# 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 
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data_papy_110K
_database_code_depnum_ccdc_archive 'CCDC 2247067'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H68 Co2 Fe4 N36, 3(O)'
_chemical_formula_sum            'C100 H68 Co2 Fe4 N36 O3'
_chemical_formula_weight         2163.16
_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'
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                   13.5731(7)
_cell_length_b                   14.3430(7)
_cell_length_c                   15.6188(7)
_cell_angle_alpha                113.6750(10)
_cell_angle_beta                 109.519(2)
_cell_angle_gamma                99.1830(10)
_cell_volume                     2468.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19158
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6140
_reflns_number_total             8670
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.368
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.065
_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)+(0.0864P)²+2.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1B) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
 Fixed Sof: O2(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C19(H19), C40(H40), C28(H28), C9(H9), C20(H20), C27(H27),
 C35(H35), C18(H18), C33(H33), C49(H49), C22(H22), C48(H48), C32(H32), C25(H25),
  C30(H30), C26(H26), C50(H50), C36(H36), C41(H41), C10(H10), C47(H47),
 C21(H21), C43(H43), C17(H17), C37(H37), C46(H46), C38(H38), C12(H12), C39(H39),
  C16(H16), C15(H15), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.500000 0.500000 0.0100(2) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0098(2) Uani 1 2 d S T P . .
Fe2 Fe 0.67594(6) 0.55636(6) 0.28816(5) 0.0119(2) Uani 1 1 d . . . . .
Fe1 Fe 0.24963(6) 0.69225(6) 0.41398(6) 0.0137(2) Uani 1 1 d . . . . .
N16 N 0.5880(3) 0.6535(3) 0.6030(3) 0.0125(9) Uani 1 1 d . . . . .
N12 N 0.5502(3) 0.5809(3) 0.2004(3) 0.0146(10) Uani 1 1 d . . . . .
N11 N 0.7451(4) 0.5949(3) 0.2072(3) 0.0143(9) Uani 1 1 d . . . . .
N1 N 0.0848(3) 0.5569(3) 0.4459(3) 0.0128(9) Uani 1 1 d . . . . .
N10 N 0.1689(4) 0.7931(3) 0.4045(3) 0.0177(10) Uani 1 1 d . . . . .
N2 N 0.3852(4) 0.5474(3) 0.4432(3) 0.0138(9) Uani 1 1 d . . . . .
N9 N 0.3560(3) 0.7890(3) 0.3984(3) 0.0159(10) Uani 1 1 d . . . . .
N5 N 0.8776(4) 0.5271(3) 0.4243(3) 0.0146(9) Uani 1 1 d . . . . .
N13 N 0.0539(3) 0.6462(3) 0.6210(3) 0.0153(10) Uani 1 1 d . . . . .
N14 N 0.1761(4) 0.9631(4) 0.8709(4) 0.0302(12) Uani 1 1 d . . . . .
N6 N 0.5576(3) 0.5118(3) 0.4089(3) 0.0135(9) Uani 1 1 d . . . . .
N7 N 0.5838(4) 0.3108(4) 0.1346(4) 0.0277(12) Uani 1 1 d . . . . .
N17 N 0.7632(4) 0.9858(4) 0.7999(4) 0.0235(11) Uani 1 1 d . . . . .
N18 N 0.7304(4) 1.0315(4) 0.8669(4) 0.0250(11) Uani 1 1 d . . . . .
N3 N 0.3674(4) 0.8484(4) 0.6511(4) 0.0266(12) Uani 1 1 d . . . . .
N4 N 0.1318(4) 0.5499(4) 0.1747(4) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.3325(4) 0.6015(4) 0.4276(4) 0.0143(11) Uani 1 1 d . . . . .
C23 C 0.6837(5) 0.6292(4) 0.1462(4) 0.0180(12) Uani 1 1 d . . . . .
C24 C 0.5724(4) 0.6212(4) 0.1407(4) 0.0194(12) Uani 1 1 d . . . . .
N15 N 0.1104(4) 0.9924(4) 0.9044(4) 0.0306(12) Uani 1 1 d . . . . .
C7 C 0.6188(4) 0.4024(4) 0.1892(4) 0.0174(12) Uani 1 1 d . . . . .
C6 C 0.6019(4) 0.5276(4) 0.3630(4) 0.0136(11) Uani 1 1 d . . . . .
C29 C 0.1601(5) 0.7090(4) 0.6689(4) 0.0212(13) Uani 1 1 d . . . . .
H29 H 0.210456 0.680662 0.645481 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3249(4) 0.7884(4) 0.5643(4) 0.0164(11) Uani 1 1 d . . . . .
C5 C 0.7998(4) 0.5369(4) 0.3694(4) 0.0147(11) Uani 1 1 d . . . . .
C44 C 0.5459(4) 0.7146(4) 0.6616(4) 0.0198(12) Uani 1 1 d . . . . .
H44 H 0.475862 0.681707 0.656051 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8451(4) 0.5960(4) 0.2122(4) 0.0182(12) Uani 1 1 d . . . . .
H19 H 0.887380 0.570076 0.253828 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7380(4) 0.7072(5) 0.3938(4) 0.0189(12) Uani 1 1 d . . . . .
C40 C 0.6860(4) 0.6995(4) 0.6113(4) 0.0177(12) Uani 1 1 d . . . . .
H40 H 0.717484 0.655439 0.572416 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4475(4) 0.5652(4) 0.1964(4) 0.0193(12) Uani 1 1 d . . . . .
H28 H 0.430758 0.537582 0.237846 0.023 Uiso 1 1 calc R . . . .
C13 C 0.3214(5) 0.8654(4) 0.3808(4) 0.0214(13) Uani 1 1 d . . . . .
C9 C 0.4530(4) 0.7822(4) 0.3997(4) 0.0216(13) Uani 1 1 d . . . . .
H9 H 0.477870 0.729165 0.413364 0.026 Uiso 1 1 calc R . . . .
C20 C 0.8904(5) 0.6327(5) 0.1602(5) 0.0267(14) Uani 1 1 d . . . . .
H20 H 0.962484 0.632879 0.166379 0.032 Uiso 1 1 calc R . . . .
C1 C 0.1444(4) 0.6057(4) 0.4303(4) 0.0130(11) Uani 1 1 d . . . . .
C27 C 0.3662(5) 0.5874(5) 0.1347(5) 0.0262(14) Uani 1 1 d . . . . .
H27 H 0.294236 0.573057 0.132260 0.031 Uiso 1 1 calc R . . . .
C35 C 0.2677(5) 1.1669(4) 1.0342(4) 0.0217(13) Uani 1 1 d . . . . .
H35 H 0.318340 1.139607 1.010535 0.026 Uiso 1 1 calc R . . . .
C18 C 0.0748(5) 0.7930(4) 0.4155(4) 0.0240(13) Uani 1 1 d . . . . .
H18 H 0.042459 0.740249 0.429396 0.029 Uiso 1 1 calc R . . . .
C33 C -0.0169(5) 0.6858(4) 0.6564(4) 0.0238(13) Uani 1 1 d . . . . .
H33 H -0.092854 0.641900 0.623375 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1287(5) 0.8532(4) 0.7850(4) 0.0236(13) Uani 1 1 d . . . . .
C14 C 0.2165(4) 0.8705(4) 0.3872(4) 0.0192(12) Uani 1 1 d . . . . .
C49 C 0.8215(5) 1.3029(4) 1.0862(5) 0.0264(14) Uani 1 1 d . . . . .
H49 H 0.809777 1.336107 1.146485 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7235(5) 0.6686(5) 0.0918(5) 0.0285(14) Uani 1 1 d . . . . .
H22 H 0.680057 0.694371 0.050762 0.034 Uiso 1 1 calc R . . . .
C42 C 0.7012(4) 0.8718(4) 0.7365(4) 0.0176(12) Uani 1 1 d . . . . .
N8 N 0.7783(4) 0.7972(4) 0.4599(4) 0.0356(14) Uani 1 1 d . . . . .
C48 C 0.8923(5) 1.3631(4) 1.0673(5) 0.0280(14) Uani 1 1 d . . . . .
H48 H 0.931656 1.437586 1.116547 0.034 Uiso 1 1 calc R . . . .
C32 C 0.0186(5) 0.7889(5) 0.7395(5) 0.0272(14) Uani 1 1 d . . . . .
H32 H -0.031605 0.814859 0.764790 0.033 Uiso 1 1 calc R . . . .
C4 C 0.1746(4) 0.6005(4) 0.2633(4) 0.0155(11) Uani 1 1 d . . . . .
C25 C 0.4934(5) 0.6460(5) 0.0782(5) 0.0309(15) Uani 1 1 d . . . . .
H25 H 0.510749 0.673386 0.036786 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2002(5) 0.8116(5) 0.7495(4) 0.0247(13) Uani 1 1 d . . . . .
H30 H 0.276492 0.853918 0.780837 0.030 Uiso 1 1 calc R . . . .
C45 C 0.7867(5) 1.1462(4) 0.9298(4) 0.0229(13) Uani 1 1 d . . . . .
C26 C 0.3899(5) 0.6307(5) 0.0766(5) 0.0310(15) Uani 1 1 d . . . . .
H26 H 0.335783 0.649551 0.036142 0.037 Uiso 1 1 calc R . . . .
C50 C 0.7675(5) 1.1939(4) 1.0168(4) 0.0249(13) Uani 1 1 d . . . . .
H50 H 0.717410 1.151555 1.028369 0.030 Uiso 1 1 calc R . . . .
C36 C 0.3027(5) 1.2709(5) 1.1137(4) 0.0255(13) Uani 1 1 d . . . . .
H36 H 0.378300 1.315585 1.145991 0.031 Uiso 1 1 calc R . . . .
C41 C 0.7440(5) 0.8096(4) 0.6748(4) 0.0219(13) Uani 1 1 d . . . . .
H41 H 0.811719 0.841543 0.675952 0.026 Uiso 1 1 calc R . . . .
C10 C 0.5192(5) 0.8491(5) 0.3820(5) 0.0318(15) Uani 1 1 d . . . . .
H10 H 0.588185 0.842160 0.383822 0.038 Uiso 1 1 calc R . . . .
C34 C 0.1580(5) 1.1027(4) 0.9891(4) 0.0238(13) Uani 1 1 d . . . . .
C47 C 0.9077(5) 1.3174(5) 0.9779(5) 0.0330(16) Uani 1 1 d . . . . .
H47 H 0.954275 1.360667 0.964134 0.040 Uiso 1 1 calc R . . . .
C21 C 0.8287(5) 0.6694(5) 0.0987(5) 0.0326(15) Uani 1 1 d . . . . .
H21 H 0.857721 0.694809 0.061529 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6013(5) 0.8244(4) 0.7299(4) 0.0210(12) Uani 1 1 d . . . . .
H43 H 0.570464 0.865945 0.771401 0.025 Uiso 1 1 calc R . . . .
C17 C 0.0232(5) 0.8669(5) 0.4074(5) 0.0309(15) Uani 1 1 d . . . . .
H17 H -0.043957 0.864126 0.414278 0.037 Uiso 1 1 calc R . . . .
C37 C 0.2285(5) 1.3110(5) 1.1472(4) 0.0271(14) Uani 1 1 d . . . . .
H37 H 0.253202 1.383589 1.201242 0.033 Uiso 1 1 calc R . . . .
C46 C 0.8542(5) 1.2079(5) 0.9093(5) 0.0294(14) Uani 1 1 d . . . . .
H46 H 0.863948 1.175217 0.847825 0.035 Uiso 1 1 calc R . . . .
C38 C 0.1202(5) 1.2474(5) 1.1032(5) 0.0292(15) Uani 1 1 d . . . . .
H38 H 0.069960 1.275201 1.127275 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3849(5) 0.9354(5) 0.3634(5) 0.0292(14) Uani 1 1 d . . . . .
H12 H 0.360187 0.989932 0.352678 0.035 Uiso 1 1 calc R . . . .
C39 C 0.0836(5) 1.1417(5) 1.0232(5) 0.0296(14) Uani 1 1 d . . . . .
H39 H 0.008376 1.096619 0.992149 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0714(6) 0.9446(5) 0.3891(6) 0.0417(18) Uani 1 1 d . . . . .
H16 H 0.037857 0.996572 0.383556 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1687(5) 0.9463(5) 0.3788(5) 0.0351(16) Uani 1 1 d . . . . .
H15 H 0.202558 0.999415 0.366045 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4836(5) 0.9259(5) 0.3617(5) 0.0335(16) Uani 1 1 d . . . . .
H11 H 0.526249 0.971261 0.346940 0.040 Uiso 1 1 calc R . . . .
O2 O 0.4897(8) 0.0883(7) -0.0172(10) 0.075(4) Uani 0.5 1 d . U . A -1
O1A O 0.2388(12) 1.0563(9) 0.6938(12) 0.095(7) Uani 0.514(15) 1 d . . . B 1
O1B O 0.3668(14) 1.0794(12) 0.7748(12) 0.121(7) Uani 0.486(15) 1 d . U . B 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
Co1 N1 1.900(4) . ?
Co1 N1 1.900(4) 2_566 ?
Co1 N5 1.890(5) 2_666 ?
Co1 N5 1.890(5) 1_455 ?
Co1 N13 1.977(4) . ?
Co1 N13 1.977(4) 2_566 ?
Co2 N16 1.973(4) . ?
Co2 N16 1.973(4) 2_666 ?
Co2 N2 1.891(5) 2_666 ?
Co2 N2 1.891(5) . ?
Co2 N6 1.886(4) . ?
Co2 N6 1.886(4) 2_666 ?
Fe2 N12 1.983(5) . ?
Fe2 N11 1.994(4) . ?
Fe2 C7 1.943(6) . ?
Fe2 C6 1.893(5) . ?
Fe2 C5 1.877(6) . ?
Fe2 C8 1.933(6) . ?
Fe1 N10 1.971(4) . ?
Fe1 N9 1.984(4) . ?
Fe1 C2 1.881(6) . ?
Fe1 C3 1.950(6) . ?
Fe1 C1 1.892(5) . ?
Fe1 C4 1.947(6) . ?
N16 C44 1.342(6) . ?
N16 C40 1.324(6) . ?
N12 C24 1.363(7) . ?
N12 C28 1.351(6) . ?
N11 C23 1.350(7) . ?
N11 C19 1.331(6) . ?
N1 C1 1.136(6) . ?
N10 C18 1.345(7) . ?
N10 C14 1.359(7) . ?
N2 C2 1.176(7) . ?
N9 C13 1.347(7) . ?
N9 C9 1.330(7) . ?
N5 C5 1.187(7) . ?
N13 C29 1.331(7) . ?
N13 C33 1.353(7) . ?
N14 N15 1.224(6) . ?
N14 C31 1.449(7) . ?
N6 C6 1.143(6) . ?
N7 C7 1.145(7) . ?
N17 N18 1.255(6) . ?
N17 C42 1.437(7) . ?
N18 C45 1.433(7) . ?
N3 C3 1.137(7) . ?
N4 C4 1.140(7) . ?
C23 C24 1.467(7) . ?
C23 C22 1.389(7) . ?
C24 C25 1.390(8) . ?
N15 C34 1.447(7) . ?
C29 C30 1.359(7) . ?
C44 C43 1.385(7) . ?
C19 C20 1.374(8) . ?
C8 N8 1.165(7) . ?
C40 C41 1.386(7) . ?
C28 C27 1.378(8) . ?
C13 C14 1.473(7) . ?
C13 C12 1.387(8) . ?
C9 C10 1.380(8) . ?
C20 C21 1.381(8) . ?
C27 C26 1.376(8) . ?
C35 C36 1.373(8) . ?
C35 C34 1.379(8) . ?
C18 C17 1.383(8) . ?
C33 C32 1.384(8) . ?
C31 C32 1.384(8) . ?
C31 C30 1.371(8) . ?
C14 C15 1.381(8) . ?
C49 C48 1.373(8) . ?
C49 C50 1.378(8) . ?
C22 C21 1.393(8) . ?
C42 C41 1.384(7) . ?
C42 C43 1.366(7) . ?
C48 C47 1.389(8) . ?
C25 C26 1.378(8) . ?
C45 C50 1.388(8) . ?
C45 C46 1.375(8) . ?
C36 C37 1.383(8) . ?
C10 C11 1.377(9) . ?
C34 C39 1.384(8) . ?
C47 C46 1.380(8) . ?
C17 C16 1.378(9) . ?
C37 C38 1.364(8) . ?
C38 C39 1.390(8) . ?
C12 C11 1.377(9) . ?
C16 C15 1.380(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0(2) . 2_566 ?
N1 Co1 N13 89.27(16) . . ?
N1 Co1 N13 90.73(16) . 2_566 ?
N1 Co1 N13 89.27(16) 2_566 2_566 ?
N1 Co1 N13 90.73(16) 2_566 . ?
N5 Co1 N1 90.91(18) 1_455 2_566 ?
N5 Co1 N1 89.09(17) 1_455 . ?
N5 Co1 N1 90.91(18) 2_666 . ?
N5 Co1 N1 89.09(17) 2_666 2_566 ?
N5 Co1 N5 180.0 2_666 1_455 ?
N5 Co1 N13 88.66(18) 1_455 2_566 ?
N5 Co1 N13 91.34(18) 1_455 . ?
N5 Co1 N13 88.66(18) 2_666 . ?
N5 Co1 N13 91.34(18) 2_666 2_566 ?
N13 Co1 N13 180.0(3) 2_566 . ?
N16 Co2 N16 180.0 2_666 . ?
N2 Co2 N16 92.51(17) 2_666 . ?
N2 Co2 N16 92.51(17) . 2_666 ?
N2 Co2 N16 87.49(17) . . ?
N2 Co2 N16 87.49(17) 2_666 2_666 ?
N2 Co2 N2 180.0 2_666 . ?
N6 Co2 N16 89.87(17) . . ?
N6 Co2 N16 89.87(17) 2_666 2_666 ?
N6 Co2 N16 90.13(17) 2_666 . ?
N6 Co2 N16 90.13(17) . 2_666 ?
N6 Co2 N2 89.11(17) . . ?
N6 Co2 N2 90.88(18) . 2_666 ?
N6 Co2 N2 90.88(18) 2_666 . ?
N6 Co2 N2 89.12(17) 2_666 2_666 ?
N6 Co2 N6 180.00(11) 2_666 . ?
N12 Fe2 N11 81.06(17) . . ?
C7 Fe2 N12 91.9(2) . . ?
C7 Fe2 N11 93.21(18) . . ?
C6 Fe2 N12 94.17(19) . . ?
C6 Fe2 N11 174.66(19) . . ?
C6 Fe2 C7 89.3(2) . . ?
C6 Fe2 C8 88.8(2) . . ?
C5 Fe2 N12 177.03(18) . . ?
C5 Fe2 N11 96.09(19) . . ?
C5 Fe2 C7 89.1(2) . . ?
C5 Fe2 C6 88.6(2) . . ?
C5 Fe2 C8 87.5(2) . . ?
C8 Fe2 N12 91.6(2) . . ?
C8 Fe2 N11 88.90(18) . . ?
C8 Fe2 C7 176.1(2) . . ?
N10 Fe1 N9 81.51(18) . . ?
C2 Fe1 N10 177.4(2) . . ?
C2 Fe1 N9 96.78(19) . . ?
C2 Fe1 C3 90.4(2) . . ?
C2 Fe1 C1 86.2(2) . . ?
C2 Fe1 C4 91.1(2) . . ?
C3 Fe1 N10 87.6(2) . . ?
C3 Fe1 N9 89.27(19) . . ?
C1 Fe1 N10 95.50(19) . . ?
C1 Fe1 N9 176.93(19) . . ?
C1 Fe1 C3 89.9(2) . . ?
C1 Fe1 C4 91.4(2) . . ?
C4 Fe1 N10 90.8(2) . . ?
C4 Fe1 N9 89.38(19) . . ?
C4 Fe1 C3 178.1(2) . . ?
C44 N16 Co2 119.9(3) . . ?
C40 N16 Co2 121.1(3) . . ?
C40 N16 C44 118.9(4) . . ?
C24 N12 Fe2 115.5(3) . . ?
C28 N12 Fe2 127.0(4) . . ?
C28 N12 C24 117.5(5) . . ?
C23 N11 Fe2 114.2(3) . . ?
C19 N11 Fe2 127.1(4) . . ?
C19 N11 C23 118.6(4) . . ?
C1 N1 Co1 168.2(4) . . ?
C18 N10 Fe1 126.2(4) . . ?
C18 N10 C14 118.6(5) . . ?
C14 N10 Fe1 115.1(3) . . ?
C2 N2 Co2 163.4(4) . . ?
C13 N9 Fe1 114.7(3) . . ?
C9 N9 Fe1 126.5(4) . . ?
C9 N9 C13 118.8(5) . . ?
C5 N5 Co1 174.5(4) . 1_655 ?
C29 N13 Co1 121.2(3) . . ?
C29 N13 C33 118.1(5) . . ?
C33 N13 Co1 120.7(4) . . ?
N15 N14 C31 113.4(5) . . ?
C6 N6 Co2 172.8(4) . . ?
N18 N17 C42 111.7(4) . . ?
N17 N18 C45 114.0(5) . . ?
N2 C2 Fe1 175.2(4) . . ?
N11 C23 C24 115.6(4) . . ?
N11 C23 C22 121.8(5) . . ?
C22 C23 C24 122.6(5) . . ?
N12 C24 C23 113.0(5) . . ?
N12 C24 C25 121.9(5) . . ?
C25 C24 C23 125.0(5) . . ?
N14 N15 C34 112.9(5) . . ?
N7 C7 Fe2 176.4(5) . . ?
N6 C6 Fe2 179.0(5) . . ?
N13 C29 C30 123.4(5) . . ?
N3 C3 Fe1 176.6(5) . . ?
N5 C5 Fe2 177.3(4) . . ?
N16 C44 C43 122.0(5) . . ?
N11 C19 C20 123.3(5) . . ?
N8 C8 Fe2 177.4(6) . . ?
N16 C40 C41 122.3(5) . . ?
N12 C28 C27 122.7(5) . . ?
N9 C13 C14 114.5(4) . . ?
N9 C13 C12 121.0(5) . . ?
C12 C13 C14 124.4(5) . . ?
N9 C9 C10 122.7(6) . . ?
C19 C20 C21 118.5(5) . . ?
N1 C1 Fe1 176.3(5) . . ?
C26 C27 C28 119.6(5) . . ?
C36 C35 C34 119.1(5) . . ?
N10 C18 C17 122.5(5) . . ?
N13 C33 C32 121.6(5) . . ?
C32 C31 N14 124.2(5) . . ?
C30 C31 N14 116.5(5) . . ?
C30 C31 C32 119.2(5) . . ?
N10 C14 C13 113.8(5) . . ?
N10 C14 C15 121.2(5) . . ?
C15 C14 C13 125.0(5) . . ?
C48 C49 C50 119.3(5) . . ?
C23 C22 C21 118.5(6) . . ?
C41 C42 N17 116.6(5) . . ?
C43 C42 N17 123.9(5) . . ?
C43 C42 C41 119.4(5) . . ?
C49 C48 C47 121.5(5) . . ?
C33 C32 C31 118.6(5) . . ?
N4 C4 Fe1 177.6(5) . . ?
C26 C25 C24 119.5(5) . . ?
C29 C30 C31 119.0(5) . . ?
C50 C45 N18 114.3(5) . . ?
C46 C45 N18 125.2(5) . . ?
C46 C45 C50 120.5(5) . . ?
C27 C26 C25 118.8(6) . . ?
C49 C50 C45 119.7(5) . . ?
C35 C36 C37 120.3(6) . . ?
C42 C41 C40 118.5(5) . . ?
C11 C10 C9 119.0(6) . . ?
C35 C34 N15 124.6(5) . . ?
C35 C34 C39 120.9(5) . . ?
C39 C34 N15 114.5(5) . . ?
C46 C47 C48 118.7(6) . . ?
C20 C21 C22 119.3(5) . . ?
C42 C43 C44 118.9(5) . . ?
C16 C17 C18 118.6(6) . . ?
C38 C37 C36 120.6(5) . . ?
C45 C46 C47 120.1(6) . . ?
C37 C38 C39 119.7(5) . . ?
C11 C12 C13 119.9(6) . . ?
C34 C39 C38 119.3(6) . . ?
C17 C16 C15 119.4(6) . . ?
C16 C15 C14 119.6(6) . . ?
C12 C11 C10 118.5(5) . . ?

_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_papy_290K
_database_code_depnum_ccdc_archive 'CCDC 2247068'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H68 Co2 Fe4 N36, 3(O)'
_chemical_formula_sum            'C100 H68 Co2 Fe4 N36 O3'
_chemical_formula_weight         2163.16
_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'
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                   13.863(3)
_cell_length_b                   14.431(3)
_cell_length_c                   15.991(3)
_cell_angle_alpha                114.141(5)
_cell_angle_beta                 110.063(5)
_cell_angle_gamma                98.012(5)
_cell_volume                     2591.9(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.492
_cell_measurement_theta_min      2.418
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18665
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      290.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5869
_reflns_number_total             9015
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.532
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9015
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.059
_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)+(0.0538P)²+2.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O2B)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O2B)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O1B) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O2A(0.5) O1A(0.2) O1B(0.3) O2B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C19(H19), C40(H40), C28(H28), C9(H9), C20(H20), C27(H27),
 C18(H18), C33(H33), C49(H49), C22(H22), C48(H48), C32(H32), C25(H25), C30(H30),
  C26(H26), C50(H50), C41(H41), C10(H10), C39(H39), C38(H38), C37(H37),
 C36(H36), C35(H35), C47(H47), C21(H21), C43(H43), C17(H17), C46(H46), C12(H12),
  C16(H16), C15(H15), C11(H11)
4.b Fitted hexagon refined as free rotating group:
 C34(C39,C38,C37,C36,C35)
;
_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
Co1 Co 0.000000 0.500000 0.500000 0.0328(2) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0316(2) Uani 1 2 d S T P . .
Fe2 Fe 0.67050(5) 0.56086(5) 0.28272(4) 0.03406(18) Uani 1 1 d . . . . .
Fe1 Fe 0.24549(5) 0.70192(5) 0.41208(5) 0.03744(19) Uani 1 1 d . . . . .
N16 N 0.5870(3) 0.6682(3) 0.6113(3) 0.0434(10) Uani 1 1 d . . . . .
N12 N 0.5449(3) 0.5876(3) 0.1998(3) 0.0384(9) Uani 1 1 d . . . . .
N11 N 0.7334(3) 0.5975(3) 0.2014(3) 0.0421(10) Uani 1 1 d . . . . .
N1 N 0.0894(3) 0.5614(3) 0.4413(3) 0.0446(10) Uani 1 1 d . . . . .
N10 N 0.1635(3) 0.8016(3) 0.4013(3) 0.0467(10) Uani 1 1 d . . . . .
N2 N 0.3749(3) 0.5520(3) 0.4331(3) 0.0417(9) Uani 1 1 d . . . . .
N9 N 0.3470(3) 0.7971(3) 0.3974(3) 0.0444(10) Uani 1 1 d . . . . .
N5 N 0.8645(3) 0.5243(3) 0.4121(3) 0.0446(10) Uani 1 1 d . . . . .
N13 N 0.0505(3) 0.6607(3) 0.6260(3) 0.0464(10) Uani 1 1 d . . . . .
N14 N 0.1766(5) 0.9841(5) 0.8814(5) 0.0940(19) Uani 1 1 d . . . . .
N6 N 0.5674(3) 0.5152(3) 0.4076(3) 0.0446(10) Uani 1 1 d . . . . .
N7 N 0.5741(5) 0.3194(4) 0.1251(4) 0.0792(16) Uani 1 1 d . . . . .
N17 N 0.7604(4) 1.0028(6) 0.8166(5) 0.0911(18) Uani 1 1 d . . . . .
N18 N 0.7234(5) 1.0339(5) 0.8719(4) 0.0876(18) Uani 1 1 d . . . . .
N3 N 0.3568(4) 0.8565(4) 0.6432(4) 0.0694(14) Uani 1 1 d . . . . .
N4 N 0.1284(4) 0.5637(4) 0.1778(4) 0.0712(14) Uani 1 1 d . . . . .
C2 C 0.3268(4) 0.6072(4) 0.4230(3) 0.0375(11) Uani 1 1 d . . . . .
C23 C 0.6696(4) 0.6290(4) 0.1401(4) 0.0468(12) Uani 1 1 d . . . . .
C24 C 0.5634(4) 0.6238(4) 0.1398(3) 0.0463(12) Uani 1 1 d . . . . .
N15 N 0.1101(5) 0.9988(6) 0.9002(6) 0.109(2) Uani 1 1 d . . . . .
C7 C 0.6105(4) 0.4073(4) 0.1821(4) 0.0459(12) Uani 1 1 d . . . . .
C6 C 0.6060(4) 0.5316(4) 0.3597(3) 0.0367(11) Uani 1 1 d . . . . .
C29 C 0.1514(5) 0.7260(5) 0.6705(4) 0.0664(16) Uani 1 1 d . . . . .
H29 H 0.199349 0.700408 0.645765 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3170(4) 0.7962(4) 0.5590(4) 0.0457(12) Uani 1 1 d . . . . .
C5 C 0.7933(4) 0.5372(4) 0.3627(3) 0.0380(11) Uani 1 1 d . . . . .
C44 C 0.5428(5) 0.7261(4) 0.6662(4) 0.0583(14) Uani 1 1 d . . . . .
H44 H 0.474842 0.692895 0.657332 0.070 Uiso 1 1 calc R . . . .
C19 C 0.8305(4) 0.5972(4) 0.2041(4) 0.0519(13) Uani 1 1 d . . . . .
H19 H 0.874321 0.575574 0.246280 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7309(4) 0.7119(5) 0.3889(4) 0.0507(13) Uani 1 1 d . . . . .
C40 C 0.6839(5) 0.7174(4) 0.6255(4) 0.0611(15) Uani 1 1 d . . . . .
H40 H 0.715772 0.676748 0.588014 0.073 Uiso 1 1 calc R . . . .
C28 C 0.4480(4) 0.5753(4) 0.2010(4) 0.0494(13) Uani 1 1 d . . . . .
H28 H 0.434978 0.549932 0.242348 0.059 Uiso 1 1 calc R . . . .
C13 C 0.3117(4) 0.8731(4) 0.3808(4) 0.0520(14) Uani 1 1 d . . . . .
C9 C 0.4440(4) 0.7917(4) 0.4006(4) 0.0547(14) Uani 1 1 d . . . . .
H9 H 0.469698 0.741295 0.415181 0.066 Uiso 1 1 calc R . . . .
C20 C 0.8684(5) 0.6275(5) 0.1476(4) 0.0669(16) Uani 1 1 d . . . . .
H20 H 0.935989 0.624894 0.150162 0.080 Uiso 1 1 calc R . . . .
C1 C 0.1466(4) 0.6139(4) 0.4279(3) 0.0378(11) Uani 1 1 d . . . . .
C27 C 0.3677(4) 0.5988(5) 0.1432(4) 0.0656(16) Uani 1 1 d . . . . .
H27 H 0.300409 0.588091 0.144091 0.079 Uiso 1 1 calc R . . . .
C18 C 0.0706(4) 0.7997(4) 0.4099(4) 0.0611(15) Uani 1 1 d . . . . .
H18 H 0.040915 0.748647 0.423314 0.073 Uiso 1 1 calc R . . . .
C33 C -0.0173(5) 0.6975(5) 0.6624(5) 0.0778(18) Uani 1 1 d . . . . .
H33 H -0.088799 0.653683 0.633017 0.093 Uiso 1 1 calc R . . . .
C31 C 0.1229(7) 0.8657(5) 0.7861(5) 0.086(2) Uani 1 1 d . . . . .
C14 C 0.2085(4) 0.8768(4) 0.3836(4) 0.0521(13) Uani 1 1 d . . . . .
C49 C 0.8290(5) 1.3052(5) 1.0984(5) 0.0780(19) Uani 1 1 d . . . . .
H49 H 0.819796 1.334538 1.157649 0.094 Uiso 1 1 calc R . . . .
C22 C 0.7053(5) 0.6617(5) 0.0822(4) 0.0691(17) Uani 1 1 d . . . . .
H22 H 0.661332 0.683529 0.040378 0.083 Uiso 1 1 calc R . . . .
C42 C 0.6948(5) 0.8815(5) 0.7472(5) 0.074(2) Uani 1 1 d . . . . .
N8 N 0.7655(5) 0.7977(4) 0.4500(4) 0.0954(19) Uani 1 1 d . . . . .
C48 C 0.8973(5) 1.3669(5) 1.0832(6) 0.081(2) Uani 1 1 d . . . . .
H48 H 0.936842 1.437891 1.133740 0.097 Uiso 1 1 calc R . . . .
C32 C 0.0181(7) 0.8025(6) 0.7453(5) 0.093(2) Uani 1 1 d . . . . .
H32 H -0.029047 0.827972 0.771471 0.111 Uiso 1 1 calc R . . . .
C4 C 0.1709(4) 0.6118(4) 0.2642(4) 0.0414(12) Uani 1 1 d . . . . .
C25 C 0.4851(5) 0.6504(5) 0.0818(4) 0.0687(17) Uani 1 1 d . . . . .
H25 H 0.499416 0.676565 0.041440 0.082 Uiso 1 1 calc R . . . .
C30 C 0.1896(6) 0.8278(6) 0.7496(5) 0.090(2) Uani 1 1 d . . . . .
H30 H 0.261456 0.870062 0.777531 0.108 Uiso 1 1 calc R . . . .
C45 C 0.7893(5) 1.1564(5) 0.9402(5) 0.0716(18) Uani 1 1 d . . . . .
C26 C 0.3872(5) 0.6385(5) 0.0838(4) 0.0741(18) Uani 1 1 d . . . . .
H26 H 0.334173 0.656897 0.045501 0.089 Uiso 1 1 calc R . . . .
C50 C 0.7735(6) 1.1987(5) 1.0253(5) 0.0823(19) Uani 1 1 d . . . . .
H50 H 0.725555 1.156231 1.034420 0.099 Uiso 1 1 calc R . . . .
C41 C 0.7391(5) 0.8229(5) 0.6909(5) 0.0786(19) Uani 1 1 d . . . . .
H41 H 0.806191 0.854243 0.696856 0.094 Uiso 1 1 calc R . . . .
C10 C 0.5069(5) 0.8577(5) 0.3833(4) 0.0729(18) Uani 1 1 d . . . . .
H10 H 0.573130 0.850635 0.384911 0.087 Uiso 1 1 calc R . . . .
C34 C 0.1679(4) 1.1146(3) 0.9930(3) 0.0729(19) Uani 1 1 d . . . . .
C39 C 0.0939(3) 1.1525(4) 1.0264(4) 0.091(2) Uani 1 1 d G . . . .
H39 H 0.021728 1.109136 0.993953 0.109 Uiso 1 1 calc R . . . .
C38 C 0.1276(4) 1.2553(4) 1.1084(4) 0.088(2) Uani 1 1 d G . . . .
H38 H 0.078081 1.280716 1.130691 0.106 Uiso 1 1 calc R . . . .
C37 C 0.2354(5) 1.3202(3) 1.1569(3) 0.0793(19) Uani 1 1 d G . . . .
H37 H 0.258027 1.388971 1.211710 0.095 Uiso 1 1 calc R . . . .
C36 C 0.3095(3) 1.2823(3) 1.1235(3) 0.0728(17) Uani 1 1 d G . . . .
H36 H 0.381625 1.325647 1.155993 0.087 Uiso 1 1 calc R . . . .
C35 C 0.2757(4) 1.1795(3) 1.0416(3) 0.0680(16) Uani 1 1 d G . . . .
H35 H 0.325274 1.154067 1.019254 0.082 Uiso 1 1 calc R . . . .
C47 C 0.9087(6) 1.3257(6) 0.9938(6) 0.092(2) Uani 1 1 d . . . . .
H47 H 0.951838 1.369585 0.981958 0.111 Uiso 1 1 calc R . . . .
C21 C 0.8056(6) 0.6613(5) 0.0874(5) 0.0792(19) Uani 1 1 d . . . . .
H21 H 0.830957 0.684176 0.049929 0.095 Uiso 1 1 calc R . . . .
C43 C 0.5952(6) 0.8358(5) 0.7372(4) 0.0724(18) Uani 1 1 d . . . . .
H43 H 0.563765 0.875652 0.775791 0.087 Uiso 1 1 calc R . . . .
C17 C 0.0178(5) 0.8713(5) 0.3994(5) 0.0793(19) Uani 1 1 d . . . . .
H17 H -0.047135 0.868389 0.404760 0.095 Uiso 1 1 calc R . . . .
C46 C 0.8548(6) 1.2180(6) 0.9220(5) 0.085(2) Uani 1 1 d . . . . .
H46 H 0.863108 1.188051 0.862202 0.102 Uiso 1 1 calc R . . . .
C12 C 0.3739(6) 0.9423(5) 0.3637(4) 0.0737(18) Uani 1 1 d . . . . .
H12 H 0.349034 0.994671 0.352290 0.088 Uiso 1 1 calc R . . . .
C16 C 0.0638(7) 0.9469(5) 0.3809(6) 0.095(2) Uani 1 1 d . . . . .
H16 H 0.029951 0.996273 0.373706 0.114 Uiso 1 1 calc R . . . .
C15 C 0.1591(6) 0.9497(5) 0.3731(5) 0.0807(19) Uani 1 1 d . . . . .
H15 H 0.190285 1.001010 0.360640 0.097 Uiso 1 1 calc R . . . .
C11 C 0.4713(6) 0.9336(5) 0.3637(5) 0.081(2) Uani 1 1 d . . . . .
H11 H 0.511942 0.978229 0.350767 0.097 Uiso 1 1 calc R . . . .
O2A O 0.7603(18) 0.9417(17) 0.3040(17) 0.237(8) Uani 0.5 1 d . U . A 1
O1A O 0.486(4) 0.963(4) 0.966(4) 0.221(19) Uani 0.2 1 d . U . B 1
O1B O 0.481(3) 1.079(3) 0.942(3) 0.263(15) Uani 0.3 1 d . U . C 2
O2B O 0.649(2) 0.9069(18) 0.2352(19) 0.273(10) Uani 0.5 1 d . U . D 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
Co1 N1 2.091(4) . ?
Co1 N1 2.091(4) 2_566 ?
Co1 N5 2.098(4) 1_455 ?
Co1 N5 2.098(4) 2_666 ?
Co1 N13 2.164(4) . ?
Co1 N13 2.164(4) 2_566 ?
Co2 N16 2.166(4) 2_666 ?
Co2 N16 2.166(4) . ?
Co2 N2 2.112(4) . ?
Co2 N2 2.112(4) 2_666 ?
Co2 N6 2.063(4) 2_666 ?
Co2 N6 2.063(4) . ?
Fe2 N12 1.991(3) . ?
Fe2 N11 1.986(4) . ?
Fe2 C7 1.960(6) . ?
Fe2 C6 1.890(5) . ?
Fe2 C5 1.917(5) . ?
Fe2 C8 1.955(6) . ?
Fe1 N10 1.978(4) . ?
Fe1 N9 1.968(4) . ?
Fe1 C2 1.913(5) . ?
Fe1 C3 1.940(5) . ?
Fe1 C1 1.890(5) . ?
Fe1 C4 1.946(5) . ?
N16 C44 1.324(6) . ?
N16 C40 1.324(6) . ?
N12 C24 1.342(5) . ?
N12 C28 1.337(6) . ?
N11 C23 1.353(6) . ?
N11 C19 1.333(6) . ?
N1 C1 1.153(5) . ?
N10 C18 1.339(6) . ?
N10 C14 1.352(6) . ?
N2 C2 1.134(5) . ?
N9 C13 1.345(6) . ?
N9 C9 1.342(6) . ?
N5 C5 1.127(5) . ?
N13 C29 1.324(6) . ?
N13 C33 1.329(7) . ?
N14 N15 1.085(7) . ?
N14 C31 1.591(9) . ?
N6 C6 1.150(5) . ?
N7 C7 1.120(6) . ?
N17 N18 1.138(7) . ?
N17 C42 1.548(8) . ?
N18 C45 1.562(8) . ?
N3 C3 1.128(6) . ?
N4 C4 1.131(6) . ?
C23 C24 1.462(7) . ?
C23 C22 1.389(7) . ?
C24 C25 1.380(7) . ?
N15 C34 1.556(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.357(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(7) . ?
C8 N8 1.114(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.350(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.366(6) . ?
C13 C14 1.455(7) . ?
C13 C12 1.400(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.360(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.371(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.414(9) . ?
C31 C32 1.365(9) . ?
C31 C30 1.322(9) . ?
C14 C15 1.368(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.358(9) . ?
C49 C50 1.380(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.365(8) . ?
C42 C41 1.343(9) . ?
C42 C43 1.370(9) . ?
C48 H48 0.9300 . ?
C48 C47 1.382(9) . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.357(8) . ?
C30 H30 0.9300 . ?
C45 C50 1.354(9) . ?
C45 C46 1.367(9) . ?
C26 H26 0.9300 . ?
C50 H50 0.9300 . ?
C41 H41 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(8) . ?
C34 C39 1.3900 . ?
C34 C35 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.385(9) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.372(9) . ?
C46 H46 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.373(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(9) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
O1A O1A 1.06(9) 2_677 ?

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 Co1 N1 180.0 . 2_566 ?
N1 Co1 N5 88.56(14) 2_566 2_666 ?
N1 Co1 N5 91.44(14) 2_566 1_455 ?
N1 Co1 N5 91.44(14) . 2_666 ?
N1 Co1 N5 88.56(14) . 1_455 ?
N1 Co1 N13 90.93(15) . 2_566 ?
N1 Co1 N13 90.93(15) 2_566 . ?
N1 Co1 N13 89.07(15) . . ?
N1 Co1 N13 89.07(15) 2_566 2_566 ?
N5 Co1 N5 180.0 2_666 1_455 ?
N5 Co1 N13 88.99(15) 1_455 2_566 ?
N5 Co1 N13 91.00(15) 1_455 . ?
N5 Co1 N13 89.00(15) 2_666 . ?
N5 Co1 N13 91.01(15) 2_666 2_566 ?
N13 Co1 N13 180.0 2_566 . ?
N16 Co2 N16 180.0 . 2_666 ?
N2 Co2 N16 86.20(15) . . ?
N2 Co2 N16 93.79(15) . 2_666 ?
N2 Co2 N16 86.21(15) 2_666 2_666 ?
N2 Co2 N16 93.80(15) 2_666 . ?
N2 Co2 N2 180.0 2_666 . ?
N6 Co2 N16 90.31(16) 2_666 . ?
N6 Co2 N16 89.69(16) 2_666 2_666 ?
N6 Co2 N16 89.69(16) . . ?
N6 Co2 N16 90.31(16) . 2_666 ?
N6 Co2 N2 91.26(14) 2_666 . ?
N6 Co2 N2 88.75(14) . . ?
N6 Co2 N2 91.25(14) . 2_666 ?
N6 Co2 N2 88.74(14) 2_666 2_666 ?
N6 Co2 N6 180.0 . 2_666 ?
N11 Fe2 N12 81.20(15) . . ?
C7 Fe2 N12 90.78(18) . . ?
C7 Fe2 N11 92.88(17) . . ?
C6 Fe2 N12 95.93(17) . . ?
C6 Fe2 N11 176.64(17) . . ?
C6 Fe2 C7 88.91(19) . . ?
C6 Fe2 C5 84.91(18) . . ?
C6 Fe2 C8 88.4(2) . . ?
C5 Fe2 N12 178.93(17) . . ?
C5 Fe2 N11 97.94(17) . . ?
C5 Fe2 C7 89.9(2) . . ?
C5 Fe2 C8 88.3(2) . . ?
C8 Fe2 N12 91.11(19) . . ?
C8 Fe2 N11 89.93(18) . . ?
C8 Fe2 C7 176.8(2) . . ?
N9 Fe1 N10 81.43(17) . . ?
C2 Fe1 N10 179.08(17) . . ?
C2 Fe1 N9 97.69(18) . . ?
C2 Fe1 C3 91.7(2) . . ?
C2 Fe1 C4 90.73(19) . . ?
C3 Fe1 N10 88.05(19) . . ?
C3 Fe1 N9 89.79(18) . . ?
C3 Fe1 C4 177.6(2) . . ?
C1 Fe1 N10 97.08(18) . . ?
C1 Fe1 N9 178.33(18) . . ?
C1 Fe1 C2 83.80(18) . . ?
C1 Fe1 C3 89.40(19) . . ?
C1 Fe1 C4 91.22(19) . . ?
C4 Fe1 N10 89.54(18) . . ?
C4 Fe1 N9 89.52(17) . . ?
C44 N16 Co2 120.4(4) . . ?
C40 N16 Co2 121.9(4) . . ?
C40 N16 C44 117.7(5) . . ?
C24 N12 Fe2 114.7(3) . . ?
C28 N12 Fe2 126.2(3) . . ?
C28 N12 C24 119.0(4) . . ?
C23 N11 Fe2 114.3(3) . . ?
C19 N11 Fe2 126.9(3) . . ?
C19 N11 C23 118.7(4) . . ?
C1 N1 Co1 166.1(4) . . ?
C18 N10 Fe1 125.8(4) . . ?
C18 N10 C14 119.5(5) . . ?
C14 N10 Fe1 114.7(3) . . ?
C2 N2 Co2 159.7(4) . . ?
C13 N9 Fe1 114.6(3) . . ?
C9 N9 Fe1 126.7(3) . . ?
C9 N9 C13 118.7(4) . . ?
C5 N5 Co1 177.6(4) . 1_655 ?
C29 N13 Co1 120.8(4) . . ?
C29 N13 C33 117.4(5) . . ?
C33 N13 Co1 121.9(4) . . ?
N15 N14 C31 103.2(7) . . ?
C6 N6 Co2 175.0(4) . . ?
N18 N17 C42 104.9(7) . . ?
N17 N18 C45 104.2(7) . . ?
N2 C2 Fe1 177.3(4) . . ?
N11 C23 C24 114.8(4) . . ?
N11 C23 C22 120.6(5) . . ?
C22 C23 C24 124.6(5) . . ?
N12 C24 C23 114.6(4) . . ?
N12 C24 C25 120.8(5) . . ?
C25 C24 C23 124.5(5) . . ?
N14 N15 C34 100.5(7) . . ?
N7 C7 Fe2 178.3(5) . . ?
N6 C6 Fe2 179.0(5) . . ?
N13 C29 H29 117.7 . . ?
N13 C29 C30 124.6(6) . . ?
C30 C29 H29 117.7 . . ?
N3 C3 Fe1 175.3(5) . . ?
N5 C5 Fe2 177.8(4) . . ?
N16 C44 H44 118.9 . . ?
N16 C44 C43 122.2(6) . . ?
C43 C44 H44 118.9 . . ?
N11 C19 H19 118.7 . . ?
N11 C19 C20 122.7(5) . . ?
C20 C19 H19 118.7 . . ?
N8 C8 Fe2 179.4(5) . . ?
N16 C40 H40 118.0 . . ?
N16 C40 C41 124.0(6) . . ?
C41 C40 H40 118.0 . . ?
N12 C28 H28 119.1 . . ?
N12 C28 C27 121.8(5) . . ?
C27 C28 H28 119.1 . . ?
N9 C13 C14 115.1(4) . . ?
N9 C13 C12 120.2(5) . . ?
C12 C13 C14 124.7(5) . . ?
N9 C9 H9 118.6 . . ?
N9 C9 C10 122.8(5) . . ?
C10 C9 H9 118.6 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
N1 C1 Fe1 177.3(4) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
N10 C18 H18 119.0 . . ?
N10 C18 C17 121.9(6) . . ?
C17 C18 H18 119.0 . . ?
N13 C33 H33 119.7 . . ?
N13 C33 C32 120.7(6) . . ?
C32 C33 H33 119.7 . . ?
C32 C31 N14 124.9(8) . . ?
C30 C31 N14 114.9(7) . . ?
C30 C31 C32 120.1(7) . . ?
N10 C14 C13 113.9(4) . . ?
N10 C14 C15 120.6(5) . . ?
C15 C14 C13 125.5(5) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(7) . . ?
C50 C49 H49 120.2 . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.4 . . ?
C41 C42 N17 115.3(7) . . ?
C41 C42 C43 120.9(6) . . ?
C43 C42 N17 123.7(7) . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.9(6) . . ?
C47 C48 H48 119.6 . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.5(6) . . ?
C31 C32 H32 120.7 . . ?
N4 C4 Fe1 176.8(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 H30 120.7 . . ?
C50 C45 N18 110.5(6) . . ?
C50 C45 C46 121.6(6) . . ?
C46 C45 N18 127.8(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C49 C50 H50 120.2 . . ?
C45 C50 C49 119.6(7) . . ?
C45 C50 H50 120.2 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 C40 118.3(6) . . ?
C42 C41 H41 120.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 H10 120.3 . . ?
C39 C34 N15 110.1(4) . . ?
C39 C34 C35 120.0 . . ?
C35 C34 N15 129.9(4) . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 119.0(7) . . ?
C46 C47 H47 120.5 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C44 C43 H43 121.6 . . ?
C42 C43 C44 116.9(6) . . ?
C42 C43 H43 121.6 . . ?
C18 C17 H17 120.9 . . ?
C16 C17 C18 118.1(6) . . ?
C16 C17 H17 120.9 . . ?
C45 C46 C47 119.1(7) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?

_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_papy_78K
_database_code_depnum_ccdc_archive 'CCDC 2247069'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H68 Co2 Fe4 N36, 3(O1)'
_chemical_formula_sum            'C100 H68 Co2 Fe4 N36 O3'
_chemical_formula_weight         2163.16
_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'
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                   13.6276(15)
_cell_length_b                   14.3424(16)
_cell_length_c                   15.6194(18)
_cell_angle_alpha                113.678(3)
_cell_angle_beta                 109.594(3)
_cell_angle_gamma                99.000(3)
_cell_volume                     2479.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    78(2)
_cell_measurement_theta_max      25.576
_cell_measurement_theta_min      2.449
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.8794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49747
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      78.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5960
_reflns_number_total             8413
_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         1.487
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.121
_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)+(0.1565P)²+1.7512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2B) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O1A(0.57) O1B(0.43) O2A(0.25) O2B(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C19(H19), C40(H40), C28(H28), C9(H9), C20(H20), C27(H27),
 C35(H35), C18(H18), C33(H33), C49(H49), C22(H22), C48(H48), C32(H32), C25(H25),
  C30(H30), C26(H26), C50(H50), C36(H36), C41(H41), C10(H10), C47(H47),
 C21(H21), C43(H43), C17(H17), C37(H37), C46(H46), C38(H38), C12(H12), C39(H39),
  C16(H16), C15(H15), C11(H11)
;
_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
Co1 Co 0.000000 0.500000 0.500000 0.0141(3) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0137(3) Uani 1 2 d S T P . .
Fe2 Fe 0.67531(7) 0.55616(6) 0.28769(6) 0.0169(3) Uani 1 1 d . . . . .
Fe1 Fe 0.24976(7) 0.69271(6) 0.41355(6) 0.0174(3) Uani 1 1 d . . . . .
N16 N 0.5873(4) 0.6532(4) 0.6031(4) 0.0182(11) Uani 1 1 d . . . . .
N12 N 0.5491(4) 0.5810(4) 0.1992(3) 0.0177(11) Uani 1 1 d . . . . .
N11 N 0.7435(4) 0.5943(4) 0.2063(3) 0.0205(12) Uani 1 1 d . . . . .
N1 N 0.0842(4) 0.5560(4) 0.4456(4) 0.0197(11) Uani 1 1 d . . . . .
N10 N 0.1681(4) 0.7931(4) 0.4036(3) 0.0197(11) Uani 1 1 d . . . . .
N2 N 0.3841(4) 0.5472(4) 0.4424(3) 0.0187(11) Uani 1 1 d . . . . .
N9 N 0.3553(4) 0.7887(4) 0.3977(3) 0.0187(11) Uani 1 1 d . . . . .
N5 N 0.8770(4) 0.5290(4) 0.4241(4) 0.0199(11) Uani 1 1 d . . . . .
N13 N 0.0543(4) 0.6465(4) 0.6214(4) 0.0179(11) Uani 1 1 d . . . . .
N14 N 0.1768(5) 0.9644(4) 0.8716(4) 0.0286(13) Uani 1 1 d . . . . .
N6 N 0.5578(4) 0.5118(4) 0.4091(3) 0.0188(11) Uani 1 1 d . . . . .
N7 N 0.5834(5) 0.3100(4) 0.1339(4) 0.0290(13) Uani 1 1 d . . . . .
N17 N 0.7645(4) 0.9856(4) 0.8007(4) 0.0253(12) Uani 1 1 d . . . . .
N18 N 0.7318(5) 1.0318(4) 0.8676(4) 0.0259(13) Uani 1 1 d . . . . .
N3 N 0.3682(5) 0.8479(4) 0.6508(4) 0.0280(13) Uani 1 1 d . . . . .
N4 N 0.1322(4) 0.5496(4) 0.1733(4) 0.0256(12) Uani 1 1 d . . . . .
C2 C 0.3334(5) 0.6010(4) 0.4275(4) 0.0190(14) Uani 1 1 d . . . . .
C23 C 0.6825(5) 0.6292(5) 0.1449(4) 0.0217(14) Uani 1 1 d . . . . .
C24 C 0.5720(5) 0.6198(4) 0.1394(4) 0.0210(13) Uani 1 1 d . . . . .
N15 N 0.1116(5) 0.9947(4) 0.9066(4) 0.0298(13) Uani 1 1 d . . . . .
C7 C 0.6174(5) 0.4023(5) 0.1893(4) 0.0213(14) Uani 1 1 d . . . . .
C6 C 0.6026(5) 0.5281(4) 0.3624(4) 0.0178(13) Uani 1 1 d . . . . .
C29 C 0.1604(5) 0.7101(5) 0.6686(4) 0.0221(14) Uani 1 1 d . . . . .
H29 H 0.210341 0.681738 0.644703 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3247(5) 0.7880(4) 0.5631(4) 0.0167(12) Uani 1 1 d . . . . .
C5 C 0.8002(6) 0.5370(4) 0.3707(4) 0.0202(14) Uani 1 1 d . . . . .
C44 C 0.5462(5) 0.7157(5) 0.6614(4) 0.0201(13) Uani 1 1 d . . . . .
H44 H 0.475973 0.683615 0.655317 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8435(5) 0.5956(5) 0.2111(4) 0.0225(14) Uani 1 1 d . . . . .
H19 H 0.885720 0.569575 0.252646 0.027 Uiso 1 1 calc R . . . .
C8 C 0.7373(5) 0.7072(5) 0.3939(4) 0.0225(14) Uani 1 1 d . . . . .
C40 C 0.6872(5) 0.6995(5) 0.6109(4) 0.0215(13) Uani 1 1 d . . . . .
H40 H 0.718375 0.655850 0.571435 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4466(5) 0.5642(5) 0.1953(4) 0.0243(15) Uani 1 1 d . . . . .
H28 H 0.429975 0.535795 0.236136 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3214(5) 0.8671(5) 0.3815(4) 0.0224(14) Uani 1 1 d . . . . .
C9 C 0.4524(5) 0.7816(4) 0.3987(4) 0.0225(14) Uani 1 1 d . . . . .
H9 H 0.477108 0.728158 0.411772 0.027 Uiso 1 1 calc R . . . .
C20 C 0.8888(6) 0.6326(5) 0.1591(5) 0.0281(15) Uani 1 1 d . . . . .
H20 H 0.960188 0.631829 0.164713 0.034 Uiso 1 1 calc R . . . .
C1 C 0.1453(5) 0.6056(4) 0.4296(4) 0.0175(13) Uani 1 1 d . . . . .
C27 C 0.3665(6) 0.5870(5) 0.1343(5) 0.0271(15) Uani 1 1 d . . . . .
H27 H 0.295029 0.573128 0.132141 0.033 Uiso 1 1 calc R . . . .
C35 C 0.2697(6) 1.1678(5) 1.0353(5) 0.0271(15) Uani 1 1 d . . . . .
H35 H 0.319578 1.139097 1.011518 0.033 Uiso 1 1 calc R . . . .
C18 C 0.0745(6) 0.7935(5) 0.4145(5) 0.0253(14) Uani 1 1 d . . . . .
H18 H 0.042535 0.740506 0.428200 0.030 Uiso 1 1 calc R . . . .
C33 C -0.0146(6) 0.6869(5) 0.6584(5) 0.0282(15) Uani 1 1 d . . . . .
H33 H -0.089599 0.642234 0.626859 0.034 Uiso 1 1 calc R . . . .
C31 C 0.1308(6) 0.8542(5) 0.7860(5) 0.0257(15) Uani 1 1 d . . . . .
C14 C 0.2167(6) 0.8708(5) 0.3875(4) 0.0241(14) Uani 1 1 d . . . . .
C49 C 0.8220(6) 1.3028(5) 1.0872(5) 0.0275(15) Uani 1 1 d . . . . .
H49 H 0.810417 1.335833 1.147576 0.033 Uiso 1 1 calc R . . . .
C22 C 0.7230(6) 0.6686(5) 0.0908(5) 0.0307(16) Uani 1 1 d . . . . .
H22 H 0.679217 0.693491 0.049027 0.037 Uiso 1 1 calc R . . . .
C42 C 0.7013(5) 0.8723(5) 0.7369(4) 0.0226(14) Uani 1 1 d . . . . .
N8 N 0.7766(5) 0.7975(4) 0.4585(4) 0.0366(15) Uani 1 1 d . . . . .
C48 C 0.8939(6) 1.3634(5) 1.0681(5) 0.0291(15) Uani 1 1 d . . . . .
H48 H 0.932671 1.438025 1.116811 0.035 Uiso 1 1 calc R . . . .
C32 C 0.0187(6) 0.7898(5) 0.7398(5) 0.0317(16) Uani 1 1 d . . . . .
H32 H -0.031888 0.816422 0.763786 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1749(5) 0.6009(5) 0.2623(5) 0.0203(13) Uani 1 1 d . . . . .
C25 C 0.4939(6) 0.6453(5) 0.0774(5) 0.0311(16) Uani 1 1 d . . . . .
H25 H 0.511542 0.672715 0.036313 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2007(6) 0.8136(5) 0.7496(5) 0.0298(16) Uani 1 1 d . . . . .
H30 H 0.276274 0.856289 0.779652 0.036 Uiso 1 1 calc R . . . .
C45 C 0.7879(5) 1.1458(5) 0.9308(5) 0.0233(14) Uani 1 1 d . . . . .
C26 C 0.3898(6) 0.6305(5) 0.0754(5) 0.0298(16) Uani 1 1 d . . . . .
H26 H 0.336038 0.649701 0.034986 0.036 Uiso 1 1 calc R . . . .
C50 C 0.7681(6) 1.1939(5) 1.0171(5) 0.0265(15) Uani 1 1 d . . . . .
H50 H 0.717316 1.151894 1.028045 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3054(6) 1.2731(5) 1.1143(5) 0.0275(15) Uani 1 1 d . . . . .
H36 H 0.380139 1.318011 1.144768 0.033 Uiso 1 1 calc R . . . .
C41 C 0.7444(5) 0.8097(5) 0.6757(4) 0.0238(14) Uani 1 1 d . . . . .
H41 H 0.812386 0.841715 0.678004 0.029 Uiso 1 1 calc R . . . .
C10 C 0.5191(6) 0.8500(5) 0.3814(5) 0.0309(16) Uani 1 1 d . . . . .
H10 H 0.587885 0.843436 0.383034 0.037 Uiso 1 1 calc R . . . .
C34 C 0.1581(6) 1.1040(5) 0.9909(5) 0.0265(15) Uani 1 1 d . . . . .
C47 C 0.9100(5) 1.3163(5) 0.9780(5) 0.0278(15) Uani 1 1 d . . . . .
H47 H 0.957904 1.358651 0.964960 0.033 Uiso 1 1 calc R . . . .
C21 C 0.8277(6) 0.6711(5) 0.0984(5) 0.0305(16) Uani 1 1 d . . . . .
H21 H 0.857182 0.698592 0.062796 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6016(5) 0.8253(5) 0.7304(5) 0.0233(14) Uani 1 1 d . . . . .
H43 H 0.571031 0.866870 0.772159 0.028 Uiso 1 1 calc R . . . .
C17 C 0.0222(6) 0.8669(5) 0.4067(5) 0.0335(16) Uani 1 1 d . . . . .
H17 H -0.044765 0.863877 0.413480 0.040 Uiso 1 1 calc R . . . .
C37 C 0.2316(6) 1.3132(5) 1.1489(5) 0.0279(15) Uani 1 1 d . . . . .
H37 H 0.256668 1.385480 1.203413 0.033 Uiso 1 1 calc R . . . .
C46 C 0.8551(6) 1.2075(5) 0.9089(5) 0.0268(15) Uani 1 1 d . . . . .
H46 H 0.863103 1.174715 0.846491 0.032 Uiso 1 1 calc R . . . .
C38 C 0.1217(6) 1.2490(5) 1.1050(5) 0.0333(17) Uani 1 1 d . . . . .
H38 H 0.071916 1.276862 1.129510 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3851(6) 0.9377(5) 0.3642(5) 0.0296(16) Uani 1 1 d . . . . .
H12 H 0.360901 0.992647 0.354056 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0857(6) 1.1437(5) 1.0248(5) 0.0315(16) Uani 1 1 d . . . . .
H39 H 0.010617 1.099247 0.993539 0.038 Uiso 1 1 calc R . . . .
C16 C 0.0707(7) 0.9451(6) 0.3887(6) 0.0407(19) Uani 1 1 d . . . . .
H16 H 0.036648 0.996454 0.382274 0.049 Uiso 1 1 calc R . . . .
C15 C 0.1696(6) 0.9483(5) 0.3802(5) 0.0326(16) Uani 1 1 d . . . . .
H15 H 0.204435 1.002687 0.369525 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4828(6) 0.9273(5) 0.3617(5) 0.0352(18) Uani 1 1 d . . . . .
H11 H 0.524925 0.972689 0.346774 0.042 Uiso 1 1 calc R . . . .
O1A O -0.2420(12) 0.9421(8) 0.3018(11) 0.083(4) Uani 0.57 1 d . . . A 1
O1B O -0.3543(15) 0.8947(17) 0.2389(13) 0.104(6) Uani 0.43 1 d . U . B 2
O2A O 0.4726(16) 1.0925(14) 0.9427(14) 0.031(4) Uani 0.25 1 d . U . C 1
O2B O 0.5044(16) 1.0850(14) 1.0131(14) 0.035(4) Uani 0.25 1 d . U . D 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
Co1 N1 1.897(5) . ?
Co1 N1 1.897(5) 2_566 ?
Co1 N5 1.916(6) 1_455 ?
Co1 N5 1.916(6) 2_666 ?
Co1 N13 1.983(5) . ?
Co1 N13 1.983(5) 2_566 ?
Co2 N16 1.973(5) 2_666 ?
Co2 N16 1.973(5) . ?
Co2 N2 1.906(6) 2_666 ?
Co2 N2 1.906(6) . ?
Co2 N6 1.889(5) . ?
Co2 N6 1.889(5) 2_666 ?
Fe2 N12 1.997(5) . ?
Fe2 N11 1.992(5) . ?
Fe2 C7 1.943(6) . ?
Fe2 C6 1.879(6) . ?
Fe2 C5 1.899(7) . ?
Fe2 C8 1.939(6) . ?
Fe1 N10 1.975(5) . ?
Fe1 N9 1.979(5) . ?
Fe1 C2 1.900(7) . ?
Fe1 C3 1.941(6) . ?
Fe1 C1 1.893(6) . ?
Fe1 C4 1.955(6) . ?
N16 C44 1.339(8) . ?
N16 C40 1.360(8) . ?
N12 C24 1.355(7) . ?
N12 C28 1.356(8) . ?
N11 C23 1.357(8) . ?
N11 C19 1.336(8) . ?
N1 C1 1.166(8) . ?
N10 C18 1.343(8) . ?
N10 C14 1.360(7) . ?
N2 C2 1.152(8) . ?
N9 C13 1.362(8) . ?
N9 C9 1.339(8) . ?
N5 C5 1.154(8) . ?
N13 C29 1.342(8) . ?
N13 C33 1.346(9) . ?
N14 N15 1.239(8) . ?
N14 C31 1.452(8) . ?
N6 C6 1.162(8) . ?
N7 C7 1.155(8) . ?
N17 N18 1.256(7) . ?
N17 C42 1.435(7) . ?
N18 C45 1.429(7) . ?
N3 C3 1.147(7) . ?
N4 C4 1.146(8) . ?
C23 C24 1.461(9) . ?
C23 C22 1.391(8) . ?
C24 C25 1.384(9) . ?
N15 C34 1.437(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.387(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(8) . ?
C8 N8 1.163(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.368(9) . ?
C13 C14 1.469(9) . ?
C13 C12 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(9) . ?
C35 C34 1.408(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(9) . ?
C31 C32 1.411(10) . ?
C31 C30 1.358(10) . ?
C14 C15 1.391(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.395(9) . ?
C49 C50 1.380(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(10) . ?
C42 C41 1.385(9) . ?
C42 C43 1.370(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.405(9) . ?
C32 H32 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(10) . ?
C30 H30 0.9500 . ?
C45 C50 1.387(9) . ?
C45 C46 1.392(8) . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(10) . ?
C41 H41 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(10) . ?
C34 C39 1.364(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(8) . ?
C21 H21 0.9500 . ?
C43 H43 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(10) . ?
C46 H46 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.388(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(10) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.394(10) . ?
C15 H15 0.9500 . ?
C11 H11 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 Co1 N1 180.0 . 2_566 ?
N1 Co1 N5 89.1(2) . 1_455 ?
N1 Co1 N5 90.9(2) . 2_666 ?
N1 Co1 N5 90.9(2) 2_566 1_455 ?
N1 Co1 N5 89.1(2) 2_566 2_666 ?
N1 Co1 N13 90.63(19) 2_566 . ?
N1 Co1 N13 89.37(19) 2_566 2_566 ?
N1 Co1 N13 90.63(19) . 2_566 ?
N1 Co1 N13 89.37(19) . . ?
N5 Co1 N5 180.0 2_666 1_455 ?
N5 Co1 N13 91.0(2) 2_666 2_566 ?
N5 Co1 N13 89.0(2) 2_666 . ?
N5 Co1 N13 89.0(2) 1_455 2_566 ?
N5 Co1 N13 91.0(2) 1_455 . ?
N13 Co1 N13 180.0 . 2_566 ?
N16 Co2 N16 180.0 2_666 . ?
N2 Co2 N16 87.8(2) . . ?
N2 Co2 N16 87.8(2) 2_666 2_666 ?
N2 Co2 N16 92.2(2) 2_666 . ?
N2 Co2 N16 92.2(2) . 2_666 ?
N2 Co2 N2 180.0 2_666 . ?
N6 Co2 N16 89.92(19) 2_666 2_666 ?
N6 Co2 N16 90.08(19) 2_666 . ?
N6 Co2 N16 90.08(19) . 2_666 ?
N6 Co2 N16 89.92(19) . . ?
N6 Co2 N2 90.6(2) 2_666 . ?
N6 Co2 N2 89.4(2) 2_666 2_666 ?
N6 Co2 N2 90.6(2) . 2_666 ?
N6 Co2 N2 89.4(2) . . ?
N6 Co2 N6 180.0 . 2_666 ?
N11 Fe2 N12 80.8(2) . . ?
C7 Fe2 N12 91.6(2) . . ?
C7 Fe2 N11 93.6(2) . . ?
C6 Fe2 N12 94.3(2) . . ?
C6 Fe2 N11 174.6(2) . . ?
C6 Fe2 C7 88.9(2) . . ?
C6 Fe2 C5 88.3(2) . . ?
C6 Fe2 C8 88.6(2) . . ?
C5 Fe2 N12 177.1(2) . . ?
C5 Fe2 N11 96.5(2) . . ?
C5 Fe2 C7 89.6(3) . . ?
C5 Fe2 C8 87.0(3) . . ?
C8 Fe2 N12 91.8(2) . . ?
C8 Fe2 N11 89.1(2) . . ?
C8 Fe2 C7 175.9(2) . . ?
N10 Fe1 N9 81.9(2) . . ?
C2 Fe1 N10 177.7(2) . . ?
C2 Fe1 N9 96.7(2) . . ?
C2 Fe1 C3 90.2(2) . . ?
C2 Fe1 C4 91.2(2) . . ?
C3 Fe1 N10 88.0(2) . . ?
C3 Fe1 N9 89.3(2) . . ?
C3 Fe1 C4 178.1(2) . . ?
C1 Fe1 N10 95.4(2) . . ?
C1 Fe1 N9 177.3(2) . . ?
C1 Fe1 C2 85.9(2) . . ?
C1 Fe1 C3 90.1(2) . . ?
C1 Fe1 C4 91.3(2) . . ?
C4 Fe1 N10 90.7(2) . . ?
C4 Fe1 N9 89.2(2) . . ?
C44 N16 Co2 120.8(4) . . ?
C44 N16 C40 118.5(5) . . ?
C40 N16 Co2 120.6(4) . . ?
C24 N12 Fe2 114.8(4) . . ?
C24 N12 C28 118.8(5) . . ?
C28 N12 Fe2 126.4(4) . . ?
C23 N11 Fe2 114.7(4) . . ?
C19 N11 Fe2 127.3(4) . . ?
C19 N11 C23 117.9(5) . . ?
C1 N1 Co1 168.1(4) . . ?
C18 N10 Fe1 126.8(4) . . ?
C18 N10 C14 118.8(5) . . ?
C14 N10 Fe1 114.4(4) . . ?
C2 N2 Co2 162.5(4) . . ?
C13 N9 Fe1 114.8(4) . . ?
C9 N9 Fe1 126.7(4) . . ?
C9 N9 C13 118.6(5) . . ?
C5 N5 Co1 173.6(5) . 1_655 ?
C29 N13 Co1 121.3(4) . . ?
C29 N13 C33 117.4(5) . . ?
C33 N13 Co1 121.2(4) . . ?
N15 N14 C31 114.3(6) . . ?
C6 N6 Co2 172.8(5) . . ?
N18 N17 C42 111.4(5) . . ?
N17 N18 C45 114.3(5) . . ?
N2 C2 Fe1 175.4(5) . . ?
N11 C23 C24 114.6(5) . . ?
N11 C23 C22 121.8(6) . . ?
C22 C23 C24 123.7(6) . . ?
N12 C24 C23 114.5(5) . . ?
N12 C24 C25 121.2(6) . . ?
C25 C24 C23 124.3(5) . . ?
N14 N15 C34 113.7(6) . . ?
N7 C7 Fe2 177.4(5) . . ?
N6 C6 Fe2 179.3(5) . . ?
N13 C29 H29 118.2 . . ?
N13 C29 C30 123.5(6) . . ?
C30 C29 H29 118.2 . . ?
N3 C3 Fe1 177.1(5) . . ?
N5 C5 Fe2 177.5(5) . . ?
N16 C44 H44 118.6 . . ?
N16 C44 C43 122.9(6) . . ?
C43 C44 H44 118.6 . . ?
N11 C19 H19 118.2 . . ?
N11 C19 C20 123.6(6) . . ?
C20 C19 H19 118.2 . . ?
N8 C8 Fe2 178.5(6) . . ?
N16 C40 H40 119.4 . . ?
N16 C40 C41 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
N12 C28 H28 119.0 . . ?
N12 C28 C27 122.0(5) . . ?
C27 C28 H28 119.0 . . ?
N9 C13 C14 113.8(5) . . ?
N9 C13 C12 121.1(6) . . ?
C12 C13 C14 125.1(6) . . ?
N9 C9 H9 118.7 . . ?
N9 C9 C10 122.5(6) . . ?
C10 C9 H9 118.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(7) . . ?
C21 C20 H20 120.7 . . ?
N1 C1 Fe1 176.1(5) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C36 C35 H35 120.7 . . ?
C36 C35 C34 118.6(7) . . ?
C34 C35 H35 120.7 . . ?
N10 C18 H18 118.3 . . ?
N10 C18 C17 123.4(6) . . ?
C17 C18 H18 118.3 . . ?
N13 C33 H33 118.4 . . ?
N13 C33 C32 123.1(6) . . ?
C32 C33 H33 118.4 . . ?
C32 C31 N14 123.3(6) . . ?
C30 C31 N14 117.0(6) . . ?
C30 C31 C32 119.7(6) . . ?
N10 C14 C13 115.0(5) . . ?
N10 C14 C15 121.0(6) . . ?
C15 C14 C13 124.0(6) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 118.9(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
C41 C42 N17 116.0(6) . . ?
C43 C42 N17 124.4(6) . . ?
C43 C42 C41 119.5(5) . . ?
C49 C48 H48 119.4 . . ?
C49 C48 C47 121.2(6) . . ?
C47 C48 H48 119.4 . . ?
C33 C32 C31 117.4(7) . . ?
C33 C32 H32 121.3 . . ?
C31 C32 H32 121.3 . . ?
N4 C4 Fe1 178.1(5) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C50 C45 N18 114.6(5) . . ?
C50 C45 C46 120.8(5) . . ?
C46 C45 N18 124.6(6) . . ?
C27 C26 C25 118.0(6) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C49 C50 C45 120.1(6) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(6) . . ?
C37 C36 H36 120.1 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(6) . . ?
C42 C41 H41 120.3 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.6 . . ?
C35 C34 N15 123.2(6) . . ?
C39 C34 N15 115.3(6) . . ?
C39 C34 C35 121.4(6) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 C48 118.9(6) . . ?
C46 C47 H47 120.5 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.7 . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.6(6) . . ?
C42 C43 H43 120.7 . . ?
C18 C17 H17 121.1 . . ?
C18 C17 C16 117.8(7) . . ?
C16 C17 H17 121.1 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(6) . . ?
C47 C46 H46 120.1 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.5 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C34 C39 C38 120.1(7) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(6) . . ?
C12 C11 H11 120.4 . . ?

_olex2_submission_original_sample_id 78_K
_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_papy_808nm
_database_code_depnum_ccdc_archive 'CCDC 2247070'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H68 Co2 Fe4 N36, 3(O)'
_chemical_formula_sum            'C100 H68 Co2 Fe4 N36 O3'
_chemical_formula_weight         2163.16
_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'
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                   13.8374(13)
_cell_length_b                   14.4192(14)
_cell_length_c                   15.8950(15)
_cell_angle_alpha                114.184(3)
_cell_angle_beta                 110.012(3)
_cell_angle_gamma                98.189(3)
_cell_volume                     2566.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    78(2)
_cell_measurement_theta_max      25.075
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1024 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.8998. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            55575
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      78.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6340
_reflns_number_total             8890
_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         1.960
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.127
_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)+(0.1508P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O2(0.5) O1A(0.5) O1B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C19(H19), C40(H40), C28(H28), C9(H9), C20(H20), C27(H27),
 C35(H35), C18(H18), C33(H33), C49(H49), C22(H22), C48(H48), C32(H32), C25(H25),
  C30(H30), C26(H26), C50(H50), C36(H36), C41(H41), C10(H10), C47(H47),
 C21(H21), C43(H43), C17(H17), C37(H37), C46(H46), C38(H38), C12(H12), C39(H39),
  C16(H16), C15(H15), C11(H11)
;
_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
Co1 Co 0.000000 0.500000 0.500000 0.0174(3) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.500000 0.500000 0.0171(3) Uani 1 2 d S T P . .
Fe2 Fe 0.66788(6) 0.55761(6) 0.27783(5) 0.0178(2) Uani 1 1 d . . . . .
Fe1 Fe 0.24513(6) 0.70138(5) 0.40917(5) 0.0186(2) Uani 1 1 d . . . . .
N16 N 0.5914(4) 0.6674(3) 0.6073(3) 0.0223(10) Uani 1 1 d . . . . .
N12 N 0.5399(4) 0.5825(3) 0.1951(3) 0.0192(10) Uani 1 1 d . . . . .
N11 N 0.7285(4) 0.5970(3) 0.1961(3) 0.0204(10) Uani 1 1 d . . . . .
N1 N 0.0907(4) 0.5574(3) 0.4392(3) 0.0213(10) Uani 1 1 d . . . . .
N10 N 0.1623(4) 0.8010(3) 0.4017(3) 0.0254(11) Uani 1 1 d . . . . .
N2 N 0.3762(4) 0.5514(3) 0.4295(3) 0.0197(10) Uani 1 1 d . . . . .
N9 N 0.3464(4) 0.7983(3) 0.3947(3) 0.0230(10) Uani 1 1 d . . . . .
N5 N 0.8664(4) 0.5278(4) 0.4126(3) 0.0224(10) Uani 1 1 d . . . . .
N13 N 0.0560(4) 0.6605(3) 0.6279(3) 0.0226(10) Uani 1 1 d . . . . .
N14 N 0.1756(4) 0.9770(4) 0.8752(4) 0.0296(11) Uani 1 1 d . . . . .
N6 N 0.5667(4) 0.5067(3) 0.4037(3) 0.0241(10) Uani 1 1 d . . . . .
N7 N 0.5749(4) 0.3110(4) 0.1241(4) 0.0320(12) Uani 1 1 d . . . . .
N17 N 0.7661(4) 0.9988(3) 0.8125(4) 0.0269(11) Uani 1 1 d . . . . .
N18 N 0.7305(4) 1.0438(4) 0.8765(3) 0.0298(12) Uani 1 1 d . . . . .
N3 N 0.3630(4) 0.8535(4) 0.6450(3) 0.0316(12) Uani 1 1 d . . . . .
N4 N 0.1205(4) 0.5639(4) 0.1702(3) 0.0314(12) Uani 1 1 d . . . . .
C2 C 0.3273(4) 0.6070(4) 0.4188(4) 0.0196(12) Uani 1 1 d . . . . .
C23 C 0.6637(4) 0.6292(4) 0.1355(4) 0.0215(12) Uani 1 1 d . . . . .
C24 C 0.5580(5) 0.6220(4) 0.1360(4) 0.0253(13) Uani 1 1 d . . . . .
N15 N 0.1142(4) 1.0067(4) 0.9140(4) 0.0314(12) Uani 1 1 d . . . . .
C7 C 0.6108(4) 0.4031(4) 0.1789(4) 0.0201(12) Uani 1 1 d . . . . .
C6 C 0.6043(4) 0.5250(4) 0.3556(4) 0.0194(11) Uani 1 1 d . . . . .
C29 C 0.1576(5) 0.7251(4) 0.6698(4) 0.0258(13) Uani 1 1 d . . . . .
H29 H 0.205306 0.698081 0.642842 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3201(4) 0.7950(4) 0.5583(4) 0.0224(12) Uani 1 1 d . . . . .
C5 C 0.7934(5) 0.5385(4) 0.3600(4) 0.0196(11) Uani 1 1 d . . . . .
C44 C 0.5490(5) 0.7300(4) 0.6633(4) 0.0242(12) Uani 1 1 d . . . . .
H44 H 0.478643 0.697830 0.654192 0.029 Uiso 1 1 calc R . . . .
C19 C 0.8268(5) 0.5970(4) 0.1984(4) 0.0255(13) Uani 1 1 d . . . . .
H19 H 0.870834 0.572396 0.239499 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7256(5) 0.7079(4) 0.3849(4) 0.0267(13) Uani 1 1 d . . . . .
C40 C 0.6909(5) 0.7138(4) 0.6199(4) 0.0267(13) Uani 1 1 d . . . . .
H40 H 0.723130 0.670648 0.582112 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4416(5) 0.5671(4) 0.1965(4) 0.0234(12) Uani 1 1 d . . . . .
H28 H 0.429394 0.539339 0.238164 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3114(5) 0.8777(4) 0.3826(4) 0.0270(13) Uani 1 1 d . . . . .
C9 C 0.4400(5) 0.7910(4) 0.3923(4) 0.0292(14) Uani 1 1 d . . . . .
H9 H 0.465184 0.736681 0.402217 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8659(5) 0.6314(4) 0.1435(4) 0.0292(13) Uani 1 1 d . . . . .
H20 H 0.935673 0.630939 0.146904 0.035 Uiso 1 1 calc R . . . .
C1 C 0.1464(4) 0.6095(4) 0.4245(4) 0.0198(11) Uani 1 1 d . . . . .
C27 C 0.3594(5) 0.5905(4) 0.1397(4) 0.0286(13) Uani 1 1 d . . . . .
H27 H 0.290193 0.576204 0.139646 0.034 Uiso 1 1 calc R . . . .
C35 C 0.2709(5) 1.1754(4) 1.0451(4) 0.0231(12) Uani 1 1 d . . . . .
H35 H 0.319216 1.145729 1.020800 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0686(5) 0.7968(4) 0.4105(4) 0.0299(13) Uani 1 1 d . . . . .
H18 H 0.038940 0.743108 0.423223 0.036 Uiso 1 1 calc R . . . .
C33 C -0.0101(5) 0.7003(4) 0.6676(4) 0.0268(13) Uani 1 1 d . . . . .
H33 H -0.083261 0.655479 0.637934 0.032 Uiso 1 1 calc R . . . .
C31 C 0.1300(5) 0.8681(4) 0.7909(4) 0.0256(13) Uani 1 1 d . . . . .
C14 C 0.2082(5) 0.8783(4) 0.3869(4) 0.0287(13) Uani 1 1 d . . . . .
C49 C 0.8274(5) 1.3093(4) 1.1034(4) 0.0289(13) Uani 1 1 d . . . . .
H49 H 0.817779 1.340495 1.164180 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6988(5) 0.6650(4) 0.0783(4) 0.0276(13) Uani 1 1 d . . . . .
H22 H 0.653151 0.687967 0.036499 0.033 Uiso 1 1 calc R . . . .
C42 C 0.7038(5) 0.8856(4) 0.7453(4) 0.0251(13) Uani 1 1 d . . . . .
N8 N 0.7609(5) 0.7961(4) 0.4485(4) 0.0506(17) Uani 1 1 d . . . . .
C48 C 0.8971(5) 1.3709(4) 1.0871(4) 0.0313(14) Uani 1 1 d . . . . .
H48 H 0.937364 1.444071 1.138013 0.038 Uiso 1 1 calc R . . . .
C32 C 0.0227(5) 0.8024(5) 0.7489(4) 0.0315(14) Uani 1 1 d . . . . .
H32 H -0.025944 0.827354 0.775588 0.038 Uiso 1 1 calc R . . . .
C4 C 0.1667(4) 0.6127(4) 0.2593(4) 0.0235(12) Uani 1 1 d . . . . .
C25 C 0.4782(5) 0.6500(4) 0.0798(4) 0.0274(13) Uani 1 1 d . . . . .
H25 H 0.492227 0.679183 0.039628 0.033 Uiso 1 1 calc R . . . .
C30 C 0.1979(5) 0.8298(4) 0.7507(4) 0.0289(14) Uani 1 1 d . . . . .
H30 H 0.270788 0.873695 0.777533 0.035 Uiso 1 1 calc R . . . .
C45 C 0.7878(5) 1.1571(4) 0.9431(4) 0.0262(13) Uani 1 1 d . . . . .
C26 C 0.3789(5) 0.6356(5) 0.0821(4) 0.0315(14) Uani 1 1 d . . . . .
H26 H 0.324515 0.656070 0.045065 0.038 Uiso 1 1 calc R . . . .
C50 C 0.7719(5) 1.2024(4) 1.0310(4) 0.0286(13) Uani 1 1 d . . . . .
H50 H 0.722929 1.159619 1.041104 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3089(5) 1.2797(4) 1.1267(4) 0.0293(14) Uani 1 1 d . . . . .
H36 H 0.383328 1.322340 1.158574 0.035 Uiso 1 1 calc R . . . .
C41 C 0.7474(5) 0.8235(4) 0.6869(4) 0.0312(14) Uani 1 1 d . . . . .
H41 H 0.815757 0.855032 0.692050 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5031(6) 0.8604(5) 0.3756(4) 0.0396(17) Uani 1 1 d . . . . .
H10 H 0.569456 0.852555 0.373748 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1616(5) 1.1149(4) 0.9993(4) 0.0277(13) Uani 1 1 d . . . . .
C47 C 0.9092(5) 1.3271(4) 0.9967(5) 0.0323(14) Uani 1 1 d . . . . .
H47 H 0.954814 1.371147 0.984844 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8009(5) 0.6668(5) 0.0831(4) 0.0343(15) Uani 1 1 d . . . . .
H21 H 0.826325 0.692062 0.045338 0.041 Uiso 1 1 calc R . . . .
C43 C 0.6018(5) 0.8389(4) 0.7338(4) 0.0287(13) Uani 1 1 d . . . . .
H43 H 0.569296 0.880122 0.772692 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0142(6) 0.8681(5) 0.4016(5) 0.0395(16) Uani 1 1 d . . . . .
H17 H -0.052955 0.862354 0.406011 0.047 Uiso 1 1 calc R . . . .
C37 C 0.2363(5) 1.3208(4) 1.1610(4) 0.0291(14) Uani 1 1 d . . . . .
H37 H 0.262007 1.391679 1.217495 0.035 Uiso 1 1 calc R . . . .
C46 C 0.8555(5) 1.2208(4) 0.9252(5) 0.0310(14) Uani 1 1 d . . . . .
H46 H 0.864096 1.190300 0.863747 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1281(5) 1.2607(5) 1.1146(4) 0.0327(14) Uani 1 1 d . . . . .
H38 H 0.079335 1.290394 1.138009 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3725(5) 0.9492(5) 0.3662(4) 0.0369(16) Uani 1 1 d . . . . .
H12 H 0.347624 1.004473 0.358050 0.044 Uiso 1 1 calc R . . . .
C39 C 0.0902(5) 1.1561(5) 1.0332(5) 0.0349(15) Uani 1 1 d . . . . .
H39 H 0.015782 1.113575 1.001347 0.042 Uiso 1 1 calc R . . . .
C16 C 0.0598(7) 0.9483(5) 0.3859(5) 0.0492(19) Uani 1 1 d . . . . .
H16 H 0.024145 0.998399 0.379613 0.059 Uiso 1 1 calc R . . . .
C15 C 0.1577(6) 0.9545(5) 0.3797(5) 0.0421(17) Uani 1 1 d . . . . .
H15 H 0.190482 1.009891 0.370542 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4683(6) 0.9392(5) 0.3621(5) 0.0438(19) Uani 1 1 d . . . . .
H11 H 0.509643 0.986611 0.349969 0.053 Uiso 1 1 calc R . . . .
O2 O 0.5260(10) -0.0903(9) 0.0451(12) 0.098(4) Uani 0.5 1 d . U . A -1
O1A O 0.6439(8) 0.8913(10) 0.2476(7) 0.080(5) Uani 0.5 1 d . . . B 1
O1B O 0.7544(9) 0.9378(6) 0.3038(8) 0.053(3) Uani 0.5 1 d . . . C 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
Co1 N1 2.093(4) . ?
Co1 N1 2.093(4) 2_566 ?
Co1 N5 2.102(5) 1_455 ?
Co1 N5 2.102(5) 2_666 ?
Co1 N13 2.155(4) 2_566 ?
Co1 N13 2.155(4) . ?
Co2 N16 2.148(4) 2_666 ?
Co2 N16 2.148(4) . ?
Co2 N2 2.114(5) 2_666 ?
Co2 N2 2.114(5) . ?
Co2 N6 2.065(4) 2_666 ?
Co2 N6 2.065(4) . ?
Fe2 N12 1.992(5) . ?
Fe2 N11 1.983(4) . ?
Fe2 C7 1.960(5) . ?
Fe2 C6 1.904(5) . ?
Fe2 C5 1.917(6) . ?
Fe2 C8 1.945(6) . ?
Fe1 N10 1.976(5) . ?
Fe1 N9 1.974(4) . ?
Fe1 C2 1.914(6) . ?
Fe1 C3 1.953(6) . ?
Fe1 C1 1.912(5) . ?
Fe1 C4 1.957(6) . ?
N16 C44 1.342(7) . ?
N16 C40 1.350(7) . ?
N12 C24 1.352(6) . ?
N12 C28 1.356(7) . ?
N11 C23 1.357(7) . ?
N11 C19 1.348(7) . ?
N1 C1 1.148(7) . ?
N10 C18 1.347(8) . ?
N10 C14 1.348(7) . ?
N2 C2 1.147(7) . ?
N9 C13 1.362(7) . ?
N9 C9 1.326(8) . ?
N5 C5 1.147(7) . ?
N13 C29 1.329(7) . ?
N13 C33 1.346(7) . ?
N14 N15 1.238(7) . ?
N14 C31 1.441(7) . ?
N6 C6 1.150(7) . ?
N7 C7 1.156(7) . ?
N17 N18 1.262(7) . ?
N17 C42 1.445(7) . ?
N18 C45 1.435(7) . ?
N3 C3 1.143(7) . ?
N4 C4 1.159(7) . ?
C23 C24 1.454(8) . ?
C23 C22 1.395(7) . ?
C24 C25 1.389(8) . ?
N15 C34 1.438(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C8 N8 1.145(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.371(8) . ?
C13 C14 1.455(9) . ?
C13 C12 1.403(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.393(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(8) . ?
C35 C34 1.388(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(8) . ?
C31 C32 1.396(8) . ?
C31 C30 1.365(8) . ?
C14 C15 1.405(9) . ?
C49 H49 0.9500 . ?
C49 C48 1.379(8) . ?
C49 C50 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.384(9) . ?
C42 C41 1.373(8) . ?
C42 C43 1.390(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.394(8) . ?
C32 H32 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.376(9) . ?
C30 H30 0.9500 . ?
C45 C50 1.388(8) . ?
C45 C46 1.398(8) . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.392(9) . ?
C41 H41 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.362(10) . ?
C34 C39 1.374(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.365(8) . ?
C21 H21 0.9500 . ?
C43 H43 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.391(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(9) . ?
C46 H46 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(10) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.385(10) . ?
C15 H15 0.9500 . ?
C11 H11 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 Co1 N1 180.0 . 2_566 ?
N1 Co1 N5 91.51(17) . 2_666 ?
N1 Co1 N5 88.49(17) 2_566 2_666 ?
N1 Co1 N5 88.49(17) . 1_455 ?
N1 Co1 N5 91.51(17) 2_566 1_455 ?
N1 Co1 N13 90.38(16) . 2_566 ?
N1 Co1 N13 89.63(16) 2_566 2_566 ?
N1 Co1 N13 89.63(16) . . ?
N1 Co1 N13 90.37(16) 2_566 . ?
N5 Co1 N5 180.0 2_666 1_455 ?
N5 Co1 N13 88.41(18) 2_666 . ?
N5 Co1 N13 88.41(18) 1_455 2_566 ?
N5 Co1 N13 91.59(18) 1_455 . ?
N5 Co1 N13 91.59(18) 2_666 2_566 ?
N13 Co1 N13 180.0(3) 2_566 . ?
N16 Co2 N16 180.0 . 2_666 ?
N2 Co2 N16 93.04(17) 2_666 . ?
N2 Co2 N16 93.04(17) . 2_666 ?
N2 Co2 N16 86.96(17) . . ?
N2 Co2 N16 86.96(17) 2_666 2_666 ?
N2 Co2 N2 180.0 2_666 . ?
N6 Co2 N16 90.30(17) 2_666 . ?
N6 Co2 N16 89.70(17) . . ?
N6 Co2 N16 89.70(17) 2_666 2_666 ?
N6 Co2 N16 90.30(17) . 2_666 ?
N6 Co2 N2 91.28(17) 2_666 . ?
N6 Co2 N2 88.72(17) 2_666 2_666 ?
N6 Co2 N2 91.28(17) . 2_666 ?
N6 Co2 N2 88.72(17) . . ?
N6 Co2 N6 180.0(2) . 2_666 ?
N11 Fe2 N12 81.02(18) . . ?
C7 Fe2 N12 92.0(2) . . ?
C7 Fe2 N11 94.07(18) . . ?
C6 Fe2 N12 95.9(2) . . ?
C6 Fe2 N11 176.5(2) . . ?
C6 Fe2 C7 87.6(2) . . ?
C6 Fe2 C5 84.5(2) . . ?
C6 Fe2 C8 88.3(2) . . ?
C5 Fe2 N12 178.17(19) . . ?
C5 Fe2 N11 98.5(2) . . ?
C5 Fe2 C7 89.8(2) . . ?
C5 Fe2 C8 87.3(2) . . ?
C8 Fe2 N12 90.9(2) . . ?
C8 Fe2 N11 90.11(19) . . ?
C8 Fe2 C7 175.3(2) . . ?
N9 Fe1 N10 82.05(19) . . ?
C2 Fe1 N10 179.0(2) . . ?
C2 Fe1 N9 97.6(2) . . ?
C2 Fe1 C3 90.8(2) . . ?
C2 Fe1 C4 91.9(2) . . ?
C3 Fe1 N10 88.2(2) . . ?
C3 Fe1 N9 89.50(19) . . ?
C3 Fe1 C4 177.3(2) . . ?
C1 Fe1 N10 97.2(2) . . ?
C1 Fe1 N9 179.1(2) . . ?
C1 Fe1 C2 83.2(2) . . ?
C1 Fe1 C3 90.0(2) . . ?
C1 Fe1 C4 90.7(2) . . ?
C4 Fe1 N10 89.0(2) . . ?
C4 Fe1 N9 89.81(18) . . ?
C44 N16 Co2 120.0(4) . . ?
C44 N16 C40 117.8(5) . . ?
C40 N16 Co2 122.2(4) . . ?
C24 N12 Fe2 114.5(4) . . ?
C24 N12 C28 119.4(5) . . ?
C28 N12 Fe2 126.1(3) . . ?
C23 N11 Fe2 114.8(4) . . ?
C19 N11 Fe2 125.9(3) . . ?
C19 N11 C23 119.3(4) . . ?
C1 N1 Co1 165.3(4) . . ?
C18 N10 Fe1 125.7(4) . . ?
C18 N10 C14 120.3(5) . . ?
C14 N10 Fe1 114.0(4) . . ?
C2 N2 Co2 159.4(4) . . ?
C13 N9 Fe1 114.3(4) . . ?
C9 N9 Fe1 127.0(4) . . ?
C9 N9 C13 118.7(5) . . ?
C5 N5 Co1 176.2(5) . 1_655 ?
C29 N13 Co1 120.9(4) . . ?
C29 N13 C33 117.2(5) . . ?
C33 N13 Co1 121.9(3) . . ?
N15 N14 C31 114.5(5) . . ?
C6 N6 Co2 170.5(4) . . ?
N18 N17 C42 111.7(5) . . ?
N17 N18 C45 113.7(5) . . ?
N2 C2 Fe1 176.3(4) . . ?
N11 C23 C24 114.5(4) . . ?
N11 C23 C22 120.9(5) . . ?
C22 C23 C24 124.7(5) . . ?
N12 C24 C23 114.8(5) . . ?
N12 C24 C25 120.5(5) . . ?
C25 C24 C23 124.7(5) . . ?
N14 N15 C34 113.8(5) . . ?
N7 C7 Fe2 176.1(4) . . ?
N6 C6 Fe2 179.0(5) . . ?
N13 C29 H29 118.1 . . ?
N13 C29 C30 123.7(6) . . ?
C30 C29 H29 118.1 . . ?
N3 C3 Fe1 177.0(5) . . ?
N5 C5 Fe2 176.7(5) . . ?
N16 C44 H44 118.1 . . ?
N16 C44 C43 123.9(5) . . ?
C43 C44 H44 118.1 . . ?
N11 C19 H19 118.8 . . ?
N11 C19 C20 122.5(5) . . ?
C20 C19 H19 118.8 . . ?
N8 C8 Fe2 179.1(7) . . ?
N16 C40 H40 119.2 . . ?
N16 C40 C41 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
N12 C28 H28 119.0 . . ?
N12 C28 C27 122.0(5) . . ?
C27 C28 H28 119.0 . . ?
N9 C13 C14 114.1(5) . . ?
N9 C13 C12 120.6(6) . . ?
C12 C13 C14 125.3(5) . . ?
N9 C9 H9 118.7 . . ?
N9 C9 C10 122.5(6) . . ?
C10 C9 H9 118.7 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(6) . . ?
C21 C20 H20 120.7 . . ?
N1 C1 Fe1 176.3(4) . . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.0(6) . . ?
C26 C27 H27 120.5 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(6) . . ?
N10 C18 H18 119.0 . . ?
N10 C18 C17 122.1(6) . . ?
C17 C18 H18 119.0 . . ?
N13 C33 H33 118.3 . . ?
N13 C33 C32 123.5(5) . . ?
C32 C33 H33 118.3 . . ?
C32 C31 N14 124.1(6) . . ?
C30 C31 N14 116.2(5) . . ?
C30 C31 C32 119.7(5) . . ?
N10 C14 C13 115.5(5) . . ?
N10 C14 C15 120.0(6) . . ?
C15 C14 C13 124.4(5) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C50 C49 C48 119.5(6) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.3 . . ?
C41 C42 N17 117.0(5) . . ?
C41 C42 C43 119.3(5) . . ?
C43 C42 N17 123.6(5) . . ?
C49 C48 H48 119.6 . . ?
C49 C48 C47 120.8(5) . . ?
C47 C48 H48 119.6 . . ?
C33 C32 C31 117.7(6) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
N4 C4 Fe1 177.2(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.2(5) . . ?
C31 C30 H30 120.9 . . ?
C50 C45 N18 114.6(5) . . ?
C50 C45 C46 120.4(5) . . ?
C46 C45 N18 125.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26 120.5 . . ?
C49 C50 C45 119.8(5) . . ?
C49 C50 H50 120.1 . . ?
C45 C50 H50 120.1 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(6) . . ?
C37 C36 H36 120.5 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 H10 120.3 . . ?
C35 C34 N15 123.7(6) . . ?
C39 C34 N15 115.0(5) . . ?
C39 C34 C35 121.3(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C44 C43 C42 117.6(6) . . ?
C44 C43 H43 121.2 . . ?
C42 C43 H43 121.2 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.6(7) . . ?
C16 C17 H17 120.7 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(5) . . ?
C38 C37 H37 119.5 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(6) . . ?
C39 C38 H38 120.1 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.1 . . ?
C34 C39 C38 119.3(6) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?

_olex2_submission_original_sample_id '808_nm at 78_K'
_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_pepy_110K
_database_code_depnum_ccdc_archive 'CCDC 2247071'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang' 'Dalian University of Technology'
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H68 Co2 Fe4 N28, 2(C O), O'
_chemical_formula_sum            'C110 H68 Co2 Fe4 N28 O3'
_chemical_formula_weight         2171.18
_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'
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                   13.4529(14)
_cell_length_b                   14.6385(17)
_cell_length_c                   15.8026(18)
_cell_angle_alpha                111.867(4)
_cell_angle_beta                 109.080(4)
_cell_angle_gamma                100.127(4)
_cell_volume                     2567.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      2.678
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0880 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.9010. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95194
_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         27.495
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                10097
_reflns_number_total             11762
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         11762
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+3.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3M-C3M
 1.5 with sigma of 0.02
 C3M-O3M
 1.54 with sigma of 0.02
 C2M-O2M
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2M \\sim C2M: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C2M \\sim O2M: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Fixed Sof: O3M(0.5) C3M(0.5) O1(0.5) O2M(0.5) C2M(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C12(H12), C11(H11), C10(H10), C9(H9),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C28(H28), C27(H27), C26(H26), C25(H25), C22(H22), C21(H21),
 C20(H20), C19(H19), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
;
_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
Co1 Co 0.000000 0.000000 0.000000 0.01435(9) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.000000 0.000000 0.01334(9) Uani 1 2 d S T P . .
Fe2 Fe 0.68148(3) 0.06480(2) -0.20666(2) 0.01608(8) Uani 1 1 d . . . . .
Fe1 Fe 0.25986(3) 0.19983(2) -0.07586(2) 0.01770(8) Uani 1 1 d . . . . .
C18 C 0.0880(2) 0.3034(2) -0.0776(2) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.053467 0.253053 -0.062320 0.036 Uiso 1 1 calc R . . . .
C17 C 0.0392(2) 0.3765(2) -0.0873(3) 0.0419(7) Uani 1 1 d . . . . .
H17 H -0.028280 0.375716 -0.080123 0.050 Uiso 1 1 calc R . . . .
C16 C 0.0904(3) 0.4508(2) -0.1077(3) 0.0493(8) Uani 1 1 d . . . . .
H16 H 0.058474 0.501945 -0.114792 0.059 Uiso 1 1 calc R . . . .
C15 C 0.1885(2) 0.4501(2) -0.1177(3) 0.0414(7) Uani 1 1 d . . . . .
H15 H 0.225092 0.501224 -0.131049 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2332(2) 0.37384(19) -0.10799(19) 0.0265(5) Uani 1 1 d . . . . .
C13 C 0.3393(2) 0.36729(19) -0.11299(19) 0.0253(5) Uani 1 1 d . . . . .
C12 C 0.4053(2) 0.4331(2) -0.1335(2) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.381341 0.484794 -0.148416 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5057(2) 0.4226(2) -0.1319(2) 0.0363(6) Uani 1 1 d . . . . .
H11 H 0.550980 0.466179 -0.146757 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5396(2) 0.3480(2) -0.1084(2) 0.0329(6) Uani 1 1 d . . . . .
H10 H 0.609131 0.340376 -0.105385 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4700(2) 0.28435(19) -0.08923(19) 0.0255(5) Uani 1 1 d . . . . .
H9 H 0.493377 0.232950 -0.073162 0.031 Uiso 1 1 calc R . . . .
C1 C 0.15053(18) 0.11672(17) -0.06013(16) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.33803(18) 0.10660(17) -0.06340(16) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.18575(19) 0.11295(18) -0.22144(18) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.33014(19) 0.29116(18) 0.06951(18) 0.0230(5) Uani 1 1 d . . . . .
C40 C 0.6818(2) 0.20082(19) 0.11034(18) 0.0246(5) Uani 1 1 d . . . . .
H40 H 0.715162 0.164069 0.070628 0.030 Uiso 1 1 calc R . . . .
C41 C 0.7346(2) 0.3067(2) 0.17319(19) 0.0291(5) Uani 1 1 d . . . . .
H41 H 0.801508 0.342594 0.174283 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6892(2) 0.36074(19) 0.23520(18) 0.0270(5) Uani 1 1 d . . . . .
C43 C 0.5902(2) 0.3052(2) 0.22892(18) 0.0282(5) Uani 1 1 d . . . . .
H43 H 0.557561 0.339208 0.270901 0.034 Uiso 1 1 calc R . . . .
C44 C 0.5395(2) 0.20027(19) 0.16128(17) 0.0242(5) Uani 1 1 d . . . . .
H44 H 0.469898 0.163669 0.155454 0.029 Uiso 1 1 calc R . . . .
C53 C 0.7396(2) 0.4714(2) 0.3026(2) 0.0320(6) Uani 1 1 d . . . . .
C54 C 0.7715(2) 0.5630(2) 0.3578(2) 0.0322(6) Uani 1 1 d . . . . .
C45 C 0.8106(2) 0.67206(19) 0.42722(19) 0.0284(5) Uani 1 1 d . . . . .
C46 C 0.8738(3) 0.7463(2) 0.4126(2) 0.0373(6) Uani 1 1 d . . . . .
H46 H 0.886647 0.725397 0.353699 0.045 Uiso 1 1 calc R . . . .
C47 C 0.9176(3) 0.8506(2) 0.4841(2) 0.0384(6) Uani 1 1 d . . . . .
H47 H 0.960840 0.901404 0.474588 0.046 Uiso 1 1 calc R . . . .
C48 C 0.8981(2) 0.8805(2) 0.5696(2) 0.0344(6) Uani 1 1 d . . . . .
H48 H 0.930587 0.951619 0.619871 0.041 Uiso 1 1 calc R . . . .
C49 C 0.8320(2) 0.8081(2) 0.5825(2) 0.0353(6) Uani 1 1 d . . . . .
H49 H 0.816822 0.829833 0.640176 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7879(2) 0.7040(2) 0.5115(2) 0.0324(6) Uani 1 1 d . . . . .
H50 H 0.742018 0.654135 0.520162 0.039 Uiso 1 1 calc R . . . .
C28 C 0.4538(2) 0.07754(19) -0.29517(18) 0.0238(5) Uani 1 1 d . . . . .
H28 H 0.438070 0.055741 -0.249940 0.029 Uiso 1 1 calc R . . . .
C27 C 0.3705(2) 0.0948(2) -0.3602(2) 0.0328(6) Uani 1 1 d . . . . .
H27 H 0.298918 0.084629 -0.359859 0.039 Uiso 1 1 calc R . . . .
C26 C 0.3936(2) 0.1272(3) -0.4257(2) 0.0417(7) Uani 1 1 d . . . . .
H26 H 0.338171 0.140403 -0.470511 0.050 Uiso 1 1 calc R . . . .
C25 C 0.4982(2) 0.1402(3) -0.4251(2) 0.0399(7) Uani 1 1 d . . . . .
H25 H 0.515268 0.161720 -0.469921 0.048 Uiso 1 1 calc R . . . .
C24 C 0.5780(2) 0.1212(2) -0.35803(19) 0.0261(5) Uani 1 1 d . . . . .
C23 C 0.6907(2) 0.1304(2) -0.35214(19) 0.0258(5) Uani 1 1 d . . . . .
C22 C 0.7324(3) 0.1656(3) -0.4084(2) 0.0377(6) Uani 1 1 d . . . . .
H22 H 0.687300 0.185454 -0.453927 0.045 Uiso 1 1 calc R . . . .
C21 C 0.8397(3) 0.1714(2) -0.3977(2) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.869191 0.195153 -0.435707 0.045 Uiso 1 1 calc R . . . .
C20 C 0.9035(2) 0.1420(2) -0.3309(2) 0.0309(5) Uani 1 1 d . . . . .
H20 H 0.977637 0.145366 -0.322101 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8572(2) 0.10747(19) -0.27682(19) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.900929 0.086778 -0.231347 0.030 Uiso 1 1 calc R . . . .
C6 C 0.60618(18) 0.03638(17) -0.13275(16) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.80333(18) 0.03934(17) -0.12703(16) 0.0175(4) Uani 1 1 d . . . . .
C7 C 0.6212(2) -0.08311(19) -0.30375(17) 0.0228(5) Uani 1 1 d . . . . .
C8 C 0.74960(19) 0.21051(19) -0.10306(19) 0.0239(5) Uani 1 1 d . . . . .
C29 C 0.1467(2) 0.20423(19) 0.16601(18) 0.0270(5) Uani 1 1 d . . . . .
H29 H 0.202254 0.184829 0.145870 0.032 Uiso 1 1 calc R . . . .
C30 C 0.1762(2) 0.3017(2) 0.2444(2) 0.0323(6) Uani 1 1 d . . . . .
H30 H 0.250835 0.348845 0.276951 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0962(2) 0.33108(19) 0.27604(19) 0.0281(5) Uani 1 1 d . . . . .
C32 C -0.0116(2) 0.2577(2) 0.22589(19) 0.0291(5) Uani 1 1 d . . . . .
H32 H -0.068164 0.273946 0.246039 0.035 Uiso 1 1 calc R . . . .
C33 C -0.0357(2) 0.16223(19) 0.14754(18) 0.0250(5) Uani 1 1 d . . . . .
H33 H -0.109564 0.113459 0.113867 0.030 Uiso 1 1 calc R . . . .
C51 C 0.1227(2) 0.4322(2) 0.3562(2) 0.0333(6) Uani 1 1 d . . . . .
C52 C 0.1449(2) 0.5175(2) 0.4225(2) 0.0314(5) Uani 1 1 d . . . . .
C34 C 0.1712(2) 0.62065(19) 0.49993(18) 0.0271(5) Uani 1 1 d . . . . .
C35 C 0.2797(2) 0.6923(2) 0.54905(19) 0.0285(5) Uani 1 1 d . . . . .
H35 H 0.337128 0.672349 0.532670 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3033(2) 0.7928(2) 0.62197(19) 0.0322(6) Uani 1 1 d . . . . .
H36 H 0.377299 0.841397 0.655868 0.039 Uiso 1 1 calc R . . . .
C37 C 0.2203(3) 0.8228(2) 0.6457(2) 0.0350(6) Uani 1 1 d . . . . .
H37 H 0.237059 0.892021 0.695188 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1126(3) 0.7520(2) 0.5973(2) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.055537 0.772814 0.613538 0.042 Uiso 1 1 calc R . . . .
C39 C 0.0876(2) 0.6508(2) 0.5251(2) 0.0324(6) Uani 1 1 d . . . . .
H39 H 0.013837 0.602161 0.492836 0.039 Uiso 1 1 calc R . . . .
N10 N 0.18221(16) 0.30051(15) -0.08892(15) 0.0227(4) Uani 1 1 d . . . . .
N9 N 0.37128(16) 0.29236(15) -0.09244(14) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.08821(15) 0.06679(15) -0.04572(14) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.38321(15) 0.04827(14) -0.05451(14) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.14261(19) 0.06364(18) -0.30785(17) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.36728(19) 0.34918(17) 0.15378(16) 0.0314(5) Uani 1 1 d . . . . .
N14 N 0.58475(15) 0.14775(14) 0.10324(14) 0.0186(4) Uani 1 1 d . . . . .
N12 N 0.55631(16) 0.09034(15) -0.29331(14) 0.0202(4) Uani 1 1 d . . . . .
N11 N 0.75320(16) 0.10218(15) -0.28628(14) 0.0200(4) Uani 1 1 d . . . . .
N6 N 0.56188(15) 0.02125(14) -0.08561(14) 0.0185(4) Uani 1 1 d . . . . .
N5 N 0.87610(15) 0.02452(15) -0.07669(14) 0.0187(4) Uani 1 1 d . . . . .
N7 N 0.5845(2) -0.17074(18) -0.36032(18) 0.0369(5) Uani 1 1 d . . . . .
N8 N 0.7932(2) 0.2940(2) -0.0389(2) 0.0460(6) Uani 1 1 d . . . . .
N13 N 0.04161(15) 0.13529(14) 0.11676(14) 0.0181(4) Uani 1 1 d . . . . .
O3M O 0.2296(6) 0.5594(5) 0.2015(7) 0.097(2) Uani 0.5 1 d D . . . .
C3M C 0.3291(6) 0.6402(6) 0.2642(7) 0.066(2) Uani 0.5 1 d D . . . .
O1 O 0.5503(7) 0.6165(4) 0.5331(5) 0.083(2) Uani 0.5 1 d . . . A 2
O2M O 0.4535(10) 0.4962(5) 0.3535(5) 0.167(5) Uani 0.5 1 d D U . B 1
C2M C 0.4853(16) 0.6010(12) 0.4165(14) 0.221(9) Uani 0.5 1 d D U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.8881(18) 2 ?
Co1 N1 1.8881(18) . ?
Co1 N5 1.8946(18) 1_455 ?
Co1 N5 1.8946(18) 2_655 ?
Co1 N13 1.9628(18) 2 ?
Co1 N13 1.9628(18) . ?
Co2 N2 1.9154(19) . ?
Co2 N2 1.9154(19) 2_655 ?
Co2 N14 1.9819(19) 2_655 ?
Co2 N14 1.9818(19) . ?
Co2 N6 1.8917(18) 2_655 ?
Co2 N6 1.8917(18) . ?
Fe2 C6 1.884(2) . ?
Fe2 C5 1.904(2) . ?
Fe2 C7 1.948(2) . ?
Fe2 C8 1.949(2) . ?
Fe2 N12 1.9862(19) . ?
Fe2 N11 1.9833(18) . ?
Fe1 C1 1.882(2) . ?
Fe1 C2 1.891(2) . ?
Fe1 C4 1.944(2) . ?
Fe1 C3 1.951(2) . ?
Fe1 N10 1.983(2) . ?
Fe1 N9 1.9892(19) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(4) . ?
C18 N10 1.343(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(3) . ?
C14 C13 1.474(3) . ?
C14 N10 1.353(3) . ?
C13 C12 1.392(3) . ?
C13 N9 1.354(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 N9 1.340(3) . ?
C1 N1 1.150(3) . ?
C2 N2 1.155(3) . ?
C4 N4 1.150(3) . ?
C3 N3 1.148(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(3) . ?
C40 N14 1.343(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(4) . ?
C42 C43 1.383(4) . ?
C42 C53 1.440(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(3) . ?
C44 H44 0.9500 . ?
C44 N14 1.344(3) . ?
C53 C54 1.193(4) . ?
C54 C45 1.433(4) . ?
C45 C46 1.395(4) . ?
C45 C50 1.393(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(4) . ?
C50 H50 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.384(3) . ?
C28 N12 1.348(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(3) . ?
C24 C23 1.467(3) . ?
C24 N12 1.352(3) . ?
C23 C22 1.391(3) . ?
C23 N11 1.354(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(3) . ?
C19 H19 0.9500 . ?
C19 N11 1.343(3) . ?
C6 N6 1.152(3) . ?
C5 N5 1.154(3) . ?
C7 N7 1.150(3) . ?
C8 N8 1.141(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(4) . ?
C29 N13 1.348(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(4) . ?
C31 C32 1.398(4) . ?
C31 C51 1.430(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(3) . ?
C33 H33 0.9500 . ?
C33 N13 1.344(3) . ?
C51 C52 1.198(4) . ?
C52 C34 1.434(4) . ?
C34 C35 1.396(4) . ?
C34 C39 1.397(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
O3M C3M 1.370(8) . ?
O2M C2M 1.371(16) . ?

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 Co1 N1 180.0 2 . ?
N1 Co1 N5 91.19(8) . 2_655 ?
N1 Co1 N5 88.81(8) . 1_455 ?
N1 Co1 N5 88.80(8) 2 2_655 ?
N1 Co1 N5 91.20(8) 2 1_455 ?
N1 Co1 N13 90.55(8) . 2 ?
N1 Co1 N13 89.45(8) . . ?
N1 Co1 N13 90.55(8) 2 . ?
N1 Co1 N13 89.45(8) 2 2 ?
N5 Co1 N5 180.00(16) 2_655 1_455 ?
N5 Co1 N13 90.60(8) 1_455 . ?
N5 Co1 N13 89.40(8) 2_655 . ?
N5 Co1 N13 90.60(8) 2_655 2 ?
N5 Co1 N13 89.40(8) 1_455 2 ?
N13 Co1 N13 180.00(12) 2 . ?
N2 Co2 N2 180.0 . 2_655 ?
N2 Co2 N14 86.81(8) . . ?
N2 Co2 N14 93.19(8) 2_655 . ?
N2 Co2 N14 86.81(8) 2_655 2_655 ?
N2 Co2 N14 93.19(8) . 2_655 ?
N14 Co2 N14 180.0 . 2_655 ?
N6 Co2 N2 90.87(8) . 2_655 ?
N6 Co2 N2 89.13(8) . . ?
N6 Co2 N2 89.13(8) 2_655 2_655 ?
N6 Co2 N2 90.87(8) 2_655 . ?
N6 Co2 N14 90.05(8) 2_655 2_655 ?
N6 Co2 N14 90.05(8) . . ?
N6 Co2 N14 89.95(8) 2_655 . ?
N6 Co2 N14 89.95(8) . 2_655 ?
N6 Co2 N6 180.00(9) . 2_655 ?
C6 Fe2 C5 87.35(9) . . ?
C6 Fe2 C7 90.14(9) . . ?
C6 Fe2 C8 89.04(10) . . ?
C6 Fe2 N12 94.46(8) . . ?
C6 Fe2 N11 175.22(8) . . ?
C5 Fe2 C7 88.82(9) . . ?
C5 Fe2 C8 87.13(10) . . ?
C5 Fe2 N12 178.05(8) . . ?
C5 Fe2 N11 96.90(8) . . ?
C7 Fe2 C8 175.90(10) . . ?
C7 Fe2 N12 90.44(9) . . ?
C7 Fe2 N11 92.12(9) . . ?
C8 Fe2 N12 93.63(9) . . ?
C8 Fe2 N11 89.00(9) . . ?
N11 Fe2 N12 81.32(8) . . ?
C1 Fe1 C2 85.82(9) . . ?
C1 Fe1 C4 90.78(9) . . ?
C1 Fe1 C3 89.27(9) . . ?
C1 Fe1 N10 96.07(9) . . ?
C1 Fe1 N9 177.25(9) . . ?
C2 Fe1 C4 89.86(9) . . ?
C2 Fe1 C3 92.78(9) . . ?
C2 Fe1 N10 178.11(8) . . ?
C2 Fe1 N9 96.93(8) . . ?
C4 Fe1 C3 177.36(10) . . ?
C4 Fe1 N10 90.32(9) . . ?
C4 Fe1 N9 89.46(9) . . ?
C3 Fe1 N10 87.05(9) . . ?
C3 Fe1 N9 90.36(9) . . ?
N10 Fe1 N9 81.19(8) . . ?
C17 C18 H18 118.7 . . ?
N10 C18 H18 118.7 . . ?
N10 C18 C17 122.6(3) . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.7(3) . . ?
C16 C17 H17 120.7 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C15 C14 C13 124.5(2) . . ?
N10 C14 C15 121.1(2) . . ?
N10 C14 C13 114.3(2) . . ?
C12 C13 C14 124.6(2) . . ?
N9 C13 C14 114.1(2) . . ?
N9 C13 C12 121.3(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.7(2) . . ?
C9 C10 H10 120.6 . . ?
C10 C9 H9 118.6 . . ?
N9 C9 C10 122.7(2) . . ?
N9 C9 H9 118.6 . . ?
N1 C1 Fe1 176.3(2) . . ?
N2 C2 Fe1 177.52(19) . . ?
N4 C4 Fe1 178.4(2) . . ?
N3 C3 Fe1 175.3(2) . . ?
C41 C40 H40 118.8 . . ?
N14 C40 H40 118.8 . . ?
N14 C40 C41 122.3(2) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(2) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C53 122.5(2) . . ?
C43 C42 C41 117.9(2) . . ?
C43 C42 C53 119.5(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(2) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 118.8 . . ?
N14 C44 C43 122.5(2) . . ?
N14 C44 H44 118.8 . . ?
C54 C53 C42 173.8(3) . . ?
C53 C54 C45 177.8(3) . . ?
C46 C45 C54 120.6(3) . . ?
C50 C45 C54 119.6(2) . . ?
C50 C45 C46 119.7(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C27 C28 H28 118.6 . . ?
N12 C28 H28 118.6 . . ?
N12 C28 C27 122.8(2) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.6(2) . . ?
C26 C27 H27 120.7 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.3(2) . . ?
C25 C26 H26 120.4 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.2(2) . . ?
C24 C25 H25 120.4 . . ?
C25 C24 C23 123.9(2) . . ?
N12 C24 C25 121.9(2) . . ?
N12 C24 C23 114.2(2) . . ?
C22 C23 C24 123.8(2) . . ?
N11 C23 C24 114.6(2) . . ?
N11 C23 C22 121.5(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.7(2) . . ?
C19 C20 H20 120.6 . . ?
C20 C19 H19 118.7 . . ?
N11 C19 C20 122.7(2) . . ?
N11 C19 H19 118.7 . . ?
N6 C6 Fe2 178.4(2) . . ?
N5 C5 Fe2 178.07(19) . . ?
N7 C7 Fe2 178.9(2) . . ?
N8 C8 Fe2 176.1(2) . . ?
C30 C29 H29 118.9 . . ?
N13 C29 H29 118.9 . . ?
N13 C29 C30 122.2(2) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 117.3(2) . . ?
C30 C31 C51 121.7(2) . . ?
C32 C31 C51 121.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 118.9 . . ?
N13 C33 C32 122.3(2) . . ?
N13 C33 H33 118.9 . . ?
C52 C51 C31 179.2(3) . . ?
C51 C52 C34 178.4(3) . . ?
C35 C34 C52 120.2(2) . . ?
C39 C34 C52 120.1(3) . . ?
C39 C34 C35 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C18 N10 Fe1 126.04(17) . . ?
C18 N10 C14 118.8(2) . . ?
C14 N10 Fe1 115.11(16) . . ?
C13 N9 Fe1 114.88(16) . . ?
C9 N9 Fe1 126.50(16) . . ?
C9 N9 C13 118.6(2) . . ?
C1 N1 Co1 170.82(19) . . ?
C2 N2 Co2 158.49(18) . . ?
C40 N14 Co2 121.71(16) . . ?
C40 N14 C44 118.3(2) . . ?
C44 N14 Co2 119.68(15) . . ?
C28 N12 Fe2 126.77(15) . . ?
C28 N12 C24 118.24(19) . . ?
C24 N12 Fe2 114.97(15) . . ?
C23 N11 Fe2 114.74(15) . . ?
C19 N11 Fe2 126.68(16) . . ?
C19 N11 C23 118.5(2) . . ?
C6 N6 Co2 175.64(18) . . ?
C5 N5 Co1 176.17(18) . 1_655 ?
C29 N13 Co1 121.22(16) . . ?
C33 N13 Co1 120.24(16) . . ?
C33 N13 C29 118.5(2) . . ?

_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_pepy_300K
_database_code_depnum_ccdc_archive 'CCDC 2247073'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H68 Co2 Fe4 N28, 2(C O), O'
_chemical_formula_sum            'C110 H68 Co2 Fe4 N28 O3'
_chemical_formula_weight         2171.18
_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'
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                   13.8579(12)
_cell_length_b                   14.8053(12)
_cell_length_c                   16.0832(14)
_cell_angle_alpha                112.412(2)
_cell_angle_beta                 109.571(2)
_cell_angle_gamma                99.235(2)
_cell_volume                     2712.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.285
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1140 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.6856. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7356
_reflns_number_total             9573
_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         1.519
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.122
_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     688
_refine_ls_number_reflns         9573
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.062
_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)+(0.1488P)²+1.0897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2M-C2M
 1.37 with sigma of 0.02
 C3M-O3M
 1.39 with sigma of 0.02
 O3M-C3M
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2M \\sim O2M: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: O3M(0.5) C3M(0.5) O2M(0.5) O1(0.5) C2M(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C9(H9), C19(H19), C33(H33), C44(H44), C40(H40), C27(H27), C18(H18),
 C35(H35), C20(H20), C22(H22), C12(H12), C29(H29), C41(H41), C50(H50), C25(H25),
  C48(H48), C36(H36), C26(H26), C49(H49), C30(H30), C32(H32), C21(H21),
 C10(H10), C43(H43), C39(H39), C17(H17), C37(H37), C11(H11), C15(H15), C38(H38),
  C46(H46), C47(H47), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.500000 1.000000 0.500000 0.0388(2) Uani 1 2 d S T P . .
Co1 Co 0.000000 1.000000 0.500000 0.0417(2) Uani 1 2 d S T P . .
Fe1 Fe 0.25524(5) 1.20536(4) 0.41953(5) 0.0440(2) Uani 1 1 d . . . . .
Fe2 Fe 0.67560(5) 1.06544(5) 0.28632(4) 0.04257(19) Uani 1 1 d . . . . .
N14 N 0.5880(3) 1.1612(3) 0.6084(3) 0.0506(9) Uani 1 1 d . . . . .
N12 N 0.5520(3) 1.0918(3) 0.2038(3) 0.0498(8) Uani 1 1 d . . . . .
N9 N 0.3610(3) 1.2975(3) 0.4044(3) 0.0523(9) Uani 1 1 d . . . . .
N13 N 0.0418(3) 1.1495(3) 0.6220(3) 0.0545(9) Uani 1 1 d . . . . .
N6 N 0.5678(3) 1.0183(3) 0.4081(3) 0.0511(9) Uani 1 1 d . . . . .
N11 N 0.7403(3) 1.1024(3) 0.2064(3) 0.0513(9) Uani 1 1 d . . . . .
N2 N 0.3766(3) 1.0537(3) 0.4376(3) 0.0503(8) Uani 1 1 d . . . . .
N10 N 0.1783(3) 1.3044(3) 0.4079(3) 0.0572(10) Uani 1 1 d . . . . .
N5 N 0.8653(3) 1.0230(3) 0.4119(3) 0.0550(9) Uani 1 1 d . . . . .
N1 N 0.0936(3) 1.0696(3) 0.4488(3) 0.0538(9) Uani 1 1 d . . . . .
C5 C 0.7953(4) 1.0380(3) 0.3635(3) 0.0463(9) Uani 1 1 d . . . . .
C2 C 0.3322(3) 1.1106(3) 0.4295(3) 0.0457(9) Uani 1 1 d . . . . .
C6 C 0.6082(3) 1.0350(3) 0.3621(3) 0.0450(9) Uani 1 1 d . . . . .
C3 C 0.3248(4) 1.2935(4) 0.5640(4) 0.0564(11) Uani 1 1 d . . . . .
C23 C 0.6779(4) 1.1288(4) 0.1419(4) 0.0572(11) Uani 1 1 d . . . . .
C1 C 0.1515(4) 1.1192(3) 0.4344(3) 0.0459(9) Uani 1 1 d . . . . .
N3 N 0.3615(4) 1.3495(4) 0.6467(4) 0.0808(14) Uani 1 1 d . . . . .
C8 C 0.7391(4) 1.2092(4) 0.3897(4) 0.0578(11) Uani 1 1 d . . . . .
C24 C 0.5707(4) 1.1225(4) 0.1399(3) 0.0567(11) Uani 1 1 d . . . . .
N4 N 0.1378(4) 1.0752(4) 0.1913(4) 0.0823(14) Uani 1 1 d . . . . .
C7 C 0.6165(4) 0.9199(4) 0.1899(3) 0.0545(11) Uani 1 1 d . . . . .
C28 C 0.4536(4) 1.0807(4) 0.2051(4) 0.0609(12) Uani 1 1 d . . . . .
H28 H 0.440698 1.059040 0.248741 0.073 Uiso 1 1 calc R . . . .
C13 C 0.3296(4) 1.3719(4) 0.3866(4) 0.0609(12) Uani 1 1 d . . . . .
N7 N 0.5814(5) 0.8346(4) 0.1335(4) 0.0919(16) Uani 1 1 d . . . . .
C9 C 0.4564(4) 1.2894(4) 0.4065(4) 0.0652(13) Uani 1 1 d . . . . .
H9 H 0.479382 1.238854 0.420107 0.078 Uiso 1 1 calc R . . . .
C14 C 0.2253(5) 1.3770(4) 0.3904(4) 0.0666(13) Uani 1 1 d . . . . .
C19 C 0.8409(4) 1.1063(4) 0.2139(4) 0.0624(12) Uani 1 1 d . . . . .
H19 H 0.884668 1.088116 0.258686 0.075 Uiso 1 1 calc R . . . .
C33 C -0.0337(5) 1.1777(4) 0.6527(5) 0.0727(15) Uani 1 1 d . . . . .
H33 H -0.103489 1.130376 0.620431 0.087 Uiso 1 1 calc R . . . .
C4 C 0.1810(4) 1.1206(4) 0.2752(4) 0.0527(10) Uani 1 1 d . . . . .
C44 C 0.5450(4) 1.2133(4) 0.6661(4) 0.0620(12) Uani 1 1 d . . . . .
H44 H 0.480121 1.177344 0.661187 0.074 Uiso 1 1 calc R . . . .
C40 C 0.6803(4) 1.2148(4) 0.6162(4) 0.0639(12) Uani 1 1 d . . . . .
H40 H 0.711926 1.179747 0.577065 0.077 Uiso 1 1 calc R . . . .
C27 C 0.3720(4) 1.1002(5) 0.1445(4) 0.0744(15) Uani 1 1 d . . . . .
H27 H 0.305043 1.091245 0.146541 0.089 Uiso 1 1 calc R . . . .
C45 C 0.8119(5) 1.6792(4) 0.9381(4) 0.0730(15) Uani 1 1 d . . . . .
C18 C 0.0862(4) 1.3044(4) 0.4164(5) 0.0737(15) Uani 1 1 d . . . . .
H18 H 0.053653 1.254161 0.428911 0.088 Uiso 1 1 calc R . . . .
C42 C 0.6879(5) 1.3726(4) 0.7406(4) 0.0701(15) Uani 1 1 d . . . . .
C31 C 0.0914(5) 1.3445(4) 0.7762(4) 0.0747(15) Uani 1 1 d . . . . .
C34 C 0.1696(5) 1.6302(4) 1.0038(4) 0.0702(14) Uani 1 1 d . . . . .
C35 C 0.2757(5) 1.6961(5) 1.0516(4) 0.0756(15) Uani 1 1 d . . . . .
H35 H 0.327768 1.674075 1.032857 0.091 Uiso 1 1 calc R . . . .
C20 C 0.8810(5) 1.1363(5) 0.1575(5) 0.0772(16) Uani 1 1 d . . . . .
H20 H 0.950683 1.138134 0.164033 0.093 Uiso 1 1 calc R . . . .
C22 C 0.7134(5) 1.1590(5) 0.0831(5) 0.0793(16) Uani 1 1 d . . . . .
H22 H 0.668194 1.176193 0.038284 0.095 Uiso 1 1 calc R . . . .
C51 C 0.1179(6) 1.4456(5) 0.8561(5) 0.0845(17) Uani 1 1 d . . . . .
C12 C 0.3926(5) 1.4368(5) 0.3677(5) 0.0839(18) Uani 1 1 d . . . . .
H12 H 0.369632 1.488005 0.355399 0.101 Uiso 1 1 calc R . . . .
N8 N 0.7760(5) 1.2929(4) 0.4496(4) 0.0986(17) Uani 1 1 d . . . . .
C29 C 0.1405(4) 1.2177(4) 0.6694(4) 0.0684(14) Uani 1 1 d . . . . .
H29 H 0.193396 1.198747 0.650203 0.082 Uiso 1 1 calc R . . . .
C41 C 0.7315(5) 1.3196(4) 0.6793(4) 0.0748(15) Uani 1 1 d . . . . .
H41 H 0.794741 1.354285 0.680703 0.090 Uiso 1 1 calc R . . . .
C50 C 0.7934(5) 1.7088(5) 1.0221(5) 0.0814(16) Uani 1 1 d . . . . .
H50 H 0.750205 1.660076 1.029330 0.098 Uiso 1 1 calc R . . . .
C25 C 0.4913(5) 1.1448(5) 0.0786(4) 0.0774(16) Uani 1 1 d . . . . .
H25 H 0.505552 1.167608 0.036085 0.093 Uiso 1 1 calc R . . . .
C48 C 0.9020(5) 1.8821(5) 1.0823(6) 0.090(2) Uani 1 1 d . . . . .
H48 H 0.935028 1.950427 1.132445 0.108 Uiso 1 1 calc R . . . .
C36 C 0.3037(6) 1.7937(5) 1.1267(5) 0.0856(18) Uani 1 1 d . . . . .
H36 H 0.374939 1.838217 1.159185 0.103 Uiso 1 1 calc R . . . .
C26 C 0.3919(5) 1.1334(5) 0.0806(5) 0.0857(18) Uani 1 1 d . . . . .
H26 H 0.338542 1.147825 0.039331 0.103 Uiso 1 1 calc R . . . .
C49 C 0.8388(5) 1.8101(5) 1.0949(5) 0.0896(19) Uani 1 1 d . . . . .
H49 H 0.827395 1.830293 1.152197 0.107 Uiso 1 1 calc R . . . .
C30 C 0.1690(5) 1.3149(4) 0.7453(4) 0.0782(16) Uani 1 1 d . . . . .
H30 H 0.239356 1.360675 0.775877 0.094 Uiso 1 1 calc R . . . .
C52 C 0.1401(6) 1.5284(5) 0.9234(5) 0.0812(16) Uani 1 1 d . . . . .
C32 C -0.0120(5) 1.2708(5) 0.7277(5) 0.0825(17) Uani 1 1 d . . . . .
H32 H -0.065791 1.286231 0.747330 0.099 Uiso 1 1 calc R . . . .
C21 C 0.8172(6) 1.1635(5) 0.0915(5) 0.0888(19) Uani 1 1 d . . . . .
H21 H 0.842965 1.184530 0.053077 0.107 Uiso 1 1 calc R . . . .
C54 C 0.7705(5) 1.5705(4) 0.8659(4) 0.0807(17) Uani 1 1 d . . . . .
C10 C 0.5221(5) 1.3541(5) 0.3890(5) 0.0835(18) Uani 1 1 d . . . . .
H10 H 0.588882 1.347940 0.392314 0.100 Uiso 1 1 calc R . . . .
C43 C 0.5919(5) 1.3180(4) 0.7328(4) 0.0711(14) Uani 1 1 d . . . . .
H43 H 0.559236 1.350982 0.771759 0.085 Uiso 1 1 calc R . . . .
C53 C 0.7367(5) 1.4801(4) 0.8082(4) 0.0790(17) Uani 1 1 d . . . . .
C39 C 0.0936(6) 1.6634(5) 1.0317(5) 0.0894(18) Uani 1 1 d . . . . .
H39 H 0.022292 1.619141 0.999646 0.107 Uiso 1 1 calc R . . . .
C17 C 0.0374(6) 1.3763(5) 0.4074(6) 0.102(2) Uani 1 1 d . . . . .
H17 H -0.027485 1.373984 0.412971 0.123 Uiso 1 1 calc R . . . .
C37 C 0.2264(8) 1.8255(5) 1.1537(5) 0.097(2) Uani 1 1 d . . . . .
H37 H 0.245371 1.891731 1.204861 0.117 Uiso 1 1 calc R . . . .
C11 C 0.4880(6) 1.4262(5) 0.3671(5) 0.093(2) Uani 1 1 d . . . . .
H11 H 0.529091 1.467947 0.351728 0.112 Uiso 1 1 calc R . . . .
C15 C 0.1817(6) 1.4522(5) 0.3826(6) 0.099(2) Uani 1 1 d . . . . .
H15 H 0.216774 1.503194 0.372342 0.119 Uiso 1 1 calc R . . . .
C38 C 0.1211(7) 1.7602(6) 1.1056(6) 0.097(2) Uani 1 1 d . . . . .
H38 H 0.068766 1.782345 1.123719 0.116 Uiso 1 1 calc R . . . .
C46 C 0.8716(6) 1.7520(4) 0.9254(5) 0.0903(19) Uani 1 1 d . . . . .
H46 H 0.882093 1.732237 0.867752 0.108 Uiso 1 1 calc R . . . .
C47 C 0.9159(6) 1.8537(5) 0.9972(6) 0.097(2) Uani 1 1 d . . . . .
H47 H 0.955165 1.903047 0.987812 0.116 Uiso 1 1 calc R . . . .
C16 C 0.0855(7) 1.4510(6) 0.3902(7) 0.122(3) Uani 1 1 d . . . . .
H16 H 0.053798 1.500170 0.383652 0.147 Uiso 1 1 calc R . . . .
O3M O 0.7705(15) 1.4386(13) 0.3009(15) 0.189(7) Uani 0.5 1 d D . . . .
C3M C 0.6674(17) 1.3745(18) 0.242(2) 0.171(10) Uani 0.5 1 d D . . . .
O2M O 0.555(2) 0.5124(16) 0.1468(14) 0.250(11) Uani 0.5 1 d D U . A 2
O1 O 0.4795(19) 0.3824(11) -0.022(2) 0.296(14) Uani 0.5 1 d . U . B 1
C2M C 0.563(3) 0.439(2) 0.178(3) 0.263(14) Uani 0.5 1 d D U . 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
Co2 N14 2.166(4) . ?
Co2 N14 2.166(4) 2_676 ?
Co2 N6 2.072(4) 2_676 ?
Co2 N6 2.072(4) . ?
Co2 N2 2.112(4) 2_676 ?
Co2 N2 2.112(4) . ?
Co1 N13 2.145(4) . ?
Co1 N13 2.145(4) 2_576 ?
Co1 N5 2.099(4) 1_455 ?
Co1 N5 2.099(4) 2_676 ?
Co1 N1 2.088(4) . ?
Co1 N1 2.088(4) 2_576 ?
Fe1 N9 1.979(4) . ?
Fe1 N10 1.975(4) . ?
Fe1 C2 1.915(4) . ?
Fe1 C3 1.953(5) . ?
Fe1 C1 1.903(4) . ?
Fe1 C4 1.945(5) . ?
Fe2 N12 1.984(3) . ?
Fe2 N11 1.977(3) . ?
Fe2 C5 1.917(4) . ?
Fe2 C6 1.900(4) . ?
Fe2 C8 1.947(5) . ?
Fe2 C7 1.937(5) . ?
N14 C44 1.334(6) . ?
N14 C40 1.332(6) . ?
N12 C24 1.351(6) . ?
N12 C28 1.356(6) . ?
N9 C13 1.340(6) . ?
N9 C9 1.336(6) . ?
N13 C33 1.356(6) . ?
N13 C29 1.320(6) . ?
N6 C6 1.138(6) . ?
N11 C23 1.339(6) . ?
N11 C19 1.348(6) . ?
N2 C2 1.140(5) . ?
N10 C14 1.337(6) . ?
N10 C18 1.328(6) . ?
N5 C5 1.137(6) . ?
N1 C1 1.141(6) . ?
C3 N3 1.134(6) . ?
C23 C24 1.462(7) . ?
C23 C22 1.379(7) . ?
C8 N8 1.132(7) . ?
C24 C25 1.389(7) . ?
N4 C4 1.127(6) . ?
C7 N7 1.135(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(7) . ?
C13 C14 1.479(8) . ?
C13 C12 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C14 C15 1.375(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.342(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.385(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(8) . ?
C45 C50 1.378(9) . ?
C45 C54 1.448(8) . ?
C45 C46 1.371(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(8) . ?
C42 C41 1.383(8) . ?
C42 C43 1.380(8) . ?
C42 C53 1.420(7) . ?
C31 C51 1.438(8) . ?
C31 C30 1.392(8) . ?
C31 C32 1.398(8) . ?
C34 C35 1.383(8) . ?
C34 C52 1.439(8) . ?
C34 C39 1.367(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.387(8) . ?
C51 C52 1.190(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.358(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(7) . ?
C41 H41 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.372(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(9) . ?
C48 C47 1.359(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(10) . ?
C26 H26 0.9300 . ?
C49 H49 0.9300 . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C21 H21 0.9300 . ?
C54 C53 1.197(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(9) . ?
C43 H43 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.354(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.366(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(11) . ?
C11 H11 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.377(10) . ?
C38 H38 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.372(8) . ?
C47 H47 0.9300 . ?
C16 H16 0.9300 . ?
O3M C3M 1.346(13) . ?
O2M C2M 1.368(19) . ?

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
N14 Co2 N14 180.0 . 2_676 ?
N6 Co2 N14 90.27(15) . 2_676 ?
N6 Co2 N14 90.27(15) 2_676 . ?
N6 Co2 N14 89.73(15) 2_676 2_676 ?
N6 Co2 N14 89.73(15) . . ?
N6 Co2 N6 180.0 2_676 . ?
N6 Co2 N2 89.13(14) . . ?
N6 Co2 N2 90.86(14) 2_676 . ?
N6 Co2 N2 89.14(14) 2_676 2_676 ?
N6 Co2 N2 90.87(14) . 2_676 ?
N2 Co2 N14 85.53(14) 2_676 2_676 ?
N2 Co2 N14 94.47(14) 2_676 . ?
N2 Co2 N14 94.47(14) . 2_676 ?
N2 Co2 N14 85.53(14) . . ?
N2 Co2 N2 180.0 2_676 . ?
N13 Co1 N13 180.0 2_576 . ?
N5 Co1 N13 90.42(15) 1_455 . ?
N5 Co1 N13 90.42(15) 2_676 2_576 ?
N5 Co1 N13 89.58(15) 1_455 2_576 ?
N5 Co1 N13 89.58(15) 2_676 . ?
N5 Co1 N5 180.0 2_676 1_455 ?
N1 Co1 N13 91.13(15) . 2_576 ?
N1 Co1 N13 88.87(15) . . ?
N1 Co1 N13 88.87(15) 2_576 2_576 ?
N1 Co1 N13 91.13(15) 2_576 . ?
N1 Co1 N5 91.28(15) . 2_676 ?
N1 Co1 N5 88.72(15) . 1_455 ?
N1 Co1 N5 88.72(15) 2_576 2_676 ?
N1 Co1 N5 91.28(15) 2_576 1_455 ?
N1 Co1 N1 180.0 2_576 . ?
N10 Fe1 N9 81.03(17) . . ?
C2 Fe1 N9 97.55(17) . . ?
C2 Fe1 N10 178.52(17) . . ?
C2 Fe1 C3 92.41(19) . . ?
C2 Fe1 C4 90.08(19) . . ?
C3 Fe1 N9 90.59(18) . . ?
C3 Fe1 N10 88.03(18) . . ?
C1 Fe1 N9 178.53(17) . . ?
C1 Fe1 N10 97.51(17) . . ?
C1 Fe1 C2 83.91(18) . . ?
C1 Fe1 C3 89.15(19) . . ?
C1 Fe1 C4 90.36(18) . . ?
C4 Fe1 N9 89.84(17) . . ?
C4 Fe1 N10 89.49(18) . . ?
C4 Fe1 C3 177.39(19) . . ?
N11 Fe2 N12 81.09(15) . . ?
C5 Fe2 N12 178.72(17) . . ?
C5 Fe2 N11 98.07(16) . . ?
C5 Fe2 C8 88.3(2) . . ?
C5 Fe2 C7 88.56(19) . . ?
C6 Fe2 N12 95.87(16) . . ?
C6 Fe2 N11 176.57(16) . . ?
C6 Fe2 C5 85.00(18) . . ?
C6 Fe2 C8 88.68(19) . . ?
C6 Fe2 C7 89.28(19) . . ?
C8 Fe2 N12 92.66(19) . . ?
C8 Fe2 N11 89.87(18) . . ?
C7 Fe2 N12 90.51(18) . . ?
C7 Fe2 N11 92.33(18) . . ?
C7 Fe2 C8 176.4(2) . . ?
C44 N14 Co2 119.5(3) . . ?
C40 N14 Co2 123.3(3) . . ?
C40 N14 C44 117.0(4) . . ?
C24 N12 Fe2 114.6(3) . . ?
C24 N12 C28 118.8(4) . . ?
C28 N12 Fe2 126.6(3) . . ?
C13 N9 Fe1 115.1(3) . . ?
C9 N9 Fe1 126.4(3) . . ?
C9 N9 C13 118.5(4) . . ?
C33 N13 Co1 120.7(3) . . ?
C29 N13 Co1 122.0(3) . . ?
C29 N13 C33 117.4(5) . . ?
C6 N6 Co2 175.5(4) . . ?
C23 N11 Fe2 115.4(3) . . ?
C23 N11 C19 118.7(4) . . ?
C19 N11 Fe2 125.9(3) . . ?
C2 N2 Co2 158.6(4) . . ?
C14 N10 Fe1 115.6(4) . . ?
C18 N10 Fe1 125.6(4) . . ?
C18 N10 C14 118.8(5) . . ?
C5 N5 Co1 177.1(4) . 1_655 ?
C1 N1 Co1 170.1(4) . . ?
N5 C5 Fe2 177.6(4) . . ?
N2 C2 Fe1 177.6(4) . . ?
N6 C6 Fe2 179.0(4) . . ?
N3 C3 Fe1 175.1(5) . . ?
N11 C23 C24 114.3(4) . . ?
N11 C23 C22 121.9(5) . . ?
C22 C23 C24 123.8(4) . . ?
N1 C1 Fe1 176.1(4) . . ?
N8 C8 Fe2 179.8(7) . . ?
N12 C24 C23 114.5(4) . . ?
N12 C24 C25 120.5(5) . . ?
C25 C24 C23 125.0(4) . . ?
N7 C7 Fe2 179.6(5) . . ?
N12 C28 H28 118.7 . . ?
N12 C28 C27 122.7(5) . . ?
C27 C28 H28 118.7 . . ?
N9 C13 C14 114.1(4) . . ?
N9 C13 C12 120.9(5) . . ?
C12 C13 C14 125.0(5) . . ?
N9 C9 H9 119.0 . . ?
N9 C9 C10 122.1(6) . . ?
C10 C9 H9 119.0 . . ?
N10 C14 C13 113.9(4) . . ?
N10 C14 C15 121.7(6) . . ?
C15 C14 C13 124.3(5) . . ?
N11 C19 H19 119.0 . . ?
N11 C19 C20 122.1(5) . . ?
C20 C19 H19 119.0 . . ?
N13 C33 H33 118.5 . . ?
C32 C33 N13 122.9(5) . . ?
C32 C33 H33 118.5 . . ?
N4 C4 Fe1 177.0(5) . . ?
N14 C44 H44 118.3 . . ?
N14 C44 C43 123.5(5) . . ?
C43 C44 H44 118.3 . . ?
N14 C40 H40 118.3 . . ?
N14 C40 C41 123.3(5) . . ?
C41 C40 H40 118.3 . . ?
C28 C27 H27 120.8 . . ?
C28 C27 C26 118.5(5) . . ?
C26 C27 H27 120.8 . . ?
C50 C45 C54 119.1(6) . . ?
C46 C45 C50 119.9(5) . . ?
C46 C45 C54 121.1(6) . . ?
N10 C18 H18 118.9 . . ?
N10 C18 C17 122.2(6) . . ?
C17 C18 H18 118.9 . . ?
C41 C42 C53 122.4(6) . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 C53 119.8(6) . . ?
C30 C31 C51 121.2(6) . . ?
C30 C31 C32 117.0(5) . . ?
C32 C31 C51 121.9(6) . . ?
C35 C34 C52 119.5(6) . . ?
C39 C34 C35 119.6(6) . . ?
C39 C34 C52 120.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
C23 C22 H22 120.4 . . ?
C23 C22 C21 119.3(5) . . ?
C21 C22 H22 120.4 . . ?
C52 C51 C31 178.7(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
N13 C29 H29 118.3 . . ?
N13 C29 C30 123.5(5) . . ?
C30 C29 H29 118.3 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.0(6) . . ?
C49 C50 H50 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(6) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.7(7) . . ?
C37 C36 H36 120.1 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C50 C49 C48 119.3(7) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C51 C52 C34 177.9(7) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C20 C21 C22 118.7(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C53 C54 C45 178.3(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 119.0(5) . . ?
C42 C43 H43 120.5 . . ?
C54 C53 C42 174.9(8) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(7) . . ?
C38 C39 H39 119.7 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(7) . . ?
C16 C17 H17 120.4 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C39 C38 C37 119.9(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(7) . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?

_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_pepy_50K
_database_code_depnum_ccdc_archive 'CCDC 2247074'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H68 Co2 Fe4 N28, 2(C O), O'
_chemical_formula_sum            'C110 H68 Co2 Fe4 N28 O3'
_chemical_formula_weight         2171.18
_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'
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                   13.4126(4)
_cell_length_b                   14.6128(6)
_cell_length_c                   15.7476(6)
_cell_angle_alpha                112.0100(10)
_cell_angle_beta                 109.1130(10)
_cell_angle_gamma                99.9300(10)
_cell_volume                     2545.68(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      27.399
_cell_measurement_theta_min      2.447
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0977 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.9174. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62891
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.904
_diffrn_ambient_temperature      49.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7734
_reflns_number_total             8924
_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         1.459
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8924
_refine_ls_number_restraints     417
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.138
_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)+(0.0606P)²+4.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2M-O2
 1.36 with sigma of 0.02
 O2-C2M
 1.37 with sigma of 0.02
 C3M-O3
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2M \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O2) \\sim Ueq, Uanis(C2M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O3(0.5) C3M(0.5) O1(0.5) O2(0.5) C2M(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C12(H12), C11(H11), C10(H10), C9(H9),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C28(H28), C27(H27), C26(H26), C25(H25), C22(H22), C21(H21),
 C20(H20), C19(H19), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
;
_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
Co1 Co 0.000000 0.000000 0.000000 0.00792(14) Uani 1 2 d S TU P . .
Co2 Co 0.500000 0.000000 0.000000 0.00745(14) Uani 1 2 d S TU P . .
Fe2 Fe 0.68043(3) 0.06446(3) -0.20788(3) 0.00985(12) Uani 1 1 d . U . . .
Fe1 Fe 0.25923(4) 0.19979(3) -0.07624(3) 0.01136(12) Uani 1 1 d . U . . .
C18 C 0.0865(3) 0.3038(3) -0.0776(3) 0.0191(7) Uani 1 1 d . U . . .
H18 H 0.052030 0.253050 -0.062581 0.023 Uiso 1 1 calc R . . . .
C17 C 0.0371(3) 0.3764(3) -0.0867(3) 0.0266(8) Uani 1 1 d . U . . .
H17 H -0.030696 0.375071 -0.079607 0.032 Uiso 1 1 calc R . . . .
C16 C 0.0883(3) 0.4519(3) -0.1066(3) 0.0316(9) Uani 1 1 d . U . . .
H16 H 0.056120 0.503318 -0.113228 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1874(3) 0.4513(3) -0.1165(3) 0.0274(8) Uani 1 1 d . U . . .
H15 H 0.224397 0.502841 -0.129198 0.033 Uiso 1 1 calc R . . . .
C14 C 0.2317(3) 0.3744(3) -0.1078(3) 0.0181(7) Uani 1 1 d . U . . .
C13 C 0.3381(3) 0.3679(2) -0.1128(2) 0.0161(7) Uani 1 1 d . U . . .
C12 C 0.4037(3) 0.4340(3) -0.1330(3) 0.0227(7) Uani 1 1 d . U . . .
H12 H 0.379347 0.486112 -0.147383 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5044(3) 0.4237(3) -0.1322(3) 0.0240(8) Uani 1 1 d . U . . .
H11 H 0.549325 0.467430 -0.147214 0.029 Uiso 1 1 calc R . . . .
C10 C 0.5389(3) 0.3483(3) -0.1091(3) 0.0210(7) Uani 1 1 d . U . . .
H10 H 0.608480 0.340538 -0.106596 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4695(3) 0.2845(3) -0.0896(2) 0.0161(7) Uani 1 1 d . U . . .
H9 H 0.493162 0.232975 -0.073701 0.019 Uiso 1 1 calc R . . . .
C1 C 0.1500(3) 0.1167(2) -0.0609(2) 0.0121(6) Uani 1 1 d . U . . .
C2 C 0.3376(2) 0.1064(2) -0.0641(2) 0.0124(6) Uani 1 1 d . U . . .
C4 C 0.1851(3) 0.1133(2) -0.2225(3) 0.0136(6) Uani 1 1 d . U . . .
C3 C 0.3298(3) 0.2912(2) 0.0700(3) 0.0148(7) Uani 1 1 d . U . . .
C40 C 0.6815(3) 0.2008(3) 0.1099(2) 0.0173(7) Uani 1 1 d . U . . .
H40 H 0.715087 0.163521 0.070277 0.021 Uiso 1 1 calc R . . . .
C41 C 0.7349(3) 0.3068(3) 0.1727(3) 0.0190(7) Uani 1 1 d . U . . .
H41 H 0.802001 0.342256 0.173787 0.023 Uiso 1 1 calc R . . . .
C42 C 0.6891(3) 0.3616(3) 0.2350(2) 0.0173(7) Uani 1 1 d . U . . .
C43 C 0.5897(3) 0.3065(3) 0.2287(2) 0.0189(7) Uani 1 1 d . U . . .
H43 H 0.556723 0.340764 0.270639 0.023 Uiso 1 1 calc R . . . .
C44 C 0.5392(3) 0.2014(3) 0.1608(2) 0.0169(7) Uani 1 1 d . U . . .
H44 H 0.469458 0.164984 0.154977 0.020 Uiso 1 1 calc R . . . .
C53 C 0.7401(3) 0.4720(3) 0.3027(3) 0.0217(7) Uani 1 1 d . U . . .
C54 C 0.7719(3) 0.5640(3) 0.3585(3) 0.0219(7) Uani 1 1 d . U . . .
C45 C 0.8110(3) 0.6729(3) 0.4284(3) 0.0189(7) Uani 1 1 d . U . . .
C46 C 0.8742(3) 0.7479(3) 0.4143(3) 0.0243(8) Uani 1 1 d . U . . .
H46 H 0.886537 0.727232 0.354853 0.029 Uiso 1 1 calc R . . . .
C47 C 0.9187(3) 0.8521(3) 0.4866(3) 0.0245(8) Uani 1 1 d . U . . .
H47 H 0.961866 0.903068 0.477185 0.029 Uiso 1 1 calc R . . . .
C48 C 0.9000(3) 0.8816(3) 0.5730(3) 0.0214(7) Uani 1 1 d . U . . .
H48 H 0.933036 0.952677 0.623909 0.026 Uiso 1 1 calc R . . . .
C49 C 0.8338(3) 0.8090(3) 0.5860(3) 0.0236(8) Uani 1 1 d . U . . .
H49 H 0.819040 0.830533 0.644243 0.028 Uiso 1 1 calc R . . . .
C50 C 0.7891(3) 0.7046(3) 0.5135(3) 0.0216(7) Uani 1 1 d . U . . .
H50 H 0.743303 0.654504 0.521959 0.026 Uiso 1 1 calc R . . . .
C28 C 0.4521(3) 0.0773(2) -0.2961(2) 0.0150(6) Uani 1 1 d . U . . .
H28 H 0.436454 0.055009 -0.250981 0.018 Uiso 1 1 calc R . . . .
C27 C 0.3687(3) 0.0951(3) -0.3609(3) 0.0207(7) Uani 1 1 d . U . . .
H27 H 0.296951 0.084768 -0.360638 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3920(3) 0.1281(3) -0.4260(3) 0.0282(8) Uani 1 1 d . U . . .
H26 H 0.336485 0.141797 -0.470630 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4967(3) 0.1410(3) -0.4257(3) 0.0286(8) Uani 1 1 d . U . . .
H25 H 0.513486 0.162770 -0.470697 0.034 Uiso 1 1 calc R . . . .
C24 C 0.5770(3) 0.1219(3) -0.3589(3) 0.0185(7) Uani 1 1 d . U . . .
C23 C 0.6896(3) 0.1313(3) -0.3532(2) 0.0174(7) Uani 1 1 d . U . . .
C22 C 0.7313(3) 0.1663(3) -0.4093(3) 0.0246(8) Uani 1 1 d . U . . .
H22 H 0.685922 0.186257 -0.454879 0.029 Uiso 1 1 calc R . . . .
C21 C 0.8387(3) 0.1723(3) -0.3989(3) 0.0253(8) Uani 1 1 d . U . . .
H21 H 0.868256 0.196412 -0.436757 0.030 Uiso 1 1 calc R . . . .
C20 C 0.9026(3) 0.1422(3) -0.3320(3) 0.0204(7) Uani 1 1 d . U . . .
H20 H 0.976781 0.145334 -0.323361 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8565(3) 0.1077(2) -0.2780(3) 0.0160(7) Uani 1 1 d . U . . .
H19 H 0.900411 0.086780 -0.232531 0.019 Uiso 1 1 calc R . . . .
C6 C 0.6058(2) 0.0357(2) -0.1336(2) 0.0122(6) Uani 1 1 d . U . . .
C5 C 0.8027(3) 0.0389(2) -0.1278(2) 0.0132(6) Uani 1 1 d . U . . .
C7 C 0.6207(3) -0.0839(3) -0.3055(2) 0.0161(7) Uani 1 1 d . U . . .
C8 C 0.7483(3) 0.2107(3) -0.1032(3) 0.0165(7) Uani 1 1 d . U . . .
C29 C 0.1465(3) 0.2054(3) 0.1655(2) 0.0188(7) Uani 1 1 d . U . . .
H29 H 0.201736 0.185896 0.144565 0.023 Uiso 1 1 calc R . . . .
C30 C 0.1768(3) 0.3032(3) 0.2443(3) 0.0216(7) Uani 1 1 d . U . . .
H30 H 0.251635 0.350159 0.276824 0.026 Uiso 1 1 calc R . . . .
C31 C 0.0965(3) 0.3330(3) 0.2761(3) 0.0195(7) Uani 1 1 d . U . . .
C32 C -0.0107(3) 0.2597(3) 0.2264(3) 0.0194(7) Uani 1 1 d . U . . .
H32 H -0.067240 0.276155 0.246979 0.023 Uiso 1 1 calc R . . . .
C33 C -0.0353(3) 0.1636(3) 0.1478(2) 0.0174(7) Uani 1 1 d . U . . .
H33 H -0.109398 0.114995 0.114370 0.021 Uiso 1 1 calc R . . . .
C51 C 0.1235(3) 0.4339(3) 0.3569(3) 0.0217(7) Uani 1 1 d . U . . .
C52 C 0.1462(3) 0.5196(3) 0.4239(3) 0.0206(7) Uani 1 1 d . U . . .
C34 C 0.1727(3) 0.6228(3) 0.5016(2) 0.0169(7) Uani 1 1 d . U . . .
C35 C 0.2820(3) 0.6945(3) 0.5514(2) 0.0178(7) Uani 1 1 d . U . . .
H35 H 0.339577 0.674295 0.534948 0.021 Uiso 1 1 calc R . . . .
C36 C 0.3057(3) 0.7952(3) 0.6247(3) 0.0206(7) Uani 1 1 d . U . . .
H36 H 0.379836 0.843817 0.658630 0.025 Uiso 1 1 calc R . . . .
C37 C 0.2220(3) 0.8256(3) 0.6488(3) 0.0218(7) Uani 1 1 d . U . . .
H37 H 0.238690 0.894873 0.698692 0.026 Uiso 1 1 calc R . . . .
C38 C 0.1139(3) 0.7545(3) 0.5998(3) 0.0209(7) Uani 1 1 d . U . . .
H38 H 0.056769 0.775435 0.616460 0.025 Uiso 1 1 calc R . . . .
C39 C 0.0885(3) 0.6536(3) 0.5273(3) 0.0203(7) Uani 1 1 d . U . . .
H39 H 0.014480 0.605173 0.494744 0.024 Uiso 1 1 calc R . . . .
N10 N 0.1811(2) 0.3008(2) -0.0888(2) 0.0148(6) Uani 1 1 d . U . . .
N9 N 0.3706(2) 0.2928(2) -0.0924(2) 0.0142(5) Uani 1 1 d . U . . .
N1 N 0.0871(2) 0.0655(2) -0.04694(19) 0.0120(5) Uani 1 1 d . U . . .
N2 N 0.3831(2) 0.0474(2) -0.05506(19) 0.0121(5) Uani 1 1 d . U . . .
N4 N 0.1416(2) 0.0648(2) -0.3098(2) 0.0201(6) Uani 1 1 d . U . . .
N3 N 0.3665(2) 0.3497(2) 0.1544(2) 0.0205(6) Uani 1 1 d . U . . .
N14 N 0.5840(2) 0.1481(2) 0.10237(19) 0.0122(5) Uani 1 1 d . U . . .
N12 N 0.5551(2) 0.0904(2) -0.29440(19) 0.0133(5) Uani 1 1 d . U . . .
N11 N 0.7522(2) 0.1025(2) -0.28730(19) 0.0130(5) Uani 1 1 d . U . . .
N6 N 0.5613(2) 0.0204(2) -0.08594(19) 0.0114(5) Uani 1 1 d . U . . .
N5 N 0.8755(2) 0.0243(2) -0.07704(19) 0.0118(5) Uani 1 1 d . U . . .
N7 N 0.5846(2) -0.1719(2) -0.3611(2) 0.0220(6) Uani 1 1 d . U . . .
N8 N 0.7927(3) 0.2943(2) -0.0374(3) 0.0294(7) Uani 1 1 d . U . . .
N13 N 0.0415(2) 0.1361(2) 0.11676(19) 0.0116(5) Uani 1 1 d . U . . .
O3 O 0.2306(7) 0.5585(6) 0.1987(8) 0.082(3) Uani 0.5 1 d D U . . .
C3M C 0.3288(6) 0.6398(6) 0.2610(7) 0.040(2) Uani 0.5 1 d D U . . .
O1 O 0.5503(9) 0.6128(6) 0.5309(6) 0.076(3) Uani 0.5 1 d . U . A 2
O2 O 0.4425(10) 0.5001(7) 0.3504(7) 0.119(4) Uani 0.5 1 d D U . B 1
C2M C 0.4829(19) 0.6051(12) 0.4182(16) 0.171(8) Uani 0.5 1 d D U . B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.881(3) 2 ?
Co1 N1 1.881(3) . ?
Co1 N5 1.894(3) 2_655 ?
Co1 N5 1.894(3) 1_455 ?
Co1 N13 1.963(3) 2 ?
Co1 N13 1.963(3) . ?
Co2 N2 1.904(3) . ?
Co2 N2 1.904(3) 2_655 ?
Co2 N14 1.976(3) 2_655 ?
Co2 N14 1.976(3) . ?
Co2 N6 1.882(3) . ?
Co2 N6 1.882(3) 2_655 ?
Fe2 C6 1.880(3) . ?
Fe2 C5 1.905(3) . ?
Fe2 C7 1.950(3) . ?
Fe2 C8 1.954(3) . ?
Fe2 N12 1.983(3) . ?
Fe2 N11 1.981(3) . ?
Fe1 C1 1.875(3) . ?
Fe1 C2 1.887(3) . ?
Fe1 C4 1.943(3) . ?
Fe1 C3 1.953(3) . ?
Fe1 N10 1.983(3) . ?
Fe1 N9 1.988(3) . ?
C18 C17 1.371(5) . ?
C18 N10 1.343(4) . ?
C17 C16 1.387(5) . ?
C16 C15 1.390(5) . ?
C15 C14 1.388(5) . ?
C14 C13 1.473(5) . ?
C14 N10 1.353(4) . ?
C13 C12 1.390(5) . ?
C13 N9 1.354(4) . ?
C12 C11 1.381(5) . ?
C11 C10 1.387(5) . ?
C10 C9 1.389(5) . ?
C9 N9 1.341(4) . ?
C1 N1 1.161(4) . ?
C2 N2 1.164(4) . ?
C4 N4 1.155(4) . ?
C3 N3 1.146(4) . ?
C40 C41 1.376(5) . ?
C40 N14 1.342(4) . ?
C41 C42 1.399(5) . ?
C42 C43 1.385(5) . ?
C42 C53 1.435(5) . ?
C43 C44 1.377(5) . ?
C44 N14 1.342(4) . ?
C53 C54 1.198(5) . ?
C54 C45 1.428(5) . ?
C45 C46 1.397(5) . ?
C45 C50 1.392(5) . ?
C46 C47 1.384(5) . ?
C47 C48 1.385(5) . ?
C48 C49 1.384(5) . ?
C49 C50 1.385(5) . ?
C28 C27 1.382(5) . ?
C28 N12 1.352(4) . ?
C27 C26 1.383(5) . ?
C26 C25 1.382(5) . ?
C25 C24 1.388(5) . ?
C24 C23 1.462(5) . ?
C24 N12 1.353(4) . ?
C23 C22 1.386(5) . ?
C23 N11 1.355(4) . ?
C22 C21 1.379(5) . ?
C21 C20 1.385(5) . ?
C20 C19 1.386(5) . ?
C19 N11 1.343(4) . ?
C6 N6 1.159(4) . ?
C5 N5 1.152(4) . ?
C7 N7 1.148(4) . ?
C8 N8 1.148(5) . ?
C29 C30 1.374(5) . ?
C29 N13 1.347(4) . ?
C30 C31 1.398(5) . ?
C31 C32 1.389(5) . ?
C31 C51 1.426(5) . ?
C32 C33 1.372(5) . ?
C33 N13 1.337(4) . ?
C51 C52 1.201(5) . ?
C52 C34 1.430(5) . ?
C34 C35 1.401(5) . ?
C34 C39 1.406(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.388(5) . ?
C37 C38 1.387(5) . ?
C38 C39 1.380(5) . ?
O3 C3M 1.359(10) . ?
O2 C2M 1.377(13) . ?

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 Co1 N1 180.00(13) 2 . ?
N1 Co1 N5 88.65(11) 2 2_655 ?
N1 Co1 N5 91.35(11) . 2_655 ?
N1 Co1 N5 88.65(11) . 1_455 ?
N1 Co1 N5 91.35(11) 2 1_455 ?
N1 Co1 N13 90.40(10) 2 . ?
N1 Co1 N13 90.40(10) . 2 ?
N1 Co1 N13 89.60(10) 2 2 ?
N1 Co1 N13 89.60(10) . . ?
N5 Co1 N5 180.0(2) 2_655 1_455 ?
N5 Co1 N13 89.56(11) 2_655 . ?
N5 Co1 N13 90.44(11) 2_655 2 ?
N5 Co1 N13 90.44(11) 1_455 . ?
N5 Co1 N13 89.56(11) 1_455 2 ?
N13 Co1 N13 180.0 . 2 ?
N2 Co2 N2 180.0 . 2_655 ?
N2 Co2 N14 86.72(11) . . ?
N2 Co2 N14 93.28(11) . 2_655 ?
N2 Co2 N14 93.28(11) 2_655 . ?
N2 Co2 N14 86.72(11) 2_655 2_655 ?
N14 Co2 N14 180.0 2_655 . ?
N6 Co2 N2 90.93(10) . 2_655 ?
N6 Co2 N2 89.07(10) 2_655 2_655 ?
N6 Co2 N2 90.93(10) 2_655 . ?
N6 Co2 N2 89.07(10) . . ?
N6 Co2 N14 90.11(11) 2_655 . ?
N6 Co2 N14 89.89(11) . . ?
N6 Co2 N14 90.11(11) . 2_655 ?
N6 Co2 N14 89.89(11) 2_655 2_655 ?
N6 Co2 N6 180.0 2_655 . ?
C6 Fe2 C5 86.94(12) . . ?
C6 Fe2 C7 90.12(13) . . ?
C6 Fe2 C8 88.91(13) . . ?
C6 Fe2 N12 94.79(12) . . ?
C6 Fe2 N11 175.40(12) . . ?
C5 Fe2 C7 88.70(13) . . ?
C5 Fe2 C8 87.08(13) . . ?
C5 Fe2 N12 178.18(11) . . ?
C5 Fe2 N11 97.03(12) . . ?
C7 Fe2 C8 175.72(13) . . ?
C7 Fe2 N12 90.73(12) . . ?
C7 Fe2 N11 92.29(12) . . ?
C8 Fe2 N12 93.50(12) . . ?
C8 Fe2 N11 88.97(12) . . ?
N11 Fe2 N12 81.26(11) . . ?
C1 Fe1 C2 85.83(12) . . ?
C1 Fe1 C4 90.82(13) . . ?
C1 Fe1 C3 89.41(13) . . ?
C1 Fe1 N10 95.93(12) . . ?
C1 Fe1 N9 177.09(12) . . ?
C2 Fe1 C4 89.99(13) . . ?
C2 Fe1 C3 92.74(13) . . ?
C2 Fe1 N10 178.21(12) . . ?
C2 Fe1 N9 97.06(12) . . ?
C4 Fe1 C3 177.26(13) . . ?
C4 Fe1 N10 90.26(12) . . ?
C4 Fe1 N9 89.43(12) . . ?
C3 Fe1 N10 87.00(12) . . ?
C3 Fe1 N9 90.21(12) . . ?
N10 Fe1 N9 81.17(11) . . ?
N10 C18 C17 123.2(3) . . ?
C18 C17 C16 118.6(3) . . ?
C17 C16 C15 119.0(3) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C14 C13 124.4(3) . . ?
N10 C14 C15 121.4(3) . . ?
N10 C14 C13 114.1(3) . . ?
C12 C13 C14 124.3(3) . . ?
N9 C13 C14 114.2(3) . . ?
N9 C13 C12 121.4(3) . . ?
C11 C12 C13 119.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C11 C10 C9 118.6(3) . . ?
N9 C9 C10 122.6(3) . . ?
N1 C1 Fe1 176.2(3) . . ?
N2 C2 Fe1 177.2(3) . . ?
N4 C4 Fe1 177.8(3) . . ?
N3 C3 Fe1 174.7(3) . . ?
N14 C40 C41 122.6(3) . . ?
C40 C41 C42 119.2(3) . . ?
C41 C42 C53 122.4(3) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 C53 119.6(3) . . ?
C44 C43 C42 119.2(3) . . ?
N14 C44 C43 123.0(3) . . ?
C54 C53 C42 173.3(4) . . ?
C53 C54 C45 177.7(4) . . ?
C46 C45 C54 120.9(3) . . ?
C50 C45 C54 119.6(3) . . ?
C50 C45 C46 119.5(3) . . ?
C47 C46 C45 120.2(3) . . ?
C46 C47 C48 119.5(3) . . ?
C49 C48 C47 120.9(3) . . ?
C48 C49 C50 119.5(3) . . ?
C49 C50 C45 120.3(3) . . ?
N12 C28 C27 122.6(3) . . ?
C28 C27 C26 118.6(3) . . ?
C25 C26 C27 119.5(3) . . ?
C26 C25 C24 119.3(3) . . ?
C25 C24 C23 124.0(3) . . ?
N12 C24 C25 121.6(3) . . ?
N12 C24 C23 114.4(3) . . ?
C22 C23 C24 124.1(3) . . ?
N11 C23 C24 114.4(3) . . ?
N11 C23 C22 121.5(3) . . ?
C21 C22 C23 119.9(3) . . ?
C22 C21 C20 118.6(3) . . ?
C21 C20 C19 118.9(3) . . ?
N11 C19 C20 122.7(3) . . ?
N6 C6 Fe2 178.4(3) . . ?
N5 C5 Fe2 177.8(3) . . ?
N7 C7 Fe2 177.9(3) . . ?
N8 C8 Fe2 175.3(3) . . ?
N13 C29 C30 122.7(3) . . ?
C29 C30 C31 119.3(3) . . ?
C30 C31 C51 121.5(3) . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 C51 121.3(3) . . ?
C33 C32 C31 120.3(3) . . ?
N13 C33 C32 122.2(3) . . ?
C52 C51 C31 178.9(4) . . ?
C51 C52 C34 178.4(4) . . ?
C35 C34 C52 120.4(3) . . ?
C35 C34 C39 119.5(3) . . ?
C39 C34 C52 120.1(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C37 120.6(3) . . ?
C38 C37 C36 119.8(3) . . ?
C39 C38 C37 120.7(3) . . ?
C38 C39 C34 119.7(3) . . ?
C18 N10 Fe1 126.3(2) . . ?
C18 N10 C14 118.5(3) . . ?
C14 N10 Fe1 115.2(2) . . ?
C13 N9 Fe1 114.8(2) . . ?
C9 N9 Fe1 126.4(2) . . ?
C9 N9 C13 118.7(3) . . ?
C1 N1 Co1 169.9(3) . . ?
C2 N2 Co2 158.1(2) . . ?
C40 N14 Co2 121.8(2) . . ?
C40 N14 C44 117.9(3) . . ?
C44 N14 Co2 120.0(2) . . ?
C28 N12 Fe2 126.5(2) . . ?
C28 N12 C24 118.5(3) . . ?
C24 N12 Fe2 115.0(2) . . ?
C23 N11 Fe2 114.8(2) . . ?
C19 N11 Fe2 126.7(2) . . ?
C19 N11 C23 118.3(3) . . ?
C6 N6 Co2 175.6(2) . . ?
C5 N5 Co1 175.9(2) . 1_655 ?
C29 N13 Co1 121.2(2) . . ?
C33 N13 Co1 120.4(2) . . ?
C33 N13 C29 118.3(3) . . ?

_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_pepy_808nm
_database_code_depnum_ccdc_archive 'CCDC 2247075'
loop_
_audit_author_name
_audit_author_address
'Wenjing Jiang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H68 Co2 Fe4 N28, 2(C O), O'
_chemical_formula_sum            'C110 H68 Co2 Fe4 N28 O3'
_chemical_formula_weight         2171.18
_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'
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                   13.6686(11)
_cell_length_b                   14.8739(12)
_cell_length_c                   16.0438(13)
_cell_angle_alpha                112.159(2)
_cell_angle_beta                 110.128(3)
_cell_angle_gamma                100.153(3)
_cell_volume                     2654.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    50(2)
_cell_measurement_theta_max      27.268
_cell_measurement_theta_min      2.407
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1143 before and 0.0824 after correction. The Ratio of minimum to maximum transmission is 0.8535. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            112256
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      50.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7202
_reflns_number_total             9122
_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         1.451
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9122
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.145
_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)+(0.1095P)²+3.3509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3M-O3
 1.34 with sigma of 0.02
 O2-C2M
 1.38 with sigma of 0.02
 C2M-O2
 1.38 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2M \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O3(0.5) C3M(0.5) O2(0.5) O1(0.5) C2M(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C15(H15), C12(H12), C11(H11), C10(H10), C9(H9),
 C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C28(H28), C27(H27), C26(H26), C25(H25), C22(H22), C21(H21),
 C20(H20), C19(H19), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
;
_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
Co1 Co 0.000000 0.000000 0.000000 0.0102(2) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.000000 0.000000 0.0098(2) Uani 1 2 d S T P . .
Fe2 Fe 0.67140(5) 0.06530(4) -0.21787(4) 0.01166(18) Uani 1 1 d . . . . .
Fe1 Fe 0.25807(5) 0.20819(4) -0.08166(4) 0.01240(18) Uani 1 1 d . . . . .
C18 C 0.0870(4) 0.3069(3) -0.0862(3) 0.0234(10) Uani 1 1 d . . . . .
H18 H 0.051678 0.254695 -0.074898 0.028 Uiso 1 1 calc R . . . .
C17 C 0.0384(5) 0.3794(4) -0.0943(4) 0.0339(13) Uani 1 1 d . . . . .
H17 H -0.028786 0.377515 -0.088621 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0915(5) 0.4555(4) -0.1110(5) 0.0438(15) Uani 1 1 d . . . . .
H16 H 0.060297 0.506067 -0.117774 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1891(5) 0.4563(4) -0.1177(4) 0.0404(14) Uani 1 1 d . . . . .
H15 H 0.226285 0.508615 -0.127775 0.049 Uiso 1 1 calc R . . . .
C14 C 0.2338(4) 0.3813(3) -0.1098(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 0.3373(4) 0.3749(3) -0.1143(3) 0.0205(10) Uani 1 1 d . . . . .
C12 C 0.4034(4) 0.4399(3) -0.1340(3) 0.0277(12) Uani 1 1 d . . . . .
H12 H 0.380698 0.491644 -0.147694 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5008(5) 0.4283(4) -0.1332(4) 0.0319(12) Uani 1 1 d . . . . .
H11 H 0.545776 0.471718 -0.146935 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5338(4) 0.3529(4) -0.1123(4) 0.0278(11) Uani 1 1 d . . . . .
H10 H 0.601350 0.344092 -0.111241 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4653(4) 0.2905(3) -0.0931(3) 0.0171(9) Uani 1 1 d . . . . .
H9 H 0.487811 0.239428 -0.077785 0.021 Uiso 1 1 calc R . . . .
C1 C 0.1521(4) 0.1207(3) -0.0668(3) 0.0145(9) Uani 1 1 d . . . . .
C2 C 0.3316(4) 0.1115(3) -0.0726(3) 0.0128(9) Uani 1 1 d . . . . .
C4 C 0.1770(4) 0.1244(3) -0.2286(3) 0.0164(9) Uani 1 1 d . . . . .
C3 C 0.3295(4) 0.2975(3) 0.0648(3) 0.0177(9) Uani 1 1 d . . . . .
C40 C 0.6825(4) 0.2187(3) 0.1187(3) 0.0210(10) Uani 1 1 d . . . . .
H40 H 0.715500 0.184845 0.078733 0.025 Uiso 1 1 calc R . . . .
C41 C 0.7343(4) 0.3250(4) 0.1832(4) 0.0286(12) Uani 1 1 d . . . . .
H41 H 0.800156 0.362868 0.186059 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6870(4) 0.3752(3) 0.2442(3) 0.0248(11) Uani 1 1 d . . . . .
C43 C 0.5908(4) 0.3168(3) 0.2360(3) 0.0246(11) Uani 1 1 d . . . . .
H43 H 0.556959 0.347932 0.276285 0.029 Uiso 1 1 calc R . . . .
C44 C 0.5436(4) 0.2110(3) 0.1675(3) 0.0201(10) Uani 1 1 d . . . . .
H44 H 0.476074 0.171813 0.161077 0.024 Uiso 1 1 calc R . . . .
C53 C 0.7362(4) 0.4847(4) 0.3127(3) 0.0292(12) Uani 1 1 d . . . . .
C54 C 0.7678(5) 0.5751(4) 0.3698(3) 0.0292(12) Uani 1 1 d . . . . .
C45 C 0.8091(4) 0.6829(3) 0.4444(3) 0.0217(10) Uani 1 1 d . . . . .
C46 C 0.8695(4) 0.7596(3) 0.4326(3) 0.0267(11) Uani 1 1 d . . . . .
H46 H 0.877887 0.741949 0.372697 0.032 Uiso 1 1 calc R . . . .
C47 C 0.9177(4) 0.8626(3) 0.5097(3) 0.0215(10) Uani 1 1 d . . . . .
H47 H 0.959662 0.915132 0.502789 0.026 Uiso 1 1 calc R . . . .
C48 C 0.9032(4) 0.8871(3) 0.5963(3) 0.0216(10) Uani 1 1 d . . . . .
H48 H 0.937435 0.956393 0.649553 0.026 Uiso 1 1 calc R . . . .
C49 C 0.8387(4) 0.8105(3) 0.6061(3) 0.0239(11) Uani 1 1 d . . . . .
H49 H 0.827794 0.828260 0.664796 0.029 Uiso 1 1 calc R . . . .
C50 C 0.7912(4) 0.7092(3) 0.5295(3) 0.0257(11) Uani 1 1 d . . . . .
H50 H 0.746215 0.657301 0.535019 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4456(4) 0.0802(3) -0.2972(3) 0.0162(9) Uani 1 1 d . . . . .
H28 H 0.433838 0.058063 -0.251938 0.019 Uiso 1 1 calc R . . . .
C27 C 0.3610(4) 0.0998(3) -0.3570(3) 0.0212(10) Uani 1 1 d . . . . .
H27 H 0.292127 0.090407 -0.353650 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3790(4) 0.1338(3) -0.4223(3) 0.0224(10) Uani 1 1 d . . . . .
H26 H 0.322946 0.148956 -0.463749 0.027 Uiso 1 1 calc R . . . .
C25 C 0.4799(4) 0.1450(3) -0.4255(3) 0.0225(10) Uani 1 1 d . . . . .
H25 H 0.493674 0.168277 -0.469323 0.027 Uiso 1 1 calc R . . . .
C24 C 0.5615(4) 0.1223(3) -0.3649(3) 0.0170(9) Uani 1 1 d . . . . .
C23 C 0.6695(4) 0.1284(3) -0.3644(3) 0.0169(9) Uani 1 1 d . . . . .
C22 C 0.7054(4) 0.1596(3) -0.4240(3) 0.0203(10) Uani 1 1 d . . . . .
H22 H 0.659124 0.179310 -0.468188 0.024 Uiso 1 1 calc R . . . .
C21 C 0.8086(4) 0.1615(3) -0.4178(3) 0.0229(10) Uani 1 1 d . . . . .
H21 H 0.834080 0.182657 -0.457939 0.027 Uiso 1 1 calc R . . . .
C20 C 0.8758(4) 0.1324(3) -0.3530(3) 0.0213(10) Uani 1 1 d . . . . .
H20 H 0.947249 0.133129 -0.348047 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8353(4) 0.1022(3) -0.2955(3) 0.0184(9) Uani 1 1 d . . . . .
H19 H 0.880631 0.082402 -0.250874 0.022 Uiso 1 1 calc R . . . .
C6 C 0.6075(4) 0.0381(3) -0.1385(3) 0.0142(9) Uani 1 1 d . . . . .
C5 C 0.7919(4) 0.0368(3) -0.1411(3) 0.0115(8) Uani 1 1 d . . . . .
C7 C 0.6050(4) -0.0824(3) -0.3144(3) 0.0170(9) Uani 1 1 d . U . . .
C8 C 0.7433(4) 0.2109(3) -0.1143(3) 0.0179(9) Uani 1 1 d . . . . .
C29 C 0.1442(4) 0.2226(3) 0.1690(3) 0.0167(9) Uani 1 1 d . . . . .
H29 H 0.199761 0.205473 0.149985 0.020 Uiso 1 1 calc R . . . .
C30 C 0.1719(4) 0.3207(3) 0.2446(3) 0.0211(10) Uani 1 1 d . . . . .
H30 H 0.244705 0.370047 0.275675 0.025 Uiso 1 1 calc R . . . .
C31 C 0.0931(4) 0.3470(3) 0.2753(3) 0.0207(10) Uani 1 1 d . . . . .
C32 C -0.0134(4) 0.2710(3) 0.2258(3) 0.0211(10) Uani 1 1 d . . . . .
H32 H -0.069854 0.285760 0.244517 0.025 Uiso 1 1 calc R . . . .
C33 C -0.0353(4) 0.1757(3) 0.1503(3) 0.0181(9) Uani 1 1 d . . . . .
H33 H -0.107813 0.125232 0.117022 0.022 Uiso 1 1 calc R . . . .
C51 C 0.1187(4) 0.4467(3) 0.3552(3) 0.0218(10) Uani 1 1 d . . . . .
C52 C 0.1403(4) 0.5303(3) 0.4231(3) 0.0230(10) Uani 1 1 d . . . . .
C34 C 0.1673(4) 0.6309(3) 0.5035(3) 0.0183(10) Uani 1 1 d . . . . .
C35 C 0.2754(4) 0.7031(3) 0.5572(3) 0.0208(10) Uani 1 1 d . . . . .
H35 H 0.332489 0.685717 0.540983 0.025 Uiso 1 1 calc R . . . .
C36 C 0.2998(4) 0.8004(3) 0.6343(3) 0.0234(11) Uani 1 1 d . . . . .
H36 H 0.373840 0.848907 0.671285 0.028 Uiso 1 1 calc R . . . .
C37 C 0.2171(4) 0.8271(3) 0.6575(3) 0.0234(11) Uani 1 1 d . . . . .
H37 H 0.234030 0.894119 0.709580 0.028 Uiso 1 1 calc R . . . .
C38 C 0.1092(4) 0.7559(4) 0.6045(3) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.052636 0.774128 0.620987 0.030 Uiso 1 1 calc R . . . .
C39 C 0.0834(4) 0.6579(3) 0.5275(3) 0.0230(10) Uani 1 1 d . . . . .
H39 H 0.009391 0.609472 0.491398 0.028 Uiso 1 1 calc R . . . .
N10 N 0.1812(3) 0.3073(3) -0.0937(3) 0.0177(8) Uani 1 1 d . . . . .
N9 N 0.3683(3) 0.3001(3) -0.0954(2) 0.0157(8) Uani 1 1 d . . . . .
N1 N 0.0939(3) 0.0696(3) -0.0526(2) 0.0149(8) Uani 1 1 d . . . . .
N2 N 0.3739(3) 0.0527(3) -0.0655(2) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.1288(3) 0.0818(3) -0.3150(3) 0.0221(9) Uani 1 1 d . . . . .
N3 N 0.3672(3) 0.3540(3) 0.1496(3) 0.0239(9) Uani 1 1 d . . . . .
N14 N 0.5887(3) 0.1619(3) 0.1101(2) 0.0156(8) Uani 1 1 d . . . . .
N12 N 0.5443(3) 0.0911(3) -0.3003(2) 0.0147(8) Uani 1 1 d . . . . .
N11 N 0.7346(3) 0.0999(3) -0.3007(2) 0.0153(8) Uani 1 1 d . . . . .
N6 N 0.5695(3) 0.0218(3) -0.0895(3) 0.0163(8) Uani 1 1 d . . . . .
N5 N 0.8619(3) 0.0200(3) -0.0914(2) 0.0145(8) Uani 1 1 d . . . . .
N7 N 0.5645(4) -0.1709(3) -0.3689(3) 0.0283(10) Uani 1 1 d . . . . .
N8 N 0.7869(4) 0.2959(3) -0.0519(3) 0.0366(11) Uani 1 1 d . . . . .
N13 N 0.0422(3) 0.1501(3) 0.1209(2) 0.0167(8) Uani 1 1 d . . . . .
O3 O 0.6660(7) 0.3641(6) -0.2550(6) 0.048(2) Uani 0.5 1 d D . . . .
C3M C 0.7686(9) 0.4420(8) -0.1946(10) 0.047(3) Uani 0.5 1 d D . . . .
O2 O 0.4471(10) 0.4981(8) 0.3502(7) 0.101(5) Uani 0.5 1 d D U . A 1
O1 O 0.5381(15) 0.6138(8) 0.5303(10) 0.111(6) Uani 0.5 1 d . . . B 2
C2M C 0.4684(18) 0.6029(11) 0.3912(18) 0.152(9) Uani 0.5 1 d D U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.090(4) . ?
Co1 N1 2.090(4) 2 ?
Co1 N5 2.103(3) 1_455 ?
Co1 N5 2.103(3) 2_655 ?
Co1 N13 2.142(3) . ?
Co1 N13 2.142(3) 2 ?
Co2 N2 2.131(3) . ?
Co2 N2 2.131(3) 2_655 ?
Co2 N14 2.162(3) . ?
Co2 N14 2.162(3) 2_655 ?
Co2 N6 2.061(4) . ?
Co2 N6 2.062(4) 2_655 ?
Fe2 C6 1.891(5) . ?
Fe2 C5 1.911(4) . ?
Fe2 C7 1.952(4) . ?
Fe2 C8 1.957(5) . ?
Fe2 N12 1.987(3) . ?
Fe2 N11 1.981(4) . ?
Fe1 C1 1.911(5) . ?
Fe1 C2 1.915(4) . ?
Fe1 C4 1.959(4) . ?
Fe1 C3 1.962(4) . ?
Fe1 N10 1.984(3) . ?
Fe1 N9 1.979(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(6) . ?
C18 N10 1.332(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(6) . ?
C14 C13 1.460(7) . ?
C14 N10 1.364(6) . ?
C13 C12 1.403(7) . ?
C13 N9 1.357(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.369(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(7) . ?
C9 H9 0.9500 . ?
C9 N9 1.348(6) . ?
C1 N1 1.143(6) . ?
C2 N2 1.149(5) . ?
C4 N4 1.148(5) . ?
C3 N3 1.151(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C40 N14 1.336(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.411(7) . ?
C42 C43 1.375(7) . ?
C42 C53 1.438(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(6) . ?
C44 H44 0.9500 . ?
C44 N14 1.344(6) . ?
C53 C54 1.195(7) . ?
C54 C45 1.446(6) . ?
C45 C46 1.399(7) . ?
C45 C50 1.392(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(6) . ?
C50 H50 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.382(6) . ?
C28 N12 1.351(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.392(6) . ?
C24 C23 1.460(7) . ?
C24 N12 1.355(5) . ?
C23 C22 1.395(6) . ?
C23 N11 1.360(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.374(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(7) . ?
C19 H19 0.9500 . ?
C19 N11 1.344(6) . ?
C6 N6 1.152(6) . ?
C5 N5 1.151(5) . ?
C7 N7 1.160(6) . ?
C8 N8 1.151(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C29 N13 1.344(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(7) . ?
C31 C32 1.405(7) . ?
C31 C51 1.429(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(6) . ?
C33 H33 0.9500 . ?
C33 N13 1.356(6) . ?
C51 C52 1.203(6) . ?
C52 C34 1.436(6) . ?
C34 C35 1.395(7) . ?
C34 C39 1.405(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 H39 0.9500 . ?
O3 C3M 1.376(12) . ?
O2 C2M 1.372(13) . ?

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 Co1 N1 180.0 . 2 ?
N1 Co1 N5 92.18(13) . 2_655 ?
N1 Co1 N5 87.82(13) 2 2_655 ?
N1 Co1 N5 87.82(13) . 1_455 ?
N1 Co1 N5 92.18(13) 2 1_455 ?
N1 Co1 N13 90.87(13) 2 . ?
N1 Co1 N13 89.13(13) . . ?
N1 Co1 N13 90.87(13) . 2 ?
N1 Co1 N13 89.13(13) 2 2 ?
N5 Co1 N5 180.0(3) 2_655 1_455 ?
N5 Co1 N13 90.16(13) 2_655 . ?
N5 Co1 N13 90.16(13) 1_455 2 ?
N5 Co1 N13 89.84(13) 2_655 2 ?
N5 Co1 N13 89.84(13) 1_455 . ?
N13 Co1 N13 180.0 . 2 ?
N2 Co2 N2 180.0 2_655 . ?
N2 Co2 N14 95.26(13) 2_655 . ?
N2 Co2 N14 95.26(13) . 2_655 ?
N2 Co2 N14 84.74(13) 2_655 2_655 ?
N2 Co2 N14 84.74(13) . . ?
N14 Co2 N14 180.0(2) 2_655 . ?
N6 Co2 N2 88.21(14) . . ?
N6 Co2 N2 91.79(14) 2_655 . ?
N6 Co2 N2 91.79(14) . 2_655 ?
N6 Co2 N2 88.21(14) 2_655 2_655 ?
N6 Co2 N14 90.46(14) 2_655 . ?
N6 Co2 N14 89.54(14) . . ?
N6 Co2 N14 89.54(14) 2_655 2_655 ?
N6 Co2 N14 90.46(14) . 2_655 ?
N6 Co2 N6 180.0 . 2_655 ?
C6 Fe2 C5 83.72(17) . . ?
C6 Fe2 C7 89.09(17) . . ?
C6 Fe2 C8 88.96(18) . . ?
C6 Fe2 N12 96.25(16) . . ?
C6 Fe2 N11 176.79(15) . . ?
C5 Fe2 C7 87.95(16) . . ?
C5 Fe2 C8 88.56(16) . . ?
C5 Fe2 N12 178.55(15) . . ?
C5 Fe2 N11 98.85(16) . . ?
C7 Fe2 C8 176.17(16) . . ?
C7 Fe2 N12 90.60(15) . . ?
C7 Fe2 N11 92.90(16) . . ?
C8 Fe2 N12 92.89(15) . . ?
C8 Fe2 N11 89.20(16) . . ?
N11 Fe2 N12 81.22(15) . . ?
C1 Fe1 C2 82.10(17) . . ?
C1 Fe1 C4 90.58(17) . . ?
C1 Fe1 C3 88.37(17) . . ?
C1 Fe1 N10 98.20(16) . . ?
C1 Fe1 N9 179.30(15) . . ?
C2 Fe1 C4 90.99(16) . . ?
C2 Fe1 C3 93.57(16) . . ?
C2 Fe1 N10 178.99(15) . . ?
C2 Fe1 N9 98.15(16) . . ?
C4 Fe1 C3 175.14(17) . . ?
C4 Fe1 N10 88.04(15) . . ?
C4 Fe1 N9 90.07(16) . . ?
C3 Fe1 N10 87.41(15) . . ?
C3 Fe1 N9 90.96(16) . . ?
N9 Fe1 N10 81.55(15) . . ?
C17 C18 H18 118.7 . . ?
N10 C18 H18 118.7 . . ?
N10 C18 C17 122.7(5) . . ?
C18 C17 H17 121.1 . . ?
C18 C17 C16 117.8(5) . . ?
C16 C17 H17 121.1 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.3 . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C15 C14 C13 125.6(5) . . ?
N10 C14 C15 119.6(5) . . ?
N10 C14 C13 114.8(4) . . ?
C12 C13 C14 125.0(4) . . ?
N9 C13 C14 114.2(4) . . ?
N9 C13 C12 120.8(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.3(5) . . ?
C9 C10 H10 120.8 . . ?
C10 C9 H9 118.8 . . ?
N9 C9 C10 122.3(4) . . ?
N9 C9 H9 118.8 . . ?
N1 C1 Fe1 175.8(3) . . ?
N2 C2 Fe1 177.8(4) . . ?
N4 C4 Fe1 175.0(3) . . ?
N3 C3 Fe1 175.3(4) . . ?
C41 C40 H40 118.4 . . ?
N14 C40 H40 118.4 . . ?
N14 C40 C41 123.3(5) . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.6(5) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C53 121.5(5) . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 C53 120.2(5) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 118.3 . . ?
N14 C44 C43 123.4(5) . . ?
N14 C44 H44 118.3 . . ?
C54 C53 C42 173.9(6) . . ?
C53 C54 C45 176.2(5) . . ?
C46 C45 C54 120.2(4) . . ?
C50 C45 C54 119.3(4) . . ?
C50 C45 C46 120.4(4) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C27 C28 H28 118.6 . . ?
N12 C28 H28 118.6 . . ?
N12 C28 C27 122.8(4) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.6(5) . . ?
C26 C27 H27 120.7 . . ?
C27 C26 H26 120.7 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C25 C24 C23 125.0(4) . . ?
N12 C24 C25 120.7(4) . . ?
N12 C24 C23 114.3(4) . . ?
C22 C23 C24 124.2(4) . . ?
N11 C23 C24 114.5(4) . . ?
N11 C23 C22 121.3(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 121.0 . . ?
C19 C20 C21 118.0(4) . . ?
C19 C20 H20 121.0 . . ?
C20 C19 H19 118.7 . . ?
N11 C19 C20 122.7(4) . . ?
N11 C19 H19 118.7 . . ?
N6 C6 Fe2 179.4(4) . . ?
N5 C5 Fe2 176.3(4) . . ?
N7 C7 Fe2 177.2(4) . . ?
N8 C8 Fe2 178.5(4) . . ?
C30 C29 H29 118.5 . . ?
N13 C29 H29 118.5 . . ?
N13 C29 C30 122.9(4) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 117.5(4) . . ?
C30 C31 C51 121.8(5) . . ?
C32 C31 C51 120.7(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 118.6 . . ?
N13 C33 C32 122.8(4) . . ?
N13 C33 H33 118.6 . . ?
C52 C51 C31 179.4(5) . . ?
C51 C52 C34 178.9(5) . . ?
C35 C34 C52 120.9(4) . . ?
C35 C34 C39 119.4(4) . . ?
C39 C34 C52 119.6(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.7(5) . . ?
C38 C39 H39 120.2 . . ?
C18 N10 Fe1 125.8(3) . . ?
C18 N10 C14 120.0(4) . . ?
C14 N10 Fe1 114.2(3) . . ?
C13 N9 Fe1 114.9(3) . . ?
C9 N9 Fe1 125.9(3) . . ?
C9 N9 C13 119.1(4) . . ?
C1 N1 Co1 169.3(3) . . ?
C2 N2 Co2 156.8(3) . . ?
C40 N14 Co2 123.2(3) . . ?
C40 N14 C44 117.5(4) . . ?
C44 N14 Co2 119.1(3) . . ?
C28 N12 Fe2 126.2(3) . . ?
C28 N12 C24 118.9(4) . . ?
C24 N12 Fe2 115.0(3) . . ?
C23 N11 Fe2 114.9(3) . . ?
C19 N11 Fe2 126.2(3) . . ?
C19 N11 C23 118.8(4) . . ?
C6 N6 Co2 177.0(3) . . ?
C5 N5 Co1 174.9(3) . 1_655 ?
C29 N13 Co1 122.1(3) . . ?
C29 N13 C33 117.5(4) . . ?
C33 N13 Co1 120.4(3) . . ?

