# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2368042'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H76 B4 Co2 Fe4 I4 N52, 4(C H4 O), H2 O'
_chemical_formula_sum            'C100 H94 B4 Co2 Fe4 I4 N52 O5'
_chemical_formula_weight         2996.37
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.3825(4)
_cell_length_b                   13.8767(4)
_cell_length_c                   17.8617(5)
_cell_angle_alpha                79.1420(10)
_cell_angle_beta                 70.1710(10)
_cell_angle_gamma                77.3290(10)
_cell_volume                     3020.78(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.375
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65667
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10352
_reflns_number_total             13878
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13878
_refine_ls_number_restraints     722
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.041
_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)+(0.0405P)²+4.2554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1B = H1B-H1A
 0.85 with sigma of 0.02
 O2-C49 = O2A-C49A
 1.43 with sigma of 0.01
 O1-H1A
 1.388 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C49 \\sim O2 \\sim C49A \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
N8 \\sim N10 \\sim C40 \\sim C41 \\sim C42 \\sim C40A \\sim C41A \\sim C42A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C49A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C50)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C50, O3, C49, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N8, N10, C40A, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{N8, N10, C40, C41, C42}
6. Others
 Sof(C49A)=Sof(H23)=Sof(H24)=Sof(H25)=Sof(O2A)=Sof(H26)=1-FVAR(1)
 Sof(C49)=Sof(H19)=Sof(H20)=Sof(H21)=Sof(O2)=Sof(H22)=FVAR(1)
 Sof(C40A)=Sof(H12)=Sof(C41A)=Sof(H13)=Sof(C42A)=Sof(H14)=1-FVAR(2)
 Sof(C40)=Sof(H9)=Sof(C41)=Sof(H10)=Sof(C42)=Sof(H11)=FVAR(2)
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
7.a Riding coordinates:
 O3(H18), O2(H22), O1(H1A,H1B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H), C8(HA), C9(HB), C10(HC), C11(HD), C12(HE), C13(HF), C14(HG), C15(HH),
 C16(HI), C17(HJ), C18(HK), C19(HL), C20(HM), C21(HN), C22(HO), C23(HP),
 C24(HQ), C25(HR), C26(HS), C27(HT), C28(HU), C29(HV), C30(HW), C31(HX),
 C32(HY), C33(HZ), C35(H1), C36(H2), C38(H3), C39(H4), C44(H5), C45(H6),
 C47(H7), C48(H8), C40(H9), C41(H10), C42(H11), C40A(H12), C41A(H13), C42A(H14)
7.c Idealised Me refined as rotating group:
 C50(H15,H16,H17), C49(H19,H20,H21), C49A(H23,H24,H25)
7.d Idealised tetrahedral OH refined as rotating group:
 O2A(H26)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B 0.1210(3) 0.2997(3) 0.8565(2) 0.0394(8) Uani 1 1 d . U . . .
B2 B 0.4535(3) 0.3755(3) 0.1524(2) 0.0339(7) Uani 1 1 d . U . . .
C1 C 0.2771(3) 0.2028(3) 0.6082(2) 0.0541(10) Uani 1 1 d . U . . .
C2 C 0.1370(3) 0.3745(3) 0.59930(19) 0.0365(7) Uani 1 1 d . U . . .
C3 C 0.3299(3) 0.3789(3) 0.60540(18) 0.0368(7) Uani 1 1 d . U . . .
C4 C 0.3151(3) 0.6584(3) 0.27451(19) 0.0417(8) Uani 1 1 d . U . . .
C5 C 0.3990(2) 0.5193(2) 0.36860(17) 0.0321(6) Uani 1 1 d . U . . .
C6 C 0.2078(2) 0.5165(2) 0.36367(17) 0.0319(6) Uani 1 1 d . U . . .
C7 C 0.0888(4) 0.3099(4) 1.0600(2) 0.0661(12) Uani 1 1 d . U . . .
H H 0.102325 0.334113 1.100169 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0408(4) 0.2276(4) 1.0717(3) 0.0701(12) Uani 1 1 d . U . . .
HA H 0.013924 0.188668 1.119990 0.084 Uiso 1 1 calc R U . . .
C9 C 0.0409(4) 0.2157(3) 1.0008(2) 0.0645(11) Uani 1 1 d . U . . .
HB H 0.017364 0.163489 0.989511 0.077 Uiso 1 1 calc R U . . .
C10 C -0.0405(3) 0.2198(3) 0.8519(2) 0.0521(9) Uani 1 1 d . U . . .
HC H -0.082940 0.216649 0.905454 0.063 Uiso 1 1 calc R U . . .
C11 C -0.0656(3) 0.1936(3) 0.7911(3) 0.0596(10) Uani 1 1 d . U . . .
HD H -0.126708 0.169063 0.794998 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0187(3) 0.2112(3) 0.7233(2) 0.0519(9) Uani 1 1 d . U . . .
HE H 0.023992 0.200266 0.672176 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3085(3) 0.2048(3) 0.8695(2) 0.0554(10) Uani 1 1 d . U . . .
HF H 0.292002 0.196397 0.925057 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4065(3) 0.1744(4) 0.8164(3) 0.0680(12) Uani 1 1 d . U . . .
HG H 0.468946 0.142006 0.828342 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3938(3) 0.2018(3) 0.7415(2) 0.0560(10) Uani 1 1 d . U . . .
HH H 0.447545 0.190616 0.693292 0.067 Uiso 1 1 calc R U . . .
C16 C 0.0788(3) 0.4975(3) 0.8441(2) 0.0454(8) Uani 1 1 d . U . . .
HI H 0.047910 0.507732 0.897710 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0934(3) 0.5710(3) 0.7799(2) 0.0504(9) Uani 1 1 d . U . . .
HJ H 0.075063 0.639385 0.781245 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1412(3) 0.5215(3) 0.7129(2) 0.0445(8) Uani 1 1 d . U . . .
HK H 0.160628 0.551940 0.660240 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5493(3) 0.3460(3) 0.0041(2) 0.0553(10) Uani 1 1 d . U . . .
HL H 0.569402 0.408121 -0.016291 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5617(4) 0.2718(4) -0.0397(2) 0.0690(12) Uani 1 1 d . U . . .
HM H 0.593026 0.271696 -0.094836 0.083 Uiso 1 1 calc R U . . .
C21 C 0.5176(4) 0.1967(4) 0.0154(3) 0.0837(16) Uani 1 1 d . U . . .
HN H 0.513353 0.136326 0.002198 0.100 Uiso 1 1 calc R U . . .
C22 C 0.6307(3) 0.4567(3) 0.10718(19) 0.0423(8) Uani 1 1 d . U . . .
HO H 0.675262 0.419260 0.066551 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6580(3) 0.5303(3) 0.1332(2) 0.0509(9) Uani 1 1 d . U . . .
HP H 0.723242 0.553706 0.113673 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5681(3) 0.5631(3) 0.1950(2) 0.0451(8) Uani 1 1 d . U . . .
HQ H 0.563531 0.612962 0.224888 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4526(3) 0.2164(3) 0.2626(2) 0.0499(9) Uani 1 1 d . U . . .
HR H 0.488561 0.165793 0.230759 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4145(4) 0.2051(3) 0.3452(2) 0.0582(10) Uani 1 1 d . U . . .
HS H 0.418468 0.146380 0.379982 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3692(3) 0.3000(3) 0.3652(2) 0.0470(8) Uani 1 1 d . U . . .
HT H 0.337128 0.315420 0.417459 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2922(3) 0.4409(3) 0.09301(19) 0.0430(8) Uani 1 1 d . U . . .
HU H 0.314377 0.402258 0.051184 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2001(3) 0.5097(3) 0.1121(2) 0.0513(9) Uani 1 1 d . U . . .
HV H 0.148066 0.527447 0.085984 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2007(3) 0.5474(3) 0.1787(2) 0.0438(8) Uani 1 1 d . U . . .
HW H 0.147108 0.595434 0.205454 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3908(3) 0.6476(3) 0.61147(19) 0.0397(7) Uani 1 1 d . U . . .
HX H 0.409209 0.605834 0.653734 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3744(4) 0.7044(3) 0.4950(2) 0.0587(11) Uani 1 1 d . U . . .
HY H 0.378947 0.708264 0.441425 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3285(4) 0.7781(3) 0.5409(2) 0.0635(11) Uani 1 1 d . U . . .
HZ H 0.296733 0.841805 0.525084 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3005(3) 0.7929(3) 0.6851(2) 0.0426(8) Uani 1 1 d . U . . .
C35 C 0.2811(3) 0.7398(3) 0.7600(2) 0.0531(9) Uani 1 1 d . U . . .
H1 H 0.290106 0.670688 0.765795 0.064 Uiso 1 1 calc R U . . .
C36 C 0.2480(4) 0.7895(3) 0.8270(2) 0.0594(11) Uani 1 1 d . U . . .
H2 H 0.235661 0.753728 0.877923 0.071 Uiso 1 1 calc R U . . .
C37 C 0.2334(3) 0.8911(3) 0.8180(2) 0.0564(10) Uani 1 1 d . U . . .
C38 C 0.2532(5) 0.9441(3) 0.7433(3) 0.0772(14) Uani 1 1 d . U . . .
H3 H 0.243066 1.013283 0.737501 0.093 Uiso 1 1 calc R U . . .
C39 C 0.2885(4) 0.8943(3) 0.6759(3) 0.0714(13) Uani 1 1 d . U . . .
H4 H 0.303769 0.929854 0.624839 0.086 Uiso 1 1 calc R U . . .
C43 C 0.0812(3) 0.2095(3) 0.3168(2) 0.0425(8) Uani 1 1 d . U . . .
C44 C 0.0405(4) 0.1305(4) 0.3101(3) 0.0734(14) Uani 1 1 d . U . . .
H5 H -0.024494 0.116097 0.346744 0.088 Uiso 1 1 calc R U . . .
C45 C 0.0954(4) 0.0720(4) 0.2492(3) 0.0802(15) Uani 1 1 d . U . . .
H6 H 0.067718 0.018156 0.244771 0.096 Uiso 1 1 calc R U . . .
C46 C 0.1910(3) 0.0941(3) 0.1954(2) 0.0544(10) Uani 1 1 d . U . . .
C47 C 0.2309(3) 0.1737(3) 0.2010(2) 0.0573(10) Uani 1 1 d . U . . .
H7 H 0.295077 0.189025 0.163735 0.069 Uiso 1 1 calc R U . . .
C48 C 0.1758(3) 0.2320(3) 0.2622(2) 0.0582(11) Uani 1 1 d . U . . .
H8 H 0.203078 0.286254 0.266228 0.070 Uiso 1 1 calc R U . . .
Co1 Co 0.500000 0.500000 0.500000 0.02876(13) Uani 1 2 d S U P . .
Co2 Co 0.000000 0.500000 0.500000 0.02886(13) Uani 1 2 d S U P A .
Fe1 Fe 0.21532(4) 0.31020(3) 0.67226(3) 0.03384(11) Uani 1 1 d . U . . .
Fe2 Fe 0.34330(3) 0.51609(3) 0.28693(2) 0.02934(10) Uani 1 1 d . U . . .
I1 I 0.18533(4) 0.96372(3) 0.92012(2) 0.10022(16) Uani 1 1 d . . . . .
I2 I 0.27631(3) 0.00582(3) 0.10300(2) 0.08604(13) Uani 1 1 d . . . . .
N1 N 0.3166(4) 0.1382(3) 0.5708(3) 0.0972(16) Uani 1 1 d . U . . .
N2 N 0.0867(2) 0.4184(2) 0.55976(15) 0.0366(6) Uani 1 1 d . U . . .
N3 N 0.3939(2) 0.4255(2) 0.56702(15) 0.0357(6) Uani 1 1 d . U . . .
N4 N 0.2984(3) 0.7432(3) 0.2719(2) 0.0722(11) Uani 1 1 d . U . . .
N5 N 0.4348(2) 0.5196(2) 0.41918(14) 0.0354(6) Uani 1 1 d . U . . .
N6 N 0.1255(2) 0.5166(2) 0.41279(15) 0.0356(6) Uani 1 1 d . U . . .
N7 N 0.4137(2) 0.6227(2) 0.53927(15) 0.0359(6) Uani 1 1 d . U . . .
N8 N -0.0120(2) 0.3841(2) 0.45893(15) 0.0359(6) Uani 1 1 d D U . . .
N10 N 0.0254(2) 0.2673(2) 0.38169(16) 0.0415(6) Uani 1 1 d D U . . .
C40 C 0.0599(9) 0.3421(8) 0.3979(6) 0.036(2) Uani 0.512(15) 1 d D U P A 1
H9 H 0.125990 0.361887 0.369682 0.043 Uiso 0.512(15) 1 calc R U P A 1
C41 C -0.0995(6) 0.3355(8) 0.4805(6) 0.048(2) Uani 0.512(15) 1 d D U P A 1
H10 H -0.163394 0.349683 0.521667 0.058 Uiso 0.512(15) 1 calc R U P A 1
C42 C -0.0775(6) 0.2649(8) 0.4327(6) 0.051(2) Uani 0.512(15) 1 d D U P A 1
H11 H -0.123144 0.222401 0.433850 0.061 Uiso 0.512(15) 1 calc R U P A 1
N9 N 0.3373(2) 0.7411(2) 0.61595(17) 0.0430(7) Uani 1 1 d . U . . .
N11 N 0.1130(3) 0.3498(3) 0.9841(2) 0.0647(9) Uani 1 1 d . U . . .
N12 N 0.0806(2) 0.2908(2) 0.94669(16) 0.0443(7) Uani 1 1 d . U . . .
N13 N 0.0552(2) 0.2508(2) 0.82187(16) 0.0398(6) Uani 1 1 d . U . . .
N14 N 0.0920(2) 0.2464(2) 0.74121(16) 0.0410(6) Uani 1 1 d . U . . .
N15 N 0.2399(2) 0.2486(2) 0.82863(16) 0.0404(6) Uani 1 1 d . U . . .
N16 N 0.2929(2) 0.2469(2) 0.74878(16) 0.0418(6) Uani 1 1 d . U . . .
N17 N 0.1164(2) 0.4089(2) 0.81686(15) 0.0366(6) Uani 1 1 d . U . . .
N18 N 0.1551(2) 0.4234(2) 0.73526(15) 0.0364(6) Uani 1 1 d . U . . .
N19 N 0.4818(3) 0.2206(3) 0.0897(2) 0.0709(11) Uani 1 1 d . U . . .
N20 N 0.5026(2) 0.3141(2) 0.08294(16) 0.0423(7) Uani 1 1 d . U . . .
N21 N 0.52769(19) 0.4474(2) 0.15052(14) 0.0338(6) Uani 1 1 d . U . . .
N22 N 0.4896(2) 0.5133(2) 0.20533(14) 0.0347(6) Uani 1 1 d . U . . .
N23 N 0.4287(2) 0.3132(2) 0.23599(15) 0.0361(6) Uani 1 1 d . U . . .
N24 N 0.3774(2) 0.3663(2) 0.30011(14) 0.0350(6) Uani 1 1 d . U . . .
N25 N 0.3454(2) 0.4389(2) 0.14551(14) 0.0330(6) Uani 1 1 d . U . . .
N26 N 0.2886(2) 0.5051(2) 0.19871(14) 0.0333(6) Uani 1 1 d . U . . .
C40A C 0.0445(10) 0.3554(8) 0.3884(6) 0.037(3) Uani 0.488(15) 1 d D U P A 2
H12 H 0.091768 0.391796 0.348301 0.045 Uiso 0.488(15) 1 calc R U P A 2
C41A C -0.0678(10) 0.3081(7) 0.5022(5) 0.052(2) Uani 0.488(15) 1 d D U P A 2
H13 H -0.113284 0.306970 0.554855 0.063 Uiso 0.488(15) 1 calc R U P A 2
C42A C -0.0449(10) 0.2364(7) 0.4553(5) 0.056(2) Uani 0.488(15) 1 d D U P A 2
H14 H -0.071418 0.176682 0.469527 0.067 Uiso 0.488(15) 1 calc R U P A 2
C50 C 0.3380(8) 0.9518(8) 0.3329(6) 0.163(3) Uani 1 1 d . U . . .
H15 H 0.360069 0.954019 0.275587 0.244 Uiso 1 1 calc R U . . .
H16 H 0.397768 0.920731 0.351990 0.244 Uiso 1 1 calc R U . . .
H17 H 0.313749 1.018237 0.347062 0.244 Uiso 1 1 calc R U . . .
O3 O 0.2515(7) 0.8952(5) 0.3687(4) 0.197(3) Uani 1 1 d . U . . .
H18 H 0.258638 0.852030 0.340810 0.295 Uiso 1 1 d R U . . .
C49 C 0.1448(15) 1.0632(9) 0.5100(10) 0.177(5) Uani 0.749(11) 1 d D U P B 1
H19 H 0.107778 1.110355 0.477451 0.265 Uiso 0.749(11) 1 calc R U P B 1
H20 H 0.220057 1.067670 0.490482 0.265 Uiso 0.749(11) 1 calc R U P B 1
H21 H 0.115386 1.077531 0.564537 0.265 Uiso 0.749(11) 1 calc R U P B 1
O2 O 0.1317(8) 0.9667(6) 0.5065(6) 0.184(4) Uani 0.749(11) 1 d D U P B 1
H22 H 0.169746 0.947870 0.463360 0.276 Uiso 0.749(11) 1 d R U P B 1
C49A C 0.151(3) 1.006(3) 0.571(3) 0.154(7) Uani 0.251(11) 1 d D U P B 2
H23 H 0.216773 0.994002 0.527137 0.230 Uiso 0.251(11) 1 calc R U P B 2
H24 H 0.130884 0.943092 0.598111 0.230 Uiso 0.251(11) 1 calc R U P B 2
H25 H 0.162959 1.041168 0.607592 0.230 Uiso 0.251(11) 1 calc R U P B 2
O2A O 0.069(3) 1.063(3) 0.541(2) 0.193(7) Uani 0.251(11) 1 d D U P B 2
H26 H 0.012639 1.072092 0.578026 0.289 Uiso 0.251(11) 1 calc R U P B 2
O1 O 0.4558(9) -0.0225(8) 0.4772(6) 0.143(4) Uani 0.5 1 d D . P C -1
H1A H 0.431504 0.032730 0.496331 0.214 Uiso 0.5 1 d DR U P C -1
H1B H 0.523734 -0.029020 0.466141 0.214 Uiso 0.5 1 d DR U P C -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
B1 N12 1.505(4) . ?
B1 N13 1.552(5) . ?
B1 N15 1.543(5) . ?
B1 N17 1.545(5) . ?
B2 N20 1.516(4) . ?
B2 N21 1.543(4) . ?
B2 N23 1.546(4) . ?
B2 N25 1.550(4) . ?
C1 Fe1 1.917(4) . ?
C1 N1 1.144(5) . ?
C2 Fe1 1.916(3) . ?
C2 N2 1.142(4) . ?
C3 Fe1 1.912(3) . ?
C3 N3 1.140(4) . ?
C4 Fe2 1.912(4) . ?
C4 N4 1.144(5) . ?
C5 Fe2 1.861(3) . ?
C5 N5 1.158(4) . ?
C6 Fe2 1.866(3) . ?
C6 N6 1.151(4) . ?
C7 H 0.9300 . ?
C7 C8 1.379(7) . ?
C7 N11 1.323(5) . ?
C8 HA 0.9300 . ?
C8 C9 1.306(6) . ?
C9 HB 0.9300 . ?
C9 N12 1.348(5) . ?
C10 HC 0.9300 . ?
C10 C11 1.369(6) . ?
C10 N13 1.342(4) . ?
C11 HD 0.9300 . ?
C11 C12 1.372(5) . ?
C12 HE 0.9300 . ?
C12 N14 1.336(4) . ?
C13 HF 0.9300 . ?
C13 C14 1.365(6) . ?
C13 N15 1.337(4) . ?
C14 HG 0.9300 . ?
C14 C15 1.377(6) . ?
C15 HH 0.9300 . ?
C15 N16 1.332(4) . ?
C16 HI 0.9300 . ?
C16 C17 1.373(5) . ?
C16 N17 1.338(4) . ?
C17 HJ 0.9300 . ?
C17 C18 1.382(5) . ?
C18 HK 0.9300 . ?
C18 N18 1.335(4) . ?
C19 HL 0.9300 . ?
C19 C20 1.357(6) . ?
C19 N20 1.364(4) . ?
C20 HM 0.9300 . ?
C20 C21 1.376(7) . ?
C21 HN 0.9300 . ?
C21 N19 1.329(5) . ?
C22 HO 0.9300 . ?
C22 C23 1.360(5) . ?
C22 N21 1.355(4) . ?
C23 HP 0.9300 . ?
C23 C24 1.386(5) . ?
C24 HQ 0.9300 . ?
C24 N22 1.325(4) . ?
C25 HR 0.9300 . ?
C25 C26 1.379(5) . ?
C25 N23 1.343(4) . ?
C26 HS 0.9300 . ?
C26 C27 1.381(6) . ?
C27 HT 0.9300 . ?
C27 N24 1.329(4) . ?
C28 HU 0.9300 . ?
C28 C29 1.366(5) . ?
C28 N25 1.350(4) . ?
C29 HV 0.9300 . ?
C29 C30 1.391(5) . ?
C30 HW 0.9300 . ?
C30 N26 1.325(4) . ?
C31 HX 0.9300 . ?
C31 N7 1.315(4) . ?
C31 N9 1.341(4) . ?
C32 HY 0.9300 . ?
C32 C33 1.338(5) . ?
C32 N7 1.368(5) . ?
C33 HZ 0.9300 . ?
C33 N9 1.378(5) . ?
C34 C35 1.370(5) . ?
C34 C39 1.365(5) . ?
C34 N9 1.432(4) . ?
C35 H1 0.9300 . ?
C35 C36 1.386(5) . ?
C36 H2 0.9300 . ?
C36 C37 1.368(6) . ?
C37 C38 1.367(6) . ?
C37 I1 2.090(4) . ?
C38 H3 0.9300 . ?
C38 C39 1.391(6) . ?
C39 H4 0.9300 . ?
C43 C44 1.366(5) . ?
C43 C48 1.368(5) . ?
C43 N10 1.431(4) . ?
C44 H5 0.9300 . ?
C44 C45 1.383(6) . ?
C45 H6 0.9300 . ?
C45 C46 1.372(6) . ?
C46 C47 1.362(6) . ?
C46 I2 2.096(4) . ?
C47 H7 0.9300 . ?
C47 C48 1.384(5) . ?
C48 H8 0.9300 . ?
Co1 N3 1.882(3) 2_666 ?
Co1 N3 1.882(3) . ?
Co1 N5 1.876(2) 2_666 ?
Co1 N5 1.876(2) . ?
Co1 N7 1.940(3) 2_666 ?
Co1 N7 1.940(3) . ?
Co2 N2 1.891(3) . ?
Co2 N2 1.891(3) 2_566 ?
Co2 N6 1.887(3) . ?
Co2 N6 1.887(2) 2_566 ?
Co2 N8 1.947(3) . ?
Co2 N8 1.947(3) 2_566 ?
Fe1 N14 1.969(3) . ?
Fe1 N16 1.956(3) . ?
Fe1 N18 1.969(3) . ?
Fe2 N22 2.003(2) . ?
Fe2 N24 2.014(3) . ?
Fe2 N26 1.991(2) . ?
N8 C40 1.318(6) . ?
N8 C41 1.384(7) . ?
N8 C40A 1.314(7) . ?
N8 C41A 1.383(7) . ?
N10 C40 1.335(7) . ?
N10 C42 1.374(6) . ?
N10 C40A 1.337(7) . ?
N10 C42A 1.388(7) . ?
C40 H9 0.9300 . ?
C41 H10 0.9300 . ?
C41 C42 1.340(8) . ?
C42 H11 0.9300 . ?
N11 N12 1.365(4) . ?
N13 N14 1.364(4) . ?
N15 N16 1.363(4) . ?
N17 N18 1.362(3) . ?
N19 N20 1.362(5) . ?
N21 N22 1.360(3) . ?
N23 N24 1.374(3) . ?
N25 N26 1.363(3) . ?
C40A H12 0.9300 . ?
C41A H13 0.9300 . ?
C41A C42A 1.338(8) . ?
C42A H14 0.9300 . ?
C50 H15 0.9600 . ?
C50 H16 0.9600 . ?
C50 H17 0.9600 . ?
C50 O3 1.439(11) . ?
O3 H18 0.8200 . ?
C49 H19 0.9600 . ?
C49 H20 0.9600 . ?
C49 H21 0.9600 . ?
C49 O2 1.403(9) . ?
O2 H22 0.8197 . ?
C49A H23 0.9600 . ?
C49A H24 0.9600 . ?
C49A H25 0.9600 . ?
C49A O2A 1.415(10) . ?
O2A H26 0.8200 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?

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
N12 B1 N13 112.4(3) . . ?
N12 B1 N15 109.6(3) . . ?
N12 B1 N17 112.7(3) . . ?
N15 B1 N13 108.3(3) . . ?
N15 B1 N17 107.1(3) . . ?
N17 B1 N13 106.5(3) . . ?
N20 B2 N21 111.3(3) . . ?
N20 B2 N23 114.2(3) . . ?
N20 B2 N25 108.7(3) . . ?
N21 B2 N23 107.3(2) . . ?
N21 B2 N25 107.9(3) . . ?
N23 B2 N25 107.2(2) . . ?
N1 C1 Fe1 178.0(5) . . ?
N2 C2 Fe1 174.6(3) . . ?
N3 C3 Fe1 175.5(3) . . ?
N4 C4 Fe2 175.7(3) . . ?
N5 C5 Fe2 178.7(3) . . ?
N6 C6 Fe2 177.9(3) . . ?
C8 C7 H 124.6 . . ?
N11 C7 H 124.6 . . ?
N11 C7 C8 110.9(4) . . ?
C7 C8 HA 127.1 . . ?
C9 C8 C7 105.7(4) . . ?
C9 C8 HA 127.1 . . ?
C8 C9 HB 125.2 . . ?
C8 C9 N12 109.5(4) . . ?
N12 C9 HB 125.2 . . ?
C11 C10 HC 125.5 . . ?
N13 C10 HC 125.5 . . ?
N13 C10 C11 109.0(3) . . ?
C10 C11 HD 127.3 . . ?
C10 C11 C12 105.3(3) . . ?
C12 C11 HD 127.3 . . ?
C11 C12 HE 124.9 . . ?
N14 C12 C11 110.2(3) . . ?
N14 C12 HE 124.9 . . ?
C14 C13 HF 125.6 . . ?
N15 C13 HF 125.6 . . ?
N15 C13 C14 108.8(3) . . ?
C13 C14 HG 127.2 . . ?
C13 C14 C15 105.7(3) . . ?
C15 C14 HG 127.2 . . ?
C14 C15 HH 125.2 . . ?
N16 C15 C14 109.6(4) . . ?
N16 C15 HH 125.2 . . ?
C17 C16 HI 125.6 . . ?
N17 C16 HI 125.6 . . ?
N17 C16 C17 108.8(3) . . ?
C16 C17 HJ 127.3 . . ?
C16 C17 C18 105.3(3) . . ?
C18 C17 HJ 127.3 . . ?
C17 C18 HK 125.1 . . ?
N18 C18 C17 109.8(3) . . ?
N18 C18 HK 125.1 . . ?
C20 C19 HL 125.7 . . ?
C20 C19 N20 108.5(4) . . ?
N20 C19 HL 125.7 . . ?
C19 C20 HM 127.6 . . ?
C19 C20 C21 104.8(4) . . ?
C21 C20 HM 127.6 . . ?
C20 C21 HN 124.0 . . ?
N19 C21 C20 112.1(4) . . ?
N19 C21 HN 124.0 . . ?
C23 C22 HO 125.8 . . ?
N21 C22 HO 125.8 . . ?
N21 C22 C23 108.3(3) . . ?
C22 C23 HP 127.2 . . ?
C22 C23 C24 105.6(3) . . ?
C24 C23 HP 127.2 . . ?
C23 C24 HQ 124.9 . . ?
N22 C24 C23 110.2(3) . . ?
N22 C24 HQ 124.9 . . ?
C26 C25 HR 125.9 . . ?
N23 C25 HR 125.9 . . ?
N23 C25 C26 108.2(3) . . ?
C25 C26 HS 127.5 . . ?
C25 C26 C27 105.0(3) . . ?
C27 C26 HS 127.5 . . ?
C26 C27 HT 124.4 . . ?
N24 C27 C26 111.3(3) . . ?
N24 C27 HT 124.4 . . ?
C29 C28 HU 126.0 . . ?
N25 C28 HU 126.0 . . ?
N25 C28 C29 108.0(3) . . ?
C28 C29 HV 127.3 . . ?
C28 C29 C30 105.4(3) . . ?
C30 C29 HV 127.3 . . ?
C29 C30 HW 124.8 . . ?
N26 C30 C29 110.3(3) . . ?
N26 C30 HW 124.8 . . ?
N7 C31 HX 124.6 . . ?
N7 C31 N9 110.9(3) . . ?
N9 C31 HX 124.6 . . ?
C33 C32 HY 125.3 . . ?
C33 C32 N7 109.3(3) . . ?
N7 C32 HY 125.3 . . ?
C32 C33 HZ 126.6 . . ?
C32 C33 N9 106.7(3) . . ?
N9 C33 HZ 126.6 . . ?
C35 C34 N9 119.5(3) . . ?
C39 C34 C35 120.6(3) . . ?
C39 C34 N9 119.9(3) . . ?
C34 C35 H1 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C36 C35 H1 120.1 . . ?
C35 C36 H2 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H2 120.1 . . ?
C36 C37 I1 118.9(3) . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 I1 120.6(3) . . ?
C37 C38 H3 120.1 . . ?
C37 C38 C39 119.8(4) . . ?
C39 C38 H3 120.1 . . ?
C34 C39 C38 119.6(4) . . ?
C34 C39 H4 120.2 . . ?
C38 C39 H4 120.2 . . ?
C44 C43 C48 120.0(3) . . ?
C44 C43 N10 119.7(3) . . ?
C48 C43 N10 120.3(3) . . ?
C43 C44 H5 119.9 . . ?
C43 C44 C45 120.3(4) . . ?
C45 C44 H5 119.9 . . ?
C44 C45 H6 120.3 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H6 120.3 . . ?
C45 C46 I2 120.1(3) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 I2 119.5(3) . . ?
C46 C47 H7 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H7 120.0 . . ?
C43 C48 C47 119.9(4) . . ?
C43 C48 H8 120.1 . . ?
C47 C48 H8 120.1 . . ?
N3 Co1 N3 180.0 2_666 . ?
N3 Co1 N7 91.70(11) . . ?
N3 Co1 N7 88.30(11) 2_666 . ?
N3 Co1 N7 91.70(11) 2_666 2_666 ?
N3 Co1 N7 88.30(11) . 2_666 ?
N5 Co1 N3 90.41(11) . 2_666 ?
N5 Co1 N3 89.59(11) . . ?
N5 Co1 N3 90.41(11) 2_666 . ?
N5 Co1 N3 89.59(11) 2_666 2_666 ?
N5 Co1 N5 180.00(12) 2_666 . ?
N5 Co1 N7 89.92(11) 2_666 . ?
N5 Co1 N7 89.92(11) . 2_666 ?
N5 Co1 N7 90.08(11) . . ?
N5 Co1 N7 90.08(11) 2_666 2_666 ?
N7 Co1 N7 180.0 2_666 . ?
N2 Co2 N2 180.0 2_566 . ?
N2 Co2 N8 90.49(11) 2_566 2_566 ?
N2 Co2 N8 90.49(11) . . ?
N2 Co2 N8 89.51(11) . 2_566 ?
N2 Co2 N8 89.51(11) 2_566 . ?
N6 Co2 N2 89.36(11) . . ?
N6 Co2 N2 89.36(11) 2_566 2_566 ?
N6 Co2 N2 90.64(11) . 2_566 ?
N6 Co2 N2 90.64(11) 2_566 . ?
N6 Co2 N6 180.0 2_566 . ?
N6 Co2 N8 90.13(11) 2_566 . ?
N6 Co2 N8 89.87(11) . . ?
N6 Co2 N8 89.87(11) 2_566 2_566 ?
N6 Co2 N8 90.13(11) . 2_566 ?
N8 Co2 N8 180.00(13) 2_566 . ?
C1 Fe1 N14 93.70(15) . . ?
C1 Fe1 N16 91.66(15) . . ?
C1 Fe1 N18 178.05(15) . . ?
C2 Fe1 C1 89.77(16) . . ?
C2 Fe1 N14 91.03(13) . . ?
C2 Fe1 N16 178.52(13) . . ?
C2 Fe1 N18 89.71(12) . . ?
C3 Fe1 C1 88.67(16) . . ?
C3 Fe1 C2 86.99(13) . . ?
C3 Fe1 N14 176.91(13) . . ?
C3 Fe1 N16 93.42(13) . . ?
C3 Fe1 N18 89.43(12) . . ?
N14 Fe1 N18 88.19(11) . . ?
N16 Fe1 N14 88.49(12) . . ?
N16 Fe1 N18 88.88(12) . . ?
C4 Fe2 N22 92.11(13) . . ?
C4 Fe2 N24 178.28(13) . . ?
C4 Fe2 N26 94.57(13) . . ?
C5 Fe2 C4 88.36(14) . . ?
C5 Fe2 C6 88.48(12) . . ?
C5 Fe2 N22 91.19(11) . . ?
C5 Fe2 N24 90.45(12) . . ?
C5 Fe2 N26 176.82(13) . . ?
C6 Fe2 C4 88.80(14) . . ?
C6 Fe2 N22 179.01(13) . . ?
C6 Fe2 N24 92.40(12) . . ?
C6 Fe2 N26 92.84(11) . . ?
N22 Fe2 N24 86.67(11) . . ?
N26 Fe2 N22 87.45(10) . . ?
N26 Fe2 N24 86.60(11) . . ?
C2 N2 Co2 175.1(3) . . ?
C3 N3 Co1 177.6(3) . . ?
C5 N5 Co1 171.6(3) . . ?
C6 N6 Co2 171.9(3) . . ?
C31 N7 C32 106.4(3) . . ?
C31 N7 Co1 126.7(2) . . ?
C32 N7 Co1 126.6(2) . . ?
C40 N8 Co2 125.7(3) . . ?
C40 N8 C41 105.6(5) . . ?
C41 N8 Co2 128.4(3) . . ?
C40A N8 Co2 126.1(3) . . ?
C40A N8 C41A 106.6(5) . . ?
C41A N8 Co2 126.6(4) . . ?
C40 N10 C43 125.6(4) . . ?
C40 N10 C42 107.1(5) . . ?
C42 N10 C43 126.8(4) . . ?
C40A N10 C43 126.2(4) . . ?
C40A N10 C42A 106.1(5) . . ?
C42A N10 C43 126.8(4) . . ?
N8 C40 N10 111.3(5) . . ?
N8 C40 H9 124.4 . . ?
N10 C40 H9 124.4 . . ?
N8 C41 H10 125.4 . . ?
C42 C41 N8 109.2(5) . . ?
C42 C41 H10 125.4 . . ?
N10 C42 H11 126.7 . . ?
C41 C42 N10 106.7(5) . . ?
C41 C42 H11 126.7 . . ?
C31 N9 C33 106.7(3) . . ?
C31 N9 C34 126.1(3) . . ?
C33 N9 C34 127.2(3) . . ?
C7 N11 N12 105.0(4) . . ?
C9 N12 B1 130.0(3) . . ?
C9 N12 N11 108.7(3) . . ?
N11 N12 B1 118.4(3) . . ?
C10 N13 B1 134.1(3) . . ?
C10 N13 N14 108.5(3) . . ?
N14 N13 B1 116.9(3) . . ?
C12 N14 Fe1 131.2(2) . . ?
C12 N14 N13 106.9(3) . . ?
N13 N14 Fe1 120.6(2) . . ?
C13 N15 B1 131.6(3) . . ?
C13 N15 N16 108.7(3) . . ?
N16 N15 B1 119.6(3) . . ?
C15 N16 Fe1 134.1(3) . . ?
C15 N16 N15 107.2(3) . . ?
N15 N16 Fe1 118.7(2) . . ?
C16 N17 B1 134.6(3) . . ?
C16 N17 N18 108.9(3) . . ?
N18 N17 B1 116.4(3) . . ?
C18 N18 Fe1 131.5(2) . . ?
C18 N18 N17 107.2(3) . . ?
N17 N18 Fe1 121.3(2) . . ?
C21 N19 N20 105.4(4) . . ?
C19 N20 B2 128.1(3) . . ?
N19 N20 B2 121.1(3) . . ?
N19 N20 C19 109.2(3) . . ?
C22 N21 B2 133.3(3) . . ?
C22 N21 N22 108.9(3) . . ?
N22 N21 B2 117.7(2) . . ?
C24 N22 Fe2 131.4(2) . . ?
C24 N22 N21 107.0(3) . . ?
N21 N22 Fe2 121.39(19) . . ?
C25 N23 B2 134.5(3) . . ?
C25 N23 N24 109.7(3) . . ?
N24 N23 B2 115.7(3) . . ?
C27 N24 Fe2 131.4(2) . . ?
C27 N24 N23 105.9(3) . . ?
N23 N24 Fe2 122.37(19) . . ?
C28 N25 B2 130.4(3) . . ?
C28 N25 N26 109.6(3) . . ?
N26 N25 B2 120.0(2) . . ?
C30 N26 Fe2 134.0(2) . . ?
C30 N26 N25 106.6(2) . . ?
N25 N26 Fe2 119.37(19) . . ?
N8 C40A N10 111.4(6) . . ?
N8 C40A H12 124.3 . . ?
N10 C40A H12 124.3 . . ?
N8 C41A H13 125.9 . . ?
C42A C41A N8 108.2(6) . . ?
C42A C41A H13 125.9 . . ?
N10 C42A H14 126.2 . . ?
C41A C42A N10 107.6(6) . . ?
C41A C42A H14 126.2 . . ?
H15 C50 H16 109.5 . . ?
H15 C50 H17 109.5 . . ?
H16 C50 H17 109.5 . . ?
O3 C50 H15 109.5 . . ?
O3 C50 H16 109.5 . . ?
O3 C50 H17 109.5 . . ?
C50 O3 H18 109.5 . . ?
H19 C49 H20 109.5 . . ?
H19 C49 H21 109.5 . . ?
H20 C49 H21 109.5 . . ?
O2 C49 H19 109.5 . . ?
O2 C49 H20 109.5 . . ?
O2 C49 H21 109.5 . . ?
C49 O2 H22 110.5 . . ?
H23 C49A H24 109.5 . . ?
H23 C49A H25 109.5 . . ?
H24 C49A H25 109.5 . . ?
O2A C49A H23 109.5 . . ?
O2A C49A H24 109.5 . . ?
O2A C49A H25 109.5 . . ?
C49A O2A H26 109.5 . . ?
H1A O1 H1B 104.5 . . ?

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
B1 N13 N14 C12 -174.0(3) . . . . ?
B1 N13 N14 Fe1 -5.2(4) . . . . ?
B1 N15 N16 C15 178.0(3) . . . . ?
B1 N15 N16 Fe1 0.2(4) . . . . ?
B1 N17 N18 C18 178.2(3) . . . . ?
B1 N17 N18 Fe1 -0.8(4) . . . . ?
B2 N21 N22 C24 177.0(3) . . . . ?
B2 N21 N22 Fe2 0.9(4) . . . . ?
B2 N23 N24 C27 -176.8(3) . . . . ?
B2 N23 N24 Fe2 -3.1(3) . . . . ?
B2 N25 N26 C30 -179.6(3) . . . . ?
B2 N25 N26 Fe2 -1.9(4) . . . . ?
C7 C8 C9 N12 -4.0(6) . . . . ?
C7 N11 N12 B1 -164.8(3) . . . . ?
C7 N11 N12 C9 -1.9(5) . . . . ?
C8 C7 N11 N12 -0.6(5) . . . . ?
C8 C9 N12 B1 164.1(4) . . . . ?
C8 C9 N12 N11 3.8(5) . . . . ?
C10 C11 C12 N14 0.1(5) . . . . ?
C10 N13 N14 C12 -0.9(4) . . . . ?
C10 N13 N14 Fe1 167.8(3) . . . . ?
C11 C10 N13 B1 172.3(4) . . . . ?
C11 C10 N13 N14 1.0(4) . . . . ?
C11 C12 N14 Fe1 -166.6(3) . . . . ?
C11 C12 N14 N13 0.5(4) . . . . ?
C13 C14 C15 N16 0.1(6) . . . . ?
C13 N15 N16 C15 0.0(4) . . . . ?
C13 N15 N16 Fe1 -177.8(3) . . . . ?
C14 C13 N15 B1 -177.6(4) . . . . ?
C14 C13 N15 N16 0.1(5) . . . . ?
C14 C15 N16 Fe1 177.2(3) . . . . ?
C14 C15 N16 N15 0.0(5) . . . . ?
C16 C17 C18 N18 -0.2(4) . . . . ?
C16 N17 N18 C18 0.1(4) . . . . ?
C16 N17 N18 Fe1 -178.9(2) . . . . ?
C17 C16 N17 B1 -177.9(3) . . . . ?
C17 C16 N17 N18 -0.3(4) . . . . ?
C17 C18 N18 Fe1 178.9(2) . . . . ?
C17 C18 N18 N17 0.0(4) . . . . ?
C19 C20 C21 N19 -1.4(6) . . . . ?
C20 C19 N20 B2 -167.2(4) . . . . ?
C20 C19 N20 N19 -1.9(5) . . . . ?
C20 C21 N19 N20 0.3(6) . . . . ?
C21 N19 N20 B2 167.5(4) . . . . ?
C21 N19 N20 C19 1.0(5) . . . . ?
C22 C23 C24 N22 -0.9(4) . . . . ?
C22 N21 N22 C24 0.7(4) . . . . ?
C22 N21 N22 Fe2 -175.4(2) . . . . ?
C23 C22 N21 B2 -176.8(3) . . . . ?
C23 C22 N21 N22 -1.2(4) . . . . ?
C23 C24 N22 Fe2 175.7(3) . . . . ?
C23 C24 N22 N21 0.1(4) . . . . ?
C25 C26 C27 N24 0.3(5) . . . . ?
C25 N23 N24 C27 -1.1(4) . . . . ?
C25 N23 N24 Fe2 172.7(2) . . . . ?
C26 C25 N23 B2 175.9(3) . . . . ?
C26 C25 N23 N24 1.3(4) . . . . ?
C26 C27 N24 Fe2 -172.5(3) . . . . ?
C26 C27 N24 N23 0.4(4) . . . . ?
C28 C29 C30 N26 0.7(4) . . . . ?
C28 N25 N26 C30 0.0(4) . . . . ?
C28 N25 N26 Fe2 177.6(2) . . . . ?
C29 C28 N25 B2 179.9(3) . . . . ?
C29 C28 N25 N26 0.4(4) . . . . ?
C29 C30 N26 Fe2 -177.6(3) . . . . ?
C29 C30 N26 N25 -0.4(4) . . . . ?
C32 C33 N9 C31 1.6(5) . . . . ?
C32 C33 N9 C34 179.5(4) . . . . ?
C33 C32 N7 C31 0.2(5) . . . . ?
C33 C32 N7 Co1 -173.5(3) . . . . ?
C34 C35 C36 C37 0.9(7) . . . . ?
C35 C34 C39 C38 -1.9(7) . . . . ?
C35 C34 N9 C31 -25.0(5) . . . . ?
C35 C34 N9 C33 157.5(4) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C35 C36 C37 I1 -179.2(3) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C37 C38 C39 C34 1.6(8) . . . . ?
C39 C34 C35 C36 0.6(6) . . . . ?
C39 C34 N9 C31 152.9(4) . . . . ?
C39 C34 N9 C33 -24.6(6) . . . . ?
C43 C44 C45 C46 -0.2(8) . . . . ?
C43 N10 C40 N8 176.6(6) . . . . ?
C43 N10 C42 C41 -175.9(6) . . . . ?
C43 N10 C40A N8 -173.0(6) . . . . ?
C43 N10 C42A C41A 171.8(6) . . . . ?
C44 C43 C48 C47 -0.9(7) . . . . ?
C44 C43 N10 C40 175.6(10) . . . . ?
C44 C43 N10 C42 -12.7(9) . . . . ?
C44 C43 N10 C40A -167.6(10) . . . . ?
C44 C43 N10 C42A 24.4(10) . . . . ?
C44 C45 C46 C47 -1.0(8) . . . . ?
C44 C45 C46 I2 179.5(4) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C46 C47 C48 C43 -0.2(7) . . . . ?
C48 C43 C44 C45 1.1(8) . . . . ?
C48 C43 N10 C40 -3.4(10) . . . . ?
C48 C43 N10 C42 168.3(8) . . . . ?
C48 C43 N10 C40A 13.4(11) . . . . ?
C48 C43 N10 C42A -154.6(9) . . . . ?
Co2 N8 C40 N10 -176.5(6) . . . . ?
Co2 N8 C41 C42 174.4(6) . . . . ?
Co2 N8 C40A N10 173.3(6) . . . . ?
Co2 N8 C41A C42A -172.0(6) . . . . ?
I1 C37 C38 C39 177.9(4) . . . . ?
I2 C46 C47 C48 -179.3(3) . . . . ?
N7 C31 N9 C33 -1.5(4) . . . . ?
N7 C31 N9 C34 -179.4(3) . . . . ?
N7 C32 C33 N9 -1.1(5) . . . . ?
N8 C41 C42 N10 1.3(10) . . . . ?
N8 C41A C42A N10 -0.2(11) . . . . ?
N10 C43 C44 C45 -177.9(5) . . . . ?
N10 C43 C48 C47 178.0(4) . . . . ?
C40 N8 C41 C42 0.8(11) . . . . ?
C40 N10 C42 C41 -2.9(11) . . . . ?
C41 N8 C40 N10 -2.7(13) . . . . ?
C42 N10 C40 N8 3.5(13) . . . . ?
N9 C31 N7 C32 0.8(4) . . . . ?
N9 C31 N7 Co1 174.5(2) . . . . ?
N9 C34 C35 C36 178.5(4) . . . . ?
N9 C34 C39 C38 -179.7(4) . . . . ?
N11 C7 C8 C9 2.8(6) . . . . ?
N12 B1 N13 C10 15.3(6) . . . . ?
N12 B1 N13 N14 -173.9(3) . . . . ?
N12 B1 N15 C13 -3.1(6) . . . . ?
N12 B1 N15 N16 179.4(3) . . . . ?
N12 B1 N17 C16 -4.7(5) . . . . ?
N12 B1 N17 N18 177.8(3) . . . . ?
N13 B1 N12 C9 36.6(5) . . . . ?
N13 B1 N12 N11 -164.6(3) . . . . ?
N13 B1 N15 C13 -126.1(4) . . . . ?
N13 B1 N15 N16 56.5(4) . . . . ?
N13 B1 N17 C16 119.0(4) . . . . ?
N13 B1 N17 N18 -58.5(3) . . . . ?
N13 C10 C11 C12 -0.6(5) . . . . ?
N15 B1 N12 C9 -83.9(5) . . . . ?
N15 B1 N12 N11 74.9(4) . . . . ?
N15 B1 N13 C10 136.5(4) . . . . ?
N15 B1 N13 N14 -52.7(4) . . . . ?
N15 B1 N17 C16 -125.3(4) . . . . ?
N15 B1 N17 N18 57.2(3) . . . . ?
N15 C13 C14 C15 -0.1(6) . . . . ?
N17 B1 N12 C9 157.0(4) . . . . ?
N17 B1 N12 N11 -44.3(4) . . . . ?
N17 B1 N13 C10 -108.6(4) . . . . ?
N17 B1 N13 N14 62.2(4) . . . . ?
N17 B1 N15 C13 119.5(4) . . . . ?
N17 B1 N15 N16 -58.0(4) . . . . ?
N17 C16 C17 C18 0.3(4) . . . . ?
N20 B2 N21 C22 -10.4(5) . . . . ?
N20 B2 N21 N22 174.4(3) . . . . ?
N20 B2 N23 C25 9.9(5) . . . . ?
N20 B2 N23 N24 -175.7(3) . . . . ?
N20 B2 N25 C28 4.3(5) . . . . ?
N20 B2 N25 N26 -176.2(3) . . . . ?
N20 C19 C20 C21 1.9(5) . . . . ?
N21 B2 N20 C19 -46.4(5) . . . . ?
N21 B2 N20 N19 149.9(3) . . . . ?
N21 B2 N23 C25 -114.0(4) . . . . ?
N21 B2 N23 N24 60.4(3) . . . . ?
N21 B2 N25 C28 125.1(3) . . . . ?
N21 B2 N25 N26 -55.4(3) . . . . ?
N21 C22 C23 C24 1.3(4) . . . . ?
N23 B2 N20 C19 -168.1(3) . . . . ?
N23 B2 N20 N19 28.2(5) . . . . ?
N23 B2 N21 C22 115.2(4) . . . . ?
N23 B2 N21 N22 -60.0(3) . . . . ?
N23 B2 N25 C28 -119.6(3) . . . . ?
N23 B2 N25 N26 59.9(4) . . . . ?
N23 C25 C26 C27 -1.0(5) . . . . ?
N25 B2 N20 C19 72.3(4) . . . . ?
N25 B2 N20 N19 -91.5(4) . . . . ?
N25 B2 N21 C22 -129.6(3) . . . . ?
N25 B2 N21 N22 55.2(3) . . . . ?
N25 B2 N23 C25 130.4(4) . . . . ?
N25 B2 N23 N24 -55.2(3) . . . . ?
N25 C28 C29 C30 -0.6(4) . . . . ?
C40A N8 C41A C42A -1.5(12) . . . . ?
C40A N10 C42A C41A 1.9(12) . . . . ?
C41A N8 C40A N10 2.8(14) . . . . ?
C42A N10 C40A N8 -2.9(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_60
_database_code_depnum_ccdc_archive 'CCDC 2368052'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H76 B4 Co2 Fe4 I4 N52, 4(C H4 O), H2 O'
_chemical_formula_sum            'C100 H94 B4 Co2 Fe4 I4 N52 O5'
_chemical_formula_weight         2996.37
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.3211(9)
_cell_length_b                   13.5740(15)
_cell_length_c                   17.7625(18)
_cell_angle_alpha                78.044(3)
_cell_angle_beta                 70.353(4)
_cell_angle_gamma                76.573(3)
_cell_volume                     2912.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      25.630
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0719 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17349
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.731
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      60(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'three-circle diffractometer'
_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                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6886
_reflns_number_total             9865
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         9865
_refine_ls_number_restraints     185
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.014
_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)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C50 = O2A-C50A
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim O2 \\sim C50A \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C31 \\sim N7 \\sim N9 \\sim C32 \\sim C33 \\sim C32A \\sim C33A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C4 \\sim N4 \\sim C4A \\sim N4A \\sim Fe2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C50A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Same fragment restrains
{Fe2, C4A, N4A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Fe2, C4, N4}
5. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(O2A)=Sof(H2A)=1-FVAR(2)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(O2)=Sof(H2)=FVAR(2)
 Sof(C4A)=Sof(N4A)=1-FVAR(3)
 Sof(C4)=Sof(N4)=FVAR(3)
 Fixed Sof: O3(0.5) H3A(0.5) H3B(0.5)
6.a Riding coordinates:
 O2(H2), O2A(H2A), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C32(H32), C33(H33),
 C32A(H32A), C33A(H33A)
6.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F)
6.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
B1 B 0.9571(8) 0.3748(8) 0.1513(6) 0.019(2) Uani 1 1 d . . . . .
B2 B 0.3778(7) 0.7050(7) 0.1380(5) 0.0147(19) Uani 1 1 d . . . . .
C1 C 0.8100(6) 0.6642(7) 0.2741(5) 0.0180(18) Uani 1 1 d . . . . .
C2 C 0.8978(6) 0.5218(6) 0.3679(5) 0.0175(18) Uani 1 1 d . . . . .
C3 C 0.7072(6) 0.5172(6) 0.3614(5) 0.0154(17) Uani 1 1 d . . . . .
C5 C 0.3600(6) 0.6267(7) 0.3986(5) 0.0180(18) Uani 1 1 d . . . . .
C6 C 0.1660(6) 0.6275(6) 0.3924(5) 0.0171(18) Uani 1 1 d . . . . .
C7 C 1.0156(7) 0.1950(7) 0.0152(5) 0.022(2) Uani 1 1 d . . . . .
H7 H 1.008178 0.133106 0.002302 0.027 Uiso 1 1 calc R U . . .
C8 C 1.0635(6) 0.2711(7) -0.0426(5) 0.022(2) Uani 1 1 d . . . . .
H8 H 1.094512 0.270882 -0.099152 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0554(6) 0.3466(7) 0.0015(5) 0.0189(19) Uani 1 1 d . . . . .
H9 H 1.078731 0.410498 -0.019591 0.023 Uiso 1 1 calc R U . . .
C10 C 1.1306(6) 0.4637(6) 0.1033(5) 0.0170(18) Uani 1 1 d . . . . .
H10 H 1.175596 0.426875 0.060375 0.020 Uiso 1 1 calc R U . . .
C11 C 1.1576(7) 0.5402(6) 0.1305(5) 0.0179(18) Uani 1 1 d . . . . .
H11 H 1.223922 0.565309 0.111135 0.021 Uiso 1 1 calc R U . . .
C12 C 1.0650(6) 0.5720(6) 0.1929(5) 0.0167(18) Uani 1 1 d . . . . .
H12 H 1.057825 0.624743 0.223061 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9620(6) 0.2108(6) 0.2626(5) 0.0188(18) Uani 1 1 d . . . . .
H13 H 1.000609 0.158439 0.230150 0.023 Uiso 1 1 calc R U . . .
C14 C 0.9235(7) 0.1971(7) 0.3470(5) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.929006 0.135430 0.383369 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8754(6) 0.2949(7) 0.3650(5) 0.0182(18) Uani 1 1 d . . . . .
H15 H 0.842271 0.311049 0.418380 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7934(6) 0.4364(6) 0.0919(5) 0.0165(18) Uani 1 1 d . . . . .
H16 H 0.817372 0.395612 0.049597 0.020 Uiso 1 1 calc R U . . .
C17 C 0.6967(7) 0.5057(6) 0.1118(5) 0.0194(19) Uani 1 1 d . . . . .
H17 H 0.641953 0.522045 0.085816 0.023 Uiso 1 1 calc R U . . .
C18 C 0.6969(6) 0.5458(7) 0.1769(5) 0.0189(19) Uani 1 1 d . . . . .
H18 H 0.640261 0.595071 0.203934 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4593(7) 0.7930(7) -0.0075(5) 0.0225(19) Uani 1 1 d . . . . .
H19 H 0.487337 0.845122 0.003197 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4542(6) 0.7827(7) -0.0811(5) 0.0196(19) Uani 1 1 d . . . . .
H20 H 0.476293 0.825750 -0.130930 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4094(6) 0.6949(7) -0.0665(5) 0.0203(19) Uani 1 1 d . . . . .
H21 H 0.398340 0.667386 -0.107454 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4180(6) 0.5028(6) 0.1538(5) 0.0177(18) Uani 1 1 d . . . . .
H22 H 0.449700 0.491747 0.099038 0.021 Uiso 1 1 calc R U . . .
C23 C 0.4038(6) 0.4268(6) 0.2196(5) 0.0198(19) Uani 1 1 d . . . . .
H23 H 0.422930 0.354957 0.219069 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3559(6) 0.4773(6) 0.2866(5) 0.0197(19) Uani 1 1 d . . . . .
H24 H 0.336279 0.445519 0.341129 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1876(7) 0.8047(7) 0.1231(5) 0.024(2) Uani 1 1 d . . . . .
H25 H 0.204105 0.812025 0.066071 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0886(7) 0.8377(7) 0.1759(6) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.024588 0.872361 0.162905 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1016(7) 0.8098(7) 0.2529(5) 0.026(2) Uani 1 1 d . . . . .
H27 H 0.046613 0.822296 0.302093 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5422(7) 0.7816(6) 0.1426(5) 0.0216(19) Uani 1 1 d . . . . .
H28 H 0.587407 0.781367 0.088352 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5680(7) 0.8084(6) 0.2035(5) 0.0205(19) Uani 1 1 d . . . . .
H29 H 0.631195 0.832851 0.199491 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4828(7) 0.7922(7) 0.2712(5) 0.0205(19) Uani 1 1 d . . . . .
H30 H 0.478305 0.802412 0.323618 0.025 Uiso 1 1 calc R U . . .
C31 C 0.5531(7) 0.3439(7) 0.3971(5) 0.0239(18) Uani 1 1 d . U . . .
H31 H 0.609941 0.376513 0.360026 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5887(6) 0.1976(7) 0.3231(5) 0.0201(19) Uani 1 1 d . . . . .
C35 C 0.6817(7) 0.2260(7) 0.2672(6) 0.029(2) Uani 1 1 d . . . . .
H35 H 0.706673 0.283925 0.271766 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7389(7) 0.1691(7) 0.2039(5) 0.025(2) Uani 1 1 d . . . . .
H36 H 0.801840 0.189112 0.164141 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7026(6) 0.0829(7) 0.1998(5) 0.0202(19) Uani 1 1 d . . . . .
C38 C 0.6085(7) 0.0547(7) 0.2565(5) 0.030(2) Uani 1 1 d . . . . .
H38 H 0.583790 -0.003868 0.252870 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5510(7) 0.1129(7) 0.3184(5) 0.029(2) Uani 1 1 d . . . . .
H39 H 0.486509 0.094734 0.357078 0.034 Uiso 1 1 calc R U . . .
C40 C 0.8891(6) 0.6474(6) 0.6136(5) 0.0171(18) Uani 1 1 d . . . . .
H40 H 0.913914 0.604233 0.655564 0.021 Uiso 1 1 calc R U . . .
C41 C 0.8622(9) 0.7051(7) 0.4986(6) 0.037(3) Uani 1 1 d . . . . .
H41 H 0.864588 0.711180 0.443764 0.045 Uiso 1 1 calc R U . . .
C42 C 0.8112(10) 0.7773(8) 0.5488(7) 0.052(3) Uani 1 1 d . . . . .
H42 H 0.769854 0.841964 0.535960 0.063 Uiso 1 1 calc R U . . .
C43 C 0.7950(7) 0.7917(7) 0.6902(5) 0.0204(19) Uani 1 1 d . . . . .
C44 C 0.7820(8) 0.8969(7) 0.6813(6) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.794079 0.936240 0.629190 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7504(8) 0.9447(7) 0.7507(5) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.740240 1.017109 0.745711 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7344(7) 0.8876(7) 0.8253(5) 0.025(2) Uani 1 1 d . . . . .
C47 C 0.7451(6) 0.7820(7) 0.8342(5) 0.0201(19) Uani 1 1 d . . . . .
H47 H 0.731208 0.743014 0.886509 0.024 Uiso 1 1 calc R U . . .
C48 C 0.7765(6) 0.7334(7) 0.7657(5) 0.0204(19) Uani 1 1 d . . . . .
H48 H 0.785059 0.661120 0.770889 0.025 Uiso 1 1 calc R U . . .
Co1 Co 0.500000 0.500000 0.500000 0.0146(3) Uani 1 2 d S . P B .
Co2 Co 1.000000 0.500000 0.500000 0.0144(3) Uani 1 2 d S . P . .
Fe1 Fe 0.84271(9) 0.51817(9) 0.28496(7) 0.0146(3) Uani 1 1 d . . . . .
Fe2 Fe 0.28214(9) 0.69604(9) 0.32368(7) 0.0179(3) Uani 1 1 d D U . . .
C4 C 0.241(3) 0.8031(18) 0.3905(16) 0.021(4) Uani 0.47(4) 1 d D U P A 1
N4 N 0.218(3) 0.8688(13) 0.4283(11) 0.031(5) Uani 0.47(4) 1 d D U P A 1
I1 I 0.78708(4) -0.00243(4) 0.10575(3) 0.02368(17) Uani 1 1 d . . . . .
I2 I 0.69423(5) 0.95717(5) 0.92872(3) 0.02718(18) Uani 1 1 d . . . . .
N1 N 0.7905(6) 0.7508(6) 0.2741(5) 0.0279(18) Uani 1 1 d . . . . .
N2 N 0.9329(5) 0.5218(5) 0.4196(4) 0.0165(15) Uani 1 1 d . . . . .
N3 N 0.6249(5) 0.5161(5) 0.4112(4) 0.0174(15) Uani 1 1 d . . . . .
N5 N 0.4116(6) 0.5820(5) 0.4382(4) 0.0185(15) Uani 1 1 d . . . . .
N6 N 0.1029(5) 0.5798(5) 0.4322(4) 0.0183(15) Uani 1 1 d . . . . .
N7 N 0.4884(5) 0.3792(6) 0.4631(4) 0.0227(15) Uani 1 1 d . U . . .
N8 N 0.9091(5) 0.6225(5) 0.5414(4) 0.0188(15) Uani 1 1 d . . . . .
N9 N 0.5313(6) 0.2578(6) 0.3873(5) 0.0261(16) Uani 1 1 d . U . . .
N10 N 0.8306(6) 0.7395(6) 0.6204(4) 0.0277(18) Uani 1 1 d . . . . .
N11 N 0.9819(6) 0.2175(6) 0.0894(4) 0.0262(18) Uani 1 1 d . . . . .
N12 N 1.0070(5) 0.3126(5) 0.0820(4) 0.0143(14) Uani 1 1 d . . . . .
N13 N 1.0286(5) 0.4512(5) 0.1489(4) 0.0148(15) Uani 1 1 d . . . . .
N14 N 0.9892(5) 0.5180(5) 0.2038(4) 0.0142(14) Uani 1 1 d . . . . .
N15 N 0.9352(5) 0.3100(5) 0.2352(4) 0.0167(15) Uani 1 1 d . . . . .
N16 N 0.8808(5) 0.3640(5) 0.2988(4) 0.0179(15) Uani 1 1 d . . . . .
N17 N 0.8462(5) 0.4378(5) 0.1437(4) 0.0146(15) Uani 1 1 d . . . . .
N18 N 0.7871(5) 0.5060(5) 0.1968(4) 0.0155(15) Uani 1 1 d . . . . .
N19 N 0.3840(5) 0.6544(5) 0.0096(4) 0.0201(16) Uani 1 1 d . . . . .
N20 N 0.4171(5) 0.7157(5) 0.0478(4) 0.0185(15) Uani 1 1 d . . . . .
N21 N 0.3804(5) 0.5942(5) 0.1791(4) 0.0197(16) Uani 1 1 d . . . . .
N22 N 0.3415(5) 0.5787(5) 0.2618(4) 0.0128(14) Uani 1 1 d . . . . .
N23 N 0.2586(5) 0.7596(5) 0.1659(4) 0.0179(15) Uani 1 1 d . . . . .
N24 N 0.2044(5) 0.7623(5) 0.2463(4) 0.0183(15) Uani 1 1 d . . . . .
N25 N 0.4427(5) 0.7554(5) 0.1718(4) 0.0179(15) Uani 1 1 d . . . . .
N26 N 0.4068(6) 0.7601(5) 0.2537(4) 0.0199(16) Uani 1 1 d . . . . .
C32 C 0.4428(13) 0.2952(13) 0.5151(10) 0.025(3) Uani 0.550(13) 1 d . U P B 1
H32 H 0.402289 0.293332 0.570661 0.030 Uiso 0.550(13) 1 calc R U P B 1
C33 C 0.4686(13) 0.2168(13) 0.4693(10) 0.027(3) Uani 0.550(13) 1 d . U P B 1
H33 H 0.450005 0.150594 0.486842 0.033 Uiso 0.550(13) 1 calc R U P B 1
C4A C 0.210(2) 0.8066(15) 0.3863(14) 0.021(4) Uani 0.53(4) 1 d D U P A 2
N4A N 0.164(3) 0.8700(12) 0.4255(10) 0.036(6) Uani 0.53(4) 1 d D U P A 2
C32A C 0.4017(16) 0.3342(16) 0.4785(13) 0.027(3) Uani 0.450(13) 1 d . U P B 2
H32A H 0.333984 0.350943 0.517981 0.033 Uiso 0.450(13) 1 calc R U P B 2
C33A C 0.4244(16) 0.2637(15) 0.4310(12) 0.024(3) Uani 0.450(13) 1 d . U P B 2
H33A H 0.375646 0.224595 0.427933 0.028 Uiso 0.450(13) 1 calc R U P B 2
C49 C 0.8337(8) 0.9521(9) 0.3431(7) 0.043(3) Uani 1 1 d . . . . .
H49A H 0.856903 0.954767 0.284273 0.065 Uiso 1 1 calc R U . . .
H49B H 0.894692 0.918932 0.363722 0.065 Uiso 1 1 calc R U . . .
H49C H 0.808558 1.021817 0.356860 0.065 Uiso 1 1 calc R U . . .
O1 O 0.7478(7) 0.8954(6) 0.3785(5) 0.050(2) Uani 1 1 d . . . . .
H1 H 0.744413 0.862872 0.344208 0.075 Uiso 1 1 calc R U . . .
C50 C 0.652(3) 1.0690(19) 0.5087(19) 0.119(7) Uani 0.66(2) 1 d D U P C 1
H50A H 0.698286 1.091629 0.454941 0.178 Uiso 0.66(2) 1 calc R U P C 1
H50B H 0.689580 1.062286 0.548676 0.178 Uiso 0.66(2) 1 calc R U P C 1
H50C H 0.584790 1.119460 0.522130 0.178 Uiso 0.66(2) 1 calc R U P C 1
O2 O 0.626(2) 0.9734(17) 0.5093(16) 0.117(7) Uani 0.66(2) 1 d D U P C 1
H2 H 0.662444 0.952407 0.465048 0.176 Uiso 0.66(2) 1 d R U P C 1
C50A C 0.609(5) 1.029(4) 0.598(3) 0.116(9) Uani 0.34(2) 1 d D U P C 2
H50D H 0.669834 1.021376 0.619146 0.174 Uiso 0.34(2) 1 calc R U P C 2
H50E H 0.558100 0.984687 0.633806 0.174 Uiso 0.34(2) 1 calc R U P C 2
H50F H 0.571765 1.100181 0.595503 0.174 Uiso 0.34(2) 1 calc R U P C 2
O2A O 0.648(4) 1.000(4) 0.519(3) 0.098(8) Uani 0.34(2) 1 d D U P C 2
H2A H 0.704097 0.963605 0.493173 0.148 Uiso 0.34(2) 1 d R U P C 2
O3 O 0.043(2) 1.032(2) 0.5188(16) 0.124(9) Uani 0.5 1 d . . P D -1
H3A H 0.072997 0.994340 0.480239 0.186 Uiso 0.5 1 d R U P D -1
H3B H -0.017763 1.064390 0.510159 0.186 Uiso 0.5 1 d R U P D -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
B1 N12 1.514(11) . ?
B1 N13 1.549(11) . ?
B1 N15 1.536(12) . ?
B1 N17 1.559(11) . ?
B2 N20 1.495(11) . ?
B2 N21 1.528(11) . ?
B2 N23 1.548(10) . ?
B2 N25 1.539(11) . ?
C1 Fe1 1.912(9) . ?
C1 N1 1.143(11) . ?
C2 Fe1 1.866(9) . ?
C2 N2 1.162(10) . ?
C3 Fe1 1.860(8) . ?
C3 N3 1.155(10) . ?
C5 Fe2 1.921(9) . ?
C5 N5 1.136(10) . ?
C6 Fe2 1.917(9) . ?
C6 N6 1.136(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(12) . ?
C7 N11 1.317(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(11) . ?
C9 H9 0.9500 . ?
C9 N12 1.386(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(11) . ?
C10 N13 1.357(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(11) . ?
C12 H12 0.9500 . ?
C12 N14 1.322(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(12) . ?
C13 N15 1.343(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(12) . ?
C15 H15 0.9500 . ?
C15 N16 1.335(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(11) . ?
C16 N17 1.338(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(11) . ?
C18 H18 0.9500 . ?
C18 N18 1.329(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(12) . ?
C19 N20 1.363(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(12) . ?
C21 H21 0.9500 . ?
C21 N19 1.308(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(12) . ?
C22 N21 1.336(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(11) . ?
C24 H24 0.9500 . ?
C24 N22 1.344(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(12) . ?
C25 N23 1.367(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(13) . ?
C27 H27 0.9500 . ?
C27 N24 1.348(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(12) . ?
C28 N25 1.354(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(11) . ?
C30 H30 0.9500 . ?
C30 N26 1.337(10) . ?
C31 H31 0.9500 . ?
C31 N7 1.307(10) . ?
C31 N9 1.325(11) . ?
C34 C35 1.380(11) . ?
C34 C39 1.384(12) . ?
C34 N9 1.436(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(12) . ?
C37 C38 1.395(12) . ?
C37 I1 2.080(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 N8 1.319(10) . ?
C40 N10 1.316(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(13) . ?
C41 N8 1.367(11) . ?
C42 H42 0.9500 . ?
C42 N10 1.354(12) . ?
C43 C44 1.379(12) . ?
C43 C48 1.383(12) . ?
C43 N10 1.442(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.365(13) . ?
C46 C47 1.388(12) . ?
C46 I2 2.091(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(11) . ?
C48 H48 0.9500 . ?
Co1 N3 1.888(7) . ?
Co1 N3 1.888(7) 2_666 ?
Co1 N5 1.893(7) . ?
Co1 N5 1.893(7) 2_666 ?
Co1 N7 1.942(7) . ?
Co1 N7 1.942(7) 2_666 ?
Co2 N2 1.868(7) . ?
Co2 N2 1.868(7) 2_766 ?
Co2 N6 1.882(7) 1_655 ?
Co2 N6 1.882(7) 2_666 ?
Co2 N8 1.935(7) 2_766 ?
Co2 N8 1.935(7) . ?
Fe1 N14 1.999(6) . ?
Fe1 N16 2.018(7) . ?
Fe1 N18 1.993(6) . ?
Fe2 C4 1.931(12) . ?
Fe2 N22 1.982(6) . ?
Fe2 N24 1.945(7) . ?
Fe2 N26 1.973(7) . ?
Fe2 C4A 1.928(12) . ?
C4 N4 1.150(15) . ?
N7 C32 1.426(19) . ?
N7 C32A 1.35(2) . ?
N9 C33 1.481(18) . ?
N9 C33A 1.37(2) . ?
N11 N12 1.376(9) . ?
N13 N14 1.360(8) . ?
N15 N16 1.374(9) . ?
N17 N18 1.374(9) . ?
N19 N20 1.397(9) . ?
N21 N22 1.371(9) . ?
N23 N24 1.370(9) . ?
N25 N26 1.380(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.38(2) . ?
C33 H33 0.9500 . ?
C4A N4A 1.147(15) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.32(3) . ?
C33A H33A 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 O1 1.422(12) . ?
O1 H1 0.8400 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 O2 1.413(10) . ?
O2 H2 0.8400 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C50A O2A 1.424(10) . ?
O2A H2A 0.8401 . ?
O3 H3A 0.8693 . ?
O3 H3B 0.8696 . ?

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
N12 B1 N13 112.0(7) . . ?
N12 B1 N15 114.0(7) . . ?
N12 B1 N17 108.0(7) . . ?
N13 B1 N17 107.8(7) . . ?
N15 B1 N13 107.3(7) . . ?
N15 B1 N17 107.5(7) . . ?
N20 B2 N21 113.8(7) . . ?
N20 B2 N23 109.5(7) . . ?
N20 B2 N25 112.1(7) . . ?
N21 B2 N23 106.5(6) . . ?
N21 B2 N25 107.8(6) . . ?
N25 B2 N23 106.7(6) . . ?
N1 C1 Fe1 174.3(7) . . ?
N2 C2 Fe1 178.5(7) . . ?
N3 C3 Fe1 177.4(7) . . ?
N5 C5 Fe2 174.8(7) . . ?
N6 C6 Fe2 174.5(7) . . ?
C8 C7 H7 123.3 . . ?
N11 C7 H7 123.3 . . ?
N11 C7 C8 113.4(8) . . ?
C7 C8 H8 128.0 . . ?
C9 C8 C7 104.0(8) . . ?
C9 C8 H8 128.0 . . ?
C8 C9 H9 126.1 . . ?
C8 C9 N12 107.8(8) . . ?
N12 C9 H9 126.1 . . ?
C11 C10 H10 126.1 . . ?
N13 C10 H10 126.1 . . ?
N13 C10 C11 107.9(7) . . ?
C10 C11 H11 127.7 . . ?
C10 C11 C12 104.6(7) . . ?
C12 C11 H11 127.7 . . ?
C11 C12 H12 124.8 . . ?
N14 C12 C11 110.4(7) . . ?
N14 C12 H12 124.8 . . ?
C14 C13 H13 125.7 . . ?
N15 C13 H13 125.7 . . ?
N15 C13 C14 108.7(7) . . ?
C13 C14 H14 128.3 . . ?
C15 C14 C13 103.5(8) . . ?
C15 C14 H14 128.3 . . ?
C14 C15 H15 123.8 . . ?
N16 C15 C14 112.5(8) . . ?
N16 C15 H15 123.8 . . ?
C17 C16 H16 126.4 . . ?
N17 C16 H16 126.4 . . ?
N17 C16 C17 107.1(7) . . ?
C16 C17 H17 127.2 . . ?
C18 C17 C16 105.7(7) . . ?
C18 C17 H17 127.2 . . ?
C17 C18 H18 124.6 . . ?
N18 C18 C17 110.7(7) . . ?
N18 C18 H18 124.6 . . ?
C20 C19 H19 125.9 . . ?
N20 C19 H19 125.9 . . ?
N20 C19 C20 108.2(8) . . ?
C19 C20 H20 127.7 . . ?
C19 C20 C21 104.5(8) . . ?
C21 C20 H20 127.7 . . ?
C20 C21 H21 123.5 . . ?
N19 C21 C20 113.1(7) . . ?
N19 C21 H21 123.5 . . ?
C23 C22 H22 125.3 . . ?
N21 C22 H22 125.3 . . ?
N21 C22 C23 109.5(7) . . ?
C22 C23 H23 127.2 . . ?
C22 C23 C24 105.5(7) . . ?
C24 C23 H23 127.2 . . ?
C23 C24 H24 125.5 . . ?
N22 C24 C23 108.9(8) . . ?
N22 C24 H24 125.5 . . ?
C26 C25 H25 125.6 . . ?
N23 C25 H25 125.6 . . ?
N23 C25 C26 108.9(8) . . ?
C25 C26 H26 127.2 . . ?
C25 C26 C27 105.7(8) . . ?
C27 C26 H26 127.2 . . ?
C26 C27 H27 125.3 . . ?
N24 C27 C26 109.4(8) . . ?
N24 C27 H27 125.3 . . ?
C29 C28 H28 125.1 . . ?
N25 C28 H28 125.1 . . ?
N25 C28 C29 109.7(8) . . ?
C28 C29 H29 127.6 . . ?
C30 C29 C28 104.9(8) . . ?
C30 C29 H29 127.6 . . ?
C29 C30 H30 124.5 . . ?
N26 C30 C29 111.0(8) . . ?
N26 C30 H30 124.5 . . ?
N7 C31 H31 123.5 . . ?
N7 C31 N9 113.1(8) . . ?
N9 C31 H31 123.5 . . ?
C35 C34 C39 121.4(8) . . ?
C35 C34 N9 118.5(7) . . ?
C39 C34 N9 120.2(7) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(8) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.1(8) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.8(8) . . ?
C36 C37 I1 119.5(6) . . ?
C38 C37 I1 119.7(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 119.3(8) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
N8 C40 H40 124.2 . . ?
N10 C40 H40 124.2 . . ?
N10 C40 N8 111.6(7) . . ?
C42 C41 H41 126.2 . . ?
C42 C41 N8 107.6(8) . . ?
N8 C41 H41 126.2 . . ?
C41 C42 H42 126.4 . . ?
N10 C42 C41 107.2(9) . . ?
N10 C42 H42 126.4 . . ?
C44 C43 C48 121.3(8) . . ?
C44 C43 N10 120.5(8) . . ?
C48 C43 N10 118.2(8) . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(9) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(9) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 120.8(8) . . ?
C45 C46 I2 120.7(7) . . ?
C47 C46 I2 118.5(7) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(8) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 119.3(8) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N3 Co1 N3 180.0 . 2_666 ?
N3 Co1 N5 90.3(3) 2_666 2_666 ?
N3 Co1 N5 90.3(3) . . ?
N3 Co1 N5 89.7(3) 2_666 . ?
N3 Co1 N5 89.7(3) . 2_666 ?
N3 Co1 N7 90.0(3) . . ?
N3 Co1 N7 90.0(3) . 2_666 ?
N3 Co1 N7 90.0(3) 2_666 2_666 ?
N3 Co1 N7 90.0(3) 2_666 . ?
N5 Co1 N5 180.0 2_666 . ?
N5 Co1 N7 89.7(3) 2_666 2_666 ?
N5 Co1 N7 90.3(3) 2_666 . ?
N5 Co1 N7 89.7(3) . . ?
N5 Co1 N7 90.3(3) . 2_666 ?
N7 Co1 N7 180.0(4) . 2_666 ?
N2 Co2 N2 180.0 . 2_766 ?
N2 Co2 N6 90.1(3) . 1_655 ?
N2 Co2 N6 90.1(3) 2_766 2_666 ?
N2 Co2 N6 89.9(3) 2_766 1_655 ?
N2 Co2 N6 89.9(3) . 2_666 ?
N2 Co2 N8 89.9(3) . . ?
N2 Co2 N8 90.1(3) 2_766 . ?
N2 Co2 N8 90.1(3) . 2_766 ?
N2 Co2 N8 89.9(3) 2_766 2_766 ?
N6 Co2 N6 180.0(4) 2_666 1_655 ?
N6 Co2 N8 89.1(3) 1_655 . ?
N6 Co2 N8 89.1(3) 2_666 2_766 ?
N6 Co2 N8 90.9(3) 1_655 2_766 ?
N6 Co2 N8 90.9(3) 2_666 . ?
N8 Co2 N8 180.0 . 2_766 ?
C1 Fe1 N14 92.8(3) . . ?
C1 Fe1 N16 177.9(3) . . ?
C1 Fe1 N18 95.8(3) . . ?
C2 Fe1 C1 87.3(3) . . ?
C2 Fe1 N14 91.1(3) . . ?
C2 Fe1 N16 90.6(3) . . ?
C2 Fe1 N18 176.8(3) . . ?
C3 Fe1 C1 87.7(3) . . ?
C3 Fe1 C2 88.3(3) . . ?
C3 Fe1 N14 179.3(3) . . ?
C3 Fe1 N16 92.8(3) . . ?
C3 Fe1 N18 92.3(3) . . ?
N14 Fe1 N16 86.7(3) . . ?
N18 Fe1 N14 88.3(3) . . ?
N18 Fe1 N16 86.2(3) . . ?
C5 Fe2 C4 82.9(10) . . ?
C5 Fe2 N22 89.3(3) . . ?
C5 Fe2 N24 178.2(3) . . ?
C5 Fe2 N26 91.7(3) . . ?
C5 Fe2 C4A 93.1(9) . . ?
C6 Fe2 C5 86.1(3) . . ?
C6 Fe2 C4 92.6(10) . . ?
C6 Fe2 N22 89.7(3) . . ?
C6 Fe2 N24 93.5(3) . . ?
C6 Fe2 N26 177.1(3) . . ?
C6 Fe2 C4A 85.2(9) . . ?
C4 Fe2 N22 171.7(10) . . ?
C4 Fe2 N24 98.9(10) . . ?
C4 Fe2 N26 89.0(10) . . ?
N24 Fe2 N22 88.9(3) . . ?
N24 Fe2 N26 88.6(3) . . ?
N26 Fe2 N22 88.4(3) . . ?
C4A Fe2 N22 174.2(9) . . ?
C4A Fe2 N24 88.6(9) . . ?
C4A Fe2 N26 96.8(9) . . ?
N4 C4 Fe2 178(3) . . ?
C2 N2 Co2 170.7(7) . . ?
C3 N3 Co1 172.5(7) . . ?
C5 N5 Co1 176.0(7) . . ?
C6 N6 Co2 178.6(7) . 1_455 ?
C31 N7 Co1 124.7(6) . . ?
C31 N7 C32 106.4(9) . . ?
C31 N7 C32A 101.8(10) . . ?
C32 N7 Co1 124.3(8) . . ?
C32A N7 Co1 130.1(9) . . ?
C40 N8 C41 106.3(7) . . ?
C40 N8 Co2 127.0(6) . . ?
C41 N8 Co2 126.4(6) . . ?
C31 N9 C34 127.2(7) . . ?
C31 N9 C33 104.0(9) . . ?
C31 N9 C33A 102.2(10) . . ?
C34 N9 C33 124.6(9) . . ?
C33A N9 C34 126.2(10) . . ?
C40 N10 C42 107.3(7) . . ?
C40 N10 C43 126.7(7) . . ?
C42 N10 C43 126.1(8) . . ?
C7 N11 N12 105.1(7) . . ?
C9 N12 B1 128.0(7) . . ?
N11 N12 B1 120.2(7) . . ?
N11 N12 C9 109.7(6) . . ?
C10 N13 B1 132.4(7) . . ?
C10 N13 N14 109.4(6) . . ?
N14 N13 B1 118.2(6) . . ?
C12 N14 Fe1 131.3(5) . . ?
C12 N14 N13 107.7(6) . . ?
N13 N14 Fe1 120.9(5) . . ?
C13 N15 B1 134.8(7) . . ?
C13 N15 N16 110.0(6) . . ?
N16 N15 B1 115.1(7) . . ?
C15 N16 Fe1 131.3(6) . . ?
C15 N16 N15 105.3(7) . . ?
N15 N16 Fe1 122.8(5) . . ?
C16 N17 B1 129.9(7) . . ?
C16 N17 N18 110.4(6) . . ?
N18 N17 B1 119.7(6) . . ?
C18 N18 Fe1 134.7(5) . . ?
C18 N18 N17 106.1(6) . . ?
N17 N18 Fe1 119.0(5) . . ?
C21 N19 N20 104.8(7) . . ?
C19 N20 B2 130.1(7) . . ?
C19 N20 N19 109.3(7) . . ?
N19 N20 B2 118.4(6) . . ?
C22 N21 B2 134.8(7) . . ?
C22 N21 N22 108.0(7) . . ?
N22 N21 B2 117.1(6) . . ?
C24 N22 Fe2 131.1(6) . . ?
C24 N22 N21 108.1(6) . . ?
N21 N22 Fe2 120.8(5) . . ?
C25 N23 B2 130.8(7) . . ?
C25 N23 N24 108.2(6) . . ?
N24 N23 B2 120.8(6) . . ?
C27 N24 Fe2 134.2(6) . . ?
C27 N24 N23 107.8(7) . . ?
N23 N24 Fe2 117.9(5) . . ?
C28 N25 B2 134.0(7) . . ?
C28 N25 N26 107.2(6) . . ?
N26 N25 B2 117.5(6) . . ?
C30 N26 Fe2 131.3(6) . . ?
C30 N26 N25 107.1(6) . . ?
N25 N26 Fe2 120.0(5) . . ?
N7 C32 H32 126.5 . . ?
C33 C32 N7 106.9(13) . . ?
C33 C32 H32 126.5 . . ?
N9 C33 H33 127.2 . . ?
C32 C33 N9 105.6(13) . . ?
C32 C33 H33 127.2 . . ?
N4A C4A Fe2 177(2) . . ?
N7 C32A H32A 124.7 . . ?
C33A C32A N7 110.5(16) . . ?
C33A C32A H32A 124.7 . . ?
N9 C33A H33A 126.6 . . ?
C32A C33A N9 106.9(16) . . ?
C32A C33A H33A 126.6 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
C49 O1 H1 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C50 H50A 109.5 . . ?
O2 C50 H50B 109.5 . . ?
O2 C50 H50C 109.5 . . ?
C50 O2 H2 108.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O2A C50A H50D 109.5 . . ?
O2A C50A H50E 109.5 . . ?
O2A C50A H50F 109.5 . . ?
C50A O2A H2A 135.4 . . ?
H3A O3 H3B 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 N13 N14 C12 177.3(7) . . . . ?
B1 N13 N14 Fe1 -0.3(9) . . . . ?
B1 N15 N16 C15 -176.9(6) . . . . ?
B1 N15 N16 Fe1 -4.9(8) . . . . ?
B1 N17 N18 C18 -178.6(7) . . . . ?
B1 N17 N18 Fe1 -2.3(9) . . . . ?
B2 N21 N22 C24 -176.8(6) . . . . ?
B2 N21 N22 Fe2 1.3(8) . . . . ?
B2 N23 N24 C27 -176.9(7) . . . . ?
B2 N23 N24 Fe2 0.3(9) . . . . ?
B2 N25 N26 C30 171.0(7) . . . . ?
B2 N25 N26 Fe2 3.7(9) . . . . ?
C7 C8 C9 N12 1.6(9) . . . . ?
C7 N11 N12 B1 165.3(7) . . . . ?
C7 N11 N12 C9 0.7(9) . . . . ?
C8 C7 N11 N12 0.4(10) . . . . ?
C8 C9 N12 B1 -164.6(7) . . . . ?
C8 C9 N12 N11 -1.5(8) . . . . ?
C10 C11 C12 N14 1.2(9) . . . . ?
C10 N13 N14 C12 0.1(8) . . . . ?
C10 N13 N14 Fe1 -177.5(5) . . . . ?
C11 C10 N13 B1 -176.0(8) . . . . ?
C11 C10 N13 N14 0.7(9) . . . . ?
C11 C12 N14 Fe1 176.4(6) . . . . ?
C11 C12 N14 N13 -0.8(9) . . . . ?
C13 C14 C15 N16 1.0(9) . . . . ?
C13 N15 N16 C15 0.0(8) . . . . ?
C13 N15 N16 Fe1 172.0(5) . . . . ?
C14 C13 N15 B1 176.7(8) . . . . ?
C14 C13 N15 N16 0.7(9) . . . . ?
C14 C15 N16 Fe1 -171.7(6) . . . . ?
C14 C15 N16 N15 -0.6(9) . . . . ?
C16 C17 C18 N18 0.6(10) . . . . ?
C16 N17 N18 C18 0.4(9) . . . . ?
C16 N17 N18 Fe1 176.6(5) . . . . ?
C17 C16 N17 B1 178.8(8) . . . . ?
C17 C16 N17 N18 0.0(9) . . . . ?
C17 C18 N18 Fe1 -175.9(6) . . . . ?
C17 C18 N18 N17 -0.6(9) . . . . ?
C19 C20 C21 N19 2.2(10) . . . . ?
C20 C19 N20 B2 -162.8(8) . . . . ?
C20 C19 N20 N19 -0.1(9) . . . . ?
C20 C21 N19 N20 -2.2(9) . . . . ?
C21 N19 N20 B2 166.4(7) . . . . ?
C21 N19 N20 C19 1.4(8) . . . . ?
C22 C23 C24 N22 0.4(8) . . . . ?
C22 N21 N22 C24 0.0(8) . . . . ?
C22 N21 N22 Fe2 178.1(5) . . . . ?
C23 C22 N21 B2 176.2(8) . . . . ?
C23 C22 N21 N22 0.2(8) . . . . ?
C23 C24 N22 Fe2 -178.1(5) . . . . ?
C23 C24 N22 N21 -0.3(8) . . . . ?
C25 C26 C27 N24 0.2(11) . . . . ?
C25 N23 N24 C27 -0.9(9) . . . . ?
C25 N23 N24 Fe2 176.4(5) . . . . ?
C26 C25 N23 B2 176.6(8) . . . . ?
C26 C25 N23 N24 1.0(10) . . . . ?
C26 C27 N24 Fe2 -176.2(6) . . . . ?
C26 C27 N24 N23 0.4(10) . . . . ?
C28 C29 C30 N26 -1.7(10) . . . . ?
C28 N25 N26 C30 2.2(9) . . . . ?
C28 N25 N26 Fe2 -165.1(5) . . . . ?
C29 C28 N25 B2 -169.4(8) . . . . ?
C29 C28 N25 N26 -3.4(9) . . . . ?
C29 C30 N26 Fe2 165.0(6) . . . . ?
C29 C30 N26 N25 -0.3(10) . . . . ?
C31 N7 C32 C33 -11.3(16) . . . . ?
C31 N7 C32A C33A 10(2) . . . . ?
C31 N9 C33 C32 11.6(15) . . . . ?
C31 N9 C33A C32A -16.4(19) . . . . ?
C34 C35 C36 C37 -1.9(14) . . . . ?
C34 N9 C33 C32 170.0(11) . . . . ?
C34 N9 C33A C32A -174.3(14) . . . . ?
C35 C34 C39 C38 0.6(15) . . . . ?
C35 C34 N9 C31 4.8(14) . . . . ?
C35 C34 N9 C33 -148.5(11) . . . . ?
C35 C34 N9 C33A 157.3(14) . . . . ?
C35 C36 C37 C38 1.9(14) . . . . ?
C35 C36 C37 I1 180.0(7) . . . . ?
C36 C37 C38 C39 -0.7(14) . . . . ?
C37 C38 C39 C34 -0.5(15) . . . . ?
C39 C34 C35 C36 0.7(15) . . . . ?
C39 C34 N9 C31 -175.5(9) . . . . ?
C39 C34 N9 C33 31.1(15) . . . . ?
C39 C34 N9 C33A -23.0(18) . . . . ?
C41 C42 N10 C40 -1.2(13) . . . . ?
C41 C42 N10 C43 177.8(9) . . . . ?
C42 C41 N8 C40 -2.1(11) . . . . ?
C42 C41 N8 Co2 -175.9(8) . . . . ?
C43 C44 C45 C46 0.8(14) . . . . ?
C44 C43 C48 C47 -0.7(12) . . . . ?
C44 C43 N10 C40 148.6(9) . . . . ?
C44 C43 N10 C42 -30.2(14) . . . . ?
C44 C45 C46 C47 -2.3(14) . . . . ?
C44 C45 C46 I2 177.3(7) . . . . ?
C45 C46 C47 C48 2.3(13) . . . . ?
C46 C47 C48 C43 -0.8(12) . . . . ?
C48 C43 C44 C45 0.8(13) . . . . ?
C48 C43 N10 C40 -30.2(13) . . . . ?
C48 C43 N10 C42 151.0(10) . . . . ?
Co1 N7 C32 C33 -168.2(10) . . . . ?
Co1 N7 C32A C33A 169.5(13) . . . . ?
I1 C37 C38 C39 -178.8(7) . . . . ?
I2 C46 C47 C48 -177.2(6) . . . . ?
N7 C31 N9 C34 -177.8(8) . . . . ?
N7 C31 N9 C33 -20.2(12) . . . . ?
N7 C31 N9 C33A 24.7(14) . . . . ?
N7 C32 C33 N9 -0.3(17) . . . . ?
N7 C32A C33A N9 4(2) . . . . ?
N8 C40 N10 C42 -0.1(12) . . . . ?
N8 C40 N10 C43 -179.1(7) . . . . ?
N8 C41 C42 N10 2.0(13) . . . . ?
N9 C31 N7 Co1 177.1(6) . . . . ?
N9 C31 N7 C32 20.4(13) . . . . ?
N9 C31 N7 C32A -22.0(14) . . . . ?
N9 C34 C35 C36 -179.7(9) . . . . ?
N9 C34 C39 C38 -179.1(9) . . . . ?
N10 C40 N8 C41 1.4(10) . . . . ?
N10 C40 N8 Co2 175.2(6) . . . . ?
N10 C43 C44 C45 -178.0(8) . . . . ?
N10 C43 C48 C47 178.1(7) . . . . ?
N11 C7 C8 C9 -1.2(10) . . . . ?
N12 B1 N13 C10 -9.0(12) . . . . ?
N12 B1 N13 N14 174.6(7) . . . . ?
N12 B1 N15 C13 10.0(12) . . . . ?
N12 B1 N15 N16 -174.1(6) . . . . ?
N12 B1 N17 C16 5.3(12) . . . . ?
N12 B1 N17 N18 -176.0(6) . . . . ?
N13 B1 N12 C9 -44.1(10) . . . . ?
N13 B1 N12 N11 154.3(7) . . . . ?
N13 B1 N15 C13 -114.6(10) . . . . ?
N13 B1 N15 N16 61.3(8) . . . . ?
N13 B1 N17 C16 126.5(8) . . . . ?
N13 B1 N17 N18 -54.8(9) . . . . ?
N13 C10 C11 C12 -1.1(9) . . . . ?
N15 B1 N12 C9 -166.1(7) . . . . ?
N15 B1 N12 N11 32.3(10) . . . . ?
N15 B1 N13 C10 116.8(9) . . . . ?
N15 B1 N13 N14 -59.6(9) . . . . ?
N15 B1 N17 C16 -118.1(9) . . . . ?
N15 B1 N17 N18 60.6(9) . . . . ?
N15 C13 C14 C15 -1.0(9) . . . . ?
N17 B1 N12 C9 74.5(9) . . . . ?
N17 B1 N12 N11 -87.1(9) . . . . ?
N17 B1 N13 C10 -127.7(8) . . . . ?
N17 B1 N13 N14 55.9(9) . . . . ?
N17 B1 N15 C13 129.6(9) . . . . ?
N17 B1 N15 N16 -54.5(8) . . . . ?
N17 C16 C17 C18 -0.3(9) . . . . ?
N20 B2 N21 C22 6.7(12) . . . . ?
N20 B2 N21 N22 -177.5(6) . . . . ?
N20 B2 N23 C25 6.0(12) . . . . ?
N20 B2 N23 N24 -178.9(6) . . . . ?
N20 B2 N25 C28 -21.7(12) . . . . ?
N20 B2 N25 N26 173.3(7) . . . . ?
N20 C19 C20 C21 -1.2(9) . . . . ?
N21 B2 N20 C19 -156.1(8) . . . . ?
N21 B2 N20 N19 42.6(9) . . . . ?
N21 B2 N23 C25 -117.4(9) . . . . ?
N21 B2 N23 N24 57.7(9) . . . . ?
N21 B2 N25 C28 104.4(10) . . . . ?
N21 B2 N25 N26 -60.6(8) . . . . ?
N21 C22 C23 C24 -0.3(9) . . . . ?
N23 B2 N20 C19 84.9(10) . . . . ?
N23 B2 N20 N19 -76.5(9) . . . . ?
N23 B2 N21 C22 127.5(9) . . . . ?
N23 B2 N21 N22 -56.8(8) . . . . ?
N23 B2 N25 C28 -141.5(8) . . . . ?
N23 B2 N25 N26 53.5(9) . . . . ?
N23 C25 C26 C27 -0.7(10) . . . . ?
N25 B2 N20 C19 -33.3(11) . . . . ?
N25 B2 N20 N19 165.3(7) . . . . ?
N25 B2 N21 C22 -118.3(9) . . . . ?
N25 B2 N21 N22 57.4(8) . . . . ?
N25 B2 N23 C25 127.6(9) . . . . ?
N25 B2 N23 N24 -57.3(9) . . . . ?
N25 C28 C29 C30 3.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2368046'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H38 B2 Co Fe2 I2 N26'
_chemical_formula_sum            'C48 H38 B2 Co Fe2 I2 N26'
_chemical_formula_weight         1425.09
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.401(4)
_cell_length_b                   13.567(5)
_cell_length_c                   18.266(6)
_cell_angle_alpha                70.833(9)
_cell_angle_beta                 78.105(9)
_cell_angle_gamma                75.770(9)
_cell_volume                     3011.8(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1204 before and 0.0815 after correction. The Ratio of minimum to maximum transmission is 0.8001. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.747
_diffrn_reflns_theta_min         2.274
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6385
_reflns_number_total             11188
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.024
_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)+(0.0890P)²+15.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C40(H40), C13(H13), C15(H15), C30(H30), C10(H10), C14(H14),
 C28(H28), C18(H18), C12(H12), C27(H27), C35(H35), C16(H16), C11(H11), C17(H17),
  C29(H29), C9(H9), C36(H36), C24(H24), C25(H25), C22(H22), C26(H26), C39(H39),
 C23(H23), C48(H48), C32(H32), C8(H8), C38(H38), C19(H19), C41(H41), C33(H33),
 C7(H7), C47(H47), C42(H42), C44(H44), C45(H45), C21(H21), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I -0.00086(7) 1.29753(10) 0.10205(5) 0.1049(4) Uani 1 1 d . . . . .
I1 I 0.93913(9) 0.19213(10) 0.94058(6) 0.1153(5) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.000000 0.500000 0.0440(4) Uani 1 2 d S T P . .
Co1 Co 0.500000 0.500000 0.500000 0.0508(5) Uani 1 2 d S T P . .
Fe1 Fe 0.47418(11) 0.65721(10) 0.72066(7) 0.0464(3) Uani 1 1 d . . . . .
Fe2 Fe 0.70808(11) 0.77812(11) 0.32337(8) 0.0520(4) Uani 1 1 d . . . . .
N15 N 0.5443(6) 0.4783(5) 0.8503(4) 0.0467(18) Uani 1 1 d . . . . .
N16 N 0.4767(6) 0.5170(6) 0.7966(4) 0.053(2) Uani 1 1 d . . . . .
N14 N 0.4858(6) 0.7133(6) 0.8039(4) 0.0477(18) Uani 1 1 d . . . . .
N13 N 0.5532(6) 0.6570(6) 0.8550(4) 0.052(2) Uani 1 1 d . . . . .
N18 N 0.6273(6) 0.6191(6) 0.7041(4) 0.052(2) Uani 1 1 d . . . . .
N24 N 0.5888(6) 0.8383(6) 0.2640(5) 0.053(2) Uani 1 1 d . . . . .
N23 N 0.6022(7) 0.8709(6) 0.1850(5) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.4758(6) 0.8679(7) 0.5960(5) 0.055(2) Uani 1 1 d . . . . .
N17 N 0.6830(6) 0.5693(6) 0.7656(5) 0.053(2) Uani 1 1 d . . . . .
N22 N 0.7746(6) 0.6966(7) 0.2486(5) 0.058(2) Uani 1 1 d . . . . .
N25 N 0.7682(7) 0.9282(7) 0.1752(5) 0.060(2) Uani 1 1 d . . . . .
N8 N 0.3724(7) 0.9854(6) 0.4545(5) 0.059(2) Uani 1 1 d . . . . .
N12 N 0.6858(7) 0.5009(7) 0.9129(5) 0.059(2) Uani 1 1 d . . . . .
N21 N 0.7711(7) 0.7464(7) 0.1713(5) 0.060(2) Uani 1 1 d . . . . .
N6 N 0.5985(7) 0.9023(7) 0.4392(5) 0.059(2) Uani 1 1 d . . . . .
N9 N 0.7529(7) 0.3312(7) 0.6287(5) 0.063(2) Uani 1 1 d . . . . .
N26 N 0.7732(7) 0.8959(7) 0.2529(5) 0.060(2) Uani 1 1 d . . . . .
N5 N 0.5898(7) 0.6091(7) 0.4288(5) 0.064(2) Uani 1 1 d . . . . .
N20 N 0.7204(7) 0.9008(7) 0.0574(5) 0.064(2) Uani 1 1 d . . . . .
N10 N 0.2516(7) 1.0324(8) 0.3775(5) 0.067(2) Uani 1 1 d . . . . .
N7 N 0.6371(8) 0.4046(7) 0.5464(5) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.4660(8) 0.5736(7) 0.5879(5) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.6436(7) 0.8549(8) 0.3963(6) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.4747(8) 0.7904(8) 0.6444(6) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.6529(9) 0.3775(8) 0.6188(6) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.601191 0.388780 0.659488 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6387(8) 0.6696(8) 0.3898(6) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.7963(9) 0.2939(8) 0.7002(6) 0.059(3) Uani 1 1 d . . . . .
C40 C 0.3313(8) 1.0582(9) 0.3956(6) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.355047 1.121168 0.369247 0.077 Uiso 1 1 calc R . . . .
C3 C 0.4659(8) 0.6041(7) 0.6393(6) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.5333(9) 0.3789(8) 0.8930(6) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.570868 0.335114 0.933231 0.076 Uiso 1 1 calc R . . . .
C15 C 0.4251(8) 0.4407(8) 0.8088(6) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.372580 0.445805 0.780758 0.072 Uiso 1 1 calc R . . . .
C30 C 0.4864(8) 0.8588(8) 0.2879(7) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.454908 0.844122 0.339618 0.075 Uiso 1 1 calc R . . . .
C1 C 0.3252(10) 0.6922(9) 0.7369(6) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.5505(9) 0.7117(9) 0.9052(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.589759 0.689481 0.946214 0.074 Uiso 1 1 calc R . . . .
C14 C 0.4584(9) 0.3537(8) 0.8674(7) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.434304 0.290038 0.885971 0.081 Uiso 1 1 calc R . . . .
C28 C 0.5109(9) 0.9124(8) 0.1600(7) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.500115 0.941658 0.107886 0.076 Uiso 1 1 calc R . . . .
C37 C 0.8760(9) 0.2336(10) 0.8379(8) 0.077(4) Uani 1 1 d . . . . .
C18 C 0.6959(8) 0.6272(9) 0.6387(6) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.679068 0.659871 0.588216 0.074 Uiso 1 1 calc R . . . .
C12 C 0.4429(9) 0.8015(8) 0.8223(7) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.393411 0.854869 0.795797 0.078 Uiso 1 1 calc R . . . .
N11 N 0.7801(9) 0.5228(10) 0.9072(7) 0.098(4) Uani 1 1 d . . . . .
C43 C 0.1934(9) 1.0944(10) 0.3150(7) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.8210(9) 0.7202(10) 0.3841(7) 0.071(3) Uani 1 1 d . . . . .
C27 C 0.8231(10) 0.5982(9) 0.2546(8) 0.079(4) Uani 1 1 d . . . . .
H27 H 0.836514 0.546246 0.301346 0.095 Uiso 1 1 calc R . . . .
C35 C 0.7342(9) 0.2723(10) 0.7692(7) 0.074(3) Uani 1 1 d . . . . .
H35 H 0.663111 0.279495 0.770515 0.088 Uiso 1 1 calc R . . . .
C16 C 0.7842(9) 0.5461(9) 0.7359(8) 0.075(3) Uani 1 1 d . . . . .
H16 H 0.838751 0.511779 0.765084 0.090 Uiso 1 1 calc R . . . .
C11 C 0.4809(10) 0.8046(9) 0.8862(7) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.462993 0.858085 0.910588 0.084 Uiso 1 1 calc R . . . .
C17 C 0.7931(10) 0.5813(11) 0.6562(7) 0.080(4) Uani 1 1 d . . . . .
H17 H 0.853632 0.574952 0.621098 0.096 Uiso 1 1 calc R . . . .
C29 C 0.4352(10) 0.9056(10) 0.2226(7) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.363940 0.927630 0.221829 0.090 Uiso 1 1 calc R . . . .
C9 C 0.6524(10) 0.4552(10) 0.9870(6) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.588425 0.434593 1.005963 0.087 Uiso 1 1 calc R . . . .
C36 C 0.7762(9) 0.2400(10) 0.8372(7) 0.077(4) Uani 1 1 d . . . . .
H36 H 0.733195 0.221805 0.884509 0.093 Uiso 1 1 calc R . . . .
C24 C 0.8093(10) 0.9688(10) 0.2669(8) 0.080(4) Uani 1 1 d . . . . .
H24 H 0.820125 0.967005 0.316053 0.096 Uiso 1 1 calc R . . . .
C25 C 0.8186(10) 0.6776(10) 0.1318(8) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.827879 0.692586 0.077653 0.095 Uiso 1 1 calc R . . . .
N1 N 0.2361(9) 0.7111(11) 0.7445(8) 0.105(4) Uani 1 1 d . . . . .
N19 N 0.6579(13) 0.8713(12) 0.0206(7) 0.125(5) Uani 1 1 d . . . . .
N4 N 0.8876(9) 0.6885(11) 0.4213(7) 0.107(4) Uani 1 1 d . . . . .
C46 C 0.0827(9) 1.2122(12) 0.1950(7) 0.083(4) Uani 1 1 d . . . . .
B1 B 0.6199(9) 0.5489(9) 0.8469(6) 0.051(3) Uani 1 1 d . . . . .
C22 C 0.7987(10) 1.0216(10) 0.1425(8) 0.083(4) Uani 1 1 d . . . . .
H22 H 0.799288 1.061479 0.090179 0.100 Uiso 1 1 calc R . . . .
C26 C 0.8510(11) 0.5832(11) 0.1820(9) 0.094(4) Uani 1 1 d . . . . .
H26 H 0.885240 0.520722 0.170163 0.112 Uiso 1 1 calc R . . . .
B2 B 0.7159(10) 0.8634(10) 0.1438(7) 0.058(3) Uani 1 1 d . . . . .
C39 C 0.9015(9) 0.2871(12) 0.6970(8) 0.092(4) Uani 1 1 d . . . . .
H39 H 0.944402 0.302463 0.649387 0.111 Uiso 1 1 calc R . . . .
C23 C 0.8288(12) 1.0480(12) 0.1991(8) 0.099(5) Uani 1 1 d . . . . .
H23 H 0.856656 1.106964 0.193213 0.119 Uiso 1 1 calc R . . . .
C48 C 0.2327(11) 1.1679(11) 0.2564(9) 0.098(5) Uani 1 1 d . . . . .
H48 H 0.298786 1.179411 0.255081 0.118 Uiso 1 1 calc R . . . .
C32 C 0.7342(12) 0.3779(12) 0.5074(8) 0.099(5) Uani 1 1 d . . . . .
H32 H 0.749120 0.389113 0.453586 0.119 Uiso 1 1 calc R . . . .
C8 C 0.7255(14) 0.4441(12) 1.0292(8) 0.103(5) Uani 1 1 d . . . . .
H8 H 0.723253 0.413866 1.083026 0.123 Uiso 1 1 calc R . . . .
C38 C 0.9413(10) 0.2565(12) 0.7675(9) 0.100(5) Uani 1 1 d . . . . .
H38 H 1.011768 0.251450 0.767343 0.120 Uiso 1 1 calc R . . . .
C19 C 0.7883(14) 0.9438(14) 0.0013(9) 0.113(5) Uani 1 1 d . . . . .
H19 H 0.844141 0.966582 0.009236 0.135 Uiso 1 1 calc R . . . .
C41 C 0.3192(11) 0.9071(11) 0.4723(8) 0.095(5) Uani 1 1 d . . . . .
H41 H 0.332025 0.842731 0.511182 0.115 Uiso 1 1 calc R . . . .
C33 C 0.8024(12) 0.3347(13) 0.5558(8) 0.103(5) Uani 1 1 d . . . . .
H33 H 0.872923 0.310527 0.542586 0.124 Uiso 1 1 calc R . . . .
C7 C 0.8029(14) 0.4845(14) 0.9797(10) 0.120(6) Uani 1 1 d . . . . .
H7 H 0.865109 0.485704 0.994035 0.144 Uiso 1 1 calc R . . . .
C47 C 0.1739(12) 1.2277(12) 0.1970(10) 0.110(6) Uani 1 1 d . . . . .
H47 H 0.200723 1.281263 0.156879 0.132 Uiso 1 1 calc R . . . .
C42 C 0.2448(12) 0.9344(12) 0.4264(9) 0.108(6) Uani 1 1 d . . . . .
H42 H 0.197420 0.893600 0.427848 0.130 Uiso 1 1 calc R . . . .
C44 C 0.1015(18) 1.079(3) 0.3135(12) 0.28(2) Uani 1 1 d . . . . .
H44 H 0.075127 1.023498 0.351760 0.337 Uiso 1 1 calc R . . . .
C45 C 0.043(2) 1.145(3) 0.2553(14) 0.27(2) Uani 1 1 d . . . . .
H45 H -0.026671 1.141328 0.259887 0.325 Uiso 1 1 calc R . . . .
C21 C 0.6888(12) 0.9009(12) -0.0521(7) 0.091(4) Uani 1 1 d . . . . .
H21 H 0.659520 0.889060 -0.089663 0.109 Uiso 1 1 calc R . . . .
C20 C 0.7678(16) 0.9509(14) -0.0684(9) 0.120(6) Uani 1 1 d . . . . .
H20 H 0.801094 0.983389 -0.117289 0.144 Uiso 1 1 calc R . . . .


_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
I2 C46 2.082(12) . ?
I1 C37 2.068(12) . ?
Co2 N2 2.093(8) 2_676 ?
Co2 N2 2.093(8) . ?
Co2 N8 2.124(8) . ?
Co2 N8 2.124(8) 2_676 ?
Co2 N6 2.058(9) 2_676 ?
Co2 N6 2.058(9) . ?
Co1 N5 2.072(9) . ?
Co1 N5 2.072(9) 2_666 ?
Co1 N7 2.127(9) 2_666 ?
Co1 N7 2.127(9) . ?
Co1 N3 2.076(10) . ?
Co1 N3 2.076(10) 2_666 ?
Fe1 N16 1.949(8) . ?
Fe1 N14 1.958(8) . ?
Fe1 N18 1.974(8) . ?
Fe1 C2 1.886(10) . ?
Fe1 C3 1.884(10) . ?
Fe1 C1 1.919(13) . ?
Fe2 N24 1.972(8) . ?
Fe2 N22 1.972(9) . ?
Fe2 N26 1.961(8) . ?
Fe2 C6 1.898(12) . ?
Fe2 C5 1.882(11) . ?
Fe2 C4 1.916(13) . ?
N15 N16 1.361(10) . ?
N15 C13 1.346(12) . ?
N15 B1 1.536(13) . ?
N16 C15 1.317(12) . ?
N14 N13 1.345(10) . ?
N14 C12 1.311(13) . ?
N13 C10 1.347(12) . ?
N13 B1 1.553(14) . ?
N18 N17 1.369(10) . ?
N18 C18 1.341(12) . ?
N24 N23 1.351(11) . ?
N24 C30 1.340(13) . ?
N23 C28 1.322(13) . ?
N23 B2 1.548(15) . ?
N2 C2 1.131(11) . ?
N17 C16 1.353(14) . ?
N17 B1 1.525(14) . ?
N22 N21 1.356(11) . ?
N22 C27 1.312(13) . ?
N25 N26 1.351(11) . ?
N25 C22 1.336(13) . ?
N25 B2 1.549(14) . ?
N8 C40 1.309(12) . ?
N8 C41 1.340(15) . ?
N12 N11 1.343(13) . ?
N12 C9 1.323(13) . ?
N12 B1 1.516(13) . ?
N21 C25 1.326(14) . ?
N21 B2 1.539(15) . ?
N6 C6 1.156(13) . ?
N9 C31 1.355(13) . ?
N9 C34 1.426(13) . ?
N9 C33 1.350(15) . ?
N26 C24 1.315(14) . ?
N5 C5 1.140(12) . ?
N20 N19 1.372(15) . ?
N20 B2 1.485(14) . ?
N20 C19 1.304(17) . ?
N10 C40 1.332(13) . ?
N10 C43 1.427(13) . ?
N10 C42 1.349(15) . ?
N7 C31 1.299(13) . ?
N7 C32 1.373(16) . ?
N3 C3 1.144(12) . ?
C31 H31 0.9300 . ?
C34 C35 1.347(16) . ?
C34 C39 1.380(16) . ?
C40 H40 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.345(15) . ?
C15 H15 0.9300 . ?
C15 C14 1.359(14) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(15) . ?
C1 N1 1.146(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.359(15) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.357(16) . ?
C37 C36 1.322(15) . ?
C37 C38 1.386(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.352(16) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(15) . ?
N11 C7 1.325(17) . ?
C43 C48 1.320(17) . ?
C43 C44 1.305(18) . ?
C4 N4 1.146(14) . ?
C27 H27 0.9300 . ?
C27 C26 1.369(18) . ?
C35 H35 0.9300 . ?
C35 C36 1.363(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(17) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.319(18) . ?
C36 H36 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.337(17) . ?
N19 C21 1.266(16) . ?
C46 C47 1.300(18) . ?
C46 C45 1.29(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(18) . ?
C26 H26 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.391(18) . ?
C23 H23 0.9300 . ?
C48 H48 0.9300 . ?
C48 C47 1.385(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.300(18) . ?
C8 H8 0.9300 . ?
C8 C7 1.33(2) . ?
C38 H38 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.32(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.340(17) . ?
C33 H33 0.9300 . ?
C7 H7 0.9300 . ?
C47 H47 0.9300 . ?
C42 H42 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.39(2) . ?
C45 H45 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.33(2) . ?
C20 H20 0.9300 . ?

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
N2 Co2 N2 180.0(6) . 2_676 ?
N2 Co2 N8 90.4(3) . 2_676 ?
N2 Co2 N8 90.4(3) 2_676 . ?
N2 Co2 N8 89.6(3) . . ?
N2 Co2 N8 89.6(3) 2_676 2_676 ?
N8 Co2 N8 180.0 2_676 . ?
N6 Co2 N2 89.6(3) 2_676 . ?
N6 Co2 N2 90.4(3) 2_676 2_676 ?
N6 Co2 N2 89.6(3) . 2_676 ?
N6 Co2 N2 90.4(3) . . ?
N6 Co2 N8 89.7(4) . . ?
N6 Co2 N8 89.7(4) 2_676 2_676 ?
N6 Co2 N8 90.3(4) 2_676 . ?
N6 Co2 N8 90.3(4) . 2_676 ?
N6 Co2 N6 180.0 2_676 . ?
N5 Co1 N5 180.0 . 2_666 ?
N5 Co1 N7 92.1(3) 2_666 . ?
N5 Co1 N7 87.9(4) . . ?
N5 Co1 N7 87.9(4) 2_666 2_666 ?
N5 Co1 N7 92.1(3) . 2_666 ?
N5 Co1 N3 87.9(4) . 2_666 ?
N5 Co1 N3 92.1(4) . . ?
N5 Co1 N3 92.1(4) 2_666 2_666 ?
N5 Co1 N3 87.9(4) 2_666 . ?
N7 Co1 N7 180.0 2_666 . ?
N3 Co1 N7 90.6(4) . . ?
N3 Co1 N7 89.4(4) . 2_666 ?
N3 Co1 N7 89.4(4) 2_666 . ?
N3 Co1 N7 90.6(4) 2_666 2_666 ?
N3 Co1 N3 180.0(4) . 2_666 ?
N16 Fe1 N14 89.2(3) . . ?
N16 Fe1 N18 86.9(3) . . ?
N14 Fe1 N18 88.0(3) . . ?
C2 Fe1 N16 177.9(4) . . ?
C2 Fe1 N14 92.5(4) . . ?
C2 Fe1 N18 91.8(4) . . ?
C2 Fe1 C1 88.8(4) . . ?
C3 Fe1 N16 91.4(4) . . ?
C3 Fe1 N14 178.7(4) . . ?
C3 Fe1 N18 90.8(4) . . ?
C3 Fe1 C2 86.9(4) . . ?
C3 Fe1 C1 88.7(5) . . ?
C1 Fe1 N16 92.4(4) . . ?
C1 Fe1 N14 92.4(4) . . ?
C1 Fe1 N18 179.2(4) . . ?
N22 Fe2 N24 89.4(4) . . ?
N26 Fe2 N24 87.5(3) . . ?
N26 Fe2 N22 87.8(4) . . ?
C6 Fe2 N24 90.8(4) . . ?
C6 Fe2 N22 179.2(4) . . ?
C6 Fe2 N26 93.0(4) . . ?
C6 Fe2 C4 87.5(5) . . ?
C5 Fe2 N24 89.7(4) . . ?
C5 Fe2 N22 93.4(4) . . ?
C5 Fe2 N26 177.0(4) . . ?
C5 Fe2 C6 85.8(4) . . ?
C5 Fe2 C4 89.3(5) . . ?
C4 Fe2 N24 178.1(4) . . ?
C4 Fe2 N22 92.3(5) . . ?
C4 Fe2 N26 93.4(4) . . ?
N16 N15 B1 117.0(7) . . ?
C13 N15 N16 109.3(8) . . ?
C13 N15 B1 133.6(8) . . ?
N15 N16 Fe1 121.2(6) . . ?
C15 N16 Fe1 133.3(7) . . ?
C15 N16 N15 105.4(8) . . ?
N13 N14 Fe1 119.1(6) . . ?
C12 N14 Fe1 133.9(7) . . ?
C12 N14 N13 106.9(8) . . ?
N14 N13 C10 109.0(8) . . ?
N14 N13 B1 119.5(8) . . ?
C10 N13 B1 131.5(8) . . ?
N17 N18 Fe1 121.5(6) . . ?
C18 N18 Fe1 131.7(7) . . ?
C18 N18 N17 106.7(8) . . ?
N23 N24 Fe2 121.5(6) . . ?
C30 N24 Fe2 131.3(8) . . ?
C30 N24 N23 107.1(8) . . ?
N24 N23 B2 116.5(8) . . ?
C28 N23 N24 109.4(8) . . ?
C28 N23 B2 133.7(9) . . ?
C2 N2 Co2 171.3(9) . . ?
N18 N17 B1 116.0(8) . . ?
C16 N17 N18 107.8(9) . . ?
C16 N17 B1 136.1(9) . . ?
N21 N22 Fe2 118.2(6) . . ?
C27 N22 Fe2 135.1(8) . . ?
C27 N22 N21 106.7(9) . . ?
N26 N25 B2 117.1(8) . . ?
C22 N25 N26 109.9(10) . . ?
C22 N25 B2 132.3(10) . . ?
C40 N8 Co2 123.3(7) . . ?
C40 N8 C41 104.3(9) . . ?
C41 N8 Co2 132.3(7) . . ?
N11 N12 B1 122.4(9) . . ?
C9 N12 N11 109.8(9) . . ?
C9 N12 B1 125.9(9) . . ?
N22 N21 B2 120.2(8) . . ?
C25 N21 N22 108.4(9) . . ?
C25 N21 B2 131.4(10) . . ?
C6 N6 Co2 169.4(8) . . ?
C31 N9 C34 126.8(10) . . ?
C33 N9 C31 104.8(10) . . ?
C33 N9 C34 128.2(11) . . ?
N25 N26 Fe2 121.1(7) . . ?
C24 N26 Fe2 131.5(8) . . ?
C24 N26 N25 106.1(9) . . ?
C5 N5 Co1 179.5(10) . . ?
N19 N20 B2 121.2(9) . . ?
C19 N20 N19 104.9(11) . . ?
C19 N20 B2 132.5(11) . . ?
C40 N10 C43 125.6(10) . . ?
C40 N10 C42 105.4(9) . . ?
C42 N10 C43 128.8(10) . . ?
C31 N7 Co1 126.0(9) . . ?
C31 N7 C32 103.6(10) . . ?
C32 N7 Co1 129.0(8) . . ?
C3 N3 Co1 166.9(9) . . ?
N6 C6 Fe2 175.7(9) . . ?
N2 C2 Fe1 176.7(9) . . ?
N9 C31 H31 123.7 . . ?
N7 C31 N9 112.6(11) . . ?
N7 C31 H31 123.7 . . ?
N5 C5 Fe2 174.8(10) . . ?
C35 C34 N9 120.2(10) . . ?
C35 C34 C39 121.0(11) . . ?
C39 C34 N9 118.7(10) . . ?
N8 C40 N10 112.9(10) . . ?
N8 C40 H40 123.6 . . ?
N10 C40 H40 123.6 . . ?
N3 C3 Fe1 176.2(10) . . ?
N15 C13 H13 125.9 . . ?
C14 C13 N15 108.1(9) . . ?
C14 C13 H13 125.9 . . ?
N16 C15 H15 124.2 . . ?
N16 C15 C14 111.5(9) . . ?
C14 C15 H15 124.2 . . ?
N24 C30 H30 125.7 . . ?
N24 C30 C29 108.7(11) . . ?
C29 C30 H30 125.7 . . ?
N1 C1 Fe1 177.4(11) . . ?
N13 C10 H10 125.6 . . ?
N13 C10 C11 108.8(9) . . ?
C11 C10 H10 125.6 . . ?
C13 C14 C15 105.7(9) . . ?
C13 C14 H14 127.2 . . ?
C15 C14 H14 127.2 . . ?
N23 C28 H28 125.5 . . ?
N23 C28 C29 109.1(10) . . ?
C29 C28 H28 125.5 . . ?
C36 C37 I1 122.4(10) . . ?
C36 C37 C38 119.2(12) . . ?
C38 C37 I1 118.3(8) . . ?
N18 C18 H18 124.7 . . ?
N18 C18 C17 110.5(10) . . ?
C17 C18 H18 124.7 . . ?
N14 C12 H12 124.4 . . ?
N14 C12 C11 111.1(10) . . ?
C11 C12 H12 124.4 . . ?
C7 N11 N12 104.3(12) . . ?
C48 C43 N10 120.2(10) . . ?
C44 C43 N10 121.3(13) . . ?
C44 C43 C48 118.5(12) . . ?
N4 C4 Fe2 177.6(13) . . ?
N22 C27 H27 124.9 . . ?
N22 C27 C26 110.2(12) . . ?
C26 C27 H27 124.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(11) . . ?
C36 C35 H35 120.2 . . ?
N17 C16 H16 125.6 . . ?
N17 C16 C17 108.8(11) . . ?
C17 C16 H16 125.6 . . ?
C10 C11 C12 104.2(10) . . ?
C10 C11 H11 127.9 . . ?
C12 C11 H11 127.9 . . ?
C18 C17 C16 106.0(11) . . ?
C18 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
C30 C29 H29 127.2 . . ?
C28 C29 C30 105.7(11) . . ?
C28 C29 H29 127.2 . . ?
N12 C9 H9 125.9 . . ?
C8 C9 N12 108.1(12) . . ?
C8 C9 H9 125.9 . . ?
C37 C36 C35 122.1(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N26 C24 H24 124.6 . . ?
N26 C24 C23 110.8(12) . . ?
C23 C24 H24 124.6 . . ?
N21 C25 H25 125.3 . . ?
N21 C25 C26 109.4(12) . . ?
C26 C25 H25 125.3 . . ?
C21 N19 N20 107.4(12) . . ?
C47 C46 I2 122.1(11) . . ?
C45 C46 I2 120.6(11) . . ?
C45 C46 C47 117.2(14) . . ?
N15 B1 N13 107.2(8) . . ?
N17 B1 N15 107.1(8) . . ?
N17 B1 N13 107.9(8) . . ?
N12 B1 N15 112.0(8) . . ?
N12 B1 N13 108.6(8) . . ?
N12 B1 N17 113.8(9) . . ?
N25 C22 H22 126.1 . . ?
N25 C22 C23 107.9(11) . . ?
C23 C22 H22 126.1 . . ?
C27 C26 H26 127.3 . . ?
C25 C26 C27 105.3(12) . . ?
C25 C26 H26 127.3 . . ?
N23 B2 N25 106.8(9) . . ?
N21 B2 N23 107.5(9) . . ?
N21 B2 N25 107.0(8) . . ?
N20 B2 N23 111.4(9) . . ?
N20 B2 N25 113.0(9) . . ?
N20 B2 N21 110.8(10) . . ?
C34 C39 H39 121.1 . . ?
C34 C39 C38 117.8(12) . . ?
C38 C39 H39 121.1 . . ?
C24 C23 H23 127.4 . . ?
C22 C23 C24 105.2(11) . . ?
C22 C23 H23 127.4 . . ?
C43 C48 H48 120.6 . . ?
C43 C48 C47 118.8(13) . . ?
C47 C48 H48 120.6 . . ?
N7 C32 H32 124.6 . . ?
C33 C32 N7 110.9(12) . . ?
C33 C32 H32 124.6 . . ?
C9 C8 H8 126.8 . . ?
C9 C8 C7 106.4(12) . . ?
C7 C8 H8 126.8 . . ?
C37 C38 C39 120.2(12) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N20 C19 H19 124.2 . . ?
N20 C19 C20 111.6(15) . . ?
C20 C19 H19 124.2 . . ?
N8 C41 H41 124.8 . . ?
C42 C41 N8 110.5(11) . . ?
C42 C41 H41 124.8 . . ?
N9 C33 H33 126.0 . . ?
C32 C33 N9 108.0(12) . . ?
C32 C33 H33 126.0 . . ?
N11 C7 C8 111.3(14) . . ?
N11 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C46 C47 C48 122.8(15) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
N10 C42 H42 126.6 . . ?
C41 C42 N10 106.9(11) . . ?
C41 C42 H42 126.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(17) . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 121.2(18) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
N19 C21 H21 124.0 . . ?
N19 C21 C20 112.0(14) . . ?
C20 C21 H21 124.0 . . ?
C19 C20 C21 103.9(14) . . ?
C19 C20 H20 128.1 . . ?
C21 C20 H20 128.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_808
_database_code_depnum_ccdc_archive 'CCDC 2368053'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H76 B4 Co2 Fe4 I4 N52, 4(C H4 O), H2 O'
_chemical_formula_sum            'C100 H94 B4 Co2 Fe4 I4 N52 O5'
_chemical_formula_weight         2996.37
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.365(2)
_cell_length_b                   13.654(2)
_cell_length_c                   18.330(3)
_cell_angle_alpha                78.405(4)
_cell_angle_beta                 70.864(5)
_cell_angle_gamma                75.394(5)
_cell_volume                     3032.1(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    60.0(2)
_cell_measurement_theta_max      25.154
_cell_measurement_theta_min      2.293
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1079 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.7766. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44099
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.477
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      60.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.873
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device       'three-circle diffractometer'
_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                6151
_reflns_number_total             9712
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.0476(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.005
_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)+(0.1274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-C50 = O3A-C50A = O2-C49 = O2A-C49A
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim O3 \\sim C50A \\sim O3A \\sim C49A \\sim O2A \\sim C49 \\sim O2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim N1 \\sim C1A \\sim N1A \\sim Fe1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C50A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Same fragment restrains
{Fe1, C1A, N1A} sigma for 1-2: 0.01, 1-3: 0.02
as
{Fe1, C1, N1}
5. Others
 Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(O2A)=Sof(H2A)=1-FVAR(1)
 Sof(C49)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(O2)=Sof(H2)=FVAR(1)
 Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(O3A)=Sof(H3A)=1-FVAR(2)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(O3)=Sof(H3)=FVAR(2)
 Sof(C1A)=Sof(N1A)=1-FVAR(3)
 Sof(C1)=Sof(N1)=FVAR(3)
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
6.a Riding coordinates:
 C50(H50A,H50B,H50C), O3(H3), O3A(H3A), C49A(H49A,H49B,H49C), O2A(H2A),
 C49(H49D,H49E,H49F), O2(H2), O1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48)
6.c Idealised Me refined as rotating group:
 C50A(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6294(10) 0.2869(8) 0.8621(6) 0.022(3) Uani 1 1 d . . . . .
B2 B 0.9593(10) 0.3783(7) 0.1459(6) 0.020(3) Uani 1 1 d . . . . .
C2 C 0.6427(9) 0.3523(7) 0.6076(6) 0.025(3) Uani 1 1 d . . . . .
C3 C 0.8309(9) 0.3618(7) 0.6140(6) 0.026(3) Uani 1 1 d . . . . .
C4 C 0.8126(9) 0.6696(8) 0.2605(5) 0.028(3) Uani 1 1 d . . . . .
C5 C 0.8969(9) 0.5307(7) 0.3566(6) 0.023(3) Uani 1 1 d . . . . .
C6 C 0.7127(9) 0.5237(7) 0.3524(6) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.5945(9) 0.3100(7) 1.0587(6) 0.027(3) Uani 1 1 d . . . . .
H7 H 0.607312 0.338377 1.097245 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5475(9) 0.2248(7) 1.0759(6) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.519804 0.187979 1.125321 0.034 Uiso 1 1 calc R . . . .
C9 C 0.5509(9) 0.2071(7) 1.0039(6) 0.028(3) Uani 1 1 d . . . . .
H9 H 0.529190 0.151467 0.993438 0.034 Uiso 1 1 calc R . . . .
C10 C 0.4660(8) 0.2111(7) 0.8595(6) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.422127 0.212379 0.912005 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4389(9) 0.1822(7) 0.8021(6) 0.026(3) Uani 1 1 d . . . . .
H11 H 0.375510 0.158941 0.806689 0.032 Uiso 1 1 calc R . . . .
C12 C 0.5248(10) 0.1944(7) 0.7358(6) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.529628 0.180139 0.685961 0.043 Uiso 1 1 calc R . . . .
C13 C 0.8202(9) 0.1888(7) 0.8780(6) 0.032(3) Uani 1 1 d . . . . .
H13 H 0.804105 0.181247 0.933057 0.039 Uiso 1 1 calc R . . . .
C14 C 0.9200(10) 0.1563(7) 0.8263(6) 0.034(3) Uani 1 1 d . U . . .
H14 H 0.985164 0.122297 0.838184 0.041 Uiso 1 1 calc R . . . .
C15 C 0.9040(10) 0.1842(7) 0.7530(6) 0.037(3) Uani 1 1 d . . . . .
H15 H 0.958653 0.171470 0.705429 0.045 Uiso 1 1 calc R . . . .
C16 C 0.5796(9) 0.4923(7) 0.8447(5) 0.023(3) Uani 1 1 d . . . . .
H16 H 0.548652 0.505061 0.897318 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5883(9) 0.5663(7) 0.7803(6) 0.029(3) Uani 1 1 d . . . . .
H17 H 0.566730 0.638221 0.779697 0.035 Uiso 1 1 calc R . . . .
C18 C 0.6359(9) 0.5119(7) 0.7166(5) 0.024(3) Uani 1 1 d . . . . .
H18 H 0.651650 0.541431 0.663614 0.029 Uiso 1 1 calc R . . . .
C19 C 1.0578(9) 0.3409(7) 0.0030(5) 0.026(3) Uani 1 1 d . . . . .
H19 H 1.084448 0.402090 -0.017646 0.031 Uiso 1 1 calc R . . . .
C20 C 1.0610(8) 0.2675(7) -0.0387(6) 0.026(3) Uani 1 1 d . . . . .
H20 H 1.090254 0.266177 -0.093303 0.031 Uiso 1 1 calc R . . . .
C21 C 1.0118(9) 0.1950(7) 0.0168(6) 0.030(3) Uani 1 1 d . . . . .
H21 H 1.001105 0.134749 0.004511 0.036 Uiso 1 1 calc R . . . .
C22 C 1.1351(8) 0.4608(6) 0.1013(5) 0.020(2) Uani 1 1 d . . . . .
H22 H 1.181796 0.421154 0.061554 0.024 Uiso 1 1 calc R . . . .
C23 C 1.1596(8) 0.5364(7) 0.1264(6) 0.023(3) Uani 1 1 d . . . . .
H23 H 1.225479 0.560514 0.107279 0.028 Uiso 1 1 calc R . . . .
C24 C 1.0690(9) 0.5715(7) 0.1858(6) 0.029(3) Uani 1 1 d . . . . .
H24 H 1.063690 0.623839 0.214852 0.035 Uiso 1 1 calc R . . . .
C25 C 0.9626(9) 0.2152(7) 0.2567(6) 0.030(3) Uani 1 1 d . . . . .
H25 H 0.998301 0.160876 0.226219 0.036 Uiso 1 1 calc R . . . .
C26 C 0.9274(9) 0.2047(7) 0.3370(6) 0.030(3) Uani 1 1 d . . . . .
H26 H 0.934360 0.143731 0.372229 0.036 Uiso 1 1 calc R . . . .
C27 C 0.8793(10) 0.3037(7) 0.3551(6) 0.032(3) Uani 1 1 d . . . . .
H27 H 0.846649 0.321041 0.406511 0.038 Uiso 1 1 calc R . . . .
C28 C 0.7958(9) 0.4413(7) 0.0885(5) 0.024(3) Uani 1 1 d . . . . .
H28 H 0.819940 0.400183 0.047530 0.029 Uiso 1 1 calc R . . . .
C29 C 0.6994(9) 0.5110(7) 0.1064(6) 0.027(3) Uani 1 1 d . . . . .
H29 H 0.644670 0.527517 0.080857 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6997(9) 0.5525(7) 0.1708(6) 0.026(3) Uani 1 1 d . . . . .
H30 H 0.643426 0.603053 0.196624 0.031 Uiso 1 1 calc R . . . .
C31 C 0.8760(8) 0.6519(7) 0.6202(5) 0.022(3) Uani 1 1 d . . . . .
H31 H 0.888790 0.601911 0.662088 0.027 Uiso 1 1 calc R . . . .
C32 C 0.8741(12) 0.7289(9) 0.5040(7) 0.049(4) Uani 1 1 d . . . . .
H32 H 0.885004 0.739853 0.449313 0.058 Uiso 1 1 calc R . . . .
C33 C 0.8273(12) 0.8025(9) 0.5533(6) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.801061 0.873008 0.539796 0.061 Uiso 1 1 calc R . . . .
C34 C 0.7923(9) 0.7966(7) 0.6986(6) 0.029(3) Uani 1 1 d . . . . .
C35 C 0.7631(9) 0.7376(7) 0.7700(6) 0.027(3) Uani 1 1 d . . . . .
H35 H 0.762741 0.667399 0.773075 0.032 Uiso 1 1 calc R . . . .
C36 C 0.7345(8) 0.7827(6) 0.8364(5) 0.024(3) Uani 1 1 d . . . . .
H36 H 0.717408 0.742482 0.885800 0.028 Uiso 1 1 calc R . . . .
C37 C 0.7304(9) 0.8856(7) 0.8324(6) 0.030(3) Uani 1 1 d . . . . .
C38 C 0.7581(10) 0.9443(7) 0.7612(6) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.755236 1.015037 0.759112 0.045 Uiso 1 1 calc R . . . .
C39 C 0.7897(10) 0.9023(7) 0.6938(6) 0.036(3) Uani 1 1 d . . . . .
H39 H 0.809536 0.942788 0.644758 0.044 Uiso 1 1 calc R . . . .
C40 C 0.4468(10) 0.6630(7) 0.6064(6) 0.032(3) Uani 1 1 d . . . . .
H40 H 0.379770 0.642366 0.632340 0.038 Uiso 1 1 calc R . . . .
C41 C 0.6053(12) 0.6685(9) 0.5294(7) 0.056(5) Uani 1 1 d . . . . .
H41 H 0.671261 0.653487 0.489379 0.068 Uiso 1 1 calc R . . . .
C42 C 0.5810(12) 0.7406(9) 0.5784(7) 0.059(5) Uani 1 1 d . . . . .
H42 H 0.626142 0.783934 0.579087 0.071 Uiso 1 1 calc R . . . .
C43 C 0.4173(9) 0.7984(7) 0.6877(5) 0.028(3) Uani 1 1 d . . . . .
C44 C 0.3263(9) 0.7695(7) 0.7423(6) 0.037(3) Uani 1 1 d . . . . .
H44 H 0.305551 0.709330 0.738924 0.044 Uiso 1 1 calc R . . . .
C45 C 0.2650(9) 0.8282(7) 0.8020(6) 0.032(3) Uani 1 1 d . . . . .
H45 H 0.201754 0.809391 0.838871 0.038 Uiso 1 1 calc R . . . .
C46 C 0.2982(9) 0.9141(7) 0.8064(6) 0.028(3) Uani 1 1 d . . . . .
C47 C 0.3878(11) 0.9435(8) 0.7521(6) 0.048(4) Uani 1 1 d . . . . .
H47 H 0.408444 1.004026 0.754808 0.058 Uiso 1 1 calc R . . . .
C48 C 0.4478(10) 0.8841(8) 0.6933(7) 0.043(4) Uani 1 1 d . . . . .
H48 H 0.510920 0.903306 0.656513 0.052 Uiso 1 1 calc R . . . .
Co1 Co 1.000000 0.500000 0.500000 0.0242(5) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0243(6) Uani 1 2 d S T P . .
Fe1 Fe 0.72102(13) 0.29195(10) 0.68203(8) 0.0252(4) Uani 1 1 d D U . . .
C1 C 0.795(3) 0.180(2) 0.623(2) 0.029(4) Uani 0.60(9) 1 d D U . A 1
N1 N 0.843(4) 0.1149(15) 0.5842(15) 0.034(6) Uani 0.60(9) 1 d D U . A 1
Fe2 Fe 0.84785(12) 0.52161(10) 0.27335(8) 0.0226(4) Uani 1 1 d . . . . .
I1 I 0.69514(6) 0.94733(5) 0.93689(4) 0.0337(3) Uani 1 1 d . . . . .
I2 I 0.20886(6) 1.00050(4) 0.89860(4) 0.0306(3) Uani 1 1 d . . . . .
N2 N 0.5992(8) 0.3951(6) 0.5616(5) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.8931(8) 0.4099(6) 0.5723(5) 0.034(3) Uani 1 1 d . . . . .
N4 N 0.7934(8) 0.7574(6) 0.2541(5) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.9256(8) 0.5304(6) 0.4112(5) 0.025(2) Uani 1 1 d . . . . .
N6 N 0.6328(7) 0.5208(6) 0.4038(4) 0.024(2) Uani 1 1 d . . . . .
N7 N 0.9033(8) 0.6350(6) 0.5475(5) 0.034(3) Uani 1 1 d . . . . .
N8 N 0.5193(8) 0.6219(6) 0.5474(4) 0.028(2) Uani 1 1 d . . . . .
N9 N 0.8264(8) 0.7518(6) 0.6269(5) 0.030(2) Uani 1 1 d . . . . .
N10 N 0.4776(8) 0.7374(6) 0.6263(5) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.6199(8) 0.3480(6) 0.9842(5) 0.030(2) Uani 1 1 d . . . . .
N12 N 0.5903(7) 0.2822(6) 0.9506(4) 0.023(2) Uani 1 1 d . . . . .
N13 N 0.5638(7) 0.2376(5) 0.8307(5) 0.026(2) Uani 1 1 d . . . . .
N14 N 0.5995(8) 0.2286(6) 0.7510(5) 0.028(2) Uani 1 1 d . . . . .
N15 N 0.7482(7) 0.2341(5) 0.8357(5) 0.026(2) Uani 1 1 d . . . . .
N16 N 0.8015(7) 0.2315(6) 0.7582(5) 0.031(3) Uani 1 1 d . . . . .
N17 N 0.6219(7) 0.3997(5) 0.8210(4) 0.022(2) Uani 1 1 d . . . . .
N18 N 0.6559(7) 0.4118(5) 0.7413(5) 0.026(2) Uani 1 1 d . . . . .
N19 N 0.9810(7) 0.2191(6) 0.0895(5) 0.030(3) Uani 1 1 d . . . . .
N20 N 1.0095(7) 0.3113(5) 0.0797(4) 0.022(2) Uani 1 1 d . . . . .
N21 N 1.0325(7) 0.4516(5) 0.1425(4) 0.023(2) Uani 1 1 d . . . . .
N22 N 0.9906(7) 0.5214(5) 0.1963(4) 0.021(2) Uani 1 1 d . . . . .
N23 N 0.9383(7) 0.3148(5) 0.2281(5) 0.025(2) Uani 1 1 d . . . . .
N24 N 0.8855(7) 0.3712(6) 0.2898(4) 0.026(2) Uani 1 1 d . . . . .
N25 N 0.8488(7) 0.4414(6) 0.1380(5) 0.023(2) Uani 1 1 d . . . . .
N26 N 0.7910(7) 0.5103(5) 0.1902(4) 0.022(2) Uani 1 1 d . . . . .
C1A C 0.773(5) 0.183(3) 0.618(3) 0.029(5) Uani 0.40(9) 1 d D U . A 2
N1A N 0.802(5) 0.123(3) 0.575(2) 0.037(7) Uani 0.40(9) 1 d D U . A 2
C50 C 0.766(4) -0.066(4) 0.375(3) 0.166(11) Uani 0.56(2) 1 d D U . B 1
H50A H 0.758454 -0.007540 0.335372 0.249 Uiso 0.56(2) 1 d R . . B 1
H50B H 0.835204 -0.112730 0.356642 0.249 Uiso 0.56(2) 1 d R . . B 1
H50C H 0.762534 -0.043050 0.423222 0.249 Uiso 0.56(2) 1 d R . . B 1
O3 O 0.685(3) -0.124(2) 0.3850(19) 0.176(12) Uani 0.56(2) 1 d D U . B 1
H3 H 0.696552 -0.173640 0.360706 0.263 Uiso 0.56(2) 1 d R . . B 1
C50A C 0.860(6) -0.127(4) 0.332(3) 0.153(13) Uani 0.44(2) 1 d D U . B 2
H50D H 0.922519 -0.137299 0.285621 0.229 Uiso 0.44(2) 1 calc GR . . B 2
H50E H 0.793570 -0.121401 0.317693 0.229 Uiso 0.44(2) 1 calc GR . . B 2
H50F H 0.866207 -0.184316 0.372490 0.229 Uiso 0.44(2) 1 calc GR . . B 2
O3A O 0.855(4) -0.035(3) 0.359(2) 0.173(12) Uani 0.44(2) 1 d D U . B 2
H3A H 0.892152 -0.043655 0.390135 0.260 Uiso 0.44(2) 1 d R . . B 2
C49A C 0.607(4) 0.109(2) 0.519(2) 0.146(10) Uani 0.612(16) 1 d D U . C -2
H49A H 0.541095 0.154062 0.545182 0.219 Uiso 0.612(16) 1 d R . . C -2
H49B H 0.597375 0.090052 0.472992 0.219 Uiso 0.612(16) 1 d R . . C -2
H49C H 0.668025 0.143372 0.502681 0.219 Uiso 0.612(16) 1 d R . . C -2
O2A O 0.623(2) 0.0197(18) 0.5732(15) 0.143(8) Uani 0.612(16) 1 d D U . C -2
H2A H 0.668126 0.020589 0.595552 0.215 Uiso 0.612(16) 1 d R . . C -2
C49 C 0.514(5) 0.050(4) 0.531(4) 0.149(10) Uani 0.388(16) 1 d D U . C -1
H49D H 0.469805 0.013512 0.577121 0.224 Uiso 0.388(16) 1 d R . . C -1
H49E H 0.469485 0.088042 0.497711 0.224 Uiso 0.388(16) 1 d R . . C -1
H49F H 0.543565 0.097762 0.547971 0.224 Uiso 0.388(16) 1 d R . . C -1
O2 O 0.605(4) -0.025(3) 0.497(3) 0.144(9) Uani 0.388(16) 1 d D U . C -1
H2 H 0.606277 -0.010998 0.450172 0.216 Uiso 0.388(16) 1 d R . . C -1
O1 O 0.9466(17) -0.0037(11) 0.4625(9) 0.063(6) Uani 0.5 1 d . . . D -1
H1A H 0.924283 0.032891 0.500617 0.094 Uiso 0.5 1 d R . . D -1
H1B H 1.015743 -0.027959 0.453337 0.094 Uiso 0.5 1 d R . . D -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
B1 N12 1.526(13) . ?
B1 N13 1.529(16) . ?
B1 N15 1.527(15) . ?
B1 N17 1.566(13) . ?
B2 N20 1.538(11) . ?
B2 N21 1.547(14) . ?
B2 N23 1.556(13) . ?
B2 N25 1.547(16) . ?
C2 Fe1 1.921(14) . ?
C2 N2 1.158(15) . ?
C3 Fe1 1.911(10) . ?
C3 N3 1.168(12) . ?
C4 Fe2 1.940(10) . ?
C4 N4 1.151(12) . ?
C5 Fe2 1.883(12) . ?
C5 N5 1.182(14) . ?
C6 Fe2 1.907(10) . ?
C6 N6 1.174(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(13) . ?
C7 N11 1.323(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(15) . ?
C9 H9 0.9500 . ?
C9 N12 1.348(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(16) . ?
C10 N13 1.352(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(13) . ?
C12 H12 0.9500 . ?
C12 N14 1.327(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(14) . ?
C13 N15 1.382(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(17) . ?
C15 H15 0.9500 . ?
C15 N16 1.340(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(14) . ?
C16 N17 1.344(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(12) . ?
C18 H18 0.9500 . ?
C18 N18 1.338(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(13) . ?
C19 N20 1.364(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(13) . ?
C21 H21 0.9500 . ?
C21 N19 1.342(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(13) . ?
C22 N21 1.355(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(12) . ?
C24 H24 0.9500 . ?
C24 N22 1.334(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(14) . ?
C25 N23 1.354(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(13) . ?
C27 H27 0.9500 . ?
C27 N24 1.349(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(15) . ?
C28 N25 1.322(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.410(14) . ?
C30 H30 0.9500 . ?
C30 N26 1.339(15) . ?
C31 H31 0.9500 . ?
C31 N7 1.313(12) . ?
C31 N9 1.369(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(14) . ?
C32 N7 1.404(15) . ?
C33 H33 0.9500 . ?
C33 N9 1.383(15) . ?
C34 C35 1.384(13) . ?
C34 C39 1.421(13) . ?
C34 N9 1.448(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(12) . ?
C37 C38 1.377(14) . ?
C37 I1 2.111(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(14) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 N8 1.306(12) . ?
C40 N10 1.339(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(14) . ?
C41 N8 1.368(15) . ?
C42 H42 0.9500 . ?
C42 N10 1.379(15) . ?
C43 C44 1.385(13) . ?
C43 C48 1.366(13) . ?
C43 N10 1.433(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(14) . ?
C46 C47 1.373(14) . ?
C46 I2 2.107(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(13) . ?
C48 H48 0.9500 . ?
Co1 N3 2.073(8) . ?
Co1 N3 2.073(9) 2_766 ?
Co1 N5 2.096(10) . ?
Co1 N5 2.096(10) 2_766 ?
Co1 N7 2.129(8) 2_766 ?
Co1 N7 2.129(8) . ?
Co2 N2 2.111(12) 2_666 ?
Co2 N2 2.111(12) . ?
Co2 N6 2.083(8) 2_666 ?
Co2 N6 2.083(8) . ?
Co2 N8 2.130(8) 2_666 ?
Co2 N8 2.130(8) . ?
Fe1 C1 1.921(11) . ?
Fe1 N14 1.976(8) . ?
Fe1 N16 1.964(11) . ?
Fe1 N18 1.998(8) . ?
Fe1 C1A 1.921(12) . ?
C1 N1 1.173(14) . ?
Fe2 N22 1.966(8) . ?
Fe2 N24 1.972(7) . ?
Fe2 N26 1.960(10) . ?
N11 N12 1.380(12) . ?
N13 N14 1.402(11) . ?
N15 N16 1.367(10) . ?
N17 N18 1.370(11) . ?
N19 N20 1.368(10) . ?
N21 N22 1.393(9) . ?
N23 N24 1.387(9) . ?
N25 N26 1.381(9) . ?
C1A N1A 1.173(15) . ?
C50 H50A 0.9799 . ?
C50 H50B 0.9802 . ?
C50 H50C 0.9798 . ?
C50 O3 1.434(10) . ?
O3 H3 0.8399 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C50A O3A 1.423(10) . ?
O3A H3A 0.8401 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9799 . ?
C49A O2A 1.424(10) . ?
O2A H2A 0.8402 . ?
C49 H49D 0.9797 . ?
C49 H49E 0.9799 . ?
C49 H49F 0.9800 . ?
C49 O2 1.430(10) . ?
O2 H2 0.8399 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8702 . ?

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
N12 B1 N13 112.9(8) . . ?
N12 B1 N15 110.1(10) . . ?
N12 B1 N17 111.7(7) . . ?
N13 B1 N17 106.5(10) . . ?
N15 B1 N13 108.7(7) . . ?
N15 B1 N17 106.7(8) . . ?
N20 B2 N21 111.6(7) . . ?
N20 B2 N23 112.9(7) . . ?
N20 B2 N25 108.2(9) . . ?
N21 B2 N23 107.4(9) . . ?
N21 B2 N25 109.3(7) . . ?
N25 B2 N23 107.4(7) . . ?
N2 C2 Fe1 174.7(9) . . ?
N3 C3 Fe1 175.8(9) . . ?
N4 C4 Fe2 178.1(11) . . ?
N5 C5 Fe2 175.6(8) . . ?
N6 C6 Fe2 175.9(10) . . ?
C8 C7 H7 122.8 . . ?
N11 C7 H7 122.8 . . ?
N11 C7 C8 114.4(10) . . ?
C7 C8 H8 128.5 . . ?
C9 C8 C7 103.1(9) . . ?
C9 C8 H8 128.5 . . ?
C8 C9 H9 125.9 . . ?
N12 C9 C8 108.1(9) . . ?
N12 C9 H9 125.9 . . ?
C11 C10 H10 124.8 . . ?
N13 C10 H10 124.8 . . ?
N13 C10 C11 110.4(8) . . ?
C10 C11 H11 127.8 . . ?
C10 C11 C12 104.5(10) . . ?
C12 C11 H11 127.8 . . ?
C11 C12 H12 124.4 . . ?
N14 C12 C11 111.2(10) . . ?
N14 C12 H12 124.4 . . ?
C14 C13 H13 125.9 . . ?
N15 C13 H13 125.9 . . ?
N15 C13 C14 108.1(10) . . ?
C13 C14 H14 127.5 . . ?
C13 C14 C15 105.0(12) . . ?
C15 C14 H14 127.5 . . ?
C14 C15 H15 124.4 . . ?
N16 C15 C14 111.2(9) . . ?
N16 C15 H15 124.4 . . ?
C17 C16 H16 125.3 . . ?
N17 C16 H16 125.3 . . ?
N17 C16 C17 109.4(8) . . ?
C16 C17 H17 127.7 . . ?
C16 C17 C18 104.7(8) . . ?
C18 C17 H17 127.7 . . ?
C17 C18 H18 125.1 . . ?
N18 C18 C17 109.9(9) . . ?
N18 C18 H18 125.1 . . ?
C20 C19 H19 125.9 . . ?
C20 C19 N20 108.1(8) . . ?
N20 C19 H19 125.9 . . ?
C19 C20 H20 127.8 . . ?
C19 C20 C21 104.3(8) . . ?
C21 C20 H20 127.8 . . ?
C20 C21 H21 123.5 . . ?
N19 C21 C20 112.9(8) . . ?
N19 C21 H21 123.5 . . ?
C23 C22 H22 125.8 . . ?
N21 C22 H22 125.8 . . ?
N21 C22 C23 108.3(7) . . ?
C22 C23 H23 126.9 . . ?
C22 C23 C24 106.2(9) . . ?
C24 C23 H23 126.9 . . ?
C23 C24 H24 124.7 . . ?
N22 C24 C23 110.6(8) . . ?
N22 C24 H24 124.7 . . ?
C26 C25 H25 125.3 . . ?
N23 C25 H25 125.3 . . ?
N23 C25 C26 109.4(8) . . ?
C25 C26 H26 127.6 . . ?
C25 C26 C27 104.7(9) . . ?
C27 C26 H26 127.6 . . ?
C26 C27 H27 124.5 . . ?
N24 C27 C26 110.9(8) . . ?
N24 C27 H27 124.5 . . ?
C29 C28 H28 125.8 . . ?
N25 C28 H28 125.8 . . ?
N25 C28 C29 108.5(8) . . ?
C28 C29 H29 127.5 . . ?
C28 C29 C30 105.0(11) . . ?
C30 C29 H29 127.5 . . ?
C29 C30 H30 125.0 . . ?
N26 C30 C29 110.1(9) . . ?
N26 C30 H30 125.0 . . ?
N7 C31 H31 124.9 . . ?
N7 C31 N9 110.3(9) . . ?
N9 C31 H31 124.9 . . ?
C33 C32 H32 125.5 . . ?
C33 C32 N7 109.0(10) . . ?
N7 C32 H32 125.5 . . ?
C32 C33 H33 127.3 . . ?
C32 C33 N9 105.3(10) . . ?
N9 C33 H33 127.3 . . ?
C35 C34 C39 120.8(9) . . ?
C35 C34 N9 120.7(8) . . ?
C39 C34 N9 118.5(9) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(9) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(9) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 I1 118.7(7) . . ?
C38 C37 C36 120.2(9) . . ?
C38 C37 I1 120.9(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(9) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 H39 120.8 . . ?
C38 C39 C34 118.5(9) . . ?
C38 C39 H39 120.8 . . ?
N8 C40 H40 123.8 . . ?
N8 C40 N10 112.4(10) . . ?
N10 C40 H40 123.8 . . ?
C42 C41 H41 125.5 . . ?
N8 C41 H41 125.5 . . ?
N8 C41 C42 109.0(10) . . ?
C41 C42 H42 127.0 . . ?
C41 C42 N10 106.0(11) . . ?
N10 C42 H42 127.0 . . ?
C44 C43 N10 119.2(8) . . ?
C48 C43 C44 119.6(8) . . ?
C48 C43 N10 121.2(8) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(9) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.6(9) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 I2 118.8(7) . . ?
C47 C46 C45 121.1(9) . . ?
C47 C46 I2 120.1(7) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(10) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 120.7(10) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
N3 Co1 N3 180.0(5) 2_766 . ?
N3 Co1 N5 86.8(4) . 2_766 ?
N3 Co1 N5 93.2(4) . . ?
N3 Co1 N5 93.2(4) 2_766 2_766 ?
N3 Co1 N5 86.8(4) 2_766 . ?
N3 Co1 N7 92.9(3) . . ?
N3 Co1 N7 87.1(3) 2_766 . ?
N3 Co1 N7 92.9(3) 2_766 2_766 ?
N3 Co1 N7 87.1(3) . 2_766 ?
N5 Co1 N5 180.0 2_766 . ?
N5 Co1 N7 91.1(4) . . ?
N5 Co1 N7 91.1(4) 2_766 2_766 ?
N5 Co1 N7 88.9(4) 2_766 . ?
N5 Co1 N7 88.9(4) . 2_766 ?
N7 Co1 N7 180.0(3) . 2_766 ?
N2 Co2 N2 180.0(4) 2_666 . ?
N2 Co2 N8 89.9(3) . . ?
N2 Co2 N8 90.1(3) 2_666 . ?
N2 Co2 N8 89.9(3) 2_666 2_666 ?
N2 Co2 N8 90.1(3) . 2_666 ?
N6 Co2 N2 91.6(3) . . ?
N6 Co2 N2 91.6(3) 2_666 2_666 ?
N6 Co2 N2 88.4(3) . 2_666 ?
N6 Co2 N2 88.4(3) 2_666 . ?
N6 Co2 N6 180.0(4) . 2_666 ?
N6 Co2 N8 89.7(3) 2_666 . ?
N6 Co2 N8 89.7(3) . 2_666 ?
N6 Co2 N8 90.3(3) . . ?
N6 Co2 N8 90.3(3) 2_666 2_666 ?
N8 Co2 N8 180.0 2_666 . ?
C2 Fe1 N14 91.6(4) . . ?
C2 Fe1 N16 179.4(4) . . ?
C2 Fe1 N18 91.3(4) . . ?
C2 Fe1 C1A 83(2) . . ?
C3 Fe1 C2 85.2(5) . . ?
C3 Fe1 C1 86.0(12) . . ?
C3 Fe1 N14 175.8(4) . . ?
C3 Fe1 N16 94.4(4) . . ?
C3 Fe1 N18 90.0(3) . . ?
C3 Fe1 C1A 90.3(18) . . ?
C1 Fe1 C2 90.8(14) . . ?
C1 Fe1 N14 96.7(11) . . ?
C1 Fe1 N16 89.6(13) . . ?
C1 Fe1 N18 175.3(12) . . ?
N14 Fe1 N18 87.4(3) . . ?
N16 Fe1 N14 88.7(4) . . ?
N16 Fe1 N18 88.3(4) . . ?
C1A Fe1 N14 92.0(18) . . ?
C1A Fe1 N16 98(2) . . ?
C1A Fe1 N18 174(2) . . ?
N1 C1 Fe1 176(3) . . ?
C4 Fe2 N22 91.5(4) . . ?
C4 Fe2 N24 177.8(4) . . ?
C4 Fe2 N26 94.2(4) . . ?
C5 Fe2 C4 86.4(4) . . ?
C5 Fe2 C6 83.1(4) . . ?
C5 Fe2 N22 93.6(4) . . ?
C5 Fe2 N24 91.4(4) . . ?
C5 Fe2 N26 177.4(4) . . ?
C6 Fe2 C4 87.7(4) . . ?
C6 Fe2 N22 176.6(4) . . ?
C6 Fe2 N24 92.0(3) . . ?
C6 Fe2 N26 94.4(4) . . ?
N22 Fe2 N24 88.7(3) . . ?
N26 Fe2 N22 88.9(3) . . ?
N26 Fe2 N24 87.9(4) . . ?
C2 N2 Co2 164.8(7) . . ?
C3 N3 Co1 177.9(8) . . ?
C5 N5 Co1 167.3(8) . . ?
C6 N6 Co2 173.6(8) . . ?
C31 N7 C32 106.9(8) . . ?
C31 N7 Co1 126.8(8) . . ?
C32 N7 Co1 125.3(7) . . ?
C40 N8 C41 106.0(9) . . ?
C40 N8 Co2 123.3(7) . . ?
C41 N8 Co2 130.5(7) . . ?
C31 N9 C33 108.4(8) . . ?
C31 N9 C34 124.1(9) . . ?
C33 N9 C34 127.1(8) . . ?
C40 N10 C42 106.4(8) . . ?
C40 N10 C43 126.8(9) . . ?
C42 N10 C43 126.7(9) . . ?
C7 N11 N12 102.7(8) . . ?
C9 N12 B1 128.3(8) . . ?
C9 N12 N11 111.5(8) . . ?
N11 N12 B1 118.3(7) . . ?
C10 N13 B1 134.8(8) . . ?
C10 N13 N14 106.9(9) . . ?
N14 N13 B1 117.6(7) . . ?
C12 N14 Fe1 131.8(7) . . ?
C12 N14 N13 106.9(8) . . ?
N13 N14 Fe1 119.7(7) . . ?
C13 N15 B1 130.6(8) . . ?
N16 N15 B1 120.4(9) . . ?
N16 N15 C13 108.8(8) . . ?
C15 N16 Fe1 134.3(7) . . ?
C15 N16 N15 106.9(10) . . ?
N15 N16 Fe1 118.8(7) . . ?
C16 N17 B1 135.3(7) . . ?
C16 N17 N18 108.4(7) . . ?
N18 N17 B1 116.0(7) . . ?
C18 N18 Fe1 130.9(7) . . ?
C18 N18 N17 107.6(7) . . ?
N17 N18 Fe1 121.4(5) . . ?
C21 N19 N20 103.7(7) . . ?
C19 N20 B2 127.7(7) . . ?
C19 N20 N19 111.0(7) . . ?
N19 N20 B2 118.9(7) . . ?
C22 N21 B2 134.4(7) . . ?
C22 N21 N22 109.2(8) . . ?
N22 N21 B2 116.2(7) . . ?
C24 N22 Fe2 133.3(6) . . ?
C24 N22 N21 105.7(7) . . ?
N21 N22 Fe2 120.7(6) . . ?
C25 N23 B2 135.9(7) . . ?
C25 N23 N24 108.9(8) . . ?
N24 N23 B2 115.2(7) . . ?
C27 N24 Fe2 132.0(6) . . ?
C27 N24 N23 106.1(7) . . ?
N23 N24 Fe2 121.6(6) . . ?
C28 N25 B2 130.9(8) . . ?
C28 N25 N26 111.0(9) . . ?
N26 N25 B2 118.1(9) . . ?
C30 N26 Fe2 134.8(6) . . ?
C30 N26 N25 105.5(9) . . ?
N25 N26 Fe2 119.6(7) . . ?
N1A C1A Fe1 174(4) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O3 C50 H50A 109.2 . . ?
O3 C50 H50B 105.3 . . ?
O3 C50 H50C 113.8 . . ?
C50 O3 H3 122.8 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O3A C50A H50D 109.5 . . ?
O3A C50A H50E 109.5 . . ?
O3A C50A H50F 109.5 . . ?
C50A O3A H3A 112.9 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
O2A C49A H49A 106.9 . . ?
O2A C49A H49B 110.0 . . ?
O2A C49A H49C 111.5 . . ?
C49A O2A H2A 112.9 . . ?
H49D C49 H49E 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.4 . . ?
O2 C49 H49D 106.3 . . ?
O2 C49 H49E 116.3 . . ?
O2 C49 H49F 105.7 . . ?
C49 O2 H2 100.8 . . ?
H1A O1 H1B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 N4 0.84 2.20 2.93(3) 144.9 1_545 yes

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
B1 N13 N14 C12 -173.4(9) . . . . ?
B1 N13 N14 Fe1 -6.4(11) . . . . ?
B1 N15 N16 C15 177.6(8) . . . . ?
B1 N15 N16 Fe1 -2.5(11) . . . . ?
B1 N17 N18 C18 175.3(10) . . . . ?
B1 N17 N18 Fe1 -4.3(13) . . . . ?
B2 N21 N22 C24 176.4(9) . . . . ?
B2 N21 N22 Fe2 1.7(12) . . . . ?
B2 N23 N24 C27 -177.4(10) . . . . ?
B2 N23 N24 Fe2 -3.1(13) . . . . ?
B2 N25 N26 C30 -179.2(8) . . . . ?
B2 N25 N26 Fe2 -2.2(10) . . . . ?
C7 C8 C9 N12 -4.1(12) . . . . ?
C7 N11 N12 B1 -166.9(9) . . . . ?
C7 N11 N12 C9 -1.2(11) . . . . ?
C8 C7 N11 N12 -1.6(12) . . . . ?
C8 C9 N12 B1 167.4(11) . . . . ?
C8 C9 N12 N11 3.5(12) . . . . ?
C10 C11 C12 N14 -0.1(12) . . . . ?
C10 N13 N14 C12 -2.1(11) . . . . ?
C10 N13 N14 Fe1 165.0(6) . . . . ?
C11 C10 N13 B1 171.3(10) . . . . ?
C11 C10 N13 N14 2.0(11) . . . . ?
C11 C12 N14 Fe1 -163.5(7) . . . . ?
C11 C12 N14 N13 1.4(12) . . . . ?
C13 C14 C15 N16 0.3(12) . . . . ?
C13 N15 N16 C15 0.8(10) . . . . ?
C13 N15 N16 Fe1 -179.3(6) . . . . ?
C14 C13 N15 B1 -177.0(9) . . . . ?
C14 C13 N15 N16 -0.7(11) . . . . ?
C14 C15 N16 Fe1 179.4(7) . . . . ?
C14 C15 N16 N15 -0.7(12) . . . . ?
C16 C17 C18 N18 -0.9(14) . . . . ?
C16 N17 N18 C18 1.0(12) . . . . ?
C16 N17 N18 Fe1 -178.6(7) . . . . ?
C17 C16 N17 B1 -174.3(12) . . . . ?
C17 C16 N17 N18 -1.6(13) . . . . ?
C17 C18 N18 Fe1 179.5(8) . . . . ?
C17 C18 N18 N17 0.0(13) . . . . ?
C19 C20 C21 N19 -1.2(14) . . . . ?
C20 C19 N20 B2 -161.7(11) . . . . ?
C20 C19 N20 N19 0.2(13) . . . . ?
C20 C21 N19 N20 1.3(13) . . . . ?
C21 N19 N20 B2 162.8(10) . . . . ?
C21 N19 N20 C19 -0.9(12) . . . . ?
C22 C23 C24 N22 -1.1(13) . . . . ?
C22 N21 N22 C24 0.4(11) . . . . ?
C22 N21 N22 Fe2 -174.3(7) . . . . ?
C23 C22 N21 B2 -176.1(11) . . . . ?
C23 C22 N21 N22 -1.1(11) . . . . ?
C23 C24 N22 Fe2 174.1(8) . . . . ?
C23 C24 N22 N21 0.5(12) . . . . ?
C25 C26 C27 N24 -0.6(14) . . . . ?
C25 N23 N24 C27 0.1(13) . . . . ?
C25 N23 N24 Fe2 174.4(8) . . . . ?
C26 C25 N23 B2 176.3(12) . . . . ?
C26 C25 N23 N24 -0.5(13) . . . . ?
C26 C27 N24 Fe2 -173.1(8) . . . . ?
C26 C27 N24 N23 0.3(13) . . . . ?
C28 C29 C30 N26 0.1(11) . . . . ?
C28 N25 N26 C30 0.2(9) . . . . ?
C28 N25 N26 Fe2 177.2(6) . . . . ?
C29 C28 N25 B2 179.2(8) . . . . ?
C29 C28 N25 N26 -0.1(10) . . . . ?
C29 C30 N26 Fe2 -176.5(6) . . . . ?
C29 C30 N26 N25 -0.2(10) . . . . ?
C32 C33 N9 C31 2.6(15) . . . . ?
C32 C33 N9 C34 175.3(11) . . . . ?
C33 C32 N7 C31 -0.7(15) . . . . ?
C33 C32 N7 Co1 -170.0(9) . . . . ?
C34 C35 C36 C37 2.8(18) . . . . ?
C35 C34 C39 C38 0.2(19) . . . . ?
C35 C34 N9 C31 -28.9(18) . . . . ?
C35 C34 N9 C33 159.4(13) . . . . ?
C35 C36 C37 C38 -2.0(18) . . . . ?
C35 C36 C37 I1 -176.3(9) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C34 1(2) . . . . ?
C39 C34 C35 C36 -1.9(19) . . . . ?
C39 C34 N9 C31 151.0(11) . . . . ?
C39 C34 N9 C33 -20.7(19) . . . . ?
C41 C42 N10 C40 2.2(15) . . . . ?
C41 C42 N10 C43 179.4(12) . . . . ?
C42 C41 N8 C40 -1.4(16) . . . . ?
C42 C41 N8 Co2 -177.5(10) . . . . ?
C43 C44 C45 C46 -1.3(19) . . . . ?
C44 C43 C48 C47 -1(2) . . . . ?
C44 C43 N10 C40 12.3(18) . . . . ?
C44 C43 N10 C42 -164.4(13) . . . . ?
C44 C45 C46 C47 1.9(19) . . . . ?
C44 C45 C46 I2 -178.1(9) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C46 C47 C48 C43 2(2) . . . . ?
C48 C43 C44 C45 0.9(19) . . . . ?
C48 C43 N10 C40 -167.6(12) . . . . ?
C48 C43 N10 C42 16(2) . . . . ?
I1 C37 C38 C39 174.4(10) . . . . ?
I2 C46 C47 C48 177.9(11) . . . . ?
N7 C31 N9 C33 -3.1(14) . . . . ?
N7 C31 N9 C34 -176.2(10) . . . . ?
N7 C32 C33 N9 -1.2(16) . . . . ?
N8 C40 N10 C42 -3.2(15) . . . . ?
N8 C40 N10 C43 179.6(10) . . . . ?
N8 C41 C42 N10 -0.5(17) . . . . ?
N9 C31 N7 C32 2.3(13) . . . . ?
N9 C31 N7 Co1 171.5(7) . . . . ?
N9 C34 C35 C36 178.0(11) . . . . ?
N9 C34 C39 C38 -179.7(12) . . . . ?
N10 C40 N8 C41 2.9(15) . . . . ?
N10 C40 N8 Co2 179.3(8) . . . . ?
N10 C43 C44 C45 -179.0(12) . . . . ?
N10 C43 C48 C47 178.8(13) . . . . ?
N11 C7 C8 C9 3.6(13) . . . . ?
N12 B1 N13 C10 17.9(16) . . . . ?
N12 B1 N13 N14 -173.8(8) . . . . ?
N12 B1 N15 C13 -2.1(13) . . . . ?
N12 B1 N15 N16 -178.1(7) . . . . ?
N12 B1 N17 C16 -8.1(18) . . . . ?
N12 B1 N17 N18 179.6(9) . . . . ?
N13 B1 N12 C9 35.7(15) . . . . ?
N13 B1 N12 N11 -161.4(9) . . . . ?
N13 B1 N15 C13 -126.2(11) . . . . ?
N13 B1 N15 N16 57.7(11) . . . . ?
N13 B1 N17 C16 115.5(13) . . . . ?
N13 B1 N17 N18 -56.7(11) . . . . ?
N13 C10 C11 C12 -1.2(12) . . . . ?
N15 B1 N12 C9 -86.0(13) . . . . ?
N15 B1 N12 N11 77.0(10) . . . . ?
N15 B1 N13 C10 140.3(11) . . . . ?
N15 B1 N13 N14 -51.3(11) . . . . ?
N15 B1 N17 C16 -128.5(12) . . . . ?
N15 B1 N17 N18 59.2(12) . . . . ?
N15 C13 C14 C15 0.2(11) . . . . ?
N17 B1 N12 C9 155.6(10) . . . . ?
N17 B1 N12 N11 -41.4(14) . . . . ?
N17 B1 N13 C10 -105.0(12) . . . . ?
N17 B1 N13 N14 63.3(10) . . . . ?
N17 B1 N15 C13 119.2(10) . . . . ?
N17 B1 N15 N16 -56.8(11) . . . . ?
N17 C16 C17 C18 1.5(14) . . . . ?
N20 B2 N21 C22 -10.2(16) . . . . ?
N20 B2 N21 N22 175.1(8) . . . . ?
N20 B2 N23 C25 7.9(19) . . . . ?
N20 B2 N23 N24 -175.4(9) . . . . ?
N20 B2 N25 C28 3.2(13) . . . . ?
N20 B2 N25 N26 -177.6(7) . . . . ?
N20 C19 C20 C21 0.6(13) . . . . ?
N21 B2 N20 C19 -44.4(15) . . . . ?
N21 B2 N20 N19 154.9(9) . . . . ?
N21 B2 N23 C25 -115.4(13) . . . . ?
N21 B2 N23 N24 61.3(11) . . . . ?
N21 B2 N25 C28 124.9(10) . . . . ?
N21 B2 N25 N26 -55.9(9) . . . . ?
N21 C22 C23 C24 1.3(12) . . . . ?
N23 B2 N20 C19 -165.5(10) . . . . ?
N23 B2 N20 N19 33.9(14) . . . . ?
N23 B2 N21 C22 114.0(11) . . . . ?
N23 B2 N21 N22 -60.7(11) . . . . ?
N23 B2 N25 C28 -118.9(10) . . . . ?
N23 B2 N25 N26 60.3(10) . . . . ?
N23 C25 C26 C27 0.7(14) . . . . ?
N25 B2 N20 C19 75.8(13) . . . . ?
N25 B2 N20 N19 -84.9(10) . . . . ?
N25 B2 N21 C22 -129.8(11) . . . . ?
N25 B2 N21 N22 55.5(11) . . . . ?
N25 B2 N23 C25 127.2(13) . . . . ?
N25 B2 N23 N24 -56.2(12) . . . . ?
N25 C28 C29 C30 0.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_532
_database_code_depnum_ccdc_archive 'CCDC 2368056'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H76 B4 Co2 Fe4 I4 N52, 4(C H4 O), H2 O'
_chemical_formula_sum            'C100 H94 B4 Co2 Fe4 I4 N52 O5'
_chemical_formula_weight         2996.37
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.3434(10)
_cell_length_b                   13.5380(11)
_cell_length_c                   17.7794(15)
_cell_angle_alpha                78.010(2)
_cell_angle_beta                 70.254(2)
_cell_angle_gamma                76.594(2)
_cell_volume                     2911.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    60.00(10)
_cell_measurement_theta_max      23.337
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.8955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      60.00(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6459
_reflns_number_total             10722
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10722
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.019
_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)+(0.0346P)²+7.5180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3A-C50A = O3-C50
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C32A \\sim C33A \\sim N7 \\sim N9: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C50 \\sim O3A \\sim C50A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C50A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=1-FVAR(1)
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=FVAR(1)
 Sof(O3A)=Sof(H3A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(O3)=Sof(H3)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
 Fixed Sof: O1(0.5) H1A(0.5) H1B(0.5)
5.a Riding coordinates:
 O3(H3), O1(H1A,H1B), O3A(H3A)
5.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C40(H40), C19(H19), C9(H9), C21(H21), C12(H12), C8(H8), C18(H18),
 C11(H11), C16(H16), C45(H45), C30(H30), C7(H7), C29(H29), C44(H44), C13(H13),
 C25(H25), C10(H10), C28(H28), C14(H14), C22(H22), C24(H24), C31(H31), C17(H17),
  C23(H23), C36(H36), C26(H26), C15(H15), C48(H48), C35(H35), C27(H27),
 C47(H47), C39(H39), C38(H38), C41(H41), C42(H42), C32(H32), C33(H33),
 C32A(H32A), C33A(H33A)
5.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C50A(H50D,H50E,H50F)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I1 I 0.21353(4) 1.00232(4) 0.89443(3) 0.02732(16) Uani 1 1 d . . . . .
I2 I 0.69394(4) 0.95688(4) 0.92926(3) 0.03020(17) Uani 1 1 d . . . . .
Co2 Co 1.000000 0.500000 0.500000 0.0174(3) Uani 1 2 d S . P . .
Co1 Co 0.500000 0.500000 0.500000 0.0184(4) Uani 1 2 d S . P B .
Fe1 Fe 0.84302(8) 0.51786(8) 0.28518(6) 0.0180(3) Uani 1 1 d . . . . .
Fe2 Fe 0.71775(8) 0.30322(8) 0.67597(6) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.9328(5) 0.5210(4) 0.4191(4) 0.0188(15) Uani 1 1 d . . . . .
N18 N 0.8827(4) 0.3637(4) 0.2995(3) 0.0183(15) Uani 1 1 d . . . . .
N17 N 0.9362(5) 0.3101(4) 0.2354(4) 0.0172(14) Uani 1 1 d . . . . .
N8 N 0.9081(5) 0.6217(5) 0.5420(3) 0.0192(15) Uani 1 1 d . . . . .
N14 N 0.7883(5) 0.5051(4) 0.1978(3) 0.0166(14) Uani 1 1 d . . . . .
N20 N 0.5836(5) 0.2844(4) 0.9527(4) 0.0189(15) Uani 1 1 d . . . . .
N15 N 1.0292(4) 0.4514(4) 0.1479(3) 0.0176(15) Uani 1 1 d . . . . .
N16 N 0.9888(5) 0.5191(4) 0.2030(3) 0.0177(14) Uani 1 1 d . . . . .
N25 N 0.5568(5) 0.2459(4) 0.8279(4) 0.0214(15) Uani 1 1 d . . . . .
N12 N 1.0081(5) 0.3133(4) 0.0812(4) 0.0190(15) Uani 1 1 d . . . . .
N24 N 0.6597(4) 0.4202(4) 0.7379(4) 0.0177(15) Uani 1 1 d . . . . .
N11 N 0.9815(5) 0.2180(4) 0.0901(4) 0.0213(16) Uani 1 1 d . . . . .
N13 N 0.8462(4) 0.4386(4) 0.1435(3) 0.0158(14) Uani 1 1 d . . . . .
N7 N 0.5109(5) 0.6222(5) 0.5359(4) 0.0236(15) Uani 1 1 d . U . . .
N21 N 0.7437(5) 0.2380(4) 0.8340(4) 0.0198(15) Uani 1 1 d . . . . .
N5 N 0.5878(5) 0.4184(5) 0.5622(4) 0.0211(15) Uani 1 1 d . . . . .
N3 N 0.6254(5) 0.5159(4) 0.4118(4) 0.0205(15) Uani 1 1 d . . . . .
N23 N 0.6201(5) 0.4054(4) 0.8202(4) 0.0200(15) Uani 1 1 d . . . . .
N26 N 0.5929(5) 0.2399(5) 0.7462(4) 0.0240(16) Uani 1 1 d . . . . .
N19 N 0.6160(5) 0.3452(5) 0.9897(4) 0.0225(15) Uani 1 1 d . . . . .
N6 N 1.1014(5) 0.5821(5) 0.4324(4) 0.0219(16) Uani 1 1 d . . . . .
N22 N 0.7952(5) 0.2365(5) 0.7527(4) 0.0253(16) Uani 1 1 d . . . . .
N9 N 0.4683(5) 0.7449(5) 0.6098(4) 0.0271(15) Uani 1 1 d . U . . .
N10 N 0.8269(5) 0.7397(5) 0.6213(4) 0.0262(16) Uani 1 1 d . . . . .
C2 C 0.8989(6) 0.5212(5) 0.3665(4) 0.0172(17) Uani 1 1 d . . . . .
C37 C 0.2990(6) 0.9174(6) 0.7992(4) 0.0222(19) Uani 1 1 d . . . . .
N1 N 0.7884(5) 0.7518(5) 0.2749(4) 0.0285(17) Uani 1 1 d . . . . .
C20 C 0.5446(6) 0.2179(6) 1.0806(4) 0.0207(18) Uani 1 1 d . . . . .
H20 H 0.518585 0.176434 1.130693 0.025 Uiso 1 1 calc R U . . .
C6 C 1.1657(6) 0.6288(6) 0.3931(4) 0.0183(18) Uani 1 1 d . . . . .
C46 C 0.7323(6) 0.8876(6) 0.8257(5) 0.0225(19) Uani 1 1 d . . . . .
C40 C 0.8894(6) 0.6459(6) 0.6141(5) 0.0235(19) Uani 1 1 d . . . . .
H40 H 0.916096 0.603338 0.655384 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5434(6) 0.2062(6) 1.0075(5) 0.025(2) Uani 1 1 d . . . . .
H19 H 0.518571 0.152241 0.996190 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0542(6) 0.3465(6) 0.0017(4) 0.0183(18) Uani 1 1 d . . . . .
H9 H 1.076442 0.411043 -0.019534 0.022 Uiso 1 1 calc R U . . .
C21 C 0.5922(6) 0.3040(6) 1.0667(5) 0.0237(19) Uani 1 1 d . . . . .
H21 H 0.605818 0.329897 1.107382 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6978(6) 0.5453(6) 0.1779(4) 0.0204(18) Uani 1 1 d . . . . .
H12 H 0.641487 0.594868 0.204898 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0633(6) 0.2722(6) -0.0422(5) 0.025(2) Uani 1 1 d . . . . .
H8 H 1.094204 0.272683 -0.098858 0.030 Uiso 1 1 calc R U . . .
O2 O 0.7474(6) 0.8970(5) 0.3788(4) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.755010 0.849068 0.352871 0.096 Uiso 1 1 calc R U . . .
C18 C 0.8756(6) 0.2947(6) 0.3654(5) 0.0221(19) Uani 1 1 d . . . . .
H18 H 0.841123 0.310218 0.418903 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6971(6) 0.5048(5) 0.1120(4) 0.0207(18) Uani 1 1 d . . . . .
H11 H 0.642405 0.520821 0.086140 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9628(6) 0.2104(6) 0.2634(4) 0.0203(18) Uani 1 1 d . . . . .
H16 H 1.001302 0.157830 0.231125 0.024 Uiso 1 1 calc R U . . .
C43 C 0.7922(6) 0.7909(6) 0.6911(5) 0.0216(19) Uani 1 1 d . . . . .
C3 C 0.7081(6) 0.5162(5) 0.3624(5) 0.0195(18) Uani 1 1 d . . . . .
C45 C 0.7464(6) 0.7808(6) 0.8349(4) 0.0210(19) Uani 1 1 d . . . . .
H45 H 0.735997 0.741317 0.886874 0.025 Uiso 1 1 calc R U . . .
C30 C 0.5176(6) 0.2074(5) 0.7288(5) 0.025(2) Uani 1 1 d . . . . .
H30 H 0.522722 0.196469 0.676468 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0167(6) 0.1948(6) 0.0152(5) 0.029(2) Uani 1 1 d . . . . .
H7 H 1.010790 0.132274 0.002117 0.035 Uiso 1 1 calc R U . . .
C1 C 0.8092(6) 0.6639(6) 0.2741(4) 0.0202(18) Uani 1 1 d . . . . .
C29 C 0.4309(6) 0.1916(6) 0.7970(5) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.367637 0.167594 0.800994 0.031 Uiso 1 1 calc R U . . .
C44 C 0.7760(6) 0.7333(6) 0.7662(4) 0.0208(18) Uani 1 1 d . . . . .
H44 H 0.784979 0.660767 0.771368 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6391(6) 0.3726(6) 0.6027(5) 0.0211(19) Uani 1 1 d . . . . .
C13 C 1.1316(6) 0.4656(6) 0.1035(4) 0.0210(18) Uani 1 1 d . . . . .
H13 H 1.177822 0.428333 0.061094 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5814(5) 0.4983(6) 0.8458(5) 0.0224(19) Uani 1 1 d . . . . .
H25 H 0.548727 0.509776 0.900426 0.027 Uiso 1 1 calc R U . . .
C10 C 0.7932(6) 0.4364(6) 0.0927(4) 0.0209(18) Uani 1 1 d . . . . .
H10 H 0.817243 0.395102 0.050602 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4567(6) 0.2186(5) 0.8582(5) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.411983 0.218243 0.912601 0.030 Uiso 1 1 calc R U . . .
C14 C 1.1573(6) 0.5411(6) 0.1293(4) 0.0216(19) Uani 1 1 d . . . . .
H14 H 1.223043 0.567247 0.109131 0.026 Uiso 1 1 calc R U . . .
C22 C 0.8136(6) 0.1930(5) 0.8760(5) 0.025(2) Uani 1 1 d . . . . .
H22 H 0.797455 0.185490 0.932984 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8975(6) 0.1882(6) 0.7473(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.952533 0.175241 0.698269 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4510(6) 0.6558(6) 0.6030(5) 0.0277(19) Uani 1 1 d . U . . .
H31 H 0.399614 0.619598 0.643279 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9252(6) 0.1971(6) 0.3462(5) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.931605 0.135054 0.382241 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9112(6) 0.1601(6) 0.8232(5) 0.028(2) Uani 1 1 d . . . . .
H23 H 0.975276 0.125225 0.835816 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2604(6) 0.8329(6) 0.7938(5) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.196348 0.814106 0.832732 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5970(6) 0.5734(6) 0.7799(4) 0.0209(18) Uani 1 1 d . . . . .
H26 H 0.578342 0.645420 0.780163 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0657(6) 0.5722(6) 0.1922(5) 0.0224(19) Uani 1 1 d . . . . .
H15 H 1.059430 0.624072 0.223038 0.027 Uiso 1 1 calc R U . . .
C48 C 0.7779(7) 0.8965(6) 0.6831(5) 0.033(2) Uani 1 1 d . . . . .
H48 H 0.788504 0.936253 0.631164 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3167(6) 0.7765(6) 0.7309(5) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.290102 0.719633 0.725877 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4114(6) 0.8025(6) 0.6754(5) 0.027(2) Uani 1 1 d . . . . .
C27 C 0.6457(6) 0.5224(6) 0.7124(5) 0.0233(19) Uani 1 1 d . . . . .
H27 H 0.665650 0.554002 0.657747 0.028 Uiso 1 1 calc R U . . .
C47 C 0.7485(7) 0.9435(6) 0.7501(5) 0.031(2) Uani 1 1 d . . . . .
H47 H 0.739038 1.016130 0.744383 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4497(6) 0.8862(6) 0.6815(5) 0.032(2) Uani 1 1 d . . . . .
H39 H 0.514586 0.904041 0.643186 0.039 Uiso 1 1 calc R U . . .
C38 C 0.3934(6) 0.9439(6) 0.7434(5) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.419425 1.001520 0.747640 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7719(7) 0.1939(6) 0.6113(5) 0.040(3) Uani 1 1 d . . . . .
C41 C 0.8549(7) 0.7042(7) 0.5013(5) 0.043(3) Uani 1 1 d . . . . .
H41 H 0.853222 0.708772 0.447709 0.052 Uiso 1 1 calc R U . . .
B1 B 0.9579(7) 0.3749(6) 0.1510(5) 0.019(2) Uani 1 1 d . . . . .
B2 B 0.6244(7) 0.2936(7) 0.8610(5) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.8057(8) 0.7770(7) 0.5498(5) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.764466 0.841695 0.536765 0.061 Uiso 1 1 calc R U . . .
N4 N 0.8021(9) 0.1299(6) 0.5724(5) 0.094(4) Uani 1 1 d . . . . .
C49 C 0.8318(8) 0.9491(8) 0.3430(6) 0.054(3) Uani 1 1 d . . . . .
H49A H 0.865274 0.936446 0.286842 0.081 Uiso 1 1 calc R U . . .
H49B H 0.885444 0.925513 0.372189 0.081 Uiso 1 1 calc R U . . .
H49C H 0.805064 1.022727 0.344344 0.081 Uiso 1 1 calc R U . . .
O3 O 0.651(2) 0.998(2) 0.5142(16) 0.089(6) Uani 0.420(17) 1 d D U P A 1
H3 H 0.680098 0.978314 0.468856 0.134 Uiso 0.420(17) 1 d R U P A 1
C32 C 0.5562(10) 0.7058(10) 0.4859(8) 0.027(3) Uani 0.660(11) 1 d . U P B 1
H32 H 0.597841 0.707330 0.430607 0.032 Uiso 0.660(11) 1 calc R U P B 1
C33 C 0.5305(10) 0.7842(10) 0.5299(8) 0.031(3) Uani 0.660(11) 1 d . U P B 1
H33 H 0.549319 0.850486 0.511944 0.037 Uiso 0.660(11) 1 calc R U P B 1
C32A C 0.602(2) 0.6661(19) 0.5195(15) 0.028(3) Uani 0.340(11) 1 d . U P B 2
H32A H 0.670334 0.647308 0.481710 0.033 Uiso 0.340(11) 1 calc R U P B 2
C33A C 0.5763(19) 0.7375(19) 0.5651(15) 0.026(3) Uani 0.340(11) 1 d . U P B 2
H33A H 0.624300 0.778119 0.567234 0.031 Uiso 0.340(11) 1 calc R U P B 2
O1 O 0.955(2) -0.0332(18) 0.4776(16) 0.183(11) Uani 0.5 1 d . . P . .
H1A H 0.912226 0.011922 0.507936 0.275 Uiso 0.5 1 d R U P . .
H1B H 1.021826 -0.028758 0.469416 0.275 Uiso 0.5 1 d R U P . .
C50 C 0.590(3) 1.100(2) 0.516(2) 0.144(8) Uani 0.420(17) 1 d D U P A 1
H50A H 0.611979 1.139634 0.461998 0.217 Uiso 0.420(17) 1 calc R U P A 1
H50B H 0.604470 1.132401 0.554683 0.217 Uiso 0.420(17) 1 calc R U P A 1
H50C H 0.512930 1.097517 0.531878 0.217 Uiso 0.420(17) 1 calc R U P A 1
O3A O 0.613(2) 0.9842(18) 0.4986(15) 0.151(7) Uani 0.580(17) 1 d D U P A 2
H3A H 0.666696 0.955632 0.464213 0.226 Uiso 0.580(17) 1 d R U P A 2
C50A C 0.659(3) 1.021(3) 0.5471(19) 0.137(8) Uani 0.580(17) 1 d D U P A 2
H50D H 0.694671 1.078352 0.515711 0.205 Uiso 0.580(17) 1 calc R U P A 2
H50E H 0.712229 0.965286 0.564110 0.205 Uiso 0.580(17) 1 calc R U P A 2
H50F H 0.601656 1.043210 0.594813 0.205 Uiso 0.580(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C37 2.094(7) . ?
I2 C46 2.095(7) . ?
Co2 N2 1.881(7) 2_766 ?
Co2 N2 1.881(7) . ?
Co2 N8 1.932(6) . ?
Co2 N8 1.931(6) 2_766 ?
Co2 N6 1.885(6) 2_766 ?
Co2 N6 1.885(6) . ?
Co1 N7 1.944(6) . ?
Co1 N7 1.944(6) 2_666 ?
Co1 N5 1.894(7) . ?
Co1 N5 1.894(7) 2_666 ?
Co1 N3 1.887(6) . ?
Co1 N3 1.887(6) 2_666 ?
Fe1 N18 2.015(6) . ?
Fe1 N14 1.979(6) . ?
Fe1 N16 2.000(6) . ?
Fe1 C2 1.850(8) . ?
Fe1 C3 1.861(8) . ?
Fe1 C1 1.906(8) . ?
Fe2 N24 1.975(6) . ?
Fe2 N26 1.970(6) . ?
Fe2 N22 1.937(7) . ?
Fe2 C6 1.918(8) 2_766 ?
Fe2 C5 1.908(9) . ?
Fe2 C4 1.920(8) . ?
N2 C2 1.167(9) . ?
N18 N17 1.375(7) . ?
N18 C18 1.329(9) . ?
N17 C16 1.347(9) . ?
N17 B1 1.542(10) . ?
N8 C40 1.317(9) . ?
N8 C41 1.385(10) . ?
N14 N13 1.369(7) . ?
N14 C12 1.336(9) . ?
N20 N19 1.371(8) . ?
N20 C19 1.356(9) . ?
N20 B2 1.523(10) . ?
N15 N16 1.369(7) . ?
N15 C13 1.363(8) . ?
N15 B1 1.543(10) . ?
N16 C15 1.327(9) . ?
N25 N26 1.381(8) . ?
N25 C28 1.368(9) . ?
N25 B2 1.536(11) . ?
N12 N11 1.379(8) . ?
N12 C9 1.362(9) . ?
N12 B1 1.514(9) . ?
N24 N23 1.366(8) . ?
N24 C27 1.352(9) . ?
N11 C7 1.334(9) . ?
N13 C10 1.331(9) . ?
N13 B1 1.573(10) . ?
N7 C31 1.296(9) . ?
N7 C32 1.405(13) . ?
N7 C32A 1.39(2) . ?
N21 N22 1.378(8) . ?
N21 C22 1.348(9) . ?
N21 B2 1.552(10) . ?
N5 C5 1.148(9) . ?
N3 C3 1.155(8) . ?
N23 C25 1.355(9) . ?
N23 B2 1.533(10) . ?
N26 C30 1.331(9) . ?
N19 C21 1.326(9) . ?
N6 C6 1.135(8) . ?
N22 C24 1.350(9) . ?
N9 C31 1.316(9) . ?
N9 C34 1.432(9) . ?
N9 C33 1.444(13) . ?
N9 C33A 1.38(2) . ?
N10 C40 1.352(9) . ?
N10 C43 1.434(9) . ?
N10 C42 1.364(10) . ?
C37 C36 1.392(10) . ?
C37 C38 1.384(10) . ?
N1 C1 1.161(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.347(10) . ?
C20 C21 1.393(10) . ?
C46 C45 1.395(9) . ?
C46 C47 1.372(10) . ?
C40 H40 0.9500 . ?
C19 H19 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.357(10) . ?
C21 H21 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.396(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(10) . ?
O2 H2 0.8400 . ?
O2 C49 1.366(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(10) . ?
C43 C44 1.375(10) . ?
C43 C48 1.381(10) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(10) . ?
C7 H7 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.381(11) . ?
C44 H44 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.355(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(10) . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(11) . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(10) . ?
C15 H15 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.365(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(10) . ?
C34 C39 1.383(10) . ?
C27 H27 0.9500 . ?
C47 H47 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.383(10) . ?
C38 H38 0.9500 . ?
C4 N4 1.135(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.347(11) . ?
C42 H42 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O3 H3 0.8401 . ?
O3 C50 1.424(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(15) . ?
C33 H33 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.30(3) . ?
C33A H33A 0.9500 . ?
O1 H1A 0.8695 . ?
O1 H1B 0.8700 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O3A H3A 0.8399 . ?
O3A C50A 1.424(10) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co2 N2 180.0 2_766 . ?
N2 Co2 N8 90.1(2) . . ?
N2 Co2 N8 90.1(2) 2_766 2_766 ?
N2 Co2 N8 89.9(2) 2_766 . ?
N2 Co2 N8 89.9(2) . 2_766 ?
N2 Co2 N6 90.1(3) 2_766 2_766 ?
N2 Co2 N6 89.9(3) . 2_766 ?
N2 Co2 N6 90.1(3) . . ?
N2 Co2 N6 89.9(3) 2_766 . ?
N8 Co2 N8 180.0 2_766 . ?
N6 Co2 N8 91.2(2) 2_766 . ?
N6 Co2 N8 91.2(2) . 2_766 ?
N6 Co2 N8 88.8(2) . . ?
N6 Co2 N8 88.8(2) 2_766 2_766 ?
N6 Co2 N6 180.0 2_766 . ?
N7 Co1 N7 180.0 2_666 . ?
N5 Co1 N7 90.0(3) . . ?
N5 Co1 N7 90.0(3) 2_666 2_666 ?
N5 Co1 N7 90.0(3) 2_666 . ?
N5 Co1 N7 90.0(3) . 2_666 ?
N5 Co1 N5 180.0(3) 2_666 . ?
N3 Co1 N7 90.3(2) 2_666 . ?
N3 Co1 N7 90.3(2) . 2_666 ?
N3 Co1 N7 89.7(2) 2_666 2_666 ?
N3 Co1 N7 89.7(2) . . ?
N3 Co1 N5 90.5(3) 2_666 . ?
N3 Co1 N5 90.5(3) . 2_666 ?
N3 Co1 N5 89.5(3) 2_666 2_666 ?
N3 Co1 N5 89.5(3) . . ?
N3 Co1 N3 180.0 2_666 . ?
N14 Fe1 N18 86.6(2) . . ?
N14 Fe1 N16 87.8(2) . . ?
N16 Fe1 N18 86.8(2) . . ?
C2 Fe1 N18 89.8(3) . . ?
C2 Fe1 N14 176.3(3) . . ?
C2 Fe1 N16 91.0(3) . . ?
C2 Fe1 C3 88.5(3) . . ?
C2 Fe1 C1 87.9(3) . . ?
C3 Fe1 N18 93.0(3) . . ?
C3 Fe1 N14 92.7(3) . . ?
C3 Fe1 N16 179.5(3) . . ?
C3 Fe1 C1 87.6(3) . . ?
C1 Fe1 N18 177.7(3) . . ?
C1 Fe1 N14 95.6(3) . . ?
C1 Fe1 N16 92.6(3) . . ?
N26 Fe2 N24 88.2(2) . . ?
N22 Fe2 N24 88.8(3) . . ?
N22 Fe2 N26 88.6(3) . . ?
C6 Fe2 N24 89.8(3) 2_766 . ?
C6 Fe2 N26 177.1(3) 2_766 . ?
C6 Fe2 N22 93.5(3) 2_766 . ?
C6 Fe2 C4 89.2(3) 2_766 . ?
C5 Fe2 N24 89.3(3) . . ?
C5 Fe2 N26 91.1(3) . . ?
C5 Fe2 N22 178.0(3) . . ?
C5 Fe2 C6 86.7(3) . 2_766 ?
C5 Fe2 C4 87.9(4) . . ?
C4 Fe2 N24 177.1(3) . . ?
C4 Fe2 N26 92.6(3) . . ?
C4 Fe2 N22 94.0(3) . . ?
C2 N2 Co2 170.8(6) . . ?
N17 N18 Fe1 122.3(4) . . ?
C18 N18 Fe1 131.4(5) . . ?
C18 N18 N17 105.9(6) . . ?
N18 N17 B1 115.8(5) . . ?
C16 N17 N18 109.2(6) . . ?
C16 N17 B1 134.9(6) . . ?
C40 N8 Co2 126.4(6) . . ?
C40 N8 C41 105.9(6) . . ?
C41 N8 Co2 127.5(5) . . ?
N13 N14 Fe1 120.4(4) . . ?
C12 N14 Fe1 134.5(5) . . ?
C12 N14 N13 105.0(6) . . ?
N19 N20 B2 118.6(6) . . ?
C19 N20 N19 109.7(6) . . ?
C19 N20 B2 129.0(6) . . ?
N16 N15 B1 117.6(5) . . ?
C13 N15 N16 108.3(6) . . ?
C13 N15 B1 134.0(6) . . ?
N15 N16 Fe1 121.2(4) . . ?
C15 N16 Fe1 131.7(5) . . ?
C15 N16 N15 106.9(6) . . ?
N26 N25 B2 117.2(6) . . ?
C28 N25 N26 107.4(6) . . ?
C28 N25 B2 134.7(6) . . ?
N11 N12 B1 118.6(6) . . ?
C9 N12 N11 110.1(6) . . ?
C9 N12 B1 128.9(6) . . ?
N23 N24 Fe2 121.3(4) . . ?
C27 N24 Fe2 130.5(5) . . ?
C27 N24 N23 108.2(6) . . ?
C7 N11 N12 104.0(6) . . ?
N14 N13 B1 118.6(6) . . ?
C10 N13 N14 111.4(6) . . ?
C10 N13 B1 130.0(6) . . ?
C31 N7 Co1 125.5(5) . . ?
C31 N7 C32 105.8(7) . . ?
C31 N7 C32A 100.9(11) . . ?
C32 N7 Co1 125.7(6) . . ?
C32A N7 Co1 128.6(10) . . ?
N22 N21 B2 118.3(6) . . ?
C22 N21 N22 109.9(6) . . ?
C22 N21 B2 131.7(6) . . ?
C5 N5 Co1 176.5(6) . . ?
C3 N3 Co1 172.2(6) . . ?
N24 N23 B2 116.2(6) . . ?
C25 N23 N24 108.4(6) . . ?
C25 N23 B2 135.3(6) . . ?
N25 N26 Fe2 119.8(5) . . ?
C30 N26 Fe2 131.1(5) . . ?
C30 N26 N25 107.5(6) . . ?
C21 N19 N20 105.1(6) . . ?
C6 N6 Co2 177.1(7) . . ?
N21 N22 Fe2 119.5(5) . . ?
C24 N22 Fe2 135.3(6) . . ?
C24 N22 N21 105.1(6) . . ?
C31 N9 C34 126.1(6) . . ?
C31 N9 C33 105.3(7) . . ?
C31 N9 C33A 99.8(11) . . ?
C34 N9 C33 126.3(7) . . ?
C33A N9 C34 127.4(11) . . ?
C40 N10 C43 125.7(7) . . ?
C40 N10 C42 107.6(6) . . ?
C42 N10 C43 126.7(7) . . ?
N2 C2 Fe1 178.1(7) . . ?
C36 C37 I1 118.9(5) . . ?
C38 C37 I1 120.5(6) . . ?
C38 C37 C36 120.6(7) . . ?
C19 C20 H20 127.5 . . ?
C19 C20 C21 105.0(7) . . ?
C21 C20 H20 127.5 . . ?
N6 C6 Fe2 175.0(7) . 2_766 ?
C45 C46 I2 118.0(6) . . ?
C47 C46 I2 122.0(6) . . ?
C47 C46 C45 119.9(7) . . ?
N8 C40 N10 110.5(7) . . ?
N8 C40 H40 124.7 . . ?
N10 C40 H40 124.7 . . ?
N20 C19 H19 125.7 . . ?
C20 C19 N20 108.6(7) . . ?
C20 C19 H19 125.7 . . ?
N12 C9 H9 125.5 . . ?
C8 C9 N12 108.9(7) . . ?
C8 C9 H9 125.5 . . ?
N19 C21 C20 111.5(7) . . ?
N19 C21 H21 124.2 . . ?
C20 C21 H21 124.2 . . ?
N14 C12 H12 124.5 . . ?
N14 C12 C11 110.9(7) . . ?
C11 C12 H12 124.5 . . ?
C9 C8 H8 128.0 . . ?
C9 C8 C7 104.0(7) . . ?
C7 C8 H8 128.0 . . ?
C49 O2 H2 109.5 . . ?
N18 C18 H18 124.3 . . ?
N18 C18 C17 111.4(7) . . ?
C17 C18 H18 124.3 . . ?
C12 C11 H11 127.6 . . ?
C10 C11 C12 104.9(7) . . ?
C10 C11 H11 127.6 . . ?
N17 C16 H16 125.5 . . ?
N17 C16 C17 109.1(7) . . ?
C17 C16 H16 125.5 . . ?
C44 C43 N10 119.0(7) . . ?
C44 C43 C48 120.3(7) . . ?
C48 C43 N10 120.7(7) . . ?
N3 C3 Fe1 178.1(7) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.7(7) . . ?
C44 C45 H45 120.6 . . ?
N26 C30 H30 124.5 . . ?
N26 C30 C29 111.0(7) . . ?
C29 C30 H30 124.5 . . ?
N11 C7 C8 112.9(7) . . ?
N11 C7 H7 123.5 . . ?
C8 C7 H7 123.5 . . ?
N1 C1 Fe1 173.6(7) . . ?
C30 C29 H29 127.6 . . ?
C28 C29 C30 104.8(7) . . ?
C28 C29 H29 127.6 . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N5 C5 Fe2 175.6(6) . . ?
N15 C13 H13 125.3 . . ?
C14 C13 N15 109.3(6) . . ?
C14 C13 H13 125.3 . . ?
N23 C25 H25 125.6 . . ?
N23 C25 C26 108.9(7) . . ?
C26 C25 H25 125.6 . . ?
N13 C10 C11 107.7(7) . . ?
N13 C10 H10 126.1 . . ?
C11 C10 H10 126.1 . . ?
N25 C28 C29 109.3(7) . . ?
N25 C28 H28 125.4 . . ?
C29 C28 H28 125.4 . . ?
C13 C14 H14 127.6 . . ?
C13 C14 C15 104.9(6) . . ?
C15 C14 H14 127.6 . . ?
N21 C22 H22 125.7 . . ?
N21 C22 C23 108.7(7) . . ?
C23 C22 H22 125.7 . . ?
N22 C24 H24 124.6 . . ?
N22 C24 C23 110.7(7) . . ?
C23 C24 H24 124.6 . . ?
N7 C31 N9 113.5(7) . . ?
N7 C31 H31 123.2 . . ?
N9 C31 H31 123.2 . . ?
C18 C17 H17 127.8 . . ?
C16 C17 C18 104.4(7) . . ?
C16 C17 H17 127.8 . . ?
C22 C23 C24 105.6(7) . . ?
C22 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 C37 119.1(7) . . ?
C35 C36 H36 120.4 . . ?
C25 C26 H26 126.9 . . ?
C25 C26 C27 106.2(7) . . ?
C27 C26 H26 126.9 . . ?
N16 C15 C14 110.6(7) . . ?
N16 C15 H15 124.7 . . ?
C14 C15 H15 124.7 . . ?
C43 C48 H48 120.1 . . ?
C47 C48 C43 119.7(8) . . ?
C47 C48 H48 120.1 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 N9 120.1(7) . . ?
C39 C34 N9 119.7(7) . . ?
C39 C34 C35 120.2(7) . . ?
N24 C27 C26 108.4(7) . . ?
N24 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(7) . . ?
C48 C47 H47 119.5 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(7) . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38 120.1 . . ?
N4 C4 Fe2 178.5(10) . . ?
N8 C41 H41 125.3 . . ?
C42 C41 N8 109.3(8) . . ?
C42 C41 H41 125.3 . . ?
N17 B1 N15 107.4(6) . . ?
N17 B1 N13 107.5(6) . . ?
N15 B1 N13 107.7(6) . . ?
N12 B1 N17 114.7(6) . . ?
N12 B1 N15 111.4(6) . . ?
N12 B1 N13 107.9(6) . . ?
N20 B2 N25 111.9(6) . . ?
N20 B2 N21 109.4(7) . . ?
N20 B2 N23 112.5(6) . . ?
N25 B2 N21 108.6(6) . . ?
N23 B2 N25 106.3(7) . . ?
N23 B2 N21 107.9(6) . . ?
N10 C42 H42 126.7 . . ?
C41 C42 N10 106.6(8) . . ?
C41 C42 H42 126.7 . . ?
O2 C49 H49A 109.5 . . ?
O2 C49 H49B 109.5 . . ?
O2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O3 H3 117.0 . . ?
N7 C32 H32 125.7 . . ?
C33 C32 N7 108.5(10) . . ?
C33 C32 H32 125.7 . . ?
N9 C33 H33 127.4 . . ?
C32 C33 N9 105.1(10) . . ?
C32 C33 H33 127.4 . . ?
N7 C32A H32A 126.0 . . ?
C33A C32A N7 108.0(19) . . ?
C33A C32A H32A 126.0 . . ?
N9 C33A H33A 125.4 . . ?
C32A C33A N9 109(2) . . ?
C32A C33A H33A 125.4 . . ?
H1A O1 H1B 109.5 . . ?
O3 C50 H50A 109.5 . . ?
O3 C50 H50B 109.5 . . ?
O3 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50A O3A H3A 104.9 . . ?
O3A C50A H50D 109.5 . . ?
O3A C50A H50E 109.5 . . ?
O3A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 N1 0.84 1.98 2.810(9) 169.5 . yes
O3 H3 O2 0.84 1.97 2.79(2) 165.5 . yes
O1 H1A N4 0.87 2.14 3.00(3) 174.3 . yes
O1 H1B N4 0.87 2.39 3.10(3) 139.0 2_756 yes
C50 H50A N9 0.98 2.13 2.91(4) 135.6 2_676 yes
O3A H3A O2 0.84 1.76 2.57(2) 162.4 . yes

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
I1 C37 C36 C35 180.0(6) . . . . ?
I1 C37 C38 C39 179.1(6) . . . . ?
I2 C46 C45 C44 -177.6(5) . . . . ?
I2 C46 C47 C48 177.2(6) . . . . ?
Co2 N8 C40 N10 176.0(5) . . . . ?
Co2 N8 C41 C42 -175.4(6) . . . . ?
Co1 N7 C31 N9 -174.4(6) . . . . ?
Co1 N7 C32 C33 168.2(8) . . . . ?
Co1 N7 C32A C33A -170.6(15) . . . . ?
Fe1 N18 N17 C16 173.0(5) . . . . ?
Fe1 N18 N17 B1 -3.6(8) . . . . ?
Fe1 N18 C18 C17 -172.5(5) . . . . ?
Fe1 N14 N13 C10 176.2(4) . . . . ?
Fe1 N14 N13 B1 -1.4(8) . . . . ?
Fe1 N14 C12 C11 -176.1(5) . . . . ?
Fe1 N16 C15 C14 175.8(5) . . . . ?
Fe2 N24 N23 C25 -177.1(4) . . . . ?
Fe2 N24 N23 B2 0.5(8) . . . . ?
Fe2 N24 C27 C26 177.3(5) . . . . ?
Fe2 N26 C30 C29 -165.1(5) . . . . ?
Fe2 N22 C24 C23 175.9(6) . . . . ?
N18 N17 C16 C17 1.1(8) . . . . ?
N18 N17 B1 N15 60.8(8) . . . . ?
N18 N17 B1 N12 -174.8(6) . . . . ?
N18 N17 B1 N13 -54.9(8) . . . . ?
N18 C18 C17 C16 -0.5(8) . . . . ?
N17 N18 C18 C17 1.1(8) . . . . ?
N17 C16 C17 C18 -0.4(8) . . . . ?
N8 C41 C42 N10 -0.8(11) . . . . ?
N14 N13 C10 C11 1.1(8) . . . . ?
N14 N13 B1 N17 59.4(7) . . . . ?
N14 N13 B1 N15 -56.1(8) . . . . ?
N14 N13 B1 N12 -176.4(5) . . . . ?
N14 C12 C11 C10 0.2(8) . . . . ?
N20 N19 C21 C20 -0.2(8) . . . . ?
N15 N16 C15 C14 0.8(9) . . . . ?
N15 C13 C14 C15 0.4(9) . . . . ?
N16 N15 C13 C14 0.0(9) . . . . ?
N16 N15 B1 N17 -59.8(8) . . . . ?
N16 N15 B1 N12 173.8(6) . . . . ?
N16 N15 B1 N13 55.7(8) . . . . ?
N25 N26 C30 C29 0.2(8) . . . . ?
N12 N11 C7 C8 -1.1(9) . . . . ?
N12 C9 C8 C7 2.0(8) . . . . ?
N24 N23 C25 C26 -0.6(8) . . . . ?
N24 N23 B2 N20 177.3(6) . . . . ?
N24 N23 B2 N25 -59.9(7) . . . . ?
N24 N23 B2 N21 56.5(8) . . . . ?
N11 N12 C9 C8 -2.8(8) . . . . ?
N11 N12 B1 N17 32.5(9) . . . . ?
N11 N12 B1 N15 154.8(6) . . . . ?
N11 N12 B1 N13 -87.2(8) . . . . ?
N13 N14 C12 C11 0.4(8) . . . . ?
N7 C32 C33 N9 0.7(14) . . . . ?
N7 C32A C33A N9 -2(3) . . . . ?
N21 N22 C24 C23 -0.3(9) . . . . ?
N21 C22 C23 C24 0.6(9) . . . . ?
N23 N24 C27 C26 0.4(8) . . . . ?
N23 C25 C26 C27 0.8(8) . . . . ?
N26 N25 C28 C29 2.2(8) . . . . ?
N26 N25 B2 N20 -173.4(6) . . . . ?
N26 N25 B2 N21 -52.5(9) . . . . ?
N26 N25 B2 N23 63.4(8) . . . . ?
N26 C30 C29 C28 1.1(9) . . . . ?
N19 N20 C19 C20 2.8(8) . . . . ?
N19 N20 B2 N25 -163.3(6) . . . . ?
N19 N20 B2 N21 76.3(8) . . . . ?
N19 N20 B2 N23 -43.6(9) . . . . ?
N22 N21 C22 C23 -0.8(8) . . . . ?
N22 N21 B2 N20 179.2(6) . . . . ?
N22 N21 B2 N25 56.8(8) . . . . ?
N22 N21 B2 N23 -58.1(8) . . . . ?
N22 C24 C23 C22 -0.2(10) . . . . ?
N9 C34 C39 C38 178.2(8) . . . . ?
N10 C43 C44 C45 177.5(7) . . . . ?
N10 C43 C48 C47 -177.8(8) . . . . ?
C37 C36 C35 C34 1.6(13) . . . . ?
C46 C45 C44 C43 0.8(11) . . . . ?
C40 N8 C41 C42 0.5(10) . . . . ?
C40 N10 C43 C44 -30.9(11) . . . . ?
C40 N10 C43 C48 147.5(8) . . . . ?
C40 N10 C42 C41 0.8(11) . . . . ?
C19 N20 N19 C21 -1.5(8) . . . . ?
C19 N20 B2 N25 37.2(11) . . . . ?
C19 N20 B2 N21 -83.2(9) . . . . ?
C19 N20 B2 N23 156.9(7) . . . . ?
C19 C20 C21 N19 1.9(9) . . . . ?
C9 N12 N11 C7 2.3(8) . . . . ?
C9 N12 B1 N17 -167.0(7) . . . . ?
C9 N12 B1 N15 -44.8(11) . . . . ?
C9 N12 B1 N13 73.2(9) . . . . ?
C9 C8 C7 N11 -0.5(9) . . . . ?
C21 C20 C19 N20 -2.8(8) . . . . ?
C12 N14 N13 C10 -0.9(7) . . . . ?
C12 N14 N13 B1 -178.5(6) . . . . ?
C12 C11 C10 N13 -0.8(8) . . . . ?
C18 N18 N17 C16 -1.4(7) . . . . ?
C18 N18 N17 B1 -178.0(6) . . . . ?
C16 N17 B1 N15 -114.7(8) . . . . ?
C16 N17 B1 N12 9.6(12) . . . . ?
C16 N17 B1 N13 129.6(8) . . . . ?
C43 N10 C40 N8 -178.9(7) . . . . ?
C43 N10 C42 C41 179.1(8) . . . . ?
C43 C48 C47 C46 -0.3(13) . . . . ?
C45 C46 C47 C48 0.3(13) . . . . ?
C30 C29 C28 N25 -2.1(9) . . . . ?
C44 C43 C48 C47 0.6(12) . . . . ?
C13 N15 N16 Fe1 -176.2(5) . . . . ?
C13 N15 N16 C15 -0.5(8) . . . . ?
C13 N15 B1 N17 115.9(8) . . . . ?
C13 N15 B1 N12 -10.5(12) . . . . ?
C13 N15 B1 N13 -128.6(8) . . . . ?
C13 C14 C15 N16 -0.7(9) . . . . ?
C25 N23 B2 N20 -6.0(12) . . . . ?
C25 N23 B2 N25 116.9(8) . . . . ?
C25 N23 B2 N21 -126.8(8) . . . . ?
C25 C26 C27 N24 -0.8(8) . . . . ?
C10 N13 B1 N17 -117.6(7) . . . . ?
C10 N13 B1 N15 126.9(7) . . . . ?
C10 N13 B1 N12 6.6(10) . . . . ?
C28 N25 N26 Fe2 165.8(5) . . . . ?
C28 N25 N26 C30 -1.5(8) . . . . ?
C28 N25 B2 N20 17.8(12) . . . . ?
C28 N25 B2 N21 138.7(8) . . . . ?
C28 N25 B2 N23 -105.4(9) . . . . ?
C22 N21 N22 Fe2 -176.2(5) . . . . ?
C22 N21 N22 C24 0.7(8) . . . . ?
C22 N21 B2 N20 -5.4(11) . . . . ?
C22 N21 B2 N25 -127.8(8) . . . . ?
C22 N21 B2 N23 117.4(8) . . . . ?
C31 N7 C32 C33 7.1(13) . . . . ?
C31 N7 C32A C33A -15(2) . . . . ?
C31 N9 C34 C35 -12.9(13) . . . . ?
C31 N9 C34 C39 169.2(9) . . . . ?
C31 N9 C33 C32 -8.2(13) . . . . ?
C31 N9 C33A C32A 18(2) . . . . ?
C36 C37 C38 C39 0.3(13) . . . . ?
C36 C35 C34 N9 -179.0(8) . . . . ?
C36 C35 C34 C39 -1.1(13) . . . . ?
C48 C43 C44 C45 -0.9(11) . . . . ?
C35 C34 C39 C38 0.3(14) . . . . ?
C34 N9 C31 N7 177.3(7) . . . . ?
C34 N9 C33 C32 -171.7(9) . . . . ?
C34 N9 C33A C32A 170.2(16) . . . . ?
C34 C39 C38 C37 0.2(13) . . . . ?
C27 N24 N23 C25 0.1(8) . . . . ?
C27 N24 N23 B2 177.7(6) . . . . ?
C47 C46 C45 C44 -0.5(11) . . . . ?
C38 C37 C36 C35 -1.1(13) . . . . ?
C41 N8 C40 N10 0.0(9) . . . . ?
B1 N17 C16 C17 176.9(8) . . . . ?
B1 N15 N16 Fe1 0.6(8) . . . . ?
B1 N15 N16 C15 176.2(7) . . . . ?
B1 N15 C13 C14 -175.9(8) . . . . ?
B1 N12 N11 C7 166.2(7) . . . . ?
B1 N12 C9 C8 -164.5(7) . . . . ?
B1 N13 C10 C11 178.3(7) . . . . ?
B2 N20 N19 C21 -164.8(6) . . . . ?
B2 N20 C19 C20 163.7(7) . . . . ?
B2 N25 N26 Fe2 -5.9(8) . . . . ?
B2 N25 N26 C30 -173.2(6) . . . . ?
B2 N25 C28 C29 171.8(8) . . . . ?
B2 N21 N22 Fe2 0.1(8) . . . . ?
B2 N21 N22 C24 177.1(6) . . . . ?
B2 N21 C22 C23 -176.6(7) . . . . ?
B2 N23 C25 C26 -177.5(8) . . . . ?
C42 N10 C40 N8 -0.5(9) . . . . ?
C42 N10 C43 C44 151.0(9) . . . . ?
C42 N10 C43 C48 -30.6(12) . . . . ?
C32 N7 C31 N9 -13.3(11) . . . . ?
C33 N9 C31 N7 13.7(11) . . . . ?
C33 N9 C34 C35 147.3(10) . . . . ?
C33 N9 C34 C39 -30.6(14) . . . . ?
C32A N7 C31 N9 29.0(15) . . . . ?
C33A N9 C31 N7 -30.1(15) . . . . ?
C33A N9 C34 C35 -158.1(17) . . . . ?
C33A N9 C34 C39 24.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2368049'
loop_
_audit_author_name
_audit_author_address
'Meng-Jia Shang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H38 B2 Co Fe2 I2 N26, H2 O, C H4 O'
_chemical_formula_sum            'C49 H44 B2 Co Fe2 I2 N26 O2'
_chemical_formula_weight         1475.15
_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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.445(3)
_cell_length_b                   13.530(3)
_cell_length_c                   17.944(4)
_cell_angle_alpha                78.456(6)
_cell_angle_beta                 70.117(6)
_cell_angle_gamma                76.611(6)
_cell_volume                     2959.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1106 before and 0.0690 after correction. The Ratio of minimum to maximum transmission is 0.8710. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57552
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        24.704
_diffrn_reflns_theta_max         24.704
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      299.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6248
_reflns_number_total             9552
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+6.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C10(H10), C13(H13), C15(H15), C18(H18), C40(H40), C12(H12),
 C35(H35), C16(H16), C30(H30), C28(H28), C22(H22), C24(H24), C11(H11), C9(H9),
 C27(H27), C14(H14), C25(H25), C17(H17), C29(H29), C36(H36), C21(H21), C39(H39),
  C23(H23), C47(H47), C38(H38), C48(H48), C32(H32), C8(H8), C19(H19), C41(H41),
 C26(H26), C7(H7), C42(H42), C20(H20), C45(H45), C33(H33), C44(H44)
2.c Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
I2 I -0.27836(6) 1.00137(5) 0.89470(4) 0.0830(3) Uani 1 1 d . . . . .
I1 I 0.81403(7) 0.04202(5) 0.07248(4) 0.0918(3) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.500000 0.0333(3) Uani 1 2 d S T P . .
Co2 Co 0.000000 0.500000 0.500000 0.0339(3) Uani 1 2 d S T P . .
Fe1 Fe 0.65647(8) 0.48435(8) 0.71228(6) 0.0362(3) Uani 1 1 d . . . . .
Fe2 Fe 0.21819(8) 0.30307(8) 0.67166(6) 0.0392(3) Uani 1 1 d . . . . .
N7 N 0.5939(5) 0.3775(4) 0.4573(4) 0.0413(15) Uani 1 1 d . . . . .
N18 N 0.6183(5) 0.6383(5) 0.7000(3) 0.0417(15) Uani 1 1 d . . . . .
N5 N 0.3981(5) 0.4177(4) 0.5649(4) 0.0395(14) Uani 1 1 d . . . . .
N15 N 0.6546(5) 0.5629(5) 0.8524(4) 0.0416(15) Uani 1 1 d . . . . .
N3 N 0.5639(5) 0.4786(4) 0.5811(4) 0.0403(14) Uani 1 1 d . . . . .
N8 N 0.0077(5) 0.6260(4) 0.5336(4) 0.0425(15) Uani 1 1 d . . . . .
N17 N 0.5647(5) 0.6923(5) 0.7640(4) 0.0417(15) Uani 1 1 d . . . . .
N16 N 0.7119(5) 0.4952(4) 0.7989(3) 0.0391(14) Uani 1 1 d . . . . .
N13 N 0.4738(4) 0.5492(4) 0.8501(4) 0.0389(14) Uani 1 1 d . . . . .
N25 N 0.1253(5) 0.4045(5) 0.8156(4) 0.0431(15) Uani 1 1 d . . . . .
N2 N 0.8736(5) 0.4865(5) 0.5863(4) 0.0405(14) Uani 1 1 d . . . . .
N23 N 0.2480(5) 0.2360(5) 0.8264(4) 0.0443(15) Uani 1 1 d . . . . .
N21 N 0.0600(5) 0.2446(5) 0.8235(4) 0.0457(16) Uani 1 1 d . . . . .
N26 N 0.1636(5) 0.4197(4) 0.7337(4) 0.0434(15) Uani 1 1 d . . . . .
N6 N 0.0855(5) 0.4216(5) 0.5618(4) 0.0450(15) Uani 1 1 d . . . . .
N24 N 0.2976(5) 0.2325(5) 0.7457(4) 0.0455(16) Uani 1 1 d . . . . .
N14 N 0.5121(5) 0.4836(4) 0.7942(4) 0.0421(15) Uani 1 1 d . . . . .
N9 N 0.6753(5) 0.2597(5) 0.3790(4) 0.0500(17) Uani 1 1 d . . . . .
N22 N 0.0943(5) 0.2407(4) 0.7423(4) 0.0437(15) Uani 1 1 d . . . . .
N20 N 0.0908(5) 0.2836(5) 0.9467(4) 0.0504(17) Uani 1 1 d . . . . .
N12 N 0.4943(5) 0.6888(5) 0.9165(4) 0.0451(16) Uani 1 1 d . . . . .
N10 N -0.0341(5) 0.7512(5) 0.6061(4) 0.0507(17) Uani 1 1 d . . . . .
C31 C 0.6144(6) 0.3522(5) 0.3866(4) 0.0406(17) Uani 1 1 d . . . . .
H31 H 0.589448 0.393684 0.346279 0.049 Uiso 1 1 calc R . . . .
C3 C 0.6011(5) 0.4804(5) 0.6316(4) 0.0353(16) Uani 1 1 d . . . . .
C5 C 0.3340(6) 0.3695(6) 0.6037(4) 0.0414(18) Uani 1 1 d . . . . .
C2 C 0.7903(6) 0.4866(5) 0.6355(4) 0.0362(16) Uani 1 1 d . . . . .
C10 C 0.3712(5) 0.5362(6) 0.8953(5) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.326802 0.572752 0.936877 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1389(6) 0.3737(6) 0.6016(5) 0.0409(18) Uani 1 1 d . . . . .
C13 C 0.7093(7) 0.5619(6) 0.9033(5) 0.050(2) Uani 1 1 d . . . . .
H13 H 0.686841 0.601528 0.944807 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8012(6) 0.4549(6) 0.8183(5) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.856110 0.406670 0.791234 0.061 Uiso 1 1 calc R . . . .
C34 C 0.7103(6) 0.2093(6) 0.3094(5) 0.0468(19) Uani 1 1 d . . . . .
C18 C 0.6240(7) 0.7076(6) 0.6347(5) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.656175 0.692924 0.582443 0.062 Uiso 1 1 calc R . . . .
N11 N 0.5194(7) 0.7841(6) 0.9095(4) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.6891(6) 0.3378(7) 0.7230(5) 0.053(2) Uani 1 1 d . . . . .
C40 C -0.0488(6) 0.6578(6) 0.6028(5) 0.048(2) Uani 1 1 d . . . . .
H40 H -0.093584 0.620033 0.644394 0.058 Uiso 1 1 calc R . . . .
N1 N 0.7100(7) 0.2497(6) 0.7231(5) 0.074(2) Uani 1 1 d . . . . .
C12 C 0.4350(6) 0.4312(6) 0.8064(5) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.439843 0.380387 0.776615 0.059 Uiso 1 1 calc R . . . .
C35 C 0.7226(7) 0.2664(6) 0.2344(5) 0.052(2) Uani 1 1 d . . . . .
H35 H 0.710192 0.337579 0.229061 0.062 Uiso 1 1 calc R . . . .
N19 N 0.1232(7) 0.3428(7) 0.9828(5) 0.077(2) Uani 1 1 d . . . . .
C16 C 0.5369(7) 0.7924(6) 0.7381(5) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.499029 0.843576 0.770056 0.063 Uiso 1 1 calc R . . . .
C46 C -0.1938(7) 0.9169(6) 0.7981(5) 0.059(2) Uani 1 1 d . . . . .
C30 C 0.1466(6) 0.5212(6) 0.7118(5) 0.050(2) Uani 1 1 d . . . . .
H30 H 0.164462 0.553381 0.659294 0.060 Uiso 1 1 calc R . . . .
C37 C 0.7716(7) 0.1119(6) 0.1749(5) 0.054(2) Uani 1 1 d . . . . .
C28 C 0.0852(6) 0.4957(6) 0.8430(5) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.053867 0.505585 0.896405 0.060 Uiso 1 1 calc R . . . .
C22 C -0.0366(7) 0.2157(6) 0.8546(6) 0.058(2) Uani 1 1 d . . . . .
H22 H -0.077500 0.212210 0.908207 0.070 Uiso 1 1 calc R . . . .
C24 C 0.0186(7) 0.2083(6) 0.7264(5) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.021605 0.197753 0.675986 0.065 Uiso 1 1 calc R . . . .
C11 C 0.3462(6) 0.4619(7) 0.8694(5) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.282333 0.436220 0.889480 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4485(7) 0.6570(6) 0.9952(5) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.425844 0.594326 1.015696 0.065 Uiso 1 1 calc R . . . .
C4 C 0.2661(7) 0.1935(6) 0.6062(5) 0.056(2) Uani 1 1 d . . . . .
C27 C 0.3986(7) 0.1850(7) 0.7383(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.451429 0.172635 0.690133 0.070 Uiso 1 1 calc R . . . .
C14 C 0.8024(7) 0.4937(7) 0.8840(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.855311 0.476625 0.909160 0.068 Uiso 1 1 calc R . . . .
C43 C -0.0870(7) 0.8083(6) 0.6716(5) 0.053(2) Uani 1 1 d . . . . .
C25 C 0.3168(7) 0.1903(7) 0.8668(5) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.302446 0.182237 0.921922 0.071 Uiso 1 1 calc R . . . .
C17 C 0.5747(7) 0.8052(7) 0.6561(5) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.568686 0.866122 0.621791 0.075 Uiso 1 1 calc R . . . .
C29 C 0.0982(7) 0.5713(6) 0.7793(5) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.078744 0.641697 0.780633 0.065 Uiso 1 1 calc R . . . .
C36 C 0.7533(7) 0.2168(6) 0.1680(5) 0.058(2) Uani 1 1 d . . . . .
H36 H 0.761801 0.255066 0.117757 0.070 Uiso 1 1 calc R . . . .
C21 C 0.0953(8) 0.3046(8) 1.0593(6) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.109693 0.329837 1.098414 0.082 Uiso 1 1 calc R . . . .
C39 C 0.7298(8) 0.1032(6) 0.3166(5) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.721376 0.064628 0.366718 0.079 Uiso 1 1 calc R . . . .
N4 N 0.2890(9) 0.1287(6) 0.5669(5) 0.093(3) Uani 1 1 d . . . . .
C23 C -0.0651(8) 0.1925(7) 0.7953(6) 0.067(3) Uani 1 1 d . . . . .
H23 H -0.127959 0.170594 0.800114 0.080 Uiso 1 1 calc R . . . .
C47 C -0.2379(7) 0.8409(7) 0.7885(6) 0.066(3) Uani 1 1 d . . . . .
H47 H -0.302709 0.825537 0.824302 0.079 Uiso 1 1 calc R . . . .
C38 C 0.7615(9) 0.0550(6) 0.2496(6) 0.073(3) Uani 1 1 d . . . . .
H38 H 0.776359 -0.016192 0.254430 0.087 Uiso 1 1 calc R . . . .
C48 C -0.1835(8) 0.7871(7) 0.7236(6) 0.069(3) Uani 1 1 d . . . . .
H48 H -0.213053 0.735999 0.715459 0.083 Uiso 1 1 calc R . . . .
C32 C 0.6450(9) 0.2978(8) 0.4978(6) 0.085(3) Uani 1 1 d . . . . .
H32 H 0.644528 0.293566 0.550228 0.102 Uiso 1 1 calc R . . . .
C8 C 0.4407(8) 0.7304(8) 1.0391(6) 0.077(3) Uani 1 1 d . . . . .
H8 H 0.411692 0.729254 1.094249 0.093 Uiso 1 1 calc R . . . .
C19 C 0.0439(8) 0.2121(8) 1.0020(6) 0.075(3) Uani 1 1 d . . . . .
H19 H 0.015898 0.161377 0.991762 0.090 Uiso 1 1 calc R . . . .
C41 C 0.0580(8) 0.7049(7) 0.4892(6) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.102755 0.704758 0.436669 0.093 Uiso 1 1 calc R . . . .
B1 B 0.5438(7) 0.6260(7) 0.8482(5) 0.042(2) Uani 1 1 d . . . . .
B2 B 0.1302(7) 0.2926(7) 0.8558(5) 0.045(2) Uani 1 1 d . . . . .
C26 C 0.4128(8) 0.1571(7) 0.8118(7) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.475658 0.122316 0.822671 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4863(9) 0.8086(8) 0.9829(6) 0.083(3) Uani 1 1 d . . . . .
H7 H 0.492566 0.869792 0.995596 0.100 Uiso 1 1 calc R . . . .
C42 C 0.0339(8) 0.7822(7) 0.5317(6) 0.079(3) Uani 1 1 d . . . . .
H42 H 0.058030 0.844453 0.514818 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0433(9) 0.2246(9) 1.0744(6) 0.080(3) Uani 1 1 d . . . . .
H20 H 0.014111 0.187139 1.123447 0.096 Uiso 1 1 calc R . . . .
C45 C -0.0950(9) 0.9374(8) 0.7472(7) 0.089(4) Uani 1 1 d . . . . .
H45 H -0.064861 0.988039 0.755412 0.106 Uiso 1 1 calc R . . . .
C33 C 0.6965(10) 0.2254(8) 0.4487(6) 0.089(4) Uani 1 1 d . . . . .
H33 H 0.738890 0.163483 0.460901 0.107 Uiso 1 1 calc R . . . .
C44 C -0.0421(9) 0.8820(8) 0.6842(7) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.024671 0.894608 0.650087 0.111 Uiso 1 1 calc R . . . .
O2 O 0.8312(12) -0.0028(8) 0.4982(10) 0.162(5) Uani 1 1 d . . . . .
H2A H 0.775936 -0.031056 0.519009 0.244 Uiso 1 1 d G . . . .
H2B H 0.879856 -0.040654 0.466428 0.244 Uiso 1 1 d G . . . .
O1 O 0.6889(11) 0.0800(11) 0.6515(10) 0.176(5) Uiso 1 1 d . . . . .
H1 H 0.686945 0.023534 0.642430 0.264 Uiso 1 1 calc GR . . . .
C49 C 0.785(3) 0.096(3) 0.624(3) 0.42(3) Uiso 1 1 d . . . . .
H49A H 0.829567 0.041657 0.594307 0.623 Uiso 1 1 calc GR . . . .
H49B H 0.810241 0.097305 0.668008 0.623 Uiso 1 1 calc GR . . . .
H49C H 0.787442 0.160155 0.590285 0.623 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 C46 2.110(8) . ?
I1 C37 2.080(8) . ?
Co1 N7 1.951(6) 2_666 ?
Co1 N7 1.951(6) . ?
Co1 N5 1.891(6) . ?
Co1 N5 1.891(6) 2_666 ?
Co1 N3 1.872(7) 2_666 ?
Co1 N3 1.871(7) . ?
Co2 N8 1.953(6) 2_566 ?
Co2 N8 1.953(6) . ?
Co2 N2 1.887(6) 1_455 ?
Co2 N2 1.887(6) 2_666 ?
Co2 N6 1.873(7) . ?
Co2 N6 1.874(7) 2_566 ?
Fe1 N18 2.013(6) . ?
Fe1 N16 1.981(6) . ?
Fe1 N14 1.997(6) . ?
Fe1 C3 1.854(8) . ?
Fe1 C2 1.860(7) . ?
Fe1 C1 1.914(9) . ?
Fe2 N26 1.970(6) . ?
Fe2 N24 1.950(6) . ?
Fe2 N22 1.969(6) . ?
Fe2 C5 1.907(8) . ?
Fe2 C6 1.895(9) . ?
Fe2 C4 1.932(9) . ?
N7 C31 1.303(9) . ?
N7 C32 1.358(11) . ?
N18 N17 1.379(8) . ?
N18 C18 1.338(9) . ?
N5 C5 1.151(9) . ?
N15 N16 1.370(8) . ?
N15 C13 1.350(10) . ?
N15 B1 1.555(10) . ?
N3 C3 1.182(9) . ?
N8 C40 1.313(9) . ?
N8 C41 1.363(11) . ?
N17 C16 1.351(9) . ?
N17 B1 1.565(10) . ?
N16 C15 1.329(9) . ?
N13 N14 1.361(8) . ?
N13 C10 1.372(9) . ?
N13 B1 1.544(10) . ?
N25 N26 1.372(8) . ?
N25 C28 1.345(9) . ?
N25 B2 1.538(11) . ?
N2 C2 1.167(8) . ?
N23 N24 1.379(9) . ?
N23 C25 1.332(10) . ?
N23 B2 1.550(11) . ?
N21 N22 1.378(9) . ?
N21 C22 1.344(10) . ?
N21 B2 1.566(11) . ?
N26 C30 1.338(9) . ?
N6 C6 1.179(10) . ?
N24 C27 1.335(10) . ?
N14 C12 1.323(10) . ?
N9 C31 1.332(9) . ?
N9 C34 1.428(10) . ?
N9 C33 1.345(12) . ?
N22 C24 1.330(10) . ?
N20 N19 1.346(10) . ?
N20 C19 1.338(10) . ?
N20 B2 1.523(11) . ?
N12 N11 1.379(9) . ?
N12 C9 1.359(10) . ?
N12 B1 1.505(10) . ?
N10 C40 1.340(9) . ?
N10 C43 1.423(10) . ?
N10 C42 1.384(10) . ?
C10 C11 1.339(12) . ?
C13 C14 1.355(11) . ?
C15 C14 1.390(12) . ?
C34 C35 1.387(11) . ?
C34 C39 1.386(11) . ?
C18 C17 1.397(11) . ?
N11 C7 1.323(12) . ?
C1 N1 1.159(10) . ?
C12 C11 1.384(11) . ?
C35 C36 1.378(11) . ?
N19 C21 1.322(12) . ?
C16 C17 1.373(12) . ?
C46 C47 1.366(12) . ?
C46 C45 1.386(13) . ?
C30 C29 1.392(11) . ?
C37 C36 1.370(11) . ?
C37 C38 1.386(12) . ?
C28 C29 1.365(11) . ?
C22 C23 1.358(13) . ?
C24 C23 1.377(12) . ?
C9 C8 1.352(13) . ?
C4 N4 1.156(11) . ?
C27 C26 1.363(13) . ?
C43 C48 1.371(12) . ?
C43 C44 1.370(12) . ?
C25 C26 1.372(13) . ?
C21 C20 1.356(14) . ?
C39 C38 1.374(12) . ?
C47 C48 1.390(12) . ?
C32 C33 1.352(13) . ?
C8 C7 1.402(14) . ?
C19 C20 1.339(14) . ?
C41 C42 1.332(12) . ?
C45 C44 1.374(13) . ?
O1 C49 1.27(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Co1 N7 180.0 . 2_666 ?
N5 Co1 N7 91.0(2) . 2_666 ?
N5 Co1 N7 89.0(2) 2_666 2_666 ?
N5 Co1 N7 89.0(2) . . ?
N5 Co1 N7 91.0(2) 2_666 . ?
N5 Co1 N5 180.0 . 2_666 ?
N3 Co1 N7 90.0(3) . . ?
N3 Co1 N7 90.0(3) . 2_666 ?
N3 Co1 N7 90.0(3) 2_666 2_666 ?
N3 Co1 N7 90.0(3) 2_666 . ?
N3 Co1 N5 90.3(3) . . ?
N3 Co1 N5 89.7(3) . 2_666 ?
N3 Co1 N5 89.7(3) 2_666 . ?
N3 Co1 N5 90.3(3) 2_666 2_666 ?
N3 Co1 N3 180.0 . 2_666 ?
N8 Co2 N8 180.0 . 2_566 ?
N2 Co2 N8 90.3(2) 1_455 . ?
N2 Co2 N8 89.7(2) 1_455 2_566 ?
N2 Co2 N8 89.7(2) 2_666 . ?
N2 Co2 N8 90.3(2) 2_666 2_566 ?
N2 Co2 N2 180.0 2_666 1_455 ?
N6 Co2 N8 88.9(3) 2_566 . ?
N6 Co2 N8 91.1(3) 2_566 2_566 ?
N6 Co2 N8 91.1(3) . . ?
N6 Co2 N8 88.9(3) . 2_566 ?
N6 Co2 N2 88.7(3) . 2_666 ?
N6 Co2 N2 88.7(3) 2_566 1_455 ?
N6 Co2 N2 91.3(3) . 1_455 ?
N6 Co2 N2 91.3(3) 2_566 2_666 ?
N6 Co2 N6 180.0 . 2_566 ?
N16 Fe1 N18 86.6(2) . . ?
N16 Fe1 N14 87.7(3) . . ?
N14 Fe1 N18 86.9(2) . . ?
C3 Fe1 N18 90.9(3) . . ?
C3 Fe1 N16 177.3(3) . . ?
C3 Fe1 N14 91.3(3) . . ?
C3 Fe1 C2 88.4(3) . . ?
C3 Fe1 C1 87.7(3) . . ?
C2 Fe1 N18 92.5(3) . . ?
C2 Fe1 N16 92.4(3) . . ?
C2 Fe1 N14 179.3(3) . . ?
C2 Fe1 C1 88.4(3) . . ?
C1 Fe1 N18 178.3(3) . . ?
C1 Fe1 N16 94.9(3) . . ?
C1 Fe1 N14 92.2(3) . . ?
N24 Fe2 N26 89.7(3) . . ?
N24 Fe2 N22 88.3(3) . . ?
N22 Fe2 N26 88.5(2) . . ?
C5 Fe2 N26 89.3(3) . . ?
C5 Fe2 N24 93.2(3) . . ?
C5 Fe2 N22 177.4(3) . . ?
C5 Fe2 C4 90.6(3) . . ?
C6 Fe2 N26 89.0(3) . . ?
C6 Fe2 N24 178.6(3) . . ?
C6 Fe2 N22 91.2(3) . . ?
C6 Fe2 C5 87.3(3) . . ?
C6 Fe2 C4 87.2(4) . . ?
C4 Fe2 N26 176.2(3) . . ?
C4 Fe2 N24 94.1(3) . . ?
C4 Fe2 N22 91.5(3) . . ?
C31 N7 Co1 127.2(5) . . ?
C31 N7 C32 106.1(7) . . ?
C32 N7 Co1 126.6(6) . . ?
N17 N18 Fe1 122.8(4) . . ?
C18 N18 Fe1 131.0(5) . . ?
C18 N18 N17 105.7(6) . . ?
C5 N5 Co1 178.1(6) . . ?
N16 N15 B1 120.2(6) . . ?
C13 N15 N16 109.7(6) . . ?
C13 N15 B1 130.1(7) . . ?
C3 N3 Co1 170.3(6) . . ?
C40 N8 Co2 125.1(5) . . ?
C40 N8 C41 105.4(7) . . ?
C41 N8 Co2 128.9(5) . . ?
N18 N17 B1 115.2(6) . . ?
C16 N17 N18 110.3(6) . . ?
C16 N17 B1 134.4(6) . . ?
N15 N16 Fe1 119.5(4) . . ?
C15 N16 Fe1 135.1(5) . . ?
C15 N16 N15 105.3(6) . . ?
N14 N13 C10 108.8(6) . . ?
N14 N13 B1 118.4(5) . . ?
C10 N13 B1 132.6(6) . . ?
N26 N25 B2 116.6(6) . . ?
C28 N25 N26 109.3(6) . . ?
C28 N25 B2 133.9(7) . . ?
C2 N2 Co2 173.1(6) . 1_655 ?
N24 N23 B2 119.3(6) . . ?
C25 N23 N24 110.0(6) . . ?
C25 N23 B2 130.7(7) . . ?
N22 N21 B2 116.3(6) . . ?
C22 N21 N22 108.2(7) . . ?
C22 N21 B2 135.0(7) . . ?
N25 N26 Fe2 121.0(4) . . ?
C30 N26 Fe2 132.3(6) . . ?
C30 N26 N25 106.5(6) . . ?
C6 N6 Co2 178.8(6) . . ?
N23 N24 Fe2 118.6(4) . . ?
C27 N24 Fe2 135.2(6) . . ?
C27 N24 N23 105.9(7) . . ?
N13 N14 Fe1 121.2(4) . . ?
C12 N14 Fe1 132.6(5) . . ?
C12 N14 N13 106.1(6) . . ?
C31 N9 C34 125.5(7) . . ?
C31 N9 C33 106.5(7) . . ?
C33 N9 C34 128.0(7) . . ?
N21 N22 Fe2 120.7(5) . . ?
C24 N22 Fe2 131.4(6) . . ?
C24 N22 N21 106.7(6) . . ?
N19 N20 B2 118.8(7) . . ?
C19 N20 N19 108.8(7) . . ?
C19 N20 B2 131.1(8) . . ?
N11 N12 B1 120.4(6) . . ?
C9 N12 N11 108.5(7) . . ?
C9 N12 B1 128.7(7) . . ?
C40 N10 C43 125.4(7) . . ?
C40 N10 C42 106.1(6) . . ?
C42 N10 C43 128.3(7) . . ?
N7 C31 N9 111.7(7) . . ?
N3 C3 Fe1 178.7(6) . . ?
N5 C5 Fe2 173.8(6) . . ?
N2 C2 Fe1 178.2(6) . . ?
C11 C10 N13 108.3(7) . . ?
N6 C6 Fe2 175.6(7) . . ?
N15 C13 C14 108.8(7) . . ?
N16 C15 C14 111.5(7) . . ?
C35 C34 N9 120.1(7) . . ?
C39 C34 N9 120.1(7) . . ?
C39 C34 C35 119.7(7) . . ?
N18 C18 C17 110.5(7) . . ?
C7 N11 N12 106.1(7) . . ?
N1 C1 Fe1 174.5(8) . . ?
N8 C40 N10 111.7(7) . . ?
N14 C12 C11 111.0(7) . . ?
C36 C35 C34 119.5(7) . . ?
C21 N19 N20 105.1(8) . . ?
N17 C16 C17 107.8(7) . . ?
C47 C46 I2 118.3(6) . . ?
C47 C46 C45 121.3(8) . . ?
C45 C46 I2 120.3(6) . . ?
N26 C30 C29 109.9(7) . . ?
C36 C37 I1 119.0(6) . . ?
C36 C37 C38 119.4(8) . . ?
C38 C37 I1 121.6(6) . . ?
N25 C28 C29 108.6(7) . . ?
N21 C22 C23 109.3(8) . . ?
N22 C24 C23 110.3(8) . . ?
C10 C11 C12 105.7(7) . . ?
C8 C9 N12 109.6(8) . . ?
N4 C4 Fe2 176.1(10) . . ?
N24 C27 C26 109.9(8) . . ?
C13 C14 C15 104.8(8) . . ?
C48 C43 N10 119.1(7) . . ?
C44 C43 N10 121.1(8) . . ?
C44 C43 C48 119.8(8) . . ?
N23 C25 C26 107.2(8) . . ?
C16 C17 C18 105.8(7) . . ?
C28 C29 C30 105.6(7) . . ?
C37 C36 C35 121.0(8) . . ?
N19 C21 C20 112.5(10) . . ?
C38 C39 C34 120.0(8) . . ?
C22 C23 C24 105.5(8) . . ?
C46 C47 C48 118.3(8) . . ?
C39 C38 C37 120.4(8) . . ?
C43 C48 C47 121.0(8) . . ?
C33 C32 N7 108.4(9) . . ?
C9 C8 C7 104.5(8) . . ?
N20 C19 C20 109.9(9) . . ?
C42 C41 N8 110.4(8) . . ?
N15 B1 N17 106.6(6) . . ?
N13 B1 N15 107.3(6) . . ?
N13 B1 N17 107.0(7) . . ?
N12 B1 N15 109.8(7) . . ?
N12 B1 N17 113.4(6) . . ?
N12 B1 N13 112.4(6) . . ?
N25 B2 N23 108.1(6) . . ?
N25 B2 N21 106.0(7) . . ?
N23 B2 N21 108.0(6) . . ?
N20 B2 N25 112.7(7) . . ?
N20 B2 N23 110.3(7) . . ?
N20 B2 N21 111.6(6) . . ?
C27 C26 C25 107.0(8) . . ?
N11 C7 C8 111.3(9) . . ?
C41 C42 N10 106.3(8) . . ?
C19 C20 C21 103.8(9) . . ?
C44 C45 C46 119.2(9) . . ?
N9 C33 C32 107.3(8) . . ?
C43 C44 C45 120.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
