data_ov_pmf_auto
_audit_creation_date               2025-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1.5(C24 H26 Cl4 Fe2 N6), 2.5(C H2 Cl2)'
_chemical_formula_sum              'C38.50 H44 Cl11 Fe3 N9'
_chemical_formula_weight           1190.32
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe' 'Fe' -1.1336 3.1974
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        '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                     41.6176(10)
_cell_length_b                     10.7884(2)
_cell_length_c                     22.8010(6)
_cell_angle_alpha                  90
_cell_angle_beta                   99.547(2)
_cell_angle_gamma                  90
_cell_volume                       10095.6(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      8629
_cell_measurement_temperature      298.15
_cell_measurement_theta_max        74.3400
_cell_measurement_theta_min        3.9180
_shelx_estimated_absorpt_T_max     0.368
_shelx_estimated_absorpt_T_min     0.189
_exptl_absorpt_coefficient_mu      12.496
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'metallic dark red'
_exptl_crystal_colour_lustre       metallic
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.566
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4824
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     0.368
_exptl_transmission_factor_min     0.189
_diffrn_reflns_av_R_equivalents    0.0488
_diffrn_reflns_av_unetI/netI       0.0457
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.952
_diffrn_reflns_limit_h_max         52
_diffrn_reflns_limit_h_min         -48
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              34334
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.952
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.545
_diffrn_reflns_theta_min           3.932
_diffrn_ambient_temperature        298.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.952
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         ?
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6413
_reflns_number_total               10116
_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           0.825
_refine_diff_density_min           -0.813
_refine_diff_density_rms           0.092
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       636
_refine_ls_number_reflns           10116
_refine_ls_number_restraints       350
_refine_ls_R_factor_all            0.1061
_refine_ls_R_factor_gt             0.0696
_refine_ls_restrained_S_all        1.032
_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)+(0.1304P)²+15.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1993
_refine_ls_wR_factor_ref           0.2304
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 Cl8-C39 \\sim Cl8-C01R
 with sigma of 0.02
 Cl10-C39 \\sim Cl9-C01R
 with sigma of 0.02
 Cl8-Cl10 \\sim Cl8-Cl9
 with sigma of 0.04
3. Rigid bond restraints
 N0, C0, C44, C45, C43, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45 \\sim C43 \\sim C46 \\sim N0 \\sim C0 \\sim C44: within 0.01A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 0.01A
C40 \\sim C42 \\sim N9 \\sim C41 \\sim C47 \\sim C48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C13 \\sim C17 \\sim N5 \\sim C16 \\sim C15: within 1A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1A
Uanis(C46) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C39) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(Cl9) \\sim Ueq, Uanis(C01R)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 Fe03, N11, C12, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Fe03, N0, C0, C44, C45, C43, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl8, C39, Cl10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl8, C01R, Cl9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Fe02, N10, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Fe02, N9, C42, C40, C48, C47, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C17, N5, C16, C15, C14, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H7BC)=Sof(H7BD)=Sof(N0)=Sof(C0)=Sof(H0)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(H45)=Sof(C43)=Sof(H43)=Sof(C46)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(N11)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(C10)=
 Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=FVAR(1)
 Sof(C01R)=Sof(H01A)=Sof(H01B)=Sof(Cl9)=1-FVAR(2)
 Sof(Cl10)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(2)
 Sof(N9)=Sof(C41)=Sof(H41)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C40)=
 Sof(H40)=Sof(C42)=Sof(H31C)=Sof(H31D)=1-FVAR(3)
 Sof(H31A)=Sof(H31B)=Sof(N10)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(H35)=Sof(C34)=
 Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=FVAR(3)
 Fixed Sof: H38A(0.5) H38B(0.5)
7.a Ternary CH refined with riding coordinates:
 N4(H4), N1(H1), N7(H7)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C6(H6A,H6B), C30(H30A,H30B), C7(H7BC,H7BD),
 C7(H7AA,H7AB), C31(H31C,H31D), C31(H31A,H31B), C38(H38A,H38B), C37(H37A,H37B),
 C39(H39A,H39B), C01R(H01A,H01B)
7.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C47(H47), C48(H48), C40(H40), C21(H21), C25(H25), C24(H24), C2(H2),
 C1(H1A), C4(H4A), C22(H22), C23(H23), C26(H26), C3(H3), C17(H17), C28(H28),
 C27(H27), C13(H13), C14(H14), C0(H0), C44(H44), C45(H45), C43(H43), C15(H15),
 C12(H12), C11(H11), C10(H10), C9(H9), C36(H36), C35(H35), C34(H34), C33(H33)
7.d Fitted hexagon refined as free rotating group:
 N9(C41,C47,C48,C40,C42), N0(C0,C44,C45,C43,C46), N11(C12,C11,C10,C9,C8),
 N10(C36,C35,C34,C33,C32)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Fe01 Fe 0.67697(2) 0.28508(8) 0.35628(4) 0.0562(2) Uani 1 1 d . . . . .
 Fe02 Fe 0.65880(2) 0.07269(8) 0.22833(4) 0.0599(3) Uani 1 1 d . . . . .
 Fe03 Fe 0.53387(2) 0.58905(9) 0.48699(4) 0.0649(3) Uani 1 1 d . . . . .
 Cl5 Cl 0.67920(4) 0.29220(12) 0.24627(6) 0.0642(3) Uani 1 1 d . . . . .
 Cl4 Cl 0.67084(4) 0.05292(12) 0.34148(6) 0.0671(4) Uani 1 1 d . . . . .
 Cl12 Cl 0.52711(4) 0.37545(15) 0.52761(8) 0.0771(4) Uani 1 1 d . . . . .
 Cl6 Cl 0.60252(4) 0.11051(15) 0.21615(8) 0.0767(4) Uani 1 1 d . . . . .
 Cl3 Cl 0.73333(4) 0.30278(18) 0.39157(10) 0.0965(6) Uani 1 1 d . . . . .
 Cl11 Cl 0.53741(5) 0.5239(2) 0.39005(8) 0.0941(6) Uani 1 1 d . . . . .
 Cl2 Cl 0.76025(8) -0.1255(3) 0.46669(16) 0.1629(13) Uani 1 1 d . . . . .
 Cl7 Cl 0.53453(7) 0.2557(4) 0.25203(19) 0.1770(14) Uani 1 1 d . . . . .
 Cl1 Cl 0.77121(8) -0.0126(5) 0.36052(16) 0.213(2) Uani 1 1 d . . . . .
 Cl8 Cl 0.54370(9) 0.6369(5) 0.23249(18) 0.1889(15) Uani 1 1 d D . . . .
 N4 N 0.62269(11) 0.2967(4) 0.3336(2) 0.0580(10) Uani 1 1 d . . . . .
 H4 H 0.615947 0.241093 0.299797 0.070 Uiso 1 1 calc R U . . .
 N8 N 0.66226(13) 0.0713(4) 0.1327(2) 0.0665(12) Uani 1 1 d . . . . .
 N6 N 0.66653(12) 0.4860(4) 0.3587(2) 0.0603(11) Uani 1 1 d . . . . .
 N5 N 0.66124(14) 0.2690(4) 0.4432(2) 0.0693(11) Uani 1 1 d . . . . .
 N2 N 0.58564(12) 0.5895(4) 0.5251(2) 0.0660(12) Uani 1 1 d . . . . .
 N9 N 0.6563(5) -0.1300(13) 0.2158(12) 0.084(5) Uani 0.50(6) 1 d G U P A 2
 C41 C 0.6263(5) -0.1879(19) 0.2010(14) 0.091(6) Uani 0.50(6) 1 d G U P A 2
 H41 H 0.607289 -0.140722 0.194443 0.109 Uiso 0.50(6) 1 calc R U P A 2
 C47 C 0.6245(7) -0.316(2) 0.1961(13) 0.098(5) Uani 0.50(6) 1 d G U P A 2
 H47 H 0.604358 -0.354906 0.186148 0.118 Uiso 0.50(6) 1 calc R U P A 2
 C48 C 0.6528(10) -0.3867(13) 0.2059(11) 0.098(6) Uani 0.50(6) 1 d G U P A 2
 H48 H 0.651662 -0.472555 0.202570 0.118 Uiso 0.50(6) 1 calc R U P A 2
 C40 C 0.6829(8) -0.329(2) 0.2207(9) 0.090(5) Uani 0.50(6) 1 d G U P A 2
 H40 H 0.701897 -0.376021 0.227289 0.108 Uiso 0.50(6) 1 calc R U P A 2
 C42 C 0.6847(5) -0.201(2) 0.2257(10) 0.085(5) Uani 0.50(6) 1 d G U P A 2
 Cl10 Cl 0.5141(13) 0.876(3) 0.203(2) 0.281(16) Uani 0.193(17) 1 d D U P B 1
 C20 C 0.63542(15) 0.5190(5) 0.3416(2) 0.0592(13) Uani 1 1 d . . . . .
 N1 N 0.53446(14) 0.6562(6) 0.5797(3) 0.0828(16) Uani 1 1 d . . . . .
 H1 H 0.516142 0.617030 0.594577 0.099 Uiso 1 1 calc R U . . .
 N7 N 0.71061(13) 0.0241(5) 0.2277(3) 0.0796(15) Uani 1 1 d . . . . .
 H7 H 0.723799 0.068357 0.260788 0.095 Uiso 1 1 calc R U . . .
 C5 C 0.59287(15) 0.6139(5) 0.5833(3) 0.0642(14) Uani 1 1 d . . . . .
 C16 C 0.62966(18) 0.2672(5) 0.4422(3) 0.0720(13) Uani 1 1 d . . . . .
 C21 C 0.62521(19) 0.6424(6) 0.3458(3) 0.0774(18) Uani 1 1 d . . . . .
 H21 H 0.603347 0.663625 0.335384 0.093 Uiso 1 1 calc R U . . .
 C19 C 0.61249(16) 0.4211(5) 0.3142(3) 0.0688(15) Uani 1 1 d . . . . .
 H19A H 0.591098 0.436999 0.324169 0.083 Uiso 1 1 calc R U . . .
 H19B H 0.610641 0.425727 0.271279 0.083 Uiso 1 1 calc R U . . .
 C25 C 0.63692(18) 0.0661(6) 0.0882(3) 0.0747(17) Uani 1 1 d . . . . .
 H25 H 0.615798 0.070562 0.096473 0.090 Uiso 1 1 calc R U . . .
 C18 C 0.60814(16) 0.2487(7) 0.3837(3) 0.0773(16) Uani 1 1 d . . . . .
 H18A H 0.603755 0.160915 0.377719 0.093 Uiso 1 1 calc R U . . .
 H18B H 0.587521 0.290224 0.384236 0.093 Uiso 1 1 calc R U . . .
 C24 C 0.68787(17) 0.5746(6) 0.3794(3) 0.0760(17) Uani 1 1 d . . . . .
 H24 H 0.709485 0.552419 0.392241 0.091 Uiso 1 1 calc R U . . .
 C2 C 0.64185(19) 0.6003(7) 0.5196(4) 0.092(2) Uani 1 1 d . . . . .
 H2 H 0.658480 0.593598 0.497111 0.111 Uiso 1 1 calc R U . . .
 C1 C 0.60999(16) 0.5848(6) 0.4931(3) 0.0741(16) Uani 1 1 d . . . . .
 H1A H 0.605166 0.570869 0.452330 0.089 Uiso 1 1 calc R U . . .
 C4 C 0.62407(18) 0.6320(6) 0.6107(3) 0.0780(18) Uani 1 1 d . . . . .
 H4A H 0.628497 0.649016 0.651224 0.094 Uiso 1 1 calc R U . . .
 C29 C 0.69266(17) 0.0626(6) 0.1199(3) 0.0739(17) Uani 1 1 d . . . . .
 C22 C 0.6483(2) 0.7317(6) 0.3656(3) 0.086(2) Uani 1 1 d . . . . .
 H22 H 0.642208 0.814438 0.367077 0.103 Uiso 1 1 calc R U . . .
 C23 C 0.6791(2) 0.6985(6) 0.3825(3) 0.090(2) Uani 1 1 d . . . . .
 H23 H 0.694751 0.757741 0.396416 0.108 Uiso 1 1 calc R U . . .
 C26 C 0.6421(3) 0.0540(7) 0.0291(3) 0.097(2) Uani 1 1 d . . . . .
 H26 H 0.624357 0.051647 -0.001718 0.116 Uiso 1 1 calc R U . . .
 C3 C 0.64900(19) 0.6251(7) 0.5784(4) 0.091(2) Uani 1 1 d . . . . .
 H3 H 0.670461 0.637406 0.596618 0.109 Uiso 1 1 calc R U . . .
 C6 C 0.56434(18) 0.6131(8) 0.6166(3) 0.087(2) Uani 1 1 d . . . . .
 H6A H 0.561071 0.529593 0.630223 0.105 Uiso 1 1 calc R U . . .
 H6B H 0.569283 0.666019 0.651345 0.105 Uiso 1 1 calc R U . . .
 C17 C 0.6819(2) 0.2726(6) 0.4961(3) 0.0870(16) Uani 1 1 d . . . . .
 H17 H 0.704269 0.272530 0.496434 0.104 Uiso 1 1 calc R U . . .
 C30 C 0.71974(17) 0.0714(8) 0.1722(3) 0.092(2) Uani 1 1 d . . . . .
 H30A H 0.738349 0.024965 0.163563 0.110 Uiso 1 1 calc R U . . .
 H30B H 0.726305 0.157447 0.177917 0.110 Uiso 1 1 calc R U . . .
 C28 C 0.6981(2) 0.0476(7) 0.0633(4) 0.091(2) Uani 1 1 d . . . . .
 H28 H 0.719345 0.038399 0.056207 0.110 Uiso 1 1 calc R U . . .
 C7 C 0.5294(2) 0.7871(9) 0.5799(5) 0.122(3) Uani 1 1 d . . . . .
 H7BC H 0.541459 0.820426 0.616516 0.146 Uiso 0.53(4) 1 calc R U P C 2
 H7BD H 0.506456 0.802276 0.580285 0.146 Uiso 0.53(4) 1 calc R U P C 2
 H7AA H 0.506728 0.801854 0.582866 0.146 Uiso 0.47(4) 1 calc R U P C 1
 H7AB H 0.542458 0.820631 0.615514 0.146 Uiso 0.47(4) 1 calc R U P C 1
 C27 C 0.6731(2) 0.0457(7) 0.0168(4) 0.097(2) Uani 1 1 d . . . . .
 H27 H 0.676866 0.039010 -0.022160 0.117 Uiso 1 1 calc R U . . .
 C13 C 0.6704(2) 0.2762(8) 0.5484(4) 0.1027(17) Uani 1 1 d . U . . .
 H13 H 0.684835 0.276786 0.584192 0.123 Uiso 1 1 calc R U . . .
 C14 C 0.6393(2) 0.2787(8) 0.5483(4) 0.1078(18) Uani 1 1 d . U . . .
 H14 H 0.631990 0.284003 0.584533 0.129 Uiso 1 1 calc R U . . .
 N0 N 0.5428(6) 0.7859(9) 0.4759(8) 0.083(4) Uani 0.53(4) 1 d G U P C 2
 C0 C 0.5483(6) 0.8323(16) 0.4215(7) 0.099(5) Uani 0.53(4) 1 d G U P C 2
 H0 H 0.550041 0.778395 0.390383 0.119 Uiso 0.53(4) 1 calc R U P C 2
 C44 C 0.5513(4) 0.9594(18) 0.4138(9) 0.110(6) Uani 0.53(4) 1 d G U P C 2
 H44 H 0.554953 0.990443 0.377434 0.132 Uiso 0.53(4) 1 calc R U P C 2
 C45 C 0.5487(4) 1.0399(10) 0.4603(13) 0.104(6) Uani 0.53(4) 1 d G U P C 2
 H45 H 0.550683 1.124946 0.455159 0.125 Uiso 0.53(4) 1 calc R U P C 2
 C43 C 0.5432(4) 0.9935(12) 0.5147(11) 0.103(5) Uani 0.53(4) 1 d G U P C 2
 H43 H 0.541502 1.047404 0.545833 0.124 Uiso 0.53(4) 1 calc R U P C 2
 C46 C 0.5403(5) 0.8664(14) 0.5224(7) 0.083(4) Uani 0.53(4) 1 d G U P C 2
 C15 C 0.6158(2) 0.2738(7) 0.4951(3) 0.0901(17) Uani 1 1 d . . . . .
 H15 H 0.593452 0.274714 0.495046 0.108 Uiso 1 1 calc R U . . .
 C31 C 0.7160(2) -0.1084(8) 0.2382(5) 0.124(3) Uani 1 1 d . . . . .
 H31C H 0.726105 -0.119107 0.279392 0.149 Uiso 0.50(6) 1 calc R U P A 2
 H31D H 0.731584 -0.136007 0.213793 0.149 Uiso 0.50(6) 1 calc R U P A 2
 H31A H 0.731378 -0.137920 0.213793 0.149 Uiso 0.50(6) 1 calc R U P A 1
 H31B H 0.725612 -0.121124 0.279517 0.149 Uiso 0.50(6) 1 calc R U P A 1
 C38 C 0.500000 0.3438(15) 0.250000 0.137(5) Uani 1 2 d S T P . .
 H38A H 0.497434 0.396801 0.215159 0.165 Uiso 0.5 1 calc R U P . .
 H38B H 0.502566 0.396802 0.284840 0.165 Uiso 0.5 1 calc R U P . .
 C37 C 0.7526(3) -0.0031(9) 0.4234(5) 0.131(4) Uani 1 1 d . . . . .
 H37A H 0.760276 0.070591 0.445803 0.157 Uiso 1 1 calc R U . . .
 H37B H 0.729236 0.004729 0.411145 0.157 Uiso 1 1 calc R U . . .
 C39 C 0.5396(14) 0.791(3) 0.251(2) 0.14(2) Uani 0.193(17) 1 d D U P B 1
 H39A H 0.532547 0.795007 0.288991 0.173 Uiso 0.193(17) 1 calc R U P B 1
 H39B H 0.560975 0.829647 0.255057 0.173 Uiso 0.193(17) 1 calc R U P B 1
 N11 N 0.5368(7) 0.7897(10) 0.4833(11) 0.089(6) Uani 0.47(4) 1 d G . P C 1
 C12 C 0.5435(6) 0.8611(16) 0.4360(11) 0.094(6) Uani 0.47(4) 1 d G . P C 1
 H12 H 0.544320 0.824124 0.399420 0.113 Uiso 0.47(4) 1 calc R U P C 1
 C11 C 0.5490(5) 0.9876(14) 0.4434(14) 0.118(8) Uani 0.47(4) 1 d G . P C 1
 H11 H 0.553539 1.035323 0.411790 0.142 Uiso 0.47(4) 1 calc R U P C 1
 C10 C 0.5478(5) 1.0428(10) 0.4981(16) 0.112(7) Uani 0.47(4) 1 d G . P C 1
 H10 H 0.551507 1.127477 0.503035 0.135 Uiso 0.47(4) 1 calc R U P C 1
 C9 C 0.5411(5) 0.9715(16) 0.5453(13) 0.106(7) Uani 0.47(4) 1 d G . P C 1
 H9 H 0.540257 1.008435 0.581912 0.127 Uiso 0.47(4) 1 calc R U P C 1
 C8 C 0.5355(6) 0.8450(15) 0.5379(11) 0.096(6) Uani 0.47(4) 1 d G . P C 1
 C01R C 0.5249(4) 0.7360(13) 0.1791(6) 0.136(5) Uani 0.807(17) 1 d D U P B 2
 H01A H 0.529663 0.710017 0.140753 0.163 Uiso 0.807(17) 1 calc R U P B 2
 H01B H 0.501553 0.730680 0.177709 0.163 Uiso 0.807(17) 1 calc R U P B 2
 Cl9 Cl 0.5365(3) 0.8825(6) 0.1909(4) 0.229(4) Uani 0.807(17) 1 d D U P B 2
 N10 N 0.6586(4) -0.1236(10) 0.2238(10) 0.067(4) Uani 0.50(6) 1 d G . P A 1
 C36 C 0.6316(5) -0.2012(14) 0.2147(10) 0.064(4) Uani 0.50(6) 1 d G . P A 1
 H36 H 0.610781 -0.168210 0.212835 0.077 Uiso 0.50(6) 1 calc R U P A 1
 C35 C 0.6356(7) -0.3282(13) 0.2084(9) 0.074(5) Uani 0.50(6) 1 d G . P A 1
 H35 H 0.617515 -0.380066 0.202313 0.089 Uiso 0.50(6) 1 calc R U P A 1
 C34 C 0.6667(8) -0.3775(12) 0.2112(9) 0.077(5) Uani 0.50(6) 1 d G . P A 1
 H34 H 0.669372 -0.462426 0.206962 0.093 Uiso 0.50(6) 1 calc R U P A 1
 C33 C 0.6937(6) -0.2999(19) 0.2203(9) 0.077(5) Uani 0.50(6) 1 d G . P A 1
 H33 H 0.714494 -0.332928 0.222134 0.092 Uiso 0.50(6) 1 calc R U P A 1
 C32 C 0.6897(4) -0.1730(18) 0.2266(9) 0.066(4) Uani 0.50(6) 1 d G . P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Fe01 Cl5 2.5267(16) . ?
 Fe01 Cl4 2.5344(15) . ?
 Fe01 Cl3 2.3576(19) . ?
 Fe01 N4 2.236(5) . ?
 Fe01 N6 2.213(5) . ?
 Fe01 N5 2.194(5) . ?
 Fe02 Cl5 2.5262(15) . ?
 Fe02 Cl4 2.5542(17) . ?
 Fe02 Cl6 2.3481(18) . ?
 Fe02 N8 2.208(5) . ?
 Fe02 N9 2.206(15) . ?
 Fe02 N7 2.221(5) . ?
 Fe02 N10 2.120(11) . ?
 Fe03 Cl12 2.5334(18) 5_666 ?
 Fe03 Cl12 2.5168(19) . ?
 Fe03 Cl11 2.3472(19) . ?
 Fe03 N2 2.186(5) . ?
 Fe03 N1 2.231(5) . ?
 Fe03 N0 2.178(10) . ?
 Fe03 N11 2.171(10) . ?
 Cl2 C37 1.646(9) . ?
 Cl7 C38 1.717(9) . ?
 Cl1 C37 1.743(12) . ?
 Cl8 C39 1.73(2) . ?
 Cl8 C01R 1.708(13) . ?
 N4 H4 0.9800 . ?
 N4 C19 1.454(7) . ?
 N4 C18 1.472(7) . ?
 N8 C25 1.338(8) . ?
 N8 C29 1.348(8) . ?
 N6 C20 1.337(8) . ?
 N6 C24 1.336(8) . ?
 N5 C16 1.311(9) . ?
 N5 C17 1.361(9) . ?
 N2 C5 1.337(7) . ?
 N2 C1 1.345(8) . ?
 N9 C41 1.3900 . ?
 N9 C42 1.3900 . ?
 C41 H41 0.9300 . ?
 C41 C47 1.3900 . ?
 C47 H47 0.9300 . ?
 C47 C48 1.3900 . ?
 C48 H48 0.9300 . ?
 C48 C40 1.3900 . ?
 C40 H40 0.9300 . ?
 C40 C42 1.3900 . ?
 C42 C31 1.62(3) . ?
 Cl10 C39 1.66(2) . ?
 C20 C21 1.406(8) . ?
 C20 C19 1.490(8) . ?
 N1 H1 0.9800 . ?
 N1 C6 1.457(9) . ?
 N1 C7 1.428(10) . ?
 N7 H7 0.9800 . ?
 N7 C30 1.472(9) . ?
 N7 C31 1.460(10) . ?
 C5 C4 1.358(9) . ?
 C5 C6 1.511(9) . ?
 C16 C18 1.493(10) . ?
 C16 C15 1.421(10) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.381(10) . ?
 C19 H19A 0.9700 . ?
 C19 H19B 0.9700 . ?
 C25 H25 0.9300 . ?
 C25 C26 1.407(10) . ?
 C18 H18A 0.9700 . ?
 C18 H18B 0.9700 . ?
 C24 H24 0.9300 . ?
 C24 C23 1.391(10) . ?
 C2 H2 0.9300 . ?
 C2 C1 1.373(11) . ?
 C2 C3 1.351(12) . ?
 C1 H1A 0.9300 . ?
 C4 H4A 0.9300 . ?
 C4 C3 1.370(11) . ?
 C29 C30 1.502(10) . ?
 C29 C28 1.358(10) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.326(11) . ?
 C23 H23 0.9300 . ?
 C26 H26 0.9300 . ?
 C26 C27 1.368(12) . ?
 C3 H3 0.9300 . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C17 H17 0.9300 . ?
 C17 C13 1.356(11) . ?
 C30 H30A 0.9700 . ?
 C30 H30B 0.9700 . ?
 C28 H28 0.9300 . ?
 C28 C27 1.358(12) . ?
 C7 H7BC 0.9700 . ?
 C7 H7BD 0.9700 . ?
 C7 H7AA 0.9700 . ?
 C7 H7AB 0.9700 . ?
 C7 C46 1.69(2) . ?
 C7 C8 1.20(3) . ?
 C27 H27 0.9300 . ?
 C13 H13 0.9300 . ?
 C13 C14 1.292(12) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.428(12) . ?
 N0 C0 1.3900 . ?
 N0 C46 1.3900 . ?
 C0 H0 0.9300 . ?
 C0 C44 1.3900 . ?
 C44 H44 0.9300 . ?
 C44 C45 1.3900 . ?
 C45 H45 0.9300 . ?
 C45 C43 1.3900 . ?
 C43 H43 0.9300 . ?
 C43 C46 1.3900 . ?
 C15 H15 0.9300 . ?
 C31 H31C 0.9700 . ?
 C31 H31D 0.9700 . ?
 C31 H31A 0.9700 . ?
 C31 H31B 0.9700 . ?
 C31 C32 1.29(2) . ?
 C38 H38A 0.9700 . ?
 C38 H38B 0.9700 . ?
 C37 H37A 0.9700 . ?
 C37 H37B 0.9700 . ?
 C39 H39A 0.9700 . ?
 C39 H39B 0.9700 . ?
 N11 C12 1.3900 . ?
 N11 C8 1.3900 . ?
 C12 H12 0.9300 . ?
 C12 C11 1.3900 . ?
 C11 H11 0.9300 . ?
 C11 C10 1.3900 . ?
 C10 H10 0.9300 . ?
 C10 C9 1.3900 . ?
 C9 H9 0.9300 . ?
 C9 C8 1.3900 . ?
 C01R H01A 0.9700 . ?
 C01R H01B 0.9700 . ?
 C01R Cl9 1.660(15) . ?
 N10 C36 1.3900 . ?
 N10 C32 1.3900 . ?
 C36 H36 0.9300 . ?
 C36 C35 1.3900 . ?
 C35 H35 0.9300 . ?
 C35 C34 1.3900 . ?
 C34 H34 0.9300 . ?
 C34 C33 1.3900 . ?
 C33 H33 0.9300 . ?
 C33 C32 1.3900 . ?

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
 Cl5 Fe01 Cl4 85.26(5) . . ?
 Cl3 Fe01 Cl5 97.94(7) . . ?
 Cl3 Fe01 Cl4 101.42(7) . . ?
 N4 Fe01 Cl5 88.33(12) . . ?
 N4 Fe01 Cl4 87.07(12) . . ?
 N4 Fe01 Cl3 169.79(13) . . ?
 N6 Fe01 Cl5 92.01(12) . . ?
 N6 Fe01 Cl4 162.81(14) . . ?
 N6 Fe01 Cl3 95.77(14) . . ?
 N6 Fe01 N4 75.88(17) . . ?
 N5 Fe01 Cl5 164.68(16) . . ?
 N5 Fe01 Cl4 90.22(13) . . ?
 N5 Fe01 Cl3 97.30(16) . . ?
 N5 Fe01 N4 76.82(19) . . ?
 N5 Fe01 N6 88.00(17) . . ?
 Cl5 Fe02 Cl4 84.85(5) . . ?
 Cl6 Fe02 Cl5 99.10(6) . . ?
 Cl6 Fe02 Cl4 99.13(6) . . ?
 N8 Fe02 Cl5 95.22(13) . . ?
 N8 Fe02 Cl4 164.26(15) . . ?
 N8 Fe02 Cl6 96.40(15) . . ?
 N8 Fe02 N7 76.7(2) . . ?
 N9 Fe02 Cl5 163.2(6) . . ?
 N9 Fe02 Cl4 92.6(7) . . ?
 N9 Fe02 Cl6 97.7(6) . . ?
 N9 Fe02 N8 82.8(7) . . ?
 N9 Fe02 N7 77.8(6) . . ?
 N7 Fe02 Cl5 85.51(16) . . ?
 N7 Fe02 Cl4 87.62(16) . . ?
 N7 Fe02 Cl6 172.10(16) . . ?
 N10 Fe02 Cl5 160.5(5) . . ?
 N10 Fe02 Cl4 88.0(6) . . ?
 N10 Fe02 Cl6 99.9(5) . . ?
 N10 Fe02 N8 86.9(6) . . ?
 N10 Fe02 N7 76.1(5) . . ?
 Cl12 Fe03 Cl12 90.92(6) . 5_666 ?
 Cl11 Fe03 Cl12 95.78(8) . . ?
 Cl11 Fe03 Cl12 98.01(7) . 5_666 ?
 N2 Fe03 Cl12 162.14(14) . 5_666 ?
 N2 Fe03 Cl12 91.07(14) . . ?
 N2 Fe03 Cl11 99.44(14) . . ?
 N2 Fe03 N1 76.5(2) . . ?
 N1 Fe03 Cl12 86.14(18) . . ?
 N1 Fe03 Cl12 85.92(15) . 5_666 ?
 N1 Fe03 Cl11 175.58(16) . . ?
 N0 Fe03 Cl12 165.3(5) . . ?
 N0 Fe03 Cl11 98.3(5) . . ?
 N0 Fe03 N2 82.4(7) . . ?
 N0 Fe03 N1 79.6(5) . . ?
 N11 Fe03 Cl12 84.5(8) . 5_666 ?
 N11 Fe03 Cl12 159.7(6) . . ?
 N11 Fe03 Cl11 104.4(6) . . ?
 N11 Fe03 N2 87.5(8) . . ?
 N11 Fe03 N1 73.8(7) . . ?
 Fe02 Cl5 Fe01 93.76(5) . . ?
 Fe01 Cl4 Fe02 92.90(5) . . ?
 Fe03 Cl12 Fe03 89.08(6) . 5_666 ?
 Fe01 N4 H4 107.1 . . ?
 C19 N4 Fe01 110.8(4) . . ?
 C19 N4 H4 107.1 . . ?
 C19 N4 C18 115.1(5) . . ?
 C18 N4 Fe01 109.3(4) . . ?
 C18 N4 H4 107.1 . . ?
 C25 N8 Fe02 125.2(5) . . ?
 C25 N8 C29 118.9(6) . . ?
 C29 N8 Fe02 115.6(4) . . ?
 C20 N6 Fe01 116.0(4) . . ?
 C24 N6 Fe01 126.0(5) . . ?
 C24 N6 C20 117.9(5) . . ?
 C16 N5 Fe01 115.8(4) . . ?
 C16 N5 C17 119.9(6) . . ?
 C17 N5 Fe01 124.0(5) . . ?
 C5 N2 Fe03 116.1(4) . . ?
 C5 N2 C1 118.8(6) . . ?
 C1 N2 Fe03 124.4(4) . . ?
 C41 N9 Fe02 119.8(11) . . ?
 C41 N9 C42 120.0 . . ?
 C42 N9 Fe02 120.1(11) . . ?
 N9 C41 H41 120.0 . . ?
 N9 C41 C47 120.0 . . ?
 C47 C41 H41 120.0 . . ?
 C41 C47 H47 120.0 . . ?
 C41 C47 C48 120.0 . . ?
 C48 C47 H47 120.0 . . ?
 C47 C48 H48 120.0 . . ?
 C40 C48 C47 120.0 . . ?
 C40 C48 H48 120.0 . . ?
 C48 C40 H40 120.0 . . ?
 C48 C40 C42 120.0 . . ?
 C42 C40 H40 120.0 . . ?
 N9 C42 C31 109.1(14) . . ?
 C40 C42 N9 120.0 . . ?
 C40 C42 C31 130.8(14) . . ?
 N6 C20 C21 121.4(6) . . ?
 N6 C20 C19 117.1(5) . . ?
 C21 C20 C19 121.3(6) . . ?
 Fe03 N1 H1 107.5 . . ?
 C6 N1 Fe03 108.6(4) . . ?
 C6 N1 H1 107.5 . . ?
 C7 N1 Fe03 110.2(5) . . ?
 C7 N1 H1 107.5 . . ?
 C7 N1 C6 115.2(6) . . ?
 Fe02 N7 H7 107.5 . . ?
 C30 N7 Fe02 108.2(4) . . ?
 C30 N7 H7 107.5 . . ?
 C31 N7 Fe02 110.6(5) . . ?
 C31 N7 H7 107.5 . . ?
 C31 N7 C30 115.2(7) . . ?
 N2 C5 C4 121.7(6) . . ?
 N2 C5 C6 115.6(5) . . ?
 C4 C5 C6 122.7(6) . . ?
 N5 C16 C18 117.9(6) . . ?
 N5 C16 C15 122.1(7) . . ?
 C15 C16 C18 119.9(7) . . ?
 C20 C21 H21 120.6 . . ?
 C22 C21 C20 118.8(7) . . ?
 C22 C21 H21 120.6 . . ?
 N4 C19 C20 113.1(5) . . ?
 N4 C19 H19A 109.0 . . ?
 N4 C19 H19B 109.0 . . ?
 C20 C19 H19A 109.0 . . ?
 C20 C19 H19B 109.0 . . ?
 H19A C19 H19B 107.8 . . ?
 N8 C25 H25 119.8 . . ?
 N8 C25 C26 120.3(7) . . ?
 C26 C25 H25 119.8 . . ?
 N4 C18 C16 112.6(5) . . ?
 N4 C18 H18A 109.1 . . ?
 N4 C18 H18B 109.1 . . ?
 C16 C18 H18A 109.1 . . ?
 C16 C18 H18B 109.1 . . ?
 H18A C18 H18B 107.8 . . ?
 N6 C24 H24 118.6 . . ?
 N6 C24 C23 122.7(7) . . ?
 C23 C24 H24 118.6 . . ?
 C1 C2 H2 120.0 . . ?
 C3 C2 H2 120.0 . . ?
 C3 C2 C1 119.9(7) . . ?
 N2 C1 C2 121.0(7) . . ?
 N2 C1 H1A 119.5 . . ?
 C2 C1 H1A 119.5 . . ?
 C5 C4 H4A 120.1 . . ?
 C5 C4 C3 119.8(7) . . ?
 C3 C4 H4A 120.1 . . ?
 N8 C29 C30 115.5(6) . . ?
 N8 C29 C28 121.7(7) . . ?
 C28 C29 C30 122.8(7) . . ?
 C21 C22 H22 120.2 . . ?
 C23 C22 C21 119.6(7) . . ?
 C23 C22 H22 120.2 . . ?
 C24 C23 H23 120.2 . . ?
 C22 C23 C24 119.6(7) . . ?
 C22 C23 H23 120.2 . . ?
 C25 C26 H26 120.0 . . ?
 C27 C26 C25 120.1(8) . . ?
 C27 C26 H26 120.0 . . ?
 C2 C3 C4 118.8(7) . . ?
 C2 C3 H3 120.6 . . ?
 C4 C3 H3 120.6 . . ?
 N1 C6 C5 112.0(6) . . ?
 N1 C6 H6A 109.2 . . ?
 N1 C6 H6B 109.2 . . ?
 C5 C6 H6A 109.2 . . ?
 C5 C6 H6B 109.2 . . ?
 H6A C6 H6B 107.9 . . ?
 N5 C17 H17 119.4 . . ?
 C13 C17 N5 121.1(8) . . ?
 C13 C17 H17 119.4 . . ?
 N7 C30 C29 113.2(6) . . ?
 N7 C30 H30A 108.9 . . ?
 N7 C30 H30B 108.9 . . ?
 C29 C30 H30A 108.9 . . ?
 C29 C30 H30B 108.9 . . ?
 H30A C30 H30B 107.8 . . ?
 C29 C28 H28 119.4 . . ?
 C29 C28 C27 121.1(8) . . ?
 C27 C28 H28 119.4 . . ?
 N1 C7 H7BC 108.2 . . ?
 N1 C7 H7BD 108.2 . . ?
 N1 C7 H7AA 108.0 . . ?
 N1 C7 H7AB 108.0 . . ?
 N1 C7 C46 116.2(8) . . ?
 H7BC C7 H7BD 107.4 . . ?
 H7AA C7 H7AB 107.2 . . ?
 C46 C7 H7BC 108.2 . . ?
 C46 C7 H7BD 108.2 . . ?
 C8 C7 N1 117.4(11) . . ?
 C8 C7 H7AA 108.0 . . ?
 C8 C7 H7AB 108.0 . . ?
 C26 C27 H27 121.1 . . ?
 C28 C27 C26 117.8(8) . . ?
 C28 C27 H27 121.1 . . ?
 C17 C13 H13 120.1 . . ?
 C14 C13 C17 119.8(9) . . ?
 C14 C13 H13 120.1 . . ?
 C13 C14 H14 118.4 . . ?
 C13 C14 C15 123.1(9) . . ?
 C15 C14 H14 118.4 . . ?
 C0 N0 Fe03 120.8(9) . . ?
 C0 N0 C46 120.0 . . ?
 C46 N0 Fe03 119.0(9) . . ?
 N0 C0 H0 120.0 . . ?
 C44 C0 N0 120.0 . . ?
 C44 C0 H0 120.0 . . ?
 C0 C44 H44 120.0 . . ?
 C45 C44 C0 120.0 . . ?
 C45 C44 H44 120.0 . . ?
 C44 C45 H45 120.0 . . ?
 C44 C45 C43 120.0 . . ?
 C43 C45 H45 120.0 . . ?
 C45 C43 H43 120.0 . . ?
 C46 C43 C45 120.0 . . ?
 C46 C43 H43 120.0 . . ?
 N0 C46 C7 109.9(10) . . ?
 C43 C46 C7 129.8(11) . . ?
 C43 C46 N0 120.0 . . ?
 C16 C15 C14 113.8(8) . . ?
 C16 C15 H15 123.1 . . ?
 C14 C15 H15 123.1 . . ?
 C42 C31 H31C 107.7 . . ?
 C42 C31 H31D 107.7 . . ?
 N7 C31 C42 118.3(9) . . ?
 N7 C31 H31C 107.7 . . ?
 N7 C31 H31D 107.7 . . ?
 N7 C31 H31A 108.9 . . ?
 N7 C31 H31B 108.9 . . ?
 H31C C31 H31D 107.1 . . ?
 H31A C31 H31B 107.7 . . ?
 C32 C31 N7 113.2(9) . . ?
 C32 C31 H31A 108.9 . . ?
 C32 C31 H31B 108.9 . . ?
 Cl7 C38 Cl7 112.7(9) . 2_655 ?
 Cl7 C38 H38A 109.0 2_655 . ?
 Cl7 C38 H38A 109.0 . . ?
 Cl7 C38 H38B 109.0 2_655 . ?
 Cl7 C38 H38B 109.0 . . ?
 H38A C38 H38B 107.8 . . ?
 Cl2 C37 Cl1 112.2(6) . . ?
 Cl2 C37 H37A 109.2 . . ?
 Cl2 C37 H37B 109.2 . . ?
 Cl1 C37 H37A 109.2 . . ?
 Cl1 C37 H37B 109.2 . . ?
 H37A C37 H37B 107.9 . . ?
 Cl8 C39 H39A 108.1 . . ?
 Cl8 C39 H39B 108.1 . . ?
 Cl10 C39 Cl8 117(2) . . ?
 Cl10 C39 H39A 108.1 . . ?
 Cl10 C39 H39B 108.1 . . ?
 H39A C39 H39B 107.3 . . ?
 C12 N11 Fe03 127.0(9) . . ?
 C12 N11 C8 120.0 . . ?
 C8 N11 Fe03 112.4(9) . . ?
 N11 C12 H12 120.0 . . ?
 C11 C12 N11 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C10 C11 C12 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C8 C9 C10 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C7 C8 N11 122.3(13) . . ?
 C7 C8 C9 117.7(13) . . ?
 C9 C8 N11 120.0 . . ?
 Cl8 C01R H01A 108.9 . . ?
 Cl8 C01R H01B 108.9 . . ?
 H01A C01R H01B 107.7 . . ?
 Cl9 C01R Cl8 113.3(8) . . ?
 Cl9 C01R H01A 108.9 . . ?
 Cl9 C01R H01B 108.9 . . ?
 C36 N10 Fe02 127.2(8) . . ?
 C36 N10 C32 120.0 . . ?
 C32 N10 Fe02 112.6(8) . . ?
 N10 C36 H36 120.0 . . ?
 N10 C36 C35 120.0 . . ?
 C35 C36 H36 120.0 . . ?
 C36 C35 H35 120.0 . . ?
 C36 C35 C34 120.0 . . ?
 C34 C35 H35 120.0 . . ?
 C35 C34 H34 120.0 . . ?
 C33 C34 C35 120.0 . . ?
 C33 C34 H34 120.0 . . ?
 C34 C33 H33 120.0 . . ?
 C32 C33 C34 120.0 . . ?
 C32 C33 H33 120.0 . . ?
 C31 C32 N10 123.7(12) . . ?
 C31 C32 C33 116.2(12) . . ?
 C33 C32 N10 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Fe01 N4 C19 C20 -29.5(6) . . . . ?
 Fe01 N4 C18 C16 29.4(6) . . . . ?
 Fe01 N6 C20 C21 174.7(4) . . . . ?
 Fe01 N6 C20 C19 -9.3(6) . . . . ?
 Fe01 N6 C24 C23 -176.4(5) . . . . ?
 Fe01 N5 C16 C18 12.9(7) . . . . ?
 Fe01 N5 C16 C15 -171.5(5) . . . . ?
 Fe01 N5 C17 C13 172.5(6) . . . . ?
 Fe02 N8 C25 C26 -174.0(5) . . . . ?
 Fe02 N8 C29 C30 -7.5(7) . . . . ?
 Fe02 N8 C29 C28 172.9(6) . . . . ?
 Fe02 N9 C41 C47 -176.8(14) . . . . ?
 Fe02 N9 C42 C40 176.7(14) . . . . ?
 Fe02 N9 C42 C31 -6.6(14) . . . . ?
 Fe02 N7 C30 C29 -36.2(7) . . . . ?
 Fe02 N7 C31 C42 20.6(13) . . . . ?
 Fe02 N7 C31 C32 21.0(15) . . . . ?
 Fe02 N10 C36 C35 175.1(14) . . . . ?
 Fe02 N10 C32 C31 8.3(17) . . . . ?
 Fe02 N10 C32 C33 -175.8(12) . . . . ?
 Fe03 N2 C5 C4 -171.7(5) . . . . ?
 Fe03 N2 C5 C6 11.3(7) . . . . ?
 Fe03 N2 C1 C2 172.2(5) . . . . ?
 Fe03 N1 C6 C5 36.4(7) . . . . ?
 Fe03 N1 C7 C46 -25.5(11) . . . . ?
 Fe03 N1 C7 C8 -22.1(17) . . . . ?
 Fe03 N0 C0 C44 174.6(15) . . . . ?
 Fe03 N0 C46 C7 -1.1(11) . . . . ?
 Fe03 N0 C46 C43 -174.7(15) . . . . ?
 Fe03 N11 C12 C11 -170.9(19) . . . . ?
 Fe03 N11 C8 C7 -8.8(15) . . . . ?
 Fe03 N11 C8 C9 172.2(16) . . . . ?
 N8 C25 C26 C27 0.9(10) . . . . ?
 N8 C29 C30 N7 30.2(9) . . . . ?
 N8 C29 C28 C27 2.7(12) . . . . ?
 N6 C20 C21 C22 2.8(9) . . . . ?
 N6 C20 C19 N4 26.5(7) . . . . ?
 N6 C24 C23 C22 1.4(11) . . . . ?
 N5 C16 C18 N4 -29.2(8) . . . . ?
 N5 C16 C15 C14 -1.7(10) . . . . ?
 N5 C17 C13 C14 -1.4(12) . . . . ?
 N2 C5 C4 C3 -0.2(10) . . . . ?
 N2 C5 C6 N1 -32.9(8) . . . . ?
 N9 C41 C47 C48 0.0 . . . . ?
 N9 C42 C31 N7 -10.0(15) . . . . ?
 C41 N9 C42 C40 0.0 . . . . ?
 C41 N9 C42 C31 176.7(15) . . . . ?
 C41 C47 C48 C40 0.0 . . . . ?
 C47 C48 C40 C42 0.0 . . . . ?
 C48 C40 C42 N9 0.0 . . . . ?
 C48 C40 C42 C31 -175.9(18) . . . . ?
 C40 C42 C31 N7 166.2(11) . . . . ?
 C42 N9 C41 C47 0.0 . . . . ?
 C20 N6 C24 C23 -1.4(9) . . . . ?
 C20 C21 C22 C23 -2.8(10) . . . . ?
 N1 C7 C46 N0 18.6(12) . . . . ?
 N1 C7 C46 C43 -168.7(11) . . . . ?
 N1 C7 C8 N11 21.5(19) . . . . ?
 N1 C7 C8 C9 -159.5(11) . . . . ?
 N7 C31 C32 N10 -20.4(19) . . . . ?
 N7 C31 C32 C33 163.6(9) . . . . ?
 C5 N2 C1 C2 2.2(10) . . . . ?
 C5 C4 C3 C2 0.0(11) . . . . ?
 C16 N5 C17 C13 -1.0(10) . . . . ?
 C21 C20 C19 N4 -157.5(5) . . . . ?
 C21 C22 C23 C24 0.8(11) . . . . ?
 C19 N4 C18 C16 -96.0(7) . . . . ?
 C19 C20 C21 C22 -173.0(6) . . . . ?
 C25 N8 C29 C30 179.0(6) . . . . ?
 C25 N8 C29 C28 -0.6(10) . . . . ?
 C25 C26 C27 C28 1.0(12) . . . . ?
 C18 N4 C19 C20 95.1(6) . . . . ?
 C18 C16 C15 C14 173.8(6) . . . . ?
 C24 N6 C20 C21 -0.8(8) . . . . ?
 C24 N6 C20 C19 175.2(5) . . . . ?
 C1 N2 C5 C4 -0.9(9) . . . . ?
 C1 N2 C5 C6 -177.9(6) . . . . ?
 C1 C2 C3 C4 1.3(11) . . . . ?
 C4 C5 C6 N1 150.1(6) . . . . ?
 C29 N8 C25 C26 -1.1(9) . . . . ?
 C29 C28 C27 C26 -2.8(13) . . . . ?
 C3 C2 C1 N2 -2.5(11) . . . . ?
 C6 N1 C7 C46 97.7(11) . . . . ?
 C6 N1 C7 C8 101.1(16) . . . . ?
 C6 C5 C4 C3 176.6(7) . . . . ?
 C17 N5 C16 C18 -173.1(6) . . . . ?
 C17 N5 C16 C15 2.5(9) . . . . ?
 C17 C13 C14 C15 2.2(14) . . . . ?
 C30 N7 C31 C42 -102.5(12) . . . . ?
 C30 N7 C31 C32 -102.1(14) . . . . ?
 C30 C29 C28 C27 -176.9(7) . . . . ?
 C28 C29 C30 N7 -150.3(7) . . . . ?
 C7 N1 C6 C5 -87.6(8) . . . . ?
 C13 C14 C15 C16 -0.7(12) . . . . ?
 N0 C0 C44 C45 0.0 . . . . ?
 C0 N0 C46 C7 173.5(13) . . . . ?
 C0 N0 C46 C43 0.0 . . . . ?
 C0 C44 C45 C43 0.0 . . . . ?
 C44 C45 C43 C46 0.0 . . . . ?
 C45 C43 C46 C7 -172.1(16) . . . . ?
 C45 C43 C46 N0 0.0 . . . . ?
 C46 N0 C0 C44 0.0 . . . . ?
 C15 C16 C18 N4 155.0(6) . . . . ?
 C31 N7 C30 C29 88.2(8) . . . . ?
 N11 C12 C11 C10 0.0 . . . . ?
 C12 N11 C8 C7 179(2) . . . . ?
 C12 N11 C8 C9 0.0 . . . . ?
 C12 C11 C10 C9 0.0 . . . . ?
 C11 C10 C9 C8 0.0 . . . . ?
 C10 C9 C8 C7 -179(2) . . . . ?
 C10 C9 C8 N11 0.0 . . . . ?
 C8 N11 C12 C11 0.0 . . . . ?
 N10 C36 C35 C34 0.0 . . . . ?
 C36 N10 C32 C31 -175.9(19) . . . . ?
 C36 N10 C32 C33 0.0 . . . . ?
 C36 C35 C34 C33 0.0 . . . . ?
 C35 C34 C33 C32 0.0 . . . . ?
 C34 C33 C32 C31 176.2(17) . . . . ?
 C34 C33 C32 N10 0.0 . . . . ?
 C32 N10 C36 C35 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
