# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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 
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data_mo_mw538_0m
_database_code_depnum_ccdc_archive 'CCDC 2480167'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 Co N10 O4 S2, F6 P, 1.35(C H2 Cl2)'
_chemical_formula_sum            'C57.35 H66.70 Cl2.70 Co F6 N10 O4 P S2'
_chemical_formula_weight         1323.84
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9740(8)
_cell_length_b                   13.7037(9)
_cell_length_c                   17.0534(12)
_cell_angle_alpha                96.409(2)
_cell_angle_beta                 90.190(2)
_cell_angle_gamma                99.233(2)
_cell_volume                     2973.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0585 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1373
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28119
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.371
_diffrn_reflns_theta_max         23.371
_diffrn_reflns_theta_min         1.202
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                5744
_reflns_number_total             8607
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.918
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+14.4872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C58 \\sim Cl4-C58
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Cl3, C58, Cl4, H58A, H58B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C58(H58A,H58B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C18(H18), C32(H32), C25(H25), C53(H53), C44(H44),
 C46(H46), C6(H6), C31(H31), C34(H34), C36(H36), C54(H54), C16(H16), C26(H26)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C52(H52A,H52B,H52C), C28(H28A,H28B,H28C), C56(H56A,H56B,
 H56C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C29(H29A,H29B,H29C), C22(H22A,
 H22B,H22C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C)
;
_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
Co1 Co 0.60651(6) 0.43779(6) 0.70815(5) 0.0186(3) Uani 1 1 d . . . . .
S1 S 0.22780(12) 0.50689(12) 0.71602(10) 0.0242(4) Uani 1 1 d . . . . .
S2 S 0.43541(13) 0.20741(12) 0.88564(11) 0.0258(4) Uani 1 1 d . . . . .
P1 P 0.22684(15) 0.07020(14) 0.43243(13) 0.0352(5) Uani 1 1 d . . . . .
Cl2 Cl 1.03127(19) 0.32942(17) 0.53388(14) 0.0604(7) Uani 1 1 d . . . . .
Cl1 Cl 0.8878(2) 0.24640(18) 0.40377(16) 0.0698(7) Uani 1 1 d . . . . .
O1 O 0.1680(3) 0.5088(3) 0.6450(3) 0.0277(11) Uani 1 1 d . . . . .
O2 O 0.1734(3) 0.5291(3) 0.7878(3) 0.0295(12) Uani 1 1 d . . . . .
N3 N 0.4546(3) 0.4541(3) 0.6840(3) 0.0159(12) Uani 1 1 d . . . . .
F6 F 0.2411(4) -0.0108(3) 0.3611(3) 0.0525(13) Uani 1 1 d . . . . .
F4 F 0.2666(4) 0.0046(4) 0.4943(3) 0.0577(13) Uani 1 1 d . . . . .
N2 N 0.4796(4) 0.2535(4) 0.6375(3) 0.0189(12) Uani 1 1 d . . . . .
N8 N 0.5713(4) 0.3754(4) 0.8089(3) 0.0191(12) Uani 1 1 d . . . . .
O3 O 0.3883(4) 0.1452(3) 0.8187(3) 0.0395(13) Uani 1 1 d . . . . .
N9 N 0.5457(4) 0.5724(4) 0.8399(3) 0.0222(13) Uani 1 1 d . . . . .
N7 N 0.7855(4) 0.3761(4) 0.7809(3) 0.0209(13) Uani 1 1 d . . . . .
N6 N 0.8441(4) 0.4825(4) 0.7018(3) 0.0237(13) Uani 1 1 d . . . . .
O4 O 0.4093(4) 0.1750(4) 0.9620(3) 0.0404(13) Uani 1 1 d . . . . .
N5 N 0.6627(4) 0.4833(4) 0.5394(3) 0.0248(13) Uani 1 1 d . . . . .
N1 N 0.6398(4) 0.2351(4) 0.6208(3) 0.0213(13) Uani 1 1 d . . . . .
F3 F 0.2179(4) 0.1533(4) 0.5037(3) 0.0688(15) Uani 1 1 d . . . . .
N4 N 0.5892(4) 0.5906(4) 0.6094(3) 0.0229(13) Uani 1 1 d . . . . .
N10 N 0.6795(4) 0.6573(4) 0.7929(3) 0.0235(13) Uani 1 1 d . . . . .
F2 F 0.3467(4) 0.1175(4) 0.4235(3) 0.0840(19) Uani 1 1 d . . . . .
F5 F 0.1111(4) 0.0238(5) 0.4444(3) 0.0843(19) Uani 1 1 d . . . . .
C10 C 0.3716(5) 0.3792(4) 0.6895(4) 0.0196(15) Uani 1 1 d . . . . .
C5 C 0.3840(5) 0.2788(4) 0.6709(4) 0.0170(14) Uani 1 1 d . . . . .
C38 C 0.6179(5) 0.2997(5) 0.8309(4) 0.0209(15) Uani 1 1 d . . . . .
C30 C 0.7535(5) 0.4326(4) 0.7280(4) 0.0200(15) Uani 1 1 d . . . . .
C48 C 0.4841(5) 0.3973(5) 0.8492(4) 0.0193(15) Uani 1 1 d . . . . .
C27 C 0.6221(4) 0.5005(5) 0.6123(4) 0.0200(15) Uani 1 1 d . . . . .
C20 C 0.4356(5) 0.5507(5) 0.6867(4) 0.0209(15) Uani 1 1 d . . . . .
C47 C 0.4652(5) 0.4965(5) 0.8597(4) 0.0200(15) Uani 1 1 d . . . . .
C3 C 0.5785(5) 0.1521(5) 0.5812(4) 0.0251(16) Uani 1 1 d . . . . .
H3 H 0.602863 0.097571 0.551782 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6176(5) 0.5656(5) 0.7807(4) 0.0209(15) Uani 1 1 d . . . . .
C4 C 0.4791(5) 0.1626(5) 0.5920(4) 0.0235(16) Uani 1 1 d . . . . .
H4 H 0.419305 0.116833 0.572359 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5795(5) 0.3012(5) 0.6534(4) 0.0213(15) Uani 1 1 d . . . . .
F1 F 0.1917(6) 0.1376(5) 0.3723(3) 0.101(2) Uani 1 1 d . . . . .
C33 C 0.7241(5) 0.2974(5) 0.8174(4) 0.0223(15) Uani 1 1 d . . . . .
C8 C 0.1896(5) 0.3135(5) 0.7204(4) 0.0236(16) Uani 1 1 d . . . . .
H8 H 0.122747 0.327017 0.736408 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5081(5) 0.7244(5) 0.6742(4) 0.0220(15) Uani 1 1 d . . . . .
H18 H 0.563910 0.771020 0.657924 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5131(5) 0.6245(4) 0.6612(4) 0.0203(15) Uani 1 1 d . . . . .
C32 C 0.8939(5) 0.3941(5) 0.7894(4) 0.0262(16) Uani 1 1 d . . . . .
H32 H 0.934748 0.364879 0.823719 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6135(5) 0.6280(5) 0.5387(4) 0.0230(15) Uani 1 1 d . . . . .
H25 H 0.599582 0.689367 0.523738 0.028 Uiso 1 1 calc R U . . .
C45 C 0.3049(5) 0.4523(5) 0.9317(4) 0.0250(16) Uani 1 1 d . . . . .
C53 C 0.5633(5) 0.6643(4) 0.8853(4) 0.0230(16) Uani 1 1 d . . . . .
H53 H 0.524007 0.685774 0.928921 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3275(5) 0.3562(5) 0.9271(4) 0.0228(16) Uani 1 1 d . . . . .
H44 H 0.283264 0.307602 0.952402 0.027 Uiso 1 1 calc R U . . .
C46 C 0.3772(5) 0.5217(5) 0.8969(4) 0.0246(16) Uani 1 1 d . . . . .
H46 H 0.365018 0.588512 0.899075 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7535(5) 0.2368(5) 0.6246(4) 0.0265(16) Uani 1 1 d . . . . .
H1A H 0.770765 0.200662 0.668077 0.040 Uiso 1 1 calc R U . . .
H1B H 0.789275 0.305818 0.633518 0.040 Uiso 1 1 calc R U . . .
H1C H 0.776255 0.204864 0.574754 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4138(5) 0.3291(5) 0.8861(4) 0.0247(16) Uani 1 1 d . . . . .
C6 C 0.3036(5) 0.2012(5) 0.6807(4) 0.0219(15) Uani 1 1 d . . . . .
H6 H 0.316435 0.134810 0.669434 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4218(5) 0.7588(5) 0.7111(4) 0.0260(16) Uani 1 1 d . . . . .
C11 C 0.1183(5) 0.1293(5) 0.7199(4) 0.0269(17) Uani 1 1 d . . . . .
C7 C 0.2061(5) 0.2164(5) 0.7061(4) 0.0227(15) Uani 1 1 d . . . . .
C9 C 0.2696(5) 0.3924(5) 0.7116(4) 0.0206(15) Uani 1 1 d . . . . .
C31 C 0.9292(5) 0.4600(5) 0.7403(4) 0.0303(17) Uani 1 1 d . . . . .
H31 H 1.000310 0.486725 0.733122 0.036 Uiso 1 1 calc R U . . .
C34 C 0.7733(5) 0.2234(5) 0.8412(4) 0.0266(17) Uani 1 1 d . . . . .
H34 H 0.842999 0.221184 0.825210 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6224(5) 0.1552(5) 0.9044(4) 0.0288(17) Uani 1 1 d . . . . .
H36 H 0.586482 0.109307 0.936750 0.035 Uiso 1 1 calc R U . . .
C54 C 0.6469(5) 0.7166(5) 0.8551(4) 0.0290(17) Uani 1 1 d . . . . .
H54 H 0.678134 0.782784 0.873469 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3449(5) 0.5865(5) 0.7128(4) 0.0214(15) Uani 1 1 d . . . . .
C16 C 0.3394(5) 0.6883(5) 0.7260(4) 0.0246(16) Uani 1 1 d . . . . .
H16 H 0.276965 0.708790 0.745837 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5702(5) 0.2246(5) 0.8747(4) 0.0247(16) Uani 1 1 d . . . . .
C49 C 0.2109(5) 0.4798(5) 0.9779(4) 0.0286(17) Uani 1 1 d . . . . .
C21 C 0.4207(5) 0.8714(5) 0.7302(4) 0.0315(18) Uani 1 1 d . . . . .
C26 C 0.6604(5) 0.5610(5) 0.4953(4) 0.0294(17) Uani 1 1 d . . . . .
H26 H 0.687011 0.566230 0.443871 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7267(5) 0.1519(5) 0.8872(4) 0.0309(18) Uani 1 1 d . . . . .
C52 C 0.2028(5) 0.5901(5) 0.9788(4) 0.0314(18) Uani 1 1 d . . . . .
H52A H 0.265024 0.630703 1.004989 0.047 Uiso 1 1 calc R U . . .
H52B H 0.140463 0.604077 1.007415 0.047 Uiso 1 1 calc R U . . .
H52C H 0.197557 0.606036 0.924432 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7018(6) 0.3931(5) 0.5044(4) 0.0337(18) Uani 1 1 d . . . . .
H28A H 0.754780 0.377093 0.539794 0.051 Uiso 1 1 calc R U . . .
H28B H 0.732862 0.405014 0.453300 0.051 Uiso 1 1 calc R U . . .
H28C H 0.643767 0.337352 0.496785 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7683(5) 0.6955(5) 0.7463(5) 0.0332(18) Uani 1 1 d . . . . .
H56A H 0.827647 0.662341 0.756770 0.050 Uiso 1 1 calc R U . . .
H56B H 0.787686 0.767334 0.760842 0.050 Uiso 1 1 calc R U . . .
H56C H 0.749041 0.682309 0.690046 0.050 Uiso 1 1 calc R U . . .
C50 C 0.1104(5) 0.4158(5) 0.9399(4) 0.0318(18) Uani 1 1 d . . . . .
H50A H 0.104051 0.428392 0.884794 0.048 Uiso 1 1 calc R U . . .
H50B H 0.049571 0.433088 0.968888 0.048 Uiso 1 1 calc R U . . .
H50C H 0.113920 0.345177 0.941952 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2210(6) 0.4568(6) 1.0612(4) 0.0369(19) Uani 1 1 d . . . . .
H51A H 0.223252 0.385626 1.061292 0.055 Uiso 1 1 calc R U . . .
H51B H 0.160967 0.474049 1.091255 0.055 Uiso 1 1 calc R U . . .
H51C H 0.285499 0.495545 1.085612 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8677(5) 0.5416(5) 0.6340(4) 0.0310(17) Uani 1 1 d . . . . .
H29A H 0.887216 0.498500 0.588605 0.046 Uiso 1 1 calc R U . . .
H29B H 0.925530 0.596053 0.648668 0.046 Uiso 1 1 calc R U . . .
H29C H 0.805681 0.569116 0.620161 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7869(6) 0.0748(5) 0.9158(5) 0.0381(19) Uani 1 1 d . . . . .
C22 C 0.3310(6) 0.8898(6) 0.7865(6) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.264377 0.855373 0.762589 0.080 Uiso 1 1 calc R U . . .
H22B H 0.329186 0.961367 0.795963 0.080 Uiso 1 1 calc R U . . .
H22C H 0.342617 0.864357 0.836737 0.080 Uiso 1 1 calc R U . . .
C13 C 0.0159(6) 0.1501(6) 0.6922(6) 0.054(3) Uani 1 1 d . . . . .
H13A H -0.002179 0.208407 0.724562 0.082 Uiso 1 1 calc R U . . .
H13B H -0.038178 0.092368 0.696996 0.082 Uiso 1 1 calc R U . . .
H13C H 0.020551 0.163134 0.636905 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4026(6) 0.9127(6) 0.6536(5) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.462690 0.907953 0.619593 0.071 Uiso 1 1 calc R U . . .
H23B H 0.393761 0.982561 0.664784 0.071 Uiso 1 1 calc R U . . .
H23C H 0.339465 0.874353 0.626855 0.071 Uiso 1 1 calc R U . . .
C57 C 0.9825(7) 0.2201(7) 0.4683(5) 0.056(2) Uani 1 1 d . . . . .
H57A H 1.040593 0.197455 0.437609 0.068 Uiso 1 1 calc R U . . .
H57B H 0.951428 0.166103 0.499112 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5229(6) 0.9230(6) 0.7682(6) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.537112 0.891422 0.814995 0.087 Uiso 1 1 calc R U . . .
H24B H 0.518858 0.993268 0.783667 0.087 Uiso 1 1 calc R U . . .
H24C H 0.579224 0.917741 0.730535 0.087 Uiso 1 1 calc R U . . .
C40 C 0.8847(7) 0.1272(6) 0.9593(5) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.925843 0.170946 0.925186 0.082 Uiso 1 1 calc R U . . .
H40B H 0.925925 0.077892 0.974137 0.082 Uiso 1 1 calc R U . . .
H40C H 0.865983 0.166913 1.006951 0.082 Uiso 1 1 calc R U . . .
C41 C 0.8160(7) 0.0082(6) 0.8427(5) 0.052(2) Uani 1 1 d . . . . .
H41A H 0.752168 -0.028594 0.816016 0.078 Uiso 1 1 calc R U . . .
H41B H 0.858762 -0.038901 0.859477 0.078 Uiso 1 1 calc R U . . .
H41C H 0.855609 0.049837 0.806403 0.078 Uiso 1 1 calc R U . . .
C42 C 0.7222(7) 0.0094(7) 0.9684(6) 0.062(3) Uani 1 1 d . . . . .
H42A H 0.700460 0.050645 1.014136 0.093 Uiso 1 1 calc R U . . .
H42B H 0.763744 -0.037852 0.986530 0.093 Uiso 1 1 calc R U . . .
H42C H 0.660306 -0.027155 0.939029 0.093 Uiso 1 1 calc R U . . .
C14 C 0.1161(7) 0.1206(7) 0.8086(5) 0.065(3) Uani 1 1 d . . . . .
H14A H 0.185508 0.112744 0.827165 0.098 Uiso 1 1 calc R U . . .
H14B H 0.065177 0.062689 0.818838 0.098 Uiso 1 1 calc R U . . .
H14C H 0.096107 0.180967 0.836663 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1379(7) 0.0315(6) 0.6782(6) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.143824 0.036442 0.621499 0.099 Uiso 1 1 calc R U . . .
H12B H 0.079753 -0.020903 0.687298 0.099 Uiso 1 1 calc R U . . .
H12C H 0.202960 0.015237 0.698797 0.099 Uiso 1 1 calc R U . . .
Cl3 Cl 0.0596(5) 0.7112(5) 0.8160(5) 0.071(3) Uani 0.350(6) 1 d D . P . .
Cl4 Cl -0.0777(6) 0.8046(7) 0.9158(5) 0.082(3) Uani 0.350(6) 1 d D . P . .
C58 C 0.0154(17) 0.822(2) 0.8409(18) 0.097(12) Uani 0.350(6) 1 d D . P . .
H58A H -0.017105 0.843249 0.794161 0.116 Uiso 0.350(6) 1 calc R U P . .
H58B H 0.074299 0.875001 0.860221 0.116 Uiso 0.350(6) 1 calc R 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
Co1 N3 2.065(5) . ?
Co1 N8 2.025(5) . ?
Co1 C30 1.950(6) . ?
Co1 C27 1.925(7) . ?
Co1 C55 2.014(6) . ?
Co1 C2 1.974(6) . ?
S1 O1 1.441(5) . ?
S1 O2 1.443(5) . ?
S1 C9 1.735(6) . ?
S1 C15 1.727(6) . ?
S2 O3 1.420(5) . ?
S2 O4 1.446(5) . ?
S2 C43 1.734(7) . ?
S2 C37 1.740(6) . ?
P1 F6 1.586(4) . ?
P1 F4 1.596(5) . ?
P1 F3 1.588(5) . ?
P1 F2 1.601(5) . ?
P1 F5 1.558(5) . ?
P1 F1 1.567(6) . ?
Cl2 C57 1.792(9) . ?
Cl1 C57 1.752(9) . ?
N3 C10 1.375(8) . ?
N3 C20 1.381(8) . ?
N2 C5 1.442(7) . ?
N2 C4 1.392(8) . ?
N2 C2 1.366(8) . ?
N8 C38 1.367(8) . ?
N8 C48 1.382(8) . ?
N9 C47 1.420(8) . ?
N9 C55 1.383(8) . ?
N9 C53 1.387(8) . ?
N7 C30 1.357(8) . ?
N7 C33 1.436(8) . ?
N7 C32 1.392(8) . ?
N6 C30 1.365(8) . ?
N6 C31 1.376(9) . ?
N6 C29 1.489(8) . ?
N5 C27 1.363(8) . ?
N5 C26 1.374(9) . ?
N5 C28 1.477(8) . ?
N1 C3 1.385(8) . ?
N1 C2 1.363(8) . ?
N1 C1 1.473(8) . ?
N4 C27 1.376(8) . ?
N4 C19 1.426(8) . ?
N4 C25 1.380(8) . ?
N10 C55 1.372(8) . ?
N10 C54 1.373(8) . ?
N10 C56 1.462(8) . ?
C10 C5 1.411(8) . ?
C10 C9 1.411(8) . ?
C5 C6 1.390(9) . ?
C38 C33 1.403(9) . ?
C38 C37 1.404(9) . ?
C48 C47 1.412(9) . ?
C48 C43 1.401(9) . ?
C20 C19 1.413(9) . ?
C20 C15 1.401(9) . ?
C47 C46 1.381(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.332(9) . ?
C4 H4 0.9500 . ?
C33 C34 1.377(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.377(9) . ?
C8 C9 1.394(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(9) . ?
C18 C17 1.407(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.328(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.338(9) . ?
C45 C44 1.388(9) . ?
C45 C46 1.407(9) . ?
C45 C49 1.529(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.338(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.400(9) . ?
C46 H46 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.379(9) . ?
C17 C16 1.366(9) . ?
C17 C21 1.544(9) . ?
C11 C7 1.551(9) . ?
C11 C13 1.489(10) . ?
C11 C14 1.531(11) . ?
C11 C12 1.505(10) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.387(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(10) . ?
C36 C35 1.391(9) . ?
C54 H54 0.9500 . ?
C15 C16 1.402(9) . ?
C16 H16 0.9500 . ?
C49 C52 1.529(10) . ?
C49 C50 1.546(9) . ?
C49 C51 1.500(10) . ?
C21 C22 1.546(10) . ?
C21 C23 1.512(11) . ?
C21 C24 1.506(10) . ?
C26 H26 0.9500 . ?
C35 C39 1.531(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C39 C40 1.503(11) . ?
C39 C41 1.545(11) . ?
C39 C42 1.502(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cl3 C58 1.72(2) . ?
Cl4 C58 1.77(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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
N8 Co1 N3 94.4(2) . . ?
C30 Co1 N3 175.5(2) . . ?
C30 Co1 N8 89.1(2) . . ?
C30 Co1 C55 90.4(2) . . ?
C30 Co1 C2 93.1(3) . . ?
C27 Co1 N3 78.4(2) . . ?
C27 Co1 N8 172.7(2) . . ?
C27 Co1 C30 98.0(3) . . ?
C27 Co1 C55 95.4(3) . . ?
C27 Co1 C2 94.5(3) . . ?
C55 Co1 N3 87.2(2) . . ?
C55 Co1 N8 83.0(2) . . ?
C2 Co1 N3 89.9(2) . . ?
C2 Co1 N8 86.6(2) . . ?
C2 Co1 C55 168.9(3) . . ?
O1 S1 O2 114.1(3) . . ?
O1 S1 C9 108.1(3) . . ?
O1 S1 C15 108.8(3) . . ?
O2 S1 C9 112.1(3) . . ?
O2 S1 C15 111.4(3) . . ?
C15 S1 C9 101.5(3) . . ?
O3 S2 O4 116.7(3) . . ?
O3 S2 C43 112.0(3) . . ?
O3 S2 C37 108.3(3) . . ?
O4 S2 C43 108.7(3) . . ?
O4 S2 C37 109.8(3) . . ?
C43 S2 C37 100.0(3) . . ?
F6 P1 F4 91.4(3) . . ?
F6 P1 F3 177.5(3) . . ?
F6 P1 F2 88.0(3) . . ?
F4 P1 F2 87.0(3) . . ?
F3 P1 F4 88.3(3) . . ?
F3 P1 F2 89.4(3) . . ?
F5 P1 F6 93.1(3) . . ?
F5 P1 F4 91.2(3) . . ?
F5 P1 F3 89.4(3) . . ?
F5 P1 F2 177.9(4) . . ?
F5 P1 F1 90.8(4) . . ?
F1 P1 F6 89.4(3) . . ?
F1 P1 F4 177.8(4) . . ?
F1 P1 F3 90.7(3) . . ?
F1 P1 F2 91.0(4) . . ?
C10 N3 Co1 122.3(4) . . ?
C10 N3 C20 118.7(5) . . ?
C20 N3 Co1 116.0(4) . . ?
C4 N2 C5 120.1(5) . . ?
C2 N2 C5 128.4(5) . . ?
C2 N2 C4 110.8(5) . . ?
C38 N8 Co1 122.6(4) . . ?
C38 N8 C48 118.1(5) . . ?
C48 N8 Co1 118.2(4) . . ?
C55 N9 C47 127.5(5) . . ?
C55 N9 C53 112.1(5) . . ?
C53 N9 C47 120.3(5) . . ?
C30 N7 C33 128.1(5) . . ?
C30 N7 C32 110.6(5) . . ?
C32 N7 C33 120.8(6) . . ?
C30 N6 C31 110.7(6) . . ?
C30 N6 C29 132.6(6) . . ?
C31 N6 C29 115.9(5) . . ?
C27 N5 C26 112.2(5) . . ?
C27 N5 C28 128.0(6) . . ?
C26 N5 C28 119.7(6) . . ?
C3 N1 C1 118.0(5) . . ?
C2 N1 C3 110.8(5) . . ?
C2 N1 C1 131.1(5) . . ?
C27 N4 C19 122.7(5) . . ?
C27 N4 C25 111.6(5) . . ?
C25 N4 C19 123.1(5) . . ?
C55 N10 C54 112.2(6) . . ?
C55 N10 C56 127.4(5) . . ?
C54 N10 C56 120.4(5) . . ?
N3 C10 C5 120.2(5) . . ?
N3 C10 C9 125.6(6) . . ?
C9 C10 C5 114.2(5) . . ?
C10 C5 N2 120.8(5) . . ?
C6 C5 N2 117.7(5) . . ?
C6 C5 C10 121.5(5) . . ?
N8 C38 C33 120.9(6) . . ?
N8 C38 C37 124.9(6) . . ?
C33 C38 C37 113.8(6) . . ?
N7 C30 Co1 122.6(4) . . ?
N7 C30 N6 104.2(5) . . ?
N6 C30 Co1 133.1(5) . . ?
N8 C48 C47 119.4(6) . . ?
N8 C48 C43 125.1(6) . . ?
C43 C48 C47 115.4(6) . . ?
N5 C27 Co1 138.0(5) . . ?
N5 C27 N4 102.5(5) . . ?
N4 C27 Co1 119.5(4) . . ?
N3 C20 C19 119.3(5) . . ?
N3 C20 C15 126.9(6) . . ?
C15 C20 C19 113.8(6) . . ?
C48 C47 N9 118.0(5) . . ?
C46 C47 N9 119.9(6) . . ?
C46 C47 C48 121.6(6) . . ?
N1 C3 H3 126.3 . . ?
C4 C3 N1 107.4(6) . . ?
C4 C3 H3 126.3 . . ?
N9 C55 Co1 118.5(4) . . ?
N10 C55 Co1 139.5(5) . . ?
N10 C55 N9 102.0(5) . . ?
N2 C4 H4 126.6 . . ?
C3 C4 N2 106.9(5) . . ?
C3 C4 H4 126.6 . . ?
N2 C2 Co1 120.6(4) . . ?
N1 C2 Co1 135.4(5) . . ?
N1 C2 N2 104.0(5) . . ?
C38 C33 N7 119.8(6) . . ?
C34 C33 N7 118.3(6) . . ?
C34 C33 C38 121.8(6) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 N4 116.6(5) . . ?
C18 C19 N4 119.7(6) . . ?
C18 C19 C20 122.9(6) . . ?
N7 C32 H32 126.6 . . ?
C31 C32 N7 106.9(6) . . ?
C31 C32 H32 126.6 . . ?
N4 C25 H25 126.6 . . ?
C26 C25 N4 106.8(6) . . ?
C26 C25 H25 126.6 . . ?
C44 C45 C46 116.0(6) . . ?
C44 C45 C49 120.3(6) . . ?
C46 C45 C49 123.5(6) . . ?
N9 C53 H53 126.9 . . ?
C54 C53 N9 106.1(6) . . ?
C54 C53 H53 126.9 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.7(6) . . ?
C43 C44 H44 119.2 . . ?
C47 C46 C45 122.5(6) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C48 C43 S2 119.9(5) . . ?
C44 C43 S2 117.6(5) . . ?
C44 C43 C48 122.4(6) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(6) . . ?
C7 C6 H6 118.6 . . ?
C18 C17 C21 120.5(6) . . ?
C16 C17 C18 116.8(6) . . ?
C16 C17 C21 122.6(6) . . ?
C13 C11 C7 110.0(6) . . ?
C13 C11 C14 110.1(7) . . ?
C13 C11 C12 109.1(7) . . ?
C14 C11 C7 107.5(6) . . ?
C12 C11 C7 112.3(5) . . ?
C12 C11 C14 107.9(7) . . ?
C8 C7 C6 117.0(6) . . ?
C8 C7 C11 120.6(5) . . ?
C6 C7 C11 122.4(6) . . ?
C10 C9 S1 122.4(5) . . ?
C8 C9 S1 113.6(5) . . ?
C8 C9 C10 123.3(6) . . ?
N6 C31 H31 126.2 . . ?
C32 C31 N6 107.6(6) . . ?
C32 C31 H31 126.2 . . ?
C33 C34 H34 118.1 . . ?
C33 C34 C35 123.7(6) . . ?
C35 C34 H34 118.1 . . ?
C37 C36 H36 119.6 . . ?
C37 C36 C35 120.8(6) . . ?
C35 C36 H36 119.6 . . ?
N10 C54 H54 126.2 . . ?
C53 C54 N10 107.7(6) . . ?
C53 C54 H54 126.2 . . ?
C20 C15 S1 120.9(5) . . ?
C20 C15 C16 122.5(6) . . ?
C16 C15 S1 115.8(5) . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C38 C37 S2 119.3(5) . . ?
C36 C37 S2 116.3(5) . . ?
C36 C37 C38 124.1(6) . . ?
C45 C49 C50 108.8(5) . . ?
C52 C49 C45 112.1(6) . . ?
C52 C49 C50 109.4(6) . . ?
C51 C49 C45 109.0(6) . . ?
C51 C49 C52 109.0(6) . . ?
C51 C49 C50 108.6(6) . . ?
C17 C21 C22 110.5(6) . . ?
C23 C21 C17 107.9(6) . . ?
C23 C21 C22 108.7(6) . . ?
C24 C21 C17 110.5(6) . . ?
C24 C21 C22 109.0(7) . . ?
C24 C21 C23 110.1(7) . . ?
N5 C26 H26 126.5 . . ?
C25 C26 N5 106.9(6) . . ?
C25 C26 H26 126.5 . . ?
C34 C35 C36 115.4(6) . . ?
C34 C35 C39 121.5(6) . . ?
C36 C35 C39 123.1(6) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C39 C41 108.1(7) . . ?
C40 C39 C35 109.4(6) . . ?
C40 C39 C41 109.6(7) . . ?
C42 C39 C35 111.8(6) . . ?
C42 C39 C40 109.7(7) . . ?
C42 C39 C41 108.2(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C57 H57A 109.7 . . ?
Cl2 C57 H57B 109.7 . . ?
Cl1 C57 Cl2 109.8(5) . . ?
Cl1 C57 H57A 109.7 . . ?
Cl1 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl3 C58 Cl4 107.8(19) . . ?
Cl3 C58 H58A 110.2 . . ?
Cl3 C58 H58B 110.2 . . ?
Cl4 C58 H58A 110.2 . . ?
Cl4 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?

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
Co1 N3 C10 C5 -33.6(8) . . . . ?
Co1 N3 C10 C9 147.6(5) . . . . ?
Co1 N3 C20 C19 35.5(7) . . . . ?
Co1 N3 C20 C15 -144.6(6) . . . . ?
Co1 N8 C38 C33 37.7(8) . . . . ?
Co1 N8 C38 C37 -149.0(5) . . . . ?
Co1 N8 C48 C47 -43.9(7) . . . . ?
Co1 N8 C48 C43 140.5(5) . . . . ?
S1 C15 C16 C17 -168.0(5) . . . . ?
O1 S1 C9 C10 100.0(6) . . . . ?
O1 S1 C9 C8 -71.1(6) . . . . ?
O1 S1 C15 C20 -96.3(6) . . . . ?
O1 S1 C15 C16 74.4(6) . . . . ?
O2 S1 C9 C10 -133.4(5) . . . . ?
O2 S1 C9 C8 55.6(6) . . . . ?
O2 S1 C15 C20 137.0(5) . . . . ?
O2 S1 C15 C16 -52.2(6) . . . . ?
N3 C10 C5 N2 -6.9(9) . . . . ?
N3 C10 C5 C6 175.8(6) . . . . ?
N3 C10 C9 S1 13.4(10) . . . . ?
N3 C10 C9 C8 -176.5(6) . . . . ?
N3 C20 C19 N4 21.3(9) . . . . ?
N3 C20 C19 C18 -168.7(6) . . . . ?
N3 C20 C15 S1 -21.0(10) . . . . ?
N3 C20 C15 C16 168.9(6) . . . . ?
N2 C5 C6 C7 -174.8(6) . . . . ?
N8 C38 C33 N7 0.8(9) . . . . ?
N8 C38 C33 C34 178.0(6) . . . . ?
N8 C38 C37 S2 14.5(9) . . . . ?
N8 C38 C37 C36 -172.1(6) . . . . ?
N8 C48 C47 N9 -10.3(9) . . . . ?
N8 C48 C47 C46 177.6(6) . . . . ?
N8 C48 C43 S2 1.8(9) . . . . ?
N8 C48 C43 C44 179.0(6) . . . . ?
O3 S2 C43 C48 -89.5(6) . . . . ?
O3 S2 C43 C44 93.2(6) . . . . ?
O3 S2 C37 C38 84.7(6) . . . . ?
O3 S2 C37 C36 -89.2(6) . . . . ?
N9 C47 C46 C45 -167.2(6) . . . . ?
N9 C53 C54 N10 -0.2(7) . . . . ?
N7 C33 C34 C35 170.1(6) . . . . ?
N7 C32 C31 N6 -0.1(7) . . . . ?
O4 S2 C43 C48 140.1(5) . . . . ?
O4 S2 C43 C44 -37.3(6) . . . . ?
O4 S2 C37 C38 -146.8(5) . . . . ?
O4 S2 C37 C36 39.3(6) . . . . ?
N1 C3 C4 N2 0.9(8) . . . . ?
N4 C25 C26 N5 0.9(7) . . . . ?
C10 N3 C20 C19 -163.8(6) . . . . ?
C10 N3 C20 C15 16.1(10) . . . . ?
C10 C5 C6 C7 2.5(10) . . . . ?
C5 N2 C4 C3 -169.2(6) . . . . ?
C5 N2 C2 Co1 -15.9(9) . . . . ?
C5 N2 C2 N1 166.5(6) . . . . ?
C5 C10 C9 S1 -165.5(5) . . . . ?
C5 C10 C9 C8 4.7(10) . . . . ?
C5 C6 C7 C8 1.3(10) . . . . ?
C5 C6 C7 C11 -177.6(6) . . . . ?
C38 N8 C48 C47 147.8(6) . . . . ?
C38 N8 C48 C43 -27.8(9) . . . . ?
C38 C33 C34 C35 -7.1(11) . . . . ?
C30 N7 C33 C38 -30.1(9) . . . . ?
C30 N7 C33 C34 152.6(6) . . . . ?
C30 N7 C32 C31 -1.4(7) . . . . ?
C30 N6 C31 C32 1.6(8) . . . . ?
C48 N8 C38 C33 -154.5(6) . . . . ?
C48 N8 C38 C37 18.8(9) . . . . ?
C48 C47 C46 C45 4.7(10) . . . . ?
C27 N5 C26 C25 -2.7(8) . . . . ?
C27 N4 C19 C20 -31.3(9) . . . . ?
C27 N4 C19 C18 158.4(6) . . . . ?
C27 N4 C25 C26 1.1(7) . . . . ?
C20 N3 C10 C5 167.0(6) . . . . ?
C20 N3 C10 C9 -11.8(10) . . . . ?
C20 C15 C16 C17 2.6(11) . . . . ?
C47 N9 C55 Co1 3.7(9) . . . . ?
C47 N9 C55 N10 -175.7(6) . . . . ?
C47 N9 C53 C54 176.3(6) . . . . ?
C47 C48 C43 S2 -173.9(5) . . . . ?
C47 C48 C43 C44 3.3(9) . . . . ?
C3 N1 C2 Co1 -173.0(5) . . . . ?
C3 N1 C2 N2 4.1(7) . . . . ?
C55 N9 C47 C48 33.0(9) . . . . ?
C55 N9 C47 C46 -154.8(6) . . . . ?
C55 N9 C53 C54 -0.1(7) . . . . ?
C55 N10 C54 C53 0.5(8) . . . . ?
C4 N2 C5 C10 -155.0(6) . . . . ?
C4 N2 C5 C6 22.4(9) . . . . ?
C4 N2 C2 Co1 174.1(5) . . . . ?
C4 N2 C2 N1 -3.5(7) . . . . ?
C2 N2 C5 C10 35.8(10) . . . . ?
C2 N2 C5 C6 -146.8(6) . . . . ?
C2 N2 C4 C3 1.7(8) . . . . ?
C2 N1 C3 C4 -3.2(8) . . . . ?
C33 N7 C30 Co1 14.6(8) . . . . ?
C33 N7 C30 N6 -169.3(5) . . . . ?
C33 N7 C32 C31 170.9(6) . . . . ?
C33 C38 C37 S2 -171.8(5) . . . . ?
C33 C38 C37 C36 1.5(9) . . . . ?
C33 C34 C35 C36 4.0(10) . . . . ?
C33 C34 C35 C39 -176.6(7) . . . . ?
C18 C17 C16 C15 6.5(10) . . . . ?
C18 C17 C21 C22 -167.2(7) . . . . ?
C18 C17 C21 C23 74.0(8) . . . . ?
C18 C17 C21 C24 -46.5(9) . . . . ?
C19 N4 C27 Co1 -22.5(8) . . . . ?
C19 N4 C27 N5 159.5(5) . . . . ?
C19 N4 C25 C26 -160.9(6) . . . . ?
C19 C20 C15 S1 158.9(5) . . . . ?
C19 C20 C15 C16 -11.2(9) . . . . ?
C19 C18 C17 C16 -6.4(10) . . . . ?
C19 C18 C17 C21 176.0(6) . . . . ?
C32 N7 C30 Co1 -173.8(4) . . . . ?
C32 N7 C30 N6 2.3(7) . . . . ?
C32 N7 C33 C38 159.1(6) . . . . ?
C32 N7 C33 C34 -18.2(9) . . . . ?
C25 N4 C27 Co1 175.4(4) . . . . ?
C25 N4 C27 N5 -2.6(6) . . . . ?
C25 N4 C19 C20 128.7(6) . . . . ?
C25 N4 C19 C18 -41.5(9) . . . . ?
C45 C44 C43 S2 179.0(5) . . . . ?
C45 C44 C43 C48 1.8(10) . . . . ?
C53 N9 C47 C48 -142.7(6) . . . . ?
C53 N9 C47 C46 29.5(9) . . . . ?
C53 N9 C55 Co1 179.7(4) . . . . ?
C53 N9 C55 N10 0.3(7) . . . . ?
C44 C45 C46 C47 0.5(10) . . . . ?
C44 C45 C49 C52 177.4(6) . . . . ?
C44 C45 C49 C50 -61.5(8) . . . . ?
C44 C45 C49 C51 56.7(8) . . . . ?
C46 C45 C44 C43 -3.7(9) . . . . ?
C46 C45 C49 C52 2.3(9) . . . . ?
C46 C45 C49 C50 123.4(7) . . . . ?
C46 C45 C49 C51 -118.4(7) . . . . ?
C1 N1 C3 C4 174.0(6) . . . . ?
C1 N1 C2 Co1 10.3(11) . . . . ?
C1 N1 C2 N2 -172.6(6) . . . . ?
C43 S2 C37 C38 -32.6(6) . . . . ?
C43 S2 C37 C36 153.5(5) . . . . ?
C43 C48 C47 N9 165.7(6) . . . . ?
C43 C48 C47 C46 -6.4(9) . . . . ?
C17 C18 C19 N4 166.7(6) . . . . ?
C17 C18 C19 C20 -2.9(10) . . . . ?
C7 C8 C9 S1 169.7(5) . . . . ?
C7 C8 C9 C10 -1.2(10) . . . . ?
C9 S1 C15 C20 17.5(6) . . . . ?
C9 S1 C15 C16 -171.7(5) . . . . ?
C9 C10 C5 N2 172.0(6) . . . . ?
C9 C10 C5 C6 -5.3(9) . . . . ?
C9 C8 C7 C6 -1.9(10) . . . . ?
C9 C8 C7 C11 177.0(6) . . . . ?
C31 N6 C30 Co1 173.1(5) . . . . ?
C31 N6 C30 N7 -2.4(7) . . . . ?
C34 C35 C39 C40 54.9(9) . . . . ?
C34 C35 C39 C41 -64.4(9) . . . . ?
C34 C35 C39 C42 176.6(7) . . . . ?
C36 C35 C39 C40 -125.8(8) . . . . ?
C36 C35 C39 C41 114.9(8) . . . . ?
C36 C35 C39 C42 -4.1(11) . . . . ?
C54 N10 C55 Co1 -179.7(6) . . . . ?
C54 N10 C55 N9 -0.5(7) . . . . ?
C15 S1 C9 C10 -14.4(6) . . . . ?
C15 S1 C9 C8 174.6(5) . . . . ?
C15 C20 C19 N4 -158.5(6) . . . . ?
C15 C20 C19 C18 11.4(9) . . . . ?
C16 C17 C21 C22 15.3(10) . . . . ?
C16 C17 C21 C23 -103.4(8) . . . . ?
C16 C17 C21 C24 136.1(8) . . . . ?
C37 S2 C43 C48 25.1(6) . . . . ?
C37 S2 C43 C44 -152.3(5) . . . . ?
C37 C38 C33 N7 -173.2(6) . . . . ?
C37 C38 C33 C34 4.0(9) . . . . ?
C37 C36 C35 C34 1.6(10) . . . . ?
C37 C36 C35 C39 -177.8(7) . . . . ?
C49 C45 C44 C43 -179.1(6) . . . . ?
C49 C45 C46 C47 175.8(6) . . . . ?
C21 C17 C16 C15 -176.0(6) . . . . ?
C26 N5 C27 Co1 -174.2(5) . . . . ?
C26 N5 C27 N4 3.2(7) . . . . ?
C35 C36 C37 S2 169.1(5) . . . . ?
C35 C36 C37 C38 -4.4(10) . . . . ?
C28 N5 C27 Co1 8.7(11) . . . . ?
C28 N5 C27 N4 -173.9(6) . . . . ?
C28 N5 C26 C25 174.7(6) . . . . ?
C56 N10 C55 Co1 2.8(11) . . . . ?
C56 N10 C55 N9 -178.0(6) . . . . ?
C56 N10 C54 C53 178.2(6) . . . . ?
C29 N6 C30 Co1 -17.6(10) . . . . ?
C29 N6 C30 N7 166.9(6) . . . . ?
C29 N6 C31 C32 -169.7(6) . . . . ?
C13 C11 C7 C8 40.5(9) . . . . ?
C13 C11 C7 C6 -140.7(7) . . . . ?
C14 C11 C7 C8 -79.3(8) . . . . ?
C14 C11 C7 C6 99.6(8) . . . . ?
C12 C11 C7 C8 162.1(7) . . . . ?
C12 C11 C7 C6 -19.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_mo_mw538_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal was very weakly scattering, with no useable data beyond
0.90 Angstroms
;
# 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_mo_mw541_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2480168'
loop_
_audit_author_name
_audit_author_address
'Ka-Ming Tong'
;University of British Columbia
Canada
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 Fe N10 O4 S2, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H68 Cl4 F6 Fe N10 O4 P S2'
_chemical_formula_weight         1375.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0694(6)
_cell_length_b                   13.8108(6)
_cell_length_c                   17.0915(7)
_cell_angle_alpha                83.078(2)
_cell_angle_beta                 88.626(2)
_cell_angle_gamma                80.133(2)
_cell_volume                     3017.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0509 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9548.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.489
_diffrn_reflns_theta_min         1.200
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                10927
_reflns_number_total             15167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    ?
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         15167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.018
_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)+(0.0717P)²+4.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02A(H02A,H02B), C02E(H02C,H02D)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C34(H34), C6(H6), C4(H4), C26(H26), C36(H36), C17(H17), C3(H3),
 C45(H45), C8(H8), C47(H47), C31(H31), C53(H53), C54(H54), C19(H19), C32(H32)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C56(H56A,H56B,H56C), C13(H13A,H13B,H13C), C29(H29A,H29B,
 H29C), C14(H14A,H14B,H14C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C), C50(H50A,
 H50B,H50C), C23(H23A,H23B,H23C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C),
 C40(H40A,H40B,H40C), C24(H24A,H24B,H24C), C52(H52A,H52B,H52C), C42(H42A,H42B,
 H42C), C51(H51A,H51B,H51C)
;
_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 0.60340(3) 0.56189(3) 0.70688(2) 0.00977(9) Uani 1 1 d . . . . .
S2 S 0.22676(5) 0.49808(5) 0.72109(4) 0.01226(14) Uani 1 1 d . . . . .
S1 S 0.42799(5) 0.79109(5) 0.88450(4) 0.01430(15) Uani 1 1 d . . . . .
P004 P 0.77428(7) 1.06791(6) 0.56578(5) 0.02347(18) Uani 1 1 d . . . . .
Cl00 Cl 0.02993(8) 0.67183(7) 0.53587(6) 0.0388(2) Uani 1 1 d . . . . .
Cl1 Cl -0.10467(8) 0.75319(8) 0.40199(7) 0.0445(2) Uani 1 1 d . . . . .
Cl2 Cl -0.08016(8) 0.18645(8) 0.91972(7) 0.0482(3) Uani 1 1 d . . . . .
Cl Cl 0.05702(9) 0.29558(8) 0.82225(7) 0.0492(3) Uani 1 1 d . . . . .
O4 O 0.16483(15) 0.49599(15) 0.65212(12) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.17369(15) 0.47750(15) 0.79472(12) 0.0174(4) Uani 1 1 d . . . . .
F00B F 0.72919(19) 1.00777(17) 0.50376(13) 0.0416(6) Uani 1 1 d . . . . .
O1 O 0.37903(17) 0.85333(16) 0.81759(14) 0.0229(5) Uani 1 1 d . . . . .
O2 O 0.40132(17) 0.82330(16) 0.96066(14) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.54208(17) 0.42597(17) 0.84038(14) 0.0120(5) Uani 1 1 d . . . . .
F00F F 0.7598(2) 0.98483(17) 0.63557(14) 0.0448(6) Uani 1 1 d . . . . .
N9 N 0.47733(17) 0.74763(17) 0.63487(14) 0.0126(5) Uani 1 1 d . . . . .
N8 N 0.45329(17) 0.54743(16) 0.68432(14) 0.0108(4) Uani 1 1 d . . . . .
N3 N 0.56671(17) 0.62318(17) 0.80603(14) 0.0117(4) Uani 1 1 d . . . . .
N4 N 0.78124(17) 0.62600(17) 0.77547(14) 0.0130(5) Uani 1 1 d . . . . .
N5 N 0.84543(18) 0.51776(17) 0.69926(15) 0.0149(5) Uani 1 1 d . . . . .
N7 N 0.58628(17) 0.40973(17) 0.60669(14) 0.0131(5) Uani 1 1 d . . . . .
N6 N 0.66851(18) 0.51091(18) 0.53716(14) 0.0157(5) Uani 1 1 d . . . . .
N10 N 0.63673(18) 0.76502(17) 0.61505(14) 0.0141(5) Uani 1 1 d . . . . .
N1 N 0.67403(18) 0.34049(17) 0.79056(15) 0.0148(5) Uani 1 1 d . . . . .
F00P F 0.7858(2) 1.15308(19) 0.49611(15) 0.0568(7) Uani 1 1 d . . . . .
F00Q F 0.88772(19) 1.0167(2) 0.54906(17) 0.0653(8) Uani 1 1 d . . . . .
F00R F 0.8178(3) 1.1286(2) 0.62739(16) 0.0723(10) Uani 1 1 d . . . . .
F00S F 0.6580(2) 1.1213(2) 0.57980(18) 0.0692(9) Uani 1 1 d . . . . .
C10 C 0.4807(2) 0.6009(2) 0.84906(16) 0.0119(5) Uani 1 1 d . . . . .
C48 C 0.3831(2) 0.7228(2) 0.66953(16) 0.0121(5) Uani 1 1 d . . . . .
C38 C 0.4330(2) 0.4524(2) 0.68624(16) 0.0120(5) Uani 1 1 d . . . . .
C43 C 0.3704(2) 0.62334(19) 0.68982(16) 0.0108(5) Uani 1 1 d . . . . .
C30 C 0.6236(2) 0.4961(2) 0.60914(17) 0.0134(5) Uani 1 1 d . . . . .
C5 C 0.4627(2) 0.5028(2) 0.86109(16) 0.0117(5) Uani 1 1 d . . . . .
C44 C 0.2683(2) 0.6120(2) 0.71353(17) 0.0127(5) Uani 1 1 d . . . . .
C55 C 0.5775(2) 0.6993(2) 0.65041(16) 0.0127(5) Uani 1 1 d . . . . .
C9 C 0.4087(2) 0.6694(2) 0.88672(16) 0.0125(5) Uani 1 1 d . . . . .
C27 C 0.7517(2) 0.5682(2) 0.72313(17) 0.0135(5) Uani 1 1 d . . . . .
C16 C 0.5615(2) 0.7755(2) 0.87059(16) 0.0134(5) Uani 1 1 d . . . . .
C15 C 0.6115(2) 0.69939(19) 0.82719(16) 0.0120(5) Uani 1 1 d . . . . .
C33 C 0.5085(2) 0.3778(2) 0.65853(16) 0.0123(5) Uani 1 1 d . . . . .
C2 C 0.6124(2) 0.4318(2) 0.78017(17) 0.0124(5) Uani 1 1 d . . . . .
C25 C 0.8893(2) 0.6096(2) 0.78466(18) 0.0166(6) Uani 1 1 d . . . . .
H25 H 0.927535 0.639986 0.818437 0.020 Uiso 1 1 calc R U . . .
C34 C 0.5024(2) 0.2781(2) 0.67132(18) 0.0164(6) Uani 1 1 d . . . . .
H34 H 0.557033 0.231304 0.653226 0.020 Uiso 1 1 calc R U . . .
C20 C 0.7174(2) 0.7031(2) 0.81113(16) 0.0132(5) Uani 1 1 d . . . . .
C6 C 0.3749(2) 0.4777(2) 0.90072(17) 0.0139(5) Uani 1 1 d . . . . .
H6 H 0.363437 0.411190 0.904151 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5600(2) 0.3338(2) 0.88600(18) 0.0168(6) Uani 1 1 d . . . . .
H4 H 0.521388 0.312623 0.930729 0.020 Uiso 1 1 calc R U . . .
C11 C 0.2097(2) 0.5203(2) 0.98434(17) 0.0163(6) Uani 1 1 d . . . . .
C26 C 0.9279(2) 0.5430(2) 0.73667(19) 0.0185(6) Uani 1 1 d . . . . .
H26 H 0.999294 0.517520 0.729484 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3353(2) 0.3165(2) 0.72770(17) 0.0151(6) Uani 1 1 d . . . . .
H36 H 0.272982 0.297344 0.748972 0.018 Uiso 1 1 calc R U . . .
C35 C 0.4170(2) 0.2445(2) 0.71051(18) 0.0165(6) Uani 1 1 d . . . . .
C7 C 0.3034(2) 0.5468(2) 0.93554(16) 0.0143(5) Uani 1 1 d . . . . .
C17 C 0.6110(2) 0.8462(2) 0.89785(18) 0.0170(6) Uani 1 1 d . . . . .
H17 H 0.573812 0.892430 0.929539 0.020 Uiso 1 1 calc R U . . .
C3 C 0.6424(2) 0.2814(2) 0.85402(18) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.673486 0.215378 0.871825 0.021 Uiso 1 1 calc R U . . .
C45 C 0.1890(2) 0.6907(2) 0.72272(17) 0.0157(6) Uani 1 1 d . . . . .
H45 H 0.122584 0.677782 0.740062 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3232(2) 0.6430(2) 0.92905(17) 0.0152(6) Uani 1 1 d . . . . .
H8 H 0.277819 0.691597 0.953859 0.018 Uiso 1 1 calc R U . . .
C47 C 0.3030(2) 0.8007(2) 0.67952(17) 0.0155(6) Uani 1 1 d . . . . .
H47 H 0.316010 0.866349 0.666797 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6122(2) 0.3702(2) 0.53634(18) 0.0179(6) Uani 1 1 d . . . . .
H31 H 0.596110 0.310359 0.521633 0.022 Uiso 1 1 calc R U . . .
C53 C 0.4770(2) 0.8375(2) 0.58764(18) 0.0168(6) Uani 1 1 d . . . . .
H53 H 0.417614 0.882416 0.567362 0.020 Uiso 1 1 calc R U . . .
C37 C 0.3424(2) 0.4173(2) 0.71442(17) 0.0124(5) Uani 1 1 d . . . . .
C46 C 0.2049(2) 0.7875(2) 0.70715(18) 0.0162(6) Uani 1 1 d . . . . .
C54 C 0.5762(2) 0.8482(2) 0.57645(18) 0.0174(6) Uani 1 1 d . . . . .
H54 H 0.600609 0.902825 0.547360 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2018(2) 0.4109(2) 0.98688(18) 0.0194(6) Uani 1 1 d . . . . .
H12A H 0.193853 0.395115 0.933212 0.029 Uiso 1 1 calc R U . . .
H12B H 0.141551 0.397029 1.018761 0.029 Uiso 1 1 calc R U . . .
H12C H 0.265083 0.370315 1.010310 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7494(2) 0.7633(2) 0.61727(19) 0.0182(6) Uani 1 1 d . . . . .
H56A H 0.765357 0.801654 0.658707 0.027 Uiso 1 1 calc R U . . .
H56B H 0.772714 0.792427 0.566224 0.027 Uiso 1 1 calc R U . . .
H56C H 0.785213 0.694788 0.628376 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7644(2) 0.7782(2) 0.83324(18) 0.0165(6) Uani 1 1 d . . . . .
H19 H 0.833656 0.781404 0.816480 0.020 Uiso 1 1 calc R U . . .
C49 C 0.1180(2) 0.8733(2) 0.72159(19) 0.0198(6) Uani 1 1 d . . . . .
C18 C 0.7142(2) 0.8498(2) 0.87925(18) 0.0174(6) Uani 1 1 d . . . . .
C39 C 0.4140(2) 0.1335(2) 0.7285(2) 0.0222(7) Uani 1 1 d . . . . .
C13 C 0.2233(2) 0.5432(2) 1.06869(18) 0.0214(6) Uani 1 1 d . . . . .
H13A H 0.286993 0.502383 1.091234 0.032 Uiso 1 1 calc R U . . .
H13B H 0.163567 0.528439 1.100821 0.032 Uiso 1 1 calc R U . . .
H13C H 0.228176 0.613323 1.067925 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7115(3) 0.5977(2) 0.50303(19) 0.0237(7) Uani 1 1 d . . . . .
H29A H 0.654738 0.652860 0.488741 0.036 Uiso 1 1 calc R U . . .
H29B H 0.752020 0.582079 0.455818 0.036 Uiso 1 1 calc R U . . .
H29C H 0.756558 0.616335 0.541660 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6645(2) 0.4335(2) 0.49349(18) 0.0181(6) Uani 1 1 d . . . . .
H32 H 0.693430 0.426635 0.442538 0.022 Uiso 1 1 calc R U . . .
C14 C 0.1083(2) 0.5848(2) 0.94996(19) 0.0211(6) Uani 1 1 d . . . . .
H14A H 0.113819 0.654901 0.947702 0.032 Uiso 1 1 calc R U . . .
H14B H 0.049456 0.571154 0.983704 0.032 Uiso 1 1 calc R U . . .
H14C H 0.097317 0.568924 0.896744 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7614(2) 0.3024(2) 0.74190(19) 0.0191(6) Uani 1 1 d . . . . .
H1A H 0.743120 0.319860 0.686112 0.029 Uiso 1 1 calc R U . . .
H1B H 0.777971 0.230265 0.753715 0.029 Uiso 1 1 calc R U . . .
H1C H 0.821986 0.331571 0.753181 0.029 Uiso 1 1 calc R U . . .
C28 C 0.8712(2) 0.4569(2) 0.6349(2) 0.0221(7) Uani 1 1 d . . . . .
H28A H 0.809011 0.432973 0.619675 0.033 Uiso 1 1 calc R U . . .
H28B H 0.925096 0.400335 0.652278 0.033 Uiso 1 1 calc R U . . .
H28C H 0.896760 0.496631 0.589574 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7719(2) 0.9277(2) 0.9054(2) 0.0224(7) Uani 1 1 d . . . . .
C50 C 0.0165(3) 0.8571(3) 0.6872(3) 0.0363(9) Uani 1 1 d . . . . .
H50A H 0.025930 0.850729 0.630902 0.054 Uiso 1 1 calc R U . . .
H50B H -0.038096 0.913596 0.694266 0.054 Uiso 1 1 calc R U . . .
H50C H -0.003547 0.796490 0.714401 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7061(3) 0.9942(3) 0.9587(2) 0.0309(8) Uani 1 1 d . . . . .
H23A H 0.644961 1.030975 0.929769 0.046 Uiso 1 1 calc R U . . .
H23B H 0.747160 1.040915 0.975798 0.046 Uiso 1 1 calc R U . . .
H23C H 0.683795 0.953726 1.004921 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3996(3) 0.0919(3) 0.6509(2) 0.0313(8) Uani 1 1 d . . . . .
H41A H 0.399649 0.020556 0.661529 0.047 Uiso 1 1 calc R U . . .
H41B H 0.456661 0.103860 0.614774 0.047 Uiso 1 1 calc R U . . .
H41C H 0.333394 0.124717 0.626958 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8025(3) 0.9922(3) 0.8317(2) 0.0282(7) Uani 1 1 d . . . . .
H22A H 0.845550 0.950116 0.797037 0.042 Uiso 1 1 calc R U . . .
H22B H 0.841735 1.040980 0.847573 0.042 Uiso 1 1 calc R U . . .
H22C H 0.739649 1.026469 0.803603 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3244(3) 0.1150(3) 0.7845(3) 0.0365(9) Uani 1 1 d . . . . .
H40A H 0.258153 0.143857 0.758732 0.055 Uiso 1 1 calc R U . . .
H40B H 0.330491 0.145633 0.832601 0.055 Uiso 1 1 calc R U . . .
H40C H 0.327218 0.043556 0.798030 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8699(3) 0.8751(3) 0.9501(2) 0.0322(8) Uani 1 1 d . . . . .
H24A H 0.850468 0.832315 0.996012 0.048 Uiso 1 1 calc R U . . .
H24B H 0.907177 0.924433 0.967562 0.048 Uiso 1 1 calc R U . . .
H24C H 0.914922 0.834859 0.915203 0.048 Uiso 1 1 calc R U . . .
C02A C -0.0158(3) 0.7787(3) 0.4703(2) 0.0351(8) Uani 1 1 d . . . . .
H02A H 0.043661 0.802171 0.441545 0.042 Uiso 1 1 calc R U . . .
H02B H -0.050378 0.831966 0.500660 0.042 Uiso 1 1 calc R U . . .
C52 C 0.1066(3) 0.8766(3) 0.8107(2) 0.0406(10) Uani 1 1 d . . . . .
H52A H 0.088581 0.814080 0.835741 0.061 Uiso 1 1 calc R U . . .
H52B H 0.051710 0.931415 0.821174 0.061 Uiso 1 1 calc R U . . .
H52C H 0.172427 0.886443 0.832287 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5159(3) 0.0803(3) 0.7664(3) 0.0405(10) Uani 1 1 d . . . . .
H42A H 0.512971 0.009665 0.778986 0.061 Uiso 1 1 calc R U . . .
H42B H 0.526721 0.108410 0.814942 0.061 Uiso 1 1 calc R U . . .
H42C H 0.573401 0.088592 0.729797 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1417(3) 0.9723(3) 0.6835(3) 0.0442(11) Uani 1 1 d . . . . .
H51A H 0.205701 0.985064 0.705926 0.066 Uiso 1 1 calc R U . . .
H51B H 0.084126 1.024927 0.693499 0.066 Uiso 1 1 calc R U . . .
H51C H 0.150533 0.970587 0.626570 0.066 Uiso 1 1 calc R U . . .
C02E C 0.0177(3) 0.1806(3) 0.8441(3) 0.0479(11) Uani 1 1 d . . . . .
H02C H 0.078171 0.129836 0.862119 0.057 Uiso 1 1 calc R U . . .
H02D H -0.010291 0.161192 0.796099 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N8 2.056(2) . ?
Fe1 N3 1.996(2) . ?
Fe1 C30 1.987(3) . ?
Fe1 C55 2.000(3) . ?
Fe1 C27 1.982(3) . ?
Fe1 C2 2.050(3) . ?
S2 O4 1.452(2) . ?
S2 O3 1.444(2) . ?
S2 C44 1.739(3) . ?
S2 C37 1.727(3) . ?
S1 O1 1.437(2) . ?
S1 O2 1.442(2) . ?
S1 C9 1.737(3) . ?
S1 C16 1.736(3) . ?
P004 F00B 1.603(2) . ?
P004 F00F 1.584(2) . ?
P004 F00P 1.594(2) . ?
P004 F00Q 1.565(2) . ?
P004 F00R 1.594(3) . ?
P004 F00S 1.597(3) . ?
Cl00 C02A 1.767(4) . ?
Cl1 C02A 1.773(4) . ?
Cl2 C02E 1.795(5) . ?
Cl C02E 1.748(4) . ?
N2 C5 1.423(3) . ?
N2 C2 1.368(4) . ?
N2 C4 1.397(3) . ?
N9 C48 1.431(3) . ?
N9 C55 1.380(3) . ?
N9 C53 1.396(3) . ?
N8 C38 1.379(3) . ?
N8 C43 1.382(3) . ?
N3 C10 1.386(3) . ?
N3 C15 1.377(3) . ?
N4 C27 1.372(4) . ?
N4 C25 1.401(3) . ?
N4 C20 1.425(3) . ?
N5 C27 1.380(3) . ?
N5 C26 1.381(4) . ?
N5 C28 1.462(4) . ?
N7 C30 1.369(4) . ?
N7 C33 1.425(3) . ?
N7 C31 1.391(4) . ?
N6 C30 1.359(4) . ?
N6 C29 1.463(4) . ?
N6 C32 1.384(4) . ?
N10 C55 1.369(3) . ?
N10 C54 1.383(4) . ?
N10 C56 1.470(3) . ?
N1 C2 1.369(3) . ?
N1 C3 1.376(4) . ?
N1 C1 1.459(4) . ?
C10 C5 1.405(4) . ?
C10 C9 1.417(4) . ?
C48 C43 1.412(4) . ?
C48 C47 1.390(4) . ?
C38 C33 1.416(4) . ?
C38 C37 1.408(4) . ?
C43 C44 1.414(4) . ?
C5 C6 1.392(4) . ?
C44 C45 1.389(4) . ?
C9 C8 1.393(4) . ?
C16 C15 1.419(4) . ?
C16 C17 1.388(4) . ?
C15 C20 1.412(4) . ?
C33 C34 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.333(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.405(4) . ?
C20 C19 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.334(4) . ?
C11 C7 1.535(4) . ?
C11 C12 1.528(4) . ?
C11 C13 1.533(4) . ?
C11 C14 1.550(4) . ?
C26 H26 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.381(4) . ?
C36 C37 1.402(4) . ?
C35 C39 1.535(4) . ?
C7 C8 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C3 H3 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C8 H8 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.340(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.337(4) . ?
C46 C49 1.534(4) . ?
C54 H54 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.402(4) . ?
C49 C50 1.525(5) . ?
C49 C52 1.533(5) . ?
C49 C51 1.519(5) . ?
C18 C21 1.528(4) . ?
C39 C41 1.534(5) . ?
C39 C40 1.531(5) . ?
C39 C42 1.525(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C23 1.519(5) . ?
C21 C22 1.539(5) . ?
C21 C24 1.532(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C02E H02C 0.9900 . ?
C02E H02D 0.9900 . ?

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
N3 Fe1 N8 94.27(9) . . ?
N3 Fe1 C55 86.92(10) . . ?
N3 Fe1 C2 83.54(10) . . ?
C30 Fe1 N8 79.24(10) . . ?
C30 Fe1 N3 173.26(10) . . ?
C30 Fe1 C55 94.80(11) . . ?
C30 Fe1 C2 94.22(11) . . ?
C55 Fe1 N8 89.80(10) . . ?
C55 Fe1 C2 169.59(11) . . ?
C27 Fe1 N8 175.65(11) . . ?
C27 Fe1 N3 89.84(11) . . ?
C27 Fe1 C30 96.60(11) . . ?
C27 Fe1 C55 91.86(11) . . ?
C27 Fe1 C2 92.27(11) . . ?
C2 Fe1 N8 86.77(10) . . ?
O4 S2 C44 108.21(13) . . ?
O4 S2 C37 108.38(13) . . ?
O3 S2 O4 113.62(12) . . ?
O3 S2 C44 111.93(13) . . ?
O3 S2 C37 111.97(13) . . ?
C37 S2 C44 102.02(13) . . ?
O1 S1 O2 116.36(14) . . ?
O1 S1 C9 112.06(14) . . ?
O1 S1 C16 108.42(14) . . ?
O2 S1 C9 108.60(13) . . ?
O2 S1 C16 110.04(14) . . ?
C16 S1 C9 100.14(13) . . ?
F00F P004 F00B 90.94(12) . . ?
F00F P004 F00P 178.44(16) . . ?
F00F P004 F00R 89.23(14) . . ?
F00F P004 F00S 89.31(15) . . ?
F00P P004 F00B 89.15(13) . . ?
F00P P004 F00R 90.66(15) . . ?
F00P P004 F00S 89.14(16) . . ?
F00Q P004 F00B 90.87(15) . . ?
F00Q P004 F00F 92.27(16) . . ?
F00Q P004 F00P 89.28(17) . . ?
F00Q P004 F00R 89.81(18) . . ?
F00Q P004 F00S 178.10(17) . . ?
F00R P004 F00B 179.29(18) . . ?
F00R P004 F00S 91.28(19) . . ?
F00S P004 F00B 88.04(16) . . ?
C2 N2 C5 127.2(2) . . ?
C2 N2 C4 111.8(2) . . ?
C4 N2 C5 120.9(2) . . ?
C55 N9 C48 127.8(2) . . ?
C55 N9 C53 111.0(2) . . ?
C53 N9 C48 120.5(2) . . ?
C38 N8 Fe1 116.85(17) . . ?
C38 N8 C43 118.2(2) . . ?
C43 N8 Fe1 122.30(18) . . ?
C10 N3 Fe1 119.09(18) . . ?
C15 N3 Fe1 122.90(18) . . ?
C15 N3 C10 117.1(2) . . ?
C27 N4 C25 111.6(2) . . ?
C27 N4 C20 127.5(2) . . ?
C25 N4 C20 120.5(2) . . ?
C27 N5 C26 111.5(2) . . ?
C27 N5 C28 131.1(3) . . ?
C26 N5 C28 116.6(2) . . ?
C30 N7 C33 124.2(2) . . ?
C30 N7 C31 111.6(2) . . ?
C31 N7 C33 122.2(2) . . ?
C30 N6 C29 127.7(3) . . ?
C30 N6 C32 111.5(2) . . ?
C32 N6 C29 120.6(2) . . ?
C55 N10 C54 111.8(2) . . ?
C55 N10 C56 130.5(2) . . ?
C54 N10 C56 117.6(2) . . ?
C2 N1 C3 111.9(2) . . ?
C2 N1 C1 127.6(2) . . ?
C3 N1 C1 120.5(2) . . ?
N3 C10 C5 119.8(2) . . ?
N3 C10 C9 125.3(2) . . ?
C5 C10 C9 114.8(2) . . ?
C43 C48 N9 121.5(2) . . ?
C47 C48 N9 117.1(2) . . ?
C47 C48 C43 121.4(2) . . ?
N8 C38 C33 120.0(2) . . ?
N8 C38 C37 127.1(2) . . ?
C37 C38 C33 112.9(2) . . ?
N8 C43 C48 120.3(2) . . ?
N8 C43 C44 125.8(2) . . ?
C48 C43 C44 113.9(2) . . ?
N7 C30 Fe1 118.8(2) . . ?
N6 C30 Fe1 137.9(2) . . ?
N6 C30 N7 103.3(2) . . ?
C10 C5 N2 118.7(2) . . ?
C6 C5 N2 119.0(2) . . ?
C6 C5 C10 121.9(3) . . ?
C43 C44 S2 122.2(2) . . ?
C45 C44 S2 113.6(2) . . ?
C45 C44 C43 123.7(3) . . ?
N9 C55 Fe1 120.39(19) . . ?
N10 C55 Fe1 136.5(2) . . ?
N10 C55 N9 103.0(2) . . ?
C10 C9 S1 119.9(2) . . ?
C8 C9 S1 117.2(2) . . ?
C8 C9 C10 122.9(3) . . ?
N4 C27 Fe1 121.43(19) . . ?
N4 C27 N5 102.7(2) . . ?
N5 C27 Fe1 135.5(2) . . ?
C15 C16 S1 119.7(2) . . ?
C17 C16 S1 115.9(2) . . ?
C17 C16 C15 124.2(3) . . ?
N3 C15 C16 125.1(2) . . ?
N3 C15 C20 120.8(2) . . ?
C20 C15 C16 113.9(2) . . ?
C38 C33 N7 117.0(2) . . ?
C34 C33 N7 119.2(3) . . ?
C34 C33 C38 123.3(3) . . ?
N2 C2 Fe1 118.68(19) . . ?
N2 C2 N1 102.7(2) . . ?
N1 C2 Fe1 138.6(2) . . ?
N4 C25 H25 126.8 . . ?
C26 C25 N4 106.4(3) . . ?
C26 C25 H25 126.8 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C15 C20 N4 120.7(2) . . ?
C19 C20 N4 117.5(2) . . ?
C19 C20 C15 121.7(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
N2 C4 H4 127.0 . . ?
C3 C4 N2 106.0(3) . . ?
C3 C4 H4 127.0 . . ?
C7 C11 C14 109.9(2) . . ?
C12 C11 C7 112.0(2) . . ?
C12 C11 C13 108.6(2) . . ?
C12 C11 C14 109.6(2) . . ?
C13 C11 C7 107.9(2) . . ?
C13 C11 C14 108.7(3) . . ?
N5 C26 H26 126.1 . . ?
C25 C26 N5 107.7(2) . . ?
C25 C26 H26 126.1 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C34 C35 C39 120.9(3) . . ?
C36 C35 C34 116.3(3) . . ?
C36 C35 C39 122.7(3) . . ?
C6 C7 C11 123.6(3) . . ?
C8 C7 C6 117.0(3) . . ?
C8 C7 C11 119.3(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
N1 C3 H3 126.2 . . ?
C4 C3 N1 107.6(2) . . ?
C4 C3 H3 126.2 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.3(3) . . ?
C46 C45 H45 119.3 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C48 C47 H47 118.3 . . ?
C46 C47 C48 123.4(3) . . ?
C46 C47 H47 118.3 . . ?
N7 C31 H31 126.9 . . ?
C32 C31 N7 106.1(3) . . ?
C32 C31 H31 126.9 . . ?
N9 C53 H53 126.6 . . ?
C54 C53 N9 106.8(2) . . ?
C54 C53 H53 126.6 . . ?
C38 C37 S2 120.7(2) . . ?
C36 C37 S2 115.5(2) . . ?
C36 C37 C38 123.2(3) . . ?
C45 C46 C47 116.0(3) . . ?
C45 C46 C49 120.5(3) . . ?
C47 C46 C49 123.4(3) . . ?
N10 C54 H54 126.3 . . ?
C53 C54 N10 107.3(2) . . ?
C53 C54 H54 126.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N10 C56 H56A 109.5 . . ?
N10 C56 H56B 109.5 . . ?
N10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C20 C19 H19 118.5 . . ?
C20 C19 C18 122.9(3) . . ?
C18 C19 H19 118.5 . . ?
C50 C49 C46 109.7(3) . . ?
C50 C49 C52 110.1(3) . . ?
C52 C49 C46 108.2(3) . . ?
C51 C49 C46 111.9(3) . . ?
C51 C49 C50 108.1(3) . . ?
C51 C49 C52 108.7(3) . . ?
C17 C18 C19 116.4(3) . . ?
C17 C18 C21 123.0(3) . . ?
C19 C18 C21 120.6(3) . . ?
C41 C39 C35 108.8(3) . . ?
C40 C39 C35 111.1(3) . . ?
C40 C39 C41 109.2(3) . . ?
C42 C39 C35 109.7(3) . . ?
C42 C39 C41 109.2(3) . . ?
C42 C39 C40 108.8(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C32 H32 126.3 . . ?
C31 C32 N6 107.4(3) . . ?
C31 C32 H32 126.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C21 C22 108.6(3) . . ?
C18 C21 C24 108.8(3) . . ?
C23 C21 C18 112.4(3) . . ?
C23 C21 C22 108.7(3) . . ?
C23 C21 C24 108.8(3) . . ?
C24 C21 C22 109.6(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl00 C02A Cl1 110.8(2) . . ?
Cl00 C02A H02A 109.5 . . ?
Cl00 C02A H02B 109.5 . . ?
Cl1 C02A H02A 109.5 . . ?
Cl1 C02A H02B 109.5 . . ?
H02A C02A H02B 108.1 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cl2 C02E H02C 109.6 . . ?
Cl2 C02E H02D 109.6 . . ?
Cl C02E Cl2 110.2(2) . . ?
Cl C02E H02C 109.6 . . ?
Cl C02E H02D 109.6 . . ?
H02C C02E H02D 108.1 . . ?

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 N8 C38 C33 -36.1(3) . . . . ?
Fe1 N8 C38 C37 143.2(2) . . . . ?
Fe1 N8 C43 C48 34.1(3) . . . . ?
Fe1 N8 C43 C44 -147.1(2) . . . . ?
Fe1 N3 C10 C5 43.1(3) . . . . ?
Fe1 N3 C10 C9 -140.1(2) . . . . ?
Fe1 N3 C15 C16 148.0(2) . . . . ?
Fe1 N3 C15 C20 -36.7(3) . . . . ?
S2 C44 C45 C46 -170.4(2) . . . . ?
S1 C9 C8 C7 -178.4(2) . . . . ?
S1 C16 C15 N3 -12.5(4) . . . . ?
S1 C16 C15 C20 171.9(2) . . . . ?
S1 C16 C17 C18 -170.1(2) . . . . ?
O4 S2 C44 C43 -102.0(2) . . . . ?
O4 S2 C44 C45 70.0(2) . . . . ?
O4 S2 C37 C38 98.3(2) . . . . ?
O4 S2 C37 C36 -72.9(2) . . . . ?
O3 S2 C44 C43 132.0(2) . . . . ?
O3 S2 C44 C45 -56.0(3) . . . . ?
O3 S2 C37 C38 -135.6(2) . . . . ?
O3 S2 C37 C36 53.2(3) . . . . ?
O1 S1 C9 C10 90.3(2) . . . . ?
O1 S1 C9 C8 -92.2(2) . . . . ?
O1 S1 C16 C15 -86.0(2) . . . . ?
O1 S1 C16 C17 88.5(2) . . . . ?
O2 S1 C9 C10 -139.8(2) . . . . ?
O2 S1 C9 C8 37.8(3) . . . . ?
O2 S1 C16 C15 145.7(2) . . . . ?
O2 S1 C16 C17 -39.8(3) . . . . ?
N2 C5 C6 C7 168.0(3) . . . . ?
N2 C4 C3 N1 0.2(3) . . . . ?
N9 C48 C43 N8 6.9(4) . . . . ?
N9 C48 C43 C44 -172.0(2) . . . . ?
N9 C48 C47 C46 175.3(3) . . . . ?
N9 C53 C54 N10 1.1(3) . . . . ?
N8 C38 C33 N7 -20.3(4) . . . . ?
N8 C38 C33 C34 167.9(3) . . . . ?
N8 C38 C37 S2 21.6(4) . . . . ?
N8 C38 C37 C36 -167.9(3) . . . . ?
N8 C43 C44 S2 -12.8(4) . . . . ?
N8 C43 C44 C45 176.0(3) . . . . ?
N3 C10 C5 N2 10.5(4) . . . . ?
N3 C10 C5 C6 -177.0(3) . . . . ?
N3 C10 C9 S1 -2.8(4) . . . . ?
N3 C10 C9 C8 179.7(3) . . . . ?
N3 C15 C20 N4 -2.5(4) . . . . ?
N3 C15 C20 C19 -178.8(3) . . . . ?
N4 C25 C26 N5 -0.7(3) . . . . ?
N4 C20 C19 C18 -170.1(3) . . . . ?
N7 C33 C34 C35 -168.8(3) . . . . ?
N7 C31 C32 N6 -0.9(3) . . . . ?
C10 N3 C15 C16 -20.8(4) . . . . ?
C10 N3 C15 C20 154.5(3) . . . . ?
C10 C5 C6 C7 -4.5(4) . . . . ?
C10 C9 C8 C7 -0.9(4) . . . . ?
C48 N9 C55 Fe1 16.1(4) . . . . ?
C48 N9 C55 N10 -167.3(3) . . . . ?
C48 N9 C53 C54 168.5(3) . . . . ?
C48 C43 C44 S2 166.1(2) . . . . ?
C48 C43 C44 C45 -5.2(4) . . . . ?
C48 C47 C46 C45 -1.7(4) . . . . ?
C48 C47 C46 C49 177.3(3) . . . . ?
C38 N8 C43 C48 -164.8(3) . . . . ?
C38 N8 C43 C44 14.0(4) . . . . ?
C38 C33 C34 C35 2.8(5) . . . . ?
C43 N8 C38 C33 161.7(2) . . . . ?
C43 N8 C38 C37 -19.0(4) . . . . ?
C43 C48 C47 C46 -2.2(5) . . . . ?
C43 C44 C45 C46 1.5(5) . . . . ?
C30 N7 C33 C38 31.1(4) . . . . ?
C30 N7 C33 C34 -156.8(3) . . . . ?
C30 N7 C31 C32 -1.3(3) . . . . ?
C30 N6 C32 C31 2.8(3) . . . . ?
C5 N2 C2 Fe1 -2.5(4) . . . . ?
C5 N2 C2 N1 175.8(2) . . . . ?
C5 N2 C4 C3 -176.3(2) . . . . ?
C5 C10 C9 S1 174.2(2) . . . . ?
C5 C10 C9 C8 -3.2(4) . . . . ?
C5 C6 C7 C11 -175.8(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C44 S2 C37 C38 -15.8(3) . . . . ?
C44 S2 C37 C36 173.0(2) . . . . ?
C44 C45 C46 C47 2.1(4) . . . . ?
C44 C45 C46 C49 -176.9(3) . . . . ?
C55 N9 C48 C43 -35.8(4) . . . . ?
C55 N9 C48 C47 146.7(3) . . . . ?
C55 N9 C53 C54 -2.9(3) . . . . ?
C55 N10 C54 C53 0.9(4) . . . . ?
C9 S1 C16 C15 31.5(2) . . . . ?
C9 S1 C16 C17 -154.0(2) . . . . ?
C9 C10 C5 N2 -166.7(2) . . . . ?
C9 C10 C5 C6 5.9(4) . . . . ?
C27 N4 C25 C26 1.4(3) . . . . ?
C27 N4 C20 C15 31.0(4) . . . . ?
C27 N4 C20 C19 -152.6(3) . . . . ?
C27 N5 C26 C25 -0.2(3) . . . . ?
C16 S1 C9 C10 -24.5(3) . . . . ?
C16 S1 C9 C8 153.1(2) . . . . ?
C16 C15 C20 N4 173.3(2) . . . . ?
C16 C15 C20 C19 -3.0(4) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C16 C17 C18 C21 178.1(3) . . . . ?
C15 N3 C10 C5 -147.7(3) . . . . ?
C15 N3 C10 C9 29.2(4) . . . . ?
C15 C16 C17 C18 4.1(5) . . . . ?
C15 C20 C19 C18 6.3(5) . . . . ?
C33 N7 C30 Fe1 19.3(3) . . . . ?
C33 N7 C30 N6 -161.5(2) . . . . ?
C33 N7 C31 C32 163.4(3) . . . . ?
C33 C38 C37 S2 -159.0(2) . . . . ?
C33 C38 C37 C36 11.5(4) . . . . ?
C33 C34 C35 C36 6.7(4) . . . . ?
C33 C34 C35 C39 -176.5(3) . . . . ?
C2 N2 C5 C10 -32.6(4) . . . . ?
C2 N2 C5 C6 154.7(3) . . . . ?
C2 N2 C4 C3 0.0(3) . . . . ?
C2 N1 C3 C4 -0.3(3) . . . . ?
C25 N4 C27 Fe1 172.54(19) . . . . ?
C25 N4 C27 N5 -1.4(3) . . . . ?
C25 N4 C20 C15 -157.0(3) . . . . ?
C25 N4 C20 C19 19.4(4) . . . . ?
C34 C35 C39 C41 -70.5(4) . . . . ?
C34 C35 C39 C40 169.2(3) . . . . ?
C34 C35 C39 C42 48.9(4) . . . . ?
C20 N4 C27 Fe1 -14.9(4) . . . . ?
C20 N4 C27 N5 171.2(3) . . . . ?
C20 N4 C25 C26 -171.8(3) . . . . ?
C20 C19 C18 C17 -4.2(4) . . . . ?
C20 C19 C18 C21 176.8(3) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C4 N2 C5 C10 143.1(3) . . . . ?
C4 N2 C5 C6 -29.6(4) . . . . ?
C4 N2 C2 Fe1 -178.53(18) . . . . ?
C4 N2 C2 N1 -0.2(3) . . . . ?
C11 C7 C8 C9 178.6(3) . . . . ?
C26 N5 C27 Fe1 -171.7(2) . . . . ?
C26 N5 C27 N4 1.0(3) . . . . ?
C36 C35 C39 C41 106.0(3) . . . . ?
C36 C35 C39 C40 -14.2(4) . . . . ?
C36 C35 C39 C42 -134.6(3) . . . . ?
C35 C36 C37 S2 168.2(2) . . . . ?
C35 C36 C37 C38 -2.8(5) . . . . ?
C17 C16 C15 N3 173.5(3) . . . . ?
C17 C16 C15 C20 -2.1(4) . . . . ?
C17 C18 C21 C23 4.5(4) . . . . ?
C17 C18 C21 C22 -115.8(3) . . . . ?
C17 C18 C21 C24 125.0(3) . . . . ?
C3 N1 C2 Fe1 178.1(2) . . . . ?
C3 N1 C2 N2 0.3(3) . . . . ?
C45 C46 C49 C50 -46.7(4) . . . . ?
C45 C46 C49 C52 73.5(4) . . . . ?
C45 C46 C49 C51 -166.7(3) . . . . ?
C47 C48 C43 N8 -175.6(3) . . . . ?
C47 C48 C43 C44 5.4(4) . . . . ?
C47 C46 C49 C50 134.4(3) . . . . ?
C47 C46 C49 C52 -105.4(4) . . . . ?
C47 C46 C49 C51 14.4(5) . . . . ?
C31 N7 C30 Fe1 -176.34(19) . . . . ?
C31 N7 C30 N6 2.9(3) . . . . ?
C31 N7 C33 C38 -131.6(3) . . . . ?
C31 N7 C33 C34 40.5(4) . . . . ?
C53 N9 C48 C43 154.4(3) . . . . ?
C53 N9 C48 C47 -23.1(4) . . . . ?
C53 N9 C55 Fe1 -173.4(2) . . . . ?
C53 N9 C55 N10 3.3(3) . . . . ?
C37 S2 C44 C43 12.1(3) . . . . ?
C37 S2 C44 C45 -175.8(2) . . . . ?
C37 C38 C33 N7 160.3(2) . . . . ?
C37 C38 C33 C34 -11.5(4) . . . . ?
C37 C36 C35 C34 -6.7(4) . . . . ?
C37 C36 C35 C39 176.6(3) . . . . ?
C54 N10 C55 Fe1 173.2(2) . . . . ?
C54 N10 C55 N9 -2.6(3) . . . . ?
C12 C11 C7 C6 -2.6(4) . . . . ?
C12 C11 C7 C8 -178.3(3) . . . . ?
C56 N10 C55 Fe1 -11.9(5) . . . . ?
C56 N10 C55 N9 172.3(3) . . . . ?
C56 N10 C54 C53 -174.7(3) . . . . ?
C19 C18 C21 C23 -176.5(3) . . . . ?
C19 C18 C21 C22 63.2(4) . . . . ?
C19 C18 C21 C24 -56.0(4) . . . . ?
C13 C11 C7 C6 116.9(3) . . . . ?
C13 C11 C7 C8 -58.8(3) . . . . ?
C29 N6 C30 Fe1 -8.3(5) . . . . ?
C29 N6 C30 N7 172.8(3) . . . . ?
C29 N6 C32 C31 -173.7(3) . . . . ?
C32 N6 C30 Fe1 175.5(2) . . . . ?
C32 N6 C30 N7 -3.4(3) . . . . ?
C14 C11 C7 C6 -124.7(3) . . . . ?
C14 C11 C7 C8 59.6(3) . . . . ?
C1 N1 C2 Fe1 -4.1(5) . . . . ?
C1 N1 C2 N2 178.1(3) . . . . ?
C1 N1 C3 C4 -178.3(3) . . . . ?
C28 N5 C27 Fe1 19.0(5) . . . . ?
C28 N5 C27 N4 -168.4(3) . . . . ?
C28 N5 C26 C25 170.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
