#------------------------------------------------------------------------------
#$Date: 2021-12-05 03:08:43 +0200 (Sun, 05 Dec 2021) $
#$Revision: 271117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244008.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_7244008
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 Co Fe N2 O5'
_chemical_formula_weight         711.43
_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                106.27(3)
_cell_angle_beta                 91.968(17)
_cell_angle_gamma                93.26(2)
_cell_formula_units_Z            2
_cell_length_a                   10.241(6)
_cell_length_b                   12.460(9)
_cell_length_c                   13.234(9)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.8827
_cell_measurement_theta_min      3.2683
_cell_volume                     1616.2(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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      293
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_details
;
scan:
Number of images: 180
           Slice: 0.0000 - 360.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Phi
           Omega: 0.0000
             Chi: 0.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 17
           Slice: -24.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 90.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 180.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 270.0000
             XTD: 46.2985
          2theta: -10.1082

;
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku AFC7 Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1736
_diffrn_orient_matrix_UB_12      0.0051
_diffrn_orient_matrix_UB_13      -0.0315
_diffrn_orient_matrix_UB_21      -0.0070
_diffrn_orient_matrix_UB_22      0.0069
_diffrn_orient_matrix_UB_23      -0.0377
_diffrn_orient_matrix_UB_31      0.0087
_diffrn_orient_matrix_UB_32      0.0687
_diffrn_orient_matrix_UB_33      0.0109
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.2315
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            16238
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.575
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'
_exptl_crystal_colour            'dark wine'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2261
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+4.0625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             5193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound_5
_cod_database_code               7244008
_publcif_datablock.id            {c98fdf40-6621-4b34-b102-e4917d18db88}
_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.
;
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.786
_exptl_absorpt_special_details   none
_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
Co1 Co 0.60397(12) 0.45593(10) 0.15796(9) 0.0440(4) Uani 1 1 d . . . . .
Fe2 Fe 1.11478(13) 0.36089(11) 0.25059(10) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.5433(7) 0.5762(6) 0.2983(6) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.6646(8) 0.3388(7) 0.0135(6) 0.051(2) Uani 1 1 d . . . . .
O1 O 0.7735(6) 0.4466(5) 0.2363(4) 0.0471(17) Uani 1 1 d . . . . .
O2 O 0.8975(6) 0.5785(6) 0.1907(5) 0.059(2) Uani 1 1 d . . . . .
O3 O 1.4785(6) 0.3337(5) 0.2032(5) 0.0472(17) Uani 1 1 d . . . . .
O4 O 1.4030(6) 0.4282(5) 0.0981(5) 0.0457(17) Uani 1 1 d . . . . .
C1 C 0.9924(10) 0.4848(9) 0.3051(8) 0.050(3) Uani 1 1 d . . . . .
C2 C 1.1203(11) 0.5305(8) 0.3093(7) 0.049(3) Uani 1 1 d . . . . .
H2 H 1.150431 0.581636 0.274514 0.059 Uiso 1 1 calc R U . . .
C3 C 1.1962(10) 0.4848(9) 0.3764(8) 0.055(3) Uani 1 1 d . . . . .
H3 H 1.285068 0.501545 0.394361 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1142(12) 0.4097(9) 0.4112(7) 0.058(3) Uani 1 1 d . . . . .
H4 H 1.139816 0.367778 0.455654 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9872(10) 0.4087(9) 0.3676(8) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.913596 0.366358 0.377633 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8792(11) 0.5047(9) 0.2396(8) 0.051(3) Uani 1 1 d . . . . .
C7 C 1.2516(9) 0.3014(8) 0.1466(7) 0.040(2) Uani 1 1 d . . . . .
C8 C 1.2170(10) 0.2207(8) 0.2002(7) 0.049(3) Uani 1 1 d . . . . .
H8 H 1.273744 0.192263 0.241090 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0822(11) 0.1914(8) 0.1808(8) 0.055(3) Uani 1 1 d . . . . .
H9 H 1.034064 0.140162 0.206621 0.065 Uiso 1 1 calc R U . . .
C10 C 1.0317(10) 0.2539(8) 0.1145(7) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.945175 0.250529 0.089580 0.061 Uiso 1 1 calc R U . . .
C11 C 1.1387(10) 0.3228(7) 0.0933(6) 0.042(3) Uani 1 1 d . . . . .
H11 H 1.134360 0.372180 0.052235 0.050 Uiso 1 1 calc R U . . .
C12 C 1.3851(10) 0.3566(8) 0.1508(7) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.5754(9) 0.5747(8) 0.3966(8) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.629431 0.520785 0.406844 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5299(10) 0.6523(8) 0.4849(8) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.550567 0.648066 0.552590 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4544(10) 0.7345(8) 0.4697(8) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.4258(10) 0.7363(8) 0.3696(9) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.375368 0.791402 0.357124 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4711(10) 0.6570(8) 0.2868(7) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.450021 0.660170 0.218793 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4035(11) 0.8250(10) 0.5571(9) 0.077(4) Uani 1 1 d . . . . .
H18 H 0.371920 0.886343 0.539522 0.093 Uiso 1 1 calc R U . . .
C19 C 0.4001(12) 0.8250(10) 0.6507(9) 0.085(4) Uani 1 1 d . . . . .
H19 H 0.433909 0.765439 0.669992 0.102 Uiso 1 1 calc R U . . .
C20 C 0.3436(7) 0.9172(7) 0.7354(6) 0.067(3) Uani 1 1 d G . . . .
C21 C 0.3087(9) 0.8869(5) 0.8247(7) 0.105(5) Uani 1 1 d G . . . .
H21 H 0.320766 0.814941 0.829095 0.125 Uiso 1 1 calc R U . . .
C22 C 0.2557(8) 0.9643(8) 0.9075(5) 0.110(5) Uani 1 1 d G . . . .
H22 H 0.232274 0.944005 0.967261 0.131 Uiso 1 1 calc R U . . .
C23 C 0.2376(8) 1.0719(7) 0.9009(6) 0.091(4) Uani 1 1 d G . . . .
H23 H 0.202123 1.123624 0.956317 0.109 Uiso 1 1 calc R U . . .
C24 C 0.2725(8) 1.1022(5) 0.8116(8) 0.096(4) Uani 1 1 d G . . . .
H24 H 0.260462 1.174181 0.807207 0.116 Uiso 1 1 calc R U . . .
C25 C 0.3256(8) 1.0249(8) 0.7288(6) 0.094(4) Uani 1 1 d G . . . .
H25 H 0.348954 1.045118 0.669039 0.113 Uiso 1 1 calc R U . . .
C26 C 0.7793(10) 0.3599(9) -0.0238(7) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.825046 0.428263 0.008594 0.071 Uiso 1 1 calc R U . . .
C27 C 0.8352(11) 0.2873(10) -0.1071(8) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.916137 0.306554 -0.129366 0.084 Uiso 1 1 calc R U . . .
C28 C 0.7692(13) 0.1860(10) -0.1565(8) 0.067(4) Uani 1 1 d . . . . .
C29 C 0.6498(13) 0.1608(9) -0.1201(8) 0.074(4) Uani 1 1 d . . . . .
H29 H 0.602852 0.092659 -0.151335 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6006(10) 0.2404(9) -0.0348(8) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.519730 0.223661 -0.010918 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8319(14) 0.1051(11) -0.2441(10) 0.094(4) Uani 1 1 d . . . . .
H31 H 0.921122 0.120107 -0.248869 0.112 Uiso 1 1 calc R U . . .
C32 C 0.7828(15) 0.0224(9) -0.3100(10) 0.092(5) Uani 1 1 d . . . . .
H32 H 0.693913 0.005758 -0.305426 0.110 Uiso 1 1 calc R U . . .
C33 C 0.8490(8) -0.0558(5) -0.3980(5) 0.057(3) Uani 1 1 d G . . . .
C34 C 0.9822(7) -0.0721(5) -0.3983(5) 0.064(3) Uani 1 1 d G . . . .
H34 H 1.037704 -0.031759 -0.341629 0.077 Uiso 1 1 calc R U . . .
C35 C 1.0323(6) -0.1487(6) -0.4832(6) 0.076(4) Uani 1 1 d G . . . .
H35 H 1.121430 -0.159583 -0.483382 0.091 Uiso 1 1 calc R U . . .
C36 C 0.9494(9) -0.2090(5) -0.5678(5) 0.070(4) Uani 1 1 d G . . . .
H36 H 0.982919 -0.260252 -0.624663 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8162(8) -0.1927(6) -0.5676(5) 0.080(4) Uani 1 1 d G . . . .
H37 H 0.760680 -0.233098 -0.624191 0.096 Uiso 1 1 calc R U . . .
C38 C 0.7660(6) -0.1162(6) -0.4826(7) 0.072(3) Uani 1 1 d G . . . .
H38 H 0.676951 -0.105274 -0.482439 0.086 Uiso 1 1 calc R U . . .
O1W O 0.6635(6) 0.5935(4) 0.1066(4) 0.0493(17) Uani 1 1 d . . . . .
H1W H 0.749450 0.595611 0.127992 0.074 Uiso 1 1 d R U . . .
H2W H 0.656861 0.586501 0.045767 0.074 Uiso 1 1 d 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 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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 Co1 O1W 97.0(3) . . y
O1 Co1 O4 162.3(3) . 1_455 ?
O1 Co1 O3 100.8(3) . 1_455 ?
O1 Co1 N1 89.3(3) . . y
O1 Co1 N2 91.7(3) . . y
O1 Co1 C12 131.1(3) . 1_455 ?
O1W Co1 O4 100.4(3) . 1_455 ?
O1W Co1 N1 86.5(3) . . y
O1W Co1 O3 160.6(2) . 1_455 ?
O1W Co1 C12 131.1(3) . 1_455 ?
O1W Co1 N2 91.7(3) . . y
O3 Co1 N2 95.4(3) 1_455 . ?
O4 Co1 O3 61.5(2) 1_455 1_455 ?
O3 Co1 N1 86.1(3) 1_455 . ?
O4 Co1 N1 89.0(3) 1_455 . ?
O4 Co1 N2 90.5(3) 1_455 . ?
N1 Co1 N2 178.1(3) . . y
O4 Co1 C12 31.2(3) 1_455 1_455 ?
O3 Co1 C12 30.3(3) 1_455 1_455 ?
N1 Co1 C12 86.4(3) . 1_455 ?
N2 Co1 C12 94.2(3) . 1_455 ?
C7 Fe2 C11 40.8(3) . . ?
C7 Fe2 C1 146.3(5) . . ?
C11 Fe2 C1 114.3(4) . . ?
C7 Fe2 C2 115.7(4) . . ?
C11 Fe2 C2 108.4(4) . . ?
C1 Fe2 C2 40.0(3) . . ?
C7 Fe2 C10 68.6(4) . . ?
C11 Fe2 C10 41.4(3) . . ?
C1 Fe2 C10 108.6(4) . . ?
C2 Fe2 C10 132.0(4) . . ?
C7 Fe2 C4 133.9(4) . . ?
C11 Fe2 C4 172.6(5) . . ?
C1 Fe2 C4 67.7(4) . . ?
C2 Fe2 C4 68.2(4) . . ?
C10 Fe2 C4 145.7(5) . . ?
C7 Fe2 C3 110.7(4) . . ?
C11 Fe2 C3 133.0(4) . . ?
C1 Fe2 C3 67.4(4) . . ?
C2 Fe2 C3 40.6(3) . . ?
C10 Fe2 C3 172.1(5) . . ?
C4 Fe2 C3 40.2(4) . . ?
C7 Fe2 C5 172.3(5) . . ?
C11 Fe2 C5 145.7(4) . . ?
C1 Fe2 C5 40.9(4) . . ?
C2 Fe2 C5 68.4(4) . . ?
C10 Fe2 C5 114.0(4) . . ?
C4 Fe2 C5 40.2(4) . . ?
C3 Fe2 C5 67.8(4) . . ?
C7 Fe2 C8 40.8(3) . . ?
C11 Fe2 C8 68.8(4) . . ?
C1 Fe2 C8 171.6(5) . . ?
C2 Fe2 C8 147.7(4) . . ?
C10 Fe2 C8 68.2(4) . . ?
C4 Fe2 C8 110.2(4) . . ?
C3 Fe2 C8 116.7(4) . . ?
C5 Fe2 C8 132.4(5) . . ?
C7 Fe2 C9 68.2(4) . . ?
C11 Fe2 C9 69.0(4) . . ?
C1 Fe2 C9 132.7(4) . . ?
C2 Fe2 C9 171.4(4) . . ?
C10 Fe2 C9 40.8(3) . . ?
C4 Fe2 C9 115.3(4) . . ?
C3 Fe2 C9 146.9(5) . . ?
C5 Fe2 C9 108.8(4) . . ?
C8 Fe2 C9 40.0(3) . . ?
C17 N1 C13 117.4(8) . . ?
C17 N1 Co1 118.4(7) . . ?
C13 N1 Co1 124.1(6) . . ?
C26 N2 C30 116.5(9) . . ?
C26 N2 Co1 118.8(7) . . ?
C30 N2 Co1 124.3(7) . . ?
C6 O1 Co1 126.9(7) . . ?
C12 O3 Co1 89.2(6) . 1_655 ?
C12 O4 Co1 88.7(6) . 1_655 ?
C2 C1 C5 109.0(10) . . ?
C2 C1 C6 126.3(12) . . ?
C5 C1 C6 124.5(11) . . ?
C2 C1 Fe2 70.0(5) . . ?
C5 C1 Fe2 69.9(5) . . ?
C6 C1 Fe2 122.7(6) . . ?
C1 C2 C3 107.3(10) . . ?
C1 C2 Fe2 70.0(5) . . ?
C3 C2 Fe2 70.0(5) . . ?
C4 C3 C2 108.3(10) . . ?
C4 C3 Fe2 69.9(6) . . ?
C2 C3 Fe2 69.4(5) . . ?
C3 C4 C5 108.4(10) . . ?
C3 C4 Fe2 69.9(6) . . ?
C5 C4 Fe2 70.0(5) . . ?
C4 C5 C1 106.9(10) . . ?
C4 C5 Fe2 69.8(5) . . ?
C1 C5 Fe2 69.2(5) . . ?
O1 C6 O2 124.9(11) . . ?
O1 C6 C1 117.7(11) . . ?
O2 C6 C1 117.4(11) . . ?
C11 C7 C8 109.0(9) . . ?
C11 C7 C12 126.4(10) . . ?
C8 C7 C12 124.5(9) . . ?
C11 C7 Fe2 69.9(5) . . ?
C8 C7 Fe2 70.6(5) . . ?
C12 C7 Fe2 123.8(6) . . ?
C9 C8 C7 108.1(9) . . ?
C9 C8 Fe2 70.3(5) . . ?
C7 C8 Fe2 68.6(5) . . ?
C8 C9 C10 108.2(10) . . ?
C8 C9 Fe2 69.7(5) . . ?
C10 C9 Fe2 69.0(5) . . ?
C9 C10 C11 107.8(9) . . ?
C9 C10 Fe2 70.2(5) . . ?
C11 C10 Fe2 68.8(5) . . ?
C7 C11 C10 107.0(9) . . ?
C7 C11 Fe2 69.4(5) . . ?
C10 C11 Fe2 69.8(5) . . ?
O3 C12 O4 120.5(9) . . ?
O3 C12 C7 121.3(10) . . ?
O4 C12 C7 118.1(10) . . ?
O3 C12 Co1 60.5(5) . 1_655 ?
O4 C12 Co1 60.1(5) . 1_655 ?
C7 C12 Co1 177.7(8) . 1_655 ?
N1 C13 C14 121.9(9) . . ?
C15 C14 C13 118.9(10) . . ?
C16 C15 C14 118.2(9) . . ?
C16 C15 C18 117.4(11) . . ?
C14 C15 C18 124.3(11) . . ?
C15 C16 C17 120.1(10) . . ?
N1 C17 C16 123.4(10) . . ?
C19 C18 C15 125.6(13) . . ?
C18 C19 C20 123.4(13) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C19 114.8(8) . . ?
C25 C20 C19 125.2(8) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
N2 C26 C27 124.5(10) . . ?
C28 C27 C26 118.8(11) . . ?
C27 C28 C29 118.5(10) . . ?
C27 C28 C31 119.0(12) . . ?
C29 C28 C31 122.5(12) . . ?
C28 C29 C30 118.6(11) . . ?
N2 C30 C29 123.1(10) . . ?
C32 C31 C28 129.2(15) . . ?
C31 C32 C33 127.6(14) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C32 125.0(8) . . ?
C38 C33 C32 115.0(8) . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
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
Co1 O1 2.017(7) . y
Co1 O1W 2.082(6) . y
Co1 O4 2.153(6) 1_455 y
Co1 O3 2.161(6) 1_455 y
Co1 N1 2.170(7) . y
Co1 N2 2.189(7) . y
Co1 C12 2.483(10) 1_455 ?
Fe2 C7 2.021(8) . ?
Fe2 C11 2.028(8) . ?
Fe2 C1 2.033(9) . ?
Fe2 C2 2.034(9) . ?
Fe2 C10 2.041(9) . ?
Fe2 C4 2.041(10) . ?
Fe2 C3 2.041(9) . ?
Fe2 C5 2.042(9) . ?
Fe2 C8 2.048(8) . ?
Fe2 C9 2.057(10) . ?
N1 C17 1.322(10) . ?
N1 C13 1.335(11) . ?
N2 C26 1.330(11) . ?
N2 C30 1.335(11) . ?
O1 C6 1.260(11) . y
O2 C6 1.274(11) . y
O3 C12 1.255(10) . y
O4 C12 1.286(10) . y
C1 C2 1.391(12) . ?
C1 C5 1.423(13) . ?
C1 C6 1.497(14) . ?
C2 C3 1.415(12) . ?
C3 C4 1.403(13) . ?
C4 C5 1.403(12) . ?
C7 C11 1.410(11) . ?
C7 C8 1.420(12) . ?
C7 C12 1.488(12) . ?
C8 C9 1.404(12) . ?
C9 C10 1.428(12) . ?
C10 C11 1.438(12) . ?
C13 C14 1.405(11) . ?
C14 C15 1.372(13) . ?
C15 C16 1.352(13) . ?
C15 C18 1.503(13) . ?
C16 C17 1.368(12) . ?
C18 C19 1.240(13) . ?
C19 C20 1.520(12) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C26 C27 1.381(12) . ?
C27 C28 1.374(14) . ?
C28 C29 1.382(14) . ?
C28 C31 1.497(14) . ?
C29 C30 1.408(12) . ?
C31 C32 1.217(14) . ?
C32 C33 1.503(12) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
