# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_mx7486
_database_code_depnum_ccdc_archive 'CCDC 1976469'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-03-31
_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         'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_sum            'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_weight         928.68
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.0392(2)
_cell_length_b                   11.7966(2)
_cell_length_c                   21.7852(3)
_cell_angle_alpha                105.5070(10)
_cell_angle_beta                 94.7070(10)
_cell_angle_gamma                105.747(2)
_cell_volume                     2359.28(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7514
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4840
_cell_measurement_theta_min      1.8417
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.499
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       ?
_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                10260
_reflns_number_total             13946
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.870
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.043
_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)+(0.0527P)²+0.8998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1340
_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 Ternary CH refined with riding coordinates:
 C16(H16), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C5(H5), C6(H6), C28(H28), C37(H37), C22(H22),
 C31(H31), C49(H49), C27(H27), C35(H35), C50(H50), C38(H38), C32(H32), C41(H41),
  C24(H24), C21(H21), C18(H18), C48(H48), C19(H19), C25(H25), C40(H40), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), 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 0.74277(3) 0.46050(3) 0.35108(2) 0.02920(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77367(6) 0.33639(5) 0.41536(2) 0.03984(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51756(5) 0.44763(6) 0.31929(3) 0.04676(14) Uani 1 1 d . . . . .
N2 N 0.95743(15) 0.51903(14) 0.35182(7) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.78206(15) 0.35191(14) 0.25830(7) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.82169(16) 0.64374(15) 0.42090(7) 0.0302(3) Uani 1 1 d . . . . .
F1 F 0.38924(17) 0.73561(15) 0.08445(10) 0.0835(6) Uani 1 1 d . . . . .
F2 F 1.17864(17) 0.46313(18) 0.03626(9) 0.0774(5) Uani 1 1 d . . . . .
F4 F 1.03617(18) -0.13363(17) 0.19774(11) 0.0848(6) Uani 1 1 d . . . . .
F3 F 0.16593(18) -0.1470(2) 0.35167(10) 0.0891(6) Uani 1 1 d . . . . .
C15 C 0.58631(19) 0.16115(17) 0.20824(9) 0.0296(4) Uani 1 1 d . . . . .
C13 C 0.42090(19) 0.14766(18) 0.11619(9) 0.0315(4) Uani 1 1 d . . . . .
C10 C 0.66709(18) 0.27695(17) 0.20702(8) 0.0280(4) Uani 1 1 d . . . . .
C8 C 0.9557(2) 0.68681(18) 0.43933(9) 0.0304(4) Uani 1 1 d . . . . .
C7 C 1.03708(19) 0.61342(17) 0.40206(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.91073(19) 0.35569(17) 0.25469(9) 0.0280(4) Uani 1 1 d . . . . .
C14 C 0.4650(2) 0.09814(18) 0.16237(9) 0.0319(4) Uani 1 1 d . . . . .
H14 H 0.411885 0.020368 0.162700 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5035(2) 0.26384(18) 0.11685(9) 0.0329(4) Uani 1 1 d . . . . .
H12 H 0.476373 0.298353 0.086090 0.039 Uiso 1 1 calc R . . . .
C4 C 1.16007(19) 0.47213(19) 0.31733(10) 0.0329(4) Uani 1 1 d . . . . .
H4 H 1.200370 0.424702 0.287742 0.040 Uiso 1 1 calc R . . . .
C3 C 1.01518(19) 0.44970(17) 0.30940(9) 0.0285(4) Uani 1 1 d . . . . .
C46 C 0.7295(2) 0.71246(18) 0.44637(10) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.8364(2) 0.45632(19) 0.12852(10) 0.0354(4) Uani 1 1 d . . . . .
C11 C 0.62488(19) 0.33027(18) 0.16173(9) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.7115(2) 0.45912(18) 0.16296(9) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.750123 0.504913 0.208426 0.039 Uiso 1 1 calc R . . . .
C5 C 1.2430(2) 0.56720(19) 0.37058(10) 0.0366(4) Uani 1 1 d . . . . .
H5 H 1.339755 0.582442 0.377513 0.044 Uiso 1 1 calc R . . . .
C6 C 1.1821(2) 0.63893(19) 0.41314(10) 0.0339(4) Uani 1 1 d . . . . .
H6 H 1.236967 0.703166 0.448586 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6309(2) 0.10816(18) 0.26038(9) 0.0330(4) Uani 1 1 d . . . . .
H29 H 0.679720 0.179651 0.297885 0.040 Uiso 1 1 calc R . . . .
C17 C 0.6234(2) 0.53110(18) 0.13903(10) 0.0363(4) Uani 1 1 d . . . . .
C30 C 0.5055(2) 0.0338(2) 0.28293(9) 0.0371(4) Uani 1 1 d . . . . .
C28 C 0.8320(2) 0.3608(2) 0.07482(10) 0.0423(5) Uani 1 1 d . . . . .
H28 H 0.750617 0.294099 0.059360 0.051 Uiso 1 1 calc R . . . .
C42 C 0.2838(2) 0.0805(2) 0.06770(10) 0.0387(5) Uani 1 1 d . . . . .
C9 C 1.0316(2) 0.8046(2) 0.49144(10) 0.0406(5) Uani 1 1 d . . . . .
H9A H 0.964797 0.842288 0.510004 0.061 Uiso 1 1 calc GR . . . .
H9B H 1.093424 0.859837 0.473419 0.061 Uiso 1 1 calc GR . . . .
H9C H 1.085281 0.787126 0.524323 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.6615(2) 0.6882(2) 0.49675(10) 0.0407(5) Uani 1 1 d . . . . .
C36 C 0.7380(2) 0.04178(19) 0.24157(10) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.9608(2) 0.27810(19) 0.20089(9) 0.0348(4) Uani 1 1 d . . . . .
H1A H 1.008103 0.229144 0.217486 0.052 Uiso 1 1 calc GR . . . .
H1B H 1.024519 0.330641 0.182198 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.882007 0.224703 0.168473 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.7260(2) -0.0387(2) 0.18081(12) 0.0467(5) Uani 1 1 d . . . . .
H37 H 0.649361 -0.053346 0.149532 0.056 Uiso 1 1 calc R . . . .
C39 C 0.9376(3) -0.0751(3) 0.21260(17) 0.0595(7) Uani 1 1 d . . . . .
C22 C 0.6387(3) 0.5643(2) 0.08333(12) 0.0475(5) Uani 1 1 d . . . . .
H22 H 0.702971 0.541023 0.058195 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4238(2) 0.0962(2) 0.31707(12) 0.0512(6) Uani 1 1 d . . . . .
H31 H 0.445580 0.181094 0.324459 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5383(2) 0.8334(2) 0.48616(14) 0.0560(7) Uani 1 1 d . . . . .
H49 H 0.474404 0.874877 0.499947 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4661(3) 0.6664(2) 0.10196(15) 0.0568(7) Uani 1 1 d . . . . .
C27 C 0.9478(3) 0.3624(2) 0.04322(12) 0.0501(6) Uani 1 1 d . . . . .
H27 H 0.945036 0.297476 0.007291 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4728(3) -0.0912(2) 0.27369(14) 0.0577(7) Uani 1 1 d . . . . .
H35 H 0.527556 -0.135281 0.251870 0.069 Uiso 1 1 calc R . . . .
C26 C 1.0651(3) 0.4623(3) 0.06670(14) 0.0552(7) Uani 1 1 d . . . . .
C50 C 0.5633(2) 0.7497(2) 0.51504(13) 0.0530(6) Uani 1 1 d . . . . .
H50 H 0.513817 0.733386 0.547569 0.064 Uiso 1 1 calc R . . . .
C38 C 0.8264(3) -0.0983(2) 0.16554(15) 0.0571(7) Uani 1 1 d . . . . .
H38 H 0.818169 -0.152323 0.124558 0.069 Uiso 1 1 calc R . . . .
C47 C 0.7025(2) 0.7944(2) 0.41526(12) 0.0477(5) Uani 1 1 d . . . . .
C32 C 0.3104(3) 0.0361(3) 0.34061(12) 0.0594(7) Uani 1 1 d . . . . .
H32 H 0.256585 0.079535 0.363734 0.071 Uiso 1 1 calc R . . . .
C41 C 0.8537(2) 0.0626(2) 0.28738(12) 0.0510(6) Uani 1 1 d . . . . .
H41 H 0.863472 0.116438 0.328556 0.061 Uiso 1 1 calc R . . . .
C24 C 0.9578(2) 0.5567(2) 0.14987(13) 0.0482(5) Uani 1 1 d . . . . .
H24 H 0.961883 0.622155 0.185819 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5580(3) 0.6329(2) 0.06444(14) 0.0586(7) Uani 1 1 d . . . . .
H21 H 0.567411 0.654956 0.026745 0.070 Uiso 1 1 calc R . . . .
C33 C 0.2795(3) -0.0875(3) 0.32921(13) 0.0598(7) Uani 1 1 d . . . . .
C18 C 0.5264(3) 0.5659(2) 0.17513(13) 0.0526(6) Uani 1 1 d . . . . .
H18 H 0.514660 0.543412 0.212600 0.063 Uiso 1 1 calc R . . . .
C48 C 0.6071(3) 0.8558(2) 0.43711(14) 0.0582(7) Uani 1 1 d . . . . .
H48 H 0.589985 0.913219 0.417948 0.070 Uiso 1 1 calc R . . . .
C19 C 0.4463(3) 0.6334(3) 0.15667(15) 0.0627(7) Uani 1 1 d . . . . .
H19 H 0.380568 0.655902 0.181009 0.075 Uiso 1 1 calc R . . . .
C53 C 0.6938(3) 0.6003(3) 0.53028(13) 0.0639(7) Uani 1 1 d . . . . .
H53A H 0.671313 0.519572 0.499701 0.096 Uiso 1 1 calc GR . . . .
H53B H 0.638846 0.596616 0.564159 0.096 Uiso 1 1 calc GR . . . .
H53C H 0.791711 0.628695 0.548373 0.096 Uiso 1 1 calc GR . . . .
C25 C 1.0732(3) 0.5609(3) 0.11833(15) 0.0604(7) Uani 1 1 d . . . . .
H25 H 1.153536 0.628952 0.132054 0.072 Uiso 1 1 calc R . . . .
C40 C 0.9544(3) 0.0046(3) 0.27275(16) 0.0654(8) Uani 1 1 d . . . . .
H40 H 1.032222 0.019746 0.303449 0.079 Uiso 1 1 calc R . . . .
C34 C 0.3568(3) -0.1526(3) 0.29710(17) 0.0745(9) Uani 1 1 d . . . . .
H34 H 0.333917 -0.237341 0.290448 0.089 Uiso 1 1 calc R . . . .
C52 C 0.7729(4) 0.8133(3) 0.35880(17) 0.0834(11) Uani 1 1 d . . . . .
H52A H 0.872016 0.851239 0.373215 0.125 Uiso 1 1 calc GR . . . .
H52B H 0.735256 0.865731 0.340377 0.125 Uiso 1 1 calc GR . . . .
H52C H 0.756193 0.734851 0.326805 0.125 Uiso 1 1 calc GR . . . .
C43 C 0.1981(4) 0.1658(4) 0.0681(2) 0.1261(19) Uani 1 1 d . . . . .
H43A H 0.166777 0.185651 0.108942 0.189 Uiso 1 1 calc GR . . . .
H43B H 0.118323 0.126610 0.034120 0.189 Uiso 1 1 calc GR . . . .
H43C H 0.254137 0.240226 0.061362 0.189 Uiso 1 1 calc GR . . . .
C45 C 0.1987(4) -0.0322(4) 0.0817(2) 0.143(2) Uani 1 1 d . . . . .
H45A H 0.247923 -0.092712 0.074879 0.215 Uiso 1 1 calc GR . . . .
H45B H 0.109806 -0.065682 0.053342 0.215 Uiso 1 1 calc GR . . . .
H45C H 0.183858 -0.010688 0.125702 0.215 Uiso 1 1 calc GR . . . .
C44 C 0.3175(4) 0.0404(5) 0.00062(16) 0.1231(18) Uani 1 1 d . . . . .
H44A H 0.377056 0.110471 -0.008649 0.185 Uiso 1 1 calc GR . . . .
H44B H 0.232114 0.006245 -0.030200 0.185 Uiso 1 1 calc GR . . . .
H44C H 0.364828 -0.020907 -0.002003 0.185 Uiso 1 1 calc GR . . . .


_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 2.3394(6) . ?
Fe1 Cl2 2.2616(5) . ?
Fe1 N2 2.0740(15) . ?
Fe1 N1 2.2141(15) . ?
Fe1 N3 2.1745(17) . ?
N2 C7 1.341(2) . ?
N2 C3 1.342(2) . ?
N1 C10 1.438(2) . ?
N1 C2 1.290(2) . ?
N3 C8 1.289(2) . ?
N3 C46 1.440(2) . ?
F1 C20 1.367(3) . ?
F2 C26 1.364(3) . ?
F4 C39 1.366(3) . ?
F3 C33 1.368(3) . ?
C15 C10 1.395(3) . ?
C15 C14 1.395(3) . ?
C15 C29 1.526(2) . ?
C13 C14 1.390(3) . ?
C13 C12 1.392(3) . ?
C13 C42 1.536(3) . ?
C10 C11 1.399(2) . ?
C8 C7 1.481(3) . ?
C8 C9 1.497(3) . ?
C7 C6 1.390(3) . ?
C2 C3 1.485(3) . ?
C2 C1 1.496(3) . ?
C12 C11 1.390(3) . ?
C4 C3 1.393(2) . ?
C4 C5 1.391(3) . ?
C46 C51 1.392(3) . ?
C46 C47 1.389(3) . ?
C23 C16 1.516(3) . ?
C23 C28 1.378(3) . ?
C23 C24 1.391(3) . ?
C11 C16 1.525(3) . ?
C16 C17 1.531(3) . ?
C5 C6 1.380(3) . ?
C29 C30 1.526(3) . ?
C29 C36 1.515(3) . ?
C17 C22 1.379(3) . ?
C17 C18 1.381(3) . ?
C30 C31 1.380(3) . ?
C30 C35 1.374(3) . ?
C28 C27 1.397(3) . ?
C42 C43 1.490(4) . ?
C42 C45 1.494(4) . ?
C42 C44 1.507(4) . ?
C51 C50 1.398(3) . ?
C51 C53 1.504(3) . ?
C36 C37 1.381(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.392(3) . ?
C39 C38 1.367(4) . ?
C39 C40 1.359(4) . ?
C22 C21 1.400(3) . ?
C31 C32 1.384(3) . ?
C49 C50 1.369(4) . ?
C49 C48 1.365(4) . ?
C20 C21 1.351(4) . ?
C20 C19 1.362(4) . ?
C27 C26 1.364(4) . ?
C35 C34 1.406(3) . ?
C26 C25 1.364(4) . ?
C47 C48 1.391(3) . ?
C47 C52 1.505(4) . ?
C32 C33 1.353(4) . ?
C41 C40 1.379(4) . ?
C24 C25 1.391(3) . ?
C33 C34 1.344(4) . ?
C18 C19 1.381(3) . ?

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 115.42(2) . . ?
N2 Fe1 Cl1 90.26(4) . . ?
N2 Fe1 Cl2 154.17(5) . . ?
N2 Fe1 N1 72.99(6) . . ?
N2 Fe1 N3 73.89(6) . . ?
N1 Fe1 Cl1 99.71(4) . . ?
N1 Fe1 Cl2 98.49(4) . . ?
N3 Fe1 Cl1 101.34(4) . . ?
N3 Fe1 Cl2 102.02(4) . . ?
N3 Fe1 N1 140.51(6) . . ?
C7 N2 Fe1 118.03(12) . . ?
C7 N2 C3 121.24(16) . . ?
C3 N2 Fe1 119.64(12) . . ?
C10 N1 Fe1 120.44(11) . . ?
C2 N1 Fe1 116.39(12) . . ?
C2 N1 C10 123.09(16) . . ?
C8 N3 Fe1 116.35(13) . . ?
C8 N3 C46 121.60(17) . . ?
C46 N3 Fe1 122.04(12) . . ?
C10 C15 C29 119.34(16) . . ?
C14 C15 C10 118.81(16) . . ?
C14 C15 C29 121.83(17) . . ?
C14 C13 C12 117.32(17) . . ?
C14 C13 C42 122.04(17) . . ?
C12 C13 C42 120.59(16) . . ?
C15 C10 N1 120.50(15) . . ?
C15 C10 C11 120.49(16) . . ?
C11 C10 N1 118.27(16) . . ?
N3 C8 C7 114.87(17) . . ?
N3 C8 C9 125.54(18) . . ?
C7 C8 C9 119.51(17) . . ?
N2 C7 C8 113.23(16) . . ?
N2 C7 C6 120.69(17) . . ?
C6 C7 C8 125.99(17) . . ?
N1 C2 C3 114.62(16) . . ?
N1 C2 C1 126.14(17) . . ?
C3 C2 C1 119.22(16) . . ?
C13 C14 C15 122.22(17) . . ?
C11 C12 C13 122.51(17) . . ?
C5 C4 C3 118.39(18) . . ?
N2 C3 C2 113.19(15) . . ?
N2 C3 C4 120.68(17) . . ?
C4 C3 C2 126.08(17) . . ?
C51 C46 N3 120.15(18) . . ?
C47 C46 N3 117.54(18) . . ?
C47 C46 C51 122.1(2) . . ?
C28 C23 C16 122.55(18) . . ?
C28 C23 C24 118.5(2) . . ?
C24 C23 C16 118.8(2) . . ?
C10 C11 C16 119.65(16) . . ?
C12 C11 C10 118.62(17) . . ?
C12 C11 C16 121.73(16) . . ?
C23 C16 C11 112.03(16) . . ?
C23 C16 C17 112.21(16) . . ?
C11 C16 C17 113.11(16) . . ?
C6 C5 C4 120.15(17) . . ?
C5 C6 C7 118.79(18) . . ?
C15 C29 C30 112.30(15) . . ?
C36 C29 C15 112.02(16) . . ?
C36 C29 C30 114.49(17) . . ?
C22 C17 C16 122.6(2) . . ?
C22 C17 C18 118.7(2) . . ?
C18 C17 C16 118.77(19) . . ?
C31 C30 C29 118.2(2) . . ?
C35 C30 C29 123.7(2) . . ?
C35 C30 C31 118.0(2) . . ?
C23 C28 C27 121.2(2) . . ?
C43 C42 C13 110.0(2) . . ?
C43 C42 C45 109.3(3) . . ?
C43 C42 C44 107.9(3) . . ?
C45 C42 C13 112.45(19) . . ?
C45 C42 C44 107.7(3) . . ?
C44 C42 C13 109.4(2) . . ?
C46 C51 C50 117.2(2) . . ?
C46 C51 C53 121.1(2) . . ?
C50 C51 C53 121.7(2) . . ?
C37 C36 C29 123.00(18) . . ?
C37 C36 C41 118.3(2) . . ?
C41 C36 C29 118.7(2) . . ?
C36 C37 C38 121.2(2) . . ?
F4 C39 C38 118.1(3) . . ?
C40 C39 F4 119.2(3) . . ?
C40 C39 C38 122.7(2) . . ?
C17 C22 C21 120.3(3) . . ?
C30 C31 C32 121.8(3) . . ?
C48 C49 C50 120.0(2) . . ?
C21 C20 F1 119.0(3) . . ?
C21 C20 C19 122.6(2) . . ?
C19 C20 F1 118.5(3) . . ?
C26 C27 C28 118.0(2) . . ?
C30 C35 C34 120.3(3) . . ?
F2 C26 C27 117.9(3) . . ?
C25 C26 F2 118.9(2) . . ?
C25 C26 C27 123.2(2) . . ?
C49 C50 C51 121.5(2) . . ?
C39 C38 C37 118.0(3) . . ?
C46 C47 C48 118.0(2) . . ?
C46 C47 C52 120.4(2) . . ?
C48 C47 C52 121.6(2) . . ?
C33 C32 C31 118.5(3) . . ?
C40 C41 C36 121.0(3) . . ?
C23 C24 C25 121.1(2) . . ?
C20 C21 C22 118.8(2) . . ?
C32 C33 F3 118.3(3) . . ?
C34 C33 F3 119.5(3) . . ?
C34 C33 C32 122.2(2) . . ?
C17 C18 C19 121.3(2) . . ?
C49 C48 C47 121.2(2) . . ?
C20 C19 C18 118.4(3) . . ?
C26 C25 C24 118.0(2) . . ?
C39 C40 C41 118.8(2) . . ?
C33 C34 C35 119.2(3) . . ?

_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_Fe6
_database_code_depnum_ccdc_archive 'CCDC 1976470'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_audit_creation_date             2018-08-11
_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         'C81 H67 Cl2 F8 Fe N3'
_chemical_formula_sum            'C81 H67 Cl2 F8 Fe N3'
_chemical_formula_weight         1361.12
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.8334(10)
_cell_length_b                   16.7550(7)
_cell_length_c                   28.0601(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.806(5)
_cell_angle_gamma                90
_cell_volume                     7312.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      31.1690
_cell_measurement_theta_min      1.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.2916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.524
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_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                7071
_reflns_number_total             22020
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.526
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         22020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2665
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      0.942
_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)+(0.0647P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2417
_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 Ternary CH refined with riding coordinates:
 C29(H29), C12(H12), C69(H69), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C41(H41), C37(H37), C4(H4), C38(H38), C20(H20), C25(H25), C5(H5),
 C6(H6), C24(H24), C15(H15), C14(H14), C50(H50), C23(H23), C68(H68), C31(H31),
 C18(H18), C40(H40), C35(H35), C21(H21), C75(H75), C48(H48), C32(H32), C58(H58),
  C34(H34), C81(H81), C77(H77), C67(H67), C17(H17), C80(H80), C71(H71),
 C64(H64), C74(H74), C65(H65), C72(H72), C78(H78), C62(H62), C59(H59), C61(H61)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C9(H9a,H9b,H9c), C53(H53a,H53b,H53c), C43(H43a,H43b,H43c),
 C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C54(H54a,H54b,H54c), C55(H55a,H55b,
 H55c)
;
_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 0.61279(4) 0.75459(4) 0.35565(2) 0.0353(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58389(8) 0.70520(7) 0.27719(4) 0.0433(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67598(9) 0.67408(7) 0.41544(4) 0.0519(4) Uani 1 1 d . . . . .
F2 F 0.58044(19) 0.30562(16) 0.31257(11) 0.0611(9) Uani 1 1 d . . . . .
F4 F 0.6350(2) 0.80547(18) 0.66680(10) 0.0752(10) Uani 1 1 d . . . . .
N2 N 0.5620(3) 0.8654(2) 0.33407(12) 0.0352(9) Uani 1 1 d . . . . .
N1 N 0.4798(2) 0.7556(2) 0.36968(12) 0.0310(9) Uani 1 1 d . . . . .
F3 F 0.2573(2) 1.04918(19) 0.42186(14) 0.0887(12) Uani 1 1 d . . . . .
N3 N 0.7244(2) 0.8314(2) 0.35186(13) 0.0366(10) Uani 1 1 d . . . . .
F1 F 0.1108(2) 0.6665(2) 0.19246(13) 0.0917(12) Uani 1 1 d . . . . .
F7 F 0.9003(2) 0.9725(2) 0.14270(13) 0.0943(12) Uani 1 1 d . . . . .
F5 F 0.9593(2) 0.7419(2) 0.63820(11) 0.0982(13) Uani 1 1 d . . . . .
F6 F 0.7500(3) 1.1798(2) 0.42398(15) 0.1095(14) Uani 1 1 d . . . . .
C7 C 0.6140(3) 0.9232(3) 0.32295(15) 0.0385(12) Uani 1 1 d . . . . .
C2 C 0.4302(3) 0.8100(3) 0.34650(15) 0.0344(11) Uani 1 1 d . . . . .
F8 F 0.8461(3) 0.4383(2) 0.21517(15) 0.1191(16) Uani 1 1 d . . . . .
C27 C 0.3833(3) 0.5683(3) 0.40736(15) 0.0349(12) Uani 1 1 d . . . . .
H27 H 0.363427 0.519352 0.394120 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4767(3) 0.8761(3) 0.32750(15) 0.0353(11) Uani 1 1 d . . . . .
C29 C 0.4190(3) 0.6033(3) 0.32522(15) 0.0354(12) Uani 1 1 d . . . . .
H29 H 0.460331 0.641148 0.315962 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7063(3) 0.9008(3) 0.33273(16) 0.0402(12) Uani 1 1 d . . . . .
C28 C 0.4144(3) 0.6233(3) 0.37756(15) 0.0340(11) Uani 1 1 d . . . . .
C36 C 0.4582(3) 0.5209(3) 0.32172(15) 0.0361(12) Uani 1 1 d . . . . .
C10 C 0.4436(3) 0.6965(3) 0.39748(15) 0.0313(11) Uani 1 1 d . . . . .
C41 C 0.5468(3) 0.5151(3) 0.33418(16) 0.0410(12) Uani 1 1 d . . . . .
H41 H 0.578803 0.560506 0.344554 0.049 Uiso 1 1 calc R . . . .
C37 C 0.4117(3) 0.4531(3) 0.30600(15) 0.0349(11) Uani 1 1 d . . . . .
H37 H 0.352211 0.456112 0.297047 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4854(3) 0.7903(3) 0.46809(15) 0.0376(12) Uani 1 1 d . . . . .
H12 H 0.532981 0.802060 0.451301 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5253(3) 0.7882(2) 0.52249(16) 0.0363(12) Uani 1 1 d . . . . .
C11 C 0.4469(3) 0.7127(2) 0.44680(16) 0.0358(11) Uani 1 1 d . . . . .
C4 C 0.4403(3) 0.9468(3) 0.30826(16) 0.0399(12) Uani 1 1 d . . . . .
H4 H 0.380953 0.953610 0.302754 0.048 Uiso 1 1 calc R . . . .
C42 C 0.3432(3) 0.5209(3) 0.48648(17) 0.0392(12) Uani 1 1 d . . . . .
C39 C 0.5391(4) 0.3770(3) 0.31583(17) 0.0474(14) Uani 1 1 d . . . . .
C30 C 0.3338(3) 0.6192(3) 0.29029(16) 0.0397(12) Uani 1 1 d . . . . .
C26 C 0.3806(3) 0.5828(3) 0.45602(15) 0.0363(12) Uani 1 1 d . . . . .
C38 C 0.4528(3) 0.3802(3) 0.30335(17) 0.0430(13) Uani 1 1 d . . . . .
H38 H 0.421122 0.334510 0.293152 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6122(4) 0.7815(3) 0.53738(18) 0.0488(14) Uani 1 1 d . . . . .
H20 H 0.646932 0.773987 0.514443 0.059 Uiso 1 1 calc R . . . .
C25 C 0.4130(3) 0.6551(3) 0.47435(16) 0.0391(12) Uani 1 1 d . . . . .
H25 H 0.412427 0.666353 0.506732 0.047 Uiso 1 1 calc R . . . .
C5 C 0.4931(4) 1.0078(3) 0.29719(17) 0.0471(14) Uani 1 1 d . . . . .
H5 H 0.469666 1.056001 0.284611 0.056 Uiso 1 1 calc R . . . .
C49 C 0.9839(3) 0.7540(3) 0.39289(18) 0.0451(13) Uani 1 1 d . . . . .
C63 C 0.8363(3) 0.8169(3) 0.24410(17) 0.0403(12) Uani 1 1 d . . . . .
C6 C 0.5805(4) 0.9957(3) 0.30515(16) 0.0430(13) Uani 1 1 d . . . . .
H6 H 0.616824 1.036215 0.298594 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4742(3) 0.7970(3) 0.55772(17) 0.0447(13) Uani 1 1 d . . . . .
H24 H 0.414817 0.800765 0.548306 0.054 Uiso 1 1 calc R . . . .
C69 C 0.8088(3) 0.8503(3) 0.45118(16) 0.0456(13) Uani 1 1 d . . . . .
H69 H 0.751175 0.826700 0.444486 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3353(3) 0.8130(3) 0.33855(17) 0.0449(13) Uani 1 1 d . . . . .
H1A H 0.312248 0.809622 0.304431 0.067 Uiso 1 1 calc GR . . . .
H1B H 0.317515 0.862315 0.351062 0.067 Uiso 1 1 calc GR . . . .
H1C H 0.314356 0.769069 0.354989 0.067 Uiso 1 1 calc GR . . . .
C51 C 0.8553(3) 0.8153(3) 0.41290(16) 0.0400(12) Uani 1 1 d . . . . .
C15 C 0.3983(4) 0.9982(3) 0.4334(2) 0.0593(16) Uani 1 1 d . . . . .
H15 H 0.419224 1.047438 0.425678 0.071 Uiso 1 1 calc R . . . .
C14 C 0.4524(4) 0.9340(3) 0.44500(17) 0.0494(14) Uani 1 1 d . . . . .
H14 H 0.510841 0.940625 0.445381 0.059 Uiso 1 1 calc R . . . .
C50 C 0.9405(3) 0.7903(3) 0.42547(17) 0.0431(13) Uani 1 1 d . . . . .
H50 H 0.969442 0.798310 0.457143 0.052 Uiso 1 1 calc R . . . .
C76 C 0.7947(4) 0.9399(3) 0.44447(17) 0.0499(14) Uani 1 1 d . . . . .
C23 C 0.5112(4) 0.8003(3) 0.60661(18) 0.0534(15) Uani 1 1 d . . . . .
H23 H 0.477370 0.804472 0.630228 0.064 Uiso 1 1 calc R . . . .
C56 C 0.8099(3) 0.7545(3) 0.27804(16) 0.0450(13) Uani 1 1 d . . . . .
H56 H 0.748087 0.760888 0.276968 0.054 Uiso 1 1 calc R . . . .
C68 C 0.7804(4) 0.8321(3) 0.20045(19) 0.0562(15) Uani 1 1 d . . . . .
H68 H 0.727382 0.806492 0.194095 0.067 Uiso 1 1 calc R . . . .
C47 C 0.8551(3) 0.7664(3) 0.33114(16) 0.0386(12) Uani 1 1 d . . . . .
C9 C 0.7707(3) 0.9600(3) 0.32062(18) 0.0536(15) Uani 1 1 d . . . . .
H9A H 0.827459 0.937874 0.328961 0.080 Uiso 1 1 calc GR . . . .
H9B H 0.767652 1.008241 0.338666 0.080 Uiso 1 1 calc GR . . . .
H9C H 0.757909 0.971562 0.286523 0.080 Uiso 1 1 calc GR . . . .
C70 C 0.8480(3) 0.8241(3) 0.50244(18) 0.0474(13) Uani 1 1 d . . . . .
C22 C 0.5976(4) 0.7971(3) 0.61889(18) 0.0521(15) Uani 1 1 d . . . . .
C31 C 0.2547(4) 0.5948(3) 0.29887(18) 0.0484(14) Uani 1 1 d . . . . .
H31 H 0.252140 0.567214 0.327340 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4225(3) 0.8594(3) 0.45618(16) 0.0401(12) Uani 1 1 d . . . . .
C18 C 0.3369(4) 0.8522(3) 0.45678(17) 0.0494(14) Uani 1 1 d . . . . .
H18 H 0.315422 0.803150 0.464397 0.059 Uiso 1 1 calc R . . . .
C57 C 0.8239(3) 0.6707(3) 0.26112(18) 0.0442(13) Uani 1 1 d . . . . .
C46 C 0.8129(3) 0.8056(3) 0.36428(16) 0.0381(12) Uani 1 1 d . . . . .
C16 C 0.3136(5) 0.9872(3) 0.43367(19) 0.0584(17) Uani 1 1 d . . . . .
C40 C 0.5889(3) 0.4428(3) 0.33150(17) 0.0470(13) Uani 1 1 d . . . . .
H40 H 0.648417 0.439061 0.339971 0.056 Uiso 1 1 calc R . . . .
C35 C 0.3362(3) 0.6625(3) 0.24824(17) 0.0460(13) Uani 1 1 d . . . . .
H35 H 0.388679 0.680850 0.242296 0.055 Uiso 1 1 calc R . . . .
C33 C 0.1855(4) 0.6520(3) 0.2252(2) 0.0571(16) Uani 1 1 d . . . . .
C21 C 0.6496(4) 0.7859(3) 0.58613(19) 0.0499(14) Uani 1 1 d . . . . .
H21 H 0.708778 0.781174 0.596129 0.060 Uiso 1 1 calc R . . . .
C75 C 0.8915(3) 0.8752(4) 0.53738(19) 0.0620(16) Uani 1 1 d . . . . .
H75 H 0.896215 0.928945 0.529917 0.074 Uiso 1 1 calc R . . . .
C48 C 0.9389(3) 0.7417(3) 0.34600(17) 0.0450(13) Uani 1 1 d . . . . .
H48 H 0.966336 0.715871 0.323825 0.054 Uiso 1 1 calc R . . . .
C32 C 0.1786(4) 0.6101(3) 0.26624(19) 0.0546(15) Uani 1 1 d . . . . .
H32 H 0.125637 0.592727 0.272046 0.066 Uiso 1 1 calc R . . . .
C58 C 0.7833(4) 0.6078(3) 0.2791(2) 0.0665(17) Uani 1 1 d . . . . .
H58 H 0.749248 0.618573 0.301968 0.080 Uiso 1 1 calc R . . . .
C34 C 0.2618(4) 0.6786(3) 0.21509(18) 0.0546(15) Uani 1 1 d . . . . .
H34 H 0.263618 0.706782 0.186748 0.065 Uiso 1 1 calc R . . . .
C81 C 0.7120(4) 0.9695(4) 0.44045(18) 0.0596(16) Uani 1 1 d . . . . .
H81 H 0.666831 0.935014 0.442552 0.072 Uiso 1 1 calc R . . . .
C77 C 0.8618(4) 0.9918(4) 0.44157(19) 0.0601(16) Uani 1 1 d . . . . .
H77 H 0.917309 0.971859 0.444045 0.072 Uiso 1 1 calc R . . . .
C67 C 0.8015(4) 0.8840(3) 0.1664(2) 0.0577(16) Uani 1 1 d . . . . .
H67 H 0.763622 0.892963 0.137327 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2808(4) 0.9170(3) 0.44618(19) 0.0600(16) Uani 1 1 d . . . . .
H17 H 0.222830 0.912110 0.447650 0.072 Uiso 1 1 calc R . . . .
C80 C 0.6964(4) 1.0506(4) 0.4333(2) 0.0705(18) Uani 1 1 d . . . . .
H80 H 0.641061 1.071062 0.430236 0.085 Uiso 1 1 calc R . . . .
C66 C 0.8776(4) 0.9214(3) 0.1762(2) 0.0628(17) Uani 1 1 d . . . . .
C60 C 0.8398(5) 0.5154(4) 0.2306(2) 0.080(2) Uani 1 1 d . . . . .
C53 C 1.1171(4) 0.7437(4) 0.4591(2) 0.0740(19) Uani 1 1 d . . . . .
H53A H 1.115309 0.799444 0.466716 0.111 Uiso 1 1 calc GR . . . .
H53B H 1.175710 0.725693 0.465281 0.111 Uiso 1 1 calc GR . . . .
H53C H 1.084831 0.714028 0.478809 0.111 Uiso 1 1 calc GR . . . .
C71 C 0.8432(3) 0.7442(4) 0.51463(18) 0.0609(16) Uani 1 1 d . . . . .
H71 H 0.814619 0.708593 0.491732 0.073 Uiso 1 1 calc R . . . .
C64 C 0.9122(4) 0.8573(3) 0.25200(19) 0.0539(15) Uani 1 1 d . . . . .
H64 H 0.949854 0.849731 0.281321 0.065 Uiso 1 1 calc R . . . .
C79 C 0.7648(6) 1.0998(4) 0.4309(2) 0.074(2) Uani 1 1 d . . . . .
C74 C 0.9284(4) 0.8478(4) 0.5836(2) 0.0730(19) Uani 1 1 d . . . . .
H74 H 0.956747 0.882684 0.607078 0.088 Uiso 1 1 calc R . . . .
C65 C 0.9361(4) 0.9096(3) 0.2182(2) 0.0612(16) Uani 1 1 d . . . . .
H65 H 0.989151 0.935263 0.223952 0.073 Uiso 1 1 calc R . . . .
C72 C 0.8803(4) 0.7165(4) 0.5603(2) 0.0654(17) Uani 1 1 d . . . . .
H72 H 0.876714 0.662884 0.568129 0.078 Uiso 1 1 calc R . . . .
C78 C 0.8471(5) 1.0730(4) 0.4350(2) 0.077(2) Uani 1 1 d . . . . .
H78 H 0.892070 1.108040 0.433547 0.093 Uiso 1 1 calc R . . . .
C62 C 0.8751(4) 0.6511(3) 0.2279(2) 0.0722(18) Uani 1 1 d . . . . .
H62 H 0.905937 0.691262 0.215927 0.087 Uiso 1 1 calc R . . . .
C73 C 0.9220(4) 0.7694(5) 0.5934(2) 0.0732(19) Uani 1 1 d . . . . .
C59 C 0.7909(4) 0.5290(4) 0.2648(2) 0.0767(19) Uani 1 1 d . . . . .
H59 H 0.763700 0.487550 0.278075 0.092 Uiso 1 1 calc R . . . .
C52 C 1.0775(4) 0.7306(4) 0.4047(2) 0.0735(19) Uani 1 1 d . . . . .
C43 C 0.3762(5) 0.4363(4) 0.4759(2) 0.107(3) Uani 1 1 d . . . . .
H43A H 0.354861 0.422618 0.442634 0.161 Uiso 1 1 calc GR . . . .
H43B H 0.356135 0.397957 0.496657 0.161 Uiso 1 1 calc GR . . . .
H43C H 0.437915 0.436284 0.482007 0.161 Uiso 1 1 calc GR . . . .
C44 C 0.2491(4) 0.5156(5) 0.4715(3) 0.130(3) Uani 1 1 d . . . . .
H44A H 0.223246 0.563654 0.480673 0.195 Uiso 1 1 calc GR . . . .
H44B H 0.228250 0.470748 0.487209 0.195 Uiso 1 1 calc GR . . . .
H44C H 0.234544 0.508927 0.436989 0.195 Uiso 1 1 calc GR . . . .
C61 C 0.8817(5) 0.5733(4) 0.2120(2) 0.099(3) Uani 1 1 d . . . . .
H61 H 0.914748 0.561741 0.188703 0.119 Uiso 1 1 calc R . . . .
C45 C 0.3701(5) 0.5339(4) 0.5395(2) 0.126(4) Uani 1 1 d . . . . .
H45A H 0.431766 0.533109 0.547968 0.189 Uiso 1 1 calc GR . . . .
H45B H 0.346929 0.492254 0.556744 0.189 Uiso 1 1 calc GR . . . .
H45C H 0.349140 0.584603 0.548087 0.189 Uiso 1 1 calc GR . . . .
C54 C 1.1280(4) 0.7848(6) 0.3737(2) 0.148(4) Uani 1 1 d . . . . .
H54A H 1.108625 0.773711 0.339875 0.221 Uiso 1 1 calc GR . . . .
H54B H 1.188395 0.773815 0.382467 0.221 Uiso 1 1 calc GR . . . .
H54C H 1.117681 0.839970 0.379958 0.221 Uiso 1 1 calc GR . . . .
C55 C 1.0900(5) 0.6457(5) 0.3932(3) 0.170(5) Uani 1 1 d . . . . .
H55A H 1.063051 0.612463 0.413837 0.255 Uiso 1 1 calc GR . . . .
H55B H 1.150444 0.634070 0.398413 0.255 Uiso 1 1 calc GR . . . .
H55C H 1.064810 0.635599 0.359898 0.255 Uiso 1 1 calc GR . . . .


_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 2.3158(13) . ?
Fe1 Cl2 2.2374(13) . ?
Fe1 N2 2.069(4) . ?
Fe1 N1 2.214(4) . ?
Fe1 N3 2.205(4) . ?
F2 C39 1.374(5) . ?
F4 C22 1.371(5) . ?
N2 C7 1.345(6) . ?
N2 C3 1.340(6) . ?
N1 C2 1.295(5) . ?
N1 C10 1.444(5) . ?
F3 C16 1.368(6) . ?
N3 C8 1.289(5) . ?
N3 C46 1.445(6) . ?
F1 C33 1.376(6) . ?
F7 C66 1.368(6) . ?
F5 C73 1.365(6) . ?
F6 C79 1.369(6) . ?
C7 C8 1.483(7) . ?
C7 C6 1.383(6) . ?
C2 C3 1.484(6) . ?
C2 C1 1.479(6) . ?
F8 C60 1.371(6) . ?
C27 C28 1.395(6) . ?
C27 C26 1.395(6) . ?
C3 C4 1.382(6) . ?
C29 C28 1.522(6) . ?
C29 C36 1.525(6) . ?
C29 C30 1.534(6) . ?
C8 C9 1.506(6) . ?
C28 C10 1.391(6) . ?
C36 C41 1.384(6) . ?
C36 C37 1.380(6) . ?
C10 C11 1.402(6) . ?
C41 C40 1.391(6) . ?
C37 C38 1.391(6) . ?
C12 C19 1.539(6) . ?
C12 C11 1.511(6) . ?
C12 C13 1.523(6) . ?
C19 C20 1.365(7) . ?
C19 C24 1.398(6) . ?
C11 C25 1.405(6) . ?
C4 C5 1.392(6) . ?
C42 C26 1.532(6) . ?
C42 C43 1.557(7) . ?
C42 C44 1.473(7) . ?
C42 C45 1.485(7) . ?
C39 C38 1.347(6) . ?
C39 C40 1.380(7) . ?
C30 C31 1.382(7) . ?
C30 C35 1.392(6) . ?
C26 C25 1.377(6) . ?
C20 C21 1.387(6) . ?
C5 C6 1.374(7) . ?
C49 C50 1.383(6) . ?
C49 C48 1.389(6) . ?
C49 C52 1.508(7) . ?
C63 C56 1.524(6) . ?
C63 C68 1.393(6) . ?
C63 C64 1.361(6) . ?
C24 C23 1.388(6) . ?
C69 C51 1.528(6) . ?
C69 C76 1.525(7) . ?
C69 C70 1.521(6) . ?
C51 C50 1.394(6) . ?
C51 C46 1.412(6) . ?
C15 C14 1.374(7) . ?
C15 C16 1.356(7) . ?
C14 C13 1.392(6) . ?
C76 C81 1.384(7) . ?
C76 C77 1.387(7) . ?
C23 C22 1.347(7) . ?
C56 C47 1.540(6) . ?
C56 C57 1.511(6) . ?
C68 C67 1.377(7) . ?
C47 C46 1.405(6) . ?
C47 C48 1.378(6) . ?
C70 C75 1.385(7) . ?
C70 C71 1.387(7) . ?
C22 C21 1.357(7) . ?
C31 C32 1.394(6) . ?
C13 C18 1.364(7) . ?
C18 C17 1.399(7) . ?
C57 C58 1.379(7) . ?
C57 C62 1.385(7) . ?
C16 C17 1.359(7) . ?
C35 C34 1.384(6) . ?
C33 C32 1.370(7) . ?
C33 C34 1.366(7) . ?
C75 C74 1.397(7) . ?
C58 C59 1.391(7) . ?
C81 C80 1.389(7) . ?
C77 C78 1.386(8) . ?
C67 C66 1.341(7) . ?
C80 C79 1.373(8) . ?
C66 C65 1.371(7) . ?
C60 C59 1.363(9) . ?
C60 C61 1.337(9) . ?
C53 C52 1.553(7) . ?
C71 C72 1.384(7) . ?
C64 C65 1.394(7) . ?
C79 C78 1.362(8) . ?
C74 C73 1.350(8) . ?
C72 C73 1.362(8) . ?
C62 C61 1.389(7) . ?
C52 C54 1.574(9) . ?
C52 C55 1.481(9) . ?

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 118.57(5) . . ?
N2 Fe1 Cl1 92.62(10) . . ?
N2 Fe1 Cl2 148.80(11) . . ?
N2 Fe1 N1 73.40(15) . . ?
N2 Fe1 N3 74.53(16) . . ?
N1 Fe1 Cl1 98.45(9) . . ?
N1 Fe1 Cl2 100.24(10) . . ?
N3 Fe1 Cl1 100.37(10) . . ?
N3 Fe1 Cl2 97.96(11) . . ?
N3 Fe1 N1 143.30(14) . . ?
C7 N2 Fe1 119.4(3) . . ?
C3 N2 Fe1 119.2(3) . . ?
C3 N2 C7 121.2(4) . . ?
C2 N1 Fe1 115.0(3) . . ?
C2 N1 C10 119.2(4) . . ?
C10 N1 Fe1 125.3(3) . . ?
C8 N3 Fe1 115.4(3) . . ?
C8 N3 C46 120.0(4) . . ?
C46 N3 Fe1 124.2(3) . . ?
N2 C7 C8 113.6(4) . . ?
N2 C7 C6 120.4(5) . . ?
C6 C7 C8 126.0(5) . . ?
N1 C2 C3 114.3(4) . . ?
N1 C2 C1 127.1(4) . . ?
C1 C2 C3 118.6(4) . . ?
C28 C27 C26 123.4(4) . . ?
N2 C3 C2 113.9(4) . . ?
N2 C3 C4 120.3(4) . . ?
C4 C3 C2 125.6(5) . . ?
C28 C29 C36 110.8(3) . . ?
C28 C29 C30 112.5(4) . . ?
C36 C29 C30 115.8(4) . . ?
N3 C8 C7 116.1(4) . . ?
N3 C8 C9 125.5(5) . . ?
C7 C8 C9 118.4(4) . . ?
C27 C28 C29 121.3(4) . . ?
C10 C28 C27 118.1(4) . . ?
C10 C28 C29 120.6(4) . . ?
C41 C36 C29 116.9(4) . . ?
C37 C36 C29 124.6(4) . . ?
C37 C36 C41 118.5(4) . . ?
C28 C10 N1 121.6(4) . . ?
C28 C10 C11 121.0(4) . . ?
C11 C10 N1 117.1(4) . . ?
C36 C41 C40 121.4(4) . . ?
C36 C37 C38 120.9(5) . . ?
C11 C12 C19 115.6(4) . . ?
C11 C12 C13 111.6(4) . . ?
C13 C12 C19 111.4(4) . . ?
C20 C19 C12 120.5(4) . . ?
C20 C19 C24 118.4(4) . . ?
C24 C19 C12 120.9(5) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C25 117.6(4) . . ?
C25 C11 C12 122.8(4) . . ?
C3 C4 C5 119.5(5) . . ?
C26 C42 C43 109.4(4) . . ?
C44 C42 C26 111.0(4) . . ?
C44 C42 C43 104.4(5) . . ?
C44 C42 C45 112.3(6) . . ?
C45 C42 C26 113.1(4) . . ?
C45 C42 C43 106.3(5) . . ?
F2 C39 C40 117.8(5) . . ?
C38 C39 F2 119.4(5) . . ?
C38 C39 C40 122.8(5) . . ?
C31 C30 C29 123.7(4) . . ?
C31 C30 C35 118.1(5) . . ?
C35 C30 C29 118.1(5) . . ?
C27 C26 C42 120.9(4) . . ?
C25 C26 C27 116.2(4) . . ?
C25 C26 C42 122.9(4) . . ?
C39 C38 C37 118.8(4) . . ?
C19 C20 C21 121.1(5) . . ?
C26 C25 C11 123.6(4) . . ?
C6 C5 C4 119.0(4) . . ?
C50 C49 C48 117.5(5) . . ?
C50 C49 C52 124.0(5) . . ?
C48 C49 C52 118.5(4) . . ?
C68 C63 C56 118.1(5) . . ?
C64 C63 C56 125.2(5) . . ?
C64 C63 C68 116.6(5) . . ?
C5 C6 C7 119.7(5) . . ?
C23 C24 C19 120.6(5) . . ?
C76 C69 C51 111.7(4) . . ?
C70 C69 C51 112.9(4) . . ?
C70 C69 C76 115.2(4) . . ?
C50 C51 C69 120.6(4) . . ?
C50 C51 C46 118.1(4) . . ?
C46 C51 C69 121.3(4) . . ?
C16 C15 C14 117.8(5) . . ?
C15 C14 C13 122.1(6) . . ?
C49 C50 C51 122.8(5) . . ?
C81 C76 C69 118.5(5) . . ?
C81 C76 C77 119.6(6) . . ?
C77 C76 C69 121.8(5) . . ?
C22 C23 C24 118.1(5) . . ?
C63 C56 C47 112.6(4) . . ?
C57 C56 C63 111.6(4) . . ?
C57 C56 C47 110.8(4) . . ?
C67 C68 C63 121.9(6) . . ?
C46 C47 C56 120.6(4) . . ?
C48 C47 C56 120.0(4) . . ?
C48 C47 C46 119.4(4) . . ?
C75 C70 C69 123.4(5) . . ?
C75 C70 C71 117.8(5) . . ?
C71 C70 C69 118.7(4) . . ?
C23 C22 F4 118.5(5) . . ?
C23 C22 C21 123.2(5) . . ?
C21 C22 F4 118.2(6) . . ?
C30 C31 C32 122.1(5) . . ?
C14 C13 C12 119.7(5) . . ?
C18 C13 C12 122.7(4) . . ?
C18 C13 C14 117.6(5) . . ?
C13 C18 C17 121.4(5) . . ?
C58 C57 C56 119.4(5) . . ?
C58 C57 C62 115.9(5) . . ?
C62 C57 C56 124.8(5) . . ?
C51 C46 N3 117.5(4) . . ?
C47 C46 N3 122.7(4) . . ?
C47 C46 C51 119.7(4) . . ?
C15 C16 F3 119.8(5) . . ?
C15 C16 C17 123.0(5) . . ?
C17 C16 F3 117.2(6) . . ?
C39 C40 C41 117.5(5) . . ?
C34 C35 C30 121.1(5) . . ?
C32 C33 F1 117.2(6) . . ?
C34 C33 F1 119.0(5) . . ?
C34 C33 C32 123.7(5) . . ?
C22 C21 C20 118.3(5) . . ?
C70 C75 C74 121.3(6) . . ?
C47 C48 C49 122.4(5) . . ?
C33 C32 C31 116.8(5) . . ?
C57 C58 C59 123.4(6) . . ?
C33 C34 C35 118.1(5) . . ?
C76 C81 C80 120.1(6) . . ?
C78 C77 C76 120.7(6) . . ?
C66 C67 C68 118.6(5) . . ?
C16 C17 C18 117.9(6) . . ?
C79 C80 C81 118.3(6) . . ?
F7 C66 C65 117.3(6) . . ?
C67 C66 F7 119.6(6) . . ?
C67 C66 C65 123.1(6) . . ?
C59 C60 F8 117.7(7) . . ?
C61 C60 F8 119.3(7) . . ?
C61 C60 C59 122.9(6) . . ?
C72 C71 C70 121.2(5) . . ?
C63 C64 C65 123.1(5) . . ?
F6 C79 C80 118.6(7) . . ?
C78 C79 F6 118.1(7) . . ?
C78 C79 C80 123.3(6) . . ?
C73 C74 C75 118.3(6) . . ?
C66 C65 C64 116.7(5) . . ?
C73 C72 C71 118.7(6) . . ?
C79 C78 C77 118.0(6) . . ?
C57 C62 C61 121.9(6) . . ?
C74 C73 F5 118.6(6) . . ?
C74 C73 C72 122.7(6) . . ?
C72 C73 F5 118.7(7) . . ?
C60 C59 C58 116.9(7) . . ?
C49 C52 C53 112.2(5) . . ?
C49 C52 C54 108.0(5) . . ?
C53 C52 C54 107.9(5) . . ?
C55 C52 C49 111.6(5) . . ?
C55 C52 C53 107.6(6) . . ?
C55 C52 C54 109.3(7) . . ?
C60 C61 C62 118.9(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 424.4 83.5 ?
2 0.020 -0.034 0.378 50.9 3.2 ?
3 -0.020 0.034 0.622 50.9 3.2 ?
4 0.000 0.500 0.500 424.4 83.5 ?
5 -0.020 0.466 0.122 50.9 3.2 ?
6 0.020 0.534 0.878 50.9 3.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
