# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_Fe2
_database_code_depnum_ccdc_archive 'CCDC 2079022'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2019-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H59 Cl2 Fe N3'
_chemical_formula_sum            'C59 H59 Cl2 Fe N3'
_chemical_formula_weight         936.84
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Fe Cl'
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      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                   48.0435(5)
_cell_length_b                   12.54440(10)
_cell_length_c                   16.9753(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6180(10)
_cell_angle_gamma                90
_cell_volume                     10230.02(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12251
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      74.1740
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31816
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.411
_diffrn_reflns_theta_min         3.642
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  57.00   0.50    3.02    --   47.20 -32.00  39.00  162
  2  ω     34.00 116.00   0.50   12.08    --  103.25 -32.00  39.00  164
  3  ω     36.00  73.00   0.50    3.02    --   47.20-125.00 -60.00   74
  4  ω     42.00 105.00   0.50   12.08    --  103.25 -94.00 -90.00  126
  5  ω     34.00 122.00   0.50    3.02    --   47.20  32.00-161.00  176
  6  ω     93.00 151.00   0.50   12.08    --  103.25  32.00-161.00  116
  7  ω     92.00 168.00   0.50   12.08    --  103.25  30.00-120.00  152
  8  ω    -92.00 -67.00   0.50   12.08    --  -99.00  32.00-161.00   50
  9  ω   -111.00 -73.00   0.50   12.08    --  -99.00  45.00   0.00   76
 10  ω    -88.00 -26.00   0.50   12.08    --  -99.00  61.00  30.00  124
 11  ω   -109.00 -25.00   0.50   12.08    --  -99.00  15.00  30.00  168
 12  ω   -116.00 -43.00   0.50    3.02    --  -47.20 -32.00  39.00  146
 13  ω   -112.00 -25.00   0.50   12.08    --  -99.00  30.00  30.00  174
 14  ω   -127.00 -94.00   0.50   12.08    --  -99.00 -32.00  39.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196894000
_diffrn_orient_matrix_UB_12      0.0244893000
_diffrn_orient_matrix_UB_13      -0.0698960000
_diffrn_orient_matrix_UB_21      -0.0246819000
_diffrn_orient_matrix_UB_22      -0.0445511000
_diffrn_orient_matrix_UB_23      0.0468574000
_diffrn_orient_matrix_UB_31      -0.0055356000
_diffrn_orient_matrix_UB_32      0.1118185000
_diffrn_orient_matrix_UB_33      0.0340513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8206
_reflns_number_total             10039
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10039
_refine_ls_number_restraints     881
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²+9.3711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 = C32-C31 = C33-C32 = C31-C30 = C30-C29 = C34-C29 = C24-C23 = C23-C22
 = C22-C21 = C25-C24 = C26-C25
 1.39 with sigma of 0.01
 C28-C27
 1.54 with sigma of 0.01
 C34-C20 = C21-C20 = C29-C28 = C27-C26
 1.51 with sigma of 0.01
 C34A-C29A = C34A-C33A = C32A-C33A = C31A-C32A = C31A-C30A = C30A-C29A
 1.39 with sigma of 0.01
 C34A-C20 = C21A-C20
 1.51 with sigma of 0.01
 C56-C55 = C54-C55 = C57-C56 = C57-C58 = C59-C58
 1.39 with sigma of 0.01
 C51-C52 = C54-C53
 1.51 with sigma of 0.01
 C52-C53
 1.54 with sigma of 0.01
 C47-C48 = C48-C49
 1.39 with sigma of 0.01
 C50-C51 = C49-C50 = C48-C49 = C47-C48 = C46-C47 = C46-C51 = C54-C59
 1.39 with sigma of 0.01
 C58A-C59A = C57A-C58A = C57A-C56A = C55A-C56A = C54A-C55A = C54A-C59A
 1.39 with sigma of 0.01
 C54A-C53A = C52A-C51A
 1.51 with sigma of 0.01
 C52A-C53A
 1.54 with sigma of 0.01
 C45-C59 = C45-C46
 1.51 with sigma of 0.01
 C36-C41 = C41-C36A
 1.51 with sigma of 0.01
 C40-C43 = C43-C40A
 1.51 with sigma of 0.01
 C47-C49
 2.2 with sigma of 0.02
 C55A-C53A
 2.5 with sigma of 0.02
 C56A-C58A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C46 \\sim C45 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C45A
\\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A
\\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C34) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A)
\\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C40A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=1-FVAR(1)
 Sof(H20)=Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=FVAR(1)
 Sof(H41C)=Sof(H41D)=Sof(H43C)=Sof(H43D)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(C45A)=Sof(H45A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=
 Sof(H50A)=Sof(C51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=
 Sof(H53D)=Sof(C54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=
 Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=1-FVAR(2)
 Sof(H41A)=Sof(H41B)=Sof(H43A)=Sof(H43B)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(C45)=Sof(H45)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(C55)=Sof(H55)=
 Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=FVAR(2)
 Fixed X: C35A(0.59535)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C20(H20A), C45(H45), C45A(H45A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C41(H41A,H41B), C41(H41C,H41D), C43(H43A,
 H43B), C43(H43C,H43D), C27(H27A,H27B), C28(H28A,H28B), C52(H52A,H52B),
 C53(H53A,H53B), C27A(H27C,H27D), C28A(H28C,H28D), C52A(H52C,H52D), C53A(H53C,
 H53D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C14(H14), C22(H22), C23(H23), C24(H24),
 C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C39(H39), C47(H47),
  C48(H48), C49(H49), C50(H50), C55(H55), C56(H56), C57(H57), C58(H58),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C37A(H37A), C39A(H39A), C47A(H47A), C48A(H48A),
 C49A(H49A), C50A(H50A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.64745(2) 0.50560(3) 0.35660(2) 0.03799(15) Uani 1 1 d . . . . .
Cl1 Cl 0.68415(2) 0.38940(7) 0.38210(4) 0.0581(2) Uani 1 1 d . . . . .
Cl2 Cl 0.61576(2) 0.51600(6) 0.45370(4) 0.0554(2) Uani 1 1 d . . . . .
N1 N 0.66972(5) 0.65885(18) 0.36683(12) 0.0425(5) Uani 1 1 d . . . . .
N2 N 0.66136(5) 0.54331(18) 0.24441(12) 0.0389(5) Uani 1 1 d . . . . .
N3 N 0.62173(5) 0.41425(19) 0.27262(14) 0.0461(5) Uani 1 1 d . . . . .
C1 C 0.67962(6) 0.6223(2) 0.23501(15) 0.0448(6) Uani 1 1 d . . . . .
C2 C 0.69191(8) 0.6402(3) 0.16258(17) 0.0591(8) Uani 1 1 d . . . . .
H2 H 0.704710 0.695164 0.156549 0.071 Uiso 1 1 calc R . . . .
C3 C 0.68496(7) 0.5760(3) 0.10001(17) 0.0619(9) Uani 1 1 d . . . . .
H3 H 0.693208 0.586492 0.051308 0.074 Uiso 1 1 calc R . . . .
C4 C 0.66564(7) 0.4958(3) 0.10978(18) 0.0529(8) Uani 1 1 d . . . . .
H4 H 0.660620 0.451953 0.067779 0.063 Uiso 1 1 calc R . . . .
C5 C 0.65382(6) 0.4816(2) 0.18328(16) 0.0413(6) Uani 1 1 d . . . . .
C6 C 0.68338(6) 0.6896(2) 0.30572(16) 0.0470(7) Uani 1 1 d . . . . .
C7 C 0.70071(9) 0.7881(3) 0.3004(2) 0.0723(11) Uani 1 1 d . . . . .
H7A H 0.692804 0.835143 0.261603 0.108 Uiso 1 1 calc GR . . . .
H7B H 0.719299 0.769302 0.285629 0.108 Uiso 1 1 calc GR . . . .
H7C H 0.701156 0.823196 0.350695 0.108 Uiso 1 1 calc GR . . . .
C8 C 0.63077(6) 0.4075(2) 0.20153(16) 0.0435(6) Uani 1 1 d . . . . .
C9 C 0.61949(7) 0.3376(3) 0.1379(2) 0.0605(8) Uani 1 1 d . . . . .
H9A H 0.604356 0.296070 0.158029 0.091 Uiso 1 1 calc GR . . . .
H9B H 0.633899 0.290819 0.119903 0.091 Uiso 1 1 calc GR . . . .
H9C H 0.612948 0.380779 0.094898 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.66965(6) 0.7267(2) 0.43528(15) 0.0433(6) Uani 1 1 d . . . . .
C11 C 0.69165(6) 0.7207(3) 0.48952(16) 0.0487(7) Uani 1 1 d . . . . .
C12 C 0.69144(6) 0.7934(3) 0.55195(17) 0.0537(7) Uani 1 1 d . . . . .
H12 H 0.705868 0.791715 0.588876 0.064 Uiso 1 1 calc R . . . .
C13 C 0.67038(6) 0.8681(3) 0.56056(17) 0.0507(7) Uani 1 1 d . . . . .
C14 C 0.64808(7) 0.8656(2) 0.50838(18) 0.0491(7) Uani 1 1 d . . . . .
H14 H 0.633338 0.912512 0.515674 0.059 Uiso 1 1 calc R . . . .
C15 C 0.64712(7) 0.7948(2) 0.44521(17) 0.0474(6) Uani 1 1 d . . . . .
C16 C 0.71466(7) 0.6396(3) 0.47903(19) 0.0577(8) Uani 1 1 d . . . . .
H16A H 0.725476 0.660042 0.433541 0.069 Uiso 1 1 calc R . . . .
H16B H 0.706197 0.571107 0.467436 0.069 Uiso 1 1 calc R . . . .
C17 C 0.73440(8) 0.6259(4) 0.5487(2) 0.0710(10) Uani 1 1 d . . . . .
H17A H 0.747563 0.570534 0.537349 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.723990 0.606888 0.594563 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.744140 0.691526 0.558234 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.62322(8) 0.7947(3) 0.3863(2) 0.0630(9) Uani 1 1 d . . . . .
H18A H 0.627511 0.844710 0.344542 0.076 Uiso 1 1 calc R . . . .
H18B H 0.621980 0.724373 0.362725 0.076 Uiso 1 1 calc R . . . .
C19 C 0.59639(9) 0.8218(4) 0.4177(3) 0.0911(14) Uani 1 1 d . . . . .
H19A H 0.582383 0.813367 0.377369 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.596602 0.894438 0.435423 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.592294 0.775592 0.461114 0.137 Uiso 1 1 calc GR . . . .
C20 C 0.67096(6) 0.9491(3) 0.62834(18) 0.0554(8) Uani 1 1 d D U . . .
H20 H 0.662514 0.915170 0.674256 0.067 Uiso 0.644(5) 1 calc R . P A 1
H20A H 0.656225 0.923140 0.662887 0.067 Uiso 0.356(5) 1 calc R . P A 2
C41 C 0.57103(8) 0.5258(4) 0.2692(3) 0.0806(12) Uani 1 1 d D . . . .
H41A H 0.582781 0.574338 0.299156 0.097 Uiso 0.561(4) 1 calc R . P B 1
H41B H 0.578598 0.521925 0.216564 0.097 Uiso 0.561(4) 1 calc R . P B 1
H41C H 0.581661 0.562818 0.309714 0.097 Uiso 0.439(4) 1 calc R . P B 2
H41D H 0.580621 0.535133 0.219710 0.097 Uiso 0.439(4) 1 calc R . P B 2
C42 C 0.54272(12) 0.5754(6) 0.2627(4) 0.131(2) Uani 1 1 d . . . . .
H42A H 0.530193 0.526653 0.236909 0.196 Uiso 1 1 calc GR . . . .
H42B H 0.543847 0.639968 0.232480 0.196 Uiso 1 1 calc GR . . . .
H42C H 0.535978 0.591394 0.314362 0.196 Uiso 1 1 calc GR . . . .
C43 C 0.62706(9) 0.1955(3) 0.3189(3) 0.0855(14) Uani 1 1 d D . . . .
H43A H 0.642370 0.236328 0.341255 0.103 Uiso 0.561(4) 1 calc R . P B 1
H43B H 0.629667 0.191805 0.262427 0.103 Uiso 0.561(4) 1 calc R . P B 1
H43C H 0.635781 0.192825 0.267711 0.103 Uiso 0.439(4) 1 calc R . P B 2
H43D H 0.638789 0.239740 0.352381 0.103 Uiso 0.439(4) 1 calc R . P B 2
C44 C 0.62784(12) 0.0832(3) 0.3527(3) 0.0979(17) Uani 1 1 d . . . . .
H44A H 0.625039 0.086226 0.408613 0.147 Uiso 1 1 calc GR . . . .
H44B H 0.645599 0.051434 0.342293 0.147 Uiso 1 1 calc GR . . . .
H44C H 0.613385 0.041183 0.328678 0.147 Uiso 1 1 calc GR . . . .
C46 C 0.50370(8) 0.2711(4) 0.4243(3) 0.0820(12) Uani 1 1 d D U . . .
C21 C 0.69979(10) 0.9863(5) 0.6524(3) 0.0481(12) Uani 0.644(5) 1 d D U P A 1
C22 C 0.70857(11) 0.9377(5) 0.7224(3) 0.0587(13) Uani 0.644(5) 1 d D U P A 1
H22 H 0.696474 0.891410 0.747690 0.070 Uiso 0.644(5) 1 calc R . P A 1
C23 C 0.73484(15) 0.9559(7) 0.7558(5) 0.071(2) Uani 0.644(5) 1 d D U P A 1
H23 H 0.740277 0.925296 0.803419 0.086 Uiso 0.644(5) 1 calc R . P A 1
C24 C 0.75229(16) 1.0222(6) 0.7138(4) 0.0711(18) Uani 0.644(5) 1 d D U P A 1
H24 H 0.770142 1.034503 0.733411 0.085 Uiso 0.644(5) 1 calc R . P A 1
C25 C 0.74439(11) 1.0710(5) 0.6438(4) 0.0680(15) Uani 0.644(5) 1 d D U P A 1
H25 H 0.756647 1.115763 0.617674 0.082 Uiso 0.644(5) 1 calc R . P A 1
C26 C 0.71763(14) 1.0519(7) 0.6130(4) 0.059(2) Uani 0.644(5) 1 d D U P A 1
C27 C 0.71215(11) 1.1117(6) 0.5361(3) 0.0597(14) Uani 0.644(5) 1 d D U P A 1
H27A H 0.726212 1.089111 0.499062 0.072 Uiso 0.644(5) 1 calc R . P A 1
H27B H 0.715421 1.186754 0.546509 0.072 Uiso 0.644(5) 1 calc R . P A 1
C28 C 0.68399(10) 1.1030(4) 0.4940(3) 0.0539(12) Uani 0.644(5) 1 d D U P A 1
H28A H 0.683512 1.152290 0.449961 0.065 Uiso 0.644(5) 1 calc R . P A 1
H28B H 0.681809 1.031472 0.473165 0.065 Uiso 0.644(5) 1 calc R . P A 1
C29 C 0.66011(11) 1.1272(4) 0.5479(3) 0.0486(11) Uani 0.644(5) 1 d D U P A 1
C30 C 0.64449(18) 1.2203(6) 0.5339(5) 0.056(2) Uani 0.644(5) 1 d D U P A 1
H30 H 0.648559 1.264048 0.491341 0.067 Uiso 0.644(5) 1 calc R . P A 1
C31 C 0.62286(14) 1.2462(5) 0.5844(3) 0.0695(15) Uani 0.644(5) 1 d D U P A 1
H31 H 0.612452 1.307623 0.575645 0.083 Uiso 0.644(5) 1 calc R . P A 1
C32 C 0.61680(14) 1.1804(5) 0.6478(4) 0.0697(16) Uani 0.644(5) 1 d D U P A 1
H32 H 0.602386 1.197322 0.681752 0.084 Uiso 0.644(5) 1 calc R . P A 1
C33 C 0.63283(17) 1.0877(6) 0.6599(4) 0.0576(18) Uani 0.644(5) 1 d D U P A 1
H33 H 0.629343 1.047357 0.704650 0.069 Uiso 0.644(5) 1 calc R . P A 1
C34 C 0.6538(2) 1.0519(6) 0.6088(6) 0.054(2) Uani 0.644(5) 1 d D U P A 1
C35 C 0.59927(16) 0.3486(13) 0.3070(6) 0.043(2) Uani 0.561(4) 1 d . . P B 1
C36 C 0.5739(3) 0.4166(7) 0.3061(8) 0.056(3) Uani 0.561(4) 1 d D U P B 1
C37 C 0.55129(19) 0.3501(9) 0.3452(5) 0.059(2) Uani 0.561(4) 1 d . . P B 1
H37 H 0.533726 0.380912 0.347856 0.071 Uiso 0.561(4) 1 calc R . P B 1
C38 C 0.55397(17) 0.2508(6) 0.3767(5) 0.0625(19) Uani 0.561(4) 1 d . . P B 1
C39 C 0.5797(2) 0.1994(7) 0.3715(6) 0.071(2) Uani 0.561(4) 1 d . . P B 1
H39 H 0.582419 0.131597 0.392387 0.086 Uiso 0.561(4) 1 calc R . P B 1
C40 C 0.6004(2) 0.2518(11) 0.3352(6) 0.065(3) Uani 0.561(4) 1 d D U P B 1
C45 C 0.52881(14) 0.1938(6) 0.4159(5) 0.079(2) Uani 0.561(4) 1 d D U P B 1
H45 H 0.522469 0.143915 0.375135 0.095 Uiso 0.561(4) 1 calc R . P B 1
C47 C 0.48393(16) 0.2592(9) 0.3705(5) 0.092(3) Uani 0.561(4) 1 d D U P B 1
H47 H 0.486249 0.211934 0.328913 0.111 Uiso 0.561(4) 1 calc R . P B 1
C48 C 0.4602(2) 0.3169(8) 0.3768(6) 0.096(2) Uani 0.561(4) 1 d D U P B 1
H48 H 0.446335 0.313925 0.338044 0.115 Uiso 0.561(4) 1 calc R . P B 1
C49 C 0.4573(4) 0.3798(15) 0.4426(8) 0.078(3) Uani 0.561(4) 1 d D U P B 1
H49 H 0.442057 0.425540 0.444464 0.094 Uiso 0.561(4) 1 calc R . P B 1
C50 C 0.4754(2) 0.3794(8) 0.5055(6) 0.082(2) Uani 0.561(4) 1 d D U P B 1
H50 H 0.470676 0.411369 0.552940 0.099 Uiso 0.561(4) 1 calc R . P B 1
C51 C 0.50154(18) 0.3292(6) 0.4963(4) 0.068(2) Uani 0.561(4) 1 d D U P B 1
C52 C 0.51992(16) 0.3371(7) 0.5680(5) 0.087(2) Uani 0.561(4) 1 d D U P B 1
H52A H 0.510553 0.302435 0.611390 0.105 Uiso 0.561(4) 1 calc R . P B 1
H52B H 0.521891 0.411886 0.581618 0.105 Uiso 0.561(4) 1 calc R . P B 1
C53 C 0.54861(17) 0.2897(7) 0.5613(6) 0.097(2) Uani 0.561(4) 1 d D U P B 1
H53A H 0.559588 0.307598 0.607732 0.117 Uiso 0.561(4) 1 calc R . P B 1
H53B H 0.557843 0.319169 0.515648 0.117 Uiso 0.561(4) 1 calc R . P B 1
C54 C 0.54660(17) 0.1702(6) 0.5533(5) 0.087(2) Uani 0.561(4) 1 d D U P B 1
C55 C 0.5550(2) 0.1058(9) 0.6172(7) 0.130(4) Uani 0.561(4) 1 d D U P B 1
H55 H 0.561436 0.138078 0.663170 0.156 Uiso 0.561(4) 1 calc R . P B 1
C56 C 0.5538(2) -0.0037(9) 0.6134(8) 0.129(4) Uani 0.561(4) 1 d D U P B 1
H56 H 0.558284 -0.044393 0.657515 0.155 Uiso 0.561(4) 1 calc R . P B 1
C57 C 0.54595(19) -0.0525(8) 0.5444(7) 0.114(3) Uani 0.561(4) 1 d D U P B 1
H57 H 0.546260 -0.126262 0.539170 0.136 Uiso 0.561(4) 1 calc R . P B 1
C58 C 0.5379(2) 0.0100(7) 0.4857(8) 0.113(3) Uani 0.561(4) 1 d D U P B 1
H58 H 0.531594 -0.024807 0.440624 0.135 Uiso 0.561(4) 1 calc R . P B 1
C59 C 0.5377(3) 0.1215(7) 0.4822(6) 0.091(3) Uani 0.561(4) 1 d D U P B 1
C21A C 0.69801(15) 0.9324(8) 0.6798(5) 0.0420(19) Uani 0.356(5) 1 d D U P A 2
C22A C 0.69919(18) 0.8655(8) 0.7485(5) 0.050(2) Uani 0.356(5) 1 d . U P A 2
H22A H 0.683477 0.824738 0.758721 0.060 Uiso 0.356(5) 1 calc R . P A 2
C23A C 0.7212(2) 0.8556(9) 0.8006(6) 0.064(3) Uani 0.356(5) 1 d . U P A 2
H23A H 0.720021 0.810302 0.843779 0.077 Uiso 0.356(5) 1 calc R . P A 2
C24A C 0.7443(3) 0.9131(11) 0.7877(7) 0.071(3) Uani 0.356(5) 1 d . U P A 2
H24A H 0.759734 0.907390 0.821121 0.086 Uiso 0.356(5) 1 calc R . P A 2
C25A C 0.7446(3) 0.9744(13) 0.7295(10) 0.063(3) Uani 0.356(5) 1 d . U P A 2
H25A H 0.760556 1.015938 0.724548 0.075 Uiso 0.356(5) 1 calc R . P A 2
C26A C 0.72281(18) 0.9899(7) 0.6666(6) 0.051(2) Uani 0.356(5) 1 d . U P A 2
C27A C 0.7274(3) 1.0621(12) 0.5996(8) 0.054(3) Uani 0.356(5) 1 d . U P A 2
H27C H 0.745762 1.047637 0.579214 0.064 Uiso 0.356(5) 1 calc R . P A 2
H27D H 0.727610 1.134439 0.619802 0.064 Uiso 0.356(5) 1 calc R . P A 2
C28A C 0.7066(3) 1.0589(10) 0.5292(7) 0.063(3) Uani 0.356(5) 1 d . U P A 2
H28C H 0.713680 1.101365 0.486046 0.076 Uiso 0.356(5) 1 calc R . P A 2
H28D H 0.704360 0.986149 0.510876 0.076 Uiso 0.356(5) 1 calc R . P A 2
C29A C 0.6794(2) 1.1016(6) 0.5543(5) 0.053(2) Uani 0.356(5) 1 d D U P A 2
C30A C 0.6684(3) 1.1983(7) 0.5290(7) 0.073(3) Uani 0.356(5) 1 d D U P A 2
H30A H 0.678363 1.238112 0.492739 0.087 Uiso 0.356(5) 1 calc R . P A 2
C31A C 0.6431(3) 1.2383(14) 0.5552(11) 0.073(6) Uani 0.356(5) 1 d D U P A 2
H31A H 0.637089 1.304833 0.537844 0.088 Uiso 0.356(5) 1 calc R . P A 2
C32A C 0.6269(3) 1.1808(10) 0.6065(9) 0.080(3) Uani 0.356(5) 1 d D U P A 2
H32A H 0.610173 1.209690 0.623627 0.096 Uiso 0.356(5) 1 calc R . P A 2
C33A C 0.6350(3) 1.0806(12) 0.6331(10) 0.073(5) Uani 0.356(5) 1 d D U P A 2
H33A H 0.624090 1.035173 0.663181 0.087 Uiso 0.356(5) 1 calc R . P A 2
C34A C 0.6615(3) 1.0586(9) 0.6085(11) 0.058(5) Uani 0.356(5) 1 d D U P A 2
C35A C 0.595350 0.3658(15) 0.2867(8) 0.033(2) Uani 0.439(4) 1 d . . P B 2
C36A C 0.5701(5) 0.4087(8) 0.2890(10) 0.060(4) Uani 0.439(4) 1 d D U P B 2
C37A C 0.5472(2) 0.3751(9) 0.3131(6) 0.049(2) Uani 0.439(4) 1 d . . P B 2
H37A H 0.531428 0.417829 0.316274 0.059 Uiso 0.439(4) 1 calc R . P B 2
C38A C 0.54746(17) 0.2677(8) 0.3349(6) 0.053(2) Uani 0.439(4) 1 d . . P B 2
C39A C 0.5719(2) 0.2115(8) 0.3332(6) 0.053(2) Uani 0.439(4) 1 d . . P B 2
H39A H 0.571289 0.140530 0.349004 0.064 Uiso 0.439(4) 1 calc R . P B 2
C40A C 0.5990(2) 0.2539(13) 0.3084(6) 0.049(3) Uani 0.439(4) 1 d D U P B 2
C45A C 0.5200(2) 0.2129(8) 0.3588(8) 0.077(2) Uani 0.439(4) 1 d . U P B 2
H45A H 0.508009 0.217912 0.311915 0.093 Uiso 0.439(4) 1 calc R . P B 2
C47A C 0.4771(2) 0.3150(8) 0.3878(6) 0.0580(19) Uani 0.439(4) 1 d . U P B 2
H47A H 0.474542 0.306163 0.333777 0.070 Uiso 0.439(4) 1 calc R . P B 2
C48A C 0.4569(6) 0.366(2) 0.4274(13) 0.079(3) Uani 0.439(4) 1 d . U P B 2
H48A H 0.438735 0.371571 0.408244 0.095 Uiso 0.439(4) 1 calc R . P B 2
C49A C 0.4652(3) 0.4077(13) 0.4983(10) 0.093(3) Uani 0.439(4) 1 d . U P B 2
H49A H 0.454607 0.459120 0.523680 0.111 Uiso 0.439(4) 1 calc R . P B 2
C50A C 0.4922(3) 0.3679(14) 0.5340(8) 0.104(3) Uani 0.439(4) 1 d . U P B 2
H50A H 0.497366 0.389429 0.584501 0.125 Uiso 0.439(4) 1 calc R . P B 2
C51A C 0.5102(2) 0.2967(12) 0.4908(8) 0.082(3) Uani 0.439(4) 1 d D U P B 2
C52A C 0.5375(2) 0.2431(10) 0.5162(9) 0.113(3) Uani 0.439(4) 1 d D U P B 2
H52C H 0.541527 0.262263 0.570494 0.136 Uiso 0.439(4) 1 calc R . P B 2
H52D H 0.552423 0.270742 0.484130 0.136 Uiso 0.439(4) 1 calc R . P B 2
C53A C 0.5372(4) 0.1197(9) 0.5093(9) 0.095(4) Uani 0.439(4) 1 d D U P B 2
H53C H 0.555814 0.098925 0.525928 0.114 Uiso 0.439(4) 1 calc R . P B 2
H53D H 0.525095 0.097214 0.551549 0.114 Uiso 0.439(4) 1 calc R . P B 2
C54A C 0.5302(3) 0.0420(10) 0.4414(8) 0.114(3) Uani 0.439(4) 1 d D U P B 2
C55A C 0.5343(3) -0.0678(9) 0.4538(10) 0.116(4) Uani 0.439(4) 1 d D U P B 2
H55A H 0.539952 -0.102589 0.499643 0.140 Uiso 0.439(4) 1 calc R . P B 2
C56A C 0.5278(4) -0.1117(14) 0.3804(10) 0.155(6) Uani 0.439(4) 1 d D U P B 2
H56A H 0.528501 -0.185472 0.385198 0.187 Uiso 0.439(4) 1 calc R . P B 2
C57A C 0.5204(5) -0.0872(13) 0.3010(10) 0.179(6) Uani 0.439(4) 1 d D U P B 2
H57A H 0.517547 -0.130904 0.257358 0.215 Uiso 0.439(4) 1 calc R . P B 2
C58A C 0.5188(4) 0.0245(11) 0.3096(11) 0.148(5) Uani 0.439(4) 1 d D U P B 2
H58A H 0.513525 0.059120 0.263344 0.178 Uiso 0.439(4) 1 calc R . P B 2
C59A C 0.5234(3) 0.0951(12) 0.3730(8) 0.116(4) Uani 0.439(4) 1 d D U P B 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
Fe1 Cl1 2.3247(9) . ?
Fe1 Cl2 2.2596(8) . ?
Fe1 N1 2.206(2) . ?
Fe1 N2 2.080(2) . ?
Fe1 N3 2.199(2) . ?
N1 C6 1.292(4) . ?
N1 C10 1.441(3) . ?
N2 C1 1.334(3) . ?
N2 C5 1.342(3) . ?
N3 C8 1.290(4) . ?
N3 C35 1.482(9) . ?
N3 C35A 1.428(8) . ?
C1 C2 1.388(4) . ?
C1 C6 1.477(4) . ?
C2 C3 1.371(5) . ?
C3 C4 1.381(5) . ?
C4 C5 1.388(4) . ?
C5 C8 1.481(4) . ?
C6 C7 1.493(4) . ?
C8 C9 1.488(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.391(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.514(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.383(4) . ?
C13 C20 1.535(4) . ?
C14 C15 1.393(4) . ?
C15 C18 1.515(4) . ?
C16 C17 1.518(5) . ?
C18 C19 1.441(6) . ?
C20 C21 1.513(5) . ?
C20 C34 1.564(7) . ?
C20 C21A 1.572(8) . ?
C20 C34A 1.484(9) . ?
C41 C42 1.499(7) . ?
C41 C36 1.512(8) . ?
C41 C36A 1.508(9) . ?
C43 C44 1.521(6) . ?
C43 C40 1.490(8) . ?
C43 C40A 1.543(9) . ?
C46 C45 1.556(7) . ?
C46 C47 1.319(7) . ?
C46 C51 1.428(7) . ?
C46 C45A 1.550(12) . ?
C46 C47A 1.518(11) . ?
C46 C51A 1.212(14) . ?
C21 C22 1.396(6) . ?
C21 C26 1.369(10) . ?
C22 C23 1.397(7) . ?
C23 C24 1.384(8) . ?
C24 C25 1.385(7) . ?
C25 C26 1.404(7) . ?
C26 C27 1.526(8) . ?
C27 C28 1.527(7) . ?
C28 C29 1.506(6) . ?
C29 C30 1.407(7) . ?
C29 C34 1.435(7) . ?
C30 C31 1.392(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.408(7) . ?
C33 C34 1.409(8) . ?
C35 C36 1.486(19) . ?
C35 C40 1.307(19) . ?
C36 C37 1.529(16) . ?
C37 C38 1.360(13) . ?
C38 C39 1.398(13) . ?
C38 C45 1.560(9) . ?
C39 C40 1.348(16) . ?
C45 C59 1.505(9) . ?
C47 C48 1.357(6) . ?
C48 C49 1.376(7) . ?
C49 C50 1.372(10) . ?
C50 C51 1.415(8) . ?
C51 C52 1.499(8) . ?
C52 C53 1.507(8) . ?
C53 C54 1.508(8) . ?
C54 C55 1.407(8) . ?
C54 C59 1.415(9) . ?
C55 C56 1.376(9) . ?
C56 C57 1.370(9) . ?
C57 C58 1.322(9) . ?
C58 C59 1.399(9) . ?
C21A C22A 1.436(14) . ?
C21A C26A 1.413(13) . ?
C22A C23A 1.376(13) . ?
C23A C24A 1.347(17) . ?
C24A C25A 1.25(2) . ?
C25A C26A 1.501(18) . ?
C26A C27A 1.473(17) . ?
C27A C28A 1.549(19) . ?
C28A C29A 1.478(16) . ?
C29A C30A 1.391(8) . ?
C29A C34A 1.376(9) . ?
C30A C31A 1.391(10) . ?
C31A C32A 1.379(10) . ?
C32A C33A 1.391(10) . ?
C33A C34A 1.372(10) . ?
C35A C36A 1.33(2) . ?
C35A C40A 1.46(2) . ?
C36A C37A 1.25(3) . ?
C37A C38A 1.397(14) . ?
C38A C39A 1.370(15) . ?
C38A C45A 1.545(12) . ?
C39A C40A 1.473(18) . ?
C45A C59A 1.507(17) . ?
C47A C48A 1.35(3) . ?
C48A C49A 1.37(2) . ?
C49A C50A 1.511(19) . ?
C50A C51A 1.448(19) . ?
C51A C52A 1.529(9) . ?
C52A C53A 1.551(9) . ?
C53A C54A 1.544(9) . ?
C54A C55A 1.407(9) . ?
C54A C59A 1.374(9) . ?
C55A C56A 1.395(10) . ?
C56A C57A 1.424(10) . ?
C57A C58A 1.411(10) . ?
C58A C59A 1.410(10) . ?

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
Cl2 Fe1 Cl1 114.58(3) . . ?
N1 Fe1 Cl1 99.53(7) . . ?
N1 Fe1 Cl2 102.84(7) . . ?
N2 Fe1 Cl1 93.59(7) . . ?
N2 Fe1 Cl2 151.71(7) . . ?
N2 Fe1 N1 73.35(8) . . ?
N2 Fe1 N3 73.07(9) . . ?
N3 Fe1 Cl1 102.35(7) . . ?
N3 Fe1 Cl2 97.16(6) . . ?
N3 Fe1 N1 140.71(9) . . ?
C6 N1 Fe1 116.55(18) . . ?
C6 N1 C10 118.5(2) . . ?
C10 N1 Fe1 124.97(16) . . ?
C1 N2 Fe1 119.78(17) . . ?
C1 N2 C5 120.6(2) . . ?
C5 N2 Fe1 119.36(18) . . ?
C8 N3 Fe1 116.65(18) . . ?
C8 N3 C35 125.8(6) . . ?
C8 N3 C35A 115.9(7) . . ?
C35 N3 Fe1 116.2(5) . . ?
C35A N3 Fe1 127.4(7) . . ?
N2 C1 C2 120.9(3) . . ?
N2 C1 C6 113.7(2) . . ?
C2 C1 C6 125.3(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C5 118.9(3) . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C8 113.4(2) . . ?
C4 C5 C8 125.6(3) . . ?
N1 C6 C1 115.0(2) . . ?
N1 C6 C7 125.7(3) . . ?
C1 C6 C7 119.2(3) . . ?
N3 C8 C5 114.5(2) . . ?
N3 C8 C9 126.4(3) . . ?
C5 C8 C9 119.0(3) . . ?
C11 C10 N1 119.4(3) . . ?
C15 C10 N1 118.0(2) . . ?
C15 C10 C11 122.5(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C16 120.5(3) . . ?
C12 C11 C16 122.6(3) . . ?
C13 C12 C11 122.1(3) . . ?
C12 C13 C20 121.2(3) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C20 120.2(3) . . ?
C13 C14 C15 121.8(3) . . ?
C10 C15 C14 117.7(3) . . ?
C10 C15 C18 120.3(3) . . ?
C14 C15 C18 121.9(3) . . ?
C11 C16 C17 115.8(3) . . ?
C19 C18 C15 115.5(3) . . ?
C13 C20 C34 112.4(5) . . ?
C13 C20 C21A 109.7(4) . . ?
C21 C20 C13 114.6(3) . . ?
C21 C20 C34 106.4(5) . . ?
C34A C20 C13 116.1(8) . . ?
C34A C20 C21A 119.9(8) . . ?
C42 C41 C36 119.1(7) . . ?
C42 C41 C36A 113.1(10) . . ?
C44 C43 C40A 120.1(7) . . ?
C40 C43 C44 112.7(6) . . ?
C47 C46 C45 114.8(6) . . ?
C47 C46 C51 126.3(6) . . ?
C51 C46 C45 117.4(5) . . ?
C47A C46 C45A 107.9(7) . . ?
C51A C46 C45A 131.7(8) . . ?
C51A C46 C47A 119.6(7) . . ?
C22 C21 C20 111.3(5) . . ?
C26 C21 C20 129.0(5) . . ?
C26 C21 C22 119.6(5) . . ?
C21 C22 C23 122.5(6) . . ?
C24 C23 C22 116.0(8) . . ?
C23 C24 C25 123.1(7) . . ?
C24 C25 C26 119.0(6) . . ?
C21 C26 C25 119.7(6) . . ?
C21 C26 C27 127.7(6) . . ?
C25 C26 C27 112.6(6) . . ?
C26 C27 C28 120.6(5) . . ?
C29 C28 C27 112.2(4) . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 C34 123.5(5) . . ?
C34 C29 C28 118.3(5) . . ?
C31 C30 C29 119.3(6) . . ?
C32 C31 C30 120.2(7) . . ?
C31 C32 C33 118.9(6) . . ?
C32 C33 C34 124.6(7) . . ?
C29 C34 C20 125.5(6) . . ?
C33 C34 C20 120.8(6) . . ?
C33 C34 C29 113.0(6) . . ?
N3 C35 C36 106.1(9) . . ?
C40 C35 N3 129.2(8) . . ?
C40 C35 C36 124.7(8) . . ?
C41 C36 C37 127.7(11) . . ?
C35 C36 C41 126.6(11) . . ?
C35 C36 C37 105.6(7) . . ?
C38 C37 C36 127.3(8) . . ?
C37 C38 C39 118.5(7) . . ?
C37 C38 C45 121.1(8) . . ?
C39 C38 C45 120.4(7) . . ?
C40 C39 C38 117.5(9) . . ?
C35 C40 C43 113.9(9) . . ?
C35 C40 C39 126.3(8) . . ?
C39 C40 C43 119.6(10) . . ?
C46 C45 C38 111.0(6) . . ?
C59 C45 C46 121.5(7) . . ?
C59 C45 C38 112.4(7) . . ?
C46 C47 C48 119.1(9) . . ?
C47 C48 C49 117.5(10) . . ?
C50 C49 C48 124.2(12) . . ?
C49 C50 C51 118.2(11) . . ?
C46 C51 C52 133.0(6) . . ?
C50 C51 C46 113.2(7) . . ?
C50 C51 C52 113.3(7) . . ?
C51 C52 C53 116.3(7) . . ?
C52 C53 C54 110.0(7) . . ?
C55 C54 C53 119.0(9) . . ?
C55 C54 C59 119.3(9) . . ?
C59 C54 C53 121.7(7) . . ?
C56 C55 C54 121.7(12) . . ?
C57 C56 C55 119.8(12) . . ?
C58 C57 C56 117.0(11) . . ?
C57 C58 C59 128.8(12) . . ?
C54 C59 C45 117.2(7) . . ?
C58 C59 C45 129.5(10) . . ?
C58 C59 C54 113.2(9) . . ?
C22A C21A C20 123.6(7) . . ?
C26A C21A C20 122.5(9) . . ?
C26A C21A C22A 113.6(8) . . ?
C23A C22A C21A 126.7(9) . . ?
C24A C23A C22A 118.5(11) . . ?
C25A C24A C23A 118.3(13) . . ?
C24A C25A C26A 128.8(15) . . ?
C21A C26A C25A 113.9(11) . . ?
C21A C26A C27A 124.7(10) . . ?
C27A C26A C25A 121.4(11) . . ?
C26A C27A C28A 118.7(11) . . ?
C29A C28A C27A 109.4(10) . . ?
C30A C29A C28A 124.1(10) . . ?
C34A C29A C28A 127.8(9) . . ?
C34A C29A C30A 108.0(9) . . ?
C31A C30A C29A 123.2(13) . . ?
C32A C31A C30A 121.0(15) . . ?
C31A C32A C33A 121.3(15) . . ?
C34A C33A C32A 109.9(13) . . ?
C29A C34A C20 108.7(9) . . ?
C33A C34A C20 113.6(9) . . ?
C33A C34A C29A 135.6(11) . . ?
N3 C35A C40A 110.3(7) . . ?
C36A C35A N3 130.1(14) . . ?
C36A C35A C40A 119.3(10) . . ?
C35A C36A C41 111.1(15) . . ?
C37A C36A C41 115.3(16) . . ?
C37A C36A C35A 132.8(11) . . ?
C36A C37A C38A 113.9(11) . . ?
C37A C38A C45A 119.5(9) . . ?
C39A C38A C37A 119.8(9) . . ?
C39A C38A C45A 120.7(9) . . ?
C38A C39A C40A 125.5(9) . . ?
C35A C40A C43 126.0(11) . . ?
C35A C40A C39A 108.3(7) . . ?
C39A C40A C43 124.7(12) . . ?
C38A C45A C46 114.7(8) . . ?
C59A C45A C46 113.7(9) . . ?
C59A C45A C38A 112.7(9) . . ?
C48A C47A C46 125.1(11) . . ?
C47A C48A C49A 115(2) . . ?
C48A C49A C50A 117.8(17) . . ?
C51A C50A C49A 121.1(13) . . ?
C46 C51A C50A 118.9(10) . . ?
C46 C51A C52A 111.0(12) . . ?
C50A C51A C52A 130.0(13) . . ?
C51A C52A C53A 114.3(12) . . ?
C54A C53A C52A 133.4(13) . . ?
C55A C54A C53A 118.5(11) . . ?
C59A C54A C53A 111.9(12) . . ?
C59A C54A C55A 129.2(13) . . ?
C56A C55A C54A 102.9(14) . . ?
C55A C56A C57A 144.3(16) . . ?
C58A C57A C56A 97.4(12) . . ?
C59A C58A C57A 134.0(15) . . ?
C54A C59A C45A 129.4(13) . . ?
C54A C59A C58A 112.0(14) . . ?
C58A C59A C45A 118.5(12) . . ?

_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# 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_Fe4_sq
_database_code_depnum_ccdc_archive 'CCDC 2079023'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H55 Cl2 Fe N3'
_chemical_formula_sum            'C57 H55 Cl2 Fe N3'
_chemical_formula_weight         908.79
_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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6551(4)
_cell_length_b                   17.1174(3)
_cell_length_c                   16.8958(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.716(2)
_cell_angle_gamma                90
_cell_volume                     6109.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27475
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      30.2550
_cell_measurement_theta_min      1.7090
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.50315
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.539
_diffrn_reflns_theta_min         1.531
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   11.00    --  -20.00  45.00 270.00  360
  2  ω   -110.00  57.00   0.50   11.00    --  -20.00  45.00  90.00  334
  3  ω    -80.00  58.00   0.50   11.00    --  -20.00  45.00 180.00  276
  4  ω   -110.00  27.00   0.50   11.00    --  -20.00  45.00   0.00  274
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11529
_reflns_number_total             18760
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         18760
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+4.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2040
_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. Restrained distances
 C18-C17A
 1.54 with sigma of 0.01
 C41-C40 = C42-C41A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C41 \\sim C40: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H16C)=Sof(H16D)=Sof(H16E)=Sof(H18D)=Sof(H18E)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(H40C)=Sof(H40D)=Sof(H40E)=Sof(H42D)=Sof(H42E)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=1-FVAR(2)
 Sof(H40A)=Sof(H40B)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(2)
5.a Riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D,H16E), C18(H18A,H18B,H18C), C18(H18D,H18E)
5.b Ternary CH refined with riding coordinates:
 C19(H19), C43(H43)
5.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C40(H40A,H40B), C42(H42D,H42E), C51(H51A,
 H51B), C50(H50A,H50B)
5.d Me refined with riding coordinates:
 C41(H41A,H41B,H41C)
5.e Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C24(H24), C23(H23), C22(H22),
 C21(H21), C12(H12), C14(H14), C2(H2), C3(H3), C4(H4), C38(H38), C36(H36),
 C56(H56), C55(H55), C54(H54), C53(H53), C48(H48), C47(H47), C46(H46), C45(H45)
5.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C40(H40C,H40D,H40E), C42(H42A,H42B,H42C),
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.26223(2) 0.28873(2) 0.69102(2) 0.03116(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29913(3) 0.38460(4) 0.62240(4) 0.03958(17) Uani 1 1 d . . . . .
C19 C 0.06748(12) 0.52389(16) 0.40845(16) 0.0337(6) Uani 1 1 d . . . . .
H19 H 0.026962 0.546268 0.413877 0.040 Uiso 1 1 calc R . . . .
N1 N 0.16566(10) 0.33129(13) 0.68687(13) 0.0312(5) Uani 1 1 d . . . . .
C33 C 0.05276(13) 0.47798(16) 0.32890(16) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.24116(10) 0.25683(14) 0.80017(13) 0.0328(5) Uani 1 1 d . . . . .
C32 C -0.01138(14) 0.46082(19) 0.29665(18) 0.0422(7) Uani 1 1 d . . . . .
H32 H -0.041396 0.477270 0.324835 0.051 Uiso 1 1 calc R . . . .
N3 N 0.35383(11) 0.26011(16) 0.77345(14) 0.0404(6) Uani 1 1 d . . . . .
C31 C -0.03138(16) 0.4208(2) 0.2254(2) 0.0548(9) Uani 1 1 d . . . . .
H31 H -0.074203 0.410359 0.206167 0.066 Uiso 1 1 calc R . . . .
C30 C 0.01188(17) 0.3963(2) 0.1824(2) 0.0557(9) Uani 1 1 d . . . . .
H30 H -0.001294 0.369453 0.133743 0.067 Uiso 1 1 calc R . . . .
C29 C 0.07493(17) 0.4118(2) 0.21221(19) 0.0495(8) Uani 1 1 d . . . . .
H29 H 0.104132 0.394995 0.182962 0.059 Uiso 1 1 calc R . . . .
C28 C 0.09686(14) 0.45231(18) 0.28529(17) 0.0390(6) Uani 1 1 d . . . . .
C27 C 0.16773(14) 0.4666(2) 0.3065(2) 0.0469(8) Uani 1 1 d . . . . .
H27A H 0.188375 0.416969 0.302162 0.056 Uiso 1 1 calc R . . . .
H27B H 0.177688 0.500617 0.265134 0.056 Uiso 1 1 calc R . . . .
C26 C 0.19792(14) 0.5014(2) 0.3882(2) 0.0464(8) Uani 1 1 d . . . . .
H26A H 0.243417 0.503470 0.393579 0.056 Uiso 1 1 calc R . . . .
H26B H 0.189455 0.467651 0.430668 0.056 Uiso 1 1 calc R . . . .
C25 C 0.17380(15) 0.58323(19) 0.40000(19) 0.0453(7) Uani 1 1 d . . . . .
C24 C 0.21276(19) 0.6471(2) 0.4022(2) 0.0639(10) Uani 1 1 d . . . . .
H24 H 0.254372 0.640016 0.397411 0.077 Uiso 1 1 calc R . . . .
C23 C 0.1908(2) 0.7216(2) 0.4113(3) 0.0747(12) Uani 1 1 d . . . . .
H23 H 0.217614 0.764229 0.412313 0.090 Uiso 1 1 calc R . . . .
C22 C 0.1287(2) 0.7332(2) 0.4191(3) 0.0682(11) Uani 1 1 d . . . . .
H22 H 0.113826 0.783285 0.425159 0.082 Uiso 1 1 calc R . . . .
C21 C 0.08932(17) 0.6685(2) 0.4175(2) 0.0530(8) Uani 1 1 d . . . . .
H21 H 0.047945 0.675794 0.423171 0.064 Uiso 1 1 calc R . . . .
C20 C 0.11087(14) 0.59305(17) 0.40771(17) 0.0372(6) Uani 1 1 d . . . . .
C13 C 0.08924(12) 0.47186(16) 0.48391(15) 0.0317(6) Uani 1 1 d . . . . .
C12 C 0.07337(12) 0.39332(16) 0.48406(15) 0.0308(6) Uani 1 1 d . . . . .
H12 H 0.047596 0.371862 0.437825 0.037 Uiso 1 1 calc R . . . .
C11 C 0.09500(12) 0.34523(16) 0.55181(15) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.13301(11) 0.37895(16) 0.62055(15) 0.0303(5) Uani 1 1 d . . . . .
C15 C 0.14646(13) 0.45933(17) 0.62477(16) 0.0346(6) Uani 1 1 d . . . . .
C14 C 0.12369(12) 0.50450(17) 0.55580(16) 0.0341(6) Uani 1 1 d . . . . .
H14 H 0.131722 0.557918 0.557817 0.041 Uiso 1 1 calc R . . . .
C16 C 0.18402(15) 0.49434(19) 0.70236(18) 0.0435(7) Uani 1 1 d . . . . .
H16A H 0.163292 0.481430 0.746069 0.052 Uiso 0.834(8) 1 d R . P A 1
H16B H 0.225292 0.469590 0.714619 0.052 Uiso 0.834(8) 1 d R . P A 1
H16C H 0.195262 0.454450 0.742929 0.065 Uiso 0.166(8) 1 d R . P A 2
H16D H 0.221782 0.517550 0.691889 0.065 Uiso 0.166(8) 1 d R . P A 2
H16E H 0.159182 0.533700 0.721329 0.065 Uiso 0.166(8) 1 d R . P A 2
C18 C 0.07950(14) 0.25930(17) 0.54916(18) 0.0392(6) Uani 1 1 d D . . . .
H18A H 0.052805 0.246680 0.497456 0.059 Uiso 0.834(8) 1 d R . P A 1
H18B H 0.117995 0.229670 0.556766 0.059 Uiso 0.834(8) 1 d R . P A 1
H18C H 0.057935 0.246850 0.591456 0.059 Uiso 0.834(8) 1 d R . P A 1
H18D H 0.117795 0.230780 0.546926 0.047 Uiso 0.166(8) 1 d R . P A 2
H18E H 0.068095 0.245430 0.599726 0.047 Uiso 0.166(8) 1 d R . P A 2
C6 C 0.13902(12) 0.30669(16) 0.74350(15) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.07171(13) 0.3207(2) 0.74720(18) 0.0444(7) Uani 1 1 d . . . . .
H7A H 0.052744 0.356384 0.704981 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.070081 0.342601 0.799003 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.049004 0.272125 0.739984 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.18150(12) 0.26310(17) 0.80931(15) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.16411(13) 0.23406(18) 0.87805(16) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.122379 0.237201 0.883524 0.045 Uiso 1 1 calc R . . . .
C3 C 0.21029(14) 0.20030(19) 0.93831(17) 0.0420(7) Uani 1 1 d . . . . .
H3 H 0.199647 0.180310 0.984727 0.050 Uiso 1 1 calc R . . . .
C4 C 0.27238(14) 0.19635(19) 0.92937(17) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.303921 0.175152 0.970100 0.050 Uiso 1 1 calc R . . . .
C5 C 0.28642(12) 0.22456(17) 0.85868(16) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.35088(13) 0.22723(19) 0.84127(18) 0.0418(7) Uani 1 1 d . . . . .
C9 C 0.40563(15) 0.1947(2) 0.9011(2) 0.0572(9) Uani 1 1 d . . . . .
H9A H 0.443172 0.198812 0.879921 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.397756 0.140740 0.910965 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.411310 0.223411 0.950939 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.41317(12) 0.27465(19) 0.75113(18) 0.0407(7) Uani 1 1 d . . . . .
C39 C 0.43630(14) 0.22152(18) 0.7025(2) 0.0457(7) Uani 1 1 d . . . . .
C38 C 0.48940(14) 0.24342(19) 0.6729(2) 0.0468(8) Uani 1 1 d . . . . .
H38 H 0.505031 0.209092 0.639420 0.056 Uiso 1 1 calc R . . . .
C37 C 0.51942(13) 0.31499(18) 0.69226(18) 0.0388(6) Uani 1 1 d . . . . .
C36 C 0.49577(14) 0.3654(2) 0.74230(18) 0.0443(7) Uani 1 1 d . . . . .
H36 H 0.516062 0.412940 0.756366 0.053 Uiso 1 1 calc R . . . .
C35 C 0.44263(14) 0.3473(2) 0.77223(18) 0.0461(7) Uani 1 1 d . . . . .
C40 C 0.40572(18) 0.1427(2) 0.6830(3) 0.0753(13) Uani 1 1 d D U . . .
H40C H 0.393516 0.122173 0.730214 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40D H 0.435258 0.107660 0.666696 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40E H 0.368933 0.147929 0.639712 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40A H 0.360703 0.148964 0.679636 0.090 Uiso 0.594(11) 1 calc R . P B 1
H40B H 0.421747 0.108624 0.728837 0.090 Uiso 0.594(11) 1 calc R . P B 1
C42 C 0.41609(18) 0.4054(3) 0.8242(2) 0.0680(11) Uani 1 1 d D . . . .
H42A H 0.371817 0.413218 0.801609 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42B H 0.438034 0.454273 0.825317 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42C H 0.421677 0.385420 0.878364 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42D H 0.386241 0.438834 0.788242 0.082 Uiso 0.406(11) 1 calc R . P B 2
H42E H 0.392449 0.376398 0.856966 0.082 Uiso 0.406(11) 1 calc R . P B 2
C43 C 0.57345(13) 0.34116(19) 0.65255(18) 0.0409(7) Uani 1 1 d . . . . .
H43 H 0.554773 0.381033 0.612824 0.049 Uiso 1 1 calc R . . . .
C57 C 0.59529(13) 0.27710(19) 0.60363(18) 0.0417(7) Uani 1 1 d . . . . .
C56 C 0.56781(17) 0.2764(2) 0.5205(2) 0.0540(9) Uani 1 1 d . . . . .
H56 H 0.539498 0.316004 0.499566 0.065 Uiso 1 1 calc R . . . .
C55 C 0.5804(2) 0.2210(3) 0.4689(2) 0.0719(12) Uani 1 1 d . . . . .
H55 H 0.561132 0.222708 0.414012 0.086 Uiso 1 1 calc R . . . .
C54 C 0.6225(2) 0.1617(3) 0.4996(3) 0.0791(13) Uani 1 1 d . . . . .
H54 H 0.631260 0.122568 0.465454 0.095 Uiso 1 1 calc R . . . .
C53 C 0.65136(19) 0.1609(3) 0.5814(3) 0.0693(11) Uani 1 1 d . . . . .
H53 H 0.680308 0.121655 0.601350 0.083 Uiso 1 1 calc R . . . .
C52 C 0.63804(15) 0.2176(2) 0.6344(2) 0.0499(8) Uani 1 1 d . . . . .
C51 C 0.67445(17) 0.2096(2) 0.7225(2) 0.0578(9) Uani 1 1 d . . . . .
H51A H 0.672619 0.155077 0.737441 0.069 Uiso 1 1 calc R . . . .
H51B H 0.718478 0.221395 0.723794 0.069 Uiso 1 1 calc R . . . .
C50 C 0.65521(15) 0.2577(2) 0.78834(19) 0.0492(8) Uani 1 1 d . . . . .
H50A H 0.611009 0.247929 0.787860 0.059 Uiso 1 1 calc R . . . .
H50B H 0.680122 0.241730 0.840801 0.059 Uiso 1 1 calc R . . . .
C49 C 0.66467(13) 0.3434(2) 0.77675(18) 0.0424(7) Uani 1 1 d . . . . .
C48 C 0.71228(15) 0.3851(2) 0.8294(2) 0.0530(9) Uani 1 1 d . . . . .
H48 H 0.737494 0.359740 0.873583 0.064 Uiso 1 1 calc R . . . .
C47 C 0.72236(16) 0.4629(2) 0.8169(2) 0.0536(9) Uani 1 1 d . . . . .
H47 H 0.754403 0.489529 0.852344 0.064 Uiso 1 1 calc R . . . .
C46 C 0.68554(16) 0.5013(2) 0.7527(2) 0.0531(9) Uani 1 1 d . . . . .
H46 H 0.692950 0.553791 0.744274 0.064 Uiso 1 1 calc R . . . .
C45 C 0.63728(14) 0.4625(2) 0.7002(2) 0.0451(7) Uani 1 1 d . . . . .
H45 H 0.611881 0.489237 0.657116 0.054 Uiso 1 1 calc R . . . .
C44 C 0.62653(13) 0.38263(18) 0.71165(17) 0.0388(6) Uani 1 1 d . . . . .
Cl1 Cl 0.23266(4) 0.17041(5) 0.62748(5) 0.04750(19) Uani 1 1 d . . . . .
C17 C 0.1935(2) 0.5794(3) 0.7021(3) 0.0624(14) Uani 0.834(8) 1 d . . P A 1
H17A H 0.218234 0.592569 0.663410 0.094 Uiso 0.834(8) 1 calc GR . P A 1
H17B H 0.215214 0.596132 0.755196 0.094 Uiso 0.834(8) 1 calc GR . P A 1
H17C H 0.153101 0.604985 0.687692 0.094 Uiso 0.834(8) 1 calc GR . P A 1
C17A C 0.0270(7) 0.2308(12) 0.4833(9) 0.046(5) Uani 0.166(8) 1 d D U P A 2
H17D H 0.037200 0.240189 0.431683 0.069 Uiso 0.166(8) 1 calc GR . P A 2
H17E H -0.011312 0.257934 0.485872 0.069 Uiso 0.166(8) 1 calc GR . P A 2
H17F H 0.021171 0.175742 0.489964 0.069 Uiso 0.166(8) 1 calc GR . P A 2
C41 C 0.4135(7) 0.1002(8) 0.6071(8) 0.184(7) Uani 0.594(11) 1 d D U P B 1
H41A H 0.391451 0.051149 0.603093 0.276 Uiso 0.594(11) 1 calc R . P B 1
H41B H 0.396233 0.131497 0.560317 0.276 Uiso 0.594(11) 1 calc R . P B 1
H41C H 0.457603 0.090941 0.609781 0.276 Uiso 0.594(11) 1 calc R . P B 1
C41A C 0.4619(7) 0.4559(10) 0.8787(11) 0.172(9) Uani 0.406(11) 1 d D U P B 2
H41D H 0.461899 0.506828 0.855004 0.258 Uiso 0.406(11) 1 calc GR . P B 2
H41E H 0.503411 0.433499 0.886622 0.258 Uiso 0.406(11) 1 calc GR . P B 2
H41F H 0.450025 0.460144 0.930086 0.258 Uiso 0.406(11) 1 calc GR . P B 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
Fe1 Cl2 2.2547(8) . ?
Fe1 N1 2.201(2) . ?
Fe1 N2 2.068(2) . ?
Fe1 N3 2.213(2) . ?
Fe1 Cl1 2.3157(9) . ?
C19 C33 1.529(4) . ?
C19 C20 1.513(4) . ?
C19 C13 1.541(4) . ?
N1 C10 1.440(3) . ?
N1 C6 1.292(3) . ?
C33 C32 1.407(4) . ?
C33 C28 1.399(4) . ?
N2 C1 1.339(3) . ?
N2 C5 1.348(3) . ?
C32 C31 1.370(4) . ?
N3 C8 1.291(4) . ?
N3 C34 1.438(3) . ?
C31 C30 1.372(5) . ?
C30 C29 1.373(5) . ?
C29 C28 1.404(4) . ?
C28 C27 1.517(4) . ?
C27 C26 1.514(5) . ?
C26 C25 1.523(5) . ?
C25 C24 1.377(5) . ?
C25 C20 1.407(4) . ?
C24 C23 1.381(6) . ?
C23 C22 1.393(6) . ?
C22 C21 1.395(5) . ?
C21 C20 1.396(4) . ?
C13 C12 1.388(4) . ?
C13 C14 1.395(4) . ?
C12 C11 1.404(4) . ?
C11 C10 1.392(4) . ?
C11 C18 1.507(4) . ?
C10 C15 1.405(4) . ?
C15 C14 1.395(4) . ?
C15 C16 1.507(4) . ?
C16 C17 1.470(5) . ?
C18 C17A 1.487(9) . ?
C6 C7 1.492(4) . ?
C6 C1 1.480(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.383(4) . ?
C5 C8 1.489(4) . ?
C8 C9 1.487(4) . ?
C34 C39 1.390(5) . ?
C34 C35 1.408(5) . ?
C39 C38 1.402(4) . ?
C39 C40 1.508(5) . ?
C38 C37 1.392(4) . ?
C37 C36 1.383(4) . ?
C37 C43 1.538(4) . ?
C36 C35 1.390(4) . ?
C35 C42 1.520(5) . ?
C40 C41 1.516(8) . ?
C42 C41A 1.475(9) . ?
C43 C57 1.510(4) . ?
C43 C44 1.522(4) . ?
C57 C56 1.400(4) . ?
C57 C52 1.398(5) . ?
C56 C55 1.356(6) . ?
C55 C54 1.387(7) . ?
C54 C53 1.386(6) . ?
C53 C52 1.393(5) . ?
C52 C51 1.529(5) . ?
C51 C50 1.515(5) . ?
C50 C49 1.500(5) . ?
C49 C48 1.400(4) . ?
C49 C44 1.394(4) . ?
C48 C47 1.372(5) . ?
C47 C46 1.365(5) . ?
C46 C45 1.383(5) . ?
C45 C44 1.407(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 119.43(3) . . ?
N1 Fe1 Cl2 100.63(6) . . ?
N1 Fe1 N3 143.81(9) . . ?
N1 Fe1 Cl1 96.37(6) . . ?
N2 Fe1 Cl2 145.43(7) . . ?
N2 Fe1 N1 73.82(8) . . ?
N2 Fe1 N3 73.95(8) . . ?
N2 Fe1 Cl1 95.15(7) . . ?
N3 Fe1 Cl2 96.59(6) . . ?
N3 Fe1 Cl1 102.49(8) . . ?
C33 C19 C13 113.4(2) . . ?
C20 C19 C33 113.9(2) . . ?
C20 C19 C13 112.4(2) . . ?
C10 N1 Fe1 120.86(15) . . ?
C6 N1 Fe1 116.40(18) . . ?
C6 N1 C10 122.6(2) . . ?
C32 C33 C19 116.4(2) . . ?
C28 C33 C19 126.2(3) . . ?
C28 C33 C32 117.4(3) . . ?
C1 N2 Fe1 119.31(17) . . ?
C1 N2 C5 120.8(2) . . ?
C5 N2 Fe1 119.65(17) . . ?
C31 C32 C33 122.6(3) . . ?
C8 N3 Fe1 116.27(18) . . ?
C8 N3 C34 122.0(2) . . ?
C34 N3 Fe1 121.69(17) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C30 C29 119.1(3) . . ?
C30 C29 C28 122.3(3) . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 C27 126.7(3) . . ?
C29 C28 C27 114.6(3) . . ?
C26 C27 C28 119.4(2) . . ?
C27 C26 C25 113.0(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 C20 120.2(3) . . ?
C20 C25 C26 119.3(3) . . ?
C25 C24 C23 120.8(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C22 C21 119.0(4) . . ?
C22 C21 C20 121.2(4) . . ?
C25 C20 C19 121.5(3) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 C25 118.5(3) . . ?
C12 C13 C19 122.0(2) . . ?
C12 C13 C14 118.1(2) . . ?
C14 C13 C19 119.8(3) . . ?
C13 C12 C11 122.1(2) . . ?
C12 C11 C18 121.0(2) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C18 121.1(2) . . ?
C11 C10 N1 120.9(2) . . ?
C11 C10 C15 121.8(2) . . ?
C15 C10 N1 117.0(2) . . ?
C10 C15 C16 120.0(2) . . ?
C14 C15 C10 118.0(2) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C14 C13 121.9(3) . . ?
C17 C16 C15 116.1(3) . . ?
C17A C18 C11 118.1(8) . . ?
N1 C6 C7 125.3(3) . . ?
N1 C6 C1 114.6(2) . . ?
C1 C6 C7 120.1(2) . . ?
N2 C1 C6 114.2(2) . . ?
N2 C1 C2 120.9(2) . . ?
C2 C1 C6 124.8(2) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 118.7(3) . . ?
N2 C5 C4 120.9(2) . . ?
N2 C5 C8 113.9(2) . . ?
C4 C5 C8 125.1(2) . . ?
N3 C8 C5 114.9(2) . . ?
N3 C8 C9 125.4(3) . . ?
C9 C8 C5 119.7(2) . . ?
C39 C34 N3 120.0(3) . . ?
C39 C34 C35 121.7(3) . . ?
C35 C34 N3 117.9(3) . . ?
C34 C39 C38 117.8(3) . . ?
C34 C39 C40 121.1(3) . . ?
C38 C39 C40 121.1(3) . . ?
C37 C38 C39 121.9(3) . . ?
C38 C37 C43 121.0(3) . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C43 120.3(3) . . ?
C37 C36 C35 122.1(3) . . ?
C34 C35 C42 121.1(3) . . ?
C36 C35 C34 118.0(3) . . ?
C36 C35 C42 120.8(3) . . ?
C39 C40 C41 119.3(5) . . ?
C41A C42 C35 117.2(7) . . ?
C57 C43 C37 112.8(3) . . ?
C57 C43 C44 114.6(2) . . ?
C44 C43 C37 112.8(2) . . ?
C56 C57 C43 116.1(3) . . ?
C52 C57 C43 126.0(3) . . ?
C52 C57 C56 117.9(3) . . ?
C55 C56 C57 123.4(4) . . ?
C56 C55 C54 118.7(4) . . ?
C53 C54 C55 119.7(4) . . ?
C54 C53 C52 121.5(4) . . ?
C57 C52 C53 118.8(3) . . ?
C57 C52 C51 125.8(3) . . ?
C53 C52 C51 115.4(3) . . ?
C50 C51 C52 120.0(3) . . ?
C49 C50 C51 111.6(3) . . ?
C48 C49 C50 121.2(3) . . ?
C44 C49 C50 120.0(3) . . ?
C44 C49 C48 118.7(3) . . ?
C47 C48 C49 121.1(3) . . ?
C46 C47 C48 120.3(3) . . ?
C47 C46 C45 120.4(3) . . ?
C46 C45 C44 120.1(3) . . ?
C49 C44 C43 121.6(3) . . ?
C49 C44 C45 119.3(3) . . ?
C45 C44 C43 119.1(3) . . ?

_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
- Detector area scaling
;
#==END
