# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8304-hwh-oet-100k_autored
_database_code_depnum_ccdc_archive 'CCDC 2343100'
loop_
_audit_author_name
_audit_author_address
Fe
;ningbo university
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl2 Fe N4 O2, H2 O, C4 H7 N O'
_chemical_formula_sum            'C32 H33 Cl2 Fe N5 O4'
_chemical_formula_weight         678.38
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9973(4)
_cell_length_b                   10.5261(4)
_cell_length_c                   15.9410(6)
_cell_angle_alpha                89.362(3)
_cell_angle_beta                 75.855(3)
_cell_angle_gamma                75.243(3)
_cell_volume                     1570.66(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      75.5810
_cell_measurement_theta_min      2.8580
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    5.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.000
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   0.00   0.50    0.18    --  -52.00  78.00 -48.00   52
  2  ω    -59.00 -31.00   0.50    0.18    --  -52.00  78.00 -48.00   56
  3  ω    -74.00 -47.00   0.50    0.18    --  -38.95  78.00 -48.00   54
  4  ω    -43.00 -18.00   0.50    0.18    --  -38.95  78.00 -48.00   50
  5  ω    -32.00  31.00   0.50    0.18    --  -52.00  30.00 120.00  126
  6  ω     40.00 120.00   0.50    0.18    --   38.95-179.00 -60.00  160
  7  ω     75.00 101.00   0.50    0.71    --  111.82-111.00 -90.00   52
  8  ω     36.00  72.00   0.50    0.71    --  111.82-111.00 -90.00   72
  9  ω     35.00  60.00   0.50    0.71    --  111.82-111.00 -30.00   50
 10  ω     37.00  64.00   0.50    0.71    --  111.82-111.00 -60.00   54
 11  ω     43.00 107.00   0.50    0.71    --  111.82-111.00-120.00  128
 12  ω     81.00 107.00   0.50    0.71    --  111.82-111.00 -30.00   52
 13  ω     83.00 108.00   0.50    0.71    --  111.82-111.00 -60.00   50
 14  ω     35.00 106.00   0.50    0.71    --  111.82-111.00-150.00  142
 15  ω     81.00 106.00   0.50    0.71    --  111.82-111.00  30.00   50
 16  ω     35.00 107.00   0.50    0.71    --  111.82-111.00 120.00  144
 17  ω     36.00  68.00   0.50    0.71    --  111.82 -94.00  60.00   64
 18  ω     36.00  68.00   0.50    0.71    --  111.82-111.00  30.00   64
 19  ω     34.00 103.00   0.50    0.71    --  111.82 -94.00  30.00  138
 20  ω    -17.00  51.00   0.50    0.18    --   38.95 -78.00-173.00  136
 21  ω     47.00  73.00   0.50    0.71    --  111.82 -78.00-173.00   52
 22  ω     38.00 103.00   0.50    0.71    --  111.82 -77.00 -90.00  130
 23  ω     40.00  66.00   0.50    0.71    --  111.82 -61.00 -90.00   52
 24  ω     38.00  65.00   0.50    0.71    --  111.82 -61.00 -30.00   54
 25  ω    -31.00  -6.00   0.50    0.18    --   38.95 -19.00-180.00   50
 26  ω     40.00  65.00   0.50    0.71    --  111.82 -61.00  60.00   50
 27  ω     45.00  99.00   0.50    0.71    --  111.82 -77.00  90.00  108
 28  ω     38.00  63.00   0.50    0.71    --  111.82 -61.00 120.00   50
 29  ω     68.00  94.00   0.50    0.71    --  111.82   0.00  60.00   52
 30  ω     85.00 172.00   0.50    0.71    --  111.82  78.00 -48.00  174
 31  ω    132.00 171.00   0.50    0.71    --  111.82  61.00-150.00   78
 32  ω     85.00 144.00   0.50    0.71    --  111.82  61.00-120.00  118
 33  ω     84.00 109.00   0.50    0.71    --  111.82  61.00-150.00   50
 34  ω     83.00 145.00   0.50    0.71    --  111.82  61.00 -90.00  124
 35  ω    146.00 171.00   0.50    0.71    --  111.82  61.00-120.00   50
 36  ω    134.00 175.00   0.50    0.71    --  111.82  45.00-120.00   82
 37  ω     89.00 121.00   0.50    0.71    --  111.82  45.00-120.00   64
 38  ω      4.00 112.00   0.50    0.18    --   38.95  78.00 -48.00  216
 39  ω    145.00 170.00   0.50    0.71    --  111.82   0.00  60.00   50
 40  ω    126.00 175.00   0.50    0.71    --  111.82  30.00   0.00   98
 41  ω     78.00 121.00   0.50    0.71    --  111.82  30.00   0.00   86
 42  ω     88.00 149.00   0.50    0.71    --  111.82 111.00 -90.00  122
 43  ω     44.00 121.00   0.50    0.18    --   38.95 179.00-180.00  154
 44  ω     57.00  87.00   0.50    0.71    --  111.82 179.00 -90.00   60
 45  ω     52.00  98.00   0.50    0.71    --  111.82 179.00-150.00   92
 46  ω    111.00 146.00   0.50    0.71    --  111.82 179.00 -90.00   70
 47  ω    119.00 144.00   0.50    0.71    --  111.82 179.00-150.00   50
 48  ω     43.00 118.00   0.50    0.18    --   38.95 179.00  90.00  150
 49  ω     45.00  99.00   0.50    0.71    --  111.82 179.00 120.00  108
 50  ω    106.00 142.00   0.50    0.71    --  111.82 179.00 120.00   72
 51  ω    -59.00 -20.00   0.50    0.18    --  -38.95 -78.00-173.00   78
 52  ω   -101.00 -71.00   0.50    0.18    --  -52.00 -78.00-173.00   60
 53  ω   -124.00 -92.00   0.50    0.18    --  -52.00 -94.00-180.00   64
 54  ω   -130.00 -87.00   0.50    0.18    --  -52.00 -94.00 -90.00   86
 55  ω   -131.00 -99.00   0.50    0.18    --  -52.00 -94.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1411714000
_diffrn_orient_matrix_UB_12      0.0403913000
_diffrn_orient_matrix_UB_13      -0.0301710000
_diffrn_orient_matrix_UB_21      0.0456173000
_diffrn_orient_matrix_UB_22      -0.0981370000
_diffrn_orient_matrix_UB_23      -0.0791106000
_diffrn_orient_matrix_UB_31      -0.0712280000
_diffrn_orient_matrix_UB_32      0.1082242000
_diffrn_orient_matrix_UB_33      -0.0528554000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5894
_reflns_number_total             6324
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+0.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(H01L)=Sof(H01M)=Sof(H01N)=Sof(N1)=Sof(C25)=Sof(H25)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(H01I)=Sof(H01J)=Sof(H01K)=Sof(N016)=Sof(C017)=Sof(H017)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(H1C)=FVAR(1)
3.a Free rotating group:
 O006(H00C,H00D)
3.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C011(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Z(H00Z), C010(H010), C017(H017), C25(H25)
3.d Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C013(H01F,H01G,H01H), C014(H01I,H01J,H01K), C015(H01L,
 H01M,H01N), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.55643(3) 0.30877(3) 0.77075(2) 0.02367(10) Uani 1 1 d . . . . .
Cl02 Cl 0.53843(6) 0.54614(5) 0.76775(3) 0.02961(13) Uani 1 1 d . . . . .
Cl03 Cl 0.75770(5) 0.23773(5) 0.83502(3) 0.02915(13) Uani 1 1 d . . . . .
O004 O 0.21319(16) 0.34799(16) 0.78883(10) 0.0318(3) Uani 1 1 d . . . . .
O005 O 0.61316(17) 0.03009(14) 0.65604(10) 0.0315(3) Uani 1 1 d . . . . .
O006 O 0.8298(2) 0.6022(2) 0.64715(12) 0.0436(4) Uani 1 1 d G . . . .
H00C H 0.877695 0.624765 0.680713 0.065 Uiso 1 1 d G U . . .
H00D H 0.758860 0.580581 0.682495 0.065 Uiso 1 1 d G U . . .
N007 N 0.69631(19) 0.28955(17) 0.64020(12) 0.0271(4) Uani 1 1 d . . . . .
N008 N 0.41990(18) 0.32862(17) 0.90151(11) 0.0260(4) Uani 1 1 d . . . . .
N009 N 0.50548(19) 0.11304(17) 0.79139(12) 0.0265(4) Uani 1 1 d . . . . .
N00A N 0.40903(19) 0.33245(17) 0.68259(11) 0.0257(3) Uani 1 1 d . . . . .
O00B O 0.9949(2) 0.6830(2) 0.74655(12) 0.0486(5) Uani 1 1 d . . . . .
C00C C 0.2676(2) 0.3533(2) 0.70366(14) 0.0291(4) Uani 1 1 d . . . . .
C00D C 0.7018(3) 0.3157(2) 0.48777(14) 0.0299(4) Uani 1 1 d . . . . .
C00E C 0.6288(2) 0.31136(19) 0.57480(14) 0.0267(4) Uani 1 1 d . . . . .
C00F C 0.4033(2) 0.3517(2) 0.53108(14) 0.0296(4) Uani 1 1 d . . . . .
C00G C 0.4759(2) 0.33142(19) 0.59723(14) 0.0269(4) Uani 1 1 d . . . . .
C00H C 0.5449(2) 0.0090(2) 0.73709(15) 0.0291(4) Uani 1 1 d . . . . .
C00I C 0.2533(3) 0.3763(2) 0.55658(15) 0.0322(5) Uani 1 1 d . . . . .
H00I H 0.199678 0.391666 0.514094 0.039 Uiso 1 1 calc R U . . .
C00J C 0.3166(2) 0.2076(2) 1.02017(14) 0.0297(4) Uani 1 1 d . . . . .
C00K C 0.4474(2) -0.1248(2) 0.84470(16) 0.0334(5) Uani 1 1 d . . . . .
H00K H 0.430049 -0.206771 0.862669 0.040 Uiso 1 1 calc R U . . .
C00L C 0.2814(2) 0.3203(2) 1.07603(14) 0.0321(5) Uani 1 1 d . . . . .
H00L H 0.234144 0.318544 1.135328 0.039 Uiso 1 1 calc R U . . .
C00M C 0.3833(2) 0.4327(2) 0.95585(14) 0.0282(4) Uani 1 1 d . . . . .
H00M H 0.403790 0.511897 0.934066 0.034 Uiso 1 1 calc R U . . .
C00N C 0.4806(3) 0.3536(2) 0.44312(14) 0.0323(5) Uani 1 1 d . . . . .
H00N H 0.430740 0.366642 0.398746 0.039 Uiso 1 1 calc R U . . .
C00O C 0.1846(2) 0.3780(2) 0.64204(15) 0.0315(5) Uani 1 1 d . . . . .
H00O H 0.083501 0.395407 0.659738 0.038 Uiso 1 1 calc R U . . .
C00P C 0.8502(3) 0.3004(2) 0.46938(15) 0.0332(5) Uani 1 1 d . . . . .
H00P H 0.903253 0.305026 0.411726 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.3883(2) 0.2160(2) 0.93289(14) 0.0271(4) Uani 1 1 d . . . . .
C00R C 0.6239(3) 0.3369(2) 0.42214(14) 0.0326(5) Uani 1 1 d . . . . .
H00R H 0.673282 0.339313 0.363349 0.039 Uiso 1 1 calc R U . . .
C00S C 0.8363(2) 0.2737(2) 0.62036(15) 0.0301(4) Uani 1 1 d . . . . .
H00S H 0.884099 0.258134 0.665641 0.036 Uiso 1 1 calc R U . . .
C00T C 0.3986(2) -0.0153(2) 0.90427(15) 0.0299(4) Uani 1 1 d . . . . .
C00U C 0.5196(2) -0.1147(2) 0.76130(15) 0.0320(5) Uani 1 1 d . . . . .
H00U H 0.551859 -0.188111 0.720720 0.038 Uiso 1 1 calc R U . . .
C00V C 0.3157(2) 0.4324(2) 1.04428(14) 0.0310(4) Uani 1 1 d . . . . .
H00V H 0.294205 0.508748 1.081379 0.037 Uiso 1 1 calc R U . . .
C00W C 0.4320(2) 0.1021(2) 0.87419(14) 0.0276(4) Uani 1 1 d . . . . .
C00X C 0.2850(2) 0.0863(2) 1.04799(15) 0.0332(5) Uani 1 1 d . . . . .
H00X H 0.235999 0.080698 1.106463 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.0620(2) 0.3575(3) 0.81975(16) 0.0361(5) Uani 1 1 d . . . . .
H00A H 0.034509 0.293041 0.787055 0.043 Uiso 1 1 calc R U . . .
H00B H 0.005033 0.446869 0.812498 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.9174(3) 0.2788(2) 0.53567(15) 0.0338(5) Uani 1 1 d . . . . .
H00Z H 1.017679 0.267388 0.524345 0.041 Uiso 1 1 calc R U . . .
C010 C 0.3238(2) -0.0205(2) 0.99226(16) 0.0338(5) Uani 1 1 d . . . . .
H010 H 0.300980 -0.099757 1.011983 0.041 Uiso 1 1 calc R U . . .
C011 C 0.6469(3) -0.0732(2) 0.58946(15) 0.0352(5) Uani 1 1 d . . . . .
H01A H 0.559347 -0.098078 0.585827 0.042 Uiso 1 1 calc R U . . .
H01B H 0.715705 -0.151985 0.602530 0.042 Uiso 1 1 calc R U . . .
C012 C 0.0366(3) 0.3283(3) 0.91435(16) 0.0409(5) Uani 1 1 d . . . . .
H01C H 0.092177 0.239002 0.920407 0.061 Uiso 1 1 calc R U . . .
H01D H -0.065256 0.335407 0.938521 0.061 Uiso 1 1 calc R U . . .
H01E H 0.066219 0.391639 0.945602 0.061 Uiso 1 1 calc R U . . .
C013 C 0.7112(3) -0.0200(2) 0.50533(16) 0.0426(6) Uani 1 1 d . . . . .
H01F H 0.737366 -0.087986 0.458448 0.064 Uiso 1 1 calc R U . . .
H01G H 0.796710 0.005751 0.510180 0.064 Uiso 1 1 calc R U . . .
H01H H 0.641423 0.056910 0.492645 0.064 Uiso 1 1 calc R U . . .
C014 C 0.9403(3) 0.9292(3) 0.70275(19) 0.0487(6) Uani 1 1 d . . . . .
H01I H 0.998958 0.949087 0.647902 0.073 Uiso 0.603(9) 1 calc R U P A 1
H01J H 0.869290 1.009700 0.729770 0.073 Uiso 0.603(9) 1 calc R U P A 1
H01K H 0.891456 0.863709 0.691668 0.073 Uiso 0.603(9) 1 calc R U P A 1
C015 C 1.1374(4) 0.7084(4) 0.8506(2) 0.0628(9) Uani 1 1 d . . . . .
H01L H 1.089202 0.640554 0.843206 0.094 Uiso 0.397(9) 1 calc R U P A 2
H01M H 1.128728 0.724187 0.912436 0.094 Uiso 0.397(9) 1 calc R U P A 2
H01N H 1.238597 0.678709 0.820068 0.094 Uiso 0.397(9) 1 calc R U P A 2
N016 N 1.0310(5) 0.8772(5) 0.7604(3) 0.0426(13) Uani 0.603(9) 1 d . . P A 1
C017 C 1.0511(5) 0.7500(5) 0.7798(3) 0.0331(13) Uani 0.603(9) 1 d . . P A 1
H017 H 1.107912 0.714165 0.818456 0.040 Uiso 0.603(9) 1 calc R U P A 1
N1 N 1.0678(6) 0.8364(7) 0.8133(5) 0.048(2) Uani 0.397(9) 1 d . . P A 2
C25 C 0.9996(8) 0.8155(11) 0.7551(5) 0.042(2) Uani 0.397(9) 1 d . . P A 2
H25 H 0.957909 0.883119 0.722296 0.051 Uiso 0.397(9) 1 calc R U P A 2
C1 C 1.0982(11) 0.9701(10) 0.7896(7) 0.065(2) Uani 0.603(9) 1 d . . P A 1
H1A H 1.150490 1.007019 0.739196 0.097 Uiso 0.603(9) 1 calc R U P A 1
H1B H 1.164607 0.924637 0.823012 0.097 Uiso 0.603(9) 1 calc R U P A 1
H1C H 1.024577 1.041242 0.826094 0.097 Uiso 0.603(9) 1 calc R U P A 1
C2 C 1.0843(18) 0.9638(15) 0.8316(9) 0.056(3) Uani 0.397(9) 1 d . . P A 2
H2A H 1.067580 0.978844 0.894280 0.083 Uiso 0.397(9) 1 calc R U P A 2
H2B H 1.015279 1.031420 0.810064 0.083 Uiso 0.397(9) 1 calc R U P A 2
H2C H 1.181470 0.968304 0.802851 0.083 Uiso 0.397(9) 1 calc R U P A 2


_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
Fe01 Cl02 2.4597(6) . ?
Fe01 Cl03 2.4251(6) . ?
Fe01 N007 2.1841(18) . ?
Fe01 N008 2.1738(18) . ?
Fe01 N009 2.2472(18) . ?
Fe01 N00A 2.2418(17) . ?
O004 C00C 1.340(3) . ?
O004 C00Y 1.448(3) . ?
O005 C00H 1.351(3) . ?
O005 C011 1.444(3) . ?
O006 H00C 0.8702 . ?
O006 H00D 0.8700 . ?
N007 C00E 1.362(3) . ?
N007 C00S 1.324(3) . ?
N008 C00M 1.322(3) . ?
N008 C00Q 1.362(3) . ?
N009 C00H 1.319(3) . ?
N009 C00W 1.364(3) . ?
N00A C00C 1.331(3) . ?
N00A C00G 1.360(3) . ?
O00B C017 1.203(5) . ?
O00B C25 1.416(12) . ?
C00C C00O 1.416(3) . ?
C00D C00E 1.407(3) . ?
C00D C00P 1.407(3) . ?
C00D C00R 1.434(3) . ?
C00E C00G 1.443(3) . ?
C00F C00G 1.405(3) . ?
C00F C00I 1.411(3) . ?
C00F C00N 1.428(3) . ?
C00H C00U 1.420(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.365(3) . ?
C00J C00L 1.408(3) . ?
C00J C00Q 1.414(3) . ?
C00J C00X 1.432(3) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.407(3) . ?
C00K C00U 1.366(3) . ?
C00L H00L 0.9500 . ?
C00L C00V 1.369(3) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.407(3) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.355(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.373(4) . ?
C00Q C00W 1.436(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.403(3) . ?
C00T C00W 1.410(3) . ?
C00T C010 1.427(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C010 1.355(3) . ?
C00Y H00A 0.9900 . ?
C00Y H00B 0.9900 . ?
C00Y C012 1.508(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C013 1.507(3) . ?
C012 H01C 0.9800 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 N016 1.452(6) . ?
C015 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 N1 1.537(8) . ?
N016 C017 1.347(8) . ?
N016 C1 1.456(12) . ?
C017 H017 0.9500 . ?
N1 C25 1.327(13) . ?
N1 C2 1.434(17) . ?
C25 H25 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Cl03 Fe01 Cl02 99.69(2) . . ?
N007 Fe01 Cl02 87.23(5) . . ?
N007 Fe01 Cl03 92.11(5) . . ?
N007 Fe01 N009 104.99(7) . . ?
N007 Fe01 N00A 75.27(7) . . ?
N008 Fe01 Cl02 92.44(5) . . ?
N008 Fe01 Cl03 87.09(5) . . ?
N008 Fe01 N007 179.07(7) . . ?
N008 Fe01 N009 75.50(7) . . ?
N008 Fe01 N00A 105.60(7) . . ?
N009 Fe01 Cl02 163.50(5) . . ?
N009 Fe01 Cl03 91.03(5) . . ?
N00A Fe01 Cl02 89.53(5) . . ?
N00A Fe01 Cl03 164.08(5) . . ?
N00A Fe01 N009 83.10(6) . . ?
C00C O004 C00Y 118.57(17) . . ?
C00H O005 C011 118.12(17) . . ?
H00C O006 H00D 104.5 . . ?
C00E N007 Fe01 115.50(14) . . ?
C00S N007 Fe01 126.07(15) . . ?
C00S N007 C00E 117.96(19) . . ?
C00M N008 Fe01 125.91(15) . . ?
C00M N008 C00Q 117.98(19) . . ?
C00Q N008 Fe01 115.35(14) . . ?
C00H N009 Fe01 128.92(15) . . ?
C00H N009 C00W 118.03(19) . . ?
C00W N009 Fe01 112.87(14) . . ?
C00C N00A Fe01 128.46(15) . . ?
C00C N00A C00G 117.70(18) . . ?
C00G N00A Fe01 113.75(14) . . ?
O004 C00C C00O 124.0(2) . . ?
N00A C00C O004 112.85(19) . . ?
N00A C00C C00O 123.1(2) . . ?
C00E C00D C00R 119.7(2) . . ?
C00P C00D C00E 117.5(2) . . ?
C00P C00D C00R 122.7(2) . . ?
N007 C00E C00D 122.8(2) . . ?
N007 C00E C00G 117.62(19) . . ?
C00D C00E C00G 119.6(2) . . ?
C00G C00F C00I 116.9(2) . . ?
C00G C00F C00N 120.1(2) . . ?
C00I C00F C00N 122.9(2) . . ?
N00A C00G C00E 117.53(18) . . ?
N00A C00G C00F 123.4(2) . . ?
C00F C00G C00E 119.0(2) . . ?
O005 C00H C00U 122.7(2) . . ?
N009 C00H O005 113.86(19) . . ?
N009 C00H C00U 123.4(2) . . ?
C00F C00I H00I 119.8 . . ?
C00O C00I C00F 120.3(2) . . ?
C00O C00I H00I 119.8 . . ?
C00L C00J C00Q 117.5(2) . . ?
C00L C00J C00X 123.2(2) . . ?
C00Q C00J C00X 119.3(2) . . ?
C00T C00K H00K 119.6 . . ?
C00U C00K H00K 119.6 . . ?
C00U C00K C00T 120.7(2) . . ?
C00J C00L H00L 120.2 . . ?
C00V C00L C00J 119.5(2) . . ?
C00V C00L H00L 120.2 . . ?
N008 C00M H00M 118.3 . . ?
N008 C00M C00V 123.4(2) . . ?
C00V C00M H00M 118.3 . . ?
C00F C00N H00N 119.6 . . ?
C00R C00N C00F 120.9(2) . . ?
C00R C00N H00N 119.6 . . ?
C00C C00O H00O 120.8 . . ?
C00I C00O C00C 118.5(2) . . ?
C00I C00O H00O 120.8 . . ?
C00D C00P H00P 120.4 . . ?
C00Z C00P C00D 119.3(2) . . ?
C00Z C00P H00P 120.4 . . ?
N008 C00Q C00J 122.6(2) . . ?
N008 C00Q C00W 117.74(19) . . ?
C00J C00Q C00W 119.66(19) . . ?
C00D C00R H00R 119.7 . . ?
C00N C00R C00D 120.7(2) . . ?
C00N C00R H00R 119.7 . . ?
N007 C00S H00S 118.4 . . ?
N007 C00S C00Z 123.2(2) . . ?
C00Z C00S H00S 118.4 . . ?
C00K C00T C00W 116.8(2) . . ?
C00K C00T C010 123.1(2) . . ?
C00W C00T C010 120.1(2) . . ?
C00H C00U H00U 121.0 . . ?
C00K C00U C00H 118.0(2) . . ?
C00K C00U H00U 121.0 . . ?
C00L C00V C00M 119.0(2) . . ?
C00L C00V H00V 120.5 . . ?
C00M C00V H00V 120.5 . . ?
N009 C00W C00Q 117.83(19) . . ?
N009 C00W C00T 123.0(2) . . ?
C00T C00W C00Q 119.1(2) . . ?
C00J C00X H00X 119.5 . . ?
C010 C00X C00J 121.1(2) . . ?
C010 C00X H00X 119.5 . . ?
O004 C00Y H00A 110.4 . . ?
O004 C00Y H00B 110.4 . . ?
O004 C00Y C012 106.52(18) . . ?
H00A C00Y H00B 108.6 . . ?
C012 C00Y H00A 110.4 . . ?
C012 C00Y H00B 110.4 . . ?
C00P C00Z C00S 119.2(2) . . ?
C00P C00Z H00Z 120.4 . . ?
C00S C00Z H00Z 120.4 . . ?
C00T C010 H010 119.6 . . ?
C00X C010 C00T 120.7(2) . . ?
C00X C010 H010 119.6 . . ?
O005 C011 H01A 110.3 . . ?
O005 C011 H01B 110.3 . . ?
O005 C011 C013 106.93(18) . . ?
H01A C011 H01B 108.6 . . ?
C013 C011 H01A 110.3 . . ?
C013 C011 H01B 110.3 . . ?
C00Y C012 H01C 109.5 . . ?
C00Y C012 H01D 109.5 . . ?
C00Y C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C011 C013 H01F 109.5 . . ?
C011 C013 H01G 109.5 . . ?
C011 C013 H01H 109.5 . . ?
H01F C013 H01G 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01I C014 H01J 109.5 . . ?
H01I C014 H01K 109.5 . . ?
H01J C014 H01K 109.5 . . ?
N016 C014 H01I 109.5 . . ?
N016 C014 H01J 109.5 . . ?
N016 C014 H01K 109.5 . . ?
H01L C015 H01M 109.5 . . ?
H01L C015 H01N 109.5 . . ?
H01M C015 H01N 109.5 . . ?
N1 C015 H01L 109.5 . . ?
N1 C015 H01M 109.5 . . ?
N1 C015 H01N 109.5 . . ?
C014 N016 C1 115.0(5) . . ?
C017 N016 C014 119.3(5) . . ?
C017 N016 C1 125.6(6) . . ?
O00B C017 N016 118.0(5) . . ?
O00B C017 H017 121.0 . . ?
N016 C017 H017 121.0 . . ?
C25 N1 C015 112.4(7) . . ?
C25 N1 C2 122.4(10) . . ?
C2 N1 C015 124.9(7) . . ?
O00B C25 H25 123.1 . . ?
N1 C25 O00B 113.8(8) . . ?
N1 C25 H25 123.1 . . ?
N016 C1 H1A 109.5 . . ?
N016 C1 H1B 109.5 . . ?
N016 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N007 C00E C00D 173.62(15) . . . . ?
Fe01 N007 C00E C00G -6.0(2) . . . . ?
Fe01 N007 C00S C00Z -171.59(16) . . . . ?
Fe01 N008 C00M C00V -168.53(16) . . . . ?
Fe01 N008 C00Q C00J 171.65(15) . . . . ?
Fe01 N008 C00Q C00W -7.6(2) . . . . ?
Fe01 N009 C00H O005 -7.1(3) . . . . ?
Fe01 N009 C00H C00U 172.31(16) . . . . ?
Fe01 N009 C00W C00Q 4.9(2) . . . . ?
Fe01 N009 C00W C00T -174.59(16) . . . . ?
Fe01 N00A C00C O004 -5.8(3) . . . . ?
Fe01 N00A C00C C00O 174.33(15) . . . . ?
Fe01 N00A C00G C00E 2.0(2) . . . . ?
Fe01 N00A C00G C00F -176.50(16) . . . . ?
O004 C00C C00O C00I -177.7(2) . . . . ?
O005 C00H C00U C00K -178.9(2) . . . . ?
N007 C00E C00G N00A 2.6(3) . . . . ?
N007 C00E C00G C00F -178.83(18) . . . . ?
N007 C00S C00Z C00P -0.4(3) . . . . ?
N008 C00M C00V C00L -2.1(3) . . . . ?
N008 C00Q C00W N009 1.6(3) . . . . ?
N008 C00Q C00W C00T -178.89(18) . . . . ?
N009 C00H C00U C00K 1.7(3) . . . . ?
N00A C00C C00O C00I 2.2(3) . . . . ?
C00C O004 C00Y C012 171.7(2) . . . . ?
C00C N00A C00G C00E 178.82(18) . . . . ?
C00C N00A C00G C00F 0.3(3) . . . . ?
C00D C00E C00G N00A -177.03(18) . . . . ?
C00D C00E C00G C00F 1.5(3) . . . . ?
C00D C00P C00Z C00S -0.6(3) . . . . ?
C00E N007 C00S C00Z 0.2(3) . . . . ?
C00E C00D C00P C00Z 1.7(3) . . . . ?
C00E C00D C00R C00N 0.4(3) . . . . ?
C00F C00I C00O C00C -0.7(3) . . . . ?
C00F C00N C00R C00D 0.6(3) . . . . ?
C00G N00A C00C O004 177.92(17) . . . . ?
C00G N00A C00C C00O -1.9(3) . . . . ?
C00G C00F C00I C00O -0.8(3) . . . . ?
C00G C00F C00N C00R -0.5(3) . . . . ?
C00H O005 C011 C013 175.6(2) . . . . ?
C00H N009 C00W C00Q -179.53(19) . . . . ?
C00H N009 C00W C00T 1.0(3) . . . . ?
C00I C00F C00G N00A 1.0(3) . . . . ?
C00I C00F C00G C00E -177.46(18) . . . . ?
C00I C00F C00N C00R 176.2(2) . . . . ?
C00J C00L C00V C00M 1.1(3) . . . . ?
C00J C00Q C00W N009 -177.63(18) . . . . ?
C00J C00Q C00W C00T 1.9(3) . . . . ?
C00J C00X C010 C00T 0.6(3) . . . . ?
C00K C00T C00W N009 1.2(3) . . . . ?
C00K C00T C00W C00Q -178.28(19) . . . . ?
C00K C00T C010 C00X 176.9(2) . . . . ?
C00L C00J C00Q N008 -1.9(3) . . . . ?
C00L C00J C00Q C00W 177.34(19) . . . . ?
C00L C00J C00X C010 -178.5(2) . . . . ?
C00M N008 C00Q C00J 1.0(3) . . . . ?
C00M N008 C00Q C00W -178.21(18) . . . . ?
C00N C00F C00G N00A 177.91(18) . . . . ?
C00N C00F C00G C00E -0.6(3) . . . . ?
C00N C00F C00I C00O -177.6(2) . . . . ?
C00P C00D C00E N007 -1.9(3) . . . . ?
C00P C00D C00E C00G 177.71(19) . . . . ?
C00P C00D C00R C00N -178.7(2) . . . . ?
C00Q N008 C00M C00V 1.0(3) . . . . ?
C00Q C00J C00L C00V 0.7(3) . . . . ?
C00Q C00J C00X C010 0.6(3) . . . . ?
C00R C00D C00E N007 178.94(19) . . . . ?
C00R C00D C00E C00G -1.4(3) . . . . ?
C00R C00D C00P C00Z -179.2(2) . . . . ?
C00S N007 C00E C00D 1.0(3) . . . . ?
C00S N007 C00E C00G -178.67(18) . . . . ?
C00T C00K C00U C00H 0.7(3) . . . . ?
C00U C00K C00T C00W -2.0(3) . . . . ?
C00U C00K C00T C010 -179.5(2) . . . . ?
C00W N009 C00H O005 178.07(17) . . . . ?
C00W N009 C00H C00U -2.5(3) . . . . ?
C00W C00T C010 C00X -0.5(3) . . . . ?
C00X C00J C00L C00V 179.8(2) . . . . ?
C00X C00J C00Q N008 178.98(19) . . . . ?
C00X C00J C00Q C00W -1.8(3) . . . . ?
C00Y O004 C00C N00A -174.67(19) . . . . ?
C00Y O004 C00C C00O 5.2(3) . . . . ?
C010 C00T C00W N009 178.76(19) . . . . ?
C010 C00T C00W C00Q -0.7(3) . . . . ?
C011 O005 C00H N009 -173.37(18) . . . . ?
C011 O005 C00H C00U 7.2(3) . . . . ?
C014 N016 C017 O00B 1.6(6) . . . . ?
C015 N1 C25 O00B 5.6(8) . . . . ?
C1 N016 C017 O00B -175.5(6) . . . . ?
C2 N1 C25 O00B 179.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_cu_1122_19_0ma
_database_code_depnum_ccdc_archive 'CCDC 2343103'
loop_
_audit_author_name
_audit_author_address
Fe
;ningbo university
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Cl2 Fe N4 O4'
_chemical_formula_sum            'C38 H28 Cl2 Fe N4 O4'
_chemical_formula_weight         731.39
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.4848(8)
_cell_length_b                   14.4991(7)
_cell_length_c                   16.3713(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.22
_cell_angle_gamma                90
_cell_volume                     3238.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      73.83
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    5.660
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.0975.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21263
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.754
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5190
_reflns_number_total             6583
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.015
_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)+(0.1171P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B)
2.b Idealised Me refined as rotating group:
 C01C(H01C,H01D,H01E), C01D(H01F,H01G,H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.66955(4) 0.06803(3) 0.88096(3) 0.05130(16) Uani 1 1 d . . . . .
Cl02 Cl 0.60592(7) -0.08675(5) 0.84042(6) 0.0608(2) Uani 1 1 d . . . . .
Cl03 Cl 0.76847(7) 0.07529(6) 1.04752(5) 0.0670(2) Uani 1 1 d . . . . .
O004 O 0.65134(17) 0.09849(15) 0.66692(15) 0.0566(5) Uani 1 1 d . . . . .
O005 O 0.61556(18) 0.29005(15) 0.86180(18) 0.0635(5) Uani 1 1 d . . . . .
O006 O 0.7210(2) 0.15876(18) 0.37033(18) 0.0731(6) Uani 1 1 d . . . . .
N007 N 0.55413(19) 0.11561(16) 0.73340(17) 0.0522(5) Uani 1 1 d . . . . .
N008 N 0.73357(19) 0.20194(17) 0.86146(16) 0.0522(5) Uani 1 1 d . . . . .
N009 N 0.5389(2) 0.10639(16) 0.89164(18) 0.0545(6) Uani 1 1 d . . . . .
N00A N 0.8031(2) 0.02920(17) 0.87531(17) 0.0544(5) Uani 1 1 d . . . . .
O00B O 0.4326(2) 0.6154(2) 0.8628(3) 0.0917(9) Uani 1 1 d . . . . .
C00C C 0.4684(2) 0.14231(19) 0.7304(2) 0.0529(6) Uani 1 1 d . . . . .
C00D C 0.5644(2) 0.12946(19) 0.6592(2) 0.0534(6) Uani 1 1 d . . . . .
C00E C 0.8159(2) 0.1907(2) 0.85341(19) 0.0518(6) Uani 1 1 d . . . . .
C00F C 0.6969(2) 0.2862(2) 0.8516(2) 0.0551(6) Uani 1 1 d . . . . .
C00G C 0.4582(2) 0.13255(19) 0.8127(2) 0.0551(6) Uani 1 1 d . . . . .
C00H C 0.8557(2) 0.0990(2) 0.8644(2) 0.0543(6) Uani 1 1 d . . . . .
C00I C 0.8652(2) 0.2642(2) 0.8375(2) 0.0565(7) Uani 1 1 d . . . . .
C00J C 0.6676(2) 0.1126(2) 0.5911(2) 0.0561(7) Uani 1 1 d . . . . .
C00K C 0.3902(2) 0.1812(2) 0.6509(2) 0.0566(7) Uani 1 1 d . . . . .
C00L C 0.3680(3) 0.1531(2) 0.8094(2) 0.0589(7) Uani 1 1 d . . . . .
C00M C 0.6998(3) 0.1395(2) 0.4405(2) 0.0596(7) Uani 1 1 d . . . . .
C00N C 0.5731(3) 0.3748(2) 0.8636(2) 0.0585(7) Uani 1 1 d . . . . .
C00O C 0.6296(3) 0.0512(2) 0.5178(2) 0.0587(7) Uani 1 1 d . . . . .
H00O H 0.592342 -0.000258 0.519351 0.070 Uiso 1 1 calc R U . . .
C00P C 0.4063(2) 0.1982(2) 0.5748(2) 0.0586(7) Uani 1 1 d . . . . .
H00P H 0.356644 0.226849 0.520840 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.9456(3) 0.0846(2) 0.8642(2) 0.0604(7) Uani 1 1 d . . . . .
C00R C 0.4929(3) 0.1736(2) 0.5781(2) 0.0567(7) Uani 1 1 d . . . . .
H00R H 0.504931 0.185762 0.527370 0.068 Uiso 1 1 calc R U . . .
C00S C 0.5302(3) 0.0990(2) 0.9683(2) 0.0627(8) Uani 1 1 d . . . . .
H00S H 0.586498 0.082414 1.024381 0.075 Uiso 1 1 calc R U . . .
C00T C 0.7382(3) 0.2016(2) 0.5150(2) 0.0625(7) Uani 1 1 d . . . . .
H00T H 0.775324 0.253276 0.513702 0.075 Uiso 1 1 calc R U . . .
C00U C 0.2886(3) 0.1879(2) 0.7256(3) 0.0651(8) Uani 1 1 d . . . . .
H00U H 0.227206 0.200534 0.723176 0.078 Uiso 1 1 calc R U . . .
C00V C 0.4807(3) 0.3935(2) 0.7933(2) 0.0602(7) Uani 1 1 d . . . . .
H00V H 0.448498 0.351320 0.743489 0.072 Uiso 1 1 calc R U . . .
C00W C 0.8224(3) 0.3524(2) 0.8254(2) 0.0588(7) Uani 1 1 d . . . . .
H00W H 0.851919 0.403954 0.812560 0.071 Uiso 1 1 calc R U . . .
C00X C 0.3003(3) 0.2027(2) 0.6507(2) 0.0629(7) Uani 1 1 d . . . . .
H00X H 0.247732 0.228051 0.596485 0.075 Uiso 1 1 calc R U . . .
C00Y C 0.4831(3) 0.5371(2) 0.8681(3) 0.0682(8) Uani 1 1 d . . . . .
C00Z C 0.7222(3) 0.1879(2) 0.5903(2) 0.0607(7) Uani 1 1 d . . . . .
H00Z H 0.748327 0.229725 0.640955 0.073 Uiso 1 1 calc R U . . .
C010 C 0.8413(3) -0.0547(2) 0.8905(2) 0.0604(7) Uani 1 1 d . . . . .
H010 H 0.805785 -0.103796 0.899127 0.072 Uiso 1 1 calc R U . . .
C011 C 0.6455(3) 0.0641(2) 0.4418(2) 0.0591(7) Uani 1 1 d . . . . .
H011 H 0.619374 0.021893 0.391469 0.071 Uiso 1 1 calc R U . . .
C012 C 0.4351(3) 0.4748(2) 0.7960(3) 0.0651(8) Uani 1 1 d . . . . .
H012 H 0.370696 0.488006 0.748468 0.078 Uiso 1 1 calc R U . . .
C013 C 0.4420(3) 0.1144(2) 0.9702(3) 0.0653(8) Uani 1 1 d . . . . .
H013 H 0.438573 0.106167 1.026177 0.078 Uiso 1 1 calc R U . . .
C014 C 0.7390(3) 0.3636(2) 0.8320(2) 0.0580(7) Uani 1 1 d . . . . .
H014 H 0.709414 0.422649 0.823578 0.070 Uiso 1 1 calc R U . . .
C015 C 0.9936(3) 0.1612(3) 0.8485(2) 0.0658(8) Uani 1 1 d . . . . .
H015 H 1.053885 0.151830 0.847691 0.079 Uiso 1 1 calc R U . . .
C016 C 0.9550(3) 0.2471(3) 0.8348(2) 0.0636(8) Uani 1 1 d . . . . .
H016 H 0.987761 0.296733 0.823158 0.076 Uiso 1 1 calc R U . . .
C017 C 0.9831(3) -0.0058(3) 0.8805(2) 0.0653(8) Uani 1 1 d . . . . .
H017 H 1.043836 -0.018827 0.881792 0.078 Uiso 1 1 calc R U . . .
C018 C 0.9315(3) -0.0743(2) 0.8944(2) 0.0647(8) Uani 1 1 d . . . . .
H018 H 0.956695 -0.135374 0.906752 0.078 Uiso 1 1 calc R U . . .
C019 C 0.3610(3) 0.1413(2) 0.8913(3) 0.0655(8) Uani 1 1 d . . . . .
H019 H 0.300637 0.151831 0.891703 0.079 Uiso 1 1 calc R U . . .
C01A C 0.5762(3) 0.5173(3) 0.9386(3) 0.0682(8) Uani 1 1 d . . . . .
H01A H 0.609016 0.559627 0.988177 0.082 Uiso 1 1 calc R U . . .
C01B C 0.6213(3) 0.4354(2) 0.9363(3) 0.0667(8) Uani 1 1 d . . . . .
H01B H 0.684977 0.420995 0.984550 0.080 Uiso 1 1 calc R U . . .
C01C C 0.6875(4) 0.0941(3) 0.2952(3) 0.0792(10) Uani 1 1 d . . . . .
H01C H 0.709169 0.114057 0.250595 0.119 Uiso 1 1 calc R U . . .
H01D H 0.615804 0.090934 0.264347 0.119 Uiso 1 1 calc R U . . .
H01E H 0.714814 0.032992 0.319294 0.119 Uiso 1 1 calc R U . . .
C01D C 0.4835(4) 0.6863(3) 0.9288(4) 0.1010(16) Uani 1 1 d . . . . .
H01F H 0.438680 0.737820 0.919400 0.151 Uiso 1 1 calc R U . . .
H01G H 0.538827 0.708054 0.920669 0.151 Uiso 1 1 calc R U . . .
H01H H 0.507753 0.661823 0.991671 0.151 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
Fe01 Cl02 2.4144(8) . ?
Fe01 Cl03 2.4171(9) . ?
Fe01 N007 2.329(3) . ?
Fe01 N008 2.270(3) . ?
Fe01 N009 2.184(3) . ?
Fe01 N00A 2.186(3) . ?
O004 C00D 1.367(4) . ?
O004 C00J 1.393(4) . ?
O005 C00F 1.348(4) . ?
O005 C00N 1.400(4) . ?
O006 C00M 1.364(4) . ?
O006 C01C 1.435(5) . ?
N007 C00C 1.361(4) . ?
N007 C00D 1.313(4) . ?
N008 C00E 1.352(4) . ?
N008 C00F 1.325(4) . ?
N009 C00G 1.359(4) . ?
N009 C00S 1.328(4) . ?
N00A C00H 1.363(4) . ?
N00A C010 1.324(4) . ?
O00B C00Y 1.358(4) . ?
O00B C01D 1.429(5) . ?
C00C C00G 1.436(4) . ?
C00C C00K 1.409(5) . ?
C00D C00R 1.417(4) . ?
C00E C00H 1.441(4) . ?
C00E C00I 1.405(4) . ?
C00F C014 1.408(4) . ?
C00G C00L 1.404(5) . ?
C00H C00Q 1.410(5) . ?
C00I C00W 1.411(5) . ?
C00I C016 1.433(5) . ?
C00J C00O 1.383(5) . ?
C00J C00Z 1.385(5) . ?
C00K C00P 1.402(5) . ?
C00K C00X 1.426(5) . ?
C00L C00U 1.433(5) . ?
C00L C019 1.407(5) . ?
C00M C00T 1.403(5) . ?
C00M C011 1.386(5) . ?
C00N C00V 1.374(5) . ?
C00N C01B 1.381(5) . ?
C00O H00O 0.9500 . ?
C00O C011 1.390(5) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.364(5) . ?
C00Q C015 1.426(5) . ?
C00Q C017 1.407(5) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C013 1.399(5) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.382(5) . ?
C00U H00U 0.9500 . ?
C00U C00X 1.339(5) . ?
C00V H00V 0.9500 . ?
C00V C012 1.386(5) . ?
C00W H00W 0.9500 . ?
C00W C014 1.355(5) . ?
C00X H00X 0.9500 . ?
C00Y C012 1.389(5) . ?
C00Y C01A 1.385(5) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C018 1.396(5) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C019 1.365(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.353(5) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C018 1.360(6) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01B 1.388(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9800 . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01D H01H 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
Cl02 Fe01 Cl03 108.00(3) . . ?
N007 Fe01 Cl02 88.68(6) . . ?
N007 Fe01 Cl03 157.43(7) . . ?
N008 Fe01 Cl02 154.81(6) . . ?
N008 Fe01 Cl03 92.04(7) . . ?
N008 Fe01 N007 76.86(9) . . ?
N009 Fe01 Cl02 89.17(7) . . ?
N009 Fe01 Cl03 90.88(7) . . ?
N009 Fe01 N007 73.85(9) . . ?
N009 Fe01 N008 106.03(9) . . ?
N009 Fe01 N00A 178.08(10) . . ?
N00A Fe01 Cl02 91.16(7) . . ?
N00A Fe01 Cl03 87.22(7) . . ?
N00A Fe01 N007 108.04(9) . . ?
N00A Fe01 N008 74.32(9) . . ?
C00D O004 C00J 117.0(2) . . ?
C00F O005 C00N 120.9(2) . . ?
C00M O006 C01C 117.0(3) . . ?
C00C N007 Fe01 112.28(18) . . ?
C00D N007 Fe01 129.5(2) . . ?
C00D N007 C00C 117.7(3) . . ?
C00E N008 Fe01 113.89(19) . . ?
C00F N008 Fe01 128.0(2) . . ?
C00F N008 C00E 118.0(3) . . ?
C00G N009 Fe01 117.67(19) . . ?
C00S N009 Fe01 124.5(2) . . ?
C00S N009 C00G 117.6(3) . . ?
C00H N00A Fe01 116.8(2) . . ?
C010 N00A Fe01 125.2(2) . . ?
C010 N00A C00H 117.7(3) . . ?
C00Y O00B C01D 117.3(3) . . ?
N007 C00C C00G 118.4(3) . . ?
N007 C00C C00K 123.0(3) . . ?
C00K C00C C00G 118.6(3) . . ?
O004 C00D C00R 122.3(3) . . ?
N007 C00D O004 114.1(3) . . ?
N007 C00D C00R 123.6(3) . . ?
N008 C00E C00H 117.8(3) . . ?
N008 C00E C00I 123.1(3) . . ?
C00I C00E C00H 119.0(3) . . ?
O005 C00F C014 123.8(3) . . ?
N008 C00F O005 113.3(3) . . ?
N008 C00F C014 123.0(3) . . ?
N009 C00G C00C 117.4(3) . . ?
N009 C00G C00L 123.1(3) . . ?
C00L C00G C00C 119.5(3) . . ?
N00A C00H C00E 117.0(3) . . ?
N00A C00H C00Q 122.9(3) . . ?
C00Q C00H C00E 120.1(3) . . ?
C00E C00I C00W 117.0(3) . . ?
C00E C00I C016 119.7(3) . . ?
C00W C00I C016 123.4(3) . . ?
C00O C00J O004 119.8(3) . . ?
C00O C00J C00Z 120.7(3) . . ?
C00Z C00J O004 119.5(3) . . ?
C00C C00K C00X 120.1(3) . . ?
C00P C00K C00C 117.1(3) . . ?
C00P C00K C00X 122.9(3) . . ?
C00G C00L C00U 120.0(3) . . ?
C00G C00L C019 117.5(3) . . ?
C019 C00L C00U 122.5(3) . . ?
O006 C00M C00T 115.4(3) . . ?
O006 C00M C011 124.4(3) . . ?
C011 C00M C00T 120.2(3) . . ?
C00V C00N O005 118.0(3) . . ?
C00V C00N C01B 121.4(3) . . ?
C01B C00N O005 120.6(3) . . ?
C00J C00O H00O 119.8 . . ?
C00J C00O C011 120.5(3) . . ?
C011 C00O H00O 119.8 . . ?
C00K C00P H00P 119.9 . . ?
C00R C00P C00K 120.2(3) . . ?
C00R C00P H00P 119.9 . . ?
C00H C00Q C015 119.0(3) . . ?
C017 C00Q C00H 117.2(3) . . ?
C017 C00Q C015 123.9(3) . . ?
C00D C00R H00R 120.9 . . ?
C00P C00R C00D 118.2(3) . . ?
C00P C00R H00R 120.9 . . ?
N009 C00S H00S 118.5 . . ?
N009 C00S C013 123.0(3) . . ?
C013 C00S H00S 118.5 . . ?
C00M C00T H00T 119.9 . . ?
C00Z C00T C00M 120.1(3) . . ?
C00Z C00T H00T 119.9 . . ?
C00L C00U H00U 119.8 . . ?
C00X C00U C00L 120.4(3) . . ?
C00X C00U H00U 119.8 . . ?
C00N C00V H00V 120.5 . . ?
C00N C00V C012 119.1(3) . . ?
C012 C00V H00V 120.5 . . ?
C00I C00W H00W 120.0 . . ?
C014 C00W C00I 119.9(3) . . ?
C014 C00W H00W 120.0 . . ?
C00K C00X H00X 119.4 . . ?
C00U C00X C00K 121.2(3) . . ?
C00U C00X H00X 119.4 . . ?
O00B C00Y C012 115.3(3) . . ?
O00B C00Y C01A 124.6(3) . . ?
C01A C00Y C012 120.1(3) . . ?
C00J C00Z H00Z 120.3 . . ?
C00T C00Z C00J 119.4(3) . . ?
C00T C00Z H00Z 120.3 . . ?
N00A C010 H010 118.5 . . ?
N00A C010 C018 123.0(3) . . ?
C018 C010 H010 118.5 . . ?
C00M C011 C00O 119.1(3) . . ?
C00M C011 H011 120.4 . . ?
C00O C011 H011 120.4 . . ?
C00V C012 C00Y 120.3(3) . . ?
C00V C012 H012 119.9 . . ?
C00Y C012 H012 119.9 . . ?
C00S C013 H013 120.2 . . ?
C019 C013 C00S 119.7(3) . . ?
C019 C013 H013 120.2 . . ?
C00F C014 H014 120.5 . . ?
C00W C014 C00F 119.0(3) . . ?
C00W C014 H014 120.5 . . ?
C00Q C015 H015 119.3 . . ?
C016 C015 C00Q 121.3(3) . . ?
C016 C015 H015 119.3 . . ?
C00I C016 H016 119.6 . . ?
C015 C016 C00I 120.8(3) . . ?
C015 C016 H016 119.6 . . ?
C00Q C017 H017 120.3 . . ?
C018 C017 C00Q 119.4(3) . . ?
C018 C017 H017 120.3 . . ?
C010 C018 H018 120.1 . . ?
C017 C018 C010 119.8(3) . . ?
C017 C018 H018 120.1 . . ?
C00L C019 H019 120.5 . . ?
C013 C019 C00L 119.1(3) . . ?
C013 C019 H019 120.5 . . ?
C00Y C01A H01A 120.2 . . ?
C00Y C01A C01B 119.5(3) . . ?
C01B C01A H01A 120.2 . . ?
C00N C01B C01A 119.6(4) . . ?
C00N C01B H01B 120.2 . . ?
C01A C01B H01B 120.2 . . ?
O006 C01C H01C 109.5 . . ?
O006 C01C H01D 109.5 . . ?
O006 C01C H01E 109.5 . . ?
H01C C01C H01D 109.5 . . ?
H01C C01C H01E 109.5 . . ?
H01D C01C H01E 109.5 . . ?
O00B C01D H01F 109.5 . . ?
O00B C01D H01G 109.5 . . ?
O00B C01D H01H 109.5 . . ?
H01F C01D H01G 109.5 . . ?
H01F C01D H01H 109.5 . . ?
H01G C01D H01H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N007 C00C C00G -3.8(3) . . . . ?
Fe01 N007 C00C C00K 174.5(2) . . . . ?
Fe01 N007 C00D O004 10.6(4) . . . . ?
Fe01 N007 C00D C00R -168.7(2) . . . . ?
Fe01 N008 C00E C00H -4.2(3) . . . . ?
Fe01 N008 C00E C00I 177.6(2) . . . . ?
Fe01 N008 C00F O005 5.3(4) . . . . ?
Fe01 N008 C00F C014 -174.4(2) . . . . ?
Fe01 N009 C00G C00C -6.5(3) . . . . ?
Fe01 N009 C00G C00L 175.8(2) . . . . ?
Fe01 N009 C00S C013 -172.6(2) . . . . ?
Fe01 N00A C00H C00E -2.8(3) . . . . ?
Fe01 N00A C00H C00Q 176.8(2) . . . . ?
Fe01 N00A C010 C018 -174.0(2) . . . . ?
O004 C00D C00R C00P 176.8(3) . . . . ?
O004 C00J C00O C011 -179.8(3) . . . . ?
O004 C00J C00Z C00T 180.0(3) . . . . ?
O005 C00F C014 C00W 178.4(3) . . . . ?
O005 C00N C00V C012 176.7(3) . . . . ?
O005 C00N C01B C01A -177.4(3) . . . . ?
O006 C00M C00T C00Z -179.2(3) . . . . ?
O006 C00M C011 C00O 179.3(3) . . . . ?
N007 C00C C00G N009 6.9(4) . . . . ?
N007 C00C C00G C00L -175.3(3) . . . . ?
N007 C00C C00K C00P -4.5(4) . . . . ?
N007 C00C C00K C00X 176.4(3) . . . . ?
N007 C00D C00R C00P -4.0(5) . . . . ?
N008 C00E C00H N00A 4.8(4) . . . . ?
N008 C00E C00H C00Q -174.8(3) . . . . ?
N008 C00E C00I C00W -3.1(4) . . . . ?
N008 C00E C00I C016 176.7(3) . . . . ?
N008 C00F C014 C00W -2.0(5) . . . . ?
N009 C00G C00L C00U 174.6(3) . . . . ?
N009 C00G C00L C019 -3.3(5) . . . . ?
N009 C00S C013 C019 -2.2(5) . . . . ?
N00A C00H C00Q C015 177.4(3) . . . . ?
N00A C00H C00Q C017 -3.1(5) . . . . ?
N00A C010 C018 C017 -1.3(5) . . . . ?
O00B C00Y C012 C00V 178.6(4) . . . . ?
O00B C00Y C01A C01B -179.4(4) . . . . ?
C00C N007 C00D O004 -178.3(2) . . . . ?
C00C N007 C00D C00R 2.5(4) . . . . ?
C00C C00G C00L C00U -3.1(4) . . . . ?
C00C C00G C00L C019 179.1(3) . . . . ?
C00C C00K C00P C00R 2.8(4) . . . . ?
C00C C00K C00X C00U 0.9(5) . . . . ?
C00D O004 C00J C00O -83.2(4) . . . . ?
C00D O004 C00J C00Z 97.0(4) . . . . ?
C00D N007 C00C C00G -176.5(3) . . . . ?
C00D N007 C00C C00K 1.9(4) . . . . ?
C00E N008 C00F O005 -179.4(2) . . . . ?
C00E N008 C00F C014 0.9(4) . . . . ?
C00E C00H C00Q C015 -3.0(4) . . . . ?
C00E C00H C00Q C017 176.5(3) . . . . ?
C00E C00I C00W C014 1.9(4) . . . . ?
C00E C00I C016 C015 -0.9(5) . . . . ?
C00F O005 C00N C00V 115.6(3) . . . . ?
C00F O005 C00N C01B -67.4(4) . . . . ?
C00F N008 C00E C00H 179.8(3) . . . . ?
C00F N008 C00E C00I 1.6(4) . . . . ?
C00G N009 C00S C013 1.7(5) . . . . ?
C00G C00C C00K C00P 173.8(3) . . . . ?
C00G C00C C00K C00X -5.3(4) . . . . ?
C00G C00L C00U C00X -1.3(5) . . . . ?
C00G C00L C019 C013 2.7(5) . . . . ?
C00H N00A C010 C018 -0.9(5) . . . . ?
C00H C00E C00I C00W 178.8(3) . . . . ?
C00H C00E C00I C016 -1.5(4) . . . . ?
C00H C00Q C015 C016 0.6(5) . . . . ?
C00H C00Q C017 C018 0.8(5) . . . . ?
C00I C00E C00H N00A -177.0(3) . . . . ?
C00I C00E C00H C00Q 3.4(4) . . . . ?
C00I C00W C014 C00F 0.4(5) . . . . ?
C00J O004 C00D N007 -178.9(3) . . . . ?
C00J O004 C00D C00R 0.3(4) . . . . ?
C00J C00O C011 C00M -0.1(5) . . . . ?
C00K C00C C00G N009 -171.5(3) . . . . ?
C00K C00C C00G C00L 6.3(4) . . . . ?
C00K C00P C00R C00D 1.1(5) . . . . ?
C00L C00U C00X C00K 2.4(5) . . . . ?
C00M C00T C00Z C00J -0.3(5) . . . . ?
C00N O005 C00F N008 173.1(3) . . . . ?
C00N O005 C00F C014 -7.3(5) . . . . ?
C00N C00V C012 C00Y 1.2(5) . . . . ?
C00O C00J C00Z C00T 0.2(5) . . . . ?
C00P C00K C00X C00U -178.1(3) . . . . ?
C00Q C015 C016 C00I 1.3(5) . . . . ?
C00Q C017 C018 C010 1.3(5) . . . . ?
C00S N009 C00G C00C 178.8(3) . . . . ?
C00S N009 C00G C00L 1.1(4) . . . . ?
C00S C013 C019 C00L -0.1(5) . . . . ?
C00T C00M C011 C00O 0.0(5) . . . . ?
C00U C00L C019 C013 -175.1(3) . . . . ?
C00V C00N C01B C01A -0.5(6) . . . . ?
C00W C00I C016 C015 178.8(3) . . . . ?
C00X C00K C00P C00R -178.1(3) . . . . ?
C00Y C01A C01B C00N 0.4(6) . . . . ?
C00Z C00J C00O C011 -0.1(5) . . . . ?
C010 N00A C00H C00E -176.4(3) . . . . ?
C010 N00A C00H C00Q 3.1(4) . . . . ?
C011 C00M C00T C00Z 0.1(5) . . . . ?
C012 C00Y C01A C01B 0.5(6) . . . . ?
C015 C00Q C017 C018 -179.8(3) . . . . ?
C016 C00I C00W C014 -177.8(3) . . . . ?
C017 C00Q C015 C016 -178.8(3) . . . . ?
C019 C00L C00U C00X 176.4(3) . . . . ?
C01A C00Y C012 C00V -1.3(6) . . . . ?
C01B C00N C00V C012 -0.3(5) . . . . ?
C01C O006 C00M C00T 176.7(4) . . . . ?
C01C O006 C00M C011 -2.6(5) . . . . ?
C01D O00B C00Y C012 -172.4(4) . . . . ?
C01D O00B C00Y C01A 7.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_1122_8_0m
_database_code_depnum_ccdc_archive 'CCDC 2343104'
loop_
_audit_author_name
_audit_author_address
Fe
;ningbo university
China
;
_audit_update_record             
;
2024-03-25 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 Cl2 Fe N3'
_chemical_formula_sum            'C16 H17 Cl2 Fe N3'
_chemical_formula_weight         378.07
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.8158(2)
_cell_length_b                   10.8158(2)
_cell_length_c                   27.7228(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3243.06(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1576 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.0780.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.690
_diffrn_reflns_theta_min         4.388
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                2994
_reflns_number_total             3321
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00D(H00F), C00E(H00G), C00G(H00H), C00I(H00I), C00J(H00J),
 C00M(H00Q)
2.c Idealised Me refined as rotating group:
 C00K(H00K,H00L,H00M), C00L(H00N,H00O,H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.53209(7) 0.29455(6) 0.58470(2) 0.0394(2) Uani 1 1 d . . . . .
Cl02 Cl 0.53590(10) 0.27502(10) 0.66595(4) 0.0440(2) Uani 1 1 d . . . . .
Cl03 Cl 0.68330(14) 0.39987(13) 0.54763(5) 0.0602(4) Uani 1 1 d . . . . .
N004 N 0.5731(4) -0.0120(4) 0.53822(12) 0.0397(8) Uani 1 1 d . . . . .
N005 N 0.4275(3) 0.1407(4) 0.55791(12) 0.0376(7) Uani 1 1 d . . . . .
N006 N 0.3663(4) 0.3838(4) 0.56902(13) 0.0455(8) Uani 1 1 d . . . . .
C007 C 0.4565(4) 0.0216(4) 0.54788(15) 0.0392(9) Uani 1 1 d . . . . .
C008 C 0.2724(4) 0.3010(5) 0.56619(15) 0.0416(9) Uani 1 1 d . . . . .
C009 C 0.1471(5) 0.3385(5) 0.56718(15) 0.0465(10) Uani 1 1 d . . . . .
C00A C 0.6769(4) 0.0741(5) 0.53867(17) 0.0454(10) Uani 1 1 d . . . . .
H00A H 0.646303 0.157851 0.530676 0.055 Uiso 1 1 calc R U . . .
H00B H 0.736584 0.049515 0.513328 0.055 Uiso 1 1 calc R U . . .
C00B C 0.3595(5) -0.0708(4) 0.54611(17) 0.0441(10) Uani 1 1 d . . . . .
H00C H 0.380229 -0.155054 0.540671 0.053 Uiso 1 1 calc R U . . .
C00C C 0.6066(5) -0.1414(4) 0.52796(16) 0.0447(10) Uani 1 1 d . . . . .
H00D H 0.687932 -0.142571 0.511552 0.054 Uiso 1 1 calc R U . . .
H00E H 0.545040 -0.176351 0.505330 0.054 Uiso 1 1 calc R U . . .
C00D C 0.2204(6) 0.5484(5) 0.57059(18) 0.0548(12) Uani 1 1 d . . . . .
H00F H 0.205303 0.634893 0.571177 0.066 Uiso 1 1 calc R U . . .
C00E C 0.2402(4) -0.0382(5) 0.55212(17) 0.0449(10) Uani 1 1 d . . . . .
H00G H 0.177815 -0.100057 0.551888 0.054 Uiso 1 1 calc R U . . .
C00F C 0.2069(4) 0.0866(5) 0.55874(15) 0.0432(10) Uani 1 1 d . . . . .
C00G C 0.0526(5) 0.2481(5) 0.56546(17) 0.0510(12) Uani 1 1 d . . . . .
H00H H -0.031656 0.272628 0.566851 0.061 Uiso 1 1 calc R U . . .
C00H C 0.3038(4) 0.1725(4) 0.56106(14) 0.0405(9) Uani 1 1 d . . . . .
C00I C 0.0818(5) 0.1268(5) 0.56184(16) 0.0495(11) Uani 1 1 d . . . . .
H00I H 0.017361 0.067086 0.561363 0.059 Uiso 1 1 calc R U . . .
C00J C 0.1246(6) 0.4672(5) 0.57000(16) 0.0539(12) Uani 1 1 d . . . . .
H00J H 0.042076 0.496972 0.571501 0.065 Uiso 1 1 calc R U . . .
C00K C 0.7438(5) 0.0789(5) 0.5871(2) 0.0540(12) Uani 1 1 d . . . . .
H00K H 0.806269 0.144480 0.586350 0.081 Uiso 1 1 calc R U . . .
H00L H 0.784115 -0.000758 0.593198 0.081 Uiso 1 1 calc R U . . .
H00M H 0.684015 0.095947 0.612786 0.081 Uiso 1 1 calc R U . . .
C00L C 0.6136(5) -0.2240(5) 0.5719(2) 0.0552(12) Uani 1 1 d . . . . .
H00N H 0.637356 -0.307684 0.562082 0.083 Uiso 1 1 calc R U . . .
H00O H 0.532604 -0.226547 0.587774 0.083 Uiso 1 1 calc R U . . .
H00P H 0.675255 -0.191185 0.594453 0.083 Uiso 1 1 calc R U . . .
C00M C 0.3407(6) 0.5032(5) 0.57031(17) 0.0523(11) Uani 1 1 d . . . . .
H00Q H 0.407210 0.560574 0.571086 0.063 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
Fe01 Cl02 2.2626(11) . ?
Fe01 Cl03 2.2425(14) . ?
Fe01 N005 2.145(4) . ?
Fe01 N006 2.082(4) . ?
N004 C007 1.340(6) . ?
N004 C00A 1.459(6) . ?
N004 C00C 1.474(6) . ?
N005 C007 1.354(6) . ?
N005 C00H 1.384(6) . ?
N006 C008 1.357(7) . ?
N006 C00M 1.322(6) . ?
C007 C00B 1.450(6) . ?
C008 C009 1.415(7) . ?
C008 C00H 1.438(7) . ?
C009 C00G 1.415(8) . ?
C009 C00J 1.415(8) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C00A C00K 1.525(7) . ?
C00B H00C 0.9500 . ?
C00B C00E 1.349(7) . ?
C00C H00D 0.9900 . ?
C00C H00E 0.9900 . ?
C00C C00L 1.513(7) . ?
C00D H00F 0.9500 . ?
C00D C00J 1.358(9) . ?
C00D C00M 1.390(8) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.409(7) . ?
C00F C00H 1.402(7) . ?
C00F C00I 1.424(7) . ?
C00G H00H 0.9500 . ?
C00G C00I 1.353(8) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00M H00Q 0.9500 . ?

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
Cl03 Fe01 Cl02 119.36(6) . . ?
N005 Fe01 Cl02 106.38(10) . . ?
N005 Fe01 Cl03 128.32(10) . . ?
N006 Fe01 Cl02 105.48(11) . . ?
N006 Fe01 Cl03 107.27(13) . . ?
N006 Fe01 N005 80.41(16) . . ?
C007 N004 C00A 123.4(4) . . ?
C007 N004 C00C 121.9(4) . . ?
C00A N004 C00C 114.7(4) . . ?
C007 N005 Fe01 133.4(3) . . ?
C007 N005 C00H 118.2(4) . . ?
C00H N005 Fe01 107.2(3) . . ?
C008 N006 Fe01 110.6(3) . . ?
C00M N006 Fe01 128.9(4) . . ?
C00M N006 C008 119.3(5) . . ?
N004 C007 N005 121.1(4) . . ?
N004 C007 C00B 119.1(4) . . ?
N005 C007 C00B 119.7(4) . . ?
N006 C008 C009 121.8(5) . . ?
N006 C008 C00H 117.8(4) . . ?
C009 C008 C00H 120.4(5) . . ?
C008 C009 C00G 119.5(5) . . ?
C00J C009 C008 116.6(5) . . ?
C00J C009 C00G 123.9(5) . . ?
N004 C00A H00A 108.9 . . ?
N004 C00A H00B 108.9 . . ?
N004 C00A C00K 113.2(4) . . ?
H00A C00A H00B 107.7 . . ?
C00K C00A H00A 108.9 . . ?
C00K C00A H00B 108.9 . . ?
C007 C00B H00C 119.8 . . ?
C00E C00B C007 120.5(4) . . ?
C00E C00B H00C 119.8 . . ?
N004 C00C H00D 108.6 . . ?
N004 C00C H00E 108.6 . . ?
N004 C00C C00L 114.7(4) . . ?
H00D C00C H00E 107.6 . . ?
C00L C00C H00D 108.6 . . ?
C00L C00C H00E 108.6 . . ?
C00J C00D H00F 120.4 . . ?
C00J C00D C00M 119.1(5) . . ?
C00M C00D H00F 120.4 . . ?
C00B C00E H00G 119.6 . . ?
C00B C00E C00F 120.8(4) . . ?
C00F C00E H00G 119.6 . . ?
C00E C00F C00I 122.9(5) . . ?
C00H C00F C00E 116.7(4) . . ?
C00H C00F C00I 120.4(5) . . ?
C009 C00G H00H 119.9 . . ?
C00I C00G C009 120.3(5) . . ?
C00I C00G H00H 119.9 . . ?
N005 C00H C008 118.4(4) . . ?
N005 C00H C00F 123.7(4) . . ?
C00F C00H C008 117.9(4) . . ?
C00F C00I H00I 119.3 . . ?
C00G C00I C00F 121.5(5) . . ?
C00G C00I H00I 119.3 . . ?
C009 C00J H00J 119.8 . . ?
C00D C00J C009 120.4(5) . . ?
C00D C00J H00J 119.8 . . ?
C00A C00K H00K 109.5 . . ?
C00A C00K H00L 109.5 . . ?
C00A C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00C C00L H00N 109.5 . . ?
C00C C00L H00O 109.5 . . ?
C00C C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
N006 C00M C00D 122.7(5) . . ?
N006 C00M H00Q 118.7 . . ?
C00D C00M H00Q 118.7 . . ?

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
Fe01 N005 C007 N004 -23.2(6) . . . . ?
Fe01 N005 C007 C00B 158.6(3) . . . . ?
Fe01 N005 C00H C008 18.0(4) . . . . ?
Fe01 N005 C00H C00F -163.1(3) . . . . ?
Fe01 N006 C008 C009 165.0(3) . . . . ?
Fe01 N006 C008 C00H -16.3(5) . . . . ?
Fe01 N006 C00M C00D -163.7(4) . . . . ?
N004 C007 C00B C00E -175.1(4) . . . . ?
N005 C007 C00B C00E 3.1(7) . . . . ?
N006 C008 C009 C00G -178.3(4) . . . . ?
N006 C008 C009 C00J 1.6(6) . . . . ?
N006 C008 C00H N005 -1.8(6) . . . . ?
N006 C008 C00H C00F 179.2(4) . . . . ?
C007 N004 C00A C00K 93.3(5) . . . . ?
C007 N004 C00C C00L -76.9(6) . . . . ?
C007 N005 C00H C008 -173.0(4) . . . . ?
C007 N005 C00H C00F 5.9(6) . . . . ?
C007 C00B C00E C00F 2.0(7) . . . . ?
C008 N006 C00M C00D 2.3(7) . . . . ?
C008 C009 C00G C00I -1.4(7) . . . . ?
C008 C009 C00J C00D 1.4(7) . . . . ?
C009 C008 C00H N005 176.9(4) . . . . ?
C009 C008 C00H C00F -2.1(6) . . . . ?
C009 C00G C00I C00F -1.2(7) . . . . ?
C00A N004 C007 N005 1.3(6) . . . . ?
C00A N004 C007 C00B 179.5(4) . . . . ?
C00A N004 C00C C00L 101.0(5) . . . . ?
C00B C00E C00F C00H -3.0(7) . . . . ?
C00B C00E C00F C00I 175.5(4) . . . . ?
C00C N004 C007 N005 179.1(4) . . . . ?
C00C N004 C007 C00B -2.8(6) . . . . ?
C00C N004 C00A C00K -84.5(5) . . . . ?
C00E C00F C00H N005 -0.9(6) . . . . ?
C00E C00F C00H C008 178.0(4) . . . . ?
C00E C00F C00I C00G -176.2(4) . . . . ?
C00G C009 C00J C00D -178.7(5) . . . . ?
C00H N005 C007 N004 171.3(4) . . . . ?
C00H N005 C007 C00B -6.8(6) . . . . ?
C00H C008 C009 C00G 3.1(6) . . . . ?
C00H C008 C009 C00J -177.1(4) . . . . ?
C00H C00F C00I C00G 2.2(7) . . . . ?
C00I C00F C00H N005 -179.4(4) . . . . ?
C00I C00F C00H C008 -0.5(6) . . . . ?
C00J C009 C00G C00I 178.7(4) . . . . ?
C00J C00D C00M N006 0.7(7) . . . . ?
C00M N006 C008 C009 -3.4(7) . . . . ?
C00M N006 C008 C00H 175.3(4) . . . . ?
C00M C00D C00J C009 -2.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
