178.7(4) . . . . ?
C8 C7 C6 C5 1.4(7) . . . . ?
C8 C3 C4 C5 1.2(9) . . . . ?
C8 C3 C4 C2 -179.3(6) . . . . ?
C4 C3 C8 C7 -0.8(8) . . . . ?
C1 C3 C8 C7 -179.5(5) . . . . ?
C1 C3 C4 C5 179.9(6) . . . . ?
C1 C3 C4 C2 -0.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.518
####################################################################### 
# 
# 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_fxf-127
_database_code_depnum_ccdc_archive 'CCDC 2308929'
loop_
_audit_author_name
_audit_author_address
tsfxfei
;North China University of Science and Technology
China
;
_audit_update_record             
;
2023-11-19 deposited with the CCDC.	2024-02-08 downloaded from the CCDC.
;
_audit_creation_date             2023-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Cd N5 O7'
_chemical_formula_sum            'C21 H19 Cd N5 O7'
_chemical_formula_weight         565.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.4997(7)
_cell_length_b                   11.0392(10)
_cell_length_c                   12.3432(9)
_cell_angle_alpha                75.039(7)
_cell_angle_beta                 77.438(6)
_cell_angle_gamma                73.334(7)
_cell_volume                     1308.12(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.6110
_cell_measurement_theta_min      2.1700
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27262
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   10.50    --   20.00  54.00  30.00  368
  2  ω    -74.00 110.00   0.50   10.50    --   20.00  54.00 -91.02  368
  3  ω    -74.00 110.00   0.50   10.50    --   20.00  54.00 150.28  368
  4  ω    -74.00 110.00   0.50   10.50    --   20.00  54.00 150.28  368
  5  ω    -74.00 110.00   0.50   10.50    --   20.00  54.00  90.00  368
  6  ω    -68.00 110.00   0.50   10.50    --   20.00  54.00   0.00  356
  7  ω    -74.00  63.00   0.50   10.50    --   20.00  54.00 -41.77  274
  8  ω     78.00 109.00   0.50   10.50    --   20.00  54.00 -41.77   62
  9  ω    -74.00  30.00   0.50   10.50    --   20.00  54.00  60.00  208
 10  ω     70.00  96.00   0.50   10.50    --   20.00  54.00  60.00   52
 11  ω    -72.00   0.00   0.50   10.50    --   20.00  54.00-127.77  144
 12  ω     35.00  61.00   0.50   10.50    --   20.00  54.00-127.77   52
 13  ω     84.00 109.00   0.50   10.50    --   20.00  54.00-127.77   50
 14  ω    -74.00  15.00   0.50   10.50    --   20.00  54.00 120.00  178
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324824000
_diffrn_orient_matrix_UB_12      -0.0185194000
_diffrn_orient_matrix_UB_13      0.0485614000
_diffrn_orient_matrix_UB_21      -0.0621724000
_diffrn_orient_matrix_UB_22      -0.0043737000
_diffrn_orient_matrix_UB_23      0.0354742000
_diffrn_orient_matrix_UB_31      0.0131822000
_diffrn_orient_matrix_UB_32      -0.0658936000
_diffrn_orient_matrix_UB_33      -0.0028843000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4142
_reflns_number_total             4600
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+0.7443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 Cd1, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Rotating group:
 O7(H7a,H7b)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C11(H11), C17(H17), C6(H6), C16(H16), C10(H10), C1(H1), C2(H2), C9(H9)
3.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.41314(2) 0.75642(2) 0.44468(2) 0.03470(12) Uani 1 1 d . U . . .
O7 O 0.3058(3) 0.5992(2) 0.5639(2) 0.0450(6) Uani 1 1 d . . . . .
H7A H 0.349196 0.554727 0.624105 0.067 Uiso 1 1 d R U . . .
H7B H 0.301892 0.538871 0.527036 0.067 Uiso 1 1 d R U . . .
O1 O 0.3145(3) 0.6988(3) 0.3175(2) 0.0515(7) Uani 1 1 d . U . . .
O4 O 0.5260(3) 0.2331(3) 0.3840(3) 0.0563(7) Uani 1 1 d . . . . .
O6 O 0.4025(4) 0.7748(3) 0.0747(3) 0.0636(8) Uani 1 1 d . . . . .
N4 N 0.9104(3) 0.8894(3) 0.4835(3) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.957460 0.839288 0.438655 0.049 Uiso 1 1 calc R U . . .
N3 N 0.7056(3) 0.9895(3) 0.3127(2) 0.0359(6) Uani 1 1 d . . . . .
O3 O 0.3907(4) 0.3967(3) 0.4518(2) 0.0602(8) Uani 1 1 d . . . . .
O2 O 0.5288(3) 0.5952(3) 0.3002(3) 0.0605(8) Uani 1 1 d . . . . .
N5 N 0.7662(3) 1.0619(3) 0.5404(2) 0.0347(6) Uani 1 1 d . . . . .
N1 N 0.3307(4) 0.7165(3) 0.0550(3) 0.0525(8) Uani 1 1 d . . . . .
N2 N 0.5518(3) 0.8806(3) 0.3396(3) 0.0404(7) Uani 1 1 d . . . . .
C4 C 0.3859(3) 0.5297(3) 0.2131(3) 0.0335(7) Uani 1 1 d . . . . .
O5 O 0.2440(5) 0.7673(4) -0.0052(4) 0.0983(15) Uani 1 1 d . . . . .
C13 C 0.8245(3) 1.0055(3) 0.4536(3) 0.0362(7) Uani 1 1 d . . . . .
C5 C 0.3988(4) 0.3974(3) 0.2580(3) 0.0366(8) Uani 1 1 d . . . . .
C3 C 0.3468(4) 0.5778(4) 0.1070(3) 0.0402(8) Uani 1 1 d . . . . .
C14 C 0.9090(3) 0.8663(3) 0.5980(3) 0.0389(8) Uani 1 1 d . . . . .
C11 C 0.6253(4) 0.9236(3) 0.3884(3) 0.0362(7) Uani 1 1 d . . . . .
H11 H 0.621464 0.909553 0.466508 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9551(4) 0.7722(4) 0.7845(4) 0.0504(10) Uani 1 1 d . . . . .
C15 C 0.8190(3) 0.9750(3) 0.6345(3) 0.0361(7) Uani 1 1 d . . . . .
C17 C 0.7975(4) 0.9825(4) 0.7477(3) 0.0441(8) Uani 1 1 d . . . . .
H17 H 0.738505 1.054260 0.772288 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4137(4) 0.6147(3) 0.2806(3) 0.0411(8) Uani 1 1 d . . . . .
C12 C 0.7972(4) 1.0555(4) 0.3354(3) 0.0419(8) Uani 1 1 d . . . . .
H12A H 0.757035 1.147813 0.323699 0.050 Uiso 1 1 calc R U . . .
H12B H 0.881050 1.041412 0.283163 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3762(4) 0.3179(4) 0.1961(4) 0.0478(9) Uani 1 1 d . . . . .
H6 H 0.387203 0.229866 0.226367 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9769(4) 0.7644(4) 0.6735(4) 0.0477(9) Uani 1 1 d . . . . .
H16 H 1.035770 0.692576 0.648821 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6797(5) 0.9910(5) 0.2091(3) 0.0611(12) Uani 1 1 d . . . . .
H10 H 0.719269 1.031185 0.139226 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4394(4) 0.3387(3) 0.3732(3) 0.0403(8) Uani 1 1 d . . . . .
C1 C 0.3378(5) 0.3691(4) 0.0906(4) 0.0552(10) Uani 1 1 d . . . . .
H1 H 0.322675 0.315699 0.049924 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8645(4) 0.8822(4) 0.8231(4) 0.0479(9) Uani 1 1 d . . . . .
C2 C 0.3218(4) 0.5000(4) 0.0451(4) 0.0530(10) Uani 1 1 d . . . . .
H2 H 0.294688 0.535627 -0.025660 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0290(6) 0.6610(5) 0.8695(5) 0.0795(16) Uani 1 1 d . . . . .
H20A H 0.965211 0.618898 0.922271 0.119 Uiso 1 1 calc R U . . .
H20B H 1.074761 0.694727 0.909982 0.119 Uiso 1 1 calc R U . . .
H20C H 1.093358 0.599841 0.829504 0.119 Uiso 1 1 calc R U . . .
C9 C 0.5853(5) 0.9230(5) 0.2268(3) 0.0593(11) Uani 1 1 d . . . . .
H9 H 0.549466 0.907896 0.170344 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8444(6) 0.8918(5) 0.9460(4) 0.0752(15) Uani 1 1 d . . . . .
H21A H 0.805897 0.823224 0.993253 0.113 Uiso 1 1 calc R U . . .
H21B H 0.784904 0.973644 0.955834 0.113 Uiso 1 1 calc R U . . .
H21C H 0.929603 0.884543 0.966795 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.351(3) . ?
Cd1 O1 2.355(3) . ?
Cd1 O4 2.377(3) 2_666 ?
Cd1 O3 2.601(3) 2_666 ?
Cd1 N5 2.340(3) 2_676 ?
Cd1 N2 2.255(3) . ?
O7 H7A 0.9118 . ?
O7 H7B 0.9123 . ?
O1 C8 1.269(5) . ?
O4 C7 1.252(5) . ?
O6 N1 1.217(4) . ?
N4 H4 0.8600 . ?
N4 C13 1.352(5) . ?
N4 C14 1.367(5) . ?
N3 C11 1.330(4) . ?
N3 C12 1.470(4) . ?
N3 C10 1.359(5) . ?
O3 C7 1.237(5) . ?
O2 C8 1.232(5) . ?
N5 C13 1.324(4) . ?
N5 C15 1.406(4) . ?
N1 O5 1.218(5) . ?
N1 C3 1.475(5) . ?
N2 C11 1.321(5) . ?
N2 C9 1.352(5) . ?
C4 C5 1.400(5) . ?
C4 C3 1.385(5) . ?
C4 C8 1.525(5) . ?
C13 C12 1.480(5) . ?
C5 C6 1.399(5) . ?
C5 C7 1.500(5) . ?
C3 C2 1.394(5) . ?
C14 C15 1.407(5) . ?
C14 C16 1.390(5) . ?
C11 H11 0.9300 . ?
C18 C16 1.359(6) . ?
C18 C19 1.431(6) . ?
C18 C20 1.534(6) . ?
C15 C17 1.386(5) . ?
C17 H17 0.9300 . ?
C17 C19 1.376(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C1 1.377(6) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.358(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(6) . ?
C19 C21 1.512(6) . ?
C2 H2 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 H9 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O1 77.51(10) . . ?
O7 Cd1 O4 83.66(11) . 2_666 ?
O7 Cd1 O3 79.20(10) . 2_666 ?
O1 Cd1 O4 161.11(12) . 2_666 ?
O1 Cd1 O3 124.32(9) . 2_666 ?
O4 Cd1 O3 51.83(9) 2_666 2_666 ?
N5 Cd1 O7 98.02(9) 2_676 . ?
N5 Cd1 O1 91.13(10) 2_676 . ?
N5 Cd1 O4 90.17(10) 2_676 2_666 ?
N5 Cd1 O3 141.99(9) 2_676 2_666 ?
N2 Cd1 O7 169.25(10) . . ?
N2 Cd1 O1 107.14(11) . . ?
N2 Cd1 O4 91.65(11) . 2_666 ?
N2 Cd1 O3 90.29(11) . 2_666 ?
N2 Cd1 N5 91.64(11) . 2_676 ?
Cd1 O7 H7A 112.2 . . ?
Cd1 O7 H7B 112.4 . . ?
H7A O7 H7B 106.3 . . ?
C8 O1 Cd1 99.8(2) . . ?
C7 O4 Cd1 96.8(2) . 2_666 ?
C13 N4 H4 126.2 . . ?
C13 N4 C14 107.6(3) . . ?
C14 N4 H4 126.2 . . ?
C11 N3 C12 127.4(3) . . ?
C11 N3 C10 106.2(3) . . ?
C10 N3 C12 126.3(3) . . ?
C7 O3 Cd1 86.6(2) . 2_666 ?
C13 N5 Cd1 131.0(2) . 2_676 ?
C13 N5 C15 104.6(3) . . ?
C15 N5 Cd1 123.5(2) . 2_676 ?
O6 N1 O5 123.2(4) . . ?
O6 N1 C3 119.3(3) . . ?
O5 N1 C3 117.5(4) . . ?
C11 N2 Cd1 120.8(2) . . ?
C11 N2 C9 105.6(3) . . ?
C9 N2 Cd1 133.6(3) . . ?
C5 C4 C8 120.2(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C8 122.7(3) . . ?
N4 C13 C12 121.0(3) . . ?
N5 C13 N4 113.1(3) . . ?
N5 C13 C12 125.8(3) . . ?
C4 C5 C7 120.1(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 C7 119.1(3) . . ?
C4 C3 N1 119.8(3) . . ?
C4 C3 C2 122.7(4) . . ?
C2 C3 N1 117.5(3) . . ?
N4 C14 C15 105.8(3) . . ?
N4 C14 C16 132.8(3) . . ?
C16 C14 C15 121.3(4) . . ?
N3 C11 H11 124.0 . . ?
N2 C11 N3 112.1(3) . . ?
N2 C11 H11 124.0 . . ?
C16 C18 C19 121.1(4) . . ?
C16 C18 C20 119.3(4) . . ?
C19 C18 C20 119.5(4) . . ?
N5 C15 C14 108.8(3) . . ?
C17 C15 N5 131.2(3) . . ?
C17 C15 C14 120.0(3) . . ?
C15 C17 H17 120.4 . . ?
C19 C17 C15 119.1(3) . . ?
C19 C17 H17 120.4 . . ?
O1 C8 C4 117.5(3) . . ?
O2 C8 O1 123.6(4) . . ?
O2 C8 C4 118.9(3) . . ?
N3 C12 C13 110.1(3) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.7 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C5 C6 H6 119.7 . . ?
C1 C6 C5 120.5(4) . . ?
C1 C6 H6 119.7 . . ?
C14 C16 H16 120.8 . . ?
C18 C16 C14 118.3(4) . . ?
C18 C16 H16 120.8 . . ?
N3 C10 H10 126.5 . . ?
C9 C10 N3 107.1(3) . . ?
C9 C10 H10 126.5 . . ?
O4 C7 C5 117.4(3) . . ?
O3 C7 O4 122.7(4) . . ?
O3 C7 C5 119.9(3) . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.9(4) . . ?
C2 C1 H1 120.1 . . ?
C18 C19 C21 120.7(4) . . ?
C17 C19 C18 120.1(4) . . ?
C17 C19 C21 119.3(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C9 C10 109.1(4) . . ?
N2 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C8 O2 -9.8(4) . . . . ?
Cd1 O1 C8 C4 167.2(3) . . . . ?
Cd1 O4 C7 O3 -15.8(4) 2_666 . . . ?
Cd1 O4 C7 C5 161.8(3) 2_666 . . . ?
Cd1 O3 C7 O4 14.4(4) 2_666 . . . ?
Cd1 O3 C7 C5 -163.3(3) 2_666 . . . ?
Cd1 N5 C13 N4 -169.4(2) 2_676 . . . ?
Cd1 N5 C13 C12 7.3(5) 2_676 . . . ?
Cd1 N5 C15 C14 170.0(2) 2_676 . . . ?
Cd1 N5 C15 C17 -10.9(5) 2_676 . . . ?
Cd1 N2 C11 N3 176.8(2) . . . . ?
Cd1 N2 C9 C10 -177.2(3) . . . . ?
O6 N1 C3 C4 32.3(5) . . . . ?
O6 N1 C3 C2 -147.5(4) . . . . ?
N4 C13 C12 N3 76.7(4) . . . . ?
N4 C14 C15 N5 0.7(4) . . . . ?
N4 C14 C15 C17 -178.5(3) . . . . ?
N4 C14 C16 C18 178.4(4) . . . . ?
N3 C10 C9 N2 0.6(6) . . . . ?
N5 C13 C12 N3 -99.8(4) . . . . ?
N5 C15 C17 C19 -179.4(4) . . . . ?
N1 C3 C2 C1 179.1(4) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C4 C5 C7 O4 -135.8(4) . . . . ?
C4 C5 C7 O3 41.9(5) . . . . ?
C4 C3 C2 C1 -0.7(6) . . . . ?
O5 N1 C3 C4 -147.0(4) . . . . ?
O5 N1 C3 C2 33.2(6) . . . . ?
C13 N4 C14 C15 -0.6(4) . . . . ?
C13 N4 C14 C16 -179.6(4) . . . . ?
C13 N5 C15 C14 -0.4(4) . . . . ?
C13 N5 C15 C17 178.6(4) . . . . ?
C5 C4 C3 N1 179.7(3) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C5 C4 C8 O1 -112.0(4) . . . . ?
C5 C4 C8 O2 65.2(5) . . . . ?
C5 C6 C1 C2 0.2(7) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C3 C4 C5 C7 -179.4(3) . . . . ?
C3 C4 C8 O1 67.7(5) . . . . ?
C3 C4 C8 O2 -115.1(4) . . . . ?
C14 N4 C13 N5 0.4(4) . . . . ?
C14 N4 C13 C12 -176.5(3) . . . . ?
C14 C15 C17 C19 -0.4(5) . . . . ?
C11 N3 C12 C13 18.7(5) . . . . ?
C11 N3 C10 C9 -1.1(5) . . . . ?
C11 N2 C9 C10 0.3(5) . . . . ?
C15 N5 C13 N4 0.1(4) . . . . ?
C15 N5 C13 C12 176.8(3) . . . . ?
C15 C14 C16 C18 -0.4(5) . . . . ?
C15 C17 C19 C18 0.0(6) . . . . ?
C15 C17 C19 C21 178.2(4) . . . . ?
C8 C4 C5 C6 -178.7(4) . . . . ?
C8 C4 C5 C7 0.3(5) . . . . ?
C8 C4 C3 N1 0.0(5) . . . . ?
C8 C4 C3 C2 179.8(4) . . . . ?
C12 N3 C11 N2 177.5(3) . . . . ?
C12 N3 C10 C9 -177.3(4) . . . . ?
C6 C5 C7 O4 43.2(5) . . . . ?
C6 C5 C7 O3 -139.0(4) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C16 C14 C15 N5 179.8(3) . . . . ?
C16 C14 C15 C17 0.6(5) . . . . ?
C16 C18 C19 C17 0.1(6) . . . . ?
C16 C18 C19 C21 -178.0(4) . . . . ?
C10 N3 C11 N2 1.4(4) . . . . ?
C10 N3 C12 C13 -166.0(4) . . . . ?
C7 C5 C6 C1 179.5(4) . . . . ?
C19 C18 C16 C14 0.1(6) . . . . ?
C20 C18 C16 C14 -179.9(4) . . . . ?
C20 C18 C19 C17 -179.9(4) . . . . ?
C20 C18 C19 C21 1.9(6) . . . . ?
C9 N2 C11 N3 -1.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.500 0.500 266.6 89.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.622
