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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_yj030_0m
_database_code_depnum_ccdc_archive 'CCDC 1974497'
loop_
_audit_author_name
_audit_author_address
'Jiong Yang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2019-12-28 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 Co4 N28 O4, 2(C H4 O)'
_chemical_formula_sum            'C50 H44 Co4 N28 O6'
_chemical_formula_weight         1368.85
_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'
Co Co 0.3494 0.9721 '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                   14.3455(12)
_cell_length_b                   14.9749(12)
_cell_length_c                   15.6278(12)
_cell_angle_alpha                74.924(2)
_cell_angle_beta                 72.614(2)
_cell_angle_gamma                65.525(2)
_cell_volume                     2879.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.571
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 92329 reflections, Rint = 0.0521
 (58497 with I > 3sig(I), Rint = 0.0432)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_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  0.00
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10951
_reflns_number_total             13172
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.020
_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)+(0.0659P)²+1.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1100
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7489(7)
 0.2511(7)
2. 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
3. Rigid bond restraints
 N19, N20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C25(H25), C14(H14), C8(H8), C28(H28), C3(H3), C12(H12),
 C4(H4), C9(H9), C48(H48), C35(H35), C45(H45), C1(H1), C13(H13), C38(H38),
 C2(H2), C40(H40), C24(H24), C37(H37), C47(H47), C10(H10), C44(H44), C33(H33),
 C32(H32), C46(H46), C15(H15), C39(H39), C16(H16), C20(H20), C34(H34), C21(H21),
  C22(H22), C11(H11), C36(H36), C23(H23)
4.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
4.c Idealised tetrahedral OH refined as rotating group:
 O6(H6), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co3 Co 0.15155(3) 0.82638(3) 0.27143(2) 0.01476(9) Uani 1 1 d . . . . .
Co1 Co 0.45331(3) 0.52644(3) 0.10104(2) 0.01455(9) Uani 1 1 d . . . . .
Co4 Co 0.07190(3) 0.89274(3) 0.46982(2) 0.01435(9) Uani 1 1 d . . . . .
Co2 Co 0.39397(3) 0.73712(3) 0.16324(2) 0.01558(9) Uani 1 1 d . . . . .
O3 O 0.11368(14) 0.72627(13) 0.22476(12) 0.0187(4) Uani 1 1 d . . . . .
O4 O 0.02007(15) 0.82237(14) 0.60210(13) 0.0221(4) Uani 1 1 d . . . . .
O1 O 0.31609(14) 0.51040(14) 0.19685(13) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.47312(15) 0.78359(15) 0.22912(13) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.50815(17) 0.38451(16) 0.18407(15) 0.0169(5) Uani 1 1 d . . . . .
N27 N -0.13299(18) 1.02700(16) 0.41306(16) 0.0193(5) Uani 1 1 d . . . . .
N15 N 0.29353(17) 0.70970(17) 0.28691(15) 0.0185(5) Uani 1 1 d . . . . .
N18 N 0.02909(17) 0.91880(16) 0.20302(15) 0.0163(4) Uani 1 1 d . . . . .
N23 N 0.19931(19) 0.98559(18) 0.31089(16) 0.0221(5) Uani 1 1 d . . . . .
N22 N 0.14915(18) 0.93347(17) 0.33832(15) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.35872(18) 0.67667(16) 0.07525(16) 0.0192(5) Uani 1 1 d . . . . .
N26 N -0.08029(17) 0.99882(17) 0.46860(15) 0.0183(5) Uani 1 1 d . . . . .
N8 N 0.50264(18) 0.58992(17) 0.18057(16) 0.0215(5) Uani 1 1 d . . . . .
N16 N 0.31204(19) 0.63016(18) 0.33505(16) 0.0217(5) Uani 1 1 d . . . . .
N25 N 0.21406(17) 0.78385(17) 0.50963(15) 0.0183(5) Uani 1 1 d . . . . .
N11 N 0.49188(18) 0.79884(17) 0.05585(15) 0.0204(5) Uani 1 1 d . . . . .
N13 N 0.24678(18) 0.93740(18) 0.09752(16) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.58765(18) 0.51579(17) -0.00207(15) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.28174(18) 0.71099(16) 0.04428(15) 0.0172(5) Uani 1 1 d . . . . .
N7 N 0.2084(2) 0.74510(19) 0.01273(17) 0.0270(6) Uani 1 1 d . . . . .
N19 N 0.05624(17) 0.79152(16) 0.40194(14) 0.0175(4) Uani 1 1 d . U . . .
N12 N 0.26059(18) 0.86927(17) 0.15545(16) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.65068(18) 0.55392(18) -0.01557(17) 0.0229(5) Uani 1 1 d . . . . .
N9 N 0.5845(2) 0.56469(17) 0.19853(17) 0.0255(5) Uani 1 1 d . . . . .
C41 C 0.1976(2) 0.7231(2) 0.58918(19) 0.0194(6) Uani 1 1 d . . . . .
C42 C 0.0875(2) 0.76012(19) 0.64253(18) 0.0190(6) Uani 1 1 d . . . . .
N24 N 0.2476(3) 1.0361(2) 0.2830(2) 0.0439(8) Uani 1 1 d . . . . .
C27 C -0.1082(2) 1.0254(2) 0.0876(2) 0.0265(6) Uani 1 1 d . . . . .
H27 H -0.1549 1.0622 0.0479 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4364(2) 0.3620(2) 0.25520(18) 0.0187(6) Uani 1 1 d . . . . .
C29 C -0.0100(2) 0.87201(19) 0.16715(18) 0.0174(5) Uani 1 1 d . . . . .
N17 N 0.3325(3) 0.5542(2) 0.38074(19) 0.0385(7) Uani 1 1 d . . . . .
N20 N -0.0235(2) 0.78857(19) 0.39858(16) 0.0253(5) Uani 1 1 d . U . . .
C6 C 0.3266(2) 0.4335(2) 0.25222(18) 0.0189(6) Uani 1 1 d . . . . .
C30 C 0.0360(2) 0.76173(19) 0.19047(17) 0.0157(5) Uani 1 1 d . . . . .
N14 N 0.2324(3) 1.0057(2) 0.0395(2) 0.0467(8) Uani 1 1 d . . . . .
C26 C -0.0694(2) 1.0731(2) 0.1249(2) 0.0245(6) Uani 1 1 d . . . . .
H26 H -0.0892 1.1433 0.1115 0.029 Uiso 1 1 calc R . . . .
C25 C -0.0011(2) 1.0175(2) 0.1822(2) 0.0220(6) Uani 1 1 d . . . . .
H25 H 0.0253 1.0509 0.2077 0.026 Uiso 1 1 calc R . . . .
C14 C 0.5726(3) 0.8353(2) -0.0998(2) 0.0340(7) Uani 1 1 d . . . . .
H14 H 0.5756 0.8386 -0.1621 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2292(2) 0.3189(2) 0.3368(2) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.2899 0.2633 0.3192 0.032 Uiso 1 1 calc R . . . .
C7 C 0.2325(2) 0.4142(2) 0.31167(18) 0.0202(6) Uani 1 1 d . . . . .
C28 C -0.0781(2) 0.9226(2) 0.10890(19) 0.0224(6) Uani 1 1 d . . . . .
H28 H -0.1037 0.8879 0.0841 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5694(2) 0.2228(2) 0.3179(2) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.5910 0.1684 0.3643 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5354(2) 0.8229(2) 0.1809(2) 0.0208(6) Uani 1 1 d . . . . .
C12 C 0.1430(2) 0.4958(2) 0.33690(19) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.1449 0.5608 0.3193 0.028 Uiso 1 1 calc R . . . .
N28 N -0.1857(2) 1.0566(2) 0.3614(2) 0.0359(7) Uani 1 1 d . . . . .
C31 C -0.0066(2) 0.69438(19) 0.17399(18) 0.0178(5) Uani 1 1 d . . . . .
C4 C 0.4643(2) 0.2831(2) 0.3248(2) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.4126 0.2708 0.3758 0.032 Uiso 1 1 calc R . . . .
C9 C 0.1370(3) 0.3057(3) 0.3877(2) 0.0323(7) Uani 1 1 d . . . . .
H9 H 0.1344 0.2410 0.4052 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5869(2) 0.8616(2) 0.2244(2) 0.0232(6) Uani 1 1 d . . . . .
C48 C -0.0485(2) 0.7441(2) 0.7790(2) 0.0290(7) Uani 1 1 d . . . . .
H48 H -0.0972 0.7705 0.7406 0.035 Uiso 1 1 calc R . . . .
C35 C -0.1504(2) 0.6475(2) 0.1805(2) 0.0277(7) Uani 1 1 d . . . . .
H35 H -0.2237 0.6625 0.1911 0.033 Uiso 1 1 calc R . . . .
C45 C 0.0936(3) 0.6688(2) 0.8922(2) 0.0295(7) Uani 1 1 d . . . . .
H45 H 0.1421 0.6428 0.9308 0.035 Uiso 1 1 calc R . . . .
C43 C 0.0574(2) 0.7281(2) 0.74197(18) 0.0204(6) Uani 1 1 d . . . . .
C1 C 0.6092(2) 0.3254(2) 0.1783(2) 0.0215(6) Uani 1 1 d . . . . .
H1 H 0.6602 0.3405 0.1282 0.026 Uiso 1 1 calc R . . . .
C17 C 0.5556(2) 0.8286(2) 0.0801(2) 0.0217(6) Uani 1 1 d . . . . .
C13 C 0.5011(2) 0.8017(2) -0.0322(2) 0.0282(7) Uani 1 1 d . . . . .
H13 H 0.4568 0.7798 -0.0494 0.034 Uiso 1 1 calc R . . . .
C38 C 0.3961(2) 0.6805(2) 0.4839(2) 0.0309(7) Uani 1 1 d . . . . .
H38 H 0.4650 0.6694 0.4478 0.037 Uiso 1 1 calc R . . . .
C2 C 0.6420(2) 0.2429(2) 0.2430(2) 0.0275(7) Uani 1 1 d . . . . .
H2 H 0.7139 0.2007 0.2357 0.033 Uiso 1 1 calc R . . . .
N21 N -0.0992(2) 0.7825(3) 0.3941(2) 0.0450(8) Uani 1 1 d . . . . .
C40 C 0.2776(2) 0.6360(2) 0.6148(2) 0.0281(7) Uani 1 1 d . . . . .
H40 H 0.2636 0.5914 0.6681 0.034 Uiso 1 1 calc R . . . .
C24 C 0.6065(2) 0.8130(2) 0.3098(2) 0.0284(7) Uani 1 1 d . . . . .
H24 H 0.5880 0.7564 0.3377 0.034 Uiso 1 1 calc R . . . .
C37 C 0.3114(2) 0.7633(2) 0.4596(2) 0.0225(6) Uani 1 1 d . . . . .
H37 H 0.3235 0.8069 0.4049 0.027 Uiso 1 1 calc R . . . .
C47 C -0.0825(3) 0.7213(2) 0.8724(2) 0.0354(8) Uani 1 1 d . . . . .
H47 H -0.1542 0.7305 0.8978 0.043 Uiso 1 1 calc R . . . .
C10 C 0.0487(2) 0.3874(3) 0.4129(2) 0.0335(7) Uani 1 1 d . . . . .
H10 H -0.0143 0.3783 0.4479 0.040 Uiso 1 1 calc R . . . .
C44 C 0.1280(2) 0.6906(2) 0.7990(2) 0.0249(6) Uani 1 1 d . . . . .
H44 H 0.2001 0.6800 0.7739 0.030 Uiso 1 1 calc R . . . .
C33 C 0.0277(3) 0.5342(2) 0.1409(2) 0.0273(7) Uani 1 1 d . . . . .
H33 H 0.0759 0.4721 0.1237 0.033 Uiso 1 1 calc R . . . .
C32 C 0.0645(2) 0.6024(2) 0.15014(19) 0.0208(6) Uani 1 1 d . . . . .
H32 H 0.1378 0.5868 0.1403 0.025 Uiso 1 1 calc R . . . .
C46 C -0.0111(3) 0.6849(2) 0.9285(2) 0.0342(8) Uani 1 1 d . . . . .
H46 H -0.0348 0.6710 0.9924 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6389(3) 0.8636(2) -0.0747(2) 0.0356(8) Uani 1 1 d . . . . .
H15 H 0.6888 0.8868 -0.1196 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3782(3) 0.6155(2) 0.5610(2) 0.0332(7) Uani 1 1 d . . . . .
H39 H 0.4341 0.5570 0.5774 0.040 Uiso 1 1 calc R . . . .
N10 N 0.6662(3) 0.5392(2) 0.2161(3) 0.0554(10) Uani 1 1 d . . . . .
C16 C 0.6327(2) 0.8582(2) 0.0169(2) 0.0302(7) Uani 1 1 d . . . . .
H16 H 0.6801 0.8744 0.0357 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6112(2) 0.9469(2) 0.1849(2) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.5975 0.9810 0.1270 0.038 Uiso 1 1 calc R . . . .
C34 C -0.0800(2) 0.5562(2) 0.1570(2) 0.0282(7) Uani 1 1 d . . . . .
H34 H -0.1050 0.5087 0.1517 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6556(3) 0.9811(2) 0.2314(3) 0.0370(8) Uani 1 1 d . . . . .
H21 H 0.6709 1.0397 0.2055 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6776(3) 0.9315(3) 0.3140(3) 0.0417(9) Uani 1 1 d . . . . .
H22 H 0.7097 0.9547 0.3441 0.050 Uiso 1 1 calc R . . . .
C11 C 0.0516(2) 0.4819(2) 0.3876(2) 0.0293(7) Uani 1 1 d . . . . .
H11 H -0.0093 0.5374 0.4050 0.035 Uiso 1 1 calc R . . . .
C36 C -0.1142(2) 0.7170(2) 0.18856(19) 0.0229(6) Uani 1 1 d . . . . .
H36 H -0.1626 0.7799 0.2040 0.027 Uiso 1 1 calc R . . . .
N4 N 0.7115(2) 0.5895(3) -0.0282(2) 0.0511(9) Uani 1 1 d . . . . .
C23 C 0.6531(3) 0.8469(3) 0.3542(2) 0.0372(8) Uani 1 1 d . . . . .
H23 H 0.6681 0.8126 0.4118 0.045 Uiso 1 1 calc R . . . .
O6 O 0.34567(19) 0.3858(2) 0.52687(19) 0.0525(7) Uani 1 1 d . . . . .
H6 H 0.3599 0.4334 0.4913 0.079 Uiso 1 1 calc GR . . . .
C49 C 0.2368(3) 0.4172(3) 0.5645(3) 0.0471(9) Uani 1 1 d . . . . .
H49A H 0.1992 0.4270 0.5178 0.071 Uiso 1 1 calc GR . . . .
H49B H 0.2136 0.4798 0.5872 0.071 Uiso 1 1 calc GR . . . .
H49C H 0.2221 0.3665 0.6147 0.071 Uiso 1 1 calc GR . . . .
O5 O 0.3930(2) 1.0833(2) 0.3404(2) 0.0581(8) Uani 1 1 d . . . . .
H5 H 0.3500 1.0758 0.3190 0.087 Uiso 1 1 calc GR . . . .
C50 C 0.3778(5) 1.0480(4) 0.4336(3) 0.0839(17) Uani 1 1 d . . . . .
H50A H 0.3876 0.9776 0.4441 0.126 Uiso 1 1 calc GR . . . .
H50B H 0.3064 1.0859 0.4637 0.126 Uiso 1 1 calc GR . . . .
H50C H 0.4286 1.0559 0.4584 0.126 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
Co3 O3 2.1343(18) . ?
Co3 N15 2.094(2) . ?
Co3 N18 2.117(2) . ?
Co3 N22 2.114(2) . ?
Co3 N19 2.162(2) . ?
Co3 N12 2.163(2) . ?
Co1 O1 2.1488(19) . ?
Co1 N1 2.147(2) . ?
Co1 N5 2.095(2) . ?
Co1 N8 2.156(2) . ?
Co1 N2 2.088(2) . ?
Co1 N2 2.121(2) 2_665 ?
Co4 O4 2.1295(19) . ?
Co4 N22 2.090(2) . ?
Co4 N26 2.150(2) 2_576 ?
Co4 N26 2.104(2) . ?
Co4 N25 2.163(2) . ?
Co4 N19 2.176(2) . ?
Co2 O2 2.1352(19) . ?
Co2 N15 2.096(2) . ?
Co2 N5 2.100(2) . ?
Co2 N8 2.111(2) . ?
Co2 N11 2.122(2) . ?
Co2 N12 2.114(2) . ?
O3 C30 1.237(3) . ?
O4 C42 1.231(3) . ?
O1 C6 1.230(3) . ?
O2 C18 1.231(3) . ?
N1 C5 1.348(3) . ?
N1 C1 1.339(3) . ?
N27 N26 1.200(3) . ?
N27 N28 1.149(3) . ?
N15 N16 1.203(3) . ?
N18 C29 1.355(3) . ?
N18 C25 1.335(3) . ?
N23 N22 1.191(3) . ?
N23 N24 1.151(3) . ?
N5 N6 1.199(3) . ?
N26 Co4 2.150(2) 2_576 ?
N8 N9 1.173(3) . ?
N16 N17 1.148(3) . ?
N25 C41 1.357(4) . ?
N25 C37 1.331(4) . ?
N11 C17 1.344(4) . ?
N11 C13 1.334(4) . ?
N13 N12 1.166(3) . ?
N13 N14 1.169(4) . ?
N2 Co1 2.121(2) 2_665 ?
N2 N3 1.200(3) . ?
N6 N7 1.160(3) . ?
N19 N20 1.181(3) . ?
N3 N4 1.145(4) . ?
N9 N10 1.167(4) . ?
C41 C42 1.492(4) . ?
C41 C40 1.394(4) . ?
C42 C43 1.488(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.380(4) . ?
C27 C28 1.391(4) . ?
C5 C6 1.500(4) . ?
C5 C4 1.393(4) . ?
C29 C30 1.491(4) . ?
C29 C28 1.384(4) . ?
N20 N21 1.149(4) . ?
C6 C7 1.484(4) . ?
C30 C31 1.482(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(4) . ?
C14 C15 1.372(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.394(4) . ?
C8 C9 1.389(4) . ?
C7 C12 1.395(4) . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C3 C2 1.376(4) . ?
C18 C19 1.485(4) . ?
C18 C17 1.501(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C31 C32 1.397(4) . ?
C31 C36 1.395(4) . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C19 C24 1.392(4) . ?
C19 C20 1.401(4) . ?
C48 H48 0.9500 . ?
C48 C43 1.395(4) . ?
C48 C47 1.392(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.385(4) . ?
C35 C36 1.387(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.390(4) . ?
C45 C46 1.377(5) . ?
C43 C44 1.393(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(4) . ?
C17 C16 1.386(4) . ?
C13 H13 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.393(4) . ?
C38 C39 1.370(5) . ?
C2 H2 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(4) . ?
C37 H37 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.393(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C44 H44 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.382(4) . ?
C33 C34 1.396(4) . ?
C32 H32 0.9500 . ?
C46 H46 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.393(5) . ?
C34 H34 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.366(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C11 H11 0.9500 . ?
C36 H36 0.9500 . ?
C23 H23 0.9500 . ?
O6 H6 0.8400 . ?
O6 C49 1.411(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C50 1.399(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O3 Co3 N19 86.58(8) . . ?
O3 Co3 N12 103.38(8) . . ?
N15 Co3 O3 87.19(8) . . ?
N15 Co3 N18 155.04(9) . . ?
N15 Co3 N22 102.81(9) . . ?
N15 Co3 N19 98.22(9) . . ?
N15 Co3 N12 78.42(9) . . ?
N18 Co3 O3 75.26(8) . . ?
N18 Co3 N19 98.29(8) . . ?
N18 Co3 N12 88.39(9) . . ?
N22 Co3 O3 165.13(8) . . ?
N22 Co3 N18 98.12(9) . . ?
N22 Co3 N19 81.17(8) . . ?
N22 Co3 N12 89.54(9) . . ?
N19 Co3 N12 169.21(9) . . ?
O1 Co1 N8 99.04(8) . . ?
N1 Co1 O1 74.41(8) . . ?
N1 Co1 N8 89.56(9) . . ?
N5 Co1 O1 85.43(8) . . ?
N5 Co1 N1 155.16(9) . . ?
N5 Co1 N8 79.27(9) . . ?
N5 Co1 N2 94.32(9) . 2_665 ?
N2 Co1 O1 89.19(8) 2_665 . ?
N2 Co1 O1 167.55(8) . . ?
N2 Co1 N1 99.65(9) 2_665 . ?
N2 Co1 N1 100.01(9) . . ?
N2 Co1 N5 102.45(9) . . ?
N2 Co1 N8 91.96(9) . . ?
N2 Co1 N8 169.06(9) 2_665 . ?
N2 Co1 N2 80.69(9) . 2_665 ?
O4 Co4 N26 88.67(8) . 2_576 ?
O4 Co4 N25 75.23(8) . . ?
O4 Co4 N19 93.60(8) . . ?
N22 Co4 O4 168.01(8) . . ?
N22 Co4 N26 99.84(9) . . ?
N22 Co4 N26 97.01(9) . 2_576 ?
N22 Co4 N25 94.09(9) . . ?
N22 Co4 N19 81.37(9) . . ?
N26 Co4 O4 91.42(8) . . ?
N26 Co4 N26 81.48(9) . 2_576 ?
N26 Co4 N25 164.70(9) . . ?
N26 Co4 N25 90.61(8) 2_576 . ?
N26 Co4 N19 95.16(8) . . ?
N26 Co4 N19 176.00(8) 2_576 . ?
N25 Co4 N19 93.15(8) . . ?
N15 Co2 O2 91.13(8) . . ?
N15 Co2 N5 102.32(9) . . ?
N15 Co2 N8 91.56(9) . . ?
N15 Co2 N11 163.27(9) . . ?
N15 Co2 N12 79.48(9) . . ?
N5 Co2 O2 163.78(8) . . ?
N5 Co2 N8 80.20(9) . . ?
N5 Co2 N11 92.82(9) . . ?
N5 Co2 N12 92.94(9) . . ?
N8 Co2 O2 90.54(8) . . ?
N8 Co2 N11 98.07(9) . . ?
N8 Co2 N12 167.37(9) . . ?
N11 Co2 O2 75.21(8) . . ?
N12 Co2 O2 98.46(8) . . ?
N12 Co2 N11 92.81(9) . . ?
C30 O3 Co3 117.31(16) . . ?
C42 O4 Co4 117.66(18) . . ?
C6 O1 Co1 118.36(17) . . ?
C18 O2 Co2 117.75(18) . . ?
C5 N1 Co1 116.23(17) . . ?
C1 N1 Co1 124.60(19) . . ?
C1 N1 C5 118.3(2) . . ?
N28 N27 N26 177.7(3) . . ?
Co3 N15 Co2 101.64(10) . . ?
N16 N15 Co3 131.44(19) . . ?
N16 N15 Co2 123.10(19) . . ?
C29 N18 Co3 116.26(17) . . ?
C25 N18 Co3 124.80(18) . . ?
C25 N18 C29 118.2(2) . . ?
N24 N23 N22 178.9(3) . . ?
Co4 N22 Co3 100.49(10) . . ?
N23 N22 Co3 126.81(19) . . ?
N23 N22 Co4 130.77(19) . . ?
Co1 N5 Co2 101.13(10) . . ?
N6 N5 Co1 127.33(18) . . ?
N6 N5 Co2 127.21(18) . . ?
Co4 N26 Co4 98.52(9) . 2_576 ?
N27 N26 Co4 118.68(18) . 2_576 ?
N27 N26 Co4 131.35(19) . . ?
Co2 N8 Co1 98.81(10) . . ?
N9 N8 Co1 129.7(2) . . ?
N9 N8 Co2 126.2(2) . . ?
N17 N16 N15 178.1(3) . . ?
C41 N25 Co4 114.23(18) . . ?
C37 N25 Co4 126.79(19) . . ?
C37 N25 C41 118.3(2) . . ?
C17 N11 Co2 116.32(18) . . ?
C13 N11 Co2 124.8(2) . . ?
C13 N11 C17 118.6(3) . . ?
N12 N13 N14 179.6(3) . . ?
Co1 N2 Co1 99.31(9) . 2_665 ?
N3 N2 Co1 129.70(19) . . ?
N3 N2 Co1 126.63(19) . 2_665 ?
N7 N6 N5 178.6(3) . . ?
Co3 N19 Co4 96.37(9) . . ?
N20 N19 Co3 114.57(18) . . ?
N20 N19 Co4 125.78(18) . . ?
Co2 N12 Co3 98.83(10) . . ?
N13 N12 Co3 130.8(2) . . ?
N13 N12 Co2 129.4(2) . . ?
N4 N3 N2 179.4(4) . . ?
N10 N9 N8 179.7(4) . . ?
N25 C41 C42 112.8(2) . . ?
N25 C41 C40 121.6(3) . . ?
C40 C41 C42 125.7(3) . . ?
O4 C42 C41 117.7(2) . . ?
O4 C42 C43 119.4(3) . . ?
C43 C42 C41 122.9(2) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
N1 C5 C6 112.6(2) . . ?
N1 C5 C4 122.4(3) . . ?
C4 C5 C6 125.0(3) . . ?
N18 C29 C30 112.6(2) . . ?
N18 C29 C28 122.5(2) . . ?
C28 C29 C30 124.7(2) . . ?
N21 N20 N19 177.5(3) . . ?
O1 C6 C5 117.3(2) . . ?
O1 C6 C7 119.8(2) . . ?
C7 C6 C5 122.8(2) . . ?
O3 C30 C29 117.3(2) . . ?
O3 C30 C31 119.5(2) . . ?
C31 C30 C29 123.2(2) . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
N18 C25 C26 122.6(3) . . ?
N18 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C15 C14 C13 118.5(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C6 117.8(3) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 H28 120.8 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
O2 C18 C19 119.1(3) . . ?
O2 C18 C17 117.5(2) . . ?
C19 C18 C17 123.4(2) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C32 C31 C30 117.7(2) . . ?
C36 C31 C30 122.0(2) . . ?
C36 C31 C32 120.0(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C24 C19 C18 117.7(3) . . ?
C24 C19 C20 119.7(3) . . ?
C20 C19 C18 122.6(3) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C43 119.7(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.7(3) . . ?
C48 C43 C42 117.0(3) . . ?
C44 C43 C42 123.1(3) . . ?
C44 C43 C48 119.7(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
N11 C17 C18 112.8(2) . . ?
N11 C17 C16 122.1(3) . . ?
C16 C17 C18 125.1(3) . . ?
N11 C13 C14 122.7(3) . . ?
N11 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C39 C38 C37 118.7(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C41 C40 H40 120.6 . . ?
C39 C40 C41 118.7(3) . . ?
C39 C40 H40 120.6 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
N25 C37 C38 122.9(3) . . ?
N25 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(3) . . ?
C46 C47 H47 120.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C49 O6 H6 109.5 . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O5 H5 109.5 . . ?
O5 C50 H50A 109.5 . . ?
O5 C50 H50B 109.5 . . ?
O5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7489(7)
2 0.2511(7)

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

data_mo_yj025_0m
_database_code_depnum_ccdc_archive 'CCDC 1974498'
loop_
_audit_author_name
_audit_author_address
'Jiong Yang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2019-12-28 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-03-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H18 Fe2 N14 O2'
_chemical_formula_sum            'C24 H18 Fe2 N14 O2'
_chemical_formula_weight         646.22
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4817(11)
_cell_length_b                   10.8265(11)
_cell_length_c                   13.7875(13)
_cell_angle_alpha                67.790(3)
_cell_angle_beta                 82.931(3)
_cell_angle_gamma                66.883(3)
_cell_volume                     1331.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1753 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.8943. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5373
_reflns_number_total             6098
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.191
_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)+(0.0390P)²+0.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0864
_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:
 C13(H13), C16(H16), C15(H15), C4(H4), C14(H14), C1(H1), C8(H8), C3(H3),
 C2(H2), C12(H12), C20(H20), C9(H9), C24(H24), C10(H10), C23(H23), C21(H21),
 C11(H11), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60118(3) 0.53869(3) 0.40182(2) 0.01258(8) Uani 1 1 d . . . . .
Fe2 Fe 0.86779(3) 0.61590(3) 0.42322(2) 0.01420(8) Uani 1 1 d . . . . .
O2 O 0.86149(14) 0.77367(14) 0.26798(11) 0.0188(3) Uani 1 1 d . . . . .
O1 O 0.59541(15) 0.67765(15) 0.22772(11) 0.0215(3) Uani 1 1 d . . . . .
N9 N 0.88087(16) 0.40921(17) 0.31693(13) 0.0175(3) Uani 1 1 d . . . . .
N1 N 0.57262(16) 0.42649(17) 0.31179(13) 0.0166(3) Uani 1 1 d . . . . .
N14 N 0.86224(16) 0.80672(17) 0.44622(13) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.61179(16) 0.38184(17) 0.55368(12) 0.0155(3) Uani 1 1 d . . . . .
N5 N 0.64240(16) 0.70030(17) 0.42489(13) 0.0156(3) Uani 1 1 d . . . . .
N11 N 0.91152(17) 0.49102(18) 0.58350(13) 0.0189(3) Uani 1 1 d . . . . .
N12 N 0.83824(18) 0.48146(17) 0.65616(13) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.70942(17) 0.28746(17) 0.60871(13) 0.0181(3) Uani 1 1 d . . . . .
N8 N 0.82676(17) 0.46270(18) 0.38020(13) 0.0182(3) Uani 1 1 d . . . . .
N10 N 0.9316(2) 0.3533(2) 0.25707(15) 0.0291(4) Uani 1 1 d . . . . .
N6 N 0.57000(19) 0.82377(19) 0.37960(16) 0.0278(4) Uani 1 1 d . . . . .
C5 C 0.59114(19) 0.4748(2) 0.20739(15) 0.0173(4) Uani 1 1 d . . . . .
C6 C 0.6196(2) 0.6099(2) 0.16874(15) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.8481(2) 0.8246(2) 0.53837(16) 0.0208(4) Uani 1 1 d . . . . .
H13 H 0.8478 0.7464 0.6004 0.025 Uiso 1 1 calc R . . . .
N4 N 0.8015(2) 0.1957(2) 0.66082(17) 0.0350(5) Uani 1 1 d . . . . .
C17 C 0.86006(19) 0.9192(2) 0.35861(15) 0.0161(4) Uani 1 1 d . . . . .
C16 C 0.8456(2) 1.0512(2) 0.36082(16) 0.0210(4) Uani 1 1 d . . . . .
H16 H 0.8440 1.1288 0.2977 0.025 Uiso 1 1 calc R . . . .
C7 C 0.6709(2) 0.6635(2) 0.06193(15) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.8334(2) 1.0675(2) 0.45715(17) 0.0247(4) Uani 1 1 d . . . . .
H15 H 0.8249 1.1561 0.4611 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5716(2) 0.4115(2) 0.14274(17) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.5874 0.4463 0.0698 0.029 Uiso 1 1 calc R . . . .
C18 C 0.86450(19) 0.8899(2) 0.26041(15) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.8339(2) 0.9535(2) 0.54677(17) 0.0251(4) Uani 1 1 d . . . . .
H14 H 0.8246 0.9626 0.6134 0.030 Uiso 1 1 calc R . . . .
C19 C 0.8617(2) 1.0014(2) 0.15658(15) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.5322(2) 0.3150(2) 0.35271(17) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.5196 0.2797 0.4261 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7707(2) 0.5701(2) 0.01819(17) 0.0266(5) Uani 1 1 d . . . . .
H8 H 0.8053 0.4692 0.0561 0.032 Uiso 1 1 calc R . . . .
N13 N 0.7665(2) 0.4738(2) 0.72735(16) 0.0438(6) Uani 1 1 d . . . . .
C3 C 0.5285(2) 0.2966(2) 0.18665(18) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.5137 0.2516 0.1441 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5078(2) 0.2487(2) 0.29231(19) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.4770 0.1711 0.3238 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6211(2) 0.8114(2) 0.00588(16) 0.0241(4) Uani 1 1 d . . . . .
H12 H 0.5550 0.8754 0.0360 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7677(2) 1.0299(2) 0.08021(17) 0.0282(5) Uani 1 1 d . . . . .
H20 H 0.7089 0.9772 0.0952 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8190(3) 0.6253(3) -0.08055(18) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.8881 0.5623 -0.1099 0.039 Uiso 1 1 calc R . . . .
C24 C 0.9503(2) 1.0763(2) 0.13311(17) 0.0260(5) Uani 1 1 d . . . . .
H24 H 1.0148 1.0569 0.1847 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7666(3) 0.7723(3) -0.13648(18) 0.0336(5) Uani 1 1 d . . . . .
H10 H 0.7986 0.8095 -0.2047 0.040 Uiso 1 1 calc R . . . .
C23 C 0.9439(3) 1.1788(2) 0.03435(19) 0.0331(5) Uani 1 1 d . . . . .
H23 H 1.0054 1.2286 0.0178 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7604(3) 1.1350(3) -0.01750(18) 0.0362(6) Uani 1 1 d . . . . .
H21 H 0.6948 1.1563 -0.0690 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6679(3) 0.8652(3) -0.09346(17) 0.0311(5) Uani 1 1 d . . . . .
H11 H 0.6322 0.9659 -0.1322 0.037 Uiso 1 1 calc R . . . .
C22 C 0.8484(3) 1.2091(3) -0.04037(18) 0.0369(6) Uani 1 1 d . . . . .
H22 H 0.8432 1.2811 -0.1076 0.044 Uiso 1 1 calc R . . . .
N7 N 0.5001(3) 0.9406(2) 0.3363(3) 0.0694(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.2941(14) . ?
Fe1 N1 2.1501(16) . ?
Fe1 N2 2.1216(16) . ?
Fe1 N2 2.1573(16) 2_666 ?
Fe1 N5 2.0970(16) . ?
Fe1 N8 2.2002(16) . ?
Fe2 O2 2.1647(14) . ?
Fe2 N14 2.1835(16) . ?
Fe2 N5 2.1735(16) . ?
Fe2 N11 2.1506(17) 2_766 ?
Fe2 N11 2.1036(17) . ?
Fe2 N8 2.1576(16) . ?
O2 C18 1.235(2) . ?
O1 C6 1.232(2) . ?
N9 N8 1.192(2) . ?
N9 N10 1.161(2) . ?
N1 C5 1.351(3) . ?
N1 C1 1.335(3) . ?
N14 C13 1.338(3) . ?
N14 C17 1.347(2) . ?
N2 Fe1 2.1573(16) 2_666 ?
N2 N3 1.205(2) . ?
N5 N6 1.201(2) . ?
N11 Fe2 2.1507(16) 2_766 ?
N11 N12 1.183(2) . ?
N12 N13 1.158(3) . ?
N3 N4 1.146(2) . ?
N6 N7 1.141(3) . ?
C5 C6 1.493(3) . ?
C5 C4 1.386(3) . ?
C6 C7 1.483(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C17 C16 1.389(3) . ?
C17 C18 1.494(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C18 C19 1.478(3) . ?
C14 H14 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.394(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.370(3) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?

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
N1 Fe1 O1 72.10(6) . . ?
N1 Fe1 N2 96.71(6) . 2_666 ?
N1 Fe1 N8 92.38(6) . . ?
N2 Fe1 O1 170.35(6) . . ?
N2 Fe1 O1 103.55(6) 2_666 . ?
N2 Fe1 N1 98.59(6) . . ?
N2 Fe1 N2 79.66(6) . 2_666 ?
N2 Fe1 N8 170.16(6) 2_666 . ?
N2 Fe1 N8 95.30(6) . . ?
N5 Fe1 O1 83.80(6) . . ?
N5 Fe1 N1 155.60(6) . . ?
N5 Fe1 N2 105.28(6) . . ?
N5 Fe1 N2 92.50(6) . 2_666 ?
N5 Fe1 N8 80.61(6) . . ?
N8 Fe1 O1 82.81(6) . . ?
O2 Fe2 N14 73.95(6) . . ?
O2 Fe2 N5 90.52(6) . . ?
N5 Fe2 N14 88.42(6) . . ?
N11 Fe2 O2 162.60(6) . . ?
N11 Fe2 O2 91.01(6) 2_766 . ?
N11 Fe2 N14 99.48(6) 2_766 . ?
N11 Fe2 N14 91.88(6) . . ?
N11 Fe2 N5 99.30(6) . . ?
N11 Fe2 N5 172.07(6) 2_766 . ?
N11 Fe2 N11 81.24(7) . 2_766 ?
N11 Fe2 N8 97.19(7) . . ?
N11 Fe2 N8 92.19(6) 2_766 . ?
N8 Fe2 O2 98.66(6) . . ?
N8 Fe2 N14 166.20(6) . . ?
N8 Fe2 N5 79.89(6) . . ?
C18 O2 Fe2 118.26(12) . . ?
C6 O1 Fe1 113.68(12) . . ?
N10 N9 N8 177.5(2) . . ?
C5 N1 Fe1 118.33(13) . . ?
C1 N1 Fe1 123.58(14) . . ?
C1 N1 C5 118.04(17) . . ?
C13 N14 Fe2 125.28(13) . . ?
C13 N14 C17 118.24(16) . . ?
C17 N14 Fe2 116.17(12) . . ?
Fe1 N2 Fe1 100.34(6) . 2_666 ?
N3 N2 Fe1 131.37(13) . . ?
N3 N2 Fe1 127.40(13) . 2_666 ?
Fe1 N5 Fe2 100.73(6) . . ?
N6 N5 Fe1 118.53(14) . . ?
N6 N5 Fe2 124.10(14) . . ?
Fe2 N11 Fe2 98.75(7) . 2_766 ?
N12 N11 Fe2 131.23(14) . . ?
N12 N11 Fe2 130.01(14) . 2_766 ?
N13 N12 N11 179.1(2) . . ?
N4 N3 N2 178.6(2) . . ?
Fe2 N8 Fe1 98.01(6) . . ?
N9 N8 Fe1 122.76(13) . . ?
N9 N8 Fe2 129.75(13) . . ?
N7 N6 N5 179.2(2) . . ?
N1 C5 C6 113.25(16) . . ?
N1 C5 C4 122.35(19) . . ?
C4 C5 C6 124.10(18) . . ?
O1 C6 C5 117.62(17) . . ?
O1 C6 C7 121.05(18) . . ?
C7 C6 C5 121.30(17) . . ?
N14 C13 H13 118.8 . . ?
N14 C13 C14 122.49(19) . . ?
C14 C13 H13 118.8 . . ?
N14 C17 C16 122.50(18) . . ?
N14 C17 C18 113.17(16) . . ?
C16 C17 C18 124.19(17) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.62(18) . . ?
C15 C16 H16 120.7 . . ?
C8 C7 C6 121.71(18) . . ?
C12 C7 C6 118.59(18) . . ?
C12 C7 C8 119.65(19) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.07(18) . . ?
C14 C15 H15 120.5 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.7(2) . . ?
C3 C4 H4 120.6 . . ?
O2 C18 C17 118.27(17) . . ?
O2 C18 C19 120.78(17) . . ?
C19 C18 C17 120.78(16) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.06(19) . . ?
C15 C14 H14 120.5 . . ?
C20 C19 C18 118.00(19) . . ?
C24 C19 C18 122.17(19) . . ?
C24 C19 C20 119.82(19) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(2) . . ?
C2 C1 H1 118.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.00(19) . . ?
C2 C3 H3 120.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
