#------------------------------------------------------------------------------
#$Date: 2021-12-05 03:08:43 +0200 (Sun, 05 Dec 2021) $
#$Revision: 271117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244005
loop_
_publ_author_name
'Ospina-Castro, María L.'
'Ávila, Edward E.'
'Briceño, Alexander'
'Reiber, Andreas'
'Pacheco-Londoño, Leonardo C.'
'Galan-Freyle, Nataly J.'
_publ_section_title
;
 Self-assembly and supramolecular isomerism in 1D metal--organometallic
 networks based on transition-metal assemblies from
 1,1′-ferrocene-dicarboxylic acid and ancillary nitrogen
 heterocycle ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8198
_journal_page_last               8208
_journal_paper_doi               10.1039/D1CE01204E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C24 H20 Cd Fe N2 O4, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H21 Cd Fe N2 O4.5'
_chemical_formula_weight         577.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.684(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9086(3)
_cell_length_b                   16.8542(8)
_cell_length_c                   21.1889(12)
_cell_measurement_reflns_used    13554
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5070
_cell_measurement_theta_min      4.1330
_cell_volume                     2107.78(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'DIAMOND Brandenburg (2007)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2018), SHELXLE (Hubschle, Sheldrick & Dittrich,
 2011)
;
_computing_structure_solution
'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   30.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -13.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -45.00    7.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   82.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   85.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   90.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00  100.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -61.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   92.00  177.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   49.00  137.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 10 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
 12 omega -136.00  -31.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -61.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega  -74.00   39.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   77.0000   60.0000 113

#__ type_ start__ end____ width___ exp.time_
 17 omega -119.00   -6.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -77.0000  150.0000 113

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  125.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   29.00  141.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega  -32.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   72.00   98.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000  -91.7289 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  113.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000 -149.9869 26

#__ type_ start__ end____ width___ exp.time_
 24 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega  -50.00   36.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   38.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 27 omega  -74.00   38.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega    7.00  119.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   14.00  116.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   38.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 30 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 31 omega   80.00  138.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000 -180.0000 58

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.2317252000
_diffrn_orient_matrix_UB_12      0.0387837000
_diffrn_orient_matrix_UB_13      -0.0158668000
_diffrn_orient_matrix_UB_21      -0.0629860000
_diffrn_orient_matrix_UB_22      -0.0091279000
_diffrn_orient_matrix_UB_23      0.0693206000
_diffrn_orient_matrix_UB_31      0.1027120000
_diffrn_orient_matrix_UB_32      0.0822771000
_diffrn_orient_matrix_UB_33      0.0152511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         74.0290
_diffrn_reflns_theta_min         3.3520
_exptl_absorpt_coefficient_mu    13.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent brown'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0315
_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)+(0.0365P)²+3.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound-4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H21 Cd Fe N2 O4.50'
_cod_database_code               7244005
_publcif_datablock.id            {5ce8b609-87b7-493b-85f4-0b6a8b37469f}
_shelx_shelxl_version_number     2018/3
_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.
;
_cell_oxdiff_length_a            5.9048(3)
_cell_oxdiff_length_b            16.8521(8)
_cell_oxdiff_length_c            21.2045(8)
_cell_oxdiff_angle_alpha         90.053(4)
_cell_oxdiff_angle_beta          92.646(4)
_cell_oxdiff_angle_gamma         90.090(5)
_cell_oxdiff_volume              2107.78(18)
_cell_oxdiff_measurement_reflns_used 13554
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.489
_publcif_funding_html
;
;
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'
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 0.47718(4) 0.67780(2) 0.77333(2) 0.02637(8) Uani 1 1 d . . . . .
Fe1 Fe 0.67185(8) 0.70838(3) 0.51664(2) 0.02178(12) Uani 1 1 d . . . . .
N1 N 0.6919(5) 0.57756(16) 0.82495(12) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.3133(5) 0.55792(16) 0.75020(13) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.7540(4) 0.68971(15) 0.69665(11) 0.0327(5) Uani 1 1 d . . . . .
O2 O 0.4207(4) 0.74369(14) 0.67772(12) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.5295(6) 0.83032(19) 0.93327(17) 0.0286(7) Uani 1 1 d . . . . .
C2 C 0.7453(6) 0.86737(19) 0.94552(16) 0.0274(7) Uani 1 1 d . . . . .
H2 H 0.878789 0.863710 0.918358 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7368(6) 0.90965(19) 1.00323(16) 0.0315(7) Uani 1 1 d . . . . .
H3 H 0.863636 0.940674 1.024102 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5171(7) 0.8995(2) 1.02652(17) 0.0359(8) Uani 1 1 d . . . . .
H4 H 0.463032 0.921897 1.066826 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3893(6) 0.8505(2) 0.98377(19) 0.0353(8) Uani 1 1 d . . . . .
H5 H 0.229138 0.833036 0.988296 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7004(5) 0.76338(18) 0.60250(15) 0.0242(6) Uani 1 1 d . . . . .
C8 C 0.9188(5) 0.75263(19) 0.57744(16) 0.0262(7) Uani 1 1 d . . . . .
H8 H 1.047374 0.721820 0.597694 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9208(6) 0.79267(19) 0.51864(16) 0.0274(7) Uani 1 1 d . . . . .
H9 H 1.050991 0.794840 0.490174 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7053(6) 0.82867(18) 0.50683(16) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.657718 0.860335 0.468565 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5665(5) 0.81054(18) 0.55866(15) 0.0239(6) Uani 1 1 d . . . . .
H11 H 0.406057 0.827586 0.563299 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6205(5) 0.72970(18) 0.66191(15) 0.0236(6) Uani 1 1 d . . . . .
C13 C 0.8791(6) 0.5913(2) 0.86173(15) 0.0290(7) Uani 1 1 d . . . . .
H13 H 0.923061 0.644712 0.869563 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0122(6) 0.5309(2) 0.88900(15) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.9453(6) 0.4539(2) 0.87543(16) 0.0306(7) Uani 1 1 d . . . . .
H15 H 1.032039 0.410825 0.892515 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7540(6) 0.4387(2) 0.83733(16) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.709308 0.385742 0.827922 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3324(6) 0.4177(2) 0.75568(16) 0.0311(7) Uani 1 1 d . . . . .
H17 H 0.407644 0.371115 0.770790 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6274(5) 0.50266(19) 0.81287(15) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.4186(5) 0.4919(2) 0.77180(15) 0.0255(7) Uani 1 1 d . . . . .
C20 C 0.1365(6) 0.4116(2) 0.71756(17) 0.0331(8) Uani 1 1 d . . . . .
H20 H 0.077295 0.360862 0.706379 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0272(6) 0.4794(2) 0.69575(16) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.1247(6) 0.5515(2) 0.71311(16) 0.0293(7) Uani 1 1 d . . . . .
H22 H 0.053808 0.598837 0.697865 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2180(6) 0.5496(2) 0.93110(17) 0.0346(8) Uani 1 1 d . . . . .
H23A H 1.333924 0.508911 0.925764 0.052 Uiso 1 1 calc R U . . .
H23B H 1.175602 0.550621 0.975260 0.052 Uiso 1 1 calc R U . . .
H23C H 1.278247 0.601592 0.919653 0.052 Uiso 1 1 calc R U . . .
C24 C -0.1865(6) 0.4768(2) 0.65446(18) 0.0374(8) Uani 1 1 d . . . . .
H24A H -0.149541 0.462963 0.611221 0.056 Uiso 1 1 calc R U . . .
H24B H -0.260071 0.528925 0.654539 0.056 Uiso 1 1 calc R U . . .
H24C H -0.289259 0.436844 0.670700 0.056 Uiso 1 1 calc R U . . .
O3A O 0.6664(10) 0.7664(4) 0.8394(3) 0.0305(12) Uani 0.600(5) 1 d . U P A 1
C6A C 0.501(2) 0.7751(9) 0.8738(5) 0.028(2) Uani 0.600(5) 1 d . U P A 1
O4A O 0.3157(7) 0.7407(3) 0.8628(2) 0.0320(8) Uani 0.600(5) 1 d . U P A 1
O3B O 0.5734(18) 0.7624(7) 0.8445(6) 0.0305(12) Uani 0.400(5) 1 d . U P A 2
C6B C 0.441(3) 0.7764(16) 0.8883(10) 0.028(2) Uani 0.400(5) 1 d . U P A 2
O4B O 0.2437(11) 0.7476(4) 0.8920(3) 0.0320(8) Uani 0.400(5) 1 d . U P A 2
O1W O 0.1150(9) 0.7373(4) 0.7710(3) 0.0470(14) Uani 0.5 1 d . . P A .
H1WA H 0.078281 0.748008 0.809400 0.070 Uiso 0.5 1 d R U P . .
H1WB H 0.014132 0.702885 0.757467 0.070 Uiso 0.5 1 d R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3B Cd1 N2 147.1(3) . . ?
N2 Cd1 O3A 153.38(19) . . ?
O3B Cd1 O2 108.7(3) . . ?
N2 Cd1 O2 101.18(9) . . ?
O3A Cd1 O2 105.44(18) . . ?
O3B Cd1 N1 91.8(4) . . ?
N2 Cd1 N1 71.24(10) . . ?
O3A Cd1 N1 87.0(2) . . ?
O2 Cd1 N1 143.34(9) . . ?
O3B Cd1 O1W 86.7(3) . . ?
N2 Cd1 O1W 89.79(17) . . ?
O3A Cd1 O1W 98.7(2) . . ?
O2 Cd1 O1W 71.68(16) . . ?
N1 Cd1 O1W 141.55(17) . . ?
O3B Cd1 O1 105.0(3) . . ?
N2 Cd1 O1 103.15(10) . . ?
O3A Cd1 O1 91.76(16) . . ?
O2 Cd1 O1 55.67(8) . . ?
N1 Cd1 O1 90.29(9) . . ?
O1W Cd1 O1 127.18(16) . . ?
N2 Cd1 O4A 112.25(13) . . ?
O3A Cd1 O4A 55.56(17) . . ?
O2 Cd1 O4A 115.52(13) . . ?
N1 Cd1 O4A 100.07(13) . . ?
O1W Cd1 O4A 55.76(18) . . ?
O1 Cd1 O4A 144.60(13) . . ?
N2 Cd1 C6A 135.8(3) . . ?
O3A Cd1 C6A 27.8(2) . . ?
O2 Cd1 C6A 113.6(3) . . ?
N1 Cd1 C6A 93.6(3) . . ?
O1W Cd1 C6A 76.8(3) . . ?
O1 Cd1 C6A 118.7(2) . . ?
O4A Cd1 C6A 27.8(3) . . ?
O3B Cd1 C12 108.6(3) . . ?
N2 Cd1 C12 104.30(9) . . ?
O3A Cd1 C12 99.13(17) . . ?
O2 Cd1 C12 27.99(9) . . ?
N1 Cd1 C12 117.16(9) . . ?
O1W Cd1 C12 99.55(17) . . ?
O1 Cd1 C12 27.69(9) . . ?
O4A Cd1 C12 134.45(13) . . ?
C6A Cd1 C12 119.3(3) . . ?
C1 Fe1 C5 41.04(15) 4_575 4_575 ?
C1 Fe1 C2 41.25(13) 4_575 4_575 ?
C5 Fe1 C2 68.97(14) 4_575 4_575 ?
C1 Fe1 C7 159.33(14) 4_575 . ?
C5 Fe1 C7 123.92(14) 4_575 . ?
C2 Fe1 C7 158.76(13) 4_575 . ?
C1 Fe1 C8 157.20(15) 4_575 . ?
C5 Fe1 C8 160.72(15) 4_575 . ?
C2 Fe1 C8 121.66(14) 4_575 . ?
C7 Fe1 C8 41.00(13) . . ?
C1 Fe1 C9 120.68(14) 4_575 . ?
C5 Fe1 C9 157.42(16) 4_575 . ?
C2 Fe1 C9 105.84(14) 4_575 . ?
C7 Fe1 C9 68.70(13) . . ?
C8 Fe1 C9 40.59(13) . . ?
C1 Fe1 C3 68.87(14) 4_575 4_575 ?
C5 Fe1 C3 68.60(15) 4_575 4_575 ?
C2 Fe1 C3 40.62(13) 4_575 4_575 ?
C7 Fe1 C3 123.80(13) . 4_575 ?
C8 Fe1 C3 108.01(14) . 4_575 ?
C9 Fe1 C3 122.59(15) . 4_575 ?
C1 Fe1 C10 105.54(14) 4_575 . ?
C5 Fe1 C10 121.93(15) 4_575 . ?
C2 Fe1 C10 121.36(14) 4_575 . ?
C7 Fe1 C10 68.70(13) . . ?
C8 Fe1 C10 68.47(13) . . ?
C9 Fe1 C10 40.67(13) . . ?
C3 Fe1 C10 158.06(15) 4_575 . ?
C1 Fe1 C11 121.80(13) 4_575 . ?
C5 Fe1 C11 107.30(14) 4_575 . ?
C2 Fe1 C11 158.10(13) 4_575 . ?
C7 Fe1 C11 40.99(12) . . ?
C8 Fe1 C11 68.99(13) . . ?
C9 Fe1 C11 68.89(13) . . ?
C3 Fe1 C11 159.93(14) 4_575 . ?
C10 Fe1 C11 40.97(13) . . ?
C1 Fe1 C4 68.60(15) 4_575 4_575 ?
C5 Fe1 C4 40.58(16) 4_575 4_575 ?
C2 Fe1 C4 68.37(14) 4_575 4_575 ?
C7 Fe1 C4 109.28(14) . 4_575 ?
C8 Fe1 C4 124.64(15) . 4_575 ?
C9 Fe1 C4 159.75(15) . 4_575 ?
C3 Fe1 C4 40.56(15) 4_575 4_575 ?
C10 Fe1 C4 158.99(16) . 4_575 ?
C11 Fe1 C4 123.70(15) . 4_575 ?
C18 N1 C13 119.5(3) . . ?
C18 N1 Cd1 116.5(2) . . ?
C13 N1 Cd1 123.9(2) . . ?
C22 N2 C19 119.5(3) . . ?
C22 N2 Cd1 122.0(2) . . ?
C19 N2 Cd1 118.3(2) . . ?
C12 O1 Cd1 90.7(2) . . ?
C12 O2 Cd1 92.53(19) . . ?
C6B C1 C5 116.9(7) . . ?
C6B C1 C2 135.1(7) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6A 134.5(5) . . ?
C2 C1 C6A 117.7(5) . . ?
C5 C1 Fe1 69.79(19) . 4_576 ?
C2 C1 Fe1 69.71(18) . 4_576 ?
C6A C1 Fe1 122.2(6) . 4_576 ?
C3 C2 C1 108.0(3) . . ?
C3 C2 Fe1 70.11(19) . 4_576 ?
C1 C2 Fe1 69.04(18) . 4_576 ?
C2 C3 C4 108.0(3) . . ?
C2 C3 Fe1 69.27(18) . 4_576 ?
C4 C3 Fe1 69.8(2) . 4_576 ?
C5 C4 C3 108.4(3) . . ?
C5 C4 Fe1 69.2(2) . 4_576 ?
C3 C4 Fe1 69.66(19) . 4_576 ?
C4 C5 C1 107.9(3) . . ?
C4 C5 Fe1 70.2(2) . 4_576 ?
C1 C5 Fe1 69.17(19) . 4_576 ?
C8 C7 C11 108.1(3) . . ?
C8 C7 C12 126.7(3) . . ?
C11 C7 C12 125.2(3) . . ?
C8 C7 Fe1 69.51(18) . . ?
C11 C7 Fe1 69.76(17) . . ?
C12 C7 Fe1 124.6(2) . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 Fe1 69.78(18) . . ?
C7 C8 Fe1 69.49(17) . . ?
C8 C9 C10 108.3(3) . . ?
C8 C9 Fe1 69.62(18) . . ?
C10 C9 Fe1 69.82(18) . . ?
C9 C10 C11 108.3(3) . . ?
C9 C10 Fe1 69.50(18) . . ?
C11 C10 Fe1 69.52(18) . . ?
C7 C11 C10 107.3(3) . . ?
C7 C11 Fe1 69.25(18) . . ?
C10 C11 Fe1 69.51(18) . . ?
O1 C12 O2 121.0(3) . . ?
O1 C12 C7 119.4(3) . . ?
O2 C12 C7 119.6(3) . . ?
O1 C12 Cd1 61.58(18) . . ?
O2 C12 Cd1 59.48(17) . . ?
C7 C12 Cd1 176.3(2) . . ?
N1 C13 C14 123.2(3) . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C23 122.3(3) . . ?
C13 C14 C23 121.0(3) . . ?
C16 C15 C14 120.8(3) . . ?
C15 C16 C18 118.9(3) . . ?
C20 C17 C19 119.9(3) . . ?
N1 C18 C16 120.9(3) . . ?
N1 C18 C19 116.6(3) . . ?
C16 C18 C19 122.5(3) . . ?
N2 C19 C17 120.2(3) . . ?
N2 C19 C18 117.1(3) . . ?
C17 C19 C18 122.6(3) . . ?
C21 C20 C17 119.9(3) . . ?
C20 C21 C22 117.0(3) . . ?
C20 C21 C24 122.5(3) . . ?
C22 C21 C24 120.5(3) . . ?
N2 C22 C21 123.4(3) . . ?
C6A O3A Cd1 93.5(7) . . ?
O4A C6A O3A 122.4(11) . . ?
O4A C6A C1 118.9(6) . . ?
O3A C6A C1 118.7(10) . . ?
O4A C6A Cd1 63.7(6) . . ?
O3A C6A Cd1 58.7(6) . . ?
C1 C6A Cd1 176.8(8) . . ?
C6A O4A Cd1 88.5(5) . . ?
C6B O3B Cd1 119.3(15) . . ?
O3B C6B O4B 125(2) . . ?
O3B C6B C1 113.2(16) . . ?
O4B C6B C1 121.5(13) . . ?
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 2.352(3) . y
Cd1 N2 2.284(3) . y
Cd1 O1W 2.361(5) . y
Cd1 O1 2.367(2) . y
Cd1 O2 2.321(2) . ?
Cd1 O3A 2.300(7) . y
Cd1 O3B 2.134(13) . y
Cd1 O4A 2.408(5) . ?
Cd1 C6A 2.686(13) . ?
Cd1 C12 2.691(3) . ?
Fe1 C1 2.028(3) 4_575 ?
Fe1 C5 2.037(3) 4_575 ?
Fe1 C2 2.037(3) 4_575 ?
Fe1 C7 2.042(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C9 2.044(3) . ?
Fe1 C3 2.048(3) 4_575 ?
Fe1 C10 2.048(3) . ?
Fe1 C11 2.049(3) . ?
Fe1 C4 2.050(3) 4_575 ?
N1 C18 1.340(4) . ?
N1 C13 1.343(4) . ?
N2 C22 1.337(4) . ?
N2 C19 1.345(4) . ?
O1 C12 1.251(4) . ?
O2 C12 1.264(4) . ?
C1 C6B 1.40(3) . ?
C1 C5 1.425(5) . ?
C1 C2 1.432(5) . ?
C1 C6A 1.569(14) . ?
C2 C3 1.418(5) . ?
C3 C4 1.420(5) . ?
C4 C5 1.417(6) . ?
C7 C8 1.430(5) . ?
C7 C11 1.432(4) . ?
C7 C12 1.478(5) . ?
C8 C9 1.417(5) . ?
C9 C10 1.422(5) . ?
C10 C11 1.434(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.383(5) . ?
C14 C23 1.508(5) . ?
C15 C16 1.381(5) . ?
C16 C18 1.397(5) . ?
C17 C20 1.384(5) . ?
C17 C19 1.387(5) . ?
C18 C19 1.487(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.387(5) . ?
C21 C24 1.503(5) . ?
O3A C6A 1.254(9) . ?
C6A O4A 1.253(14) . ?
O3B C6B 1.265(15) . ?
C6B O4B 1.27(2) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
