# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc271nqp
_database_code_depnum_ccdc_archive 'CCDC 2057182'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Cl2 Fe2 Mn N0 O7'
_chemical_formula_weight         788.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   45.506(9)
_cell_length_b                   9.888(2)
_cell_length_c                   8.1578(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.89(3)
_cell_angle_gamma                90
_cell_volume                     3662.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3732
_cell_measurement_theta_min      2.4604
_cell_measurement_theta_max      27.5339

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   0
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17874
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3230
_reflns_number_gt                2898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+10.2521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3230
_refine_ls_number_parameters     222
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19574(2) 0.26000(7) 0.16275(9) 0.0380(3) Uani 1 1 d . . . . .
Mn1 Mn 0.0000 0.5000 0.5000 0.0507(4) Uani 1 2 d DS . P . .
Cl1 Cl 0.10123(5) 0.1008(3) 0.6695(4) 0.1223(11) Uani 1 1 d . . . . .
C4 C 0.17576(11) 0.3615(5) 0.3441(6) 0.0393(11) Uani 1 1 d . . . . .
C14 C 0.08719(11) 0.3290(6) 0.4906(7) 0.0482(14) Uani 1 1 d . . . . .
O1 O 0.0000 0.3997(7) 0.7500 0.0525(15) Uani 1 2 d DS T P . .
C11 C 0.14520(11) 0.3462(5) 0.3897(6) 0.0423(12) Uani 1 1 d . . . . .
C5 C 0.18625(12) 0.4543(5) 0.2252(7) 0.0450(13) Uani 1 1 d . . . . .
H5 H 0.1741 0.5179 0.1580 0.054 Uiso 1 1 calc R U . . .
O4 O 0.05148(9) 0.2983(6) 0.6874(5) 0.0674(13) Uani 1 1 d . . . . .
O3 O 0.03658(8) 0.3797(5) 0.4432(5) 0.0661(13) Uani 1 1 d . . . . .
C2 C 0.22606(12) 0.3368(6) 0.3335(7) 0.0472(13) Uani 1 1 d . . . . .
H2 H 0.2463 0.3039 0.3548 0.057 Uiso 1 1 calc R U . . .
C1 C 0.21716(13) 0.4381(6) 0.2220(7) 0.0505(14) Uani 1 1 d . . . . .
H1 H 0.2300 0.4879 0.1515 0.061 Uiso 1 1 calc R U . . .
C17 C 0.05622(12) 0.3326(7) 0.5474(7) 0.0519(15) Uani 1 1 d . . . . .
O2 O -0.03021(12) 0.3543(7) 0.3852(6) 0.0780(16) Uani 1 1 d D . . . .
C3 C 0.20087(11) 0.2879(6) 0.4111(7) 0.0430(12) Uani 1 1 d . . . . .
H3 H 0.2008 0.2170 0.4950 0.052 Uiso 1 1 calc R U . . .
C15 C 0.09552(13) 0.4307(7) 0.3844(8) 0.0602(17) Uani 1 1 d . . . . .
H15 H 0.0816 0.4943 0.3466 0.072 Uiso 1 1 calc R U . . .
C12 C 0.13695(13) 0.2452(6) 0.4936(8) 0.0513(15) Uani 1 1 d . . . . .
H12 H 0.1508 0.1815 0.5315 0.062 Uiso 1 1 calc R U . . .
C13 C 0.10876(13) 0.2366(6) 0.5420(8) 0.0526(15) Uani 1 1 d . . . . .
C16 C 0.12356(13) 0.4396(7) 0.3344(8) 0.0563(15) Uani 1 1 d . . . . .
H16 H 0.1283 0.5084 0.2630 0.068 Uiso 1 1 calc R U . . .
C9 C 0.16540(16) 0.1332(8) 0.0529(10) 0.076(2) Uani 1 1 d . . . . .
H9 H 0.1450 0.1213 0.0814 0.091 Uiso 1 1 calc R U . . .
C10 C 0.17538(19) 0.2217(7) -0.0629(9) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.1630 0.2861 -0.1276 0.084 Uiso 1 1 calc R U . . .
C7 C 0.21484(18) 0.1110(9) 0.0366(11) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.2353 0.0804 0.0538 0.098 Uiso 1 1 calc R U . . .
C6 C 0.20472(19) 0.2083(8) -0.0705(9) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.2169 0.2610 -0.1417 0.087 Uiso 1 1 calc R U . . .
C8 C 0.1904(2) 0.0607(6) 0.1189(9) 0.084(3) Uani 1 1 d . . . . .
H8 H 0.1906 -0.0121 0.2005 0.101 Uiso 1 1 calc R U . . .
H2W H -0.0304(13) 0.2692(16) 0.404(6) 0.06(2) Uiso 1 1 d D . . . .
H2WA H -0.040(2) 0.366(4) 0.293(7) 0.16(5) Uiso 1 1 d D . . . .
H1W H 0.0129(13) 0.338(6) 0.759(12) 0.10(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C8 2.015(6) . ?
Fe1 C7 2.026(7) . ?
Fe1 C9 2.028(7) . ?
Fe1 C2 2.040(6) . ?
Fe1 C10 2.040(7) . ?
Fe1 C5 2.041(5) . ?
Fe1 C6 2.039(7) . ?
Fe1 C3 2.042(5) . ?
Fe1 C1 2.054(6) . ?
Fe1 C4 2.050(5) . ?
Mn1 O3 2.122(4) . ?
Mn1 O3 2.122(4) 5_566 ?
Mn1 O2 2.161(5) 5_566 ?
Mn1 O2 2.161(5) . ?
Mn1 O1 2.268(3) 5_566 ?
Mn1 O1 2.268(3) . ?
Cl1 C13 1.746(6) . ?
C4 C5 1.440(7) . ?
C4 C3 1.431(7) . ?
C4 C11 1.472(7) . ?
C14 C13 1.385(8) . ?
C14 C15 1.396(9) . ?
C14 C17 1.513(7) . ?
O1 Mn1 2.268(3) 2_556 ?
O1 H1W 0.849(10) . ?
C11 C12 1.378(8) . ?
C11 C16 1.402(8) . ?
C5 C1 1.418(8) . ?
C5 H5 0.9800 . ?
O4 C17 1.224(7) . ?
O3 C17 1.279(7) . ?
C2 C1 1.395(8) . ?
C2 C3 1.431(8) . ?
C2 H2 0.9800 . ?
C1 H1 0.9800 . ?
O2 H2W 0.855(10) . ?
O2 H2WA 0.854(10) . ?
C3 H3 0.9800 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9300 . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C9 C10 1.386(11) . ?
C9 C8 1.418(11) . ?
C9 H9 0.9800 . ?
C10 C6 1.347(11) . ?
C10 H10 0.9800 . ?
C7 C6 1.358(11) . ?
C7 C8 1.429(12) . ?
C7 H7 0.9800 . ?
C6 H6 0.9800 . ?
C8 H8 0.9800 . ?

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
C8 Fe1 C7 41.4(3) . . ?
C8 Fe1 C9 41.1(3) . . ?
C7 Fe1 C9 68.2(3) . . ?
C8 Fe1 C2 123.6(3) . . ?
C7 Fe1 C2 108.9(3) . . ?
C9 Fe1 C2 160.2(3) . . ?
C8 Fe1 C10 67.4(3) . . ?
C7 Fe1 C10 65.8(3) . . ?
C9 Fe1 C10 39.9(3) . . ?
C2 Fe1 C10 158.5(3) . . ?
C8 Fe1 C5 160.0(4) . . ?
C7 Fe1 C5 156.4(3) . . ?
C9 Fe1 C5 122.9(3) . . ?
C2 Fe1 C5 67.9(2) . . ?
C10 Fe1 C5 108.0(3) . . ?
C8 Fe1 C6 67.6(3) . . ?
C7 Fe1 C6 39.0(3) . . ?
C9 Fe1 C6 66.8(3) . . ?
C2 Fe1 C6 124.2(3) . . ?
C10 Fe1 C6 38.6(3) . . ?
C5 Fe1 C6 121.9(3) . . ?
C8 Fe1 C3 108.2(3) . . ?
C7 Fe1 C3 125.3(3) . . ?
C9 Fe1 C3 123.4(3) . . ?
C2 Fe1 C3 41.0(2) . . ?
C10 Fe1 C3 159.2(3) . . ?
C5 Fe1 C3 68.7(2) . . ?
C6 Fe1 C3 160.6(3) . . ?
C8 Fe1 C1 158.4(4) . . ?
C7 Fe1 C1 122.0(3) . . ?
C9 Fe1 C1 158.7(3) . . ?
C2 Fe1 C1 39.8(2) . . ?
C10 Fe1 C1 123.4(3) . . ?
C5 Fe1 C1 40.5(2) . . ?
C6 Fe1 C1 108.2(3) . . ?
C3 Fe1 C1 68.3(2) . . ?
C8 Fe1 C4 123.5(3) . . ?
C7 Fe1 C4 161.6(3) . . ?
C9 Fe1 C4 107.4(2) . . ?
C2 Fe1 C4 68.8(2) . . ?
C10 Fe1 C4 123.1(3) . . ?
C5 Fe1 C4 41.2(2) . . ?
C6 Fe1 C4 157.4(3) . . ?
C3 Fe1 C4 40.9(2) . . ?
C1 Fe1 C4 68.7(2) . . ?
O3 Mn1 O3 180.0 . 5_566 ?
O3 Mn1 O2 89.0(2) . 5_566 ?
O3 Mn1 O2 91.0(2) 5_566 5_566 ?
O3 Mn1 O2 91.0(2) . . ?
O3 Mn1 O2 89.0(2) 5_566 . ?
O2 Mn1 O2 180.0 5_566 . ?
O3 Mn1 O1 90.04(16) . 5_566 ?
O3 Mn1 O1 89.96(16) 5_566 5_566 ?
O2 Mn1 O1 93.40(19) 5_566 5_566 ?
O2 Mn1 O1 86.60(19) . 5_566 ?
O3 Mn1 O1 89.96(16) . . ?
O3 Mn1 O1 90.04(16) 5_566 . ?
O2 Mn1 O1 86.60(19) 5_566 . ?
O2 Mn1 O1 93.40(19) . . ?
O1 Mn1 O1 180.0 5_566 . ?
C5 C4 C3 106.8(4) . . ?
C5 C4 C11 126.7(5) . . ?
C3 C4 C11 126.5(5) . . ?
C5 C4 Fe1 69.1(3) . . ?
C3 C4 Fe1 69.2(3) . . ?
C11 C4 Fe1 127.2(4) . . ?
C13 C14 C15 116.5(5) . . ?
C13 C14 C17 125.3(5) . . ?
C15 C14 C17 118.1(5) . . ?
Mn1 O1 Mn1 128.2(3) 2_556 . ?
Mn1 O1 H1W 106(6) 2_556 . ?
Mn1 O1 H1W 110(6) . . ?
C12 C11 C16 117.5(5) . . ?
C12 C11 C4 122.1(5) . . ?
C16 C11 C4 120.4(5) . . ?
C1 C5 C4 108.4(5) . . ?
C1 C5 Fe1 70.2(3) . . ?
C4 C5 Fe1 69.7(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C17 O3 Mn1 125.6(4) . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 Fe1 70.6(3) . . ?
C3 C2 Fe1 69.6(3) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Fe1 C2 H2 125.5 . . ?
C2 C1 C5 108.3(5) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 Fe1 69.2(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Fe1 C1 H1 125.9 . . ?
O4 C17 O3 124.1(5) . . ?
O4 C17 C14 120.4(5) . . ?
O3 C17 C14 115.4(5) . . ?
Mn1 O2 H2W 126(2) . . ?
Mn1 O2 H2WA 125(2) . . ?
H2W O2 H2WA 106(3) . . ?
C2 C3 C4 107.6(5) . . ?
C2 C3 Fe1 69.4(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe1 C3 H3 126.2 . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 122.0(5) . . ?
C12 C13 Cl1 116.4(4) . . ?
C14 C13 Cl1 121.6(4) . . ?
C15 C16 C11 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C10 C9 C8 106.7(7) . . ?
C10 C9 Fe1 70.5(4) . . ?
C8 C9 Fe1 69.0(4) . . ?
C10 C9 H9 126.6 . . ?
C8 C9 H9 126.6 . . ?
Fe1 C9 H9 126.6 . . ?
C6 C10 C9 109.9(7) . . ?
C6 C10 Fe1 70.7(4) . . ?
C9 C10 Fe1 69.6(4) . . ?
C6 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
Fe1 C10 H10 125.0 . . ?
C6 C7 C8 107.9(7) . . ?
C6 C7 Fe1 71.0(4) . . ?
C8 C7 Fe1 68.9(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C10 C6 C7 109.5(7) . . ?
C10 C6 Fe1 70.8(4) . . ?
C7 C6 Fe1 70.0(4) . . ?
C10 C6 H6 125.2 . . ?
C7 C6 H6 125.2 . . ?
Fe1 C6 H6 125.2 . . ?
C7 C8 C9 106.0(6) . . ?
C7 C8 Fe1 69.7(4) . . ?
C9 C8 Fe1 70.0(4) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
Fe1 C8 H8 127.0 . . ?

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
C5 C4 C11 C12 173.5(6) . . . . ?
C3 C4 C11 C12 -7.3(9) . . . . ?
Fe1 C4 C11 C12 83.1(7) . . . . ?
C5 C4 C11 C16 -9.7(8) . . . . ?
C3 C4 C11 C16 169.5(6) . . . . ?
Fe1 C4 C11 C16 -100.1(6) . . . . ?
C3 C4 C5 C1 -0.7(6) . . . . ?
C11 C4 C5 C1 178.6(5) . . . . ?
Fe1 C4 C5 C1 -59.9(4) . . . . ?
C3 C4 C5 Fe1 59.2(4) . . . . ?
C11 C4 C5 Fe1 -121.5(5) . . . . ?
C3 C2 C1 C5 -0.6(7) . . . . ?
Fe1 C2 C1 C5 58.6(4) . . . . ?
C3 C2 C1 Fe1 -59.2(4) . . . . ?
C4 C5 C1 C2 0.8(6) . . . . ?
Fe1 C5 C1 C2 -58.7(4) . . . . ?
C4 C5 C1 Fe1 59.5(4) . . . . ?
Mn1 O3 C17 O4 32.8(10) . . . . ?
Mn1 O3 C17 C14 -143.6(4) . . . . ?
C13 C14 C17 O4 32.8(10) . . . . ?
C15 C14 C17 O4 -143.6(7) . . . . ?
C13 C14 C17 O3 -150.7(6) . . . . ?
C15 C14 C17 O3 32.9(8) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
Fe1 C2 C3 C4 -59.6(4) . . . . ?
C1 C2 C3 Fe1 59.9(4) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C11 C4 C3 C2 -179.0(5) . . . . ?
Fe1 C4 C3 C2 59.4(4) . . . . ?
C5 C4 C3 Fe1 -59.1(4) . . . . ?
C11 C4 C3 Fe1 121.6(5) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C17 C14 C15 C16 176.2(6) . . . . ?
C16 C11 C12 C13 -0.4(9) . . . . ?
C4 C11 C12 C13 176.4(6) . . . . ?
C11 C12 C13 C14 -0.5(10) . . . . ?
C11 C12 C13 Cl1 178.4(5) . . . . ?
C15 C14 C13 C12 0.9(10) . . . . ?
C17 C14 C13 C12 -175.5(6) . . . . ?
C15 C14 C13 Cl1 -177.9(5) . . . . ?
C17 C14 C13 Cl1 5.7(9) . . . . ?
C14 C15 C16 C11 -0.4(11) . . . . ?
C12 C11 C16 C15 0.9(9) . . . . ?
C4 C11 C16 C15 -176.1(6) . . . . ?
C8 C9 C10 C6 -0.5(8) . . . . ?
Fe1 C9 C10 C6 59.3(5) . . . . ?
C8 C9 C10 Fe1 -59.8(5) . . . . ?
C9 C10 C6 C7 0.8(8) . . . . ?
Fe1 C10 C6 C7 59.5(5) . . . . ?
C9 C10 C6 Fe1 -58.7(5) . . . . ?
C8 C7 C6 C10 -0.7(8) . . . . ?
Fe1 C7 C6 C10 -59.9(5) . . . . ?
C8 C7 C6 Fe1 59.2(5) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
Fe1 C7 C8 C9 60.9(5) . . . . ?
C6 C7 C8 Fe1 -60.5(5) . . . . ?
C10 C9 C8 C7 0.0(7) . . . . ?
Fe1 C9 C8 C7 -60.8(5) . . . . ?
C10 C9 C8 Fe1 60.8(5) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.105


####################################################################### 
# 
# 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_6
_audit_block_doi                 10.5517/ccdc.csd.cc271nwv
_database_code_depnum_ccdc_archive 'CCDC 2057187'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C92 H64 Cl4 Fe4 Mn2 N4 O8)'
_chemical_formula_sum            'C46 H32 Cl2 Fe2 Mn N2 O4'
_chemical_formula_weight         914.28
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Mn Mn 0.3368 0.7283 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.625(8)
_cell_length_b                   10.241(2)
_cell_length_c                   8.9462(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.72(3)
_cell_angle_gamma                90
_cell_volume                     3892.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4913
_cell_measurement_theta_min      3.0374
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21467
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1084
	          2theta: -19.9517
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1084
	          2theta: -19.9517
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1084
	          2theta: -19.9517
;
_diffrn_measurement_device       
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4674
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0001
_diffrn_orient_matrix_UB_12      0.0172
_diffrn_orient_matrix_UB_13      0.0161
_diffrn_orient_matrix_UB_21      -0.0612
_diffrn_orient_matrix_UB_22      -0.0517
_diffrn_orient_matrix_UB_23      0.0558
_diffrn_orient_matrix_UB_31      0.0872
_diffrn_orient_matrix_UB_32      -0.0413
_diffrn_orient_matrix_UB_33      0.0572
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2288
_reflns_number_total             4016
_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       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.038
_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)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C21-C20 \\sim C19-C20 \\sim C18-C19 \\sim C21-C26 \\sim C21-C22 \\sim C23-C24
\\sim C25-C24 \\sim C25-C26
 \\sim C24-C27 \\sim C28-C27 \\sim C28-C29
 with sigma of 0.01
 N1-C29 \\sim N1-C25 \\sim N2-C26 \\sim N2-C18
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N1(0.5) N2(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) C21(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) C25(0.5)
 C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.19465(2) 0.75205(7) 0.16654(7) 0.0566(2) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 1.07156(9) 0.250000 0.0416(3) Uani 1 2 d S T P . .
Cl1 Cl 0.09399(3) 0.71692(14) 0.69117(13) 0.0783(5) Uani 1 1 d . . . . .
O1 O 0.02733(6) 0.9285(3) 0.3705(3) 0.0535(8) Uani 1 1 d . . . . .
O2 O 0.03990(6) 0.8955(3) 0.6134(3) 0.0564(8) Uani 1 1 d . . . . .
N1 N -0.0265(3) 1.2350(10) 0.1076(13) 0.043(3) Uani 0.5 1 d D . . A -1
N2 N 0.0180(3) 1.2650(10) 0.3427(15) 0.055(3) Uani 0.5 1 d D . . A -1
C1 C 0.1838(2) 0.5621(6) 0.1197(7) 0.106(2) Uani 1 1 d . U . . .
H1 H 0.182505 0.491029 0.192366 0.127 Uiso 1 1 calc R . . . .
C2 C 0.21031(15) 0.5996(6) 0.0494(7) 0.0937(19) Uani 1 1 d . U . . .
H2 H 0.231202 0.559696 0.065818 0.112 Uiso 1 1 calc R . . . .
C3 C 0.20255(16) 0.7022(7) -0.0466(6) 0.097(2) Uani 1 1 d . U . . .
H3 H 0.216693 0.746771 -0.111004 0.116 Uiso 1 1 calc R . . . .
C4 C 0.17096(17) 0.7298(7) -0.0361(7) 0.102(2) Uani 1 1 d . U . . .
H4 H 0.158818 0.797742 -0.092136 0.123 Uiso 1 1 calc R . . . .
C5 C 0.15937(15) 0.6437(8) 0.0647(8) 0.107(2) Uani 1 1 d . U . . .
H5 H 0.137643 0.640624 0.092823 0.128 Uiso 1 1 calc R . . . .
C6 C 0.20113(10) 0.7702(5) 0.3929(4) 0.0609(13) Uani 1 1 d . . . . .
H6 H 0.198797 0.700358 0.466084 0.073 Uiso 1 1 calc R . . . .
C7 C 0.22941(10) 0.8035(5) 0.3267(5) 0.0710(16) Uani 1 1 d . . . . .
H7 H 0.249877 0.760383 0.345849 0.085 Uiso 1 1 calc R . . . .
C8 C 0.22262(11) 0.9070(5) 0.2289(5) 0.0686(15) Uani 1 1 d . . . . .
H8 H 0.237619 0.948569 0.166583 0.082 Uiso 1 1 calc R . . . .
C9 C 0.19061(10) 0.9412(5) 0.2313(5) 0.0625(13) Uani 1 1 d . . . . .
H9 H 0.179703 1.010919 0.172812 0.075 Uiso 1 1 calc R . . . .
C10 C 0.17701(9) 0.8565(4) 0.3350(4) 0.0508(12) Uani 1 1 d . . . . .
C11 C 0.14376(9) 0.8595(4) 0.3719(5) 0.0485(11) Uani 1 1 d . . . . .
C12 C 0.12159(10) 0.9328(5) 0.2877(5) 0.0648(14) Uani 1 1 d . . . . .
H12 H 0.127603 0.978583 0.204979 0.078 Uiso 1 1 calc R . . . .
C13 C 0.09070(9) 0.9399(4) 0.3232(4) 0.0566(13) Uani 1 1 d . . . . .
H13 H 0.076386 0.988368 0.261883 0.068 Uiso 1 1 calc R . . . .
C14 C 0.08032(9) 0.8769(4) 0.4478(4) 0.0424(10) Uani 1 1 d . . . . .
C15 C 0.10285(9) 0.8028(4) 0.5314(4) 0.0482(11) Uani 1 1 d . . . . .
C16 C 0.13371(9) 0.7933(4) 0.4945(4) 0.0511(12) Uani 1 1 d . . . . .
H16 H 0.147897 0.741785 0.552861 0.061 Uiso 1 1 calc R . . . .
C17 C 0.04649(9) 0.9018(4) 0.4806(5) 0.0439(10) Uani 1 1 d . . . . .
C18 C 0.0417(3) 1.2753(12) 0.4500(14) 0.064(4) Uani 0.5 1 d D U . A -1
H18 H 0.050608 1.199552 0.491965 0.077 Uiso 0.5 1 calc R . . A -1
C19 C 0.0535(4) 1.3971(12) 0.5015(19) 0.084(5) Uani 0.5 1 d D U . A -1
H19 H 0.069642 1.403432 0.577711 0.101 Uiso 0.5 1 calc R . . A -1
C20 C 0.0397(4) 1.5087(14) 0.4319(18) 0.084(5) Uani 0.5 1 d D U . A -1
H20 H 0.047640 1.590417 0.460207 0.100 Uiso 0.5 1 calc R . . A -1
C21 C 0.0143(3) 1.5016(10) 0.3209(13) 0.078(4) Uani 0.5 1 d D . . A -1
C22 C -0.0011(16) 1.6117(9) 0.254(8) 0.083(5) Uani 0.5 1 d D U . A -1
H22 H 0.005628 1.695338 0.281665 0.100 Uiso 0.5 1 calc R . . A -1
C23 C -0.0260(3) 1.5947(10) 0.1481(13) 0.073(3) Uani 0.5 1 d D U . A -1
H23 H -0.037185 1.666873 0.109659 0.087 Uiso 0.5 1 calc R . . A -1
C24 C -0.0347(4) 1.4686(10) 0.0974(17) 0.067(4) Uani 0.5 1 d D U . A -1
C25 C -0.0191(2) 1.3564(10) 0.1571(11) 0.055(4) Uani 0.5 1 d D . . A -1
C26 C 0.0048(3) 1.3737(8) 0.2761(14) 0.042(4) Uani 0.5 1 d D U . A -1
C27 C -0.0593(4) 1.4491(10) -0.0140(16) 0.073(4) Uani 0.5 1 d D U . A -1
H27 H -0.071253 1.519954 -0.050627 0.087 Uiso 0.5 1 calc R . . A -1
C28 C -0.0662(2) 1.3234(8) -0.0707(11) 0.066(3) Uani 0.5 1 d D . . A -1
H28 H -0.081905 1.310027 -0.147857 0.080 Uiso 0.5 1 calc R . . A -1
C29 C -0.0486(2) 1.2187(9) -0.0066(11) 0.052(3) Uani 0.5 1 d D . . A -1
H29 H -0.052315 1.135137 -0.044676 0.062 Uiso 0.5 1 calc R . . A -1


_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
Fe1 C1 2.035(6) . ?
Fe1 C2 2.024(5) . ?
Fe1 C3 2.029(5) . ?
Fe1 C4 2.014(5) . ?
Fe1 C5 2.025(6) . ?
Fe1 C6 2.029(4) . ?
Fe1 C7 2.044(4) . ?
Fe1 C8 2.034(5) . ?
Fe1 C9 2.033(5) . ?
Fe1 C10 2.042(4) . ?
Mn1 O1 2.112(3) . ?
Mn1 O1 2.112(3) 2 ?
Mn1 O2 2.200(3) 6_575 ?
Mn1 O2 2.200(3) 5_576 ?
Mn1 N1 2.338(10) . ?
Mn1 N2 2.257(12) . ?
Cl1 C15 1.746(4) . ?
O1 C17 1.257(4) . ?
O2 C17 1.245(4) . ?
N1 C25 1.348(7) . ?
N1 C29 1.340(7) . ?
N2 C18 1.339(8) . ?
N2 C26 1.362(7) . ?
C1 H1 0.9800 . ?
C1 C2 1.391(7) . ?
C1 C5 1.394(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9800 . ?
C3 C4 1.387(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C6 C7 1.427(6) . ?
C6 C10 1.421(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.389(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.410(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.427(5) . ?
C10 C11 1.482(5) . ?
C11 C12 1.381(5) . ?
C11 C16 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(5) . ?
C14 C15 1.393(5) . ?
C14 C17 1.517(5) . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.408(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(7) . ?
C21 C22 1.411(8) . ?
C21 C26 1.419(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(7) . ?
C24 C25 1.410(7) . ?
C24 C27 1.402(7) . ?
C25 C26 1.423(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.406(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.405(7) . ?
C29 H29 0.9300 . ?

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
C1 Fe1 C7 122.0(3) . . ?
C1 Fe1 C10 124.2(2) . . ?
C2 Fe1 C1 40.1(2) . . ?
C2 Fe1 C3 39.8(2) . . ?
C2 Fe1 C5 66.9(2) . . ?
C2 Fe1 C6 124.3(2) . . ?
C2 Fe1 C7 108.1(2) . . ?
C2 Fe1 C8 122.2(2) . . ?
C2 Fe1 C9 157.2(3) . . ?
C2 Fe1 C10 160.7(3) . . ?
C3 Fe1 C1 67.6(2) . . ?
C3 Fe1 C6 160.3(2) . . ?
C3 Fe1 C7 123.9(2) . . ?
C3 Fe1 C8 108.4(2) . . ?
C3 Fe1 C9 122.2(2) . . ?
C3 Fe1 C10 157.7(2) . . ?
C4 Fe1 C1 67.6(3) . . ?
C4 Fe1 C2 67.0(2) . . ?
C4 Fe1 C3 40.1(2) . . ?
C4 Fe1 C5 40.0(2) . . ?
C4 Fe1 C6 157.7(3) . . ?
C4 Fe1 C7 160.2(3) . . ?
C4 Fe1 C8 125.0(3) . . ?
C4 Fe1 C9 108.4(2) . . ?
C4 Fe1 C10 122.4(2) . . ?
C5 Fe1 C1 40.2(2) . . ?
C5 Fe1 C3 67.3(2) . . ?
C5 Fe1 C6 122.3(2) . . ?
C5 Fe1 C7 157.8(3) . . ?
C5 Fe1 C8 161.4(3) . . ?
C5 Fe1 C9 125.0(3) . . ?
C5 Fe1 C10 108.3(2) . . ?
C6 Fe1 C1 107.6(2) . . ?
C6 Fe1 C7 41.03(16) . . ?
C6 Fe1 C8 68.07(19) . . ?
C6 Fe1 C9 68.67(19) . . ?
C6 Fe1 C10 40.87(15) . . ?
C8 Fe1 C1 156.9(3) . . ?
C8 Fe1 C7 39.84(17) . . ?
C8 Fe1 C10 68.41(17) . . ?
C9 Fe1 C1 161.1(3) . . ?
C9 Fe1 C7 68.17(19) . . ?
C9 Fe1 C8 40.58(16) . . ?
C9 Fe1 C10 41.00(15) . . ?
C10 Fe1 C7 68.73(17) . . ?
O1 Mn1 O1 92.16(16) . 2 ?
O1 Mn1 O2 88.32(10) . 6_575 ?
O1 Mn1 O2 88.32(10) 2 5_576 ?
O1 Mn1 O2 104.01(10) . 5_576 ?
O1 Mn1 O2 104.01(10) 2 6_575 ?
O1 Mn1 N1 89.8(2) 2 . ?
O1 Mn1 N1 175.3(3) . . ?
O1 Mn1 N2 162.3(2) 2 . ?
O1 Mn1 N2 105.3(2) . . ?
O2 Mn1 O2 162.36(16) 6_575 5_576 ?
O2 Mn1 N1 80.3(4) 5_576 . ?
O2 Mn1 N1 87.1(4) 6_575 . ?
O2 Mn1 N2 85.2(4) 5_576 . ?
O2 Mn1 N2 79.3(4) 6_575 . ?
N2 Mn1 N1 72.9(4) . . ?
C17 O1 Mn1 147.9(3) . . ?
C17 O2 Mn1 140.1(3) . 5_576 ?
C25 N1 Mn1 113.0(6) . . ?
C29 N1 Mn1 127.1(7) . . ?
C29 N1 C25 119.8(8) . . ?
C18 N2 Mn1 123.1(7) . . ?
C18 N2 C26 120.6(10) . . ?
C26 N2 Mn1 116.2(7) . . ?
Fe1 C1 H1 126.7 . . ?
C2 C1 Fe1 69.5(3) . . ?
C2 C1 H1 126.7 . . ?
C2 C1 C5 106.6(6) . . ?
C5 C1 Fe1 69.5(4) . . ?
C5 C1 H1 126.7 . . ?
Fe1 C2 H2 125.4 . . ?
C1 C2 Fe1 70.4(3) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 Fe1 70.3(3) . . ?
C3 C2 C1 109.3(6) . . ?
C3 C2 H2 125.4 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 69.9(3) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(6) . . ?
C4 C3 Fe1 69.4(3) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 70.5(3) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Fe1 70.4(3) . . ?
C5 C4 C3 108.4(6) . . ?
C5 C4 H4 125.8 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 70.3(4) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Fe1 69.6(3) . . ?
C4 C5 C1 108.4(6) . . ?
C4 C5 H5 125.8 . . ?
Fe1 C6 H6 126.0 . . ?
C7 C6 Fe1 70.0(2) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Fe1 70.0(2) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.1(4) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.0(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 Fe1 69.7(3) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 H7 126.1 . . ?
Fe1 C8 H8 125.3 . . ?
C7 C8 Fe1 70.4(3) . . ?
C7 C8 H8 125.3 . . ?
C7 C8 C9 109.4(4) . . ?
C9 C8 Fe1 69.7(3) . . ?
C9 C8 H8 125.3 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.8(3) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.7(4) . . ?
C10 C9 Fe1 69.8(3) . . ?
C10 C9 H9 126.1 . . ?
C6 C10 Fe1 69.1(2) . . ?
C6 C10 C9 107.1(4) . . ?
C6 C10 C11 127.4(4) . . ?
C9 C10 Fe1 69.2(2) . . ?
C9 C10 C11 125.4(4) . . ?
C11 C10 Fe1 126.3(3) . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 C16 117.1(4) . . ?
C16 C11 C10 122.0(4) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 115.6(4) . . ?
C13 C14 C17 116.6(4) . . ?
C15 C14 C17 127.7(4) . . ?
C14 C15 Cl1 121.9(3) . . ?
C16 C15 Cl1 115.7(3) . . ?
C16 C15 C14 122.4(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
O1 C17 C14 116.9(4) . . ?
O2 C17 O1 125.2(4) . . ?
O2 C17 C14 118.0(4) . . ?
N2 C18 H18 118.9 . . ?
N2 C18 C19 122.2(12) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.7 . . ?
C20 C19 C18 116.7(13) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(14) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 124.0(16) . . ?
C20 C21 C26 115.5(12) . . ?
C22 C21 C26 120.5(11) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(14) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(12) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 121.5(11) . . ?
C27 C24 C23 121.4(11) . . ?
C27 C24 C25 117.1(9) . . ?
N1 C25 C24 122.4(8) . . ?
N1 C25 C26 119.7(9) . . ?
C24 C25 C26 117.9(9) . . ?
N2 C26 C21 122.2(9) . . ?
N2 C26 C25 118.0(8) . . ?
C21 C26 C25 119.7(8) . . ?
C24 C27 H27 119.7 . . ?
C24 C27 C28 120.6(10) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 121.2 . . ?
C29 C28 C27 117.5(9) . . ?
C29 C28 H28 121.2 . . ?
N1 C29 C28 122.3(9) . . ?
N1 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?

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
Fe1 C1 C2 C3 -59.8(4) . . . . ?
Fe1 C1 C5 C4 59.4(4) . . . . ?
Fe1 C2 C3 C4 -59.5(4) . . . . ?
Fe1 C3 C4 C5 -60.5(4) . . . . ?
Fe1 C4 C5 C1 -59.8(4) . . . . ?
Fe1 C6 C7 C8 59.2(3) . . . . ?
Fe1 C6 C10 C9 -59.0(3) . . . . ?
Fe1 C6 C10 C11 120.4(4) . . . . ?
Fe1 C7 C8 C9 58.9(3) . . . . ?
Fe1 C8 C9 C10 59.8(3) . . . . ?
Fe1 C9 C10 C6 58.9(3) . . . . ?
Fe1 C9 C10 C11 -120.5(4) . . . . ?
Fe1 C10 C11 C12 -77.9(6) . . . . ?
Fe1 C10 C11 C16 104.4(4) . . . . ?
Mn1 O1 C17 O2 73.6(7) . . . . ?
Mn1 O1 C17 C14 -105.7(5) . . . . ?
Mn1 O2 C17 O1 -4.2(8) 5_576 . . . ?
Mn1 O2 C17 C14 175.0(3) 5_576 . . . ?
Mn1 N1 C25 C24 -173.4(11) . . . . ?
Mn1 N1 C25 C26 5.2(17) . . . . ?
Mn1 N1 C29 C28 170.7(9) . . . . ?
Mn1 N2 C18 C19 177.0(13) . . . . ?
Mn1 N2 C26 C21 -178.8(11) . . . . ?
Mn1 N2 C26 C25 1(2) . . . . ?
Cl1 C15 C16 C11 -178.6(3) . . . . ?
N1 C25 C26 N2 -4(2) . . . . ?
N1 C25 C26 C21 175.4(14) . . . . ?
N2 C18 C19 C20 -1(3) . . . . ?
C1 C2 C3 Fe1 59.8(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C1 C5 Fe1 -59.9(4) . . . . ?
C2 C1 C5 C4 -0.5(7) . . . . ?
C2 C3 C4 Fe1 59.9(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 Fe1 60.6(4) . . . . ?
C3 C4 C5 C1 0.7(7) . . . . ?
C5 C1 C2 Fe1 59.9(4) . . . . ?
C5 C1 C2 C3 0.2(7) . . . . ?
C6 C7 C8 Fe1 -58.7(3) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C6 C10 C11 C12 -168.2(4) . . . . ?
C6 C10 C11 C16 14.1(7) . . . . ?
C7 C6 C10 Fe1 59.9(3) . . . . ?
C7 C6 C10 C9 1.0(5) . . . . ?
C7 C6 C10 C11 -179.7(4) . . . . ?
C7 C8 C9 Fe1 -59.4(4) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 Fe1 -59.7(3) . . . . ?
C8 C9 C10 C6 -0.8(5) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C12 11.0(7) . . . . ?
C9 C10 C11 C16 -166.6(4) . . . . ?
C10 C6 C7 Fe1 -59.9(3) . . . . ?
C10 C6 C7 C8 -0.8(5) . . . . ?
C10 C11 C12 C13 -178.0(4) . . . . ?
C10 C11 C16 C15 176.7(4) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C12 C11 C16 C15 -1.1(6) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C12 C13 C14 C17 175.2(4) . . . . ?
C13 C14 C15 Cl1 -179.9(3) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C17 O1 28.4(6) . . . . ?
C13 C14 C17 O2 -150.9(4) . . . . ?
C14 C15 C16 C11 0.8(7) . . . . ?
C15 C14 C17 O1 -154.7(4) . . . . ?
C15 C14 C17 O2 25.9(6) . . . . ?
C16 C11 C12 C13 -0.2(7) . . . . ?
C17 C14 C15 Cl1 3.2(6) . . . . ?
C17 C14 C15 C16 -176.2(4) . . . . ?
C18 N2 C26 C21 -3(3) . . . . ?
C18 N2 C26 C25 176.6(15) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C20 C21 C22 177(5) . . . . ?
C19 C20 C21 C26 -4(2) . . . . ?
C20 C21 C22 C23 -179(4) . . . . ?
C20 C21 C26 N2 4(2) . . . . ?
C20 C21 C26 C25 -175.4(14) . . . . ?
C21 C22 C23 C24 -5(9) . . . . ?
C22 C21 C26 N2 -177(5) . . . . ?
C22 C21 C26 C25 4(5) . . . . ?
C22 C23 C24 C25 3(5) . . . . ?
C22 C23 C24 C27 -178(5) . . . . ?
C23 C24 C25 N1 -178.3(14) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C23 C24 C27 C28 175.5(13) . . . . ?
C24 C25 C26 N2 174.4(15) . . . . ?
C24 C25 C26 C21 -6(2) . . . . ?
C24 C27 C28 C29 3(2) . . . . ?
C25 N1 C29 C28 -5(2) . . . . ?
C25 C24 C27 C28 -5(2) . . . . ?
C26 N2 C18 C19 2(3) . . . . ?
C26 C21 C22 C23 2(9) . . . . ?
C27 C24 C25 N1 2(2) . . . . ?
C27 C24 C25 C26 -176.5(15) . . . . ?
C27 C28 C29 N1 2.0(19) . . . . ?
C29 N1 C25 C24 3(2) . . . . ?
C29 N1 C25 C26 -178.6(13) . . . . ?

_shelx_SHELXL_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'

#===END
####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc271nrq
_database_code_depnum_ccdc_archive 'CCDC 2057183'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cl2 Fe2 N0 Ni O7'
_chemical_formula_weight         787.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   45.368(9)
_cell_length_b                   9.959(2)
_cell_length_c                   8.0659(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.54(3)
_cell_angle_gamma                90
_cell_volume                     3633.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5084
_cell_measurement_theta_min      2.0937
_cell_measurement_theta_max      31.1378

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16316
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.602
_diffrn_reflns_theta_max         31.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5133
_reflns_number_gt                3806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+15.0942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5133
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.5000 0.0000 0.0417(2) Uani 1 2 d S . P . .
Fe1 Fe 0.80483(2) 0.25987(5) 0.34162(7) 0.03114(18) Uani 1 1 d . . . . .
Cl1 Cl 0.90024(4) 0.0985(2) -0.1611(3) 0.0970(7) Uani 1 1 d . . . . .
O3 O 1.0000 0.4071(5) -0.2500 0.0381(9) Uani 1 2 d S T P . .
C14 C 0.91371(9) 0.3295(5) 0.0126(5) 0.0388(9) Uani 1 1 d . . . . .
O1 O 0.96427(7) 0.3867(4) 0.0571(4) 0.0521(9) Uani 1 1 d . . . . .
C11 C 0.85568(9) 0.3458(4) 0.1146(5) 0.0348(8) Uani 1 1 d . . . . .
C1 C 0.82480(9) 0.3604(4) 0.1599(5) 0.0320(8) Uani 1 1 d . . . . .
O4 O 1.02883(8) 0.3580(4) 0.1087(4) 0.0593(10) Uani 1 1 d . . . . .
H4 H 1.0308 0.3701 0.2095 0.089 Uiso 1 1 calc R U . . .
C4 C 0.77442(9) 0.3348(5) 0.1655(5) 0.0402(10) Uani 1 1 d . . . . .
H4A H 0.7541 0.3021 0.1425 0.048 Uiso 1 1 calc R U . . .
O2 O 0.94888(7) 0.3004(4) -0.1891(4) 0.0543(9) Uani 1 1 d . . . . .
C2 C 0.81453(10) 0.4520(4) 0.2778(5) 0.0377(9) Uani 1 1 d . . . . .
H2 H 0.8269 0.5147 0.3462 0.045 Uiso 1 1 calc R U . . .
C17 C 0.94458(9) 0.3366(5) -0.0457(5) 0.0397(9) Uani 1 1 d . . . . .
C13 C 0.90549(10) 0.4322(5) 0.1164(6) 0.0466(11) Uani 1 1 d . . . . .
H13 H 0.9194 0.4964 0.1529 0.056 Uiso 1 1 calc R U . . .
C15 C 0.89252(10) 0.2343(5) -0.0362(6) 0.0442(11) Uani 1 1 d . . . . .
C5 C 0.79969(9) 0.2868(5) 0.0896(5) 0.0364(9) Uani 1 1 d . . . . .
H5 H 0.7999 0.2162 0.0050 0.044 Uiso 1 1 calc R U . . .
C3 C 0.78357(10) 0.4368(5) 0.2816(6) 0.0414(10) Uani 1 1 d . . . . .
H3 H 0.7708 0.4871 0.3519 0.050 Uiso 1 1 calc R U . . .
C16 C 0.86386(10) 0.2429(5) 0.0136(6) 0.0415(10) Uani 1 1 d . . . . .
H16 H 0.8500 0.1781 -0.0219 0.050 Uiso 1 1 calc R U . . .
C7 C 0.83531(13) 0.1347(6) 0.4579(8) 0.0650(16) Uani 1 1 d . . . . .
H7 H 0.8559 0.1240 0.4326 0.078 Uiso 1 1 calc R U . . .
C12 C 0.87704(10) 0.4412(5) 0.1668(6) 0.0449(11) Uani 1 1 d . . . . .
H12 H 0.8721 0.5112 0.2358 0.054 Uiso 1 1 calc R U . . .
C8 C 0.82480(17) 0.2213(6) 0.5721(7) 0.0658(17) Uani 1 1 d . . . . .
H8 H 0.8370 0.2857 0.6390 0.079 Uiso 1 1 calc R U . . .
C10 C 0.78567(15) 0.1094(7) 0.4639(9) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.7653 0.0773 0.4415 0.091 Uiso 1 1 calc R U . . .
C9 C 0.79486(16) 0.2079(7) 0.5758(7) 0.0691(17) Uani 1 1 d . . . . .
H9 H 0.7822 0.2587 0.6465 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8107(2) 0.0615(5) 0.3874(8) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.8110 -0.0104 0.3046 0.099 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
Ni1 O1 2.057(3) 5_765 ?
Ni1 O1 2.057(3) . ?
Ni1 O4 2.073(4) . ?
Ni1 O4 2.074(4) 5_765 ?
Ni1 O3 2.219(2) 5_765 ?
Ni1 O3 2.219(2) . ?
Fe1 C6 2.024(5) . ?
Fe1 C10 2.027(5) . ?
Fe1 C7 2.035(5) . ?
Fe1 C4 2.041(4) . ?
Fe1 C9 2.043(5) . ?
Fe1 C2 2.039(4) . ?
Fe1 C8 2.039(5) . ?
Fe1 C5 2.045(4) . ?
Fe1 C3 2.049(4) . ?
Fe1 C1 2.045(4) . ?
Cl1 C15 1.739(5) . ?
O3 Ni1 2.219(2) 2_754 ?
C14 C13 1.391(7) . ?
C14 C15 1.385(6) . ?
C14 C17 1.514(6) . ?
O1 C17 1.272(5) . ?
C11 C16 1.378(6) . ?
C11 C12 1.398(6) . ?
C11 C1 1.483(5) . ?
C1 C2 1.423(6) . ?
C1 C5 1.433(6) . ?
O4 H4 0.8200 . ?
C4 C3 1.421(7) . ?
C4 C5 1.424(6) . ?
C4 H4A 0.9800 . ?
O2 C17 1.241(5) . ?
C2 C3 1.416(6) . ?
C2 H2 0.9800 . ?
C13 C12 1.386(6) . ?
C13 H13 0.9300 . ?
C15 C16 1.394(6) . ?
C5 H5 0.9800 . ?
C3 H3 0.9800 . ?
C16 H16 0.9300 . ?
C7 C8 1.374(9) . ?
C7 C6 1.415(10) . ?
C7 H7 0.9800 . ?
C12 H12 0.9300 . ?
C8 C9 1.368(9) . ?
C8 H8 0.9800 . ?
C10 C9 1.375(10) . ?
C10 C6 1.417(10) . ?
C10 H10 0.9800 . ?
C9 H9 0.9800 . ?
C6 H6 0.9800 . ?

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 Ni1 O1 180.0 5_765 . ?
O1 Ni1 O4 89.26(16) 5_765 . ?
O1 Ni1 O4 90.74(16) . . ?
O1 Ni1 O4 90.74(16) 5_765 5_765 ?
O1 Ni1 O4 89.26(16) . 5_765 ?
O4 Ni1 O4 180.0 . 5_765 ?
O1 Ni1 O3 91.79(12) 5_765 5_765 ?
O1 Ni1 O3 88.21(12) . 5_765 ?
O4 Ni1 O3 86.88(13) . 5_765 ?
O4 Ni1 O3 93.12(13) 5_765 5_765 ?
O1 Ni1 O3 88.21(12) 5_765 . ?
O1 Ni1 O3 91.79(12) . . ?
O4 Ni1 O3 93.12(13) . . ?
O4 Ni1 O3 86.88(13) 5_765 . ?
O3 Ni1 O3 180.0 5_765 . ?
C6 Fe1 C10 41.0(3) . . ?
C6 Fe1 C7 40.8(3) . . ?
C10 Fe1 C7 68.0(3) . . ?
C6 Fe1 C4 123.8(3) . . ?
C10 Fe1 C4 108.5(2) . . ?
C7 Fe1 C4 160.4(2) . . ?
C6 Fe1 C9 67.6(3) . . ?
C10 Fe1 C9 39.5(3) . . ?
C7 Fe1 C9 67.1(3) . . ?
C4 Fe1 C9 123.3(2) . . ?
C6 Fe1 C2 159.1(3) . . ?
C10 Fe1 C2 157.9(3) . . ?
C7 Fe1 C2 122.6(2) . . ?
C4 Fe1 C2 68.21(19) . . ?
C9 Fe1 C2 122.6(2) . . ?
C6 Fe1 C8 66.9(3) . . ?
C10 Fe1 C8 66.1(3) . . ?
C7 Fe1 C8 39.4(3) . . ?
C4 Fe1 C8 158.5(3) . . ?
C9 Fe1 C8 39.2(3) . . ?
C2 Fe1 C8 108.5(2) . . ?
C6 Fe1 C5 108.2(2) . . ?
C10 Fe1 C5 124.1(3) . . ?
C7 Fe1 C5 123.9(2) . . ?
C4 Fe1 C5 40.79(17) . . ?
C9 Fe1 C5 159.3(3) . . ?
C2 Fe1 C5 68.64(18) . . ?
C8 Fe1 C5 159.8(3) . . ?
C6 Fe1 C3 159.3(3) . . ?
C10 Fe1 C3 122.6(3) . . ?
C7 Fe1 C3 157.8(3) . . ?
C4 Fe1 C3 40.67(19) . . ?
C9 Fe1 C3 107.6(2) . . ?
C2 Fe1 C3 40.53(17) . . ?
C8 Fe1 C3 123.0(2) . . ?
C5 Fe1 C3 68.76(18) . . ?
C6 Fe1 C1 123.3(3) . . ?
C10 Fe1 C1 160.4(3) . . ?
C7 Fe1 C1 107.9(2) . . ?
C4 Fe1 C1 68.63(16) . . ?
C9 Fe1 C1 158.4(3) . . ?
C2 Fe1 C1 40.78(16) . . ?
C8 Fe1 C1 123.7(2) . . ?
C5 Fe1 C1 41.02(17) . . ?
C3 Fe1 C1 68.69(17) . . ?
Ni1 O3 Ni1 130.7(2) . 2_754 ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C17 116.9(4) . . ?
C15 C14 C17 125.6(4) . . ?
C17 O1 Ni1 126.5(3) . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 C1 121.5(4) . . ?
C12 C11 C1 120.4(4) . . ?
C2 C1 C5 107.5(4) . . ?
C2 C1 C11 126.4(4) . . ?
C5 C1 C11 126.1(4) . . ?
C2 C1 Fe1 69.4(2) . . ?
C5 C1 Fe1 69.5(2) . . ?
C11 C1 Fe1 127.6(3) . . ?
Ni1 O4 H4 109.5 . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
Fe1 C4 H4A 125.7 . . ?
C3 C2 C1 108.9(4) . . ?
C3 C2 Fe1 70.1(2) . . ?
C1 C2 Fe1 69.8(2) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
Fe1 C2 H2 125.5 . . ?
O2 C17 O1 124.5(4) . . ?
O2 C17 C14 119.6(4) . . ?
O1 C17 C14 115.8(4) . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 Cl1 122.0(3) . . ?
C16 C15 Cl1 116.7(3) . . ?
C4 C5 C1 107.5(4) . . ?
C4 C5 Fe1 69.5(2) . . ?
C1 C5 Fe1 69.5(2) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 126.3 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 Fe1 69.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Fe1 C3 H3 126.3 . . ?
C11 C16 C15 121.1(4) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C8 C7 C6 106.8(6) . . ?
C8 C7 Fe1 70.4(3) . . ?
C6 C7 Fe1 69.2(3) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
Fe1 C7 H7 126.6 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C7 C8 C9 110.6(6) . . ?
C7 C8 Fe1 70.1(3) . . ?
C9 C8 Fe1 70.6(3) . . ?
C7 C8 H8 124.7 . . ?
C9 C8 H8 124.7 . . ?
Fe1 C8 H8 124.7 . . ?
C9 C10 C6 108.3(6) . . ?
C9 C10 Fe1 70.9(3) . . ?
C6 C10 Fe1 69.4(3) . . ?
C9 C10 H10 125.8 . . ?
C6 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C8 C9 C10 107.8(6) . . ?
C8 C9 Fe1 70.2(3) . . ?
C10 C9 Fe1 69.6(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Fe1 C9 H9 126.1 . . ?
C10 C6 C7 106.6(5) . . ?
C10 C6 Fe1 69.7(3) . . ?
C7 C6 Fe1 70.0(3) . . ?
C10 C6 H6 126.7 . . ?
C7 C6 H6 126.7 . . ?
Fe1 C6 H6 126.7 . . ?

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
C16 C11 C1 C2 172.0(4) . . . . ?
C12 C11 C1 C2 -11.3(6) . . . . ?
C16 C11 C1 C5 -9.7(6) . . . . ?
C12 C11 C1 C5 167.0(4) . . . . ?
C16 C11 C1 Fe1 81.2(5) . . . . ?
C12 C11 C1 Fe1 -102.2(5) . . . . ?
C5 C1 C2 C3 -0.2(5) . . . . ?
C11 C1 C2 C3 178.4(4) . . . . ?
Fe1 C1 C2 C3 -59.4(3) . . . . ?
C5 C1 C2 Fe1 59.3(3) . . . . ?
C11 C1 C2 Fe1 -122.2(4) . . . . ?
Ni1 O1 C17 O2 30.3(7) . . . . ?
Ni1 O1 C17 C14 -146.1(3) . . . . ?
C13 C14 C17 O2 -143.1(5) . . . . ?
C15 C14 C17 O2 32.9(7) . . . . ?
C13 C14 C17 O1 33.6(6) . . . . ?
C15 C14 C17 O1 -150.4(5) . . . . ?
C15 C14 C13 C12 -1.3(7) . . . . ?
C17 C14 C13 C12 175.0(5) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C17 C14 C15 C16 -174.5(5) . . . . ?
C13 C14 C15 Cl1 -178.2(4) . . . . ?
C17 C14 C15 Cl1 5.8(7) . . . . ?
C3 C4 C5 C1 0.0(5) . . . . ?
Fe1 C4 C5 C1 -59.3(3) . . . . ?
C3 C4 C5 Fe1 59.3(3) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
C11 C1 C5 C4 -178.5(4) . . . . ?
Fe1 C1 C5 C4 59.3(3) . . . . ?
C2 C1 C5 Fe1 -59.2(3) . . . . ?
C11 C1 C5 Fe1 122.2(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
Fe1 C2 C3 C4 -59.1(3) . . . . ?
C1 C2 C3 Fe1 59.3(3) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
Fe1 C4 C3 C2 59.1(3) . . . . ?
C5 C4 C3 Fe1 -59.2(3) . . . . ?
C12 C11 C16 C15 -0.4(7) . . . . ?
C1 C11 C16 C15 176.3(4) . . . . ?
C14 C15 C16 C11 -0.6(8) . . . . ?
Cl1 C15 C16 C11 179.1(4) . . . . ?
C14 C13 C12 C11 0.3(8) . . . . ?
C16 C11 C12 C13 0.6(7) . . . . ?
C1 C11 C12 C13 -176.2(4) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
Fe1 C7 C8 C9 59.2(4) . . . . ?
C6 C7 C8 Fe1 -59.9(4) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
Fe1 C8 C9 C10 59.8(4) . . . . ?
C7 C8 C9 Fe1 -58.9(4) . . . . ?
C6 C10 C9 C8 -0.6(7) . . . . ?
Fe1 C10 C9 C8 -60.1(4) . . . . ?
C6 C10 C9 Fe1 59.5(4) . . . . ?
C9 C10 C6 C7 0.2(7) . . . . ?
Fe1 C10 C6 C7 60.6(4) . . . . ?
C9 C10 C6 Fe1 -60.5(4) . . . . ?
C8 C7 C6 C10 0.3(6) . . . . ?
Fe1 C7 C6 C10 -60.4(4) . . . . ?
C8 C7 C6 Fe1 60.7(4) . . . . ?

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
O4 H4 O1 0.82 1.89 2.704(5) 176.5 2_755
O4 H4 O1 0.82 1.89 2.704(5) 176.5 2_755

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.092


####################################################################### 
# 
# 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_5
_audit_block_doi                 10.5517/ccdc.csd.cc271nvt
_database_code_depnum_ccdc_archive 'CCDC 2057186'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H46 Cl2 F4 Fe2 N12 Ni2 O6'
_chemical_formula_weight         1407.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.381(2)
_cell_length_b                   11.074(2)
_cell_length_c                   13.337(3)
_cell_angle_alpha                96.62(3)
_cell_angle_beta                 95.19(3)
_cell_angle_gamma                92.49(3)
_cell_volume                     1514.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4111
_cell_measurement_theta_min      2.2664
_cell_measurement_theta_max      27.8844

_exptl_crystal_description       Prism
_exptl_crystal_colour            red-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9316
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            16042
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7144
_reflns_number_gt                5397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.5292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     0
_atom_sites_solution_secondary   0
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7144
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5231(3) 0.1961(2) 1.0804(2) 0.0392(7) Uani 1 1 d . . . . .
C2 C 0.5108(3) 0.1663(2) 1.1805(2) 0.0451(7) Uani 1 1 d . . . . .
H2 H 0.4432 0.1118 1.2004 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6137(3) 0.2283(3) 1.2459(2) 0.0523(8) Uani 1 1 d . . . . .
H3 H 0.6295 0.2243 1.3190 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6890(3) 0.2970(3) 1.1881(2) 0.0522(8) Uani 1 1 d . . . . .
H4 H 0.7659 0.3496 1.2141 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6334(3) 0.2788(3) 1.0866(2) 0.0463(7) Uani 1 1 d . . . . .
H5 H 0.6651 0.3167 1.0300 0.056 Uiso 1 1 calc R U . . .
C6 C 0.3233(4) 0.3940(4) 1.2113(5) 0.0878(14) Uani 1 1 d . . . . .
H6 H 0.2495 0.3373 1.2158 0.105 Uiso 1 1 calc R U . . .
C7 C 0.3565(5) 0.4430(5) 1.1226(4) 0.0941(16) Uani 1 1 d . . . . .
H7 H 0.3098 0.4267 1.0548 0.113 Uiso 1 1 calc R U . . .
C8 C 0.4669(5) 0.5200(4) 1.1504(4) 0.0892(15) Uani 1 1 d . . . . .
H8 H 0.5125 0.5665 1.1049 0.107 Uiso 1 1 calc R U . . .
C9 C 0.5008(5) 0.5204(3) 1.2535(4) 0.0811(13) Uani 1 1 d . . . . .
H9 H 0.5755 0.5662 1.2924 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4152(4) 0.4424(3) 1.2918(3) 0.0743(12) Uani 1 1 d . . . . .
H10 H 0.4172 0.4250 1.3623 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4366(3) 0.1498(2) 0.9897(2) 0.0368(6) Uani 1 1 d . . . . .
C12 C 0.4718(3) 0.1644(2) 0.8934(2) 0.0387(6) Uani 1 1 d . . . . .
H12 H 0.5495 0.2064 0.8867 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3200(3) 0.0866(3) 0.9956(2) 0.0507(8) Uani 1 1 d . . . . .
H13 H 0.2931 0.0760 1.0588 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2434(3) 0.0391(3) 0.9093(2) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.1660 -0.0034 0.9161 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2765(3) 0.0521(2) 0.81292(19) 0.0339(6) Uani 1 1 d . . . . .
C16 C 0.3929(3) 0.1172(2) 0.80722(19) 0.0345(6) Uani 1 1 d . . . . .
C17 C 0.1889(3) -0.0060(2) 0.7234(2) 0.0333(6) Uani 1 1 d . . . . .
C18 C -0.0640(3) -0.4094(3) 0.1534(2) 0.0491(8) Uani 1 1 d . . . . .
C19 C -0.1310(3) -0.3488(3) 0.2251(2) 0.0474(8) Uani 1 1 d . . . . .
H19 H -0.2191 -0.3665 0.2271 0.057 Uiso 1 1 calc R U . . .
C20 C -0.0646(3) -0.2604(2) 0.2945(2) 0.0382(6) Uani 1 1 d . . . . .
H20 H -0.1094 -0.2190 0.3439 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0654(3) -0.2312(2) 0.29336(19) 0.0325(6) Uani 1 1 d . . . . .
C22 C 0.1265(3) -0.2972(3) 0.2186(2) 0.0435(7) Uani 1 1 d . . . . .
C23 C 0.0653(3) -0.3860(3) 0.1484(2) 0.0504(8) Uani 1 1 d . . . . .
H23 H 0.1098 -0.4285 0.0994 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1336(3) -0.1299(2) 0.37149(18) 0.0310(6) Uani 1 1 d . . . . .
C25 C 0.2425(3) -0.1830(2) 0.4375(2) 0.0379(6) Uani 1 1 d . . . . .
H25A H 0.3065 -0.2150 0.3943 0.045 Uiso 1 1 calc R U . . .
H25B H 0.2851 -0.1181 0.4858 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2221(4) -0.3961(3) 0.4873(3) 0.0558(9) Uani 1 1 d . . . . .
H26 H 0.2797 -0.4323 0.4450 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0884(3) -0.3664(3) 0.5923(2) 0.0473(8) Uani 1 1 d . . . . .
H27 H 0.0315 -0.3804 0.6402 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2348(3) 0.2442(3) 0.4721(2) 0.0438(7) Uani 1 1 d . . . . .
H28 H 0.2031 0.3120 0.5077 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3630(3) 0.1245(3) 0.4098(2) 0.0465(7) Uani 1 1 d . . . . .
H29 H 0.4378 0.0880 0.3913 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1979(3) -0.0328(2) 0.31434(19) 0.0362(6) Uani 1 1 d . . . . .
H30A H 0.2705 -0.0671 0.2823 0.043 Uiso 1 1 calc R U . . .
H30B H 0.1358 -0.0113 0.2614 0.043 Uiso 1 1 calc R U . . .
Cl1 Cl 0.44725(8) 0.14725(8) 0.69235(6) 0.0590(2) Uani 1 1 d . . . . .
F1 F -0.1289(2) -0.49535(16) 0.08365(14) 0.0714(6) Uani 1 1 d . . . . .
F2 F 0.25503(18) -0.27252(18) 0.21245(15) 0.0710(6) Uani 1 1 d . . . . .
Fe2 Fe 0.50261(4) 0.34845(4) 1.17938(3) 0.04232(12) Uani 1 1 d . . . . .
N1 N 0.1071(2) -0.25838(19) 0.56125(16) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.1947(2) -0.27912(19) 0.49227(17) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.1578(3) -0.4539(2) 0.5494(2) 0.0620(8) Uani 1 1 d . . . . .
N4 N 0.1574(2) 0.15380(19) 0.42203(17) 0.0373(5) Uani 1 1 d . . . . .
N5 N 0.2434(2) 0.0769(2) 0.38195(16) 0.0379(5) Uani 1 1 d . . . . .
N6 N 0.3620(3) 0.2303(2) 0.46714(19) 0.0518(7) Uani 1 1 d . . . . .
Ni1 Ni 0.03286(3) -0.08740(3) 0.57983(2) 0.03048(10) Uani 1 1 d . . . . .
O1 O 0.21870(18) -0.00454(16) 0.63474(13) 0.0383(4) Uani 1 1 d . . . . .
O2 O 0.08049(18) -0.05602(16) 0.73908(13) 0.0382(4) Uani 1 1 d . . . . .
O3 O 0.04407(17) -0.07686(14) 0.43153(12) 0.0296(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.427(4) . ?
C1 C11 1.468(4) . ?
C1 C5 1.424(4) . ?
C1 Fe2 2.050(3) . ?
C2 C3 1.415(4) . ?
C2 Fe2 2.025(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.406(4) . ?
C3 Fe2 2.027(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.411(4) . ?
C4 Fe2 2.037(3) . ?
C4 H4 0.9800 . ?
C5 Fe2 2.035(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.420(6) . ?
C6 C10 1.410(6) . ?
C6 Fe2 2.019(4) . ?
C6 H6 0.9800 . ?
C7 C8 1.394(6) . ?
C7 Fe2 2.021(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.387(6) . ?
C8 Fe2 2.024(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.383(5) . ?
C9 Fe2 2.043(3) . ?
C9 H9 0.9800 . ?
C10 Fe2 2.030(4) . ?
C10 H10 0.9800 . ?
C11 C13 1.385(4) . ?
C11 C12 1.392(4) . ?
C12 C16 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 C17 1.497(4) . ?
C16 Cl1 1.742(3) . ?
C17 O2 1.277(3) . ?
C17 O1 1.251(3) . ?
C17 Ni1 2.453(3) . ?
C18 C23 1.364(4) . ?
C18 F1 1.361(3) . ?
C18 C19 1.364(4) . ?
C19 C20 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(4) . ?
C21 C24 1.541(3) . ?
C22 C23 1.369(4) . ?
C22 F2 1.361(3) . ?
C23 H23 0.9300 . ?
C24 O3 1.387(3) . ?
C24 C25 1.548(4) . ?
C24 C30 1.549(4) . ?
C25 N2 1.454(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N3 1.315(4) . ?
C26 N2 1.334(3) . ?
C26 H26 0.9300 . ?
C27 N1 1.322(3) . ?
C27 N3 1.339(4) . ?
C27 H27 0.9300 . ?
C28 N4 1.331(3) . ?
C28 N6 1.343(4) . ?
C28 H28 0.9300 . ?
C29 N6 1.325(4) . ?
C29 N5 1.332(3) . ?
C29 H29 0.9300 . ?
C30 N5 1.460(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N1 N2 1.358(3) . ?
N1 Ni1 2.072(2) . ?
N4 N5 1.362(3) . ?
N4 Ni1 2.074(2) 2_556 ?
Ni1 O3 2.0082(17) . ?
Ni1 O3 2.0341(16) 2_556 ?
Ni1 N4 2.074(2) 2_556 ?
Ni1 O2 2.1216(18) . ?
Ni1 O1 2.130(2) . ?
O3 Ni1 2.0341(16) 2_556 ?

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
C2 C1 C11 125.6(3) . . ?
C2 C1 C5 106.9(3) . . ?
C11 C1 C5 127.5(3) . . ?
C2 C1 Fe2 68.56(15) . . ?
C11 C1 Fe2 127.06(19) . . ?
C5 C1 Fe2 69.05(16) . . ?
C1 C2 C3 108.1(3) . . ?
C1 C2 Fe2 70.44(16) . . ?
C3 C2 Fe2 69.64(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Fe2 C2 H2 125.9 . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 Fe2 70.18(18) . . ?
C2 C3 Fe2 69.48(16) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe2 C3 H3 125.8 . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 Fe2 69.35(18) . . ?
C5 C4 Fe2 69.64(18) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe2 C4 H4 125.9 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe2 69.82(18) . . ?
C1 C5 Fe2 70.14(17) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe2 C5 H5 125.8 . . ?
C7 C6 C10 107.6(4) . . ?
C7 C6 Fe2 69.5(2) . . ?
C10 C6 Fe2 70.1(2) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe2 C6 H6 126.2 . . ?
C6 C7 C8 107.1(4) . . ?
C6 C7 Fe2 69.3(2) . . ?
C8 C7 Fe2 70.0(2) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 H7 126.4 . . ?
Fe2 C7 H7 126.4 . . ?
C9 C8 C7 108.5(4) . . ?
C9 C8 Fe2 70.8(2) . . ?
C7 C8 Fe2 69.7(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe2 C8 H8 125.7 . . ?
C10 C9 C8 109.1(4) . . ?
C10 C9 Fe2 69.6(2) . . ?
C8 C9 Fe2 69.3(2) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
Fe2 C9 H9 125.4 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 Fe2 70.7(2) . . ?
C6 C10 Fe2 69.2(2) . . ?
C9 C10 H10 126.2 . . ?
C6 C10 H10 126.2 . . ?
Fe2 C10 H10 126.2 . . ?
C13 C11 C12 117.4(3) . . ?
C13 C11 C1 122.0(3) . . ?
C12 C11 C1 120.6(3) . . ?
C16 C12 C11 121.0(3) . . ?
C16 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C13 C14 121.0(3) . . ?
C11 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 116.2(2) . . ?
C14 C15 C17 118.9(3) . . ?
C16 C15 C17 124.9(2) . . ?
C12 C16 C15 121.8(3) . . ?
C12 C16 Cl1 115.7(2) . . ?
C15 C16 Cl1 122.6(2) . . ?
O2 C17 O1 120.0(2) . . ?
O2 C17 C15 118.5(2) . . ?
O1 C17 C15 121.5(3) . . ?
O2 C17 Ni1 59.85(13) . . ?
O1 C17 Ni1 60.25(14) . . ?
C15 C17 Ni1 175.15(18) . . ?
C23 C18 F1 118.8(3) . . ?
C23 C18 C19 122.4(3) . . ?
F1 C18 C19 118.7(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C19 C20 C21 122.5(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 115.8(2) . . ?
C20 C21 C24 120.1(2) . . ?
C22 C21 C24 124.1(3) . . ?
C23 C22 F2 117.1(3) . . ?
C23 C22 C21 124.0(3) . . ?
F2 C22 C21 119.0(2) . . ?
C22 C23 C18 117.1(3) . . ?
C22 C23 H23 121.4 . . ?
C18 C23 H23 121.4 . . ?
O3 C24 C25 110.7(2) . . ?
O3 C24 C21 109.8(2) . . ?
C25 C24 C21 110.0(2) . . ?
O3 C24 C30 109.96(19) . . ?
C25 C24 C30 107.5(2) . . ?
C21 C24 C30 108.9(2) . . ?
N2 C25 C24 112.7(2) . . ?
N2 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N2 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N3 C26 N2 111.6(3) . . ?
N3 C26 H26 124.2 . . ?
N2 C26 H26 124.2 . . ?
N1 C27 N3 114.8(3) . . ?
N1 C27 H27 122.6 . . ?
N3 C27 H27 122.6 . . ?
N4 C28 N6 115.0(3) . . ?
N4 C28 H28 122.5 . . ?
N6 C28 H28 122.5 . . ?
N6 C29 N5 111.4(3) . . ?
N6 C29 H29 124.3 . . ?
N5 C29 H29 124.3 . . ?
N5 C30 C24 112.1(2) . . ?
N5 C30 H30A 109.2 . . ?
C24 C30 H30A 109.2 . . ?
N5 C30 H30B 109.2 . . ?
C24 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C6 Fe2 C7 41.16(17) . . ?
C6 Fe2 C8 68.10(19) . . ?
C7 Fe2 C8 40.30(18) . . ?
C6 Fe2 C3 126.87(19) . . ?
C7 Fe2 C3 166.2(2) . . ?
C8 Fe2 C3 151.3(2) . . ?
C6 Fe2 C2 107.61(16) . . ?
C7 Fe2 C2 128.7(2) . . ?
C8 Fe2 C2 167.29(19) . . ?
C3 Fe2 C2 40.88(12) . . ?
C6 Fe2 C5 153.73(18) . . ?
C7 Fe2 C5 119.70(17) . . ?
C8 Fe2 C5 109.46(17) . . ?
C3 Fe2 C5 68.36(13) . . ?
C2 Fe2 C5 68.72(13) . . ?
C6 Fe2 C4 164.4(2) . . ?
C7 Fe2 C4 152.7(2) . . ?
C8 Fe2 C4 118.89(19) . . ?
C3 Fe2 C4 40.47(13) . . ?
C2 Fe2 C4 68.50(13) . . ?
C5 Fe2 C4 40.54(11) . . ?
C6 Fe2 C1 119.23(16) . . ?
C7 Fe2 C1 109.27(16) . . ?
C8 Fe2 C1 129.53(17) . . ?
C3 Fe2 C1 68.72(11) . . ?
C2 Fe2 C1 41.00(11) . . ?
C5 Fe2 C1 40.82(11) . . ?
C4 Fe2 C1 68.48(12) . . ?
C6 Fe2 C10 40.76(16) . . ?
C7 Fe2 C10 68.62(18) . . ?
C8 Fe2 C10 67.65(17) . . ?
C3 Fe2 C10 106.47(15) . . ?
C2 Fe2 C10 117.54(15) . . ?
C5 Fe2 C10 164.63(17) . . ?
C4 Fe2 C10 126.36(17) . . ?
C1 Fe2 C10 152.48(16) . . ?
C6 Fe2 C9 67.39(18) . . ?
C7 Fe2 C9 67.46(19) . . ?
C8 Fe2 C9 39.87(16) . . ?
C3 Fe2 C9 117.63(17) . . ?
C2 Fe2 C9 150.98(16) . . ?
C5 Fe2 C9 128.58(16) . . ?
C4 Fe2 C9 108.20(16) . . ?
C1 Fe2 C9 166.86(16) . . ?
C10 Fe2 C9 39.70(15) . . ?
C27 N1 N2 103.0(2) . . ?
C27 N1 Ni1 138.7(2) . . ?
N2 N1 Ni1 118.03(16) . . ?
C26 N2 N1 108.1(2) . . ?
C26 N2 C25 130.3(3) . . ?
N1 N2 C25 121.7(2) . . ?
C26 N3 C27 102.5(3) . . ?
C28 N4 N5 102.4(2) . . ?
C28 N4 Ni1 137.9(2) . 2_556 ?
N5 N4 Ni1 117.60(16) . 2_556 ?
C29 N5 N4 108.9(2) . . ?
C29 N5 C30 130.4(2) . . ?
N4 N5 C30 120.6(2) . . ?
C29 N6 C28 102.4(3) . . ?
O3 Ni1 O3 80.29(7) . 2_556 ?
O3 Ni1 N4 100.70(9) . 2_556 ?
O3 Ni1 N4 85.41(8) 2_556 2_556 ?
O3 Ni1 N1 88.94(8) . . ?
O3 Ni1 N1 168.99(8) 2_556 . ?
N4 Ni1 N1 94.42(9) 2_556 . ?
O3 Ni1 O2 159.48(7) . . ?
O3 Ni1 O2 95.19(7) 2_556 . ?
N4 Ni1 O2 98.86(9) 2_556 . ?
N1 Ni1 O2 95.71(8) . . ?
O3 Ni1 O1 97.99(8) . . ?
O3 Ni1 O1 92.14(7) 2_556 . ?
N4 Ni1 O1 160.45(8) 2_556 . ?
N1 Ni1 O1 91.62(8) . . ?
O2 Ni1 O1 61.99(7) . . ?
O3 Ni1 C17 128.36(9) . . ?
O3 Ni1 C17 93.05(8) 2_556 . ?
N4 Ni1 C17 129.98(9) 2_556 . ?
N1 Ni1 C17 95.45(9) . . ?
O2 Ni1 C17 31.37(8) . . ?
O1 Ni1 C17 30.66(8) . . ?
C17 O1 Ni1 89.09(16) . . ?
C17 O2 Ni1 88.77(15) . . ?
C24 O3 Ni1 126.93(15) . . ?
C24 O3 Ni1 126.30(15) . 2_556 ?
Ni1 O3 Ni1 99.71(7) . 2_556 ?

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
C11 C1 C2 C3 179.3(3) . . . . ?
C5 C1 C2 C3 -1.1(3) . . . . ?
Fe2 C1 C2 C3 -59.7(2) . . . . ?
C11 C1 C2 Fe2 -121.0(3) . . . . ?
C5 C1 C2 Fe2 58.58(19) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
Fe2 C2 C3 C4 -59.7(2) . . . . ?
C1 C2 C3 Fe2 60.20(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
Fe2 C3 C4 C5 -59.0(2) . . . . ?
C2 C3 C4 Fe2 59.2(2) . . . . ?
C3 C4 C5 C1 -1.0(3) . . . . ?
Fe2 C4 C5 C1 -59.7(2) . . . . ?
C3 C4 C5 Fe2 58.8(2) . . . . ?
C2 C1 C5 C4 1.3(3) . . . . ?
C11 C1 C5 C4 -179.2(3) . . . . ?
Fe2 C1 C5 C4 59.5(2) . . . . ?
C2 C1 C5 Fe2 -58.27(19) . . . . ?
C11 C1 C5 Fe2 121.3(3) . . . . ?
C10 C6 C7 C8 -0.1(4) . . . . ?
Fe2 C6 C7 C8 -60.0(3) . . . . ?
C10 C6 C7 Fe2 60.0(3) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
Fe2 C7 C8 C9 -60.4(3) . . . . ?
C6 C7 C8 Fe2 59.6(3) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
Fe2 C8 C9 C10 -58.4(3) . . . . ?
C7 C8 C9 Fe2 59.7(3) . . . . ?
C8 C9 C10 C6 -1.4(4) . . . . ?
Fe2 C9 C10 C6 -59.6(3) . . . . ?
C8 C9 C10 Fe2 58.2(3) . . . . ?
C7 C6 C10 C9 0.9(4) . . . . ?
Fe2 C6 C10 C9 60.5(3) . . . . ?
C7 C6 C10 Fe2 -59.6(3) . . . . ?
C2 C1 C11 C13 10.9(4) . . . . ?
C5 C1 C11 C13 -168.6(3) . . . . ?
Fe2 C1 C11 C13 -77.7(3) . . . . ?
C2 C1 C11 C12 -166.7(3) . . . . ?
C5 C1 C11 C12 13.8(4) . . . . ?
Fe2 C1 C11 C12 104.6(3) . . . . ?
C13 C11 C12 C16 -0.1(4) . . . . ?
C1 C11 C12 C16 177.7(2) . . . . ?
C12 C11 C13 C14 0.8(4) . . . . ?
C1 C11 C13 C14 -177.0(3) . . . . ?
C11 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C17 178.1(3) . . . . ?
C11 C12 C16 C15 -0.9(4) . . . . ?
C11 C12 C16 Cl1 177.9(2) . . . . ?
C14 C15 C16 C12 1.0(4) . . . . ?
C17 C15 C16 C12 -177.3(2) . . . . ?
C14 C15 C16 Cl1 -177.7(2) . . . . ?
C17 C15 C16 Cl1 4.0(4) . . . . ?
C14 C15 C17 O2 6.4(4) . . . . ?
C16 C15 C17 O2 -175.3(2) . . . . ?
C14 C15 C17 O1 -174.8(3) . . . . ?
C16 C15 C17 O1 3.5(4) . . . . ?
C23 C18 C19 C20 0.2(5) . . . . ?
F1 C18 C19 C20 -179.0(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C24 178.8(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C24 C21 C22 C23 -179.0(3) . . . . ?
C20 C21 C22 F2 179.5(3) . . . . ?
C24 C21 C22 F2 0.1(4) . . . . ?
F2 C22 C23 C18 -179.0(3) . . . . ?
C21 C22 C23 C18 0.1(5) . . . . ?
F1 C18 C23 C22 178.7(3) . . . . ?
C19 C18 C23 C22 -0.5(5) . . . . ?
C20 C21 C24 O3 -3.1(3) . . . . ?
C22 C21 C24 O3 176.3(2) . . . . ?
C20 C21 C24 C25 118.9(3) . . . . ?
C22 C21 C24 C25 -61.7(3) . . . . ?
C20 C21 C24 C30 -123.6(3) . . . . ?
C22 C21 C24 C30 55.8(3) . . . . ?
O3 C24 C25 N2 62.1(3) . . . . ?
C21 C24 C25 N2 -59.3(3) . . . . ?
C30 C24 C25 N2 -177.8(2) . . . . ?
O3 C24 C30 N5 48.8(3) . . . . ?
C25 C24 C30 N5 -71.7(3) . . . . ?
C21 C24 C30 N5 169.2(2) . . . . ?
N3 C27 N1 N2 0.6(3) . . . . ?
N3 C27 N1 Ni1 174.3(2) . . . . ?
N3 C26 N2 N1 -0.2(4) . . . . ?
N3 C26 N2 C25 -179.8(3) . . . . ?
C27 N1 N2 C26 -0.2(3) . . . . ?
Ni1 N1 N2 C26 -175.52(19) . . . . ?
C27 N1 N2 C25 179.4(2) . . . . ?
Ni1 N1 N2 C25 4.1(3) . . . . ?
C24 C25 N2 C26 118.4(3) . . . . ?
C24 C25 N2 N1 -61.1(3) . . . . ?
N2 C26 N3 C27 0.5(4) . . . . ?
N1 C27 N3 C26 -0.7(4) . . . . ?
N6 C28 N4 N5 -0.3(3) . . . . ?
N6 C28 N4 Ni1 161.5(2) . . . 2_556 ?
N6 C29 N5 N4 0.1(3) . . . . ?
N6 C29 N5 C30 175.6(3) . . . . ?
C28 N4 N5 C29 0.1(3) . . . . ?
Ni1 N4 N5 C29 -166.21(18) 2_556 . . . ?
C28 N4 N5 C30 -175.9(2) . . . . ?
Ni1 N4 N5 C30 17.8(3) 2_556 . . . ?
C24 C30 N5 C29 114.4(3) . . . . ?
C24 C30 N5 N4 -70.6(3) . . . . ?
N5 C29 N6 C28 -0.3(3) . . . . ?
N4 C28 N6 C29 0.3(3) . . . . ?
O2 C17 O1 Ni1 4.0(2) . . . . ?
C15 C17 O1 Ni1 -174.8(2) . . . . ?
O1 C17 O2 Ni1 -4.0(2) . . . . ?
C15 C17 O2 Ni1 174.8(2) . . . . ?
C25 C24 O3 Ni1 -9.6(3) . . . . ?
C21 C24 O3 Ni1 111.9(2) . . . . ?
C30 C24 O3 Ni1 -128.24(18) . . . . ?
C25 C24 O3 Ni1 134.84(18) . . . 2_556 ?
C21 C24 O3 Ni1 -103.6(2) . . . 2_556 ?
C30 C24 O3 Ni1 16.3(3) . . . 2_556 ?

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
C30 H30B O2 0.97 2.40 3.140(3) 133.2 2_556
C30 H30A F2 0.97 2.35 2.949(3) 119.3 .
C28 H28 N3 0.93 2.66 3.531(4) 156.2 1_565
C25 H25B O1 0.97 2.40 3.138(3) 132.7 .
C25 H25A F2 0.97 2.44 3.066(3) 122.0 .
C23 H23 F1 0.93 2.52 3.354(3) 149.8 2_545
C23 H23 F1 0.93 2.52 3.354(3) 149.8 2_545
C25 H25B O1 0.97 2.40 3.138(3) 132.7 .
C25 H25A F2 0.97 2.44 3.066(3) 122.0 .
C30 H30B O2 0.97 2.40 3.140(3) 133.2 2_556
C30 H30A F2 0.97 2.35 2.949(3) 119.3 .
C28 H28 N3 0.93 2.66 3.531(4) 156.2 1_565
C23 H23 F1 0.93 2.52 3.354(3) 149.8 2_545
C25 H25A F2 0.97 2.44 3.066(3) 122.0 .
C25 H25B O1 0.97 2.40 3.138(3) 132.7 .
C28 H28 N3 0.93 2.66 3.531(4) 156.2 1_565
C30 H30A F2 0.97 2.35 2.949(3) 119.3 .
C30 H30B O2 0.97 2.40 3.140(3) 133.2 2_556

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061


####################################################################### 
# 
# 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_3
_audit_block_doi                 10.5517/ccdc.csd.cc271nsr
_database_code_depnum_ccdc_archive 'CCDC 2057184'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Cl2 Co Fe2 N0 O7'
_chemical_formula_weight         786.06

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   45.267(9)
_cell_length_b                   9.929(2)
_cell_length_c                   8.0513(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.33(3)
_cell_angle_gamma                90
_cell_volume                     3608.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4253
_cell_measurement_theta_min      2.4577
_cell_measurement_theta_max      30.9725

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1588
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.439
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17489
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3182
_reflns_number_gt                2977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+23.4651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     0
_atom_sites_solution_secondary   0
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3182
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.0000 0.5000 1.0000 0.0415(3) Uani 1 2 d S . P . .
Fe1 Fe 0.19524(2) 0.25980(7) 0.65964(8) 0.0317(2) Uani 1 1 d . . . . .
Cl1 Cl 0.09955(5) 0.0997(3) 1.1637(4) 0.1140(11) Uani 1 1 d . . . . .
O1 O 0.05070(9) 0.3022(5) 1.1887(5) 0.0591(12) Uani 1 1 d . . . . .
O2 O 0.03555(8) 0.3862(5) 0.9426(4) 0.0547(11) Uani 1 1 d . . . . .
O5 O 0.0000 0.5924(6) 0.7500 0.0438(13) Uani 1 2 d S T P . .
O6 O -0.02933(9) 0.3576(5) 0.8906(5) 0.0644(13) Uani 1 1 d . . . . .
C1 C 0.12307(11) 0.4412(6) 0.8331(7) 0.0444(13) Uani 1 1 d . . . . .
H1 H 0.1281 0.5117 0.7645 0.054(18) Uiso 1 1 calc R . . . .
C2 C 0.09433(12) 0.4310(7) 0.8822(7) 0.0505(15) Uani 1 1 d . . . . .
H2 H 0.0802 0.4937 0.8427 0.09(2) Uiso 1 1 calc R . . . .
C3 C 0.08614(11) 0.3300(6) 0.9886(6) 0.0407(13) Uani 1 1 d . . . . .
C4 C 0.10754(13) 0.2368(6) 1.0395(8) 0.0483(14) Uani 1 1 d . . . . .
C5 C 0.13615(12) 0.2433(6) 0.9878(7) 0.0464(14) Uani 1 1 d . . . . .
H5 H 0.1499 0.1775 1.0220 0.054(17) Uiso 1 1 calc R . . . .
C6 C 0.14423(10) 0.3468(5) 0.8858(6) 0.0344(11) Uani 1 1 d . . . . .
C7 C 0.05527(11) 0.3369(6) 1.0469(7) 0.0431(13) Uani 1 1 d . . . . .
C14 C 0.20019(10) 0.2873(6) 0.9112(6) 0.0368(12) Uani 1 1 d . . . . .
H14 H 0.2000 0.2169 0.9964 0.054(17) Uiso 1 1 calc R . . . .
C15 C 0.22555(11) 0.3361(6) 0.8349(6) 0.0418(13) Uani 1 1 d . . . . .
H15A H 0.2459 0.3034 0.8578 0.050 Uiso 1 1 calc R U . . .
C16 C 0.17506(10) 0.3605(5) 0.8402(6) 0.0331(11) Uani 1 1 d . . . . .
C18 C 0.18540(11) 0.4532(5) 0.7227(7) 0.0387(12) Uani 1 1 d . . . . .
H18 H 0.1731 0.5161 0.6541 0.030(13) Uiso 1 1 calc R . . . .
C19 C 0.21435(17) 0.1110(9) 0.5370(11) 0.077(2) Uani 1 1 d . . . . .
H19A H 0.2349 0.0802 0.5580 0.093 Uiso 1 1 calc R U . . .
C20 C 0.20488(19) 0.2066(8) 0.4262(9) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.2175 0.2578 0.3551 0.09(3) Uiso 1 1 calc R . . . .
C21 C 0.17491(18) 0.2213(7) 0.4303(8) 0.066(2) Uani 1 1 d . . . . .
H21A H 0.1626 0.2851 0.3629 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1898(2) 0.0605(6) 0.6145(9) 0.082(3) Uani 1 1 d . . . . .
H22A H 0.1898 -0.0120 0.6971 0.098 Uiso 1 1 calc R U . . .
C23 C 0.16488(15) 0.1337(7) 0.5449(9) 0.0625(19) Uani 1 1 d . . . . .
H23 H 0.1443 0.1223 0.5721 0.10(3) Uiso 1 1 calc R . . . .
C24 C 0.21660(12) 0.4370(6) 0.7194(7) 0.0430(13) Uani 1 1 d . . . . .
H24 H 0.2295 0.4868 0.6488 0.056(18) Uiso 1 1 calc R . . . .


_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
Co3 O2 2.048(4) . ?
Co3 O2 2.048(4) 5_567 ?
Co3 O6 2.089(4) . ?
Co3 O6 2.089(4) 5_567 ?
Co3 O5 2.212(3) . ?
Co3 O5 2.212(2) 5_567 ?
Fe1 C19 2.008(6) . ?
Fe1 C22 2.024(6) . ?
Fe1 C20 2.031(7) . ?
Fe1 C23 2.029(6) . ?
Fe1 C21 2.036(6) . ?
Fe1 C15 2.038(5) . ?
Fe1 C16 2.037(5) . ?
Fe1 C14 2.040(5) . ?
Fe1 C18 2.043(5) . ?
Fe1 C24 2.047(5) . ?
Cl1 C4 1.743(6) . ?
O1 C7 1.225(7) . ?
O2 C7 1.276(6) . ?
O5 Co3 2.212(2) 2_556 ?
C1 C6 1.384(7) . ?
C1 C2 1.392(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(8) . ?
C3 C7 1.509(7) . ?
C4 C5 1.391(8) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 C16 1.476(6) . ?
C14 C15 1.427(7) . ?
C14 C16 1.432(7) . ?
C14 H14 0.9800 . ?
C15 C24 1.405(8) . ?
C15 H15A 0.9800 . ?
C16 C18 1.424(7) . ?
C18 C24 1.424(7) . ?
C18 H18 0.9800 . ?
C19 C20 1.350(11) . ?
C19 C22 1.408(12) . ?
C19 H19A 0.9800 . ?
C20 C21 1.367(11) . ?
C20 H20 0.9800 . ?
C21 C23 1.371(10) . ?
C21 H21A 0.9800 . ?
C22 C23 1.420(11) . ?
C22 H22A 0.9800 . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?

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
O2 Co3 O2 180.00(12) . 5_567 ?
O2 Co3 O6 90.95(19) . . ?
O2 Co3 O6 89.05(19) 5_567 . ?
O2 Co3 O6 89.05(19) . 5_567 ?
O2 Co3 O6 90.95(19) 5_567 5_567 ?
O6 Co3 O6 180.00(19) . 5_567 ?
O2 Co3 O5 88.25(14) . . ?
O2 Co3 O5 91.75(14) 5_567 . ?
O6 Co3 O5 86.60(17) . . ?
O6 Co3 O5 93.40(17) 5_567 . ?
O2 Co3 O5 91.75(14) . 5_567 ?
O2 Co3 O5 88.25(14) 5_567 5_567 ?
O6 Co3 O5 93.40(17) . 5_567 ?
O6 Co3 O5 86.60(17) 5_567 5_567 ?
O5 Co3 O5 180.0 . 5_567 ?
C19 Fe1 C22 40.9(3) . . ?
C19 Fe1 C20 39.0(3) . . ?
C22 Fe1 C20 67.1(3) . . ?
C19 Fe1 C23 67.9(3) . . ?
C22 Fe1 C23 41.0(3) . . ?
C20 Fe1 C23 66.7(3) . . ?
C19 Fe1 C21 66.3(3) . . ?
C22 Fe1 C21 67.2(3) . . ?
C20 Fe1 C21 39.3(3) . . ?
C23 Fe1 C21 39.4(3) . . ?
C19 Fe1 C15 108.7(3) . . ?
C22 Fe1 C15 123.7(3) . . ?
C20 Fe1 C15 123.8(3) . . ?
C23 Fe1 C15 160.3(3) . . ?
C21 Fe1 C15 158.7(3) . . ?
C19 Fe1 C16 160.9(3) . . ?
C22 Fe1 C16 123.5(3) . . ?
C20 Fe1 C16 158.0(3) . . ?
C23 Fe1 C16 107.6(2) . . ?
C21 Fe1 C16 122.9(3) . . ?
C15 Fe1 C16 68.8(2) . . ?
C19 Fe1 C14 124.6(3) . . ?
C22 Fe1 C14 108.2(3) . . ?
C20 Fe1 C14 159.8(3) . . ?
C23 Fe1 C14 123.7(3) . . ?
C21 Fe1 C14 159.1(3) . . ?
C15 Fe1 C14 41.0(2) . . ?
C16 Fe1 C14 41.13(19) . . ?
C19 Fe1 C18 157.4(3) . . ?
C22 Fe1 C18 159.6(3) . . ?
C20 Fe1 C18 122.7(3) . . ?
C23 Fe1 C18 122.7(3) . . ?
C21 Fe1 C18 108.0(3) . . ?
C15 Fe1 C18 68.1(2) . . ?
C16 Fe1 C18 40.9(2) . . ?
C14 Fe1 C18 68.7(2) . . ?
C19 Fe1 C24 122.3(3) . . ?
C22 Fe1 C24 158.7(3) . . ?
C20 Fe1 C24 108.1(3) . . ?
C23 Fe1 C24 158.3(3) . . ?
C21 Fe1 C24 123.2(3) . . ?
C15 Fe1 C24 40.2(2) . . ?
C16 Fe1 C24 68.9(2) . . ?
C14 Fe1 C24 68.7(2) . . ?
C18 Fe1 C24 40.7(2) . . ?
C7 O2 Co3 125.8(3) . . ?
Co3 O5 Co3 131.0(3) 2_556 . ?
C6 C1 C2 120.2(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 C7 125.8(5) . . ?
C2 C3 C7 117.1(5) . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 Cl1 121.5(4) . . ?
C5 C4 Cl1 116.5(4) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C16 120.5(5) . . ?
C5 C6 C16 120.9(5) . . ?
O1 C7 O2 124.2(5) . . ?
O1 C7 C3 120.2(5) . . ?
O2 C7 C3 115.5(5) . . ?
C15 C14 C16 107.2(5) . . ?
C15 C14 Fe1 69.5(3) . . ?
C16 C14 Fe1 69.3(3) . . ?
C15 C14 H14 126.4 . . ?
C16 C14 H14 126.4 . . ?
Fe1 C14 H14 126.4 . . ?
C24 C15 C14 109.0(5) . . ?
C24 C15 Fe1 70.2(3) . . ?
C14 C15 Fe1 69.6(3) . . ?
C24 C15 H15A 125.5 . . ?
C14 C15 H15A 125.5 . . ?
Fe1 C15 H15A 125.5 . . ?
C18 C16 C14 107.6(4) . . ?
C18 C16 C6 126.1(4) . . ?
C14 C16 C6 126.3(5) . . ?
C18 C16 Fe1 69.8(3) . . ?
C14 C16 Fe1 69.5(3) . . ?
C6 C16 Fe1 128.0(3) . . ?
C16 C18 C24 108.4(5) . . ?
C16 C18 Fe1 69.3(3) . . ?
C24 C18 Fe1 69.8(3) . . ?
C16 C18 H18 125.8 . . ?
C24 C18 H18 125.8 . . ?
Fe1 C18 H18 125.8 . . ?
C20 C19 C22 108.7(7) . . ?
C20 C19 Fe1 71.4(4) . . ?
C22 C19 Fe1 70.1(4) . . ?
C20 C19 H19A 125.6 . . ?
C22 C19 H19A 125.6 . . ?
Fe1 C19 H19A 125.6 . . ?
C19 C20 C21 109.0(7) . . ?
C19 C20 Fe1 69.6(4) . . ?
C21 C20 Fe1 70.6(4) . . ?
C19 C20 H20 125.5 . . ?
C21 C20 H20 125.5 . . ?
Fe1 C20 H20 125.5 . . ?
C23 C21 C20 109.2(7) . . ?
C23 C21 Fe1 70.0(4) . . ?
C20 C21 Fe1 70.1(4) . . ?
C23 C21 H21A 125.4 . . ?
C20 C21 H21A 125.4 . . ?
Fe1 C21 H21A 125.4 . . ?
C19 C22 C23 105.8(6) . . ?
C19 C22 Fe1 69.0(4) . . ?
C23 C22 Fe1 69.7(4) . . ?
C19 C22 H22A 127.1 . . ?
C23 C22 H22A 127.1 . . ?
Fe1 C22 H22A 127.1 . . ?
C21 C23 C22 107.3(6) . . ?
C21 C23 Fe1 70.6(4) . . ?
C22 C23 Fe1 69.3(4) . . ?
C21 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
Fe1 C23 H23 126.4 . . ?
C15 C24 C18 107.8(5) . . ?
C15 C24 Fe1 69.5(3) . . ?
C18 C24 Fe1 69.5(3) . . ?
C15 C24 H24 126.1 . . ?
C18 C24 H24 126.1 . . ?
Fe1 C24 H24 126.1 . . ?

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
C6 C1 C2 C3 2.1(10) . . . . ?
C1 C2 C3 C4 -2.1(9) . . . . ?
C1 C2 C3 C7 174.1(6) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C7 C3 C4 C5 -175.6(6) . . . . ?
C2 C3 C4 Cl1 -176.4(5) . . . . ?
C7 C3 C4 Cl1 7.8(9) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
Cl1 C4 C5 C6 178.5(5) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
C2 C1 C6 C16 -177.3(5) . . . . ?
C4 C5 C6 C1 -1.7(9) . . . . ?
C4 C5 C6 C16 175.5(5) . . . . ?
Co3 O2 C7 O1 30.9(9) . . . . ?
Co3 O2 C7 C3 -145.8(4) . . . . ?
C4 C3 C7 O1 31.9(9) . . . . ?
C2 C3 C7 O1 -143.9(6) . . . . ?
C4 C3 C7 O2 -151.2(6) . . . . ?
C2 C3 C7 O2 33.0(8) . . . . ?
C16 C14 C15 C24 0.1(6) . . . . ?
Fe1 C14 C15 C24 59.3(4) . . . . ?
C16 C14 C15 Fe1 -59.3(3) . . . . ?
C15 C14 C16 C18 -0.4(6) . . . . ?
Fe1 C14 C16 C18 -59.7(3) . . . . ?
C15 C14 C16 C6 -177.8(5) . . . . ?
Fe1 C14 C16 C6 122.8(5) . . . . ?
C15 C14 C16 Fe1 59.3(4) . . . . ?
C1 C6 C16 C18 -10.1(8) . . . . ?
C5 C6 C16 C18 172.7(5) . . . . ?
C1 C6 C16 C14 166.9(5) . . . . ?
C5 C6 C16 C14 -10.3(8) . . . . ?
C1 C6 C16 Fe1 -101.8(6) . . . . ?
C5 C6 C16 Fe1 81.1(6) . . . . ?
C14 C16 C18 C24 0.5(6) . . . . ?
C6 C16 C18 C24 178.0(5) . . . . ?
Fe1 C16 C18 C24 -59.0(4) . . . . ?
C14 C16 C18 Fe1 59.5(3) . . . . ?
C6 C16 C18 Fe1 -123.0(5) . . . . ?
C22 C19 C20 C21 0.7(8) . . . . ?
Fe1 C19 C20 C21 -59.8(5) . . . . ?
C22 C19 C20 Fe1 60.5(5) . . . . ?
C19 C20 C21 C23 -0.2(8) . . . . ?
Fe1 C20 C21 C23 -59.3(5) . . . . ?
C19 C20 C21 Fe1 59.1(5) . . . . ?
C20 C19 C22 C23 -0.9(8) . . . . ?
Fe1 C19 C22 C23 60.3(4) . . . . ?
C20 C19 C22 Fe1 -61.3(5) . . . . ?
C20 C21 C23 C22 -0.4(7) . . . . ?
Fe1 C21 C23 C22 -59.8(4) . . . . ?
C20 C21 C23 Fe1 59.4(5) . . . . ?
C19 C22 C23 C21 0.8(7) . . . . ?
Fe1 C22 C23 C21 60.6(4) . . . . ?
C19 C22 C23 Fe1 -59.8(5) . . . . ?
C14 C15 C24 C18 0.3(6) . . . . ?
Fe1 C15 C24 C18 59.2(4) . . . . ?
C14 C15 C24 Fe1 -58.9(4) . . . . ?
C16 C18 C24 C15 -0.5(6) . . . . ?
Fe1 C18 C24 C15 -59.2(4) . . . . ?
C16 C18 C24 Fe1 58.7(4) . . . . ?

_refine_diff_density_max         1.404
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.088


####################################################################### 
# 
# 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_4
_audit_block_doi                 10.5517/ccdc.csd.cc271nts
_database_code_depnum_ccdc_archive 'CCDC 2057185'
loop_
_audit_author_name
_audit_author_address
a
;Zhengzhou university
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H46 Cl2 Co2 F4 Fe2 N12 O6'
_chemical_formula_weight         1407.55

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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.349(2)
_cell_length_b                   11.287(2)
_cell_length_c                   13.426(3)
_cell_angle_alpha                96.99(3)
_cell_angle_beta                 94.89(3)
_cell_angle_gamma                92.12(3)
_cell_volume                     1549.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4766
_cell_measurement_theta_min      2.2285
_cell_measurement_theta_max      30.6767

_exptl_crystal_description       Prism
_exptl_crystal_colour            jacinth
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             714
_exptl_transmission_factor_min   0
_exptl_transmission_factor_max   0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.143
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   0
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            14784
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5427
_reflns_number_gt                4554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+2.9739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     0
_atom_sites_solution_secondary   0
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5427
_refine_ls_number_parameters     417
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.6651(4) 0.6544(4) -0.0836(3) 0.0447(10) Uani 1 1 d . . . . .
C41 C 0.7433(5) 0.7431(4) -0.0325(4) 0.0492(13) Uani 1 1 d . . . . .
N6 N 0.8720(4) 0.7236(4) -0.0358(3) 0.0559(12) Uani 1 1 d . . . . .
C40 C 0.8721(5) 0.6184(5) -0.0911(4) 0.0498(13) Uani 1 1 d . . . . .
N5 N 0.7508(4) 0.5740(3) -0.1205(3) 0.0402(9) Uani 1 1 d . . . . .
C39 C 0.7058(4) 0.4639(4) -0.1867(3) 0.0392(10) Uani 1 1 d . . . . .
Co1 Co 0.53051(6) 0.40899(5) 0.07807(4) 0.0342(2) Uani 1 1 d . . . . .
Fe1 Fe 1.00590(7) 0.84752(6) 0.67975(5) 0.0442(2) Uani 1 1 d . . . . .
Cl1 Cl 0.93786(13) 0.65467(14) 0.19281(10) 0.0575(4) Uani 1 1 d . . . . .
F1 F 0.3690(4) 0.0112(3) -0.4140(3) 0.0760(11) Uani 1 1 d . . . . .
F2 F 0.7591(3) 0.2260(3) -0.2880(3) 0.0744(11) Uani 1 1 d . . . . .
O1 O 0.7215(3) 0.4864(3) 0.1380(2) 0.0449(8) Uani 1 1 d . . . . .
O2 O 0.5767(3) 0.4490(3) 0.2417(2) 0.0451(8) Uani 1 1 d . . . . .
O5 O 0.5530(3) 0.4255(3) -0.0660(2) 0.0347(7) Uani 1 1 d . . . . .
N1 N 0.6082(4) 0.2357(3) 0.0565(3) 0.0385(9) Uani 1 1 d . . . . .
N2 N 0.7009(4) 0.2192(4) -0.0104(3) 0.0441(10) Uani 1 1 d . . . . .
N3 N 0.6657(6) 0.0439(4) 0.0422(4) 0.0688(14) Uani 1 1 d . . . . .
C1 C 0.6874(4) 0.4928(4) 0.2263(3) 0.0374(10) Uani 1 1 d . . . . .
C2 C 0.7759(4) 0.5514(4) 0.3151(3) 0.0371(10) Uani 1 1 d . . . . .
C3 C 0.8896(4) 0.6205(4) 0.3085(3) 0.0370(10) Uani 1 1 d . . . . .
C4 C 0.9698(5) 0.6678(4) 0.3934(4) 0.0409(11) Uani 1 1 d . . . . .
H4 H 1.0456 0.7110 0.3857 0.050(15) Uiso 1 1 d R . . . .
C5 C 0.9380(5) 0.6511(4) 0.4899(4) 0.0410(11) Uani 1 1 d . . . . .
C6 C 0.8220(5) 0.5839(5) 0.4978(4) 0.0527(14) Uani 1 1 d . . . . .
H6 H 0.7977 0.5709 0.5603 0.08(2) Uiso 1 1 d R . . . .
C7 C 0.7438(5) 0.5366(5) 0.4121(4) 0.0501(13) Uani 1 1 d . . . . .
H7 H 0.6673 0.4941 0.4189 0.10(2) Uiso 1 1 d R . . . .
C15 C 1.0256(5) 0.6968(4) 0.5801(4) 0.0419(11) Uani 1 1 d . . . . .
C16 C 1.1370(5) 0.7779(5) 0.5852(4) 0.0503(13) Uani 1 1 d . . . . .
H16 H 1.1678 0.8138 0.5282 0.075(19) Uiso 1 1 d R . . . .
C17 C 1.1941(5) 0.7969(5) 0.6860(4) 0.0572(14) Uani 1 1 d . . . . .
H17 H 1.2710 0.8489 0.7102 0.054(15) Uiso 1 1 d R . . . .
C18 C 1.1198(6) 0.7289(5) 0.7447(4) 0.0563(14) Uani 1 1 d . . . . .
H18 H 1.1376 0.7268 0.8173 0.057(16) Uiso 1 1 d R . . . .
C19 C 1.0152(5) 0.6668(5) 0.6808(4) 0.0491(12) Uani 1 1 d . . . . .
H19 H 0.9487 0.6134 0.7017 0.056(16) Uiso 1 1 d R . . . .
C20 C 1.0051(8) 1.0168(6) 0.7555(6) 0.083(2) Uani 1 1 d . U . . .
H20A H 1.0803 1.0604 0.7944 0.100 Uiso 1 1 calc R U . . .
C21 C 0.9181(7) 0.9396(6) 0.7933(6) 0.0783(19) Uani 1 1 d . U . . .
H21 H 0.9223 0.9214 0.8629 0.07(2) Uiso 1 1 d R . . . .
C22 C 0.8259(7) 0.8927(7) 0.7142(7) 0.085(2) Uani 1 1 d . U . . .
H22A H 0.7518 0.8376 0.7188 0.102 Uiso 1 1 calc R U . . .
C23 C 0.8587(8) 0.9441(8) 0.6258(7) 0.096(2) Uani 1 1 d . U . . .
H23A H 0.8115 0.9289 0.5587 0.116 Uiso 1 1 calc R U . . .
C24 C 0.9698(9) 1.0202(6) 0.6529(7) 0.091(2) Uani 1 1 d . U . . .
H24 H 1.0155 1.0658 0.6080 0.12(3) Uiso 1 1 d R . . . .
C35 C 0.5918(5) 0.1279(5) 0.0850(4) 0.0504(13) Uani 1 1 d . . . . .
H35 H 0.5340 0.1123 0.1316 0.052(15) Uiso 1 1 d R . . . .
C36 C 0.7321(6) 0.1044(5) -0.0171(5) 0.0617(16) Uani 1 1 d . . . . .
H36 H 0.7926 0.0709 -0.0581 0.09(2) Uiso 1 1 d R . . . .
C37 C 0.7498(4) 0.3160(4) -0.0624(4) 0.0419(11) Uani 1 1 d . . . . .
H37A H 0.8156 0.2866 -0.1050 0.063(17) Uiso 1 1 d R . . . .
H37B H 0.7903 0.3787 -0.0125 0.042(13) Uiso 1 1 d R . . . .
C38 C 0.6407(4) 0.3695(4) -0.1277(3) 0.0340(10) Uani 1 1 d . . . . .
H39A H 0.7790 0.4297 -0.2182 0.055(15) Uiso 1 1 d R . . . .
H39B H 0.6436 0.4835 -0.2400 0.034(12) Uiso 1 1 d R . . . .
H40 H 0.9470 0.5805 -0.1076 0.061(17) Uiso 1 1 d R . . . .
H51 H 0.7117 0.8178 -0.0076 0.051(15) Uiso 1 1 d R . . . .
C42 C 0.5695(4) 0.2711(4) -0.2053(3) 0.0364(10) Uani 1 1 d . . . . .
C43 C 0.4376(5) 0.2437(4) -0.2021(4) 0.0426(11) Uani 1 1 d . . . . .
H43 H 0.3939 0.2850 -0.1525 0.024(10) Uiso 1 1 d R . . . .
C44 C 0.3700(5) 0.1567(5) -0.2707(4) 0.0528(13) Uani 1 1 d . . . . .
H44 H 0.2819 0.1407 -0.2676 0.067(18) Uiso 1 1 d R . . . .
C45 C 0.4359(6) 0.0957(5) -0.3440(4) 0.0522(13) Uani 1 1 d . . . . .
C46 C 0.5662(6) 0.1163(5) -0.3511(4) 0.0556(14) Uani 1 1 d . . . . .
H46 H 0.6100 0.0740 -0.4004 0.042(13) Uiso 1 1 d R . . . .
C47 C 0.6287(5) 0.2047(5) -0.2811(4) 0.0479(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C41 1.345(6) . ?
N4 N5 1.371(6) . ?
N4 Co1 2.132(4) 2_665 ?
C41 N6 1.362(7) . ?
C41 H51 0.9485 . ?
N6 C40 1.322(7) . ?
C40 N5 1.343(6) . ?
C40 H40 0.9292 . ?
N5 C39 1.473(6) . ?
C39 C38 1.569(6) . ?
C39 H39A 0.9693 . ?
C39 H39B 0.9720 . ?
Co1 O5 1.998(3) . ?
Co1 O5 2.105(3) 2_665 ?
Co1 N4 2.132(4) 2_665 ?
Co1 N1 2.139(4) . ?
Co1 O1 2.178(3) . ?
Co1 O2 2.197(3) . ?
Fe1 C22 2.026(7) . ?
Fe1 C21 2.037(6) . ?
Fe1 C23 2.040(6) . ?
Fe1 C18 2.042(5) . ?
Fe1 C19 2.047(5) . ?
Fe1 C17 2.048(5) . ?
Fe1 C20 2.052(6) . ?
Fe1 C16 2.049(5) . ?
Fe1 C15 2.060(5) . ?
Fe1 C24 2.066(7) . ?
Cl1 C3 1.753(5) . ?
F1 C45 1.377(6) . ?
F2 C47 1.375(6) . ?
O1 C1 1.261(6) . ?
O2 C1 1.274(5) . ?
O5 C38 1.397(5) . ?
O5 Co1 2.105(3) 2_665 ?
N1 C35 1.328(6) . ?
N1 N2 1.371(5) . ?
N2 C36 1.341(6) . ?
N2 C37 1.464(6) . ?
N3 C36 1.328(8) . ?
N3 C35 1.345(7) . ?
C1 C2 1.509(6) . ?
C2 C7 1.398(7) . ?
C2 C3 1.403(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.397(7) . ?
C4 H4 0.9288 . ?
C5 C6 1.415(7) . ?
C5 C15 1.476(6) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9234 . ?
C7 H7 0.9273 . ?
C15 C16 1.437(7) . ?
C15 C19 1.445(7) . ?
C16 C17 1.417(7) . ?
C16 H16 0.9791 . ?
C17 C18 1.418(8) . ?
C17 H17 0.9788 . ?
C18 C19 1.428(7) . ?
C18 H18 0.9799 . ?
C19 H19 0.9798 . ?
C20 C21 1.397(10) . ?
C20 C24 1.400(11) . ?
C20 H20A 0.9800 . ?
C21 C22 1.404(10) . ?
C21 H21 0.9791 . ?
C22 C23 1.444(11) . ?
C22 H22A 0.9800 . ?
C23 C24 1.404(12) . ?
C23 H23A 0.9800 . ?
C24 H24 0.9791 . ?
C35 H35 0.9295 . ?
C36 H36 0.9291 . ?
C37 C38 1.556(6) . ?
C37 H37A 0.9688 . ?
C37 H37B 0.9689 . ?
C38 C42 1.545(6) . ?
C42 C47 1.389(7) . ?
C42 C43 1.394(6) . ?
C43 C44 1.386(7) . ?
C43 H43 0.9262 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9278 . ?
C45 C46 1.373(8) . ?
C46 C47 1.385(7) . ?
C46 H46 0.9280 . ?

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
C41 N4 N5 103.1(4) . . ?
C41 N4 Co1 135.4(4) . 2_665 ?
N5 N4 Co1 117.6(3) . 2_665 ?
N4 C41 N6 113.6(5) . . ?
N4 C41 H51 122.3 . . ?
N6 C41 H51 123.2 . . ?
C40 N6 C41 103.3(4) . . ?
N6 C40 N5 111.5(5) . . ?
N6 C40 H40 123.9 . . ?
N5 C40 H40 124.7 . . ?
C40 N5 N4 108.6(4) . . ?
C40 N5 C39 129.8(4) . . ?
N4 N5 C39 121.5(4) . . ?
N5 C39 C38 112.1(3) . . ?
N5 C39 H39A 109.1 . . ?
C38 C39 H39A 109.5 . . ?
N5 C39 H39B 109.3 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.7 . . ?
O5 Co1 O5 79.68(13) . 2_665 ?
O5 Co1 N4 106.83(14) . 2_665 ?
O5 Co1 N4 84.05(14) 2_665 2_665 ?
O5 Co1 N1 88.93(14) . . ?
O5 Co1 N1 167.92(13) 2_665 . ?
N4 Co1 N1 95.51(15) 2_665 . ?
O5 Co1 O1 96.02(12) . . ?
O5 Co1 O1 94.93(13) 2_665 . ?
N4 Co1 O1 156.49(14) 2_665 . ?
N1 Co1 O1 90.24(14) . . ?
O5 Co1 O2 154.79(13) . . ?
O5 Co1 O2 93.29(13) 2_665 . ?
N4 Co1 O2 96.35(14) 2_665 . ?
N1 Co1 O2 98.76(14) . . ?
O1 Co1 O2 60.21(12) . . ?
C22 Fe1 C21 40.4(3) . . ?
C22 Fe1 C23 41.6(3) . . ?
C21 Fe1 C23 68.3(3) . . ?
C22 Fe1 C18 126.8(3) . . ?
C21 Fe1 C18 106.4(3) . . ?
C23 Fe1 C18 167.0(3) . . ?
C22 Fe1 C19 107.4(3) . . ?
C21 Fe1 C19 117.0(3) . . ?
C23 Fe1 C19 129.8(3) . . ?
C18 Fe1 C19 40.9(2) . . ?
C22 Fe1 C17 164.3(3) . . ?
C21 Fe1 C17 126.5(3) . . ?
C23 Fe1 C17 152.1(3) . . ?
C18 Fe1 C17 40.6(2) . . ?
C19 Fe1 C17 68.7(2) . . ?
C22 Fe1 C20 67.6(3) . . ?
C21 Fe1 C20 40.0(3) . . ?
C23 Fe1 C20 67.1(3) . . ?
C18 Fe1 C20 117.0(3) . . ?
C19 Fe1 C20 150.3(3) . . ?
C17 Fe1 C20 107.7(3) . . ?
C22 Fe1 C16 153.9(3) . . ?
C21 Fe1 C16 164.9(3) . . ?
C23 Fe1 C16 119.9(3) . . ?
C18 Fe1 C16 68.3(2) . . ?
C19 Fe1 C16 68.8(2) . . ?
C17 Fe1 C16 40.5(2) . . ?
C20 Fe1 C16 128.6(3) . . ?
C22 Fe1 C15 119.1(3) . . ?
C21 Fe1 C15 152.0(3) . . ?
C23 Fe1 C15 109.9(3) . . ?
C18 Fe1 C15 68.9(2) . . ?
C19 Fe1 C15 41.19(19) . . ?
C17 Fe1 C15 68.7(2) . . ?
C20 Fe1 C15 167.2(3) . . ?
C16 Fe1 C15 40.9(2) . . ?
C22 Fe1 C24 68.5(3) . . ?
C21 Fe1 C24 67.6(3) . . ?
C23 Fe1 C24 40.0(3) . . ?
C18 Fe1 C24 150.4(3) . . ?
C19 Fe1 C24 168.2(3) . . ?
C17 Fe1 C24 118.2(3) . . ?
C20 Fe1 C24 39.7(3) . . ?
C16 Fe1 C24 109.6(3) . . ?
C15 Fe1 C24 130.1(3) . . ?
C1 O1 Co1 90.4(3) . . ?
C1 O2 Co1 89.2(3) . . ?
C38 O5 Co1 128.3(3) . . ?
C38 O5 Co1 127.4(3) . 2_665 ?
Co1 O5 Co1 100.32(13) . 2_665 ?
C35 N1 N2 102.9(4) . . ?
C35 N1 Co1 139.9(4) . . ?
N2 N1 Co1 117.1(3) . . ?
C36 N2 N1 108.0(4) . . ?
C36 N2 C37 129.6(5) . . ?
N1 N2 C37 122.3(4) . . ?
C36 N3 C35 102.3(5) . . ?
O1 C1 O2 120.0(4) . . ?
O1 C1 C2 121.1(4) . . ?
O2 C1 C2 118.9(4) . . ?
C7 C2 C3 116.6(4) . . ?
C7 C2 C1 118.4(4) . . ?
C3 C2 C1 125.0(4) . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 Cl1 115.9(4) . . ?
C2 C3 Cl1 122.1(3) . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 C15 121.1(4) . . ?
C6 C5 C15 121.2(4) . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 120.1 . . ?
C2 C7 C6 122.2(5) . . ?
C2 C7 H7 118.5 . . ?
C6 C7 H7 119.3 . . ?
C16 C15 C19 106.9(4) . . ?
C16 C15 C5 127.3(5) . . ?
C19 C15 C5 125.8(5) . . ?
C16 C15 Fe1 69.1(3) . . ?
C19 C15 Fe1 68.9(3) . . ?
C5 C15 Fe1 127.2(3) . . ?
C17 C16 C15 108.7(5) . . ?
C17 C16 Fe1 69.7(3) . . ?
C15 C16 Fe1 70.0(3) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 125.3 . . ?
Fe1 C16 H16 126.2 . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 Fe1 69.5(3) . . ?
C16 C17 Fe1 69.8(3) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 125.5 . . ?
Fe1 C17 H17 125.9 . . ?
C17 C18 C19 108.6(5) . . ?
C17 C18 Fe1 69.9(3) . . ?
C19 C18 Fe1 69.8(3) . . ?
C17 C18 H18 124.9 . . ?
C19 C18 H18 126.5 . . ?
Fe1 C18 H18 125.4 . . ?
C18 C19 C15 107.7(5) . . ?
C18 C19 Fe1 69.4(3) . . ?
C15 C19 Fe1 69.9(3) . . ?
C18 C19 H19 125.9 . . ?
C15 C19 H19 126.5 . . ?
Fe1 C19 H19 126.3 . . ?
C21 C20 C24 109.5(8) . . ?
C21 C20 Fe1 69.4(4) . . ?
C24 C20 Fe1 70.7(4) . . ?
C21 C20 H20A 125.3 . . ?
C24 C20 H20A 125.3 . . ?
Fe1 C20 H20A 125.3 . . ?
C20 C21 C22 108.2(7) . . ?
C20 C21 Fe1 70.6(4) . . ?
C22 C21 Fe1 69.4(4) . . ?
C20 C21 H21 125.3 . . ?
C22 C21 H21 126.5 . . ?
Fe1 C21 H21 125.2 . . ?
C21 C22 C23 106.9(7) . . ?
C21 C22 Fe1 70.2(4) . . ?
C23 C22 Fe1 69.7(4) . . ?
C21 C22 H22A 126.5 . . ?
C23 C22 H22A 126.5 . . ?
Fe1 C22 H22A 126.5 . . ?
C24 C23 C22 107.9(7) . . ?
C24 C23 Fe1 71.0(4) . . ?
C22 C23 Fe1 68.7(4) . . ?
C24 C23 H23A 126.0 . . ?
C22 C23 H23A 126.0 . . ?
Fe1 C23 H23A 126.0 . . ?
C23 C24 C20 107.5(7) . . ?
C23 C24 Fe1 69.0(4) . . ?
C20 C24 Fe1 69.6(4) . . ?
C23 C24 H24 126.3 . . ?
C20 C24 H24 126.2 . . ?
Fe1 C24 H24 125.6 . . ?
N1 C35 N3 115.1(5) . . ?
N1 C35 H35 122.2 . . ?
N3 C35 H35 122.7 . . ?
N3 C36 N2 111.6(5) . . ?
N3 C36 H36 123.9 . . ?
N2 C36 H36 124.5 . . ?
N2 C37 C38 112.6(4) . . ?
N2 C37 H37A 109.5 . . ?
C38 C37 H37A 109.1 . . ?
N2 C37 H37B 108.7 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O5 C38 C42 110.4(3) . . ?
O5 C38 C37 110.0(4) . . ?
C42 C38 C37 110.6(4) . . ?
O5 C38 C39 109.4(3) . . ?
C42 C38 C39 108.3(3) . . ?
C37 C38 C39 108.0(4) . . ?
C47 C42 C43 115.5(4) . . ?
C47 C42 C38 124.1(4) . . ?
C43 C42 C38 120.4(4) . . ?
C44 C43 C42 122.2(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.6 . . ?
C46 C45 F1 118.2(5) . . ?
C46 C45 C44 122.7(5) . . ?
F1 C45 C44 119.0(5) . . ?
C45 C46 C47 116.3(5) . . ?
C45 C46 H46 122.1 . . ?
C47 C46 H46 121.7 . . ?
F2 C47 C46 116.6(4) . . ?
F2 C47 C42 118.7(4) . . ?
C46 C47 C42 124.8(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
N5 N4 C41 N6 0.5(6) . . . . ?
Co1 N4 C41 N6 156.7(4) 2_665 . . . ?
N4 C41 N6 C40 -0.2(6) . . . . ?
C41 N6 C40 N5 -0.2(6) . . . . ?
N6 C40 N5 N4 0.5(6) . . . . ?
N6 C40 N5 C39 176.3(4) . . . . ?
C41 N4 N5 C40 -0.6(5) . . . . ?
Co1 N4 N5 C40 -161.9(3) 2_665 . . . ?
C41 N4 N5 C39 -176.8(4) . . . . ?
Co1 N4 N5 C39 21.9(5) 2_665 . . . ?
C40 N5 C39 C38 111.8(5) . . . . ?
N4 N5 C39 C38 -73.0(5) . . . . ?
C35 N1 N2 C36 0.2(5) . . . . ?
Co1 N1 N2 C36 -176.9(3) . . . . ?
C35 N1 N2 C37 179.7(4) . . . . ?
Co1 N1 N2 C37 2.5(5) . . . . ?
Co1 O1 C1 O2 5.1(4) . . . . ?
Co1 O1 C1 C2 -175.1(4) . . . . ?
Co1 O2 C1 O1 -5.0(4) . . . . ?
Co1 O2 C1 C2 175.2(4) . . . . ?
O1 C1 C2 C7 -168.4(5) . . . . ?
O2 C1 C2 C7 11.4(7) . . . . ?
O1 C1 C2 C3 11.6(7) . . . . ?
O2 C1 C2 C3 -168.6(4) . . . . ?
C7 C2 C3 C4 2.8(7) . . . . ?
C1 C2 C3 C4 -177.2(4) . . . . ?
C7 C2 C3 Cl1 -176.2(4) . . . . ?
C1 C2 C3 Cl1 3.8(7) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
Cl1 C3 C4 C5 177.1(4) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C3 C4 C5 C15 177.4(4) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C15 C5 C6 C7 -176.8(5) . . . . ?
C3 C2 C7 C6 -2.2(8) . . . . ?
C1 C2 C7 C6 177.8(5) . . . . ?
C5 C6 C7 C2 0.8(9) . . . . ?
C4 C5 C15 C16 11.5(8) . . . . ?
C6 C5 C15 C16 -171.6(5) . . . . ?
C4 C5 C15 C19 -168.0(5) . . . . ?
C6 C5 C15 C19 8.8(8) . . . . ?
C4 C5 C15 Fe1 102.5(5) . . . . ?
C6 C5 C15 Fe1 -80.7(6) . . . . ?
C19 C15 C16 C17 0.3(6) . . . . ?
C5 C15 C16 C17 -179.3(5) . . . . ?
Fe1 C15 C16 C17 59.1(4) . . . . ?
C19 C15 C16 Fe1 -58.8(3) . . . . ?
C5 C15 C16 Fe1 121.6(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
Fe1 C16 C17 C18 59.1(4) . . . . ?
C15 C16 C17 Fe1 -59.3(4) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
Fe1 C17 C18 C19 59.2(4) . . . . ?
C16 C17 C18 Fe1 -59.3(4) . . . . ?
C17 C18 C19 C15 0.3(6) . . . . ?
Fe1 C18 C19 C15 59.7(4) . . . . ?
C17 C18 C19 Fe1 -59.3(4) . . . . ?
C16 C15 C19 C18 -0.4(6) . . . . ?
C5 C15 C19 C18 179.3(5) . . . . ?
Fe1 C15 C19 C18 -59.3(4) . . . . ?
C16 C15 C19 Fe1 58.9(3) . . . . ?
C5 C15 C19 Fe1 -121.4(5) . . . . ?
C24 C20 C21 C22 0.1(8) . . . . ?
Fe1 C20 C21 C22 -59.4(5) . . . . ?
C24 C20 C21 Fe1 59.5(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
Fe1 C21 C22 C23 -60.4(5) . . . . ?
C20 C21 C22 Fe1 60.2(5) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
Fe1 C22 C23 C24 -60.5(5) . . . . ?
C21 C22 C23 Fe1 60.7(5) . . . . ?
C22 C23 C24 C20 -0.2(8) . . . . ?
Fe1 C23 C24 C20 -59.2(5) . . . . ?
C22 C23 C24 Fe1 59.0(5) . . . . ?
C21 C20 C24 C23 0.1(8) . . . . ?
Fe1 C20 C24 C23 58.8(5) . . . . ?
C21 C20 C24 Fe1 -58.7(5) . . . . ?
N2 N1 C35 N3 -0.1(6) . . . . ?
Co1 N1 C35 N3 176.1(4) . . . . ?
C36 N3 C35 N1 -0.2(7) . . . . ?
C35 N3 C36 N2 0.3(7) . . . . ?
N1 N2 C36 N3 -0.4(7) . . . . ?
C37 N2 C36 N3 -179.7(5) . . . . ?
C36 N2 C37 C38 119.7(6) . . . . ?
N1 N2 C37 C38 -59.6(6) . . . . ?
Co1 O5 C38 C42 106.5(4) . . . . ?
Co1 O5 C38 C42 -100.4(4) 2_665 . . . ?
Co1 O5 C38 C37 -15.9(5) . . . . ?
Co1 O5 C38 C37 137.2(3) 2_665 . . . ?
Co1 O5 C38 C39 -134.4(3) . . . . ?
Co1 O5 C38 C39 18.7(5) 2_665 . . . ?
N2 C37 C38 O5 65.5(5) . . . . ?
N2 C37 C38 C42 -56.8(5) . . . . ?
N2 C37 C38 C39 -175.1(4) . . . . ?
N5 C39 C38 O5 46.8(5) . . . . ?
N5 C39 C38 C42 167.2(4) . . . . ?
N5 C39 C38 C37 -72.9(5) . . . . ?
O5 C38 C42 C47 175.7(5) . . . . ?
C37 C38 C42 C47 -62.2(6) . . . . ?
C39 C38 C42 C47 55.9(6) . . . . ?
O5 C38 C42 C43 -4.3(6) . . . . ?
C37 C38 C42 C43 117.7(5) . . . . ?
C39 C38 C42 C43 -124.1(5) . . . . ?
C47 C42 C43 C44 -0.5(8) . . . . ?
C38 C42 C43 C44 179.5(5) . . . . ?
C42 C43 C44 C45 0.1(8) . . . . ?
C43 C44 C45 C46 0.9(9) . . . . ?
C43 C44 C45 F1 -178.5(5) . . . . ?
F1 C45 C46 C47 178.0(5) . . . . ?
C44 C45 C46 C47 -1.4(9) . . . . ?
C45 C46 C47 F2 -179.9(5) . . . . ?
C45 C46 C47 C42 0.9(9) . . . . ?
C43 C42 C47 F2 -179.2(5) . . . . ?
C38 C42 C47 F2 0.7(8) . . . . ?
C43 C42 C47 C46 0.0(8) . . . . ?
C38 C42 C47 C46 180.0(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
C46 H46 F1 0.93 2.59 3.434(6) 151.5 2_654
C41 H51 N3 0.95 2.63 3.562(7) 167.6 1_565
C39 H39B O2 0.97 2.43 3.175(6) 133.2 2_665
C39 H39A F2 0.97 2.37 2.952(6) 118.1 .
C37 H37B O1 0.97 2.40 3.152(6) 133.7 .
C37 H37A F2 0.97 2.48 3.086(6) 120.3 .
C37 H37A Cl1 0.97 2.99 3.828(5) 146.0 2_765
C4 H4 F2 0.93 2.62 3.486(6) 154.7 2_765

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.071


