#------------------------------------------------------------------------------
#$Date: 2021-12-05 03:08:43 +0200 (Sun, 05 Dec 2021) $
#$Revision: 271117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244006.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_7244006
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_sum            'C38 H32 Fe N2 O5 Zn'
_chemical_formula_weight         717.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                105.694(4)
_cell_angle_beta                 92.706(5)
_cell_angle_gamma                93.349(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2015(8)
_cell_length_b                   12.2977(6)
_cell_length_c                   13.0982(5)
_cell_measurement_reflns_used    11607
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      73.8660
_cell_measurement_theta_min      3.5097
_cell_volume                     1575.88(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      99.95(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  126.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031   38.0000  -60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -38.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega -121.00  -80.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -96.00   -8.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  126.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   16.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega -124.00  -98.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  121.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00   96.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  120.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00   90.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   84.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   93.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   67.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 16 omega   99.00  163.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  126.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  139.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -77.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   34.00  138.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -61.0000  -30.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   81.00  177.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 20 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 21 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -57.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 23 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 26 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   77.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   61.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   77.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
 29 omega   73.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   27.0000   24.0000 105

#__ type_ start__ end____ width___ exp.time_
 30 omega   24.00  109.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000   30.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1409329000
_diffrn_orient_matrix_UB_12      0.0567463000
_diffrn_orient_matrix_UB_13      0.0233011000
_diffrn_orient_matrix_UB_21      -0.0558510000
_diffrn_orient_matrix_UB_22      0.1171002000
_diffrn_orient_matrix_UB_23      0.0355345000
_diffrn_orient_matrix_UB_31      -0.0007177000
_diffrn_orient_matrix_UB_32      -0.0096290000
_diffrn_orient_matrix_UB_33      0.1148240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.031
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        90.0
_diffrn_standards_interval_count 0.00
_diffrn_standards_number         0.0
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.075
_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     425
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0368
_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)+(0.0601P)²+1.0751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             6238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound_6
_cod_original_cell_volume        1575.87(16)
_cod_database_code               7244006
_publcif_datablock.id            {cc7cfb27-8055-4542-be58-a3870a7a4923}
_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.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.60956(3) 0.45624(2) 0.15941(2) 0.01603(9) Uani 1 1 d . . . . .
O1 O 0.77741(14) 0.44285(13) 0.24069(12) 0.0187(3) Uani 1 1 d . . . . .
N1 N 0.54384(17) 0.57773(15) 0.29722(14) 0.0174(4) Uani 1 1 d . . . . .
C1 C 0.9965(2) 0.48254(18) 0.30961(16) 0.0176(4) Uani 1 1 d . . . . .
Fe2 Fe 1.11960(3) 0.35855(3) 0.25282(2) 0.01509(10) Uani 1 1 d . . . . .
O2 O 0.90010(15) 0.57708(13) 0.19401(13) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.67104(18) 0.33960(16) 0.01432(14) 0.0197(4) Uani 1 1 d . . . . .
C2 C 1.1288(2) 0.53084(18) 0.31449(17) 0.0191(4) Uani 1 1 d . . . . .
H2 H 1.157518 0.584544 0.280745 0.023 Uiso 1 1 calc R U . . .
C10 C 1.0302(2) 0.25346(18) 0.11520(17) 0.0200(4) Uani 1 1 d . . . . .
H10 H 0.942510 0.251463 0.091497 0.024 Uiso 1 1 calc R U . . .
O4 O 1.40267(15) 0.42960(13) 0.09693(11) 0.0185(3) Uani 1 1 d . . . . .
C18 C 0.4045(2) 0.82883(19) 0.55548(18) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.377314 0.893284 0.538969 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4684(2) 0.65873(19) 0.28201(18) 0.0215(5) Uani 1 1 d . . . . .
H17 H 0.445774 0.659771 0.212690 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4232(2) 0.7402(2) 0.36423(18) 0.0225(5) Uani 1 1 d . . . . .
H16 H 0.372095 0.795089 0.349615 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3957(2) 0.82451(19) 0.65546(18) 0.0221(5) Uani 1 1 d . . . . .
H19 H 0.425274 0.761487 0.673312 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0817(2) 0.18770(18) 0.17954(18) 0.0207(4) Uani 1 1 d . . . . .
H9 H 1.033540 0.135174 0.204980 0.025 Uiso 1 1 calc R U . . .
C8 C 1.2199(2) 0.21590(18) 0.19851(17) 0.0189(4) Uani 1 1 d . . . . .
H8 H 1.277555 0.185330 0.238522 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3424(2) 0.91260(19) 0.73950(18) 0.0218(5) Uani 1 1 d . . . . .
C34 C 0.9839(3) -0.0727(2) -0.3987(2) 0.0267(5) Uani 1 1 d . . . . .
H34 H 1.039086 -0.032411 -0.340656 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2540(2) 0.29948(17) 0.14506(16) 0.0163(4) Uani 1 1 d . . . . .
C15 C 0.4534(2) 0.74088(19) 0.46911(18) 0.0201(4) Uani 1 1 d . . . . .
C5 C 0.9954(2) 0.40492(19) 0.37345(17) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.922258 0.361975 0.384866 0.024 Uiso 1 1 calc R U . . .
O5 O 0.66565(15) 0.59633(13) 0.10732(12) 0.0189(3) Uani 1 1 d . . . . .
H5A H 0.749368 0.613102 0.120171 0.028 Uiso 1 1 d R U . . .
H5B H 0.624951 0.654318 0.139643 0.028 Uiso 1 1 d R U . . .
C26 C 0.7864(2) 0.3651(2) -0.02393(18) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.829787 0.435726 0.007483 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1264(2) 0.4051(2) 0.41651(17) 0.0213(5) Uani 1 1 d . . . . .
H4 H 1.153733 0.362097 0.460961 0.026 Uiso 1 1 calc R U . . .
C11 C 1.1355(2) 0.32285(18) 0.09318(16) 0.0181(4) Uani 1 1 d . . . . .
H11 H 1.129070 0.374029 0.052636 0.022 Uiso 1 1 calc R U . . .
C28 C 0.7817(3) 0.1869(2) -0.15528(19) 0.0265(5) Uani 1 1 d . . . . .
C12 C 1.3855(2) 0.35568(18) 0.14794(16) 0.0169(4) Uani 1 1 d . . . . .
C37 C 0.8208(3) -0.1920(2) -0.5740(2) 0.0279(5) Uani 1 1 d . . . . .
H37 H 0.765982 -0.231208 -0.632775 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2080(2) 0.48234(19) 0.37978(17) 0.0208(4) Uani 1 1 d . . . . .
H3 H 1.298041 0.498326 0.395865 0.025 Uiso 1 1 calc R U . . .
O3 O 1.48123(15) 0.33014(13) 0.19943(12) 0.0198(3) Uani 1 1 d . . . . .
C13 C 0.5741(2) 0.57735(18) 0.39828(17) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.626139 0.521859 0.410266 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5312(2) 0.65594(19) 0.48553(17) 0.0195(4) Uani 1 1 d . . . . .
H14 H 0.553745 0.652278 0.554085 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8493(3) -0.05691(19) -0.40057(19) 0.0250(5) Uani 1 1 d . . . . .
C25 C 0.3382(3) 1.0244(2) 0.7360(2) 0.0324(6) Uani 1 1 d . . . . .
H25 H 0.372484 1.046199 0.679424 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2322(3) 1.0732(2) 0.9005(2) 0.0307(6) Uani 1 1 d . . . . .
H23 H 0.194451 1.126129 0.953569 0.037 Uiso 1 1 calc R U . . .
C35 C 1.0355(2) -0.1489(2) -0.4839(2) 0.0271(5) Uani 1 1 d . . . . .
H35 H 1.124802 -0.160162 -0.481838 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8438(2) 0.2925(2) -0.10694(19) 0.0255(5) Uani 1 1 d . . . . .
H27 H 0.923373 0.314603 -0.129904 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2374(3) 0.9628(2) 0.9055(2) 0.0327(6) Uani 1 1 d . . . . .
H22 H 0.203503 0.941493 0.962508 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2926(3) 0.8834(2) 0.8263(2) 0.0301(5) Uani 1 1 d . . . . .
H21 H 0.296331 0.809630 0.831174 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6606(3) 0.1603(2) -0.11834(19) 0.0284(5) Uani 1 1 d . . . . .
H29 H 0.614537 0.090719 -0.149627 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9539(3) -0.20806(19) -0.57169(19) 0.0270(5) Uani 1 1 d . . . . .
H36 H 0.988703 -0.258211 -0.628691 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6092(2) 0.2385(2) -0.03437(19) 0.0257(5) Uani 1 1 d . . . . .
H30 H 0.528390 0.219466 -0.011246 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2835(3) 1.1040(2) 0.8160(2) 0.0384(7) Uani 1 1 d . . . . .
H24 H 0.281535 1.178432 0.812523 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7692(3) -0.1178(2) -0.4890(2) 0.0275(5) Uani 1 1 d . . . . .
H38 H 0.679458 -0.108310 -0.490879 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8838(2) 0.50329(18) 0.24297(16) 0.0168(4) Uani 1 1 d . . . . .
C32 C 0.7853(3) 0.0208(2) -0.3142(2) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.695264 0.007227 -0.310203 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8460(3) 0.1088(2) -0.24156(19) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.936037 0.122229 -0.245330 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O5 99.60(6) . . y
O1 Zn1 O3 100.52(6) . 1_455 ?
O5 Zn1 O3 158.75(6) . 1_455 ?
O1 Zn1 N1 91.19(6) . . y
O5 Zn1 N1 85.67(6) . . y
O3 Zn1 N1 87.14(6) 1_455 . y
O1 Zn1 N2 91.47(6) . . y
O5 Zn1 N2 91.74(7) . . y
O3 Zn1 N2 94.52(7) 1_455 . y
N1 Zn1 N2 176.56(7) . . y
O1 Zn1 O4 161.09(6) . 1_455 ?
O5 Zn1 O4 99.00(6) . 1_455 ?
O3 Zn1 O4 60.62(6) 1_455 1_455 ?
N1 Zn1 O4 86.83(6) . 1_455 ?
N2 Zn1 O4 91.36(6) . 1_455 ?
O1 Zn1 C12 130.63(7) . 1_455 ?
O5 Zn1 C12 129.09(7) . 1_455 ?
O3 Zn1 C12 30.17(6) 1_455 1_455 ?
N1 Zn1 C12 85.59(7) . 1_455 ?
N2 Zn1 C12 94.32(7) . 1_455 ?
O4 Zn1 C12 30.47(6) 1_455 1_455 ?
C6 O1 Zn1 124.03(14) . . y
C17 N1 C13 117.29(19) . . ?
C17 N1 Zn1 118.77(14) . . ?
C13 N1 Zn1 123.94(15) . . ?
C5 C1 C2 107.75(19) . . ?
C5 C1 C6 126.5(2) . . ?
C2 C1 C6 125.6(2) . . ?
C5 C1 Fe2 70.11(12) . . ?
C2 C1 Fe2 69.84(12) . . ?
C6 C1 Fe2 121.94(14) . . ?
C11 Fe2 C7 41.45(8) . . ?
C11 Fe2 C1 113.53(9) . . ?
C7 Fe2 C1 146.46(9) . . ?
C11 Fe2 C2 108.54(9) . . ?
C7 Fe2 C2 115.50(9) . . ?
C1 Fe2 C2 41.08(8) . . ?
C11 Fe2 C10 40.75(9) . . ?
C7 Fe2 C10 68.83(9) . . ?
C1 Fe2 C10 107.44(9) . . ?
C2 Fe2 C10 131.89(9) . . ?
C11 Fe2 C5 145.14(9) . . ?
C7 Fe2 C5 172.17(9) . . ?
C1 Fe2 C5 40.89(9) . . ?
C2 Fe2 C5 68.65(9) . . ?
C10 Fe2 C5 113.91(9) . . ?
C11 Fe2 C3 133.10(9) . . ?
C7 Fe2 C3 110.13(9) . . ?
C1 Fe2 C3 68.55(9) . . ?
C2 Fe2 C3 40.40(9) . . ?
C10 Fe2 C3 171.62(9) . . ?
C5 Fe2 C3 68.29(9) . . ?
C11 Fe2 C8 69.04(9) . . ?
C7 Fe2 C8 40.81(9) . . ?
C1 Fe2 C8 170.90(9) . . ?
C2 Fe2 C8 147.58(9) . . ?
C10 Fe2 C8 68.39(9) . . ?
C5 Fe2 C8 132.33(9) . . ?
C3 Fe2 C8 116.65(9) . . ?
C11 Fe2 C4 172.86(9) . . ?
C7 Fe2 C4 133.43(9) . . ?
C1 Fe2 C4 68.46(9) . . ?
C2 Fe2 C4 68.11(9) . . ?
C10 Fe2 C4 146.12(9) . . ?
C5 Fe2 C4 40.55(9) . . ?
C3 Fe2 C4 40.39(9) . . ?
C8 Fe2 C4 110.13(9) . . ?
C11 Fe2 C9 68.43(9) . . ?
C7 Fe2 C9 68.37(9) . . ?
C1 Fe2 C9 131.30(9) . . ?
C2 Fe2 C9 170.90(9) . . ?
C10 Fe2 C9 40.39(9) . . ?
C5 Fe2 C9 108.58(9) . . ?
C3 Fe2 C9 147.67(9) . . ?
C8 Fe2 C9 40.46(9) . . ?
C4 Fe2 C9 115.87(9) . . ?
C30 N2 C26 116.5(2) . . ?
C30 N2 Zn1 124.64(16) . . ?
C26 N2 Zn1 118.49(15) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 Fe2 70.08(13) . . ?
C1 C2 Fe2 69.08(12) . . ?
C9 C10 C11 108.40(19) . . ?
C9 C10 Fe2 70.42(13) . . ?
C11 C10 Fe2 69.05(12) . . ?
C12 O4 Zn1 88.41(12) . 1_655 ?
C19 C18 C15 125.8(2) . . ?
N1 C17 C16 123.1(2) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C19 C20 124.4(2) . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe2 69.19(12) . . ?
C8 C9 Fe2 69.50(12) . . ?
C9 C8 C7 107.73(19) . . ?
C9 C8 Fe2 70.04(12) . . ?
C7 C8 Fe2 68.76(12) . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C19 119.0(2) . . ?
C25 C20 C19 123.0(2) . . ?
C35 C34 C33 120.1(2) . . ?
C8 C7 C11 107.92(19) . . ?
C8 C7 C12 125.6(2) . . ?
C11 C7 C12 126.4(2) . . ?
C8 C7 Fe2 70.43(12) . . ?
C11 C7 Fe2 69.20(12) . . ?
C12 C7 Fe2 123.40(14) . . ?
C16 C15 C14 116.9(2) . . ?
C16 C15 C18 119.4(2) . . ?
C14 C15 C18 123.7(2) . . ?
C4 C5 C1 107.75(19) . . ?
C4 C5 Fe2 70.03(12) . . ?
C1 C5 Fe2 69.00(12) . . ?
N2 C26 C27 124.1(2) . . ?
C3 C4 C5 108.2(2) . . ?
C3 C4 Fe2 69.60(12) . . ?
C5 C4 Fe2 69.42(12) . . ?
C10 C11 C7 107.56(19) . . ?
C10 C11 Fe2 70.20(12) . . ?
C7 C11 Fe2 69.35(12) . . ?
C27 C28 C29 117.3(2) . . ?
C27 C28 C31 118.9(2) . . ?
C29 C28 C31 123.8(2) . . ?
O3 C12 O4 120.28(19) . . ?
O3 C12 C7 120.35(19) . . ?
O4 C12 C7 119.36(19) . . ?
O3 C12 Zn1 59.24(11) . 1_655 ?
O4 C12 Zn1 61.12(11) . 1_655 ?
C7 C12 Zn1 177.96(15) . 1_655 ?
C38 C37 C36 120.0(2) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe2 69.52(12) . . ?
C4 C3 Fe2 70.01(13) . . ?
C12 O3 Zn1 90.59(13) . 1_655 ?
N1 C13 C14 123.1(2) . . ?
C13 C14 C15 119.3(2) . . ?
C38 C33 C34 118.6(2) . . ?
C38 C33 C32 117.2(2) . . ?
C34 C33 C32 124.2(2) . . ?
C24 C25 C20 120.9(2) . . ?
C24 C23 C22 119.3(2) . . ?
C36 C35 C34 120.3(2) . . ?
C28 C27 C26 119.3(2) . . ?
C23 C22 C21 120.5(2) . . ?
C22 C21 C20 120.9(2) . . ?
C30 C29 C28 119.8(2) . . ?
C37 C36 C35 119.7(2) . . ?
N2 C30 C29 122.9(2) . . ?
C23 C24 C25 120.3(2) . . ?
C37 C38 C33 121.2(2) . . ?
O2 C6 O1 125.5(2) . . ?
O2 C6 C1 118.51(19) . . ?
O1 C6 C1 116.03(19) . . ?
C31 C32 C33 125.2(2) . . ?
C32 C31 C28 125.2(2) . . ?
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
Zn1 O1 2.0120(15) . y
Zn1 O5 2.0781(15) . y
Zn1 O3 2.1589(16) 1_455 ?
Zn1 N1 2.1707(18) . y
Zn1 N2 2.1921(18) . y
Zn1 O4 2.2007(15) 1_455 y
Zn1 C12 2.512(2) 1_455 ?
O1 C6 1.273(3) . y
N1 C17 1.344(3) . ?
N1 C13 1.346(3) . ?
C1 C5 1.429(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.486(3) . ?
C1 Fe2 2.038(2) . ?
Fe2 C11 2.033(2) . ?
Fe2 C7 2.036(2) . ?
Fe2 C2 2.048(2) . ?
Fe2 C10 2.049(2) . ?
Fe2 C5 2.053(2) . ?
Fe2 C3 2.055(2) . ?
Fe2 C8 2.058(2) . ?
Fe2 C4 2.061(2) . ?
Fe2 C9 2.065(2) . ?
O2 C6 1.253(3) . ?
N2 C30 1.339(3) . ?
N2 C26 1.353(3) . ?
C2 C3 1.417(3) . ?
C10 C9 1.420(3) . ?
C10 C11 1.421(3) . ?
O4 C12 1.274(3) . ?
C18 C19 1.332(3) . ?
C18 C15 1.467(3) . ?
C17 C16 1.376(3) . ?
C16 C15 1.391(3) . ?
C19 C20 1.470(3) . ?
C9 C8 1.426(3) . ?
C8 C7 1.427(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.391(3) . ?
C34 C35 1.395(3) . ?
C34 C33 1.398(4) . ?
C7 C11 1.440(3) . ?
C7 C12 1.467(3) . ?
C15 C14 1.403(3) . ?
C5 C4 1.426(3) . ?
C26 C27 1.385(3) . ?
C4 C3 1.421(3) . ?
C28 C27 1.382(4) . ?
C28 C29 1.402(4) . ?
C28 C31 1.479(3) . ?
C12 O3 1.263(3) . ?
C37 C38 1.383(3) . ?
C37 C36 1.384(4) . ?
C13 C14 1.390(3) . ?
C33 C38 1.392(4) . ?
C33 C32 1.476(3) . ?
C25 C24 1.389(4) . ?
C23 C24 1.379(4) . ?
C23 C22 1.381(4) . ?
C35 C36 1.389(4) . ?
C22 C21 1.385(3) . ?
C29 C30 1.397(3) . ?
C32 C31 1.329(4) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
