# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_check_a
_database_code_depnum_ccdc_archive 'CCDC 2338622'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Fe N13, 2(Cl), 3(C H4 O), 1.333(O), 0.97[H2O]'
_chemical_formula_sum            'C36 H46.94 Cl2 Fe N13 O5.30'
_chemical_formula_weight         873.40
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.213(6)
_cell_length_b                   16.294(3)
_cell_length_c                   20.582(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.69(3)
_cell_angle_gamma                90
_cell_volume                     8313(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3651
_exptl_crystal_recrystallization_method 'Vapour DIffusion of Diethyl ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52375
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.703
_diffrn_reflns_theta_min         1.496
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  MX1
_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                8241
_reflns_number_total             8488
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.061
_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)+(0.0866P)²+21.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O4-C4
 1.4 with sigma of 0.02
 O5D-C5D
 1.4 with sigma of 0.02
 C5-O5
 1.4 with sigma of 0.02
 O5-C5 \\sim C5D-O5D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5D) = Uanis(C5)
4. Rigid body (RIGU) restrains
 O4, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5D, C5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5D)=Sof(H5DA)=Sof(C5D)=Sof(H5DB)=Sof(H5DC)=Sof(H5DD)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(C5)=Sof(H5D)=Sof(H5E)=Sof(H5F)=FVAR(1)
 Fixed Sof: O2(0.333333)
6.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C1C(H1CA,H1CB), C2B(H2BA,H2BB), C1B(H1BA,H1BB), C2C(H2CA,
 H2CB), C1A(H1AA,H1AB)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6A(H6A), C3B(H3B), C3C(H3C), C3A(H3A), C11B(H11B), C6C(H6C),
 C8A(H8A), C10B(H10B), C5C(H5C), C5B(H5B), C8C(H8C), C7B(H7B), C5A(H5A),
 C7C(H7C), C7A(H7A), C10A(H10A), C8B(H8B), C10C(H10C), C11A(H11A), C11C(H11C)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C5(H5D,H5E,H5F), C5D(H5DB,H5DC,H5DD)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1), O5(H5), O5D(H5DA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.80488(2) 0.51451(2) 0.90607(2) 0.01818(11) Uani 1 1 d . . . . .
Cl1 Cl 0.67600(2) 0.39645(4) 0.95748(4) 0.02918(15) Uani 1 1 d . . . . .
Cl2 Cl 0.63000(3) 0.65490(5) 0.83588(4) 0.04263(18) Uani 1 1 d . . . . .
N1B N 0.86407(7) 0.45710(12) 1.01216(11) 0.0209(4) Uani 1 1 d . . . . .
N2B N 0.76636(7) 0.41199(12) 0.88889(11) 0.0201(4) Uani 1 1 d . . . . .
N3B N 0.72119(8) 0.29750(12) 0.86080(12) 0.0215(4) Uani 1 1 d . . . . .
N1C N 0.82350(7) 0.47083(11) 0.83776(12) 0.0204(4) Uani 1 1 d . . . . .
N3C N 0.67504(8) 0.61790(12) 0.67534(12) 0.0213(4) Uani 1 1 d . . . . .
N2A N 0.78435(8) 0.57057(12) 0.96761(11) 0.0216(4) Uani 1 1 d . . . . .
N2C N 0.74354(7) 0.56060(11) 0.79490(11) 0.0201(4) Uani 1 1 d . . . . .
N1A N 0.84659(7) 0.61746(12) 0.93562(12) 0.0215(4) Uani 1 1 d . . . . .
N3A N 0.76298(8) 0.62625(12) 1.04024(13) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.93727(8) 0.51284(13) 0.98029(13) 0.0275(4) Uani 1 1 d . . . . .
N4B N 0.59547(9) 0.12294(14) 0.73474(14) 0.0307(5) Uani 1 1 d . . . . .
N4C N 0.53011(9) 0.74742(15) 0.49707(14) 0.0358(5) Uani 1 1 d . . . . .
N4A N 0.69413(11) 0.66404(15) 1.15650(15) 0.0375(5) Uani 1 1 d . . . . .
C4B C 0.79879(9) 0.35684(14) 0.95524(14) 0.0218(4) Uani 1 1 d . . . . .
C6B C 0.71995(9) 0.37505(14) 0.83323(14) 0.0210(4) Uani 1 1 d . . . . .
H6B H 0.689862 0.398483 0.781402 0.025 Uiso 1 1 calc R U . . .
C4A C 0.81052(10) 0.64590(14) 0.99987(15) 0.0249(5) Uani 1 1 d . . . . .
C9C C 0.62574(9) 0.66097(14) 0.61519(14) 0.0231(4) Uani 1 1 d . . . . .
C9B C 0.67843(9) 0.23936(14) 0.81833(14) 0.0224(4) Uani 1 1 d . . . . .
C6A C 0.75576(9) 0.56048(14) 0.99217(14) 0.0231(4) Uani 1 1 d . . . . .
H6A H 0.733388 0.514489 0.978686 0.028 Uiso 1 1 calc R U . . .
C3B C 0.85225(9) 0.38569(14) 1.02288(14) 0.0227(4) Uani 1 1 d . . . . .
H3B H 0.877262 0.354089 1.072323 0.027 Uiso 1 1 calc R U . . .
C3C C 0.79250(9) 0.49362(14) 0.75983(14) 0.0215(4) Uani 1 1 d . . . . .
H3C H 0.798570 0.477006 0.722257 0.026 Uiso 1 1 calc R U . . .
C3A C 0.84357(10) 0.66982(14) 0.97917(14) 0.0247(5) Uani 1 1 d . . . . .
H3A H 0.862018 0.720899 0.996423 0.030 Uiso 1 1 calc R U . . .
C11B C 0.64472(10) 0.10551(16) 0.80651(16) 0.0296(5) Uani 1 1 d . . . . .
H11B H 0.650885 0.051689 0.828800 0.035 Uiso 1 1 calc R U . . .
C4C C 0.74817(9) 0.54578(14) 0.73345(13) 0.0210(4) Uani 1 1 d . . . . .
C6C C 0.69906(9) 0.60320(13) 0.75844(14) 0.0213(4) Uani 1 1 d . . . . .
H6C H 0.685446 0.621247 0.785545 0.026 Uiso 1 1 calc R U . . .
C8A C 0.69193(11) 0.59897(16) 1.04865(16) 0.0306(5) Uani 1 1 d . . . . .
H8A H 0.674053 0.563184 1.001376 0.037 Uiso 1 1 calc R U . . .
C2A C 0.88016(9) 0.63985(15) 0.91309(15) 0.0245(5) Uani 1 1 d . . . . .
H2AA H 0.883760 0.700304 0.914673 0.029 Uiso 1 1 calc R U . . .
H2AB H 0.862272 0.621316 0.854783 0.029 Uiso 1 1 calc R U . . .
C1C C 0.92139(9) 0.46327(16) 0.91019(15) 0.0269(5) Uani 1 1 d . . . . .
H1CA H 0.950594 0.423535 0.930053 0.032 Uiso 1 1 calc R U . . .
H1CB H 0.917480 0.499102 0.867726 0.032 Uiso 1 1 calc R U . . .
C10B C 0.68755(10) 0.16049(15) 0.85084(15) 0.0265(5) Uani 1 1 d . . . . .
H10B H 0.721847 0.144774 0.901540 0.032 Uiso 1 1 calc R U . . .
C2B C 0.91862(9) 0.48813(14) 1.07930(14) 0.0248(5) Uani 1 1 d . . . . .
H2BA H 0.933835 0.459598 1.132821 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.916728 0.547447 1.087576 0.030 Uiso 1 1 calc R U . . .
C1B C 0.95596(9) 0.47502(15) 1.05807(15) 0.0272(5) Uani 1 1 d . . . . .
H1BA H 0.992060 0.497266 1.104785 0.033 Uiso 1 1 calc R U . . .
H1BB H 0.959998 0.415329 1.054579 0.033 Uiso 1 1 calc R U . . .
C5C C 0.70633(9) 0.58140(14) 0.65932(14) 0.0226(4) Uani 1 1 d . . . . .
H5C H 0.700013 0.581155 0.607486 0.027 Uiso 1 1 calc R U . . .
C2C C 0.86841(9) 0.41557(15) 0.86699(15) 0.0238(4) Uani 1 1 d . . . . .
H2CA H 0.859811 0.384754 0.818255 0.029 Uiso 1 1 calc R U . . .
H2CB H 0.873071 0.375410 0.907307 0.029 Uiso 1 1 calc R U . . .
C9A C 0.73923(11) 0.63837(15) 1.07881(15) 0.0273(5) Uani 1 1 d . . . . .
C1A C 0.93660(9) 0.60087(15) 0.97394(16) 0.0278(5) Uani 1 1 d . . . . .
H1AA H 0.957300 0.616504 0.955408 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.955478 0.624431 1.030875 0.033 Uiso 1 1 calc R U . . .
O4 O 0.60915(11) 0.4620(2) 0.6704(2) 0.0762(9) Uani 1 1 d D . . . .
H4 H 0.606733 0.480459 0.706017 0.114 Uiso 1 1 calc R U . . .
C5B C 0.77121(9) 0.28605(15) 0.93860(14) 0.0240(4) Uani 1 1 d . . . . .
H5B H 0.783790 0.238615 0.973322 0.029 Uiso 1 1 calc R U . . .
C8C C 0.59542(10) 0.69034(17) 0.63609(16) 0.0312(5) Uani 1 1 d . . . . .
H8C H 0.606481 0.681696 0.690803 0.037 Uiso 1 1 calc R U . . .
C7B C 0.58803(10) 0.19938(17) 0.70569(16) 0.0312(5) Uani 1 1 d . . . . .
H7B H 0.553282 0.213553 0.655049 0.037 Uiso 1 1 calc R U . . .
C5A C 0.79758(11) 0.68065(15) 1.04503(16) 0.0286(5) Uani 1 1 d . . . . .
H5A H 0.809863 0.731769 1.073848 0.034 Uiso 1 1 calc R U . . .
C7C C 0.54832(11) 0.73286(18) 0.57497(17) 0.0350(6) Uani 1 1 d . . . . .
H7C H 0.527664 0.752947 0.589799 0.042 Uiso 1 1 calc R U . . .
C7A C 0.67143(12) 0.61363(17) 1.09009(18) 0.0344(6) Uani 1 1 d . . . . .
H7A H 0.639185 0.586082 1.069977 0.041 Uiso 1 1 calc R U . . .
C10A C 0.76406(12) 0.69122(16) 1.14792(17) 0.0324(5) Uani 1 1 d . . . . .
H10A H 0.796500 0.719195 1.169703 0.039 Uiso 1 1 calc R U . . .
C8B C 0.62767(10) 0.25948(16) 0.74452(15) 0.0275(5) Uani 1 1 d . . . . .
H8B H 0.620174 0.312995 0.721096 0.033 Uiso 1 1 calc R U . . .
C10C C 0.60812(11) 0.67527(19) 0.53480(16) 0.0355(6) Uani 1 1 d . . . . .
H10C H 0.628118 0.656350 0.518379 0.043 Uiso 1 1 calc R U . . .
C11A C 0.73964(13) 0.70139(17) 1.18360(18) 0.0368(6) Uani 1 1 d . . . . .
H11A H 0.756422 0.737381 1.230535 0.044 Uiso 1 1 calc R U . . .
C11C C 0.56017(12) 0.7183(2) 0.47893(18) 0.0422(7) Uani 1 1 d . . . . .
H11C H 0.547964 0.727501 0.423588 0.051 Uiso 1 1 calc R U . . .
C4 C 0.55750(17) 0.4562(4) 0.5914(3) 0.0819(14) Uani 1 1 d D . . . .
H4A H 0.556268 0.488130 0.549821 0.123 Uiso 1 1 calc R U . . .
H4B H 0.530804 0.477923 0.595358 0.123 Uiso 1 1 calc R U . . .
H4C H 0.549314 0.398624 0.573766 0.123 Uiso 1 1 calc R U . . .
O3 O 0.59482(16) 0.4784(2) 0.7833(2) 0.0868(10) Uiso 1 1 d . . . . .
O1 O 0.55587(15) 0.6951(2) 0.8808(3) 0.0919(12) Uani 1 1 d . . . . .
H1 H 0.550801 0.729421 0.905583 0.138 Uiso 1 1 calc R U . . .
C1 C 0.52979(17) 0.6234(3) 0.8697(3) 0.0705(11) Uani 1 1 d . . . . .
H1A H 0.497742 0.617779 0.810123 0.106 Uiso 1 1 calc R U . . .
H1B H 0.518886 0.624317 0.904540 0.106 Uiso 1 1 calc R U . . .
H1C H 0.554075 0.576951 0.886390 0.106 Uiso 1 1 calc R U . . .
O5 O 0.9920(2) 0.6559(3) 1.3279(3) 0.0584(15) Uani 0.554(7) 1 d D . P A 1
H5 H 1.005797 0.692756 1.318476 0.088 Uiso 0.554(7) 1 calc R U P A 1
C5 C 0.9406(6) 0.639(2) 1.2547(13) 0.080(4) Uani 0.554(7) 1 d D . P A 1
H5D H 0.937914 0.652855 1.205815 0.120 Uiso 0.554(7) 1 calc R U P A 1
H5E H 0.914497 0.671567 1.253336 0.120 Uiso 0.554(7) 1 calc R U P A 1
H5F H 0.932940 0.580463 1.253047 0.120 Uiso 0.554(7) 1 calc R U P A 1
O5D O 0.8960(4) 0.6591(6) 1.2431(6) 0.091(3) Uani 0.446(7) 1 d D . P A 2
H5DA H 0.867092 0.632321 1.213532 0.136 Uiso 0.446(7) 1 calc R U P A 2
C5D C 0.9328(8) 0.623(3) 1.2393(18) 0.080(4) Uani 0.446(7) 1 d D . P A 2
H5DB H 0.914260 0.583810 1.192119 0.120 Uiso 0.446(7) 1 calc R U P A 2
H5DC H 0.959806 0.593371 1.292231 0.120 Uiso 0.446(7) 1 calc R U P A 2
H5DD H 0.950726 0.664805 1.230925 0.120 Uiso 0.446(7) 1 calc R U P A 2
O2 O 0.5097(7) 0.3869(9) 0.7401(12) 0.136(6) Uiso 0.3333 1 d . . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1B 1.990(2) . ?
Fe1 N2B 1.974(2) . ?
Fe1 N1C 1.9797(19) . ?
Fe1 N2A 1.9867(19) . ?
Fe1 N2C 1.982(2) . ?
Fe1 N1A 1.986(2) . ?
N1B C3B 1.286(3) . ?
N1B C2B 1.467(3) . ?
N2B C4B 1.393(3) . ?
N2B C6B 1.312(3) . ?
N3B C6B 1.375(3) . ?
N3B C9B 1.422(3) . ?
N3B C5B 1.378(3) . ?
N1C C3C 1.289(3) . ?
N1C C2C 1.468(3) . ?
N3C C9C 1.427(3) . ?
N3C C6C 1.375(3) . ?
N3C C5C 1.379(3) . ?
N2A C4A 1.394(3) . ?
N2A C6A 1.314(3) . ?
N2C C4C 1.386(3) . ?
N2C C6C 1.313(3) . ?
N1A C3A 1.285(3) . ?
N1A C2A 1.469(3) . ?
N3A C6A 1.374(3) . ?
N3A C9A 1.425(3) . ?
N3A C5A 1.377(3) . ?
N1 C1C 1.433(3) . ?
N1 C1B 1.440(3) . ?
N1 C1A 1.439(3) . ?
N4B C11B 1.337(4) . ?
N4B C7B 1.335(4) . ?
N4C C7C 1.330(4) . ?
N4C C11C 1.329(4) . ?
N4A C7A 1.342(4) . ?
N4A C11A 1.336(4) . ?
C4B C3B 1.436(3) . ?
C4B C5B 1.360(3) . ?
C6B H6B 0.9500 . ?
C4A C3A 1.430(3) . ?
C4A C5A 1.361(3) . ?
C9C C8C 1.380(3) . ?
C9C C10C 1.384(3) . ?
C9B C10B 1.391(3) . ?
C9B C8B 1.384(3) . ?
C6A H6A 0.9500 . ?
C3B H3B 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.437(3) . ?
C3A H3A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C10B 1.390(3) . ?
C4C C5C 1.362(3) . ?
C6C H6C 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A C7A 1.393(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.539(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.539(3) . ?
C10B H10B 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.535(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C5C H5C 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C9A C10A 1.397(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O4 H4 0.8400 . ?
O4 C4 1.402(5) . ?
C5B H5B 0.9500 . ?
C8C H8C 0.9500 . ?
C8C C7C 1.388(3) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.387(4) . ?
C5A H5A 0.9500 . ?
C7C H7C 0.9500 . ?
C7A H7A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(4) . ?
C8B H8B 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.389(4) . ?
C11A H11A 0.9500 . ?
C11C H11C 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1 1.369(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C5 1.379(13) . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
O5D H5DA 0.8400 . ?
O5D C5D 1.372(15) . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D H5DD 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2B Fe1 N1B 81.42(8) . . ?
N2B Fe1 N1C 90.55(8) . . ?
N2B Fe1 N2A 94.36(8) . . ?
N2B Fe1 N2C 93.71(8) . . ?
N2B Fe1 N1A 174.06(7) . . ?
N1C Fe1 N1B 95.61(8) . . ?
N1C Fe1 N2A 173.36(8) . . ?
N1C Fe1 N2C 81.22(8) . . ?
N1C Fe1 N1A 93.95(8) . . ?
N2A Fe1 N1B 89.56(8) . . ?
N2C Fe1 N1B 174.20(8) . . ?
N2C Fe1 N2A 93.97(8) . . ?
N2C Fe1 N1A 90.81(8) . . ?
N1A Fe1 N1B 94.26(8) . . ?
N1A Fe1 N2A 81.48(8) . . ?
C3B N1B Fe1 115.61(16) . . ?
C3B N1B C2B 117.26(19) . . ?
C2B N1B Fe1 127.12(15) . . ?
C4B N2B Fe1 112.22(15) . . ?
C6B N2B Fe1 141.26(16) . . ?
C6B N2B C4B 106.44(19) . . ?
C6B N3B C9B 126.67(19) . . ?
C6B N3B C5B 107.94(19) . . ?
C5B N3B C9B 125.4(2) . . ?
C3C N1C Fe1 115.78(15) . . ?
C3C N1C C2C 117.65(19) . . ?
C2C N1C Fe1 126.57(15) . . ?
C6C N3C C9C 126.52(19) . . ?
C6C N3C C5C 107.79(18) . . ?
C5C N3C C9C 125.66(19) . . ?
C4A N2A Fe1 111.23(15) . . ?
C6A N2A Fe1 142.06(17) . . ?
C6A N2A C4A 106.63(19) . . ?
C4C N2C Fe1 112.23(14) . . ?
C6C N2C Fe1 141.21(16) . . ?
C6C N2C C4C 106.53(18) . . ?
C3A N1A Fe1 115.89(16) . . ?
C3A N1A C2A 117.0(2) . . ?
C2A N1A Fe1 127.10(15) . . ?
C6A N3A C9A 127.2(2) . . ?
C6A N3A C5A 108.10(19) . . ?
C5A N3A C9A 124.7(2) . . ?
C1C N1 C1B 120.3(2) . . ?
C1C N1 C1A 119.7(2) . . ?
C1B N1 C1A 119.9(2) . . ?
C7B N4B C11B 116.1(2) . . ?
C11C N4C C7C 115.8(2) . . ?
C11A N4A C7A 116.3(2) . . ?
N2B C4B C3B 115.0(2) . . ?
C5B C4B N2B 109.9(2) . . ?
C5B C4B C3B 135.1(2) . . ?
N2B C6B N3B 110.16(19) . . ?
N2B C6B H6B 124.9 . . ?
N3B C6B H6B 124.9 . . ?
N2A C4A C3A 115.9(2) . . ?
C5A C4A N2A 109.6(2) . . ?
C5A C4A C3A 134.5(2) . . ?
C8C C9C N3C 121.2(2) . . ?
C8C C9C C10C 118.9(2) . . ?
C10C C9C N3C 120.0(2) . . ?
C10B C9B N3B 119.7(2) . . ?
C8B C9B N3B 121.2(2) . . ?
C8B C9B C10B 119.0(2) . . ?
N2A C6A N3A 110.0(2) . . ?
N2A C6A H6A 125.0 . . ?
N3A C6A H6A 125.0 . . ?
N1B C3B C4B 115.6(2) . . ?
N1B C3B H3B 122.2 . . ?
C4B C3B H3B 122.2 . . ?
N1C C3C H3C 122.2 . . ?
N1C C3C C4C 115.7(2) . . ?
C4C C3C H3C 122.2 . . ?
N1A C3A C4A 115.4(2) . . ?
N1A C3A H3A 122.3 . . ?
C4A C3A H3A 122.3 . . ?
N4B C11B H11B 117.7 . . ?
N4B C11B C10B 124.7(2) . . ?
C10B C11B H11B 117.7 . . ?
N2C C4C C3C 114.72(19) . . ?
C5C C4C N2C 109.98(19) . . ?
C5C C4C C3C 135.1(2) . . ?
N3C C6C H6C 124.9 . . ?
N2C C6C N3C 110.16(19) . . ?
N2C C6C H6C 124.9 . . ?
C9A C8A H8A 121.2 . . ?
C9A C8A C7A 117.6(3) . . ?
C7A C8A H8A 121.2 . . ?
N1A C2A H2AA 109.3 . . ?
N1A C2A H2AB 109.3 . . ?
N1A C2A C1A 111.46(18) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
N1 C1C H1CA 108.6 . . ?
N1 C1C H1CB 108.6 . . ?
N1 C1C C2C 114.7(2) . . ?
H1CA C1C H1CB 107.6 . . ?
C2C C1C H1CA 108.6 . . ?
C2C C1C H1CB 108.6 . . ?
C9B C10B H10B 121.2 . . ?
C11B C10B C9B 117.6(2) . . ?
C11B C10B H10B 121.2 . . ?
N1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
N1B C2B C1B 111.65(19) . . ?
H2BA C2B H2BB 108.0 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
N1 C1B C2B 114.2(2) . . ?
N1 C1B H1BA 108.7 . . ?
N1 C1B H1BB 108.7 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
N3C C5C H5C 127.2 . . ?
C4C C5C N3C 105.51(19) . . ?
C4C C5C H5C 127.2 . . ?
N1C C2C C1C 111.47(19) . . ?
N1C C2C H2CA 109.3 . . ?
N1C C2C H2CB 109.3 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 108.0 . . ?
C8A C9A N3A 121.0(2) . . ?
C8A C9A C10A 119.6(2) . . ?
C10A C9A N3A 119.4(2) . . ?
N1 C1A C2A 115.3(2) . . ?
N1 C1A H1AA 108.5 . . ?
N1 C1A H1AB 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C4 O4 H4 109.5 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.6(2) . . ?
C4B C5B H5B 127.2 . . ?
C9C C8C H8C 120.9 . . ?
C9C C8C C7C 118.2(2) . . ?
C7C C8C H8C 120.9 . . ?
N4B C7B H7B 117.8 . . ?
N4B C7B C8B 124.4(2) . . ?
C8B C7B H7B 117.8 . . ?
N3A C5A H5A 127.2 . . ?
C4A C5A N3A 105.7(2) . . ?
C4A C5A H5A 127.2 . . ?
N4C C7C C8C 124.5(2) . . ?
N4C C7C H7C 117.7 . . ?
C8C C7C H7C 117.7 . . ?
N4A C7A C8A 124.4(3) . . ?
N4A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
C9A C10A H10A 121.2 . . ?
C11A C10A C9A 117.6(3) . . ?
C11A C10A H10A 121.2 . . ?
C9B C8B C7B 118.2(2) . . ?
C9B C8B H8B 120.9 . . ?
C7B C8B H8B 120.9 . . ?
C9C C10C H10C 121.1 . . ?
C9C C10C C11C 117.7(2) . . ?
C11C C10C H10C 121.1 . . ?
N4A C11A C10A 124.5(3) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
N4C C11C C10C 124.9(3) . . ?
N4C C11C H11C 117.5 . . ?
C10C C11C H11C 117.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 O5 H5 109.5 . . ?
O5 C5 H5D 109.5 . . ?
O5 C5 H5E 109.5 . . ?
O5 C5 H5F 109.5 . . ?
H5D C5 H5E 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C5D O5D H5DA 109.5 . . ?
O5D C5D H5DB 109.5 . . ?
O5D C5D H5DC 109.5 . . ?
O5D C5D H5DD 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
H5DB C5D H5DD 109.5 . . ?
H5DC C5D H5DD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1B C3B C4B 2.2(3) . . . . ?
Fe1 N1B C2B C1B -82.7(2) . . . . ?
Fe1 N2B C4B C3B 1.7(2) . . . . ?
Fe1 N2B C4B C5B -177.29(15) . . . . ?
Fe1 N2B C6B N3B 175.71(17) . . . . ?
Fe1 N1C C3C C4C -1.5(3) . . . . ?
Fe1 N1C C2C C1C -83.6(2) . . . . ?
Fe1 N2A C4A C3A 3.3(2) . . . . ?
Fe1 N2A C4A C5A -177.04(16) . . . . ?
Fe1 N2A C6A N3A 175.65(18) . . . . ?
Fe1 N2C C4C C3C 6.2(2) . . . . ?
Fe1 N2C C4C C5C -177.55(16) . . . . ?
Fe1 N2C C6C N3C 177.01(18) . . . . ?
Fe1 N1A C3A C4A 0.0(3) . . . . ?
Fe1 N1A C2A C1A -82.0(2) . . . . ?
N1B C2B C1B N1 58.0(3) . . . . ?
N2B C4B C3B N1B -2.7(3) . . . . ?
N2B C4B C5B N3B 0.3(3) . . . . ?
N3B C9B C10B C11B -179.2(2) . . . . ?
N3B C9B C8B C7B 179.0(2) . . . . ?
N1C C3C C4C N2C -3.2(3) . . . . ?
N1C C3C C4C C5C -178.2(3) . . . . ?
N3C C9C C8C C7C 179.0(2) . . . . ?
N3C C9C C10C C11C -179.3(3) . . . . ?
N2A C4A C3A N1A -2.3(3) . . . . ?
N2A C4A C5A N3A -0.2(3) . . . . ?
N2C C4C C5C N3C -0.8(3) . . . . ?
N1A C2A C1A N1 56.8(3) . . . . ?
N3A C9A C10A C11A 180.0(2) . . . . ?
N1 C1C C2C N1C 56.9(3) . . . . ?
N4B C11B C10B C9B 0.3(4) . . . . ?
N4B C7B C8B C9B 0.0(4) . . . . ?
C4B N2B C6B N3B -0.4(2) . . . . ?
C6B N2B C4B C3B 179.11(19) . . . . ?
C6B N2B C4B C5B 0.1(3) . . . . ?
C6B N3B C9B C10B 174.1(2) . . . . ?
C6B N3B C9B C8B -5.4(3) . . . . ?
C6B N3B C5B C4B -0.5(2) . . . . ?
C4A N2A C6A N3A -0.8(2) . . . . ?
C9C N3C C6C N2C 178.9(2) . . . . ?
C9C N3C C5C C4C -178.2(2) . . . . ?
C9C C8C C7C N4C 0.1(5) . . . . ?
C9C C10C C11C N4C 0.6(5) . . . . ?
C9B N3B C6B N2B 179.27(19) . . . . ?
C9B N3B C5B C4B -179.2(2) . . . . ?
C6A N2A C4A C3A -179.0(2) . . . . ?
C6A N2A C4A C5A 0.6(3) . . . . ?
C6A N3A C9A C8A -22.8(4) . . . . ?
C6A N3A C9A C10A 157.5(2) . . . . ?
C6A N3A C5A C4A -0.3(3) . . . . ?
C3B N1B C2B C1B 98.8(2) . . . . ?
C3B C4B C5B N3B -178.5(2) . . . . ?
C3C N1C C2C C1C 96.6(2) . . . . ?
C3C C4C C5C N3C 174.4(3) . . . . ?
C3A N1A C2A C1A 98.1(2) . . . . ?
C3A C4A C5A N3A 179.3(3) . . . . ?
C11B N4B C7B C8B 0.6(4) . . . . ?
C4C N2C C6C N3C -1.1(2) . . . . ?
C6C N3C C9C C8C -2.6(4) . . . . ?
C6C N3C C9C C10C 176.1(2) . . . . ?
C6C N3C C5C C4C 0.1(3) . . . . ?
C6C N2C C4C C3C -175.07(19) . . . . ?
C6C N2C C4C C5C 1.2(3) . . . . ?
C8A C9A C10A C11A 0.2(4) . . . . ?
C2A N1A C3A C4A 179.98(19) . . . . ?
C1C N1 C1B C2B -113.8(2) . . . . ?
C1C N1 C1A C2A 69.5(3) . . . . ?
C10B C9B C8B C7B -0.5(3) . . . . ?
C2B N1B C3B C4B -179.06(19) . . . . ?
C1B N1 C1C C2C 70.4(3) . . . . ?
C1B N1 C1A C2A -113.0(2) . . . . ?
C5C N3C C9C C8C 175.3(2) . . . . ?
C5C N3C C9C C10C -5.9(4) . . . . ?
C5C N3C C6C N2C 0.7(3) . . . . ?
C2C N1C C3C C4C 178.27(19) . . . . ?
C9A N3A C6A N2A -179.8(2) . . . . ?
C9A N3A C5A C4A -179.9(2) . . . . ?
C9A C8A C7A N4A 0.8(4) . . . . ?
C9A C10A C11A N4A 0.1(4) . . . . ?
C1A N1 C1C C2C -112.1(2) . . . . ?
C1A N1 C1B C2B 68.8(3) . . . . ?
C5B N3B C6B N2B 0.6(2) . . . . ?
C5B N3B C9B C10B -7.4(3) . . . . ?
C5B N3B C9B C8B 173.0(2) . . . . ?
C5B C4B C3B N1B 176.0(3) . . . . ?
C8C C9C C10C C11C -0.5(4) . . . . ?
C7B N4B C11B C10B -0.7(4) . . . . ?
C5A N3A C6A N2A 0.7(3) . . . . ?
C5A N3A C9A C8A 156.7(2) . . . . ?
C5A N3A C9A C10A -23.0(3) . . . . ?
C5A C4A C3A N1A 178.2(3) . . . . ?
C7C N4C C11C C10C -0.4(5) . . . . ?
C7A N4A C11A C10A 0.0(4) . . . . ?
C7A C8A C9A N3A 179.6(2) . . . . ?
C7A C8A C9A C10A -0.7(4) . . . . ?
C8B C9B C10B C11B 0.4(3) . . . . ?
C10C C9C C8C C7C 0.2(4) . . . . ?
C11A N4A C7A C8A -0.5(4) . . . . ?
C11C N4C C7C C8C 0.0(5) . . . . ?

_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 0.298 0.250 58.2 20.0 '1.94 H2O'
2 0.000 0.702 0.750 58.2 20.0 '1.94 H2O'
3 0.500 0.202 0.750 58.2 20.0 '1.94 H2O'
4 0.500 0.798 0.250 58.2 20.0 '1.94 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT306_check_a             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
;
_vrf_PLAT430_check_a             
;
PROBLEM: Short Inter D...A Contact  O3       ..O2       .       2.72 Ang.  
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
Hydrogen bonding associated with these atoms has not been modelled.
;
_vrf_PLAT975_check_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From O2      .       1.59 eA-3  
RESPONSE:  Residual density at this position arises due to thermal disorder
in solvent molecules.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_check_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2338624'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Fe N13, 2(Cl), 2(C H4 O), O, C O, 1.3[H2O]'
_chemical_formula_sum            'C36 H43.60 Cl2 Fe N13 O5.30'
_chemical_formula_weight         869.99
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.341(7)
_cell_length_b                   16.381(3)
_cell_length_c                   20.675(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.70(3)
_cell_angle_gamma                90
_cell_volume                     8427(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_recrystallization_method 'Vapour Diffusion of Diethyl Ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53513
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_device_type  MX1
_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                8272
_reflns_number_total             8626
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.037
_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)+(0.0822P)²+12.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N4A-C7A = N4A-C11A
 1.3 with sigma of 0.02
 C11A-C10A = C10A-C9A = C8A-C9A = C7A-C8A
 1.4 with sigma of 0.02
 N4C-C11C = N4C-C7C
 1.3 with sigma of 0.02
 C7C-C8C = C8C-C9C = C10C-C9C = C11C-C10C
 1.4 with sigma of 0.02
 N4B-C11B = N4B-C7B
 1.3 with sigma of 0.02
 C11B-C10B = C10B-C9B = C8B-C9B = C7B-C8B
 1.4 with sigma of 0.02
 O5-C5
 1.4 with sigma of 0.02
 O5D-C5D
 1.4 with sigma of 0.02
 C1-O1
 1.4 with sigma of 0.02
 O4-C4
 1.4 with sigma of 0.01
 N4A-C9A
 2.8 with sigma of 0.04
 C10A-C7A
 2.7 with sigma of 0.04
 C8A-C11A
 2.7 with sigma of 0.04
 N4C-C9C
 2.8 with sigma of 0.04
 C10C-C7C
 2.7 with sigma of 0.04
 C11C-C8C
 2.7 with sigma of 0.04
 N4B-C9B
 2.8 with sigma of 0.04
 C8B-C11B
 2.7 with sigma of 0.04
 C10B-C7B
 2.7 with sigma of 0.04
 C5-O5 \\sim C5D-O5D
 with sigma of 0.02
3. Restrained planarity
 N4A, C9A, C8A, C10A, C7A, C11A
 with sigma of 0.1
 N4C, C9C, C8C, C7C, C10C, C11C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C5) = Uiso(C5D)
5. Rigid body (RIGU) restrains
 N4A, C9A, C8A, C10A, C7A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4C, C9C, C8C, C7C, C10C, C11C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5D, O5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C5D)=Sof(O5D)=1-FVAR(1)
 Sof(C5)=Sof(O5)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C1B(H1BA,H1BB), C2C(H2CA,H2CB), C2A(H2AA,H2AB), C1A(H1AA,
 H1AB), C1C(H1CA,H1CB)
7.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C3C(H3C), C3B(H3B), C5C(H5C), C6C(H6C), C3A(H3A), C5B(H5B),
 C6A(H6A), C10B(H10B), C8A(H8A), C11B(H11B), C8C(H8C), C7C(H7C), C5A(H5A),
 C8B(H8B), C10A(H10A), C7A(H7A), C11A(H11A), C10C(H10C), C7B(H7B), C11C(H11C)
7.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C)
7.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.19517(2) 0.48513(2) 0.29609(2) 0.02620(10) Uani 1 1 d . . . . .
Cl1 Cl 0.32343(2) 0.60484(3) 0.60499(4) 0.04296(14) Uani 1 1 d . . . . .
Cl2 Cl 0.36937(3) 0.34177(5) 0.57464(4) 0.05752(18) Uani 1 1 d . . . . .
N3C N 0.32484(7) 0.38127(10) 0.32494(10) 0.0305(3) Uani 1 1 d . . . . .
N2A N 0.21620(7) 0.42968(10) 0.39951(10) 0.0304(3) Uani 1 1 d . . . . .
N1C N 0.17650(7) 0.52742(10) 0.19019(10) 0.0301(3) Uani 1 1 d . . . . .
N3B N 0.27884(7) 0.70175(10) 0.41773(10) 0.0314(3) Uani 1 1 d . . . . .
N1B N 0.13619(7) 0.54328(11) 0.28391(10) 0.0314(3) Uani 1 1 d . . . . .
N2C N 0.25668(6) 0.43880(10) 0.30772(10) 0.0280(3) Uani 1 1 d . . . . .
N1A N 0.15386(7) 0.38172(10) 0.24351(10) 0.0317(3) Uani 1 1 d . . . . .
N2B N 0.23374(6) 0.58803(10) 0.35552(10) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.06381(8) 0.48540(12) 0.10797(13) 0.0404(4) Uani 1 1 d . . . . .
N3A N 0.23750(7) 0.37476(11) 0.51457(11) 0.0347(4) Uani 1 1 d . . . . .
N4B N 0.40446(8) 0.87433(14) 0.54385(13) 0.0476(5) Uani 1 1 d D . . . .
N4C N 0.46843(9) 0.25109(15) 0.43516(14) 0.0529(5) Uani 1 1 d D . . . .
N4A N 0.30523(10) 0.33791(13) 0.76687(13) 0.0517(5) Uani 1 1 d D . . . .
C6B C 0.27995(8) 0.62469(12) 0.39261(12) 0.0302(4) Uani 1 1 d . . . . .
H6B H 0.309917 0.601333 0.400923 0.036 Uiso 1 1 calc R U . . .
C3C C 0.20761(8) 0.50450(13) 0.17489(12) 0.0317(4) Uani 1 1 d . . . . .
H3C H 0.201596 0.520652 0.125346 0.038 Uiso 1 1 calc R U . . .
C9C C 0.37361(8) 0.33789(12) 0.36274(13) 0.0332(4) Uani 1 1 d D . . . .
C3B C 0.14824(8) 0.61423(13) 0.31816(13) 0.0339(4) Uani 1 1 d . . . . .
H3B H 0.123497 0.645828 0.317873 0.041 Uiso 1 1 calc R U . . .
C5C C 0.29351(8) 0.41749(13) 0.24660(13) 0.0330(4) Uani 1 1 d . . . . .
H5C H 0.299699 0.417539 0.207448 0.040 Uiso 1 1 calc R U . . .
C4C C 0.25191(8) 0.45310(12) 0.23712(12) 0.0301(4) Uani 1 1 d . . . . .
C4B C 0.20139(8) 0.64271(12) 0.35681(13) 0.0317(4) Uani 1 1 d . . . . .
C6C C 0.30099(8) 0.39642(12) 0.35992(12) 0.0302(4) Uani 1 1 d . . . . .
H6C H 0.314628 0.378730 0.414114 0.036 Uiso 1 1 calc R U . . .
C9B C 0.32154(8) 0.75924(13) 0.46094(12) 0.0330(4) Uani 1 1 d D . . . .
C9A C 0.26099(9) 0.36311(13) 0.60010(13) 0.0363(4) Uani 1 1 d D . . . .
C3A C 0.15756(8) 0.32983(13) 0.29357(13) 0.0351(4) Uani 1 1 d . . . . .
H3A H 0.139628 0.278645 0.274689 0.042 Uiso 1 1 calc R U . . .
C4A C 0.19065(8) 0.35458(12) 0.38000(13) 0.0340(4) Uani 1 1 d . . . . .
C5B C 0.22904(8) 0.71314(13) 0.39552(13) 0.0345(4) Uani 1 1 d . . . . .
H5B H 0.216544 0.760288 0.405171 0.041 Uiso 1 1 calc R U . . .
C6A C 0.24439(8) 0.44012(12) 0.48067(12) 0.0320(4) Uani 1 1 d . . . . .
H6A H 0.266377 0.486195 0.511506 0.038 Uiso 1 1 calc R U . . .
C2B C 0.08176(9) 0.51217(14) 0.24225(15) 0.0384(5) Uani 1 1 d . . . . .
H2BA H 0.066405 0.540993 0.264717 0.046 Uiso 1 1 calc R U . . .
H2BB H 0.083731 0.453311 0.254809 0.046 Uiso 1 1 calc R U . . .
C10B C 0.31284(9) 0.83737(14) 0.47610(14) 0.0402(5) Uani 1 1 d D . . . .
H10B H 0.278743 0.853036 0.458579 0.048 Uiso 1 1 calc R U . . .
C1B C 0.04495(9) 0.52437(15) 0.14688(15) 0.0403(5) Uani 1 1 d . . . . .
H1BA H 0.008839 0.502780 0.121351 0.048 Uiso 1 1 calc R U . . .
H1BB H 0.041220 0.583604 0.134800 0.048 Uiso 1 1 calc R U . . .
C8A C 0.30776(10) 0.40215(14) 0.66415(14) 0.0416(5) Uani 1 1 d D . . . .
H8A H 0.325674 0.437706 0.652851 0.050 Uiso 1 1 calc R U . . .
C2C C 0.13153(8) 0.58169(13) 0.12939(13) 0.0366(4) Uani 1 1 d . . . . .
H2CA H 0.139782 0.611735 0.097301 0.044 Uiso 1 1 calc R U . . .
H2CB H 0.126879 0.622180 0.159853 0.044 Uiso 1 1 calc R U . . .
C2A C 0.12009(9) 0.35923(13) 0.15424(13) 0.0373(4) Uani 1 1 d . . . . .
H2AA H 0.116577 0.299078 0.148791 0.045 Uiso 1 1 calc R U . . .
H2AB H 0.137592 0.377697 0.131287 0.045 Uiso 1 1 calc R U . . .
C11B C 0.35550(10) 0.89178(15) 0.51763(15) 0.0454(5) Uani 1 1 d D . . . .
H11B H 0.349517 0.945129 0.528170 0.055 Uiso 1 1 calc R U . . .
C1A C 0.06388(9) 0.39785(14) 0.10312(14) 0.0419(5) Uani 1 1 d . . . . .
H1AA H 0.042760 0.381910 0.043452 0.050 Uiso 1 1 calc R U . . .
H1AB H 0.045500 0.375039 0.123196 0.050 Uiso 1 1 calc R U . . .
C8C C 0.40396(10) 0.30914(16) 0.44394(15) 0.0452(5) Uani 1 1 d D . . . .
H8C H 0.393343 0.318594 0.476819 0.054 Uiso 1 1 calc R U . . .
C7C C 0.45041(10) 0.26606(17) 0.47624(17) 0.0512(6) Uani 1 1 d D . . . .
H7C H 0.470855 0.245768 0.531987 0.061 Uiso 1 1 calc R U . . .
C1C C 0.07898(9) 0.53353(15) 0.06805(13) 0.0399(5) Uani 1 1 d . . . . .
H1CA H 0.049634 0.572468 0.029046 0.048 Uiso 1 1 calc R U . . .
H1CB H 0.082895 0.496966 0.034130 0.048 Uiso 1 1 calc R U . . .
C5A C 0.20341(9) 0.32008(13) 0.45063(14) 0.0376(4) Uani 1 1 d . . . . .
H5A H 0.191372 0.269075 0.454979 0.045 Uiso 1 1 calc R U . . .
C8B C 0.37187(9) 0.73928(15) 0.48791(15) 0.0419(5) Uani 1 1 d D . . . .
H8B H 0.379156 0.686265 0.478746 0.050 Uiso 1 1 calc R U . . .
C10A C 0.23595(11) 0.31088(15) 0.61911(16) 0.0448(5) Uani 1 1 d D . . . .
H10A H 0.203545 0.283303 0.576091 0.054 Uiso 1 1 calc R U . . .
C7A C 0.32800(11) 0.38782(16) 0.74623(15) 0.0481(6) Uani 1 1 d D . . . .
H7A H 0.360068 0.415282 0.790461 0.058 Uiso 1 1 calc R U . . .
C11A C 0.26024(12) 0.30079(16) 0.70343(16) 0.0514(6) Uani 1 1 d D . . . .
H11A H 0.243526 0.264840 0.716647 0.062 Uiso 1 1 calc R U . . .
C10C C 0.39078(10) 0.32249(18) 0.31761(16) 0.0507(6) Uani 1 1 d D . . . .
H10C H 0.370770 0.340857 0.261286 0.061 Uiso 1 1 calc R U . . .
C7B C 0.41150(10) 0.79888(16) 0.52878(16) 0.0483(6) Uani 1 1 d D . . . .
H7B H 0.446053 0.784778 0.547266 0.058 Uiso 1 1 calc R U . . .
C11C C 0.43817(11) 0.2793(2) 0.35728(18) 0.0603(7) Uani 1 1 d D . . . .
H11C H 0.449939 0.269195 0.326081 0.072 Uiso 1 1 calc R U . . .
O4 O 0.39153(10) 0.5378(2) 0.4524(2) 0.0990(9) Uani 1 1 d D . . . .
H4 H 0.393721 0.520526 0.492729 0.149 Uiso 1 1 calc R U . . .
C4 C 0.44231(18) 0.5460(4) 0.4776(3) 0.1186(18) Uani 1 1 d D . . . .
H4A H 0.444950 0.514157 0.440223 0.178 Uiso 1 1 calc R U . . .
H4B H 0.468836 0.525920 0.535353 0.178 Uiso 1 1 calc R U . . .
H4C H 0.449321 0.603622 0.475236 0.178 Uiso 1 1 calc R U . . .
O3 O 0.40230(15) 0.5196(2) 0.5893(2) 0.1122(10) Uiso 1 1 d . . . . .
O1 O 0.44071(17) 0.3067(3) 0.7705(2) 0.1327(14) Uani 1 1 d D . . . .
H1 H 0.437454 0.299429 0.727252 0.199 Uiso 1 1 calc R U . . .
C1 C 0.4703(2) 0.3744(4) 0.8109(3) 0.1182(18) Uani 1 1 d D . . . .
H1A H 0.450318 0.422559 0.776364 0.177 Uiso 1 1 calc R U . . .
H1B H 0.504214 0.370560 0.820897 0.177 Uiso 1 1 calc R U . . .
H1C H 0.477860 0.379240 0.864834 0.177 Uiso 1 1 calc R U . . .
C5 C 0.0554(4) 0.3587(6) 0.3602(7) 0.0789(14) Uiso 0.440(6) 1 d D . P A 1
O5 O 0.0088(4) 0.3444(6) 0.3417(6) 0.129(3) Uiso 0.440(6) 1 d D . P A 1
C5D C 0.0726(3) 0.3892(5) 0.3855(5) 0.0789(14) Uiso 0.560(6) 1 d D . P A 2
O5D O 0.1004(3) 0.3400(4) 0.4472(4) 0.112(2) Uiso 0.560(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2A 2.0004(17) . ?
Fe1 N1C 1.9873(17) . ?
Fe1 N1B 1.9989(17) . ?
Fe1 N2C 1.9951(16) . ?
Fe1 N1A 1.9951(18) . ?
Fe1 N2B 1.9872(17) . ?
N3C C9C 1.424(2) . ?
N3C C5C 1.380(3) . ?
N3C C6C 1.376(2) . ?
N2A C4A 1.390(3) . ?
N2A C6A 1.312(3) . ?
N1C C3C 1.288(3) . ?
N1C C2C 1.466(3) . ?
N3B C6B 1.374(3) . ?
N3B C9B 1.420(3) . ?
N3B C5B 1.377(3) . ?
N1B C3B 1.285(3) . ?
N1B C2B 1.471(3) . ?
N2C C4C 1.386(2) . ?
N2C C6C 1.313(2) . ?
N1A C3A 1.284(3) . ?
N1A C2A 1.470(3) . ?
N2B C6B 1.311(3) . ?
N2B C4B 1.390(2) . ?
N1 C1B 1.433(3) . ?
N1 C1A 1.438(3) . ?
N1 C1C 1.435(3) . ?
N3A C9A 1.423(3) . ?
N3A C6A 1.374(3) . ?
N3A C5A 1.380(3) . ?
N4B C11B 1.336(3) . ?
N4B C7B 1.329(4) . ?
N4C C7C 1.324(3) . ?
N4C C11C 1.323(4) . ?
N4A C7A 1.339(3) . ?
N4A C11A 1.330(4) . ?
C6B H6B 0.9500 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.436(3) . ?
C9C C8C 1.378(3) . ?
C9C C10C 1.380(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.434(3) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.361(3) . ?
C4B C5B 1.363(3) . ?
C6C H6C 0.9500 . ?
C9B C10B 1.389(3) . ?
C9B C8B 1.381(3) . ?
C9A C8A 1.375(3) . ?
C9A C10A 1.396(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.435(3) . ?
C4A C5A 1.361(3) . ?
C5B H5B 0.9500 . ?
C6A H6A 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.532(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.386(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.394(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C1C 1.538(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.539(3) . ?
C11B H11B 0.9500 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C8C H8C 0.9500 . ?
C8C C7C 1.385(3) . ?
C7C H7C 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C5A H5A 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.388(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(3) . ?
C7A H7A 0.9500 . ?
C11A H11A 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.384(3) . ?
C7B H7B 0.9500 . ?
C11C H11C 0.9500 . ?
O4 H4 0.8400 . ?
O4 C4 1.376(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C1 1.349(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 O5 1.319(10) . ?
C5D O5D 1.273(8) . ?

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
N1C Fe1 N2A 172.97(7) . . ?
N1C Fe1 N1B 95.82(7) . . ?
N1C Fe1 N2C 80.97(7) . . ?
N1C Fe1 N1A 93.97(7) . . ?
N1B Fe1 N2A 89.80(7) . . ?
N2C Fe1 N2A 93.81(7) . . ?
N2C Fe1 N1B 173.88(7) . . ?
N2C Fe1 N1A 90.67(7) . . ?
N1A Fe1 N2A 81.31(7) . . ?
N1A Fe1 N1B 94.77(7) . . ?
N2B Fe1 N2A 94.23(7) . . ?
N2B Fe1 N1C 90.83(7) . . ?
N2B Fe1 N1B 81.10(7) . . ?
N2B Fe1 N2C 93.69(7) . . ?
N2B Fe1 N1A 173.97(7) . . ?
C5C N3C C9C 125.72(17) . . ?
C6C N3C C9C 126.71(17) . . ?
C6C N3C C5C 107.55(16) . . ?
C4A N2A Fe1 111.00(13) . . ?
C6A N2A Fe1 142.36(15) . . ?
C6A N2A C4A 106.56(17) . . ?
C3C N1C Fe1 115.70(14) . . ?
C3C N1C C2C 117.95(17) . . ?
C2C N1C Fe1 126.34(14) . . ?
C6B N3B C9B 126.69(17) . . ?
C6B N3B C5B 107.81(17) . . ?
C5B N3B C9B 125.48(18) . . ?
C3B N1B Fe1 115.61(14) . . ?
C3B N1B C2B 117.68(18) . . ?
C2B N1B Fe1 126.69(14) . . ?
C4C N2C Fe1 112.16(13) . . ?
C6C N2C Fe1 141.33(13) . . ?
C6C N2C C4C 106.48(16) . . ?
C3A N1A Fe1 115.95(14) . . ?
C3A N1A C2A 117.26(18) . . ?
C2A N1A Fe1 126.79(14) . . ?
C6B N2B Fe1 141.36(14) . . ?
C6B N2B C4B 106.52(17) . . ?
C4B N2B Fe1 112.06(13) . . ?
C1B N1 C1A 120.2(2) . . ?
C1B N1 C1C 120.17(19) . . ?
C1C N1 C1A 119.4(2) . . ?
C6A N3A C9A 127.37(18) . . ?
C6A N3A C5A 107.93(17) . . ?
C5A N3A C9A 124.70(18) . . ?
C7B N4B C11B 116.1(2) . . ?
C11C N4C C7C 115.4(2) . . ?
C11A N4A C7A 116.3(2) . . ?
N3B C6B H6B 124.9 . . ?
N2B C6B N3B 110.29(17) . . ?
N2B C6B H6B 124.9 . . ?
N1C C3C H3C 122.0 . . ?
N1C C3C C4C 116.07(18) . . ?
C4C C3C H3C 122.0 . . ?
C8C C9C N3C 121.09(19) . . ?
C8C C9C C10C 118.7(2) . . ?
C10C C9C N3C 120.20(19) . . ?
N1B C3B H3B 122.1 . . ?
N1B C3B C4B 115.80(18) . . ?
C4B C3B H3B 122.1 . . ?
N3C C5C H5C 127.2 . . ?
C4C C5C N3C 105.69(17) . . ?
C4C C5C H5C 127.2 . . ?
N2C C4C C3C 114.75(17) . . ?
C5C C4C N2C 109.95(17) . . ?
C5C C4C C3C 135.17(18) . . ?
N2B C4B C3B 115.37(18) . . ?
C5B C4B N2B 109.71(17) . . ?
C5B C4B C3B 134.91(19) . . ?
N3C C6C H6C 124.8 . . ?
N2C C6C N3C 110.32(17) . . ?
N2C C6C H6C 124.8 . . ?
C10B C9B N3B 119.84(19) . . ?
C8B C9B N3B 121.2(2) . . ?
C8B C9B C10B 118.9(2) . . ?
C8A C9A N3A 121.3(2) . . ?
C8A C9A C10A 119.5(2) . . ?
C10A C9A N3A 119.1(2) . . ?
N1A C3A H3A 122.3 . . ?
N1A C3A C4A 115.33(19) . . ?
C4A C3A H3A 122.3 . . ?
N2A C4A C3A 116.33(18) . . ?
C5A C4A N2A 109.85(18) . . ?
C5A C4A C3A 133.8(2) . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.67(18) . . ?
C4B C5B H5B 127.2 . . ?
N2A C6A N3A 110.14(18) . . ?
N2A C6A H6A 124.9 . . ?
N3A C6A H6A 124.9 . . ?
N1B C2B H2BA 109.4 . . ?
N1B C2B H2BB 109.4 . . ?
N1B C2B C1B 111.35(18) . . ?
H2BA C2B H2BB 108.0 . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
C9B C10B H10B 121.1 . . ?
C11B C10B C9B 117.9(2) . . ?
C11B C10B H10B 121.1 . . ?
N1 C1B C2B 113.90(18) . . ?
N1 C1B H1BA 108.8 . . ?
N1 C1B H1BB 108.8 . . ?
C2B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C9A C8A H8A 121.1 . . ?
C9A C8A C7A 117.8(2) . . ?
C7A C8A H8A 121.1 . . ?
N1C C2C H2CA 109.4 . . ?
N1C C2C H2CB 109.4 . . ?
N1C C2C C1C 111.37(18) . . ?
H2CA C2C H2CB 108.0 . . ?
C1C C2C H2CA 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
N1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
N1A C2A C1A 111.32(17) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
N4B C11B C10B 124.5(2) . . ?
N4B C11B H11B 117.8 . . ?
C10B C11B H11B 117.8 . . ?
N1 C1A C2A 114.57(18) . . ?
N1 C1A H1AA 108.6 . . ?
N1 C1A H1AB 108.6 . . ?
C2A C1A H1AA 108.6 . . ?
C2A C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.6 . . ?
C9C C8C H8C 121.0 . . ?
C9C C8C C7C 118.1(2) . . ?
C7C C8C H8C 121.0 . . ?
N4C C7C C8C 124.8(2) . . ?
N4C C7C H7C 117.6 . . ?
C8C C7C H7C 117.6 . . ?
N1 C1C C2C 114.27(18) . . ?
N1 C1C H1CA 108.7 . . ?
N1 C1C H1CB 108.7 . . ?
C2C C1C H1CA 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
N3A C5A H5A 127.2 . . ?
C4A C5A N3A 105.52(19) . . ?
C4A C5A H5A 127.2 . . ?
C9B C8B H8B 121.0 . . ?
C9B C8B C7B 118.1(2) . . ?
C7B C8B H8B 121.0 . . ?
C9A C10A H10A 121.3 . . ?
C11A C10A C9A 117.5(2) . . ?
C11A C10A H10A 121.3 . . ?
N4A C7A C8A 124.4(3) . . ?
N4A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
N4A C11A C10A 124.6(2) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
C9C C10C H10C 121.2 . . ?
C9C C10C C11C 117.7(2) . . ?
C11C C10C H10C 121.2 . . ?
N4B C7B C8B 124.5(2) . . ?
N4B C7B H7B 117.7 . . ?
C8B C7B H7B 117.7 . . ?
N4C C11C C10C 125.3(2) . . ?
N4C C11C H11C 117.3 . . ?
C10C C11C H11C 117.3 . . ?
C4 O4 H4 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 O1 H1 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2A C4A C3A 3.1(2) . . . . ?
Fe1 N2A C4A C5A -176.84(14) . . . . ?
Fe1 N2A C6A N3A 175.35(16) . . . . ?
Fe1 N1C C3C C4C -1.2(2) . . . . ?
Fe1 N1C C2C C1C -83.2(2) . . . . ?
Fe1 N1B C3B C4B 2.6(2) . . . . ?
Fe1 N1B C2B C1B -82.4(2) . . . . ?
Fe1 N2C C4C C3C 6.1(2) . . . . ?
Fe1 N2C C4C C5C -177.45(14) . . . . ?
Fe1 N2C C6C N3C 176.73(15) . . . . ?
Fe1 N1A C3A C4A 0.5(2) . . . . ?
Fe1 N1A C2A C1A -81.8(2) . . . . ?
Fe1 N2B C6B N3B 176.39(15) . . . . ?
Fe1 N2B C4B C3B 1.7(2) . . . . ?
Fe1 N2B C4B C5B -177.85(14) . . . . ?
N3C C9C C8C C7C 178.8(2) . . . . ?
N3C C9C C10C C11C -179.3(3) . . . . ?
N3C C5C C4C N2C -0.6(2) . . . . ?
N3C C5C C4C C3C 174.8(2) . . . . ?
N2A C4A C5A N3A -0.2(2) . . . . ?
N1C C3C C4C N2C -3.3(3) . . . . ?
N1C C3C C4C C5C -178.6(2) . . . . ?
N1C C2C C1C N1 57.2(2) . . . . ?
N3B C9B C10B C11B -179.26(19) . . . . ?
N3B C9B C8B C7B 179.2(2) . . . . ?
N1B C3B C4B N2B -2.9(3) . . . . ?
N1B C3B C4B C5B 176.5(2) . . . . ?
N1B C2B C1B N1 58.6(3) . . . . ?
N1A C3A C4A N2A -2.4(3) . . . . ?
N1A C3A C4A C5A 177.5(2) . . . . ?
N1A C2A C1A N1 57.5(3) . . . . ?
N2B C4B C5B N3B 0.4(2) . . . . ?
N3A C9A C8A C7A 179.6(2) . . . . ?
N3A C9A C10A C11A 179.7(2) . . . . ?
C6B N3B C9B C10B 174.8(2) . . . . ?
C6B N3B C9B C8B -4.7(3) . . . . ?
C6B N3B C5B C4B -0.6(2) . . . . ?
C6B N2B C4B C3B 179.49(17) . . . . ?
C6B N2B C4B C5B -0.1(2) . . . . ?
C3C N1C C2C C1C 97.1(2) . . . . ?
C9C N3C C5C C4C -178.71(19) . . . . ?
C9C N3C C6C N2C 179.39(18) . . . . ?
C9C C8C C7C N4C 0.9(4) . . . . ?
C9C C10C C11C N4C 0.4(5) . . . . ?
C3B N1B C2B C1B 99.4(2) . . . . ?
C3B C4B C5B N3B -179.0(2) . . . . ?
C5C N3C C9C C8C 175.2(2) . . . . ?
C5C N3C C9C C10C -6.1(3) . . . . ?
C5C N3C C6C N2C 0.7(2) . . . . ?
C4C N2C C6C N3C -1.1(2) . . . . ?
C4B N2B C6B N3B -0.3(2) . . . . ?
C6C N3C C9C C8C -3.3(3) . . . . ?
C6C N3C C9C C10C 175.4(2) . . . . ?
C6C N3C C5C C4C 0.0(2) . . . . ?
C6C N2C C4C C3C -175.41(17) . . . . ?
C6C N2C C4C C5C 1.1(2) . . . . ?
C9B N3B C6B N2B 179.03(17) . . . . ?
C9B N3B C5B C4B -179.07(18) . . . . ?
C9B C10B C11B N4B 0.3(4) . . . . ?
C9B C8B C7B N4B -0.1(4) . . . . ?
C9A N3A C6A N2A -179.78(18) . . . . ?
C9A N3A C5A C4A -179.81(19) . . . . ?
C9A C8A C7A N4A 0.7(4) . . . . ?
C9A C10A C11A N4A 0.7(4) . . . . ?
C3A N1A C2A C1A 98.3(2) . . . . ?
C3A C4A C5A N3A 179.9(2) . . . . ?
C4A N2A C6A N3A -0.8(2) . . . . ?
C5B N3B C6B N2B 0.6(2) . . . . ?
C5B N3B C9B C10B -7.0(3) . . . . ?
C5B N3B C9B C8B 173.5(2) . . . . ?
C6A N2A C4A C3A -179.43(18) . . . . ?
C6A N2A C4A C5A 0.6(2) . . . . ?
C6A N3A C9A C8A -23.2(3) . . . . ?
C6A N3A C9A C10A 156.8(2) . . . . ?
C6A N3A C5A C4A -0.3(2) . . . . ?
C2B N1B C3B C4B -179.00(18) . . . . ?
C10B C9B C8B C7B -0.3(3) . . . . ?
C1B N1 C1A C2A -114.7(2) . . . . ?
C1B N1 C1C C2C 71.1(3) . . . . ?
C8A C9A C10A C11A -0.2(3) . . . . ?
C2C N1C C3C C4C 178.46(18) . . . . ?
C2A N1A C3A C4A -179.61(18) . . . . ?
C11B N4B C7B C8B 0.6(4) . . . . ?
C1A N1 C1B C2B 69.3(3) . . . . ?
C1A N1 C1C C2C -113.5(2) . . . . ?
C8C C9C C10C C11C -0.6(4) . . . . ?
C7C N4C C11C C10C 0.4(5) . . . . ?
C1C N1 C1B C2B -115.3(2) . . . . ?
C1C N1 C1A C2A 69.9(3) . . . . ?
C5A N3A C9A C8A 156.2(2) . . . . ?
C5A N3A C9A C10A -23.7(3) . . . . ?
C5A N3A C6A N2A 0.7(2) . . . . ?
C8B C9B C10B C11B 0.2(3) . . . . ?
C10A C9A C8A C7A -0.4(3) . . . . ?
C7A N4A C11A C10A -0.4(4) . . . . ?
C11A N4A C7A C8A -0.4(4) . . . . ?
C10C C9C C8C C7C 0.0(4) . . . . ?
C7B N4B C11B C10B -0.7(4) . . . . ?
C11C N4C C7C C8C -1.1(5) . . . . ?

_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 -0.184 0.250 143.3 40.4 '2.6 H2O'
2 0.000 0.184 0.750 143.3 40.3 '2.6 H2O'
3 0.500 0.316 0.250 143.3 40.4 '2.6 H2O'
4 0.500 0.684 0.750 143.3 40.3 '2.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_check_a             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_check_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2338626'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Fe N13, 2(Cl), 2(C H4 O), 1.5(O), C O, 0.8[H2O]'
_chemical_formula_sum            'C36 H42.60 Cl2 Fe N13 O5.30'
_chemical_formula_weight         868.98
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.168(6)
_cell_length_b                   16.288(3)
_cell_length_c                   20.562(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.70(3)
_cell_angle_gamma                90
_cell_volume                     8289(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_recrystallization_method 'Vapour Diffusion'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51901
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'Australian Synchrotron MX1 Beamline'
_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                7491
_reflns_number_total             8539
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.038
_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)+(0.1094P)²+18.7559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C5-O5
 1.4 with sigma of 0.01
 O4-C4
 1.4 with sigma of 0.02
 C1-O1
 1.4 with sigma of 0.02
 C5D-O5D
 1.4 with sigma of 0.01
 O5-C5 \\sim C5D-O5D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C5D)
4. Rigid body (RIGU) restrains
 O4, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5D, C5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5D, O5D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(H5DC)=Sof(O5D)=Sof(H5DD)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(C5)=Sof(H5D)=Sof(H5E)=Sof(H5F)=FVAR(1)
 Fixed Sof: O2(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2C(H2CA,H2CB), C2A(H2AA,H2AB), C1C(H1CA,H1CB), C1A(H1AA,
 H1AB), C2B(H2BA,H2BB)
6.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6C(H6C), C6A(H6A), C3B(H3B), C11B(H11B), C5C(H5C), C3A(H3A),
 C3C(H3C), C5B(H5B), C10B(H10B), C5A(H5A), C8A(H8A), C7C(H7C), C8C(H8C),
 C7B(H7B), C7A(H7A), C10C(H10C), C10A(H10A), C8B(H8B), C11A(H11A), C11C(H11C)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5D,H5E,H5F), C5D(H5DA,H5DB,H5DC)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5), O5D(H5DD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.80502(2) 0.51438(2) 0.40659(2) 0.02727(13) Uani 1 1 d . . . . .
N1C N 0.82351(9) 0.47077(13) 0.33837(15) 0.0297(5) Uani 1 1 d . . . . .
N2B N 0.76640(9) 0.41170(14) 0.38929(14) 0.0290(5) Uani 1 1 d . . . . .
N3C N 0.67498(9) 0.61761(14) 0.17572(15) 0.0307(5) Uani 1 1 d . . . . .
N2C N 0.74346(9) 0.56031(13) 0.29529(14) 0.0291(5) Uani 1 1 d . . . . .
N1B N 0.86423(9) 0.45707(14) 0.51280(15) 0.0304(5) Uani 1 1 d . . . . .
N3B N 0.72130(9) 0.29720(14) 0.36120(15) 0.0298(5) Uani 1 1 d . . . . .
N2A N 0.78464(9) 0.57060(14) 0.46821(14) 0.0301(5) Uani 1 1 d . . . . .
N1A N 0.84687(9) 0.61737(14) 0.43602(15) 0.0304(5) Uani 1 1 d . . . . .
N3A N 0.76311(10) 0.62665(14) 0.54090(15) 0.0333(5) Uani 1 1 d . . . . .
N1 N 0.93739(10) 0.51254(15) 0.48060(17) 0.0364(5) Uani 1 1 d . . . . .
N4B N 0.59535(10) 0.12238(16) 0.23504(17) 0.0391(6) Uani 1 1 d . . . . .
N4A N 0.69411(13) 0.66487(16) 0.65711(18) 0.0449(6) Uani 1 1 d . . . . .
N4C N 0.52951(11) 0.74697(18) -0.00310(17) 0.0439(6) Uani 1 1 d . . . . .
C4B C 0.79901(11) 0.35666(16) 0.45588(18) 0.0308(6) Uani 1 1 d . . . . .
C6B C 0.72002(11) 0.37502(16) 0.33359(17) 0.0294(5) Uani 1 1 d . . . . .
H6B H 0.689900 0.398545 0.281749 0.035 Uiso 1 1 calc R U . . .
C4A C 0.81093(12) 0.64606(17) 0.50069(18) 0.0339(6) Uani 1 1 d . . . . .
C9B C 0.67843(11) 0.23893(17) 0.31857(18) 0.0305(5) Uani 1 1 d . . . . .
C9C C 0.62530(11) 0.66063(16) 0.11525(18) 0.0314(6) Uani 1 1 d . . . . .
C6C C 0.69888(11) 0.60280(16) 0.25860(18) 0.0305(5) Uani 1 1 d . . . . .
H6C H 0.685145 0.620725 0.285612 0.037 Uiso 1 1 calc R U . . .
C4C C 0.74808(11) 0.54558(16) 0.23396(17) 0.0297(5) Uani 1 1 d . . . . .
C6A C 0.75597(12) 0.56081(17) 0.49280(18) 0.0319(6) Uani 1 1 d . . . . .
H6A H 0.733528 0.514845 0.479279 0.038 Uiso 1 1 calc R U . . .
C3B C 0.85240(11) 0.38538(17) 0.52358(18) 0.0316(6) Uani 1 1 d . . . . .
H3B H 0.877410 0.353767 0.573096 0.038 Uiso 1 1 calc R U . . .
C1B C 0.95622(12) 0.47503(19) 0.55868(19) 0.0362(6) Uani 1 1 d . . . . .
H1BA H 0.992320 0.497552 0.605317 0.043 Uiso 1 1 calc R U . . .
H1BB H 0.960438 0.415323 0.555474 0.043 Uiso 1 1 calc R U . . .
C2C C 0.86849(11) 0.41524(18) 0.36733(19) 0.0331(6) Uani 1 1 d . . . . .
H2CA H 0.859743 0.384574 0.318371 0.040 Uiso 1 1 calc R U . . .
H2CB H 0.873192 0.374938 0.407621 0.040 Uiso 1 1 calc R U . . .
C2A C 0.88029(11) 0.63965(17) 0.41319(19) 0.0336(6) Uani 1 1 d . . . . .
H2AA H 0.883750 0.700137 0.414368 0.040 Uiso 1 1 calc R U . . .
H2AB H 0.862429 0.620707 0.354956 0.040 Uiso 1 1 calc R U . . .
C11B C 0.64483(13) 0.10504(18) 0.3068(2) 0.0375(6) Uani 1 1 d . . . . .
H11B H 0.651082 0.051164 0.329030 0.045 Uiso 1 1 calc R U . . .
C5C C 0.70608(11) 0.58116(16) 0.15945(18) 0.0314(6) Uani 1 1 d . . . . .
H5C H 0.699707 0.580826 0.107513 0.038 Uiso 1 1 calc R U . . .
C3A C 0.84381(12) 0.66981(17) 0.47947(18) 0.0341(6) Uani 1 1 d . . . . .
H3A H 0.862164 0.721007 0.496404 0.041 Uiso 1 1 calc R U . . .
C3C C 0.79256(12) 0.49373(17) 0.26021(18) 0.0310(6) Uani 1 1 d . . . . .
H3C H 0.798781 0.477468 0.222697 0.037 Uiso 1 1 calc R U . . .
C5B C 0.77126(11) 0.28578(17) 0.43902(18) 0.0320(6) Uani 1 1 d . . . . .
H5B H 0.783793 0.238329 0.473774 0.038 Uiso 1 1 calc R U . . .
C10B C 0.68766(12) 0.15990(17) 0.35103(19) 0.0347(6) Uani 1 1 d . . . . .
H10B H 0.722044 0.144112 0.401668 0.042 Uiso 1 1 calc R U . . .
C5A C 0.79792(13) 0.68059(17) 0.54586(19) 0.0366(6) Uani 1 1 d . . . . .
H5A H 0.810363 0.731611 0.574927 0.044 Uiso 1 1 calc R U . . .
C1C C 0.92160(12) 0.46289(19) 0.4105(2) 0.0369(6) Uani 1 1 d . . . . .
H1CA H 0.950843 0.423100 0.430536 0.044 Uiso 1 1 calc R U . . .
H1CB H 0.917718 0.498655 0.368025 0.044 Uiso 1 1 calc R U . . .
C1A C 0.93679(12) 0.60101(18) 0.4744(2) 0.0369(6) Uani 1 1 d . . . . .
H1AA H 0.957674 0.616754 0.456128 0.044 Uiso 1 1 calc R U . . .
H1AB H 0.955505 0.624545 0.531338 0.044 Uiso 1 1 calc R U . . .
C8A C 0.69217(13) 0.59968(18) 0.5494(2) 0.0386(7) Uani 1 1 d . . . . .
H8A H 0.674227 0.563970 0.501990 0.046 Uiso 1 1 calc R U . . .
C9A C 0.73930(13) 0.63876(17) 0.57939(19) 0.0359(6) Uani 1 1 d . . . . .
C2B C 0.91886(12) 0.48804(17) 0.58000(18) 0.0338(6) Uani 1 1 d . . . . .
H2BA H 0.934111 0.459407 0.633542 0.041 Uiso 1 1 calc R U . . .
H2BB H 0.916985 0.547358 0.588387 0.041 Uiso 1 1 calc R U . . .
C7C C 0.54775(13) 0.7323(2) 0.0750(2) 0.0430(7) Uani 1 1 d . . . . .
H7C H 0.527174 0.752590 0.089948 0.052 Uiso 1 1 calc R U . . .
C8C C 0.59486(13) 0.6892(2) 0.1361(2) 0.0405(7) Uani 1 1 d . . . . .
H8C H 0.605712 0.679784 0.190612 0.049 Uiso 1 1 calc R U . . .
C7B C 0.58780(12) 0.1989(2) 0.2058(2) 0.0396(7) Uani 1 1 d . . . . .
H7B H 0.552974 0.213082 0.155135 0.048 Uiso 1 1 calc R U . . .
C7A C 0.67164(14) 0.61419(19) 0.5908(2) 0.0428(7) Uani 1 1 d . . . . .
H7A H 0.639465 0.586303 0.570696 0.051 Uiso 1 1 calc R U . . .
C10C C 0.60800(13) 0.6754(2) 0.0352(2) 0.0432(7) Uani 1 1 d . . . . .
H10C H 0.628204 0.656725 0.019054 0.052 Uiso 1 1 calc R U . . .
C10A C 0.76414(14) 0.69167(18) 0.6484(2) 0.0406(7) Uani 1 1 d . . . . .
H10A H 0.796672 0.719495 0.670211 0.049 Uiso 1 1 calc R U . . .
C8B C 0.62766(12) 0.25881(19) 0.24473(19) 0.0361(6) Uani 1 1 d . . . . .
H8B H 0.620209 0.312281 0.221168 0.043 Uiso 1 1 calc R U . . .
C11A C 0.73988(15) 0.70224(19) 0.6841(2) 0.0441(7) Uani 1 1 d . . . . .
H11A H 0.756733 0.738442 0.730956 0.053 Uiso 1 1 calc R U . . .
C11C C 0.56001(14) 0.7186(2) -0.0209(2) 0.0500(8) Uani 1 1 d . . . . .
H11C H 0.548134 0.728510 -0.075987 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67592(3) 0.39681(4) 0.45770(5) 0.03715(18) Uani 1 1 d . . . . .
Cl2 Cl 0.62976(3) 0.65455(6) 0.33647(5) 0.0481(2) Uani 1 1 d . . . . .
O4 O 0.60940(11) 0.46159(19) 0.1720(2) 0.0699(8) Uani 1 1 d D . . . .
H4 H 0.606267 0.477983 0.207381 0.105 Uiso 1 1 calc R U . . .
C4 C 0.55808(18) 0.4554(4) 0.0922(3) 0.0774(13) Uani 1 1 d D . . . .
H4A H 0.556652 0.489974 0.051777 0.116 Uiso 1 1 calc R U . . .
H4B H 0.530635 0.473819 0.095873 0.116 Uiso 1 1 calc R U . . .
H4C H 0.551097 0.398186 0.073175 0.116 Uiso 1 1 calc R U . . .
O3 O 0.59230(16) 0.4776(2) 0.2844(2) 0.0853(10) Uiso 1 1 d . . . . .
C1 C 0.5294(2) 0.6190(3) 0.3700(3) 0.0767(13) Uiso 1 1 d D . . . .
O1 O 0.55431(17) 0.6936(3) 0.3806(3) 0.0930(11) Uiso 1 1 d D . . . .
O5 O 0.9920(2) 0.6565(3) 0.8280(3) 0.0700(19) Uani 0.560(8) 1 d D . P A 1
H5 H 1.000662 0.699578 0.816695 0.105 Uiso 0.560(8) 1 calc R U P A 1
C5 C 0.9396(4) 0.6327(18) 0.7572(8) 0.090(3) Uani 0.560(8) 1 d D . P A 1
H5D H 0.931363 0.655035 0.705798 0.135 Uiso 0.560(8) 1 calc R U P A 1
H5E H 0.913463 0.653919 0.762693 0.135 Uiso 0.560(8) 1 calc R U P A 1
H5F H 0.937392 0.572680 0.753643 0.135 Uiso 0.560(8) 1 calc R U P A 1
C5D C 0.9350(6) 0.633(2) 0.7374(13) 0.090(3) Uani 0.440(8) 1 d D . P A 2
H5DA H 0.917913 0.606256 0.682709 0.135 Uiso 0.440(8) 1 calc R U P A 2
H5DB H 0.958746 0.593087 0.782953 0.135 Uiso 0.440(8) 1 calc R U P A 2
H5DC H 0.956186 0.679884 0.744054 0.135 Uiso 0.440(8) 1 calc R U P A 2
O5D O 0.8951(5) 0.6587(8) 0.7409(8) 0.112(4) Uani 0.440(8) 1 d D . P A 2
H5DD H 0.874351 0.619382 0.728694 0.169 Uiso 0.440(8) 1 calc R U P A 2
O2 O 0.5076(5) 0.3843(7) 0.2346(8) 0.139(4) Uiso 0.5 1 d . . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1C 1.973(2) . ?
Fe1 N2B 1.975(2) . ?
Fe1 N2C 1.982(2) . ?
Fe1 N1B 1.989(3) . ?
Fe1 N2A 1.983(2) . ?
Fe1 N1A 1.988(2) . ?
N1C C2C 1.472(3) . ?
N1C C3C 1.292(4) . ?
N2B C4B 1.394(3) . ?
N2B C6B 1.308(4) . ?
N3C C9C 1.433(4) . ?
N3C C6C 1.371(4) . ?
N3C C5C 1.376(4) . ?
N2C C6C 1.312(3) . ?
N2C C4C 1.382(4) . ?
N1B C3B 1.291(4) . ?
N1B C2B 1.466(4) . ?
N3B C6B 1.379(3) . ?
N3B C9B 1.424(3) . ?
N3B C5B 1.376(4) . ?
N2A C4A 1.397(4) . ?
N2A C6A 1.314(4) . ?
N1A C2A 1.467(3) . ?
N1A C3A 1.284(4) . ?
N3A C6A 1.375(4) . ?
N3A C5A 1.375(4) . ?
N3A C9A 1.424(4) . ?
N1 C1B 1.441(4) . ?
N1 C1C 1.432(4) . ?
N1 C1A 1.446(4) . ?
N4B C11B 1.338(4) . ?
N4B C7B 1.336(4) . ?
N4A C7A 1.344(4) . ?
N4A C11A 1.342(5) . ?
N4C C7C 1.333(4) . ?
N4C C11C 1.330(4) . ?
C4B C3B 1.432(4) . ?
C4B C5B 1.362(4) . ?
C6B H6B 0.9500 . ?
C4A C3A 1.431(4) . ?
C4A C5A 1.360(4) . ?
C9B C10B 1.392(4) . ?
C9B C8B 1.382(4) . ?
C9C C8C 1.377(4) . ?
C9C C10C 1.380(4) . ?
C6C H6C 0.9500 . ?
C4C C5C 1.365(4) . ?
C4C C3C 1.437(4) . ?
C6A H6A 0.9500 . ?
C3B H3B 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.535(4) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C1C 1.540(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.536(4) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.387(4) . ?
C5C H5C 0.9500 . ?
C3A H3A 0.9500 . ?
C3C H3C 0.9500 . ?
C5B H5B 0.9500 . ?
C10B H10B 0.9500 . ?
C5A H5A 0.9500 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.375(5) . ?
C8A C7A 1.390(4) . ?
C9A C10A 1.396(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.391(4) . ?
C8C H8C 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C8B 1.388(4) . ?
C7A H7A 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.390(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(5) . ?
C8B H8B 0.9500 . ?
C11A H11A 0.9500 . ?
C11C H11C 0.9500 . ?
O4 H4 0.8400 . ?
O4 C4 1.402(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 O1 1.393(6) . ?
O5 H5 0.8400 . ?
O5 C5 1.407(9) . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C5D O5D 1.395(9) . ?
O5D H5DD 0.8400 . ?

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
N1C Fe1 N2B 90.44(9) . . ?
N1C Fe1 N2C 81.23(10) . . ?
N1C Fe1 N1B 95.71(10) . . ?
N1C Fe1 N2A 173.28(9) . . ?
N1C Fe1 N1A 93.85(10) . . ?
N2B Fe1 N2C 93.56(10) . . ?
N2B Fe1 N1B 81.46(10) . . ?
N2B Fe1 N2A 94.56(9) . . ?
N2B Fe1 N1A 174.24(9) . . ?
N2C Fe1 N1B 174.16(9) . . ?
N2C Fe1 N2A 93.97(9) . . ?
N2C Fe1 N1A 90.91(10) . . ?
N2A Fe1 N1B 89.47(9) . . ?
N2A Fe1 N1A 81.48(10) . . ?
N1A Fe1 N1B 94.27(10) . . ?
C2C N1C Fe1 126.77(19) . . ?
C3C N1C Fe1 115.94(19) . . ?
C3C N1C C2C 117.3(2) . . ?
C4B N2B Fe1 112.05(18) . . ?
C6B N2B Fe1 141.13(19) . . ?
C6B N2B C4B 106.7(2) . . ?
C6C N3C C9C 126.4(2) . . ?
C6C N3C C5C 108.0(2) . . ?
C5C N3C C9C 125.5(2) . . ?
C6C N2C Fe1 141.4(2) . . ?
C6C N2C C4C 106.4(2) . . ?
C4C N2C Fe1 112.19(17) . . ?
C3B N1B Fe1 115.6(2) . . ?
C3B N1B C2B 117.2(2) . . ?
C2B N1B Fe1 127.17(18) . . ?
C6B N3B C9B 126.7(2) . . ?
C5B N3B C6B 108.0(2) . . ?
C5B N3B C9B 125.3(2) . . ?
C4A N2A Fe1 111.44(18) . . ?
C6A N2A Fe1 142.1(2) . . ?
C6A N2A C4A 106.4(2) . . ?
C2A N1A Fe1 127.11(19) . . ?
C3A N1A Fe1 115.79(19) . . ?
C3A N1A C2A 117.1(2) . . ?
C6A N3A C9A 127.3(2) . . ?
C5A N3A C6A 107.8(2) . . ?
C5A N3A C9A 124.9(2) . . ?
C1B N1 C1A 119.6(3) . . ?
C1C N1 C1B 120.5(2) . . ?
C1C N1 C1A 119.8(3) . . ?
C7B N4B C11B 116.1(3) . . ?
C11A N4A C7A 115.8(3) . . ?
C11C N4C C7C 115.8(3) . . ?
N2B C4B C3B 115.3(2) . . ?
C5B C4B N2B 109.6(2) . . ?
C5B C4B C3B 135.1(3) . . ?
N2B C6B N3B 110.0(2) . . ?
N2B C6B H6B 125.0 . . ?
N3B C6B H6B 125.0 . . ?
N2A C4A C3A 115.6(2) . . ?
C5A C4A N2A 109.5(3) . . ?
C5A C4A C3A 134.9(3) . . ?
C10B C9B N3B 119.7(3) . . ?
C8B C9B N3B 121.4(3) . . ?
C8B C9B C10B 118.9(3) . . ?
C8C C9C N3C 121.1(3) . . ?
C8C C9C C10C 119.1(3) . . ?
C10C C9C N3C 119.8(3) . . ?
N3C C6C H6C 124.9 . . ?
N2C C6C N3C 110.3(2) . . ?
N2C C6C H6C 124.9 . . ?
N2C C4C C3C 114.9(2) . . ?
C5C C4C N2C 110.1(2) . . ?
C5C C4C C3C 134.8(3) . . ?
N2A C6A N3A 110.2(2) . . ?
N2A C6A H6A 124.9 . . ?
N3A C6A H6A 124.9 . . ?
N1B C3B C4B 115.5(2) . . ?
N1B C3B H3B 122.2 . . ?
C4B C3B H3B 122.2 . . ?
N1 C1B H1BA 108.7 . . ?
N1 C1B H1BB 108.7 . . ?
N1 C1B C2B 114.3(2) . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
N1C C2C H2CA 109.3 . . ?
N1C C2C H2CB 109.3 . . ?
N1C C2C C1C 111.4(2) . . ?
H2CA C2C H2CB 108.0 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
N1A C2A H2AA 109.4 . . ?
N1A C2A H2AB 109.4 . . ?
N1A C2A C1A 111.2(2) . . ?
H2AA C2A H2AB 108.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
N4B C11B H11B 117.6 . . ?
N4B C11B C10B 124.8(3) . . ?
C10B C11B H11B 117.6 . . ?
N3C C5C H5C 127.4 . . ?
C4C C5C N3C 105.2(2) . . ?
C4C C5C H5C 127.4 . . ?
N1A C3A C4A 115.6(3) . . ?
N1A C3A H3A 122.2 . . ?
C4A C3A H3A 122.2 . . ?
N1C C3C C4C 115.4(3) . . ?
N1C C3C H3C 122.3 . . ?
C4C C3C H3C 122.3 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.7(2) . . ?
C4B C5B H5B 127.2 . . ?
C9B C10B H10B 121.2 . . ?
C11B C10B C9B 117.6(3) . . ?
C11B C10B H10B 121.2 . . ?
N3A C5A H5A 127.0 . . ?
C4A C5A N3A 106.0(3) . . ?
C4A C5A H5A 127.0 . . ?
N1 C1C C2C 114.5(2) . . ?
N1 C1C H1CA 108.6 . . ?
N1 C1C H1CB 108.6 . . ?
C2C C1C H1CA 108.6 . . ?
C2C C1C H1CB 108.6 . . ?
H1CA C1C H1CB 107.6 . . ?
N1 C1A C2A 115.0(2) . . ?
N1 C1A H1AA 108.5 . . ?
N1 C1A H1AB 108.5 . . ?
C2A C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
C9A C8A H8A 121.1 . . ?
C9A C8A C7A 117.7(3) . . ?
C7A C8A H8A 121.1 . . ?
C8A C9A N3A 121.1(3) . . ?
C8A C9A C10A 119.6(3) . . ?
C10A C9A N3A 119.3(3) . . ?
N1B C2B C1B 111.7(2) . . ?
N1B C2B H2BA 109.3 . . ?
N1B C2B H2BB 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
N4C C7C H7C 117.8 . . ?
N4C C7C C8C 124.5(3) . . ?
C8C C7C H7C 117.8 . . ?
C9C C8C C7C 118.1(3) . . ?
C9C C8C H8C 121.0 . . ?
C7C C8C H8C 121.0 . . ?
N4B C7B H7B 118.0 . . ?
N4B C7B C8B 124.1(3) . . ?
C8B C7B H7B 118.0 . . ?
N4A C7A C8A 124.6(3) . . ?
N4A C7A H7A 117.7 . . ?
C8A C7A H7A 117.7 . . ?
C9C C10C H10C 121.1 . . ?
C9C C10C C11C 117.8(3) . . ?
C11C C10C H10C 121.1 . . ?
C9A C10A H10A 121.1 . . ?
C11A C10A C9A 117.8(3) . . ?
C11A C10A H10A 121.1 . . ?
C9B C8B C7B 118.5(3) . . ?
C9B C8B H8B 120.8 . . ?
C7B C8B H8B 120.8 . . ?
N4A C11A C10A 124.5(3) . . ?
N4A C11A H11A 117.7 . . ?
C10A C11A H11A 117.7 . . ?
N4C C11C C10C 124.8(3) . . ?
N4C C11C H11C 117.6 . . ?
C10C C11C H11C 117.6 . . ?
C4 O4 H4 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 H5 109.5 . . ?
O5 C5 H5D 109.5 . . ?
O5 C5 H5E 109.5 . . ?
O5 C5 H5F 109.5 . . ?
H5D C5 H5E 109.5 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
O5D C5D H5DA 109.5 . . ?
O5D C5D H5DB 109.5 . . ?
O5D C5D H5DC 109.5 . . ?
C5D O5D H5DD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1C C2C C1C -83.6(3) . . . . ?
Fe1 N1C C3C C4C -2.0(3) . . . . ?
Fe1 N2B C4B C3B 1.8(3) . . . . ?
Fe1 N2B C4B C5B -177.33(19) . . . . ?
Fe1 N2B C6B N3B 175.7(2) . . . . ?
Fe1 N2C C6C N3C 176.7(2) . . . . ?
Fe1 N2C C4C C5C -177.48(18) . . . . ?
Fe1 N2C C4C C3C 6.1(3) . . . . ?
Fe1 N1B C3B C4B 2.3(3) . . . . ?
Fe1 N1B C2B C1B -82.5(3) . . . . ?
Fe1 N2A C4A C3A 3.6(3) . . . . ?
Fe1 N2A C4A C5A -177.0(2) . . . . ?
Fe1 N2A C6A N3A 175.9(2) . . . . ?
Fe1 N1A C2A C1A -82.4(3) . . . . ?
Fe1 N1A C3A C4A 0.4(3) . . . . ?
N1C C2C C1C N1 56.6(3) . . . . ?
N2B C4B C3B N1B -2.7(4) . . . . ?
N2B C4B C5B N3B 0.3(3) . . . . ?
N3C C9C C8C C7C 178.4(3) . . . . ?
N3C C9C C10C C11C -178.9(3) . . . . ?
N2C C4C C5C N3C -0.6(3) . . . . ?
N2C C4C C3C N1C -2.8(4) . . . . ?
N3B C9B C10B C11B -179.3(2) . . . . ?
N3B C9B C8B C7B 179.3(3) . . . . ?
N2A C4A C3A N1A -2.7(4) . . . . ?
N2A C4A C5A N3A -0.4(3) . . . . ?
N1A C2A C1A N1 57.3(3) . . . . ?
N3A C9A C10A C11A 179.8(3) . . . . ?
N1 C1B C2B N1B 57.6(3) . . . . ?
N4B C11B C10B C9B 0.2(5) . . . . ?
N4B C7B C8B C9B -0.2(5) . . . . ?
N4C C7C C8C C9C 0.9(5) . . . . ?
C4B N2B C6B N3B -0.5(3) . . . . ?
C6B N2B C4B C3B 179.2(2) . . . . ?
C6B N2B C4B C5B 0.1(3) . . . . ?
C6B N3B C9B C10B 174.0(3) . . . . ?
C6B N3B C9B C8B -5.3(4) . . . . ?
C6B N3B C5B C4B -0.7(3) . . . . ?
C4A N2A C6A N3A -0.7(3) . . . . ?
C9B N3B C6B N2B 179.3(2) . . . . ?
C9B N3B C5B C4B -179.2(2) . . . . ?
C9C N3C C6C N2C 178.7(2) . . . . ?
C9C N3C C5C C4C -178.0(2) . . . . ?
C9C C10C C11C N4C 0.2(6) . . . . ?
C6C N3C C9C C8C -2.8(4) . . . . ?
C6C N3C C9C C10C 175.8(3) . . . . ?
C6C N3C C5C C4C -0.2(3) . . . . ?
C6C N2C C4C C5C 1.2(3) . . . . ?
C6C N2C C4C C3C -175.3(2) . . . . ?
C4C N2C C6C N3C -1.3(3) . . . . ?
C6A N2A C4A C3A -178.6(2) . . . . ?
C6A N2A C4A C5A 0.7(3) . . . . ?
C6A N3A C5A C4A 0.0(3) . . . . ?
C6A N3A C9A C8A -22.9(4) . . . . ?
C6A N3A C9A C10A 157.5(3) . . . . ?
C3B N1B C2B C1B 98.8(3) . . . . ?
C3B C4B C5B N3B -178.5(3) . . . . ?
C1B N1 C1C C2C 70.6(3) . . . . ?
C1B N1 C1A C2A -113.4(3) . . . . ?
C2C N1C C3C C4C 177.9(2) . . . . ?
C2A N1A C3A C4A -179.9(2) . . . . ?
C11B N4B C7B C8B 0.5(4) . . . . ?
C5C N3C C9C C8C 174.6(3) . . . . ?
C5C N3C C9C C10C -6.8(4) . . . . ?
C5C N3C C6C N2C 0.9(3) . . . . ?
C5C C4C C3C N1C -178.1(3) . . . . ?
C3A N1A C2A C1A 97.9(3) . . . . ?
C3A C4A C5A N3A 178.7(3) . . . . ?
C3C N1C C2C C1C 96.5(3) . . . . ?
C3C C4C C5C N3C 174.8(3) . . . . ?
C5B N3B C6B N2B 0.8(3) . . . . ?
C5B N3B C9B C10B -7.7(4) . . . . ?
C5B N3B C9B C8B 173.0(3) . . . . ?
C5B C4B C3B N1B 176.1(3) . . . . ?
C10B C9B C8B C7B -0.1(4) . . . . ?
C5A N3A C6A N2A 0.5(3) . . . . ?
C5A N3A C9A C8A 156.9(3) . . . . ?
C5A N3A C9A C10A -22.7(4) . . . . ?
C5A C4A C3A N1A 178.2(3) . . . . ?
C1C N1 C1B C2B -113.8(3) . . . . ?
C1C N1 C1A C2A 69.4(4) . . . . ?
C1A N1 C1B C2B 69.0(3) . . . . ?
C1A N1 C1C C2C -112.1(3) . . . . ?
C8A C9A C10A C11A 0.2(4) . . . . ?
C9A N3A C6A N2A -179.7(3) . . . . ?
C9A N3A C5A C4A -179.9(3) . . . . ?
C9A C8A C7A N4A 1.2(5) . . . . ?
C9A C10A C11A N4A 0.3(5) . . . . ?
C2B N1B C3B C4B -178.9(2) . . . . ?
C7C N4C C11C C10C 0.5(6) . . . . ?
C8C C9C C10C C11C -0.3(5) . . . . ?
C7B N4B C11B C10B -0.5(4) . . . . ?
C7A N4A C11A C10A 0.0(5) . . . . ?
C7A C8A C9A N3A 179.5(3) . . . . ?
C7A C8A C9A C10A -0.9(4) . . . . ?
C10C C9C C8C C7C -0.2(5) . . . . ?
C8B C9B C10B C11B 0.1(4) . . . . ?
C11A N4A C7A C8A -0.8(5) . . . . ?
C11C N4C C7C C8C -1.0(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 224Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[H2O] per Asymmetric Unit 
which account for 64 electrons 
per unit cell.
;
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 0.296 0.750 55.7 17.0 '1.6 H2O'
2 0.000 0.704 0.250 55.7 17.0 '1.6 H2O'
3 0.500 0.204 0.250 55.7 17.0 '1.6 H2O'
4 0.500 0.796 0.750 55.7 17.0 '1.6 H2O'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_check_a             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
;
_vrf_PLAT315_check_a             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C1 Check 
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
;
_vrf_PLAT430_check_a             
;
PROBLEM: Short Inter D...A Contact  O2       ..O3       .       2.69 Ang.  
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
Hydrogen bonding associated with these atoms has not been modelled.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cut94
_database_code_depnum_ccdc_archive 'CCDC 2338623'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Fe N13, 2(Cl), 0.75(O), 0.75(C O), 2.25[CH4O], 1.55[H2O]'
_chemical_formula_sum            'C36 H45.10 Cl2 Fe N13 O5.30'
_chemical_formula_weight         871.50
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.281(7)
_cell_length_b                   16.537(3)
_cell_length_c                   20.748(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.08(3)
_cell_angle_gamma                90
_cell_volume                     8598(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3636
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour diffusion of diethyl ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29622
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.475
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Australian Synchrotron MX1 Beamline'
_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                3776
_reflns_number_total             4959
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.082
_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)+(0.1734P)²+0.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N4A-C11A = N4A-C7A
 1.3 with sigma of 0.02
 C7A-C8A = C8A-C9A = C10A-C9A = C11A-C10A
 1.4 with sigma of 0.02
 N4C-C7C = N4C-C11C
 1.3 with sigma of 0.02
 C7C-C8C = C8C-C9C = C10C-C9C = C11C-C10C
 1.4 with sigma of 0.02
 N4B-C7B = N4B-C11B
 1.3 with sigma of 0.02
 C7B-C8B = C8B-C9B = C10B-C9B = C11B-C10B
 1.4 with sigma of 0.02
 O4-C4
 1.4 with sigma of 0.01
 N4A-C9A
 2.7 with sigma of 0.04
 C10A-C7A
 2.8 with sigma of 0.04
 C11A-C8A
 2.8 with sigma of 0.04
 N4C-C9C
 2.7 with sigma of 0.04
 C10C-C7C
 2.8 with sigma of 0.04
 C8C-C11C
 2.8 with sigma of 0.04
 N4B-C9B
 2.7 with sigma of 0.04
 C11B-C8B
 2.8 with sigma of 0.04
 C7B-C10B
 2.8 with sigma of 0.04
3. Restrained planarity
 N4A, C9A, C8A, C7A, C10A, C11A
 with sigma of 0.1
 N4C, C9C, C8C, C10C, C7C, C11C
 with sigma of 0.1
 C9B, N4B, C10B, C11B, C8B, C7B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
5. Rigid body (RIGU) restrains
 N4A, C9A, C8A, C7A, C10A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4C, C9C, C8C, C10C, C7C, C11C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9B, N4B, C10B, C11B, C8B, C7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O3(0.75) O4(0.75) C4(0.75)
7.a Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C1B(H1BA,H1BB), C1A(H1AA,H1AB), C2C(H2CA,H2CB), C2A(H2AA,
 H2AB), C2B(H2BA,H2BB)
7.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C6C(H6C), C5B(H5B), C6A(H6A), C3A(H3A), C3C(H3C), C3B(H3B),
 C5C(H5C), C10B(H10B), C5A(H5A), C8A(H8A), C11B(H11B), C8C(H8C), C7A(H7A),
 C8B(H8B), C10C(H10C), C10A(H10A), C7C(H7C), C11A(H11A), C11C(H11C), C7B(H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.19338(2) 0.51282(4) 0.29704(4) 0.1019(4) Uani 1 1 d . . . . .
Cl1 Cl 0.32697(6) 0.39855(8) 0.60920(9) 0.1289(5) Uani 1 1 d . . . . .
Cl2 Cl 0.36992(7) 0.65875(11) 0.57477(10) 0.1542(6) Uani 1 1 d . . . . .
N2B N 0.23552(15) 0.4026(2) 0.3597(2) 0.1031(10) Uani 1 1 d . . . . .
N2C N 0.26033(14) 0.5625(2) 0.3113(2) 0.1005(9) Uani 1 1 d . . . . .
N3B N 0.28005(14) 0.2902(2) 0.4210(2) 0.1043(10) Uani 1 1 d . . . . .
N3C N 0.32971(14) 0.6193(2) 0.3301(2) 0.1042(10) Uani 1 1 d . . . . .
N1C N 0.17841(16) 0.4769(2) 0.1840(2) 0.1086(11) Uani 1 1 d . . . . .
N2A N 0.21673(14) 0.5713(2) 0.4082(2) 0.1046(10) Uani 1 1 d . . . . .
N3A N 0.23842(16) 0.6284(2) 0.5223(2) 0.1101(11) Uani 1 1 d . . . . .
N1B N 0.13284(15) 0.4410(3) 0.2844(2) 0.1132(11) Uani 1 1 d . . . . .
N1 N 0.07289(17) 0.5143(2) 0.1246(3) 0.1183(12) Uani 1 1 d . . . . .
N1A N 0.14995(15) 0.6241(2) 0.2497(2) 0.1132(11) Uani 1 1 d . . . . .
C4C C 0.25591(17) 0.5505(3) 0.2411(3) 0.1014(12) Uani 1 1 d . . . . .
C6B C 0.28154(19) 0.3674(3) 0.3987(3) 0.1033(12) Uani 1 1 d . . . . .
H6B H 0.311540 0.391468 0.409954 0.124 Uiso 1 1 calc R U . . .
C9B C 0.32302(18) 0.2341(3) 0.4656(3) 0.1081(12) Uani 1 1 d D . . . .
N4B N 0.4063(2) 0.1216(3) 0.5520(3) 0.1453(15) Uani 1 1 d D . . . .
C6C C 0.30522(19) 0.6027(3) 0.3626(3) 0.1053(12) Uani 1 1 d . . . . .
H6C H 0.318707 0.618120 0.415768 0.126 Uiso 1 1 calc R U . . .
C4B C 0.20242(18) 0.3472(3) 0.3571(3) 0.1056(12) Uani 1 1 d . . . . .
N4C N 0.47080(19) 0.7507(3) 0.4401(3) 0.1453(15) Uani 1 1 d D . . . .
N4A N 0.3073(2) 0.6662(3) 0.7728(3) 0.1413(15) Uani 1 1 d D . . . .
C9C C 0.37728(18) 0.6619(3) 0.3669(3) 0.1080(12) Uani 1 1 d D . . . .
C5B C 0.23003(18) 0.2778(3) 0.3948(3) 0.1078(12) Uani 1 1 d . . . . .
H5B H 0.217137 0.230900 0.401465 0.129 Uiso 1 1 calc R U . . .
C4A C 0.19065(19) 0.6455(3) 0.3894(3) 0.1116(13) Uani 1 1 d . . . . .
C6A C 0.24533(19) 0.5639(3) 0.4887(3) 0.1080(12) Uani 1 1 d . . . . .
H6A H 0.267571 0.520236 0.519243 0.130 Uiso 1 1 calc R U . . .
C3A C 0.15612(19) 0.6710(3) 0.3042(3) 0.1175(14) Uani 1 1 d . . . . .
H3A H 0.138647 0.720565 0.288913 0.141 Uiso 1 1 calc R U . . .
C3C C 0.2116(2) 0.5029(3) 0.1763(3) 0.1120(14) Uani 1 1 d . . . . .
H3C H 0.207414 0.491198 0.128613 0.134 Uiso 1 1 calc R U . . .
C3B C 0.14870(18) 0.3709(3) 0.3176(3) 0.1127(13) Uani 1 1 d . . . . .
H3B H 0.125574 0.335847 0.316139 0.135 Uiso 1 1 calc R U . . .
C1C C 0.0822(2) 0.4790(3) 0.0706(3) 0.1229(15) Uani 1 1 d . . . . .
H1CA H 0.084354 0.521907 0.040982 0.148 Uiso 1 1 calc R U . . .
H1CB H 0.052083 0.444868 0.029821 0.148 Uiso 1 1 calc R U . . .
C5C C 0.29724(18) 0.5858(3) 0.2506(3) 0.1082(13) Uani 1 1 d . . . . .
H5C H 0.302883 0.587425 0.211812 0.130 Uiso 1 1 calc R U . . .
C10B C 0.3146(2) 0.1579(3) 0.4828(3) 0.1210(14) Uani 1 1 d D . . . .
H10B H 0.281340 0.142490 0.465919 0.145 Uiso 1 1 calc R U . . .
C5A C 0.2038(2) 0.6803(3) 0.4584(3) 0.1163(14) Uani 1 1 d . . . . .
H5A H 0.191832 0.729874 0.462141 0.140 Uiso 1 1 calc R U . . .
C9A C 0.2625(2) 0.6409(3) 0.6074(3) 0.1109(13) Uani 1 1 d D . . . .
C8A C 0.3096(2) 0.6028(3) 0.6707(3) 0.1258(15) Uani 1 1 d D . . . .
H8A H 0.327075 0.568433 0.659185 0.151 Uiso 1 1 calc R U . . .
C11B C 0.3579(2) 0.1054(3) 0.5264(3) 0.1328(16) Uani 1 1 d D . . . .
H11B H 0.352340 0.054385 0.538566 0.159 Uiso 1 1 calc R U . . .
C1B C 0.0471(2) 0.4629(3) 0.1466(3) 0.1236(15) Uani 1 1 d . . . . .
H1BA H 0.044967 0.408245 0.127871 0.148 Uiso 1 1 calc R U . . .
H1BB H 0.010947 0.482039 0.118329 0.148 Uiso 1 1 calc R U . . .
C8C C 0.4057(2) 0.6910(3) 0.4459(3) 0.1310(16) Uani 1 1 d D . . . .
H8C H 0.394086 0.682073 0.476473 0.157 Uiso 1 1 calc R U . . .
C7A C 0.3302(2) 0.6177(3) 0.7524(3) 0.1361(17) Uani 1 1 d D . . . .
H7A H 0.361765 0.592115 0.795013 0.163 Uiso 1 1 calc R U . . .
C1A C 0.06119(19) 0.5999(3) 0.1170(3) 0.1334(17) Uani 1 1 d . . . . .
H1AA H 0.043382 0.611405 0.140061 0.160 Uiso 1 1 calc R U . . .
H1AB H 0.037317 0.614921 0.058838 0.160 Uiso 1 1 calc R U . . .
C8B C 0.3724(2) 0.2530(3) 0.4904(3) 0.1359(17) Uani 1 1 d D . . . .
H8B H 0.378814 0.303401 0.478270 0.163 Uiso 1 1 calc R U . . .
C10C C 0.3959(2) 0.6772(3) 0.3238(3) 0.1347(17) Uani 1 1 d D . . . .
H10C H 0.377904 0.658870 0.269797 0.162 Uiso 1 1 calc R U . . .
C10A C 0.2382(2) 0.6916(3) 0.6277(3) 0.1331(16) Uani 1 1 d D . . . .
H10A H 0.206556 0.718267 0.586634 0.160 Uiso 1 1 calc R U . . .
C2C C 0.13253(18) 0.4295(3) 0.1174(3) 0.1240(15) Uani 1 1 d . . . . .
H2CA H 0.128634 0.382181 0.140859 0.149 Uiso 1 1 calc R U . . .
H2CB H 0.138519 0.411088 0.079474 0.149 Uiso 1 1 calc R U . . .
C2A C 0.1122(2) 0.6495(3) 0.1626(3) 0.1335(17) Uani 1 1 d . . . . .
H2AA H 0.128262 0.642155 0.136170 0.160 Uiso 1 1 calc R U . . .
H2AB H 0.103935 0.706408 0.159719 0.160 Uiso 1 1 calc R U . . .
C2B C 0.07674(19) 0.4621(3) 0.2391(3) 0.1248(15) Uani 1 1 d . . . . .
H2BA H 0.074358 0.515053 0.256737 0.150 Uiso 1 1 calc R U . . .
H2BB H 0.060359 0.423169 0.251824 0.150 Uiso 1 1 calc R U . . .
C7C C 0.4528(2) 0.7348(3) 0.4803(4) 0.1408(18) Uani 1 1 d D . . . .
H7C H 0.472266 0.753473 0.534525 0.169 Uiso 1 1 calc R U . . .
C11A C 0.2622(3) 0.7017(4) 0.7112(4) 0.1424(18) Uani 1 1 d D . . . .
H11A H 0.245598 0.735538 0.724568 0.171 Uiso 1 1 calc R U . . .
C11C C 0.4435(2) 0.7220(4) 0.3655(4) 0.156(2) Uani 1 1 d D . . . .
H11C H 0.456483 0.731810 0.336982 0.187 Uiso 1 1 calc R U . . .
C7B C 0.4130(2) 0.1957(4) 0.5340(4) 0.1507(19) Uani 1 1 d D . . . .
H7B H 0.446583 0.209786 0.551591 0.181 Uiso 1 1 calc R U . . .
O3 O 0.4000(3) 0.4845(5) 0.5784(5) 0.212(3) Uiso 0.75 1 d . . P . .
O4 O 0.3952(3) 0.4597(5) 0.4624(5) 0.224(3) Uani 0.75 1 d D U P . .
C4 C 0.4443(4) 0.4476(9) 0.4817(8) 0.221(5) Uani 0.75 1 d D U P . .


_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 N2B 2.152(4) . ?
Fe1 N2C 2.151(3) . ?
Fe1 N1C 2.159(4) . ?
Fe1 N2A 2.152(4) . ?
Fe1 N1B 2.156(4) . ?
Fe1 N1A 2.140(4) . ?
N2B C6B 1.298(5) . ?
N2B C4B 1.383(5) . ?
N2C C4C 1.384(5) . ?
N2C C6C 1.316(5) . ?
N3B C6B 1.371(6) . ?
N3B C9B 1.422(6) . ?
N3B C5B 1.356(5) . ?
N3C C6C 1.353(6) . ?
N3C C9C 1.400(6) . ?
N3C C5C 1.395(5) . ?
N1C C3C 1.254(6) . ?
N1C C2C 1.462(6) . ?
N2A C4A 1.398(6) . ?
N2A C6A 1.309(6) . ?
N3A C6A 1.368(6) . ?
N3A C5A 1.370(6) . ?
N3A C9A 1.427(6) . ?
N1B C3B 1.280(6) . ?
N1B C2B 1.462(6) . ?
N1 C1C 1.453(6) . ?
N1 C1B 1.451(6) . ?
N1 C1A 1.447(6) . ?
N1A C3A 1.279(6) . ?
N1A C2A 1.467(6) . ?
C4C C3C 1.432(6) . ?
C4C C5C 1.352(6) . ?
C6B H6B 0.9300 . ?
C9B C10B 1.382(6) . ?
C9B C8B 1.369(6) . ?
N4B C11B 1.323(7) . ?
N4B C7B 1.339(7) . ?
C6C H6C 0.9300 . ?
C4B C5B 1.358(6) . ?
C4B C3B 1.429(6) . ?
N4C C7C 1.307(6) . ?
N4C C11C 1.295(7) . ?
N4A C7A 1.328(7) . ?
N4A C11A 1.322(7) . ?
C9C C8C 1.366(6) . ?
C9C C10C 1.379(6) . ?
C5B H5B 0.9300 . ?
C4A C3A 1.436(7) . ?
C4A C5A 1.340(6) . ?
C6A H6A 0.9300 . ?
C3A H3A 0.9300 . ?
C3C H3C 0.9300 . ?
C3B H3B 0.9300 . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C2C 1.505(7) . ?
C5C H5C 0.9300 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.391(7) . ?
C5A H5A 0.9300 . ?
C9A C8A 1.385(7) . ?
C9A C10A 1.383(7) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.400(7) . ?
C11B H11B 0.9300 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.511(7) . ?
C8C H8C 0.9300 . ?
C8C C7C 1.407(7) . ?
C7A H7A 0.9300 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.522(7) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.391(7) . ?
C10C H10C 0.9300 . ?
C10C C11C 1.407(7) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.391(7) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C7C H7C 0.9300 . ?
C11A H11A 0.9300 . ?
C11C H11C 0.9300 . ?
C7B H7B 0.9300 . ?
O4 C4 1.382(8) . ?

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
N2B Fe1 N1C 92.67(14) . . ?
N2B Fe1 N1B 77.69(14) . . ?
N2C Fe1 N2B 92.43(13) . . ?
N2C Fe1 N1C 76.78(14) . . ?
N2C Fe1 N2A 92.23(14) . . ?
N2C Fe1 N1B 169.03(14) . . ?
N2A Fe1 N2B 94.13(14) . . ?
N2A Fe1 N1C 167.31(15) . . ?
N2A Fe1 N1B 93.22(14) . . ?
N1B Fe1 N1C 98.70(15) . . ?
N1A Fe1 N2B 170.75(15) . . ?
N1A Fe1 N2C 92.63(14) . . ?
N1A Fe1 N1C 96.02(15) . . ?
N1A Fe1 N2A 77.93(15) . . ?
N1A Fe1 N1B 97.81(15) . . ?
C6B N2B Fe1 142.7(3) . . ?
C6B N2B C4B 106.2(4) . . ?
C4B N2B Fe1 111.1(3) . . ?
C4C N2C Fe1 111.9(3) . . ?
C6C N2C Fe1 143.3(3) . . ?
C6C N2C C4C 104.8(4) . . ?
C6B N3B C9B 126.9(4) . . ?
C5B N3B C6B 107.0(4) . . ?
C5B N3B C9B 126.1(4) . . ?
C6C N3C C9C 128.0(4) . . ?
C6C N3C C5C 105.7(4) . . ?
C5C N3C C9C 126.3(4) . . ?
C3C N1C Fe1 114.9(3) . . ?
C3C N1C C2C 120.1(4) . . ?
C2C N1C Fe1 125.0(3) . . ?
C4A N2A Fe1 110.7(3) . . ?
C6A N2A Fe1 144.6(3) . . ?
C6A N2A C4A 104.7(4) . . ?
C6A N3A C5A 106.9(4) . . ?
C6A N3A C9A 127.4(4) . . ?
C5A N3A C9A 125.6(4) . . ?
C3B N1B Fe1 114.2(3) . . ?
C3B N1B C2B 118.4(4) . . ?
C2B N1B Fe1 127.4(3) . . ?
C1B N1 C1C 116.5(4) . . ?
C1A N1 C1C 118.5(4) . . ?
C1A N1 C1B 116.4(4) . . ?
C3A N1A Fe1 115.1(3) . . ?
C3A N1A C2A 117.4(4) . . ?
C2A N1A Fe1 127.3(3) . . ?
N2C C4C C3C 116.5(4) . . ?
C5C C4C N2C 110.4(4) . . ?
C5C C4C C3C 133.1(4) . . ?
N2B C6B N3B 111.0(4) . . ?
N2B C6B H6B 124.5 . . ?
N3B C6B H6B 124.5 . . ?
C10B C9B N3B 119.5(4) . . ?
C8B C9B N3B 121.5(5) . . ?
C8B C9B C10B 119.0(5) . . ?
C11B N4B C7B 115.5(5) . . ?
N2C C6C N3C 112.9(4) . . ?
N2C C6C H6C 123.5 . . ?
N3C C6C H6C 123.5 . . ?
N2B C4B C3B 118.0(4) . . ?
C5B C4B N2B 109.1(4) . . ?
C5B C4B C3B 132.9(5) . . ?
C11C N4C C7C 116.6(5) . . ?
C11A N4A C7A 117.0(5) . . ?
C8C C9C N3C 120.5(4) . . ?
C8C C9C C10C 118.4(5) . . ?
C10C C9C N3C 121.1(4) . . ?
N3B C5B C4B 106.6(4) . . ?
N3B C5B H5B 126.7 . . ?
C4B C5B H5B 126.7 . . ?
N2A C4A C3A 117.7(4) . . ?
C5A C4A N2A 110.5(4) . . ?
C5A C4A C3A 131.8(5) . . ?
N2A C6A N3A 111.6(4) . . ?
N2A C6A H6A 124.2 . . ?
N3A C6A H6A 124.2 . . ?
N1A C3A C4A 118.5(5) . . ?
N1A C3A H3A 120.7 . . ?
C4A C3A H3A 120.7 . . ?
N1C C3C C4C 119.8(5) . . ?
N1C C3C H3C 120.1 . . ?
C4C C3C H3C 120.1 . . ?
N1B C3B C4B 119.1(4) . . ?
N1B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
N1 C1C H1CA 109.1 . . ?
N1 C1C H1CB 109.1 . . ?
N1 C1C C2C 112.6(4) . . ?
H1CA C1C H1CB 107.8 . . ?
C2C C1C H1CA 109.1 . . ?
C2C C1C H1CB 109.1 . . ?
N3C C5C H5C 126.9 . . ?
C4C C5C N3C 106.2(4) . . ?
C4C C5C H5C 126.9 . . ?
C9B C10B H10B 121.4 . . ?
C9B C10B C11B 117.1(5) . . ?
C11B C10B H10B 121.4 . . ?
N3A C5A H5A 126.8 . . ?
C4A C5A N3A 106.3(4) . . ?
C4A C5A H5A 126.8 . . ?
C8A C9A N3A 121.4(4) . . ?
C10A C9A N3A 119.6(5) . . ?
C10A C9A C8A 119.0(5) . . ?
C9A C8A H8A 121.2 . . ?
C9A C8A C7A 117.7(5) . . ?
C7A C8A H8A 121.2 . . ?
N4B C11B C10B 125.7(5) . . ?
N4B C11B H11B 117.1 . . ?
C10B C11B H11B 117.1 . . ?
N1 C1B H1BA 109.2 . . ?
N1 C1B H1BB 109.2 . . ?
N1 C1B C2B 112.0(4) . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
C9C C8C H8C 120.6 . . ?
C9C C8C C7C 118.9(5) . . ?
C7C C8C H8C 120.6 . . ?
N4A C7A C8A 124.0(6) . . ?
N4A C7A H7A 118.0 . . ?
C8A C7A H7A 118.0 . . ?
N1 C1A H1AA 109.5 . . ?
N1 C1A H1AB 109.5 . . ?
N1 C1A C2A 110.7(4) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C9B C8B H8B 120.5 . . ?
C9B C8B C7B 119.0(5) . . ?
C7B C8B H8B 120.5 . . ?
C9C C10C H10C 121.6 . . ?
C9C C10C C11C 116.8(5) . . ?
C11C C10C H10C 121.6 . . ?
C9A C10A H10A 120.9 . . ?
C9A C10A C11A 118.2(5) . . ?
C11A C10A H10A 120.9 . . ?
N1C C2C C1C 110.9(4) . . ?
N1C C2C H2CA 109.5 . . ?
N1C C2C H2CB 109.5 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 108.1 . . ?
N1A C2A C1A 110.1(4) . . ?
N1A C2A H2AA 109.6 . . ?
N1A C2A H2AB 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.2 . . ?
N1B C2B C1B 110.8(4) . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.1 . . ?
N4C C7C C8C 123.5(5) . . ?
N4C C7C H7C 118.2 . . ?
C8C C7C H7C 118.2 . . ?
N4A C11A C10A 124.1(6) . . ?
N4A C11A H11A 118.0 . . ?
C10A C11A H11A 118.0 . . ?
N4C C11C C10C 125.7(6) . . ?
N4C C11C H11C 117.1 . . ?
C10C C11C H11C 117.1 . . ?
N4B C7B C8B 123.7(5) . . ?
N4B C7B H7B 118.2 . . ?
C8B C7B H7B 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2B C6B N3B -177.1(3) . . . . ?
Fe1 N2B C4B C5B 178.0(3) . . . . ?
Fe1 N2B C4B C3B -1.8(5) . . . . ?
Fe1 N2C C4C C3C -5.1(5) . . . . ?
Fe1 N2C C4C C5C 177.0(3) . . . . ?
Fe1 N2C C6C N3C -176.9(3) . . . . ?
Fe1 N1C C3C C4C 1.6(6) . . . . ?
Fe1 N1C C2C C1C 71.6(5) . . . . ?
Fe1 N2A C4A C3A -2.4(5) . . . . ?
Fe1 N2A C4A C5A 177.8(3) . . . . ?
Fe1 N2A C6A N3A -176.1(4) . . . . ?
Fe1 N1B C3B C4B -1.0(6) . . . . ?
Fe1 N1B C2B C1B 69.1(6) . . . . ?
Fe1 N1A C3A C4A 0.1(6) . . . . ?
Fe1 N1A C2A C1A 70.7(6) . . . . ?
N2B C4B C5B N3B 0.2(5) . . . . ?
N2B C4B C3B N1B 2.0(7) . . . . ?
N2C C4C C3C N1C 2.4(7) . . . . ?
N2C C4C C5C N3C 1.6(5) . . . . ?
N3B C9B C10B C11B 179.8(4) . . . . ?
N3B C9B C8B C7B 179.9(5) . . . . ?
N3C C9C C8C C7C -178.9(5) . . . . ?
N3C C9C C10C C11C 178.7(5) . . . . ?
N2A C4A C3A N1A 1.6(7) . . . . ?
N2A C4A C5A N3A -0.2(5) . . . . ?
N3A C9A C8A C7A -179.3(4) . . . . ?
N3A C9A C10A C11A 179.1(4) . . . . ?
N1 C1C C2C N1C -54.3(6) . . . . ?
N1 C1B C2B N1B -53.5(6) . . . . ?
N1 C1A C2A N1A -55.9(6) . . . . ?
C4C N2C C6C N3C 1.3(5) . . . . ?
C6B N2B C4B C5B -0.7(5) . . . . ?
C6B N2B C4B C3B 179.5(4) . . . . ?
C6B N3B C9B C10B -179.7(4) . . . . ?
C6B N3B C9B C8B -1.3(6) . . . . ?
C6B N3B C5B C4B 0.3(5) . . . . ?
C9B N3B C6B N2B -178.8(4) . . . . ?
C9B N3B C5B C4B 178.4(4) . . . . ?
C9B C10B C11B N4B -0.9(8) . . . . ?
C9B C8B C7B N4B 1.5(9) . . . . ?
C6C N2C C4C C3C 176.0(4) . . . . ?
C6C N2C C4C C5C -1.8(5) . . . . ?
C6C N3C C9C C8C 1.6(7) . . . . ?
C6C N3C C9C C10C -176.9(5) . . . . ?
C6C N3C C5C C4C -0.8(5) . . . . ?
C4B N2B C6B N3B 0.9(5) . . . . ?
C9C N3C C6C N2C 178.8(4) . . . . ?
C9C N3C C5C C4C 180.0(4) . . . . ?
C9C C8C C7C N4C 1.2(9) . . . . ?
C9C C10C C11C N4C -0.9(10) . . . . ?
C5B N3B C6B N2B -0.8(5) . . . . ?
C5B N3B C9B C10B 2.6(6) . . . . ?
C5B N3B C9B C8B -179.0(4) . . . . ?
C5B C4B C3B N1B -177.8(5) . . . . ?
C4A N2A C6A N3A 1.0(5) . . . . ?
C6A N2A C4A C3A 179.4(4) . . . . ?
C6A N2A C4A C5A -0.4(5) . . . . ?
C6A N3A C5A C4A 0.8(5) . . . . ?
C6A N3A C9A C8A 22.8(7) . . . . ?
C6A N3A C9A C10A -156.7(5) . . . . ?
C3A N1A C2A C1A -105.5(5) . . . . ?
C3A C4A C5A N3A 180.0(5) . . . . ?
C3C N1C C2C C1C -105.4(5) . . . . ?
C3C C4C C5C N3C -175.7(5) . . . . ?
C3B N1B C2B C1B -107.1(5) . . . . ?
C3B C4B C5B N3B 180.0(5) . . . . ?
C1C N1 C1B C2B 130.2(5) . . . . ?
C1C N1 C1A C2A -80.1(6) . . . . ?
C5C N3C C6C N2C -0.4(5) . . . . ?
C5C N3C C9C C8C -179.4(4) . . . . ?
C5C N3C C9C C10C 2.2(7) . . . . ?
C5C C4C C3C N1C 179.7(5) . . . . ?
C10B C9B C8B C7B -1.7(8) . . . . ?
C5A N3A C6A N2A -1.2(5) . . . . ?
C5A N3A C9A C8A -156.8(5) . . . . ?
C5A N3A C9A C10A 23.8(7) . . . . ?
C5A C4A C3A N1A -178.6(5) . . . . ?
C9A N3A C6A N2A 179.3(4) . . . . ?
C9A N3A C5A C4A -179.6(4) . . . . ?
C9A C8A C7A N4A -0.2(8) . . . . ?
C9A C10A C11A N4A 0.5(9) . . . . ?
C8A C9A C10A C11A -0.3(7) . . . . ?
C11B N4B C7B C8B -0.9(9) . . . . ?
C1B N1 C1C C2C -83.6(5) . . . . ?
C1B N1 C1A C2A 133.3(5) . . . . ?
C8C C9C C10C C11C 0.2(8) . . . . ?
C7A N4A C11A C10A -0.5(9) . . . . ?
C1A N1 C1C C2C 129.9(5) . . . . ?
C1A N1 C1B C2B -82.6(5) . . . . ?
C8B C9B C10B C11B 1.4(7) . . . . ?
C10C C9C C8C C7C -0.4(7) . . . . ?
C10A C9A C8A C7A 0.2(7) . . . . ?
C2C N1C C3C C4C 178.9(4) . . . . ?
C2A N1A C3A C4A 176.7(4) . . . . ?
C2B N1B C3B C4B 175.7(4) . . . . ?
C7C N4C C11C C10C 1.6(10) . . . . ?
C11A N4A C7A C8A 0.3(8) . . . . ?
C11C N4C C7C C8C -1.7(9) . . . . ?
C7B N4B C11B C10B 0.6(8) . . . . ?

_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 -0.119 0.250 437.8 102.6 '4.5 Methanol,3.1 H2O'
2 0.000 0.119 0.750 437.8 102.5 '4.5 Methanol,3.1 H2O'
3 0.500 0.381 0.250 437.8 102.6 '4.5 Methanol,3.1 H2O'
4 0.500 0.619 0.750 437.8 102.5 '4.5 Methanol,3.1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_cut94               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to poor diffraction at high angles, a cutoff at 0.94 angstrom was applied. 
;
_vrf_PLAT430_cut94               
;
PROBLEM: Short Inter D...A Contact  O3       ..O4       .       2.34 Ang.  
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
Hydrogen bonding associated with these atoms has not been modelled.
At 300 K, thermal disorder in solvents causes diffuse distribution about atomic coordinates.
;
_vrf_PLAT029_cut94               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?  
RESPONSE: Due to poor diffraction at high angles, a cutoff at 0.94 angstrom was applied.  While the collection strategy provided a sufficient portion of the sphere for lower temperature structures, 94% was collected at 300 K with the same strategy. This is due to crystal degradation.
;
_vrf_PLAT911_cut94               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.526        296 Report
RESPONSE: Due to poor diffraction at high angles, a cutoff at 0.94 angstrom was applied.  While the collection strategy provided a sufficient portion of the sphere for lower temperature structures, 94% was collected at 300 K with the same strategy. This is due to crystal degradation.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_check_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2338625'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Fe N13, 2(Cl), 2.3(C O), H2 O, 0.7[CH4O], 1.3[H2O]'
_chemical_formula_sum            'C36 H40.40 Cl2 Fe N13 O5.30'
_chemical_formula_weight         866.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.450(7)
_cell_length_b                   16.530(3)
_cell_length_c                   20.800(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.57(3)
_cell_angle_gamma                90
_cell_volume                     8601(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    250
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3598
_exptl_crystal_recrystallization_method 'Vapour Diffusion of Diethyl Ether'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54313
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.718
_diffrn_reflns_theta_min         1.477
_diffrn_ambient_temperature      250.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measurement_device_type  MX1
_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                8063
_reflns_number_total             8791
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8791
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.065
_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)+(0.1292P)²+4.0840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1809
_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 O(H,H) groups
2. Restrained distances
 N4A-C11A = N4A-C7A
 1.3 with sigma of 0.02
 C7A-C8A = C8A-C9A = C10A-C9A = C11A-C10A
 1.4 with sigma of 0.02
 N4C-C7C = N4C-C11C
 1.3 with sigma of 0.02
 C11C-C10C = C10C-C9C = C8C-C9C = C8C-C7C
 1.4 with sigma of 0.02
 N4B-C7B = N4B-C11B
 1.3 with sigma of 0.02
 C7B-C8B = C8B-C9B = C10B-C9B = C11B-C10B
 1.4 with sigma of 0.02
 O4-C4
 1.4 with sigma of 0.02
 O1-C1
 1.4 with sigma of 0.02
 C1-O1
 1.4 with sigma of 0.02
 O5-C5
 1.4 with sigma of 0.01
 N4A-C9A
 2.8 with sigma of 0.04
 C7A-C10A
 2.7 with sigma of 0.04
 C11A-C8A
 2.7 with sigma of 0.04
 N4C-C9C
 2.8 with sigma of 0.04
 C11C-C8C
 2.7 with sigma of 0.04
 C10C-C7C
 2.7 with sigma of 0.04
 N4B-C9B
 2.8 with sigma of 0.04
 C7B-C10B
 2.7 with sigma of 0.04
 C8B-C11B
 2.7 with sigma of 0.04
3. Restrained planarity
 N4A, C9A, C8A, C7A, C10A, C11A
 with sigma of 0.1
 C9C, N4C, C7C, C8C, C10C, C11C
 with sigma of 0.1
 N4B, C9B, C10B, C11B, C8B, C7B
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 N4A, C9A, C8A, C7A, C10A, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9C, N4C, C7C, C8C, C10C, C11C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4B, C9B, C10B, C11B, C8B, C7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.7) C1(0.7) C5(0.6) O5(0.6)
6.a Free rotating group:
 O3(H3D,H3E)
6.b Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C1A(H1AA,H1AB), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C2B(H2BA,
 H2BB), C2A(H2AA,H2AB)
6.c Aromatic/amide H refined with riding coordinates:
 C6C(H6C), C6B(H6B), C3C(H3C), C5C(H5C), C3B(H3B), C3A(H3A), C5A(H5A),
 C6A(H6A), C5B(H5B), C10B(H10B), C8A(H8A), C11B(H11B), C7A(H7A), C7C(H7C),
 C8C(H8C), C10A(H10A), C10C(H10C), C8B(H8B), C11A(H11A), C7B(H7B), C11C(H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.19456(2) 0.48521(2) 0.29534(2) 0.04413(13) Uani 1 1 d . . . . .
Cl1 Cl 0.32271(3) 0.60445(4) 0.60455(4) 0.06632(18) Uani 1 1 d . . . . .
Cl2 Cl 0.36864(3) 0.33978(5) 0.57248(5) 0.0812(2) Uani 1 1 d . . . . .
N3C N 0.32614(7) 0.38009(11) 0.32551(11) 0.0484(4) Uani 1 1 d . . . . .
N2C N 0.25845(7) 0.43787(10) 0.30849(10) 0.0453(4) Uani 1 1 d . . . . .
N2A N 0.21646(7) 0.42858(11) 0.40173(11) 0.0495(4) Uani 1 1 d . . . . .
N2B N 0.23420(7) 0.59037(11) 0.35579(11) 0.0483(4) Uani 1 1 d . . . . .
N1C N 0.17729(7) 0.52423(11) 0.18717(13) 0.0533(4) Uani 1 1 d . . . . .
N3B N 0.27902(7) 0.70281(12) 0.41767(11) 0.0514(4) Uani 1 1 d . . . . .
N1B N 0.13524(8) 0.54806(14) 0.28328(12) 0.0591(5) Uani 1 1 d . . . . .
N3A N 0.23768(8) 0.37390(12) 0.51598(12) 0.0532(4) Uani 1 1 d . . . . .
N1A N 0.15276(8) 0.37896(12) 0.24500(12) 0.0576(5) Uani 1 1 d . . . . .
N1 N 0.06810(9) 0.48408(13) 0.11460(15) 0.0634(5) Uani 1 1 d . . . . .
C9C C 0.37439(9) 0.33621(13) 0.36298(14) 0.0522(5) Uani 1 1 d D . . . .
C6C C 0.30229(8) 0.39575(13) 0.35999(13) 0.0481(4) Uani 1 1 d . . . . .
H6C H 0.315611 0.378586 0.413223 0.058 Uiso 1 1 calc R U . . .
N4C N 0.46758(9) 0.24790(16) 0.43451(16) 0.0783(7) Uani 1 1 d D . . . .
C4A C 0.19157(9) 0.35463(14) 0.38288(14) 0.0533(5) Uani 1 1 d . . . . .
C6B C 0.28011(8) 0.62652(14) 0.39307(13) 0.0499(4) Uani 1 1 d . . . . .
H6B H 0.309784 0.603394 0.401813 0.060 Uiso 1 1 calc R U . . .
N4A N 0.30397(12) 0.33772(16) 0.76547(16) 0.0777(7) Uani 1 1 d D . . . .
C3C C 0.20920(9) 0.50080(15) 0.17449(14) 0.0530(5) Uani 1 1 d . . . . .
H3C H 0.203824 0.515268 0.125921 0.064 Uiso 1 1 calc R U . . .
N4B N 0.40464(10) 0.87260(18) 0.54519(16) 0.0790(7) Uani 1 1 d D . . . .
C4C C 0.25379(8) 0.45117(13) 0.23825(13) 0.0481(4) Uani 1 1 d . . . . .
C9B C 0.32170(9) 0.75967(15) 0.46103(13) 0.0542(5) Uani 1 1 d D . . . .
C4B C 0.20183(9) 0.64499(14) 0.35635(14) 0.0516(5) Uani 1 1 d . . . . .
C5C C 0.29493(9) 0.41566(14) 0.24774(14) 0.0522(5) Uani 1 1 d . . . . .
H5C H 0.301006 0.415298 0.209178 0.063 Uiso 1 1 calc R U . . .
C3B C 0.14841(9) 0.61834(16) 0.31727(15) 0.0586(5) Uani 1 1 d . . . . .
H3B H 0.124336 0.650722 0.316633 0.070 Uiso 1 1 calc R U . . .
C3A C 0.15784(9) 0.32911(15) 0.29691(15) 0.0589(5) Uani 1 1 d . . . . .
H3A H 0.140511 0.278651 0.279832 0.071 Uiso 1 1 calc R U . . .
C9A C 0.26089(10) 0.36242(14) 0.60082(15) 0.0564(5) Uani 1 1 d D . . . .
C5A C 0.20419(10) 0.32022(14) 0.45251(15) 0.0576(5) Uani 1 1 d . . . . .
H5A H 0.192444 0.269957 0.456555 0.069 Uiso 1 1 calc R U . . .
C6A C 0.24448(9) 0.43861(14) 0.48226(14) 0.0514(5) Uani 1 1 d . . . . .
H6A H 0.266142 0.483745 0.512581 0.062 Uiso 1 1 calc R U . . .
C5B C 0.22936(9) 0.71447(15) 0.39493(14) 0.0551(5) Uani 1 1 d . . . . .
H5B H 0.216987 0.760845 0.404134 0.066 Uiso 1 1 calc R U . . .
C10B C 0.31370(11) 0.83623(17) 0.47865(16) 0.0644(6) Uani 1 1 d D . . . .
H10B H 0.280353 0.851489 0.462445 0.077 Uiso 1 1 calc R U . . .
C8A C 0.30709(11) 0.40118(16) 0.66391(15) 0.0625(6) Uani 1 1 d D . . . .
H8A H 0.324859 0.436013 0.652951 0.075 Uiso 1 1 calc R U . . .
C11B C 0.35644(12) 0.88941(19) 0.52088(18) 0.0731(7) Uani 1 1 d D . . . .
H11B H 0.351048 0.941065 0.533260 0.088 Uiso 1 1 calc R U . . .
C1B C 0.04631(9) 0.52824(18) 0.14613(17) 0.0647(6) Uani 1 1 d . . . . .
H1BA H 0.010114 0.508549 0.119124 0.078 Uiso 1 1 calc R U . . .
H1BB H 0.043750 0.585598 0.132076 0.078 Uiso 1 1 calc R U . . .
C1A C 0.06389(11) 0.39833(17) 0.10838(17) 0.0729(7) Uani 1 1 d . . . . .
H1AA H 0.041552 0.382848 0.049483 0.088 Uiso 1 1 calc R U . . .
H1AB H 0.046064 0.379489 0.129858 0.088 Uiso 1 1 calc R U . . .
C7A C 0.32681(13) 0.38679(18) 0.74553(17) 0.0713(7) Uani 1 1 d D . . . .
H7A H 0.358312 0.413625 0.789159 0.086 Uiso 1 1 calc R U . . .
C1C C 0.08053(10) 0.52668(18) 0.06919(16) 0.0653(6) Uani 1 1 d . . . . .
H1CA H 0.050782 0.562916 0.029118 0.078 Uiso 1 1 calc R U . . .
H1CB H 0.084091 0.487651 0.037526 0.078 Uiso 1 1 calc R U . . .
C7C C 0.44961(11) 0.2641(2) 0.4747(2) 0.0788(8) Uani 1 1 d D . . . .
H7C H 0.469489 0.244417 0.529465 0.095 Uiso 1 1 calc R U . . .
C8C C 0.40390(11) 0.30770(18) 0.44286(18) 0.0697(7) Uani 1 1 d D . . . .
H8C H 0.393367 0.317501 0.475070 0.084 Uiso 1 1 calc R U . . .
C10A C 0.23575(12) 0.31068(17) 0.61990(18) 0.0686(6) Uani 1 1 d D . . . .
H10A H 0.203938 0.283450 0.577770 0.082 Uiso 1 1 calc R U . . .
C10C C 0.39145(11) 0.3195(2) 0.31888(18) 0.0754(8) Uani 1 1 d D . . . .
H10C H 0.371920 0.337012 0.263462 0.091 Uiso 1 1 calc R U . . .
C8B C 0.37141(10) 0.73992(18) 0.48582(18) 0.0703(7) Uani 1 1 d D . . . .
H8B H 0.377999 0.688486 0.474776 0.084 Uiso 1 1 calc R U . . .
C2C C 0.13213(10) 0.57658(17) 0.12510(18) 0.0689(7) Uani 1 1 d . . . . .
H2CA H 0.139242 0.602834 0.090792 0.083 Uiso 1 1 calc R U . . .
H2CB H 0.127884 0.618887 0.153479 0.083 Uiso 1 1 calc R U . . .
C2B C 0.08053(12) 0.5195(2) 0.24067(19) 0.0783(9) Uani 1 1 d . . . . .
H2BA H 0.064543 0.550926 0.259817 0.094 Uiso 1 1 calc R U . . .
H2BB H 0.081426 0.462600 0.254747 0.094 Uiso 1 1 calc R U . . .
C2A C 0.11847(12) 0.35614(18) 0.15675(16) 0.0752(8) Uani 1 1 d . . . . .
H2AA H 0.113446 0.297342 0.151376 0.090 Uiso 1 1 calc R U . . .
H2AB H 0.135610 0.371836 0.133293 0.090 Uiso 1 1 calc R U . . .
C11A C 0.25937(14) 0.30134(18) 0.70239(19) 0.0758(7) Uani 1 1 d D . . . .
H11A H 0.242643 0.266436 0.715240 0.091 Uiso 1 1 calc R U . . .
C7B C 0.41118(11) 0.7982(2) 0.5274(2) 0.0803(8) Uani 1 1 d D . . . .
H7B H 0.444922 0.784631 0.544163 0.096 Uiso 1 1 calc R U . . .
C11C C 0.43831(13) 0.2760(2) 0.3583(2) 0.0899(10) Uani 1 1 d D . . . .
H11C H 0.450106 0.265895 0.327902 0.108 Uiso 1 1 calc R U . . .
O4 O 0.39149(13) 0.5390(2) 0.4507(2) 0.1366(12) Uani 1 1 d D . . . .
C4 C 0.4419(2) 0.5491(6) 0.4757(4) 0.167(3) Uani 1 1 d D . . . .
O3 O 0.3994(2) 0.5162(2) 0.5832(4) 0.1588(18) Uani 1 1 d G . . . .
H3D H 0.389020 0.525042 0.534119 0.238 Uiso 1 1 d G U . . .
H3E H 0.383758 0.552895 0.590113 0.238 Uiso 1 1 d G U . . .
O1 O 0.4393(2) 0.3100(5) 0.7703(3) 0.164(2) Uani 0.7 1 d D . P . .
C1 C 0.4708(4) 0.3756(7) 0.8110(5) 0.176(4) Uani 0.7 1 d D . P . .
C5 C 0.0693(3) 0.3861(5) 0.3788(5) 0.111(2) Uani 0.6 1 d D . P . .
O5 O 0.0981(3) 0.3400(4) 0.4460(4) 0.157(3) Uani 0.6 1 d D . P . .


_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 N2C 2.0647(17) . ?
Fe1 N2A 2.0676(19) . ?
Fe1 N2B 2.0485(19) . ?
Fe1 N1C 2.046(2) . ?
Fe1 N1B 2.057(2) . ?
Fe1 N1A 2.052(2) . ?
N3C C9C 1.425(3) . ?
N3C C6C 1.374(3) . ?
N3C C5C 1.379(3) . ?
N2C C6C 1.310(3) . ?
N2C C4C 1.387(3) . ?
N2A C4A 1.377(3) . ?
N2A C6A 1.311(3) . ?
N2B C6B 1.306(3) . ?
N2B C4B 1.391(3) . ?
N1C C3C 1.281(3) . ?
N1C C2C 1.467(3) . ?
N3B C6B 1.370(3) . ?
N3B C9B 1.423(3) . ?
N3B C5B 1.373(3) . ?
N1B C3B 1.283(3) . ?
N1B C2B 1.468(3) . ?
N3A C9A 1.423(3) . ?
N3A C5A 1.372(3) . ?
N3A C6A 1.372(3) . ?
N1A C3A 1.283(3) . ?
N1A C2A 1.466(3) . ?
N1 C1B 1.433(3) . ?
N1 C1A 1.422(4) . ?
N1 C1C 1.427(4) . ?
C9C C8C 1.368(3) . ?
C9C C10C 1.368(3) . ?
C6C H6C 0.9400 . ?
N4C C7C 1.316(4) . ?
N4C C11C 1.309(4) . ?
C4A C3A 1.442(3) . ?
C4A C5A 1.354(3) . ?
C6B H6B 0.9400 . ?
N4A C7A 1.331(4) . ?
N4A C11A 1.326(4) . ?
C3C H3C 0.9400 . ?
C3C C4C 1.442(3) . ?
N4B C11B 1.331(4) . ?
N4B C7B 1.340(4) . ?
C4C C5C 1.353(3) . ?
C9B C10B 1.387(4) . ?
C9B C8B 1.384(4) . ?
C4B C3B 1.437(3) . ?
C4B C5B 1.359(3) . ?
C5C H5C 0.9400 . ?
C3B H3B 0.9400 . ?
C3A H3A 0.9400 . ?
C9A C8A 1.369(4) . ?
C9A C10A 1.403(4) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C5B H5B 0.9400 . ?
C10B H10B 0.9400 . ?
C10B C11B 1.384(4) . ?
C8A H8A 0.9400 . ?
C8A C7A 1.401(4) . ?
C11B H11B 0.9400 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B C2B 1.529(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A C2A 1.538(4) . ?
C7A H7A 0.9400 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C C2C 1.535(4) . ?
C7C H7C 0.9400 . ?
C7C C8C 1.381(3) . ?
C8C H8C 0.9400 . ?
C10A H10A 0.9400 . ?
C10A C11A 1.371(4) . ?
C10C H10C 0.9400 . ?
C10C C11C 1.382(4) . ?
C8B H8B 0.9400 . ?
C8B C7B 1.385(4) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C11A H11A 0.9400 . ?
C7B H7B 0.9400 . ?
C11C H11C 0.9400 . ?
O4 C4 1.376(6) . ?
O3 H3D 0.8589 . ?
O3 H3E 0.8610 . ?
O1 C1 1.354(9) . ?
C5 O5 1.321(7) . ?

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
N2C Fe1 N2A 93.16(7) . . ?
N2B Fe1 N2C 93.17(7) . . ?
N2B Fe1 N2A 94.24(7) . . ?
N2B Fe1 N1B 79.59(8) . . ?
N2B Fe1 N1A 172.70(8) . . ?
N1C Fe1 N2C 79.26(7) . . ?
N1C Fe1 N2A 170.53(7) . . ?
N1C Fe1 N2B 91.86(8) . . ?
N1C Fe1 N1B 97.30(8) . . ?
N1C Fe1 N1A 94.57(8) . . ?
N1B Fe1 N2C 171.94(8) . . ?
N1B Fe1 N2A 90.92(8) . . ?
N1A Fe1 N2C 91.42(8) . . ?
N1A Fe1 N2A 79.83(8) . . ?
N1A Fe1 N1B 96.14(8) . . ?
C6C N3C C9C 126.77(18) . . ?
C6C N3C C5C 107.18(17) . . ?
C5C N3C C9C 126.05(18) . . ?
C6C N2C Fe1 141.80(14) . . ?
C6C N2C C4C 106.18(17) . . ?
C4C N2C Fe1 111.95(13) . . ?
C4A N2A Fe1 110.96(14) . . ?
C6A N2A Fe1 142.73(16) . . ?
C6A N2A C4A 106.24(19) . . ?
C6B N2B Fe1 141.76(15) . . ?
C6B N2B C4B 106.24(19) . . ?
C4B N2B Fe1 111.95(14) . . ?
C3C N1C Fe1 116.11(15) . . ?
C3C N1C C2C 118.8(2) . . ?
C2C N1C Fe1 125.04(17) . . ?
C6B N3B C9B 126.77(19) . . ?
C6B N3B C5B 107.71(18) . . ?
C5B N3B C9B 125.5(2) . . ?
C3B N1B Fe1 115.63(16) . . ?
C3B N1B C2B 118.3(2) . . ?
C2B N1B Fe1 126.1(2) . . ?
C5A N3A C9A 125.2(2) . . ?
C6A N3A C9A 127.4(2) . . ?
C6A N3A C5A 107.41(18) . . ?
C3A N1A Fe1 115.56(16) . . ?
C3A N1A C2A 118.5(2) . . ?
C2A N1A Fe1 125.95(19) . . ?
C1A N1 C1B 120.2(2) . . ?
C1A N1 C1C 118.9(2) . . ?
C1C N1 C1B 118.8(2) . . ?
C8C C9C N3C 121.0(2) . . ?
C10C C9C N3C 120.6(2) . . ?
C10C C9C C8C 118.4(2) . . ?
N3C C6C H6C 124.7 . . ?
N2C C6C N3C 110.66(18) . . ?
N2C C6C H6C 124.7 . . ?
C11C N4C C7C 115.0(2) . . ?
N2A C4A C3A 117.2(2) . . ?
C5A C4A N2A 110.2(2) . . ?
C5A C4A C3A 132.6(2) . . ?
N2B C6B N3B 110.61(19) . . ?
N2B C6B H6B 124.7 . . ?
N3B C6B H6B 124.7 . . ?
C11A N4A C7A 116.2(2) . . ?
N1C C3C H3C 121.6 . . ?
N1C C3C C4C 116.9(2) . . ?
C4C C3C H3C 121.6 . . ?
C11B N4B C7B 116.2(2) . . ?
N2C C4C C3C 115.54(18) . . ?
C5C C4C N2C 110.01(18) . . ?
C5C C4C C3C 134.4(2) . . ?
C10B C9B N3B 120.0(2) . . ?
C8B C9B N3B 120.9(2) . . ?
C8B C9B C10B 119.1(2) . . ?
N2B C4B C3B 116.2(2) . . ?
C5B C4B N2B 109.74(19) . . ?
C5B C4B C3B 134.1(2) . . ?
N3C C5C H5C 127.0 . . ?
C4C C5C N3C 105.97(18) . . ?
C4C C5C H5C 127.0 . . ?
N1B C3B C4B 116.6(2) . . ?
N1B C3B H3B 121.7 . . ?
C4B C3B H3B 121.7 . . ?
N1A C3A C4A 116.4(2) . . ?
N1A C3A H3A 121.8 . . ?
C4A C3A H3A 121.8 . . ?
C8A C9A N3A 121.2(2) . . ?
C8A C9A C10A 119.6(2) . . ?
C10A C9A N3A 119.2(2) . . ?
N3A C5A H5A 127.1 . . ?
C4A C5A N3A 105.8(2) . . ?
C4A C5A H5A 127.1 . . ?
N2A C6A N3A 110.4(2) . . ?
N2A C6A H6A 124.8 . . ?
N3A C6A H6A 124.8 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.7(2) . . ?
C4B C5B H5B 127.2 . . ?
C9B C10B H10B 121.1 . . ?
C11B C10B C9B 117.8(3) . . ?
C11B C10B H10B 121.1 . . ?
C9A C8A H8A 121.4 . . ?
C9A C8A C7A 117.3(3) . . ?
C7A C8A H8A 121.4 . . ?
N4B C11B C10B 124.6(3) . . ?
N4B C11B H11B 117.7 . . ?
C10B C11B H11B 117.7 . . ?
N1 C1B H1BA 109.2 . . ?
N1 C1B H1BB 109.2 . . ?
N1 C1B C2B 112.0(2) . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
N1 C1A H1AA 109.0 . . ?
N1 C1A H1AB 109.0 . . ?
N1 C1A C2A 112.9(2) . . ?
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
N4A C7A C8A 124.5(3) . . ?
N4A C7A H7A 117.8 . . ?
C8A C7A H7A 117.8 . . ?
N1 C1C H1CA 108.9 . . ?
N1 C1C H1CB 108.9 . . ?
N1 C1C C2C 113.3(2) . . ?
H1CA C1C H1CB 107.7 . . ?
C2C C1C H1CA 108.9 . . ?
C2C C1C H1CB 108.9 . . ?
N4C C7C H7C 117.4 . . ?
N4C C7C C8C 125.2(3) . . ?
C8C C7C H7C 117.4 . . ?
C9C C8C C7C 118.0(3) . . ?
C9C C8C H8C 121.0 . . ?
C7C C8C H8C 121.0 . . ?
C9A C10A H10A 121.3 . . ?
C11A C10A C9A 117.4(3) . . ?
C11A C10A H10A 121.3 . . ?
C9C C10C H10C 121.0 . . ?
C9C C10C C11C 118.0(3) . . ?
C11C C10C H10C 121.0 . . ?
C9B C8B H8B 121.0 . . ?
C9B C8B C7B 118.0(3) . . ?
C7B C8B H8B 121.0 . . ?
N1C C2C C1C 110.2(2) . . ?
N1C C2C H2CA 109.6 . . ?
N1C C2C H2CB 109.6 . . ?
C1C C2C H2CA 109.6 . . ?
C1C C2C H2CB 109.6 . . ?
H2CA C2C H2CB 108.1 . . ?
N1B C2B C1B 110.7(2) . . ?
N1B C2B H2BA 109.5 . . ?
N1B C2B H2BB 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.1 . . ?
N1A C2A C1A 110.0(2) . . ?
N1A C2A H2AA 109.7 . . ?
N1A C2A H2AB 109.7 . . ?
C1A C2A H2AA 109.7 . . ?
C1A C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?
N4A C11A C10A 125.1(3) . . ?
N4A C11A H11A 117.5 . . ?
C10A C11A H11A 117.5 . . ?
N4B C7B C8B 124.2(3) . . ?
N4B C7B H7B 117.9 . . ?
C8B C7B H7B 117.9 . . ?
N4C C11C C10C 125.4(3) . . ?
N4C C11C H11C 117.3 . . ?
C10C C11C H11C 117.3 . . ?
H3D O3 H3E 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2C C6C N3C 175.68(16) . . . . ?
Fe1 N2C C4C C3C 5.6(2) . . . . ?
Fe1 N2C C4C C5C -176.84(15) . . . . ?
Fe1 N2A C4A C3A 2.3(2) . . . . ?
Fe1 N2A C4A C5A -176.90(15) . . . . ?
Fe1 N2A C6A N3A 175.23(17) . . . . ?
Fe1 N2B C6B N3B 176.85(16) . . . . ?
Fe1 N2B C4B C3B 1.2(2) . . . . ?
Fe1 N2B C4B C5B -178.27(15) . . . . ?
Fe1 N1C C3C C4C -1.0(3) . . . . ?
Fe1 N1C C2C C1C -80.1(3) . . . . ?
Fe1 N1B C3B C4B 2.2(3) . . . . ?
Fe1 N1B C2B C1B -78.7(3) . . . . ?
Fe1 N1A C3A C4A 0.6(3) . . . . ?
Fe1 N1A C2A C1A -79.1(3) . . . . ?
N3C C9C C8C C7C 178.6(3) . . . . ?
N3C C9C C10C C11C -179.4(3) . . . . ?
N2C C4C C5C N3C -0.5(3) . . . . ?
N2A C4A C3A N1A -2.0(3) . . . . ?
N2A C4A C5A N3A -0.1(3) . . . . ?
N2B C4B C3B N1B -2.3(3) . . . . ?
N2B C4B C5B N3B 0.6(2) . . . . ?
N1C C3C C4C N2C -3.2(3) . . . . ?
N1C C3C C4C C5C -180.0(2) . . . . ?
N3B C9B C10B C11B -179.9(2) . . . . ?
N3B C9B C8B C7B 179.6(2) . . . . ?
N3A C9A C8A C7A 179.5(2) . . . . ?
N3A C9A C10A C11A -179.9(2) . . . . ?
N1 C1B C2B N1B 58.6(3) . . . . ?
N1 C1A C2A N1A 58.2(4) . . . . ?
N1 C1C C2C N1C 57.3(3) . . . . ?
C9C N3C C6C N2C 179.82(19) . . . . ?
C9C N3C C5C C4C -179.3(2) . . . . ?
C9C C10C C11C N4C 1.4(6) . . . . ?
C6C N3C C9C C8C -3.3(4) . . . . ?
C6C N3C C9C C10C 174.7(2) . . . . ?
C6C N3C C5C C4C 0.0(2) . . . . ?
C6C N2C C4C C3C -176.8(2) . . . . ?
C6C N2C C4C C5C 0.8(2) . . . . ?
N4C C7C C8C C9C 0.5(5) . . . . ?
C4A N2A C6A N3A -1.1(2) . . . . ?
C6B N2B C4B C3B 179.31(19) . . . . ?
C6B N2B C4B C5B -0.2(2) . . . . ?
C6B N3B C9B C10B 177.3(2) . . . . ?
C6B N3B C9B C8B -2.4(3) . . . . ?
C6B N3B C5B C4B -0.7(2) . . . . ?
C3C N1C C2C C1C 100.5(3) . . . . ?
C3C C4C C5C N3C 176.4(2) . . . . ?
C4C N2C C6C N3C -0.8(2) . . . . ?
C9B N3B C6B N2B 179.07(18) . . . . ?
C9B N3B C5B C4B -179.2(2) . . . . ?
C9B C10B C11B N4B 0.6(4) . . . . ?
C9B C8B C7B N4B 0.0(5) . . . . ?
C4B N2B C6B N3B -0.3(2) . . . . ?
C5C N3C C9C C8C 175.9(2) . . . . ?
C5C N3C C9C C10C -6.1(4) . . . . ?
C5C N3C C6C N2C 0.5(2) . . . . ?
C3B N1B C2B C1B 101.9(3) . . . . ?
C3B C4B C5B N3B -178.8(2) . . . . ?
C3A N1A C2A C1A 100.9(3) . . . . ?
C3A C4A C5A N3A -179.1(2) . . . . ?
C9A N3A C5A C4A 179.9(2) . . . . ?
C9A N3A C6A N2A -179.46(19) . . . . ?
C9A C8A C7A N4A 0.7(4) . . . . ?
C9A C10A C11A N4A 0.3(5) . . . . ?
C5A N3A C9A C8A 156.1(2) . . . . ?
C5A N3A C9A C10A -24.2(3) . . . . ?
C5A N3A C6A N2A 1.1(2) . . . . ?
C5A C4A C3A N1A 177.0(2) . . . . ?
C6A N2A C4A C3A 179.97(19) . . . . ?
C6A N2A C4A C5A 0.7(2) . . . . ?
C6A N3A C9A C8A -23.3(3) . . . . ?
C6A N3A C9A C10A 156.4(2) . . . . ?
C6A N3A C5A C4A -0.6(2) . . . . ?
C5B N3B C6B N2B 0.7(2) . . . . ?
C5B N3B C9B C10B -4.6(3) . . . . ?
C5B N3B C9B C8B 175.7(2) . . . . ?
C5B C4B C3B N1B 177.0(3) . . . . ?
C10B C9B C8B C7B -0.1(4) . . . . ?
C8A C9A C10A C11A -0.2(4) . . . . ?
C11B N4B C7B C8B 0.4(5) . . . . ?
C1B N1 C1A C2A -123.1(3) . . . . ?
C1B N1 C1C C2C 76.1(3) . . . . ?
C1A N1 C1B C2B 74.3(3) . . . . ?
C1A N1 C1C C2C -120.5(3) . . . . ?
C7A N4A C11A C10A 0.0(4) . . . . ?
C1C N1 C1B C2B -122.6(3) . . . . ?
C1C N1 C1A C2A 73.9(3) . . . . ?
C7C N4C C11C C10C -0.4(6) . . . . ?
C8C C9C C10C C11C -1.3(5) . . . . ?
C10A C9A C8A C7A -0.3(4) . . . . ?
C10C C9C C8C C7C 0.5(4) . . . . ?
C8B C9B C10B C11B -0.2(4) . . . . ?
C2C N1C C3C C4C 178.4(2) . . . . ?
C2B N1B C3B C4B -178.3(2) . . . . ?
C2A N1A C3A C4A -179.4(2) . . . . ?
C11A N4A C7A C8A -0.5(4) . . . . ?
C7B N4B C11B C10B -0.7(4) . . . . ?
C11C N4C C7C C8C -0.5(5) . . . . ?

_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 -0.165 0.250 158.4 45.0 '1.4 MeOH,2.6 H2O'
2 0.000 0.165 0.750 158.4 45.0 '1.4 MeOH,2.6 H2O'
3 0.500 0.335 0.250 158.4 45.0 '1.4 MeOH,2.6 H2O'
4 0.500 0.665 0.750 158.4 45.0 '1.4 MeOH,2.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT315_check_a             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C4 Check 
RESPONSE: Hydrogen atoms were not modelled for some disordered solvents.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cut86_a
_database_code_depnum_ccdc_archive 'CCDC 2338627'
loop_
_audit_author_name
_audit_author_address
'Kenneth Zhang'
;Western Sydney University
Australia
;
_audit_update_record             
;
2024-03-08 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl O4), C33 H33 Fe N13, C H4 O'
_chemical_formula_sum            'C34 H37 Cl2 Fe N13 O9'
_chemical_formula_weight         898.51
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.651(2)
_cell_length_b                   15.699(3)
_cell_length_c                   21.229(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.15(3)
_cell_angle_gamma                90
_cell_volume                     3880.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41658
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         1.614
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  MX1
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6069
_reflns_number_total             6076
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.169
_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)+(0.0501P)²+2.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C1C(H1CA,
 H1CB), C2C(H2CA,H2CB)
2.b Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C8C(H8C), C6C(H6C), C3C(H3C), C8A(H8A), C3A(H3A), C5B(H5B),
 C5C(H5C), C10C(H10C), C5A(H5A), C6A(H6A), C7C(H7C), C6B(H6B), C7A(H7A),
 C11C(H11C), C10A(H10A), C8B(H8B), C10B(H10B), C7B(H7B), C11A(H11A), C11B(H11B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl2 Cl 0.81866(4) 0.31454(3) 0.50145(2) 0.01701(12) Uani 1 1 d . . . . .
Cl1 Cl 0.39259(4) 0.24687(3) 0.67210(2) 0.01764(12) Uani 1 1 d . . . . .
O6 O 0.81505(12) 0.25988(8) 0.55673(6) 0.0208(3) Uani 1 1 d . . . . .
O8 O 0.93190(12) 0.34927(9) 0.49745(7) 0.0282(3) Uani 1 1 d . . . . .
O7 O 0.73722(12) 0.38284(8) 0.50725(6) 0.0243(3) Uani 1 1 d . . . . .
O4 O 0.33422(12) 0.25572(9) 0.61131(6) 0.0271(3) Uani 1 1 d . . . . .
N2C N 0.94148(12) 0.07138(9) 0.66967(7) 0.0138(3) Uani 1 1 d . . . . .
O3 O 0.41052(12) 0.32847(8) 0.70051(6) 0.0246(3) Uani 1 1 d . . . . .
O9 O 0.78971(16) 0.26567(9) 0.44595(6) 0.0367(4) Uani 1 1 d . . . . .
N3C N 1.02396(12) 0.11689(9) 0.58373(7) 0.0142(3) Uani 1 1 d . . . . .
N1A N 0.74401(13) 0.04818(9) 0.83880(7) 0.0148(3) Uani 1 1 d . . . . .
N1C N 1.01478(12) 0.08070(9) 0.79214(7) 0.0142(3) Uani 1 1 d . . . . .
N1 N 0.93854(13) -0.05171(9) 0.86960(7) 0.0159(3) Uani 1 1 d . . . . .
O1 O 0.42838(14) 0.19229(9) 0.90752(7) 0.0321(3) Uani 1 1 d . . . . .
H1 H 0.418294 0.149340 0.884372 0.048 Uiso 1 1 calc R U . . .
N1B N 0.87654(13) -0.09978(9) 0.74589(7) 0.0142(3) Uani 1 1 d . . . . .
N2A N 0.77082(12) 0.16837(9) 0.74843(7) 0.0144(3) Uani 1 1 d . . . . .
N3A N 0.69272(13) 0.29629(9) 0.73802(7) 0.0153(3) Uani 1 1 d . . . . .
N2B N 0.70457(12) -0.00714(9) 0.69324(6) 0.0144(3) Uani 1 1 d . . . . .
O5 O 0.50136(13) 0.20576(10) 0.66473(8) 0.0394(4) Uani 1 1 d . . . . .
N3B N 0.56275(13) -0.04447(9) 0.62679(7) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.32170(14) 0.19617(11) 0.71212(8) 0.0413(4) Uani 1 1 d . . . . .
N4C N 1.06644(15) 0.19226(11) 0.39555(7) 0.0256(4) Uani 1 1 d . . . . .
N4A N 0.60030(16) 0.53357(10) 0.65856(9) 0.0260(4) Uani 1 1 d . . . . .
N4B N 0.28577(14) -0.01961(11) 0.49444(8) 0.0241(4) Uani 1 1 d . . . . .
C4C C 1.04989(15) 0.10360(11) 0.68581(8) 0.0146(3) Uani 1 1 d . . . . .
C3B C 0.80308(15) -0.14161(11) 0.71231(8) 0.0143(4) Uani 1 1 d . . . . .
H3B H 0.808512 -0.201688 0.707986 0.017 Uiso 1 1 calc R U . . .
C8C C 0.97346(16) 0.10410(12) 0.47135(9) 0.0198(4) Uani 1 1 d . . . . .
H8C H 0.919216 0.060656 0.479459 0.024 Uiso 1 1 calc R U . . .
C9C C 1.03901(15) 0.14152(11) 0.51991(8) 0.0153(4) Uani 1 1 d . . . . .
C4A C 0.70048(15) 0.18347(11) 0.79885(8) 0.0153(4) Uani 1 1 d . . . . .
C6C C 0.92896(15) 0.08012(10) 0.60838(8) 0.0141(3) Uani 1 1 d . . . . .
H6C H 0.862597 0.063152 0.584199 0.017 Uiso 1 1 calc R U . . .
C9A C 0.66272(15) 0.37672(11) 0.71122(8) 0.0164(4) Uani 1 1 d . . . . .
C4B C 0.71112(15) -0.09397(11) 0.68104(8) 0.0139(3) Uani 1 1 d . . . . .
C9B C 0.46687(16) -0.03629(11) 0.58357(8) 0.0162(4) Uani 1 1 d . . . . .
C3C C 1.08628(15) 0.10504(11) 0.75192(8) 0.0156(4) Uani 1 1 d . . . . .
H3C H 1.161152 0.123567 0.764809 0.019 Uiso 1 1 calc R U . . .
C8A C 0.65789(16) 0.38744(12) 0.64654(9) 0.0198(4) Uani 1 1 d . . . . .
H8A H 0.675111 0.341696 0.619158 0.024 Uiso 1 1 calc R U . . .
C3A C 0.68892(15) 0.11737(11) 0.84569(8) 0.0158(4) Uani 1 1 d . . . . .
H3A H 0.641478 0.125391 0.880633 0.019 Uiso 1 1 calc R U . . .
C5B C 0.62478(15) -0.11791(11) 0.64026(8) 0.0152(4) Uani 1 1 d . . . . .
H5B H 0.609909 -0.173500 0.624264 0.018 Uiso 1 1 calc R U . . .
C5C C 1.10156(15) 0.13162(11) 0.63336(8) 0.0158(4) Uani 1 1 d . . . . .
H5C H 1.175784 0.156267 0.631240 0.019 Uiso 1 1 calc R U . . .
C10C C 1.11845(16) 0.20377(11) 0.50598(8) 0.0185(4) Uani 1 1 d . . . . .
H10C H 1.164000 0.230531 0.538335 0.022 Uiso 1 1 calc R U . . .
C5A C 0.65216(16) 0.26211(11) 0.79272(8) 0.0171(4) Uani 1 1 d . . . . .
H5A H 0.600762 0.288226 0.820555 0.021 Uiso 1 1 calc R U . . .
C6A C 0.76324(15) 0.23648(11) 0.71291(8) 0.0148(4) Uani 1 1 d . . . . .
H6A H 0.801778 0.243485 0.674604 0.018 Uiso 1 1 calc R U . . .
C7C C 0.99036(17) 0.13270(13) 0.41057(9) 0.0253(4) Uani 1 1 d . . . . .
H7C H 0.944606 0.108204 0.377305 0.030 Uiso 1 1 calc R U . . .
C1A C 0.85419(17) -0.03428(11) 0.91731(8) 0.0176(4) Uani 1 1 d . . . . .
H1AA H 0.878083 0.016647 0.941987 0.021 Uiso 1 1 calc R U . . .
H1AB H 0.850737 -0.083166 0.946639 0.021 Uiso 1 1 calc R U . . .
C6B C 0.61542(15) 0.02051(11) 0.66006(8) 0.0149(4) Uani 1 1 d . . . . .
H6B H 0.590345 0.078096 0.659105 0.018 Uiso 1 1 calc R U . . .
C2A C 0.73564(16) -0.01914(11) 0.88631(8) 0.0178(4) Uani 1 1 d . . . . .
H2AA H 0.707025 -0.072295 0.866138 0.021 Uiso 1 1 calc R U . . .
H2AB H 0.680941 -0.001946 0.918550 0.021 Uiso 1 1 calc R U . . .
C7A C 0.62728(18) 0.46666(12) 0.62281(10) 0.0242(4) Uani 1 1 d . . . . .
H7A H 0.625250 0.474093 0.578369 0.029 Uiso 1 1 calc R U . . .
C1B C 0.94473(16) -0.14117(11) 0.85072(8) 0.0169(4) Uani 1 1 d . . . . .
H1BA H 0.871671 -0.170151 0.859699 0.020 Uiso 1 1 calc R U . . .
H1BB H 1.007429 -0.169932 0.875253 0.020 Uiso 1 1 calc R U . . .
C11C C 1.12918(17) 0.22563(12) 0.44330(9) 0.0221(4) Uani 1 1 d . . . . .
H11C H 1.185040 0.267242 0.433613 0.027 Uiso 1 1 calc R U . . .
C10A C 0.63640(18) 0.44493(12) 0.74966(9) 0.0235(4) Uani 1 1 d . . . . .
H10A H 0.640020 0.439534 0.794264 0.028 Uiso 1 1 calc R U . . .
C2B C 0.96684(15) -0.14733(11) 0.78050(8) 0.0167(4) Uani 1 1 d . . . . .
H2BA H 1.043055 -0.123037 0.771831 0.020 Uiso 1 1 calc R U . . .
H2BB H 0.965883 -0.207705 0.767020 0.020 Uiso 1 1 calc R U . . .
C1C C 1.05026(16) -0.01201(12) 0.88268(8) 0.0182(4) Uani 1 1 d . . . . .
H1CA H 1.110522 -0.044845 0.861714 0.022 Uiso 1 1 calc R U . . .
H1CB H 1.068070 -0.012815 0.928642 0.022 Uiso 1 1 calc R U . . .
C8B C 0.42295(17) 0.04322(12) 0.56826(9) 0.0197(4) Uani 1 1 d . . . . .
H8B H 0.453474 0.093219 0.587740 0.024 Uiso 1 1 calc R U . . .
C10B C 0.41773(17) -0.10776(12) 0.55538(9) 0.0223(4) Uani 1 1 d . . . . .
H10B H 0.444272 -0.163344 0.565961 0.027 Uiso 1 1 calc R U . . .
C2C C 1.05031(16) 0.07965(11) 0.85901(8) 0.0174(4) Uani 1 1 d . . . . .
H2CA H 0.996698 0.114401 0.883394 0.021 Uiso 1 1 calc R U . . .
H2CB H 1.128221 0.104285 0.864760 0.021 Uiso 1 1 calc R U . . .
C7B C 0.33335(17) 0.04788(13) 0.52378(9) 0.0225(4) Uani 1 1 d . . . . .
H7B H 0.303578 0.102636 0.513358 0.027 Uiso 1 1 calc R U . . .
C11A C 0.60468(18) 0.52115(12) 0.72106(10) 0.0265(4) Uani 1 1 d . . . . .
H11A H 0.584833 0.567416 0.747364 0.032 Uiso 1 1 calc R U . . .
C11B C 0.32858(18) -0.09554(13) 0.51123(9) 0.0263(4) Uani 1 1 d . . . . .
H11B H 0.295650 -0.144579 0.491541 0.032 Uiso 1 1 calc R U . . .
C1 C 0.4320(2) 0.16663(16) 0.97199(11) 0.0404(6) Uani 1 1 d . . . . .
H1A H 0.500954 0.132219 0.980787 0.061 Uiso 1 1 calc R U . . .
H1B H 0.363578 0.132821 0.980430 0.061 Uiso 1 1 calc R U . . .
H1C H 0.434041 0.217203 0.999069 0.061 Uiso 1 1 calc R U . . .
Fe1 Fe 0.84728(2) 0.03711(2) 0.75615(2) 0.01224(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 O6 1.4556(13) . ?
Cl2 O8 1.4331(15) . ?
Cl2 O7 1.4402(13) . ?
Cl2 O9 1.4355(15) . ?
Cl1 O4 1.4427(15) . ?
Cl1 O3 1.4280(14) . ?
Cl1 O5 1.4359(15) . ?
Cl1 O2 1.4456(16) . ?
N2C C4C 1.392(2) . ?
N2C C6C 1.311(2) . ?
N2C Fe1 2.2395(15) . ?
N3C C9C 1.426(2) . ?
N3C C6C 1.369(2) . ?
N3C C5C 1.382(2) . ?
N1A C3A 1.273(2) . ?
N1A C2A 1.467(2) . ?
N1A Fe1 2.1715(16) . ?
N1C C3C 1.274(2) . ?
N1C C2C 1.464(2) . ?
N1C Fe1 2.1793(15) . ?
N1 C1A 1.463(2) . ?
N1 C1B 1.463(2) . ?
N1 C1C 1.461(2) . ?
O1 H1 0.8400 . ?
O1 C1 1.426(3) . ?
N1B C3B 1.275(2) . ?
N1B C2B 1.465(2) . ?
N1B Fe1 2.1880(15) . ?
N2A C4A 1.393(2) . ?
N2A C6A 1.309(2) . ?
N2A Fe1 2.2485(15) . ?
N3A C9A 1.423(2) . ?
N3A C5A 1.379(2) . ?
N3A C6A 1.369(2) . ?
N2B C4B 1.390(2) . ?
N2B C6B 1.307(2) . ?
N2B Fe1 2.2054(16) . ?
N3B C9B 1.424(2) . ?
N3B C5B 1.385(2) . ?
N3B C6B 1.372(2) . ?
N4C C7C 1.335(3) . ?
N4C C11C 1.334(3) . ?
N4A C7A 1.340(3) . ?
N4A C11A 1.340(3) . ?
N4B C7B 1.339(3) . ?
N4B C11B 1.335(3) . ?
C4C C3C 1.451(2) . ?
C4C C5C 1.359(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.447(2) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.390(3) . ?
C8C C7C 1.387(3) . ?
C9C C10C 1.386(3) . ?
C4A C3A 1.447(2) . ?
C4A C5A 1.361(3) . ?
C6C H6C 0.9500 . ?
C9A C8A 1.382(3) . ?
C9A C10A 1.388(3) . ?
C4B C5B 1.355(3) . ?
C9B C8B 1.383(3) . ?
C9B C10B 1.385(3) . ?
C3C H3C 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.384(3) . ?
C3A H3A 0.9500 . ?
C5B H5B 0.9500 . ?
C5C H5C 0.9500 . ?
C10C H10C 0.9500 . ?
C10C C11C 1.384(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7C H7C 0.9500 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.526(3) . ?
C6B H6B 0.9500 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C7A H7A 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.525(2) . ?
C11C H11C 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.386(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.524(3) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.383(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.386(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C7B H7B 0.9500 . ?
C11A H11A 0.9500 . ?
C11B H11B 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cl2 O6 109.06(9) . . ?
O8 Cl2 O7 109.44(9) . . ?
O8 Cl2 O9 110.07(10) . . ?
O7 Cl2 O6 109.33(8) . . ?
O9 Cl2 O6 109.49(8) . . ?
O9 Cl2 O7 109.44(9) . . ?
O4 Cl1 O2 108.55(9) . . ?
O3 Cl1 O4 110.36(8) . . ?
O3 Cl1 O5 109.48(9) . . ?
O3 Cl1 O2 108.88(10) . . ?
O5 Cl1 O4 109.52(10) . . ?
O5 Cl1 O2 110.04(11) . . ?
C4C N2C Fe1 110.71(11) . . ?
C6C N2C C4C 105.82(14) . . ?
C6C N2C Fe1 143.03(12) . . ?
C6C N3C C9C 127.39(15) . . ?
C6C N3C C5C 107.12(14) . . ?
C5C N3C C9C 125.36(15) . . ?
C3A N1A C2A 119.29(15) . . ?
C3A N1A Fe1 117.27(12) . . ?
C2A N1A Fe1 123.44(11) . . ?
C3C N1C C2C 119.02(15) . . ?
C3C N1C Fe1 117.31(12) . . ?
C2C N1C Fe1 123.60(11) . . ?
C1B N1 C1A 114.23(14) . . ?
C1C N1 C1A 113.92(14) . . ?
C1C N1 C1B 114.14(14) . . ?
C1 O1 H1 109.5 . . ?
C3B N1B C2B 118.19(15) . . ?
C3B N1B Fe1 117.23(12) . . ?
C2B N1B Fe1 124.21(11) . . ?
C4A N2A Fe1 110.06(11) . . ?
C6A N2A C4A 105.94(14) . . ?
C6A N2A Fe1 143.93(12) . . ?
C5A N3A C9A 126.52(15) . . ?
C6A N3A C9A 126.52(15) . . ?
C6A N3A C5A 106.90(14) . . ?
C4B N2B Fe1 112.11(11) . . ?
C6B N2B C4B 105.86(14) . . ?
C6B N2B Fe1 141.95(12) . . ?
C5B N3B C9B 126.77(14) . . ?
C6B N3B C9B 126.10(15) . . ?
C6B N3B C5B 107.02(15) . . ?
C11C N4C C7C 116.31(16) . . ?
C11A N4A C7A 116.47(16) . . ?
C11B N4B C7B 116.00(17) . . ?
N2C C4C C3C 118.26(15) . . ?
C5C C4C N2C 109.99(15) . . ?
C5C C4C C3C 131.70(17) . . ?
N1B C3B H3B 121.3 . . ?
N1B C3B C4B 117.40(16) . . ?
C4B C3B H3B 121.3 . . ?
C9C C8C H8C 121.3 . . ?
C7C C8C H8C 121.3 . . ?
C7C C8C C9C 117.38(18) . . ?
C8C C9C N3C 120.42(16) . . ?
C10C C9C N3C 120.07(16) . . ?
C10C C9C C8C 119.51(16) . . ?
N2A C4A C3A 118.60(15) . . ?
C5A C4A N2A 109.51(15) . . ?
C5A C4A C3A 131.87(17) . . ?
N2C C6C N3C 111.21(15) . . ?
N2C C6C H6C 124.4 . . ?
N3C C6C H6C 124.4 . . ?
C8A C9A N3A 120.34(16) . . ?
C8A C9A C10A 119.25(17) . . ?
C10A C9A N3A 120.40(17) . . ?
N2B C4B C3B 117.78(15) . . ?
C5B C4B N2B 110.27(15) . . ?
C5B C4B C3B 131.95(16) . . ?
C8B C9B N3B 120.46(16) . . ?
C8B C9B C10B 119.08(18) . . ?
C10B C9B N3B 120.45(16) . . ?
N1C C3C C4C 117.97(16) . . ?
N1C C3C H3C 121.0 . . ?
C4C C3C H3C 121.0 . . ?
C9A C8A H8A 120.9 . . ?
C9A C8A C7A 118.12(17) . . ?
C7A C8A H8A 120.9 . . ?
N1A C3A C4A 118.22(16) . . ?
N1A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
N3B C5B H5B 127.2 . . ?
C4B C5B N3B 105.67(15) . . ?
C4B C5B H5B 127.2 . . ?
N3C C5C H5C 127.1 . . ?
C4C C5C N3C 105.86(15) . . ?
C4C C5C H5C 127.1 . . ?
C9C C10C H10C 121.1 . . ?
C11C C10C C9C 117.72(17) . . ?
C11C C10C H10C 121.1 . . ?
N3A C5A H5A 126.9 . . ?
C4A C5A N3A 106.26(16) . . ?
C4A C5A H5A 126.9 . . ?
N2A C6A N3A 111.37(15) . . ?
N2A C6A H6A 124.3 . . ?
N3A C6A H6A 124.3 . . ?
N4C C7C C8C 124.57(18) . . ?
N4C C7C H7C 117.7 . . ?
C8C C7C H7C 117.7 . . ?
N1 C1A H1AA 109.5 . . ?
N1 C1A H1AB 109.5 . . ?
N1 C1A C2A 110.55(15) . . ?
H1AA C1A H1AB 108.1 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
N2B C6B N3B 111.19(15) . . ?
N2B C6B H6B 124.4 . . ?
N3B C6B H6B 124.4 . . ?
N1A C2A C1A 109.04(14) . . ?
N1A C2A H2AA 109.9 . . ?
N1A C2A H2AB 109.9 . . ?
C1A C2A H2AA 109.9 . . ?
C1A C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
N4A C7A C8A 124.13(19) . . ?
N4A C7A H7A 117.9 . . ?
C8A C7A H7A 117.9 . . ?
N1 C1B H1BA 109.7 . . ?
N1 C1B H1BB 109.7 . . ?
N1 C1B C2B 109.90(14) . . ?
H1BA C1B H1BB 108.2 . . ?
C2B C1B H1BA 109.7 . . ?
C2B C1B H1BB 109.7 . . ?
N4C C11C C10C 124.48(19) . . ?
N4C C11C H11C 117.8 . . ?
C10C C11C H11C 117.8 . . ?
C9A C10A H10A 121.0 . . ?
C11A C10A C9A 118.03(18) . . ?
C11A C10A H10A 121.0 . . ?
N1B C2B C1B 108.26(14) . . ?
N1B C2B H2BA 110.0 . . ?
N1B C2B H2BB 110.0 . . ?
C1B C2B H2BA 110.0 . . ?
C1B C2B H2BB 110.0 . . ?
H2BA C2B H2BB 108.4 . . ?
N1 C1C H1CA 109.5 . . ?
N1 C1C H1CB 109.5 . . ?
N1 C1C C2C 110.58(14) . . ?
H1CA C1C H1CB 108.1 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C9B C8B H8B 120.9 . . ?
C7B C8B C9B 118.12(17) . . ?
C7B C8B H8B 120.9 . . ?
C9B C10B H10B 121.1 . . ?
C9B C10B C11B 117.86(18) . . ?
C11B C10B H10B 121.1 . . ?
N1C C2C C1C 109.07(14) . . ?
N1C C2C H2CA 109.9 . . ?
N1C C2C H2CB 109.9 . . ?
C1C C2C H2CA 109.9 . . ?
C1C C2C H2CB 109.9 . . ?
H2CA C2C H2CB 108.3 . . ?
N4B C7B C8B 124.38(18) . . ?
N4B C7B H7B 117.8 . . ?
C8B C7B H7B 117.8 . . ?
N4A C11A C10A 123.99(18) . . ?
N4A C11A H11A 118.0 . . ?
C10A C11A H11A 118.0 . . ?
N4B C11B C10B 124.53(18) . . ?
N4B C11B H11B 117.7 . . ?
C10B C11B H11B 117.7 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2C Fe1 N2A 85.71(5) . . ?
N1A Fe1 N2C 161.19(5) . . ?
N1A Fe1 N1C 101.98(6) . . ?
N1A Fe1 N1B 104.61(5) . . ?
N1A Fe1 N2A 75.85(5) . . ?
N1A Fe1 N2B 94.96(6) . . ?
N1C Fe1 N2C 75.64(6) . . ?
N1C Fe1 N1B 101.68(5) . . ?
N1C Fe1 N2A 94.87(5) . . ?
N1C Fe1 N2B 162.96(5) . . ?
N1B Fe1 N2C 94.10(5) . . ?
N1B Fe1 N2A 162.87(5) . . ?
N1B Fe1 N2B 75.36(5) . . ?
N2B Fe1 N2C 87.75(5) . . ?
N2B Fe1 N2A 87.53(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2C C4C C3C N1C -3.5(2) . . . . ?
N2C C4C C5C N3C 0.20(19) . . . . ?
N3C C9C C10C C11C -179.64(16) . . . . ?
N1 C1A C2A N1A -54.07(18) . . . . ?
N1 C1B C2B N1B -55.91(19) . . . . ?
N1 C1C C2C N1C -54.63(19) . . . . ?
N1B C3B C4B N2B -4.4(2) . . . . ?
N1B C3B C4B C5B 176.03(18) . . . . ?
N2A C4A C3A N1A 0.2(2) . . . . ?
N2A C4A C5A N3A 0.0(2) . . . . ?
N3A C9A C8A C7A 179.42(17) . . . . ?
N3A C9A C10A C11A -178.25(17) . . . . ?
N2B C4B C5B N3B -0.12(19) . . . . ?
N3B C9B C8B C7B 176.95(16) . . . . ?
N3B C9B C10B C11B -176.64(17) . . . . ?
C4C N2C C6C N3C -0.26(19) . . . . ?
C3B N1B C2B C1B -110.76(17) . . . . ?
C3B C4B C5B N3B 179.46(17) . . . . ?
C8C C9C C10C C11C -0.3(3) . . . . ?
C9C N3C C6C N2C -175.55(15) . . . . ?
C9C N3C C5C C4C 175.70(15) . . . . ?
C9C C8C C7C N4C 1.3(3) . . . . ?
C9C C10C C11C N4C 1.6(3) . . . . ?
C4A N2A C6A N3A 0.96(19) . . . . ?
C6C N2C C4C C3C 177.86(15) . . . . ?
C6C N2C C4C C5C 0.03(19) . . . . ?
C6C N3C C9C C8C -22.8(3) . . . . ?
C6C N3C C9C C10C 156.50(17) . . . . ?
C6C N3C C5C C4C -0.34(19) . . . . ?
C9A N3A C5A C4A 177.86(16) . . . . ?
C9A N3A C6A N2A -178.27(16) . . . . ?
C9A C8A C7A N4A -1.0(3) . . . . ?
C9A C10A C11A N4A -1.5(3) . . . . ?
C4B N2B C6B N3B 0.28(19) . . . . ?
C9B N3B C5B C4B 176.62(16) . . . . ?
C9B N3B C6B N2B -176.73(15) . . . . ?
C9B C8B C7B N4B 0.1(3) . . . . ?
C9B C10B C11B N4B -0.8(3) . . . . ?
C3C N1C C2C C1C -115.37(17) . . . . ?
C3C C4C C5C N3C -177.24(18) . . . . ?
C8A C9A C10A C11A 0.8(3) . . . . ?
C3A N1A C2A C1A -117.12(17) . . . . ?
C3A C4A C5A N3A -178.66(17) . . . . ?
C5B N3B C9B C8B -171.01(17) . . . . ?
C5B N3B C9B C10B 7.7(3) . . . . ?
C5B N3B C6B N2B -0.4(2) . . . . ?
C5C N3C C9C C8C 161.98(17) . . . . ?
C5C N3C C9C C10C -18.7(2) . . . . ?
C5C N3C C6C N2C 0.38(19) . . . . ?
C5C C4C C3C N1C 173.78(18) . . . . ?
C5A N3A C9A C8A -146.87(18) . . . . ?
C5A N3A C9A C10A 32.2(3) . . . . ?
C5A N3A C6A N2A -1.0(2) . . . . ?
C5A C4A C3A N1A 178.76(19) . . . . ?
C6A N2A C4A C3A 178.27(15) . . . . ?
C6A N2A C4A C5A -0.59(19) . . . . ?
C6A N3A C9A C8A 29.9(3) . . . . ?
C6A N3A C9A C10A -151.01(18) . . . . ?
C6A N3A C5A C4A 0.6(2) . . . . ?
C7C N4C C11C C10C -1.3(3) . . . . ?
C7C C8C C9C N3C 178.30(16) . . . . ?
C7C C8C C9C C10C -1.0(3) . . . . ?
C1A N1 C1B C2B 143.70(15) . . . . ?
C1A N1 C1C C2C -84.48(17) . . . . ?
C6B N2B C4B C3B -179.74(15) . . . . ?
C6B N2B C4B C5B -0.09(19) . . . . ?
C6B N3B C9B C8B 4.7(3) . . . . ?
C6B N3B C9B C10B -176.59(18) . . . . ?
C6B N3B C5B C4B 0.28(19) . . . . ?
C2A N1A C3A C4A 178.74(15) . . . . ?
C7A N4A C11A C10A 0.9(3) . . . . ?
C1B N1 C1A C2A -86.00(17) . . . . ?
C1B N1 C1C C2C 141.83(15) . . . . ?
C11C N4C C7C C8C -0.2(3) . . . . ?
C10A C9A C8A C7A 0.3(3) . . . . ?
C2B N1B C3B C4B 176.92(14) . . . . ?
C1C N1 C1A C2A 140.35(15) . . . . ?
C1C N1 C1B C2B -82.75(18) . . . . ?
C8B C9B C10B C11B 2.1(3) . . . . ?
C10B C9B C8B C7B -1.8(3) . . . . ?
C2C N1C C3C C4C 178.58(15) . . . . ?
C7B N4B C11B C10B -0.8(3) . . . . ?
C11A N4A C7A C8A 0.4(3) . . . . ?
C11B N4B C7B C8B 1.2(3) . . . . ?
Fe1 N2C C4C C3C 3.64(18) . . . . ?
Fe1 N2C C4C C5C -174.19(12) . . . . ?
Fe1 N2C C6C N3C 170.73(13) . . . . ?
Fe1 N1A C3A C4A -0.9(2) . . . . ?
Fe1 N1A C2A C1A 62.54(17) . . . . ?
Fe1 N1C C3C C4C 1.3(2) . . . . ?
Fe1 N1C C2C C1C 61.71(17) . . . . ?
Fe1 N1B C3B C4B 3.6(2) . . . . ?
Fe1 N1B C2B C1B 62.02(17) . . . . ?
Fe1 N2A C4A C3A 0.58(18) . . . . ?
Fe1 N2A C4A C5A -178.28(12) . . . . ?
Fe1 N2A C6A N3A 177.28(14) . . . . ?
Fe1 N2B C4B C3B 2.84(18) . . . . ?
Fe1 N2B C4B C5B -177.50(11) . . . . ?
Fe1 N2B C6B N3B 176.39(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_cut86_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.950 Why?  
RESPONSE: Data was collected on one goniometer geometry (phi) at the Australian Synchrotron which leaves blind regions covering the reciprocal sphere in low symmetry crystal systems such as monoclinic
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour Diffusion'
