# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 1911576'
loop_
_audit_author_name
_audit_author_address
'Haomiao Xie'
;Texas A M University
United States of America
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Co Fe2 N6, 2(C12 H4 N4)'
_chemical_formula_sum            'C74 H46 Co Fe2 N14'
_chemical_formula_weight         1301.88
_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 0.0000 0.0005 '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 0.2130 0.3560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1960 0.3060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0595(5)
_cell_length_b                   12.6422(5)
_cell_length_c                   19.9814(8)
_cell_angle_alpha                88.0990(10)
_cell_angle_beta                 84.1870(10)
_cell_angle_gamma                71.5970(10)
_cell_volume                     2875.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.124
_cell_measurement_theta_min      2.152
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0854 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.9000. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56557
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         17.141
_diffrn_reflns_theta_min         1.148
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12468
_reflns_number_total             16730
_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         0.411
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         16730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.008
_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)+(0.0401P)²+0.6971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H29(0.018) H19(0.017) H10(0.019) H85(0.018) H11(0.017) H9(0.02)
 H67(0.017) H8(0.018) H66(0.017) H42(0.021) H20(0.021) H34(0.019) H52(0.022)
 H44(0.019) H41(0.025) H82(0.017) H53(0.019) H14(0.016) H50(0.019) H86(0.019)
 H69(0.019) H22(0.018) H57(0.026) H16(0.015) H25(0.022) H37(0.019) H70(0.019)
 H45(0.021) H31(0.018) H21(0.021) H56(0.023) H24(0.021) H43(0.024) H23(0.018)
 H36(0.022) H40(0.028) H51(0.021) H47(0.029) H59(0.025) H58(0.026) H83(0.018)
 H26(0.02) H35(0.022) H55(0.024) H39(0.025) H46(0.027)
 Fixed X: H29(0.4971) H19(0.1816) H10(0.9406) H85(0.9505) H11(0.7648)
 H9(0.9592) H67(1.0319) H8(0.8011) H66(1.0872) H42(0.7466) H20(0.0794)
 H34(0.7933) H52(0.2064) H44(0.5518) H41(0.7627) H82(0.9278) H53(0.2127)
 H14(0.5933) H50(0.5381) H86(1.0198) H69(1.1304) H22(0.3488) H57(0.1559)
 H16(0.2809) H25(0.3148) H37(0.6264) H70(1.1898) H45(0.5463) H31(0.6975)
 H21(0.1648) H56(0.1005) H24(0.3055) H43(0.4058) H23(0.3835) H36(0.7676)
 H40(0.6323) H51(0.4052) H47(0.3101) H59(0.4425) H58(0.3668) H83(0.8606)
 H26(0.4062) H35(0.8554) H55(0.2769) H39(0.5328) H46(0.3963)
 Fixed Y: H29(0.5032) H19(-0.03) H10(-0.1317) H85(0.4095) H11(-0.1769)
 H9(0.0021) H67(0.4717) H8(0.0908) H66(0.594) H42(0.5273) H20(0.0983)
 H34(0.2014) H52(-0.3711) H44(0.8359) H41(0.7196) H82(0.774) H53(-0.2396) H14(-
 0.2165) H50(-0.3428) H86(0.5158) H69(0.2331) H22(0.2255) H57(-0.1839) H16(-
 0.1307) H25(0.4114) H37(-0.0732) H70(0.3532) H45(0.6428) H31(0.3669)
 H21(0.2286) H56(-0.0545) H24(0.2282) H43(0.9103) H23(0.1083) H36(-0.105)
 H40(0.8051) H51(-0.4343) H47(0.7628) H59(-0.0891) H58(-0.2059) H83(0.6675)
 H26(0.4658) H35(0.0329) H55(0.0037) H39(0.6676) H46(0.5982)
 Fixed Z: H29(0.2594) H19(0.2223) H10(0.3684) H85(0.1676) H11(0.3833)
 H9(0.2877) H67(0.4283) H8(0.2266) H66(0.3546) H42(0.0677) H20(0.144)
 H34(0.0395) H52(0.4785) H44(-0.0033) H41(0.0836) H82(0.2224) H53(0.3808)
 H14(0.3851) H50(0.4544) H86(0.0888) H69(0.282) H22(0.1207) H57(0.6017)
 H16(0.3033) H25(0.4532) H37(0.1039) H70(0.2098) H45(-0.0296) H31(0.0891)
 H21(0.0934) H56(0.5021) H24(0.4615) H43(0.098) H23(0.3713) H36(0.0124)
 H40(0.1879) H51(0.5239) H47(0.1345) H59(0.5311) H58(0.6194) H83(0.3014)
 H26(0.3547) H35(-0.0198) H55(0.4583) H39(0.2374) H46(0.0555)
;
_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 0.53234(2) 0.10411(2) 0.22540(2) 0.01076(6) Uani 1 1 d . . . . .
Fe48 Fe 0.54675(2) 0.69506(2) 0.10124(2) 0.01239(6) Uani 1 1 d . . . . .
Fe54 Fe 0.31459(2) -0.21411(2) 0.49114(2) 0.01197(6) Uani 1 1 d . . . . .
N4 N 0.62679(13) 0.07775(12) 0.12640(7) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.56064(12) 0.25293(12) 0.20278(7) 0.0121(3) Uani 1 1 d . . . . .
N75 N 1.10028(15) 0.05362(14) 0.36978(8) 0.0221(3) Uani 1 1 d . . . . .
N6 N 0.69288(13) 0.01186(12) 0.26712(7) 0.0124(3) Uani 1 1 d . . . . .
N5 N 0.44265(13) 0.21070(12) 0.31177(7) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.49710(12) -0.03090(11) 0.27147(7) 0.0112(3) Uani 1 1 d . . . . .
N60 N 1.17450(16) 0.75833(15) 0.25489(8) 0.0246(4) Uani 1 1 d . . . . .
N7 N 0.37176(13) 0.10305(12) 0.18762(7) 0.0128(3) Uani 1 1 d . . . . .
N73 N 1.02679(16) 0.28966(15) 0.53897(8) 0.0267(4) Uani 1 1 d . . . . .
C33 C 0.67418(15) 0.15885(14) 0.10617(8) 0.0126(3) Uani 1 1 d . . . . .
N76 N 1.00825(17) 0.92690(15) 0.12107(9) 0.0265(4) Uani 1 1 d . . . . .
C81 C 0.97996(15) 0.65828(15) 0.14568(9) 0.0140(3) Uani 1 1 d . . . . .
N80 N 1.0670(2) 0.66644(17) -0.02846(9) 0.0365(5) Uani 1 1 d . . . . .
C65 C 1.14963(14) 0.48649(15) 0.27411(9) 0.0139(3) Uani 1 1 d . . . . .
C28 C 0.51435(15) 0.34055(14) 0.24465(8) 0.0129(3) Uani 1 1 d . . . . .
C61 C 1.18247(16) 0.66723(16) 0.24331(9) 0.0168(4) Uani 1 1 d . . . . .
C84 C 0.89494(15) 0.52709(14) 0.24376(9) 0.0142(3) Uani 1 1 d . . . . .
N88 N 0.75094(16) 0.54888(16) 0.40700(9) 0.0311(4) Uani 1 1 d . . . . .
C32 C 0.62788(15) 0.26252(14) 0.14625(8) 0.0121(3) Uani 1 1 d . . . . .
C29 C 0.53183(16) 0.44181(14) 0.22983(9) 0.0152(3) Uani 1 1 d . . . . .
H29 H 0.4971 0.5032 0.2594 0.018 Uiso 1 1 calc R . . . .
C90 C 0.84670(18) 0.35518(17) 0.27664(10) 0.0243(4) Uani 1 1 d . . . . .
C19 C 0.21382(15) 0.02390(15) 0.20163(9) 0.0146(3) Uani 1 1 d . . . . .
H19 H 0.1816 -0.0300 0.2223 0.017 Uiso 1 1 calc R . . . .
C68 C 1.08093(15) 0.33542(15) 0.36524(9) 0.0143(3) Uani 1 1 d . . . . .
C10 C 0.87771(15) -0.09575(15) 0.34228(9) 0.0158(3) Uani 1 1 d . . . . .
H10 H 0.9406 -0.1317 0.3684 0.019 Uiso 1 1 calc R . . . .
C85 C 0.94539(15) 0.48354(15) 0.17849(9) 0.0150(3) Uani 1 1 d . . . . .
H85 H 0.9505 0.4095 0.1676 0.018 Uiso 1 1 calc R . . . .
C11 C 0.77380(15) -0.12243(14) 0.35109(8) 0.0141(3) Uani 1 1 d . . . . .
H11 H 0.7648 -0.1769 0.3833 0.017 Uiso 1 1 calc R . . . .
C9 C 0.88842(16) -0.01644(15) 0.29514(9) 0.0165(3) Uani 1 1 d . . . . .
H9 H 0.9592 0.0021 0.2877 0.020 Uiso 1 1 calc R . . . .
C67 C 1.06566(15) 0.44714(15) 0.38424(8) 0.0146(3) Uani 1 1 d . . . . .
H67 H 1.0319 0.4717 0.4283 0.017 Uiso 1 1 calc R . . . .
C8 C 0.79386(15) 0.03571(15) 0.25882(9) 0.0147(3) Uani 1 1 d . . . . .
H8 H 0.8011 0.0908 0.2266 0.018 Uiso 1 1 calc R . . . .
N91 N 0.8445(2) 0.26874(17) 0.26300(11) 0.0404(5) Uani 1 1 d . . . . .
C78 C 1.01272(17) 0.72763(16) 0.09530(9) 0.0176(4) Uani 1 1 d . . . . .
C66 C 1.09862(15) 0.52004(15) 0.34045(9) 0.0144(3) Uani 1 1 d . . . . .
H66 H 1.0872 0.5940 0.3546 0.017 Uiso 1 1 calc R . . . .
C62 C 1.19151(15) 0.55605(15) 0.22820(9) 0.0164(4) Uani 1 1 d . . . . .
N64 N 1.29844(17) 0.47148(16) 0.11499(9) 0.0310(4) Uani 1 1 d . . . . .
C42 C 0.70716(16) 0.57759(15) 0.10313(10) 0.0178(4) Uani 1 1 d . . . . .
H42 H 0.7466 0.5273 0.0677 0.021 Uiso 1 1 calc R . . . .
C74 C 1.08249(15) 0.14285(16) 0.38951(9) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.15381(16) 0.09930(15) 0.15505(9) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.0794 0.0983 0.1440 0.021 Uiso 1 1 calc R . . . .
C30 C 0.60084(15) 0.45407(14) 0.17117(9) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.76011(16) 0.14397(15) 0.05209(9) 0.0160(3) Uani 1 1 d . . . . .
H34 H 0.7933 0.2014 0.0395 0.019 Uiso 1 1 calc R . . . .
C52 C 0.27239(16) -0.34922(15) 0.46167(9) 0.0181(4) Uani 1 1 d . . . . .
H52 H 0.2064 -0.3711 0.4785 0.022 Uiso 1 1 calc R . . . .
C44 C 0.50348(16) 0.79803(15) 0.02059(9) 0.0160(3) Uani 1 1 d . . . . .
H44 H 0.5518 0.8359 -0.0033 0.019 Uiso 1 1 calc R . . . .
C41 C 0.71584(17) 0.68537(15) 0.11198(10) 0.0207(4) Uani 1 1 d . . . . .
H41 H 0.7627 0.7196 0.0836 0.025 Uiso 1 1 calc R . . . .
C87 C 0.84934(16) 0.46326(15) 0.29202(9) 0.0171(4) Uani 1 1 d . . . . .
C82 C 0.93189(15) 0.70032(14) 0.21122(9) 0.0143(3) Uani 1 1 d . . . . .
H82 H 0.9278 0.7740 0.2224 0.017 Uiso 1 1 calc R . . . .
C53 C 0.27568(16) -0.27555(15) 0.40685(9) 0.0155(3) Uani 1 1 d . . . . .
H53 H 0.2127 -0.2396 0.3808 0.019 Uiso 1 1 calc R . . . .
C14 C 0.53997(15) -0.17221(14) 0.35556(8) 0.0133(3) Uani 1 1 d . . . . .
H14 H 0.5933 -0.2165 0.3851 0.016 Uiso 1 1 calc R . . . .
C77 C 1.01039(17) 0.83773(16) 0.10964(9) 0.0188(4) Uani 1 1 d . . . . .
C27 C 0.44892(15) 0.31585(14) 0.30747(8) 0.0131(3) Uani 1 1 d . . . . .
C50 C 0.45844(16) -0.33352(14) 0.44827(9) 0.0158(3) Uani 1 1 d . . . . .
H50 H 0.5381 -0.3428 0.4544 0.019 Uiso 1 1 calc R . . . .
C86 C 0.98635(16) 0.54687(15) 0.13166(9) 0.0161(3) Uani 1 1 d . . . . .
H86 H 1.0198 0.5158 0.0888 0.019 Uiso 1 1 calc R . . . .
C12 C 0.68345(15) -0.06834(14) 0.31218(8) 0.0113(3) Uani 1 1 d . . . . .
C17 C 0.39256(15) -0.04571(14) 0.26717(8) 0.0115(3) Uani 1 1 d . . . . .
C69 C 1.12481(15) 0.30498(15) 0.29745(9) 0.0160(3) Uani 1 1 d . . . . .
H69 H 1.1304 0.2331 0.2820 0.019 Uiso 1 1 calc R . . . .
C22 C 0.31358(16) 0.17417(14) 0.14212(8) 0.0147(3) Uani 1 1 d . . . . .
H22 H 0.3488 0.2255 0.1207 0.018 Uiso 1 1 calc R . . . .
C79 C 1.04425(19) 0.69250(17) 0.02736(10) 0.0228(4) Uani 1 1 d . . . . .
C57 C 0.20563(17) -0.14968(17) 0.57568(9) 0.0214(4) Uani 1 1 d . . . . .
H57 H 0.1559 -0.1839 0.6017 0.026 Uiso 1 1 calc R . . . .
C18 C 0.32176(15) 0.02907(14) 0.21728(8) 0.0123(3) Uani 1 1 d . . . . .
C38 C 0.62810(16) 0.55778(14) 0.15721(9) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.35550(15) -0.12209(14) 0.30703(8) 0.0128(3) Uani 1 1 d . . . . .
H16 H 0.2809 -0.1307 0.3033 0.015 Uiso 1 1 calc R . . . .
C49 C 0.39196(15) -0.26507(14) 0.39792(8) 0.0132(3) Uani 1 1 d . . . . .
C25 C 0.34738(16) 0.36029(16) 0.41724(9) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.3148 0.4114 0.4532 0.022 Uiso 1 1 calc R . . . .
C37 C 0.66121(16) -0.01694(14) 0.09097(9) 0.0156(3) Uani 1 1 d . . . . .
H37 H 0.6264 -0.0732 0.1039 0.019 Uiso 1 1 calc R . . . .
C15 C 0.42987(15) -0.18661(14) 0.35306(8) 0.0128(3) Uani 1 1 d . . . . .
C72 C 1.04090(16) 0.27358(15) 0.48178(9) 0.0180(4) Uani 1 1 d . . . . .
C70 C 1.15891(15) 0.37693(15) 0.25439(9) 0.0157(3) Uani 1 1 d . . . . .
H70 H 1.1898 0.3532 0.2098 0.019 Uiso 1 1 calc R . . . .
C13 C 0.57067(15) -0.09284(14) 0.31465(8) 0.0112(3) Uani 1 1 d . . . . .
C45 C 0.50047(17) 0.68995(15) 0.00583(9) 0.0178(4) Uani 1 1 d . . . . .
H45 H 0.5463 0.6428 -0.0296 0.021 Uiso 1 1 calc R . . . .
C31 C 0.64970(16) 0.36177(14) 0.12910(9) 0.0151(3) Uani 1 1 d . . . . .
H31 H 0.6975 0.3669 0.0891 0.018 Uiso 1 1 calc R . . . .
C21 C 0.20434(17) 0.17596(15) 0.12506(9) 0.0179(4) Uani 1 1 d . . . . .
H21 H 0.1648 0.2286 0.0934 0.021 Uiso 1 1 calc R . . . .
C71 C 1.06250(16) 0.25348(15) 0.41147(9) 0.0159(3) Uani 1 1 d . . . . .
C56 C 0.17460(16) -0.07713(16) 0.51986(9) 0.0195(4) Uani 1 1 d . . . . .
H56 H 0.1005 -0.0545 0.5021 0.023 Uiso 1 1 calc R . . . .
C24 C 0.34145(15) 0.25266(16) 0.42205(9) 0.0171(4) Uani 1 1 d . . . . .
H24 H 0.3055 0.2282 0.4615 0.021 Uiso 1 1 calc R . . . .
C43 C 0.42173(17) 0.83977(16) 0.07735(9) 0.0198(4) Uani 1 1 d . . . . .
H43 H 0.4058 0.9103 0.0980 0.024 Uiso 1 1 calc R . . . .
C23 C 0.38903(15) 0.18164(15) 0.36818(9) 0.0151(3) Uani 1 1 d . . . . .
H23 H 0.3835 0.1083 0.3713 0.018 Uiso 1 1 calc R . . . .
C36 C 0.74533(17) -0.03657(15) 0.03630(9) 0.0187(4) Uani 1 1 d . . . . .
H36 H 0.7676 -0.1050 0.0124 0.022 Uiso 1 1 calc R . . . .
C40 C 0.64257(19) 0.73333(16) 0.17042(10) 0.0234(4) Uani 1 1 d . . . . .
H40 H 0.6323 0.8051 0.1879 0.028 Uiso 1 1 calc R . . . .
C63 C 1.25004(17) 0.51195(17) 0.16492(9) 0.0202(4) Uani 1 1 d . . . . .
C51 C 0.38393(16) -0.38479(15) 0.48719(9) 0.0177(4) Uani 1 1 d . . . . .
H51 H 0.4052 -0.4343 0.5239 0.021 Uiso 1 1 calc R . . . .
C47 C 0.36817(17) 0.75724(18) 0.09771(10) 0.0243(4) Uani 1 1 d . . . . .
H47 H 0.3101 0.7628 0.1345 0.029 Uiso 1 1 calc R . . . .
C59 C 0.36610(17) -0.09651(16) 0.53604(10) 0.0212(4) Uani 1 1 d . . . . .
H59 H 0.4425 -0.0891 0.5311 0.025 Uiso 1 1 calc R . . . .
C58 C 0.32347(17) -0.16185(16) 0.58562(9) 0.0214(4) Uani 1 1 d . . . . .
H58 H 0.3668 -0.2059 0.6194 0.026 Uiso 1 1 calc R . . . .
C83 C 0.89163(15) 0.63711(15) 0.25812(9) 0.0149(3) Uani 1 1 d . . . . .
H83 H 0.8606 0.6675 0.3014 0.018 Uiso 1 1 calc R . . . .
C26 C 0.40156(16) 0.39222(15) 0.35911(9) 0.0163(3) Uani 1 1 d . . . . .
H26 H 0.4062 0.4658 0.3547 0.020 Uiso 1 1 calc R . . . .
C35 C 0.79643(17) 0.04494(15) 0.01697(9) 0.0180(4) Uani 1 1 d . . . . .
H35 H 0.8554 0.0329 -0.0198 0.022 Uiso 1 1 calc R . . . .
C55 C 0.27321(17) -0.04449(15) 0.49541(9) 0.0196(4) Uani 1 1 d . . . . .
H55 H 0.2769 0.0037 0.4583 0.024 Uiso 1 1 calc R . . . .
C39 C 0.58723(19) 0.65624(15) 0.19838(9) 0.0209(4) Uani 1 1 d . . . . .
H39 H 0.5328 0.6676 0.2374 0.025 Uiso 1 1 calc R . . . .
C89 C 0.79518(16) 0.50894(17) 0.35592(10) 0.0219(4) Uani 1 1 d . . . . .
C46 C 0.41655(17) 0.66508(17) 0.05354(10) 0.0221(4) Uani 1 1 d . . . . .
H46 H 0.3963 0.5982 0.0555 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.1609(14) . ?
Co1 N2 2.0440(14) . ?
Co1 N6 2.1541(14) . ?
Co1 N5 2.1954(15) . ?
Co1 N3 2.0532(14) . ?
Co1 N7 2.1525(15) . ?
Fe48 C42 2.0363(18) . ?
Fe48 C44 2.0410(17) . ?
Fe48 C41 2.0367(19) . ?
Fe48 C38 2.0601(17) . ?
Fe48 C45 2.0485(18) . ?
Fe48 C43 2.0479(18) . ?
Fe48 C40 2.050(2) . ?
Fe48 C47 2.054(2) . ?
Fe48 C39 2.0553(18) . ?
Fe48 C46 2.054(2) . ?
Fe54 C52 2.0492(19) . ?
Fe54 C53 2.0339(18) . ?
Fe54 C50 2.0380(17) . ?
Fe54 C57 2.0518(18) . ?
Fe54 C49 2.0256(16) . ?
Fe54 C56 2.0499(18) . ?
Fe54 C51 2.0542(18) . ?
Fe54 C59 2.046(2) . ?
Fe54 C58 2.0447(18) . ?
Fe54 C55 2.0451(19) . ?
N4 C33 1.355(2) . ?
N4 C37 1.338(2) . ?
N2 C28 1.347(2) . ?
N2 C32 1.347(2) . ?
N75 C74 1.155(3) . ?
N6 C8 1.338(2) . ?
N6 C12 1.358(2) . ?
N5 C27 1.355(2) . ?
N5 C23 1.341(2) . ?
N3 C17 1.343(2) . ?
N3 C13 1.348(2) . ?
N60 C61 1.154(3) . ?
N7 C22 1.343(2) . ?
N7 C18 1.355(2) . ?
N73 C72 1.153(2) . ?
C33 C32 1.479(2) . ?
C33 C34 1.393(2) . ?
N76 C77 1.150(3) . ?
C81 C78 1.420(2) . ?
C81 C82 1.425(2) . ?
C81 C86 1.422(3) . ?
N80 C79 1.155(3) . ?
C65 C66 1.422(2) . ?
C65 C62 1.415(2) . ?
C65 C70 1.420(3) . ?
C28 C29 1.380(2) . ?
C28 C27 1.492(2) . ?
C61 C62 1.415(3) . ?
C84 C85 1.432(2) . ?
C84 C87 1.416(2) . ?
C84 C83 1.417(3) . ?
N88 C89 1.156(3) . ?
C32 C31 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(2) . ?
C90 N91 1.144(3) . ?
C90 C87 1.421(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C18 1.391(2) . ?
C68 C67 1.425(3) . ?
C68 C69 1.423(2) . ?
C68 C71 1.420(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C10 C9 1.380(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.366(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(2) . ?
C67 H67 0.9500 . ?
C67 C66 1.371(2) . ?
C8 H8 0.9500 . ?
C78 C77 1.421(3) . ?
C78 C79 1.419(3) . ?
C66 H66 0.9500 . ?
C62 C63 1.423(3) . ?
N64 C63 1.151(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.417(3) . ?
C42 C38 1.436(3) . ?
C74 C71 1.419(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C30 C38 1.461(2) . ?
C30 C31 1.395(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.420(2) . ?
C52 C51 1.419(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.420(3) . ?
C44 C43 1.422(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.418(3) . ?
C87 C89 1.426(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.362(2) . ?
C53 H53 0.9500 . ?
C53 C49 1.443(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(2) . ?
C14 C13 1.390(2) . ?
C27 C26 1.386(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.439(2) . ?
C50 C51 1.423(2) . ?
C86 H86 0.9500 . ?
C12 C13 1.483(2) . ?
C17 C18 1.489(2) . ?
C17 C16 1.384(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.360(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.423(3) . ?
C57 C58 1.414(3) . ?
C38 C39 1.438(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.404(2) . ?
C49 C15 1.463(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(3) . ?
C25 C26 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(2) . ?
C72 C71 1.419(2) . ?
C70 H70 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.420(3) . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.415(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(2) . ?
C43 H43 0.9500 . ?
C43 C47 1.420(3) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.417(3) . ?
C51 H51 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.418(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.428(3) . ?
C59 C55 1.425(3) . ?
C58 H58 0.9500 . ?
C83 H83 0.9500 . ?
C26 H26 0.9500 . ?
C35 H35 0.9500 . ?
C55 H55 0.9500 . ?
C39 H39 0.9500 . ?
C46 H46 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
N4 Co1 N5 151.99(6) . . ?
N2 Co1 N4 76.14(5) . . ?
N2 Co1 N6 101.48(6) . . ?
N2 Co1 N5 76.01(6) . . ?
N2 Co1 N3 166.12(6) . . ?
N2 Co1 N7 109.66(6) . . ?
N6 Co1 N4 88.80(5) . . ?
N6 Co1 N5 99.59(5) . . ?
N3 Co1 N4 116.97(5) . . ?
N3 Co1 N6 75.46(6) . . ?
N3 Co1 N5 91.03(5) . . ?
N3 Co1 N7 75.72(6) . . ?
N7 Co1 N4 92.45(5) . . ?
N7 Co1 N6 148.20(6) . . ?
N7 Co1 N5 94.08(5) . . ?
C42 Fe48 C44 121.97(7) . . ?
C42 Fe48 C41 40.73(7) . . ?
C42 Fe48 C38 41.05(7) . . ?
C42 Fe48 C45 105.51(8) . . ?
C42 Fe48 C43 159.30(7) . . ?
C42 Fe48 C40 68.49(8) . . ?
C42 Fe48 C47 157.49(8) . . ?
C42 Fe48 C39 68.94(8) . . ?
C42 Fe48 C46 120.96(8) . . ?
C44 Fe48 C38 160.46(7) . . ?
C44 Fe48 C45 40.63(7) . . ?
C44 Fe48 C43 40.69(7) . . ?
C44 Fe48 C40 119.08(8) . . ?
C44 Fe48 C47 68.21(7) . . ?
C44 Fe48 C39 155.34(8) . . ?
C44 Fe48 C46 68.09(8) . . ?
C41 Fe48 C44 104.48(7) . . ?
C41 Fe48 C38 68.56(7) . . ?
C41 Fe48 C45 117.99(8) . . ?
C41 Fe48 C43 123.16(8) . . ?
C41 Fe48 C40 40.61(8) . . ?
C41 Fe48 C47 161.57(8) . . ?
C41 Fe48 C39 68.45(8) . . ?
C41 Fe48 C46 154.39(8) . . ?
C45 Fe48 C38 125.11(7) . . ?
C45 Fe48 C40 153.42(8) . . ?
C45 Fe48 C47 68.22(8) . . ?
C45 Fe48 C39 163.72(8) . . ?
C45 Fe48 C46 40.51(7) . . ?
C43 Fe48 C38 158.24(7) . . ?
C43 Fe48 C45 68.39(8) . . ?
C43 Fe48 C40 107.62(8) . . ?
C43 Fe48 C47 40.50(8) . . ?
C43 Fe48 C39 122.14(8) . . ?
C43 Fe48 C46 68.06(8) . . ?
C40 Fe48 C38 68.27(7) . . ?
C40 Fe48 C47 126.81(9) . . ?
C40 Fe48 C39 40.37(8) . . ?
C40 Fe48 C46 164.49(8) . . ?
C47 Fe48 C38 123.74(8) . . ?
C47 Fe48 C39 110.73(8) . . ?
C47 Fe48 C46 40.39(8) . . ?
C39 Fe48 C38 40.90(7) . . ?
C46 Fe48 C38 109.85(7) . . ?
C46 Fe48 C39 128.18(8) . . ?
C52 Fe54 C57 107.44(8) . . ?
C52 Fe54 C56 115.37(8) . . ?
C52 Fe54 C51 40.46(8) . . ?
C53 Fe54 C52 40.69(7) . . ?
C53 Fe54 C50 69.52(7) . . ?
C53 Fe54 C57 128.62(8) . . ?
C53 Fe54 C56 106.91(8) . . ?
C53 Fe54 C51 68.74(8) . . ?
C53 Fe54 C59 149.48(7) . . ?
C53 Fe54 C58 167.54(8) . . ?
C53 Fe54 C55 115.81(7) . . ?
C50 Fe54 C52 68.57(8) . . ?
C50 Fe54 C57 148.91(7) . . ?
C50 Fe54 C56 169.84(7) . . ?
C50 Fe54 C51 40.70(7) . . ?
C50 Fe54 C59 109.62(8) . . ?
C50 Fe54 C58 117.26(8) . . ?
C50 Fe54 C55 131.66(8) . . ?
C57 Fe54 C51 116.02(8) . . ?
C49 Fe54 C52 69.10(7) . . ?
C49 Fe54 C53 41.63(7) . . ?
C49 Fe54 C50 41.48(7) . . ?
C49 Fe54 C57 168.26(7) . . ?
C49 Fe54 C56 129.71(7) . . ?
C49 Fe54 C51 69.14(7) . . ?
C49 Fe54 C59 117.00(8) . . ?
C49 Fe54 C58 150.15(8) . . ?
C49 Fe54 C55 108.36(7) . . ?
C56 Fe54 C57 40.60(7) . . ?
C56 Fe54 C51 147.97(8) . . ?
C59 Fe54 C52 169.38(8) . . ?
C59 Fe54 C57 68.36(8) . . ?
C59 Fe54 C56 68.30(8) . . ?
C59 Fe54 C51 131.54(8) . . ?
C58 Fe54 C52 129.80(8) . . ?
C58 Fe54 C57 40.39(8) . . ?
C58 Fe54 C56 68.18(8) . . ?
C58 Fe54 C51 108.91(8) . . ?
C58 Fe54 C59 40.86(8) . . ?
C58 Fe54 C55 68.47(8) . . ?
C55 Fe54 C52 148.04(8) . . ?
C55 Fe54 C57 68.26(8) . . ?
C55 Fe54 C56 40.43(8) . . ?
C55 Fe54 C51 170.66(8) . . ?
C55 Fe54 C59 40.77(8) . . ?
C33 N4 Co1 114.05(11) . . ?
C37 N4 Co1 126.51(11) . . ?
C37 N4 C33 118.01(15) . . ?
C28 N2 Co1 120.39(11) . . ?
C28 N2 C32 119.96(15) . . ?
C32 N2 Co1 119.64(11) . . ?
C8 N6 Co1 125.89(11) . . ?
C8 N6 C12 118.50(15) . . ?
C12 N6 Co1 115.07(11) . . ?
C27 N5 Co1 114.53(11) . . ?
C23 N5 Co1 127.51(12) . . ?
C23 N5 C27 117.87(15) . . ?
C17 N3 Co1 119.69(11) . . ?
C17 N3 C13 120.10(14) . . ?
C13 N3 Co1 119.28(11) . . ?
C22 N7 Co1 125.93(12) . . ?
C22 N7 C18 118.23(15) . . ?
C18 N7 Co1 115.60(11) . . ?
N4 C33 C32 114.63(15) . . ?
N4 C33 C34 121.93(16) . . ?
C34 C33 C32 123.44(16) . . ?
C78 C81 C82 121.04(17) . . ?
C78 C81 C86 121.55(16) . . ?
C86 C81 C82 117.28(16) . . ?
C62 C65 C66 123.33(17) . . ?
C62 C65 C70 119.51(16) . . ?
C70 C65 C66 117.15(16) . . ?
N2 C28 C29 121.10(16) . . ?
N2 C28 C27 114.19(15) . . ?
C29 C28 C27 124.67(16) . . ?
N60 C61 C62 179.2(2) . . ?
C87 C84 C85 121.46(17) . . ?
C87 C84 C83 121.17(16) . . ?
C83 C84 C85 117.37(15) . . ?
N2 C32 C33 113.68(14) . . ?
N2 C32 C31 121.54(16) . . ?
C31 C32 C33 124.78(15) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.00(16) . . ?
C30 C29 H29 120.0 . . ?
N91 C90 C87 178.7(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.74(16) . . ?
C69 C68 C67 116.98(16) . . ?
C71 C68 C67 123.13(16) . . ?
C71 C68 C69 119.72(17) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.27(16) . . ?
C84 C85 H85 119.5 . . ?
C86 C85 C84 121.00(17) . . ?
C86 C85 H85 119.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.00(16) . . ?
C12 C11 H11 120.5 . . ?
C10 C9 H9 120.7 . . ?
C10 C9 C8 118.66(17) . . ?
C8 C9 H9 120.7 . . ?
C68 C67 H67 119.2 . . ?
C66 C67 C68 121.54(16) . . ?
C66 C67 H67 119.2 . . ?
N6 C8 C9 122.84(16) . . ?
N6 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C81 C78 C77 121.76(16) . . ?
C79 C78 C81 121.71(17) . . ?
C79 C78 C77 116.47(16) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 120.96(17) . . ?
C67 C66 H66 119.5 . . ?
C65 C62 C61 122.95(16) . . ?
C65 C62 C63 119.21(17) . . ?
C61 C62 C63 117.79(16) . . ?
Fe48 C42 H42 125.5 . . ?
C41 C42 Fe48 69.65(11) . . ?
C41 C42 H42 126.0 . . ?
C41 C42 C38 107.92(17) . . ?
C38 C42 Fe48 70.36(10) . . ?
C38 C42 H42 126.0 . . ?
N75 C74 C71 177.9(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.06(17) . . ?
C21 C20 H20 120.5 . . ?
C29 C30 C38 120.85(16) . . ?
C31 C30 C29 118.00(16) . . ?
C31 C30 C38 120.98(16) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.29(17) . . ?
C35 C34 H34 120.4 . . ?
Fe54 C52 H52 126.9 . . ?
C53 C52 Fe54 69.08(11) . . ?
C53 C52 H52 125.6 . . ?
C51 C52 Fe54 69.96(11) . . ?
C51 C52 H52 125.6 . . ?
C51 C52 C53 108.80(16) . . ?
Fe48 C44 H44 125.8 . . ?
C45 C44 Fe48 69.97(10) . . ?
C45 C44 H44 125.9 . . ?
C45 C44 C43 108.24(16) . . ?
C43 C44 Fe48 69.91(10) . . ?
C43 C44 H44 125.9 . . ?
Fe48 C41 H41 126.0 . . ?
C42 C41 Fe48 69.62(11) . . ?
C42 C41 H41 125.8 . . ?
C42 C41 C40 108.36(17) . . ?
C40 C41 Fe48 70.18(12) . . ?
C40 C41 H41 125.8 . . ?
C84 C87 C90 121.38(17) . . ?
C84 C87 C89 121.01(17) . . ?
C90 C87 C89 117.40(17) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 C81 121.39(17) . . ?
C83 C82 H82 119.3 . . ?
Fe54 C53 H53 126.3 . . ?
C52 C53 Fe54 70.23(11) . . ?
C52 C53 H53 126.2 . . ?
C52 C53 C49 107.68(16) . . ?
C49 C53 Fe54 68.88(10) . . ?
C49 C53 H53 126.2 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.66(16) . . ?
N76 C77 C78 179.8(2) . . ?
N5 C27 C28 114.83(15) . . ?
N5 C27 C26 121.84(16) . . ?
C26 C27 C28 123.28(16) . . ?
Fe54 C50 H50 126.5 . . ?
C49 C50 Fe54 68.80(9) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 Fe54 70.27(10) . . ?
C51 C50 H50 126.0 . . ?
C51 C50 C49 107.97(16) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 C81 121.41(16) . . ?
C85 C86 H86 119.3 . . ?
N6 C12 C11 121.68(16) . . ?
N6 C12 C13 114.16(14) . . ?
C11 C12 C13 124.16(15) . . ?
N3 C17 C18 113.50(14) . . ?
N3 C17 C16 122.06(15) . . ?
C16 C17 C18 124.43(15) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.22(17) . . ?
C70 C69 H69 119.4 . . ?
N7 C22 H22 118.6 . . ?
N7 C22 C21 122.85(16) . . ?
C21 C22 H22 118.6 . . ?
N80 C79 C78 177.9(2) . . ?
Fe54 C57 H57 126.4 . . ?
C56 C57 Fe54 69.63(10) . . ?
C56 C57 H57 126.0 . . ?
C58 C57 Fe54 69.54(10) . . ?
C58 C57 H57 126.0 . . ?
C58 C57 C56 107.98(17) . . ?
N7 C18 C19 122.30(15) . . ?
N7 C18 C17 114.25(15) . . ?
C19 C18 C17 123.45(15) . . ?
C42 C38 Fe48 68.58(10) . . ?
C42 C38 C30 126.61(17) . . ?
C42 C38 C39 107.35(16) . . ?
C30 C38 Fe48 130.75(13) . . ?
C39 C38 Fe48 69.37(10) . . ?
C39 C38 C30 125.88(17) . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 118.95(16) . . ?
C15 C16 H16 120.5 . . ?
C53 C49 Fe54 69.49(9) . . ?
C53 C49 C15 126.16(15) . . ?
C50 C49 Fe54 69.72(9) . . ?
C50 C49 C53 107.33(15) . . ?
C50 C49 C15 125.90(16) . . ?
C15 C49 Fe54 119.14(12) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.96(17) . . ?
C26 C25 H25 120.5 . . ?
N4 C37 H37 118.6 . . ?
N4 C37 C36 122.89(16) . . ?
C36 C37 H37 118.6 . . ?
C14 C15 C16 118.21(15) . . ?
C14 C15 C49 121.21(15) . . ?
C16 C15 C49 120.57(16) . . ?
N73 C72 C71 178.0(2) . . ?
C65 C70 H70 119.0 . . ?
C69 C70 C65 121.92(16) . . ?
C69 C70 H70 119.0 . . ?
N3 C13 C14 120.98(15) . . ?
N3 C13 C12 113.49(14) . . ?
C14 C13 C12 125.52(15) . . ?
Fe48 C45 H45 126.0 . . ?
C44 C45 Fe48 69.40(10) . . ?
C44 C45 H45 126.2 . . ?
C44 C45 C46 107.66(16) . . ?
C46 C45 Fe48 69.97(11) . . ?
C46 C45 H45 126.2 . . ?
C32 C31 C30 119.38(16) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.78(16) . . ?
C22 C21 H21 120.6 . . ?
C74 C71 C68 120.21(16) . . ?
C74 C71 C72 117.30(16) . . ?
C72 C71 C68 121.85(17) . . ?
Fe54 C56 H56 126.3 . . ?
C57 C56 Fe54 69.77(10) . . ?
C57 C56 H56 125.9 . . ?
C55 C56 Fe54 69.61(10) . . ?
C55 C56 C57 108.17(17) . . ?
C55 C56 H56 125.9 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.41(16) . . ?
C23 C24 H24 120.8 . . ?
Fe48 C43 H43 126.1 . . ?
C44 C43 Fe48 69.39(10) . . ?
C44 C43 H43 126.1 . . ?
C47 C43 Fe48 69.98(11) . . ?
C47 C43 C44 107.82(17) . . ?
C47 C43 H43 126.1 . . ?
N5 C23 C24 123.49(17) . . ?
N5 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C37 C36 H36 120.5 . . ?
C35 C36 C37 119.05(17) . . ?
C35 C36 H36 120.5 . . ?
Fe48 C40 H40 126.6 . . ?
C41 C40 Fe48 69.20(11) . . ?
C41 C40 H40 125.7 . . ?
C39 C40 Fe48 70.03(11) . . ?
C39 C40 C41 108.57(17) . . ?
C39 C40 H40 125.7 . . ?
N64 C63 C62 176.9(2) . . ?
Fe54 C51 H51 127.1 . . ?
C52 C51 Fe54 69.58(10) . . ?
C52 C51 C50 108.22(15) . . ?
C52 C51 H51 125.9 . . ?
C50 C51 Fe54 69.04(10) . . ?
C50 C51 H51 125.9 . . ?
Fe48 C47 H47 126.2 . . ?
C43 C47 Fe48 69.52(11) . . ?
C43 C47 H47 126.0 . . ?
C46 C47 Fe48 69.82(11) . . ?
C46 C47 C43 107.99(17) . . ?
C46 C47 H47 126.0 . . ?
Fe54 C59 H59 126.2 . . ?
C58 C59 Fe54 69.52(11) . . ?
C58 C59 H59 126.2 . . ?
C55 C59 Fe54 69.59(11) . . ?
C55 C59 H59 126.2 . . ?
C55 C59 C58 107.52(17) . . ?
Fe54 C58 H58 126.0 . . ?
C57 C58 Fe54 70.08(11) . . ?
C57 C58 C59 108.20(16) . . ?
C57 C58 H58 125.9 . . ?
C59 C58 Fe54 69.62(11) . . ?
C59 C58 H58 125.9 . . ?
C84 C83 H83 119.2 . . ?
C82 C83 C84 121.51(16) . . ?
C82 C83 H83 119.2 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.41(17) . . ?
C25 C26 H26 120.3 . . ?
C34 C35 C36 118.77(17) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
Fe54 C55 H55 126.0 . . ?
C56 C55 Fe54 69.97(11) . . ?
C56 C55 C59 108.13(17) . . ?
C56 C55 H55 125.9 . . ?
C59 C55 Fe54 69.65(11) . . ?
C59 C55 H55 125.9 . . ?
Fe48 C39 H39 126.1 . . ?
C38 C39 Fe48 69.73(10) . . ?
C38 C39 H39 126.1 . . ?
C40 C39 Fe48 69.60(11) . . ?
C40 C39 C38 107.79(17) . . ?
C40 C39 H39 126.1 . . ?
N88 C89 C87 178.1(2) . . ?
Fe48 C46 H46 126.4 . . ?
C45 C46 Fe48 69.52(11) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 Fe48 69.79(11) . . ?
C47 C46 C45 108.28(17) . . ?
C47 C46 H46 125.9 . . ?

_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_p-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1911577'
loop_
_audit_author_name
_audit_author_address
'Haomiao Xie'
;Texas A M University
United States of America
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Co Fe2 N6, 2(C12 H3 F N4), C2 H3 N'
_chemical_formula_sum            'C76 H47 Co F2 Fe2 N15'
_chemical_formula_weight         1378.91
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2558(5)
_cell_length_b                   15.3186(6)
_cell_length_c                   18.3379(7)
_cell_angle_alpha                96.059(2)
_cell_angle_beta                 99.428(2)
_cell_angle_gamma                113.636(2)
_cell_volume                     3055.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.460
_cell_measurement_theta_min      2.482
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1517 before and 0.1079 after correction. The Ratio of minimum to maximum transmission is 0.7205. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1410
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            121984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11522
_reflns_number_total             14000
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.675
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.044
_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)+(0.0410P)²+3.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H017(0.901) H01A(0.434) H01L(0.665) H01T(0.78) H01U(0.77)
 H01W(0.73) H021(0.72) F1c(0.335) F1a(0.566) F2d(0.22) F2b(0.23) F2a(0.28)
 F2c(0.27) F1b(0.099)
 Fixed Uiso: H00J(0.022) H00L(0.021) H00Q(0.023) H00S(0.023) H00T(0.024)
 H00W(0.028) H00Y(0.026) H011(0.028) H015(0.027) H016(0.023) H017(0.025)
 H018(0.028) H019(0.026) H01A(0.024) H01C(0.025) H01E(0.032) H01G(0.029)
 H01I(0.025) H01K(0.032) H01L(0.025) H01N(0.03) H01O(0.029) H01Q(0.028)
 H01R(0.027) H01T(0.031) H01U(0.03) H01V(0.033) H01W(0.036) H01X(0.032)
 H01Z(0.031) H020(0.033) H021(0.035) H022(0.037) H023(0.034) H025(0.036)
 H027(0.033) H028(0.042) H029(0.039) H02A(0.046) H02B(0.045) H02C(0.041)
 H02D(0.04) H02E(0.037) H02G(0.04) H02H(0.039) H02I(0.046) H3A(0.284)
 H3B(0.284) H3C(0.284)
 Fixed X: H00J(0.0893) H00L(-0.1431) H00Q(0.1839) H00S(0.1219) H00T(0.6151)
 H00W(-0.3061) H00Y(0.1606) H011(0.2803) H015(-0.4562) H016(-0.3706)
 H017(0.7485) H018(-0.4503) H019(-0.1046) H01A(0.5559) H01C(-0.2973)
 H01E(0.1482) H01G(0.1232) H01I(-0.0654) H01K(0.229) H01L(0.6839) H01N(0.0234)
 H01O(-0.4369) H01Q(0.2007) H01R(0.0088) H01T(0.6193) H01U(0.5595) H01V(-
 0.4443) H01W(0.3931) H01X(0.2832) H01Z(-0.2645) H020(-0.4686) H021(0.343)
 H022(-0.5275) H023(-0.1622) H025(-0.202) H027(-0.3635) H028(-0.2631) H029(-
 0.0066) H02A(-0.1374) H02B(0.0523) H02C(-0.0234) H02D(-0.4327) H02E(-0.1269)
 H02G(-0.2669) H02H(-0.3485) H02I(-0.1064) H3A(1.1759) H3B(1.1675) H3C(1.2137)
 Fixed Y: H00J(0.2691) H00L(0.3851) H00Q(0.3978) H00S(0.3455) H00T(0.5491)
 H00W(0.3559) H00Y(0.1596) H011(0.458) H015(-0.0584) H016(-0.0436) H017(0.716)
 H018(-0.1394) H019(0.4703) H01A(0.414) H01C(0.1944) H01E(-0.0359) H01G(0.3045)
 H01I(0.1872) H01K(0.047) H01L(0.5792) H01N(0.5703) H01O(0.2607) H01Q(0.5264)
 H01R(0.0015) H01T(0.2581) H01U(0.3701) H01V(0.3413) H01W(0.2155) H01X(0.4382)
 H01Z(0.0299) H020(-0.0435) H021(0.3343) H022(-0.2056) H023(-0.1171)
 H025(0.1997) H027(-0.2309) H028(0.3206) H029(0.2115) H02A(-0.0673)
 H02B(0.3395) H02C(-0.0155) H02D(-0.1177) H02E(0.1524) H02G(0.0847) H02H(-
 0.1993) H02I(0.4078) H3A(0.6573) H3B(0.5713) H3C(0.6795)
 Fixed Z: H00J(0.5763) H00L(0.5005) H00Q(0.6791) H00S(0.3826) H00T(1.1876)
 H00W(0.4073) H00Y(0.5445) H011(0.3413) H015(-0.0531) H016(0.073) H017(1.0346)
 H018(0.1622) H019(0.6223) H01A(1.0988) H01C(0.1824) H01E(0.3725) H01G(0.129)
 H01I(0.0562) H01K(0.498) H01L(0.9461) H01N(0.7505) H01O(0.1822) H01Q(0.7848)
 H01R(0.2959) H01T(0.5893) H01U(0.6383) H01V(0.2961) H01W(0.3873) H01X(0.213)
 H01Z(0.4065) H020(-0.1901) H021(0.434) H022(0.2632) H023(-0.0017) H025(0.6606)
 H027(-0.091) H028(0.7263) H029(0.7423) H02A(-0.2149) H02B(0.8584) H02C(-
 0.0783) H02D(0.3861) H02E(-0.0715) H02G(-0.2017) H02H(-0.2229) H02I(0.8485)
 H3A(0.9245) H3B(0.9691) H3C(1.0146)
;
_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 -0.11091(3) 0.15610(2) 0.30828(2) 0.01432(8) Uani 1 1 d . . . . .
Fe2 Fe -0.02337(3) 0.37952(2) 0.72341(2) 0.01887(8) Uani 1 1 d . . . . .
Fe1 Fe -0.25972(3) -0.04300(3) -0.10953(2) 0.02174(9) Uani 1 1 d . . . . .
N3 N 0.03094(17) 0.26014(13) 0.28344(10) 0.0162(4) Uani 1 1 d . . . . .
N2 N -0.08547(16) 0.22058(13) 0.41084(10) 0.0151(4) Uani 1 1 d . . . . .
N1 N -0.14343(17) 0.10865(13) 0.20479(10) 0.0154(4) Uani 1 1 d . . . . .
N5 N 0.00361(18) 0.10059(14) 0.37169(10) 0.0183(4) Uani 1 1 d . . . . .
N4 N -0.25665(18) 0.03306(14) 0.29962(10) 0.0178(4) Uani 1 1 d . . . . .
N6 N -0.22335(17) 0.23210(13) 0.29184(10) 0.0175(4) Uani 1 1 d . . . . .
N9 N 0.2576(2) 0.48925(16) 0.49435(12) 0.0290(5) Uani 1 1 d . . . . .
N13 N 0.7300(2) 0.73491(17) 1.31798(12) 0.0306(5) Uani 1 1 d . . . . .
N14 N 0.8801(2) 0.90116(16) 1.15528(13) 0.0309(5) Uani 1 1 d . . . . .
N10 N 0.4851(2) 0.51895(17) 0.71194(12) 0.0294(5) Uani 1 1 d . . . . .
C25 C -0.0032(2) 0.21564(16) 0.46699(12) 0.0161(4) Uani 1 1 d . . . . .
C21 C -0.13734(19) 0.28171(15) 0.42354(12) 0.0150(4) Uani 1 1 d . . . . .
C26 C 0.0469(2) 0.14570(16) 0.44487(12) 0.0166(4) Uani 1 1 d . . . . .
C1 C -0.0759(2) 0.16522(16) 0.16279(12) 0.0176(4) Uani 1 1 d . . . . .
C5 C -0.2503(2) 0.03207(15) 0.17214(12) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.0315(2) 0.27390(16) 0.53747(12) 0.0180(4) Uani 1 1 d . . . . .
H00J H 0.0893 0.2691 0.5763 0.022 Uiso 1 1 calc R . . . .
C20 C -0.22540(19) 0.28052(15) 0.35722(12) 0.0160(4) Uani 1 1 d . . . . .
C22 C -0.1058(2) 0.34226(16) 0.49282(12) 0.0174(4) Uani 1 1 d . . . . .
H00L H -0.1431 0.3851 0.5005 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0314(2) 0.24969(16) 0.20910(12) 0.0174(4) Uani 1 1 d . . . . .
N11 N 0.6170(2) 0.39214(18) 0.82297(14) 0.0369(6) Uani 1 1 d . . . . .
C23 C -0.0187(2) 0.33979(16) 0.55139(12) 0.0175(4) Uani 1 1 d . . . . .
C6 C -0.3118(2) -0.01732(16) 0.22848(12) 0.0176(4) Uani 1 1 d . . . . .
C35 C 0.1294(2) 0.42759(16) 0.68051(13) 0.0195(5) Uani 1 1 d . . . . .
H00Q H 0.1839 0.3978 0.6791 0.023 Uiso 1 1 calc R . . . .
C31 C 0.0234(2) 0.40798(16) 0.62317(12) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.1222(2) 0.33698(16) 0.33053(13) 0.0194(5) Uani 1 1 d . . . . .
H00S H 0.1219 0.3455 0.3826 0.023 Uiso 1 1 calc R . . . .
C68 C 0.6312(2) 0.55569(17) 1.13904(13) 0.0201(5) Uani 1 1 d . . . . .
H00T H 0.6151 0.5491 1.1876 0.024 Uiso 1 1 calc R . . . .
C66 C 0.6141(2) 0.47763(17) 1.01079(13) 0.0195(5) Uani 1 1 d . . . . .
N12 N 0.5055(2) 0.22062(17) 0.98623(15) 0.0399(6) Uani 1 1 d . . . . .
C19 C -0.3060(2) 0.32225(17) 0.36070(14) 0.0230(5) Uani 1 1 d . . . . .
H00W H -0.3061 0.3559 0.4073 0.028 Uiso 1 1 calc R . . . .
N7 N 0.6913(3) 0.09311(19) 0.52966(14) 0.0424(6) Uani 1 1 d . . . . .
C27 C 0.1308(2) 0.12694(17) 0.49340(13) 0.0213(5) Uani 1 1 d . . . . .
H00Y H 0.1606 0.1596 0.5445 0.026 Uiso 1 1 calc R . . . .
C73 C 0.8165(2) 0.82642(18) 1.16499(13) 0.0226(5) Uani 1 1 d . . . . .
C60 C 0.4063(2) 0.43614(18) 0.57243(14) 0.0242(5) Uani 1 1 d . . . . .
C14 C 0.2169(2) 0.40437(17) 0.30628(14) 0.0235(5) Uani 1 1 d . . . . .
H011 H 0.2803 0.4580 0.3413 0.028 Uiso 1 1 calc R . . . .
C57 C 0.4421(2) 0.36594(17) 0.54270(13) 0.0224(5) Uani 1 1 d . . . . .
C3 C -0.2268(2) 0.06925(17) 0.04988(12) 0.0195(5) Uani 1 1 d . . . . .
C61 C 0.3245(2) 0.46496(18) 0.52882(13) 0.0236(5) Uani 1 1 d . . . . .
C45 C -0.3932(2) -0.01519(18) -0.07311(13) 0.0227(5) Uani 1 1 d . . . . .
H015 H -0.4562 -0.0584 -0.0531 0.027 Uiso 1 1 calc R . . . .
C4 C -0.2948(2) 0.01049(16) 0.09521(13) 0.0193(5) Uani 1 1 d . . . . .
H016 H -0.3706 -0.0436 0.0730 0.023 Uiso 1 1 calc R . . . .
C70 C 0.7097(2) 0.65447(17) 1.04800(13) 0.0208(5) Uani 1 1 d . . . . .
H017 H 0.7485 0.7160 1.0346 0.025 Uiso 0.901 1 calc R . P A 4
C7 C -0.4129(2) -0.10583(17) 0.21266(14) 0.0237(5) Uani 1 1 d . . . . .
H018 H -0.4503 -0.1394 0.1622 0.028 Uiso 1 1 calc R . . . .
C32 C -0.0325(2) 0.46821(17) 0.64867(13) 0.0219(5) Uani 1 1 d . . . . .
H019 H -0.1046 0.4703 0.6223 0.026 Uiso 1 1 calc R . . . .
C67 C 0.5956(2) 0.47559(17) 1.08568(13) 0.0199(5) Uani 1 1 d . . . . .
H01A H 0.5559 0.4140 1.0988 0.024 Uiso 0.434 1 calc R . P B 1
C69 C 0.6928(2) 0.64986(16) 1.12275(13) 0.0192(4) Uani 1 1 d . . . . .
C16 C -0.3003(2) 0.22683(17) 0.22867(13) 0.0206(5) Uani 1 1 d . . . . .
H01C H -0.2973 0.1944 0.1824 0.025 Uiso 1 1 calc R . . . .
C74 C 0.7326(2) 0.73299(17) 1.25539(14) 0.0224(5) Uani 1 1 d . . . . .
C29 C 0.1237(2) 0.01166(18) 0.39187(15) 0.0269(5) Uani 1 1 d . . . . .
H01E H 0.1482 -0.0359 0.3725 0.032 Uiso 1 1 calc R . . . .
C72 C 0.7417(2) 0.73425(17) 1.17911(13) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.1243(2) 0.31424(18) 0.18122(13) 0.0245(5) Uani 1 1 d . . . . .
H01G H 0.1232 0.3045 0.1290 0.029 Uiso 1 1 calc R . . . .
C62 C 0.4496(2) 0.48177(18) 0.64970(14) 0.0245(5) Uani 1 1 d . . . . .
C2 C -0.1146(2) 0.14711(17) 0.08526(13) 0.0212(5) Uani 1 1 d . . . . .
H01I H -0.0654 0.1872 0.0562 0.025 Uiso 1 1 calc R . . . .
C28 C 0.1702(2) 0.05994(19) 0.46608(14) 0.0269(5) Uani 1 1 d . . . . .
H01K H 0.2290 0.0470 0.4980 0.032 Uiso 1 1 calc R . . . .
C71 C 0.6716(2) 0.57266(17) 0.99547(13) 0.0211(5) Uani 1 1 d . . . . .
H01L H 0.6839 0.5792 0.9461 0.025 Uiso 0.665 1 calc R . P C 2
C64 C 0.5801(2) 0.39282(17) 0.95731(13) 0.0223(5) Uani 1 1 d . . . . .
C33 C 0.0393(2) 0.52423(17) 0.72057(13) 0.0246(5) Uani 1 1 d . . . . .
H01N H 0.0234 0.5703 0.7505 0.030 Uiso 1 1 calc R . . . .
C17 C -0.3832(2) 0.26628(17) 0.22796(14) 0.0243(5) Uani 1 1 d . . . . .
H01O H -0.4369 0.2607 0.1822 0.029 Uiso 1 1 calc R . . . .
C65 C 0.6015(2) 0.39495(17) 0.88308(15) 0.0251(5) Uani 1 1 d . . . . .
C34 C 0.1384(2) 0.49946(17) 0.73975(13) 0.0233(5) Uani 1 1 d . . . . .
H01Q H 0.2007 0.5264 0.7848 0.028 Uiso 1 1 calc R . . . .
C30 C 0.0408(2) 0.03436(17) 0.34686(13) 0.0226(5) Uani 1 1 d . . . . .
H01R H 0.0088 0.0015 0.2959 0.027 Uiso 1 1 calc R . . . .
C54 C 0.5092(2) 0.21884(18) 0.48299(14) 0.0260(5) Uani 1 1 d . . . . .
C59 C 0.5598(2) 0.27118(18) 0.55813(14) 0.0260(5) Uani 1 1 d . . . . .
H01T H 0.6193 0.2581 0.5893 0.031 Uiso 0.78 1 calc R . P D 8
C58 C 0.5260(2) 0.33926(17) 0.58690(14) 0.0248(5) Uani 1 1 d . . . . .
H01U H 0.5595 0.3701 0.6383 0.030 Uiso 0.77 1 calc R . P E 9
C18 C -0.3870(2) 0.31417(18) 0.29498(15) 0.0272(5) Uani 1 1 d . . . . .
H01V H -0.4443 0.3413 0.2961 0.033 Uiso 1 1 calc R . . . .
C55 C 0.4275(2) 0.2470(2) 0.43849(14) 0.0303(6) Uani 1 1 d . . . . .
H01W H 0.3931 0.2155 0.3873 0.036 Uiso 0.73 1 calc R . P F 9
C13 C 0.2186(2) 0.39299(18) 0.23066(14) 0.0270(5) Uani 1 1 d . . . . .
H01X H 0.2832 0.4382 0.2130 0.032 Uiso 1 1 calc R . . . .
C41 C -0.2736(2) 0.05377(17) -0.03095(13) 0.0227(5) Uani 1 1 d . . . . .
C10 C -0.3025(2) -0.00502(18) 0.35638(14) 0.0257(5) Uani 1 1 d . . . . .
H01Z H -0.2645 0.0299 0.4065 0.031 Uiso 1 1 calc R . . . .
C44 C -0.3998(2) -0.00685(19) -0.14976(14) 0.0276(5) Uani 1 1 d . . . . .
H020 H -0.4686 -0.0435 -0.1901 0.033 Uiso 1 1 calc R . . . .
C56 C 0.3968(2) 0.3171(2) 0.46653(14) 0.0289(6) Uani 1 1 d . . . . .
H021 H 0.3430 0.3343 0.4340 0.035 Uiso 0.72 1 calc R . P G 10
C8 C -0.4587(2) -0.14457(19) 0.27214(15) 0.0306(6) Uani 1 1 d . . . . .
H022 H -0.5275 -0.2056 0.2632 0.037 Uiso 1 1 calc R . . . .
C46 C -0.1820(2) -0.12101(19) -0.05465(15) 0.0285(5) Uani 1 1 d . . . . .
H023 H -0.1622 -0.1171 -0.0017 0.034 Uiso 1 1 calc R . . . .
C63 C 0.5367(2) 0.29833(18) 0.97490(14) 0.0260(5) Uani 1 1 d . . . . .
C36 C -0.1593(2) 0.2421(2) 0.70764(16) 0.0302(6) Uani 1 1 d . . . . .
H025 H -0.2020 0.1997 0.6606 0.036 Uiso 1 1 calc R . . . .
C53 C 0.6216(3) 0.1161(2) 0.49765(15) 0.0332(6) Uani 1 1 d . . . . .
C50 C -0.2946(2) -0.18465(19) -0.10460(15) 0.0274(5) Uani 1 1 d . . . . .
H027 H -0.3635 -0.2309 -0.0910 0.033 Uiso 1 1 calc R . . . .
C37 C -0.1933(2) 0.3097(2) 0.74437(16) 0.0347(6) Uani 1 1 d . . . . .
H028 H -0.2631 0.3206 0.7263 0.042 Uiso 1 1 calc R . . . .
C40 C -0.0499(2) 0.2487(2) 0.75339(16) 0.0324(6) Uani 1 1 d . . . . .
H029 H -0.0066 0.2115 0.7423 0.039 Uiso 1 1 calc R . . . .
C48 C -0.1682(3) -0.0931(2) -0.17385(16) 0.0381(7) Uani 1 1 d . . . . .
H02A H -0.1374 -0.0673 -0.2149 0.046 Uiso 1 1 calc R . . . .
C39 C -0.0170(3) 0.3202(2) 0.81816(15) 0.0371(7) Uani 1 1 d . . . . .
H02B H 0.0523 0.3395 0.8584 0.045 Uiso 1 1 calc R . . . .
C47 C -0.1043(2) -0.0644(2) -0.09751(16) 0.0339(6) Uani 1 1 d . . . . .
H02C H -0.0234 -0.0155 -0.0783 0.041 Uiso 1 1 calc R . . . .
C9 C -0.4024(3) -0.0927(2) 0.34467(15) 0.0330(6) Uani 1 1 d . . . . .
H02D H -0.4327 -0.1177 0.3861 0.040 Uiso 1 1 calc R . . . .
C42 C -0.2082(3) 0.10310(19) -0.08341(14) 0.0311(6) Uani 1 1 d . . . . .
H02E H -0.1269 0.1524 -0.0715 0.037 Uiso 1 1 calc R . . . .
C52 C 0.5361(3) 0.1423(2) 0.45522(15) 0.0315(6) Uani 1 1 d . . . . .
C43 C -0.2867(3) 0.06518(19) -0.15634(14) 0.0335(6) Uani 1 1 d . . . . .
H02G H -0.2669 0.0847 -0.2017 0.040 Uiso 1 1 calc R . . . .
C49 C -0.2861(3) -0.1671(2) -0.17837(15) 0.0325(6) Uani 1 1 d . . . . .
H02H H -0.3485 -0.1993 -0.2229 0.039 Uiso 1 1 calc R . . . .
C38 C -0.1059(3) 0.3584(2) 0.81266(16) 0.0387(7) Uani 1 1 d . . . . .
H02I H -0.1064 0.4078 0.8485 0.046 Uiso 1 1 calc R . . . .
N8 N 0.4269(4) 0.0366(3) 0.32449(17) 0.0790(12) Uani 1 1 d . . . . .
C51 C 0.4758(4) 0.0842(3) 0.38246(17) 0.0464(8) Uani 1 1 d . . . . .
C75 C 1.0389(4) 0.6139(4) 0.9728(3) 0.0731(13) Uani 1 1 d . . . . .
N15 N 0.9447(5) 0.5975(4) 0.9742(3) 0.1059(17) Uani 1 1 d . . . . .
C76 C 1.1576(6) 0.6318(7) 0.9701(6) 0.189(5) Uani 1 1 d . . . . .
H3A H 1.1759 0.6573 0.9245 0.284 Uiso 1 1 calc GR . . . .
H3B H 1.1675 0.5713 0.9691 0.284 Uiso 1 1 calc GR . . . .
H3C H 1.2137 0.6795 1.0146 0.284 Uiso 1 1 calc GR . . . .
F1c F 0.6920(5) 0.5851(3) 0.9252(2) 0.0339(11) Uani 0.335 1 d . . P H 1
F1a F 0.5417(2) 0.38882(16) 1.10619(13) 0.0230(5) Uani 0.566 1 d . . P I 2
F2d F 0.6274(6) 0.2536(5) 0.6055(3) 0.0231(13) Uani 0.22 1 d . . P J 7
F2b F 0.5814(6) 0.3794(4) 0.6538(3) 0.0276(14) Uani 0.23 1 d . . P K 8
F2a F 0.3203(5) 0.3268(5) 0.4211(3) 0.0366(14) Uani 0.28 1 d . . P L 9
F2c F 0.3754(6) 0.2067(5) 0.3667(3) 0.0356(14) Uani 0.27 1 d . . P M 8
F1b F 0.7748(18) 0.7316(12) 1.0288(10) 0.046(5) Uani 0.099 1 d . . P N 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.9902(18) . ?
Co1 N2 1.9439(18) . ?
Co1 N1 1.8756(18) . ?
Co1 N5 2.162(2) . ?
Co1 N4 1.9780(19) . ?
Co1 N6 2.1376(19) . ?
Fe2 C35 2.041(2) . ?
Fe2 C31 2.052(2) . ?
Fe2 C32 2.050(2) . ?
Fe2 C33 2.044(2) . ?
Fe2 C34 2.041(2) . ?
Fe2 C36 2.047(3) . ?
Fe2 C37 2.048(3) . ?
Fe2 C40 2.048(3) . ?
Fe2 C39 2.048(3) . ?
Fe2 C38 2.049(3) . ?
Fe1 C45 2.040(3) . ?
Fe1 C41 2.033(2) . ?
Fe1 C44 2.057(3) . ?
Fe1 C46 2.050(3) . ?
Fe1 C50 2.052(3) . ?
Fe1 C48 2.042(3) . ?
Fe1 C47 2.040(3) . ?
Fe1 C42 2.044(3) . ?
Fe1 C43 2.059(3) . ?
Fe1 C49 2.044(3) . ?
N3 C11 1.357(3) . ?
N3 C15 1.340(3) . ?
N2 C25 1.349(3) . ?
N2 C21 1.347(3) . ?
N1 C1 1.343(3) . ?
N1 C5 1.347(3) . ?
N5 C26 1.355(3) . ?
N5 C30 1.337(3) . ?
N4 C6 1.354(3) . ?
N4 C10 1.340(3) . ?
N6 C20 1.351(3) . ?
N6 C16 1.341(3) . ?
N9 C61 1.155(3) . ?
N13 C74 1.151(3) . ?
N14 C73 1.150(3) . ?
N10 C62 1.148(3) . ?
C25 C26 1.485(3) . ?
C25 C24 1.386(3) . ?
C21 C20 1.481(3) . ?
C21 C22 1.388(3) . ?
C26 C27 1.387(3) . ?
C1 C11 1.471(3) . ?
C1 C2 1.383(3) . ?
C5 C6 1.473(3) . ?
C5 C4 1.379(3) . ?
C24 H00J 0.9500 . ?
C24 C23 1.399(3) . ?
C20 C19 1.381(3) . ?
C22 H00L 0.9500 . ?
C22 C23 1.400(3) . ?
C11 C12 1.389(3) . ?
N11 C65 1.148(3) . ?
C23 C31 1.465(3) . ?
C6 C7 1.382(3) . ?
C35 H00Q 0.9500 . ?
C35 C31 1.435(3) . ?
C35 C34 1.420(3) . ?
C31 C32 1.435(3) . ?
C15 H00S 0.9500 . ?
C15 C14 1.384(3) . ?
C68 H00T 0.9500 . ?
C68 C67 1.353(3) . ?
C68 C69 1.425(3) . ?
C66 C67 1.429(3) . ?
C66 C71 1.422(3) . ?
C66 C64 1.409(3) . ?
N12 C63 1.149(3) . ?
C19 H00W 0.9500 . ?
C19 C18 1.390(3) . ?
N7 C53 1.148(4) . ?
C27 H00Y 0.9500 . ?
C27 C28 1.380(3) . ?
C73 C72 1.421(3) . ?
C60 C57 1.407(4) . ?
C60 C61 1.417(4) . ?
C60 C62 1.423(3) . ?
C14 H011 0.9500 . ?
C14 C13 1.384(3) . ?
C57 C58 1.419(3) . ?
C57 C56 1.418(3) . ?
C3 C4 1.407(3) . ?
C3 C2 1.401(3) . ?
C3 C41 1.456(3) . ?
C45 H015 0.9500 . ?
C45 C41 1.441(3) . ?
C45 C44 1.417(3) . ?
C4 H016 0.9500 . ?
C70 H017 0.9500 . ?
C70 C69 1.424(3) . ?
C70 C71 1.358(3) . ?
C70 F1b 1.256(16) . ?
C7 H018 0.9500 . ?
C7 C8 1.388(3) . ?
C32 H019 0.9500 . ?
C32 C33 1.423(3) . ?
C67 H01A 0.9500 . ?
C67 F1a 1.352(3) . ?
C69 C72 1.411(3) . ?
C16 H01C 0.9500 . ?
C16 C17 1.374(4) . ?
C74 C72 1.423(3) . ?
C29 H01E 0.9500 . ?
C29 C28 1.385(4) . ?
C29 C30 1.379(4) . ?
C12 H01G 0.9500 . ?
C12 C13 1.386(3) . ?
C2 H01I 0.9500 . ?
C28 H01K 0.9500 . ?
C71 H01L 0.9500 . ?
C71 F1c 1.370(5) . ?
C64 C65 1.429(3) . ?
C64 C63 1.421(3) . ?
C33 H01N 0.9500 . ?
C33 C34 1.415(4) . ?
C17 H01O 0.9500 . ?
C17 C18 1.381(4) . ?
C34 H01Q 0.9500 . ?
C30 H01R 0.9500 . ?
C54 C59 1.419(4) . ?
C54 C55 1.417(4) . ?
C54 C52 1.407(4) . ?
C59 H01T 0.9500 . ?
C59 C58 1.357(4) . ?
C59 F2d 1.227(6) . ?
C58 H01U 0.9500 . ?
C58 F2b 1.257(6) . ?
C18 H01V 0.9500 . ?
C55 H01W 0.9500 . ?
C55 C56 1.354(4) . ?
C55 F2c 1.326(6) . ?
C13 H01X 0.9500 . ?
C41 C42 1.435(3) . ?
C10 H01Z 0.9500 . ?
C10 C9 1.373(4) . ?
C44 H020 0.9500 . ?
C44 C43 1.417(4) . ?
C56 H021 0.9500 . ?
C56 F2a 1.215(6) . ?
C8 H022 0.9500 . ?
C8 C9 1.383(4) . ?
C46 H023 0.9500 . ?
C46 C50 1.418(4) . ?
C46 C47 1.416(4) . ?
C36 H025 0.9500 . ?
C36 C37 1.411(4) . ?
C36 C40 1.420(4) . ?
C53 C52 1.415(4) . ?
C50 H027 0.9500 . ?
C50 C49 1.419(4) . ?
C37 H028 0.9500 . ?
C37 C38 1.412(4) . ?
C40 H029 0.9500 . ?
C40 C39 1.410(4) . ?
C48 H02A 0.9500 . ?
C48 C47 1.415(4) . ?
C48 C49 1.417(4) . ?
C39 H02B 0.9500 . ?
C39 C38 1.424(4) . ?
C47 H02C 0.9500 . ?
C9 H02D 0.9500 . ?
C42 H02E 0.9500 . ?
C42 C43 1.420(4) . ?
C52 C51 1.420(4) . ?
C43 H02G 0.9500 . ?
C49 H02H 0.9500 . ?
C38 H02I 0.9500 . ?
N8 C51 1.140(4) . ?
C75 N15 1.085(6) . ?
C75 C76 1.378(7) . ?
C76 H3A 0.9800 . ?
C76 H3B 0.9800 . ?
C76 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N5 92.82(7) . . ?
N3 Co1 N6 93.29(7) . . ?
N2 Co1 N3 96.08(8) . . ?
N2 Co1 N5 77.77(7) . . ?
N2 Co1 N4 102.40(8) . . ?
N2 Co1 N6 78.99(7) . . ?
N1 Co1 N3 81.22(8) . . ?
N1 Co1 N2 171.00(8) . . ?
N1 Co1 N5 110.85(8) . . ?
N1 Co1 N4 80.59(8) . . ?
N1 Co1 N6 92.55(8) . . ?
N4 Co1 N3 161.52(8) . . ?
N4 Co1 N5 90.58(8) . . ?
N4 Co1 N6 90.77(8) . . ?
N6 Co1 N5 156.46(7) . . ?
C35 Fe2 C31 41.03(9) . . ?
C35 Fe2 C32 68.88(10) . . ?
C35 Fe2 C33 68.59(10) . . ?
C35 Fe2 C36 129.32(10) . . ?
C35 Fe2 C37 167.29(11) . . ?
C35 Fe2 C40 108.66(10) . . ?
C35 Fe2 C39 118.03(11) . . ?
C35 Fe2 C38 151.20(11) . . ?
C32 Fe2 C31 40.95(9) . . ?
C33 Fe2 C31 68.65(9) . . ?
C33 Fe2 C32 40.67(9) . . ?
C33 Fe2 C36 152.83(11) . . ?
C33 Fe2 C37 118.09(12) . . ?
C33 Fe2 C40 164.14(11) . . ?
C33 Fe2 C39 126.04(12) . . ?
C33 Fe2 C38 106.34(12) . . ?
C34 Fe2 C35 40.70(9) . . ?
C34 Fe2 C31 68.59(9) . . ?
C34 Fe2 C32 68.41(10) . . ?
C34 Fe2 C33 40.53(10) . . ?
C34 Fe2 C36 166.24(11) . . ?
C34 Fe2 C37 151.10(11) . . ?
C34 Fe2 C40 127.36(11) . . ?
C34 Fe2 C39 106.77(11) . . ?
C34 Fe2 C38 116.97(11) . . ?
C36 Fe2 C31 109.98(10) . . ?
C36 Fe2 C32 120.13(10) . . ?
C36 Fe2 C37 40.32(12) . . ?
C36 Fe2 C40 40.57(11) . . ?
C36 Fe2 C39 67.93(12) . . ?
C36 Fe2 C38 67.95(12) . . ?
C37 Fe2 C31 129.00(11) . . ?
C37 Fe2 C32 108.47(11) . . ?
C37 Fe2 C39 67.98(12) . . ?
C37 Fe2 C38 40.33(12) . . ?
C40 Fe2 C31 120.26(11) . . ?
C40 Fe2 C32 154.37(11) . . ?
C40 Fe2 C37 68.01(12) . . ?
C40 Fe2 C39 40.26(12) . . ?
C40 Fe2 C38 68.11(13) . . ?
C39 Fe2 C31 153.03(11) . . ?
C39 Fe2 C32 164.14(12) . . ?
C39 Fe2 C38 40.68(12) . . ?
C38 Fe2 C31 165.66(11) . . ?
C38 Fe2 C32 126.71(12) . . ?
C45 Fe1 C44 40.46(9) . . ?
C45 Fe1 C46 120.75(10) . . ?
C45 Fe1 C50 108.04(10) . . ?
C45 Fe1 C48 162.64(11) . . ?
C45 Fe1 C42 69.19(11) . . ?
C45 Fe1 C43 68.40(11) . . ?
C45 Fe1 C49 125.59(10) . . ?
C41 Fe1 C45 41.44(9) . . ?
C41 Fe1 C44 68.63(10) . . ?
C41 Fe1 C46 108.23(10) . . ?
C41 Fe1 C50 126.62(10) . . ?
C41 Fe1 C48 154.36(11) . . ?
C41 Fe1 C47 120.01(11) . . ?
C41 Fe1 C42 41.21(9) . . ?
C41 Fe1 C43 68.68(10) . . ?
C41 Fe1 C49 163.80(10) . . ?
C44 Fe1 C43 40.28(11) . . ?
C46 Fe1 C44 155.20(10) . . ?
C46 Fe1 C50 40.47(10) . . ?
C46 Fe1 C43 163.52(11) . . ?
C50 Fe1 C44 120.38(10) . . ?
C50 Fe1 C43 154.21(11) . . ?
C48 Fe1 C44 125.58(12) . . ?
C48 Fe1 C46 68.10(12) . . ?
C48 Fe1 C50 68.11(11) . . ?
C48 Fe1 C42 119.19(12) . . ?
C48 Fe1 C43 107.26(12) . . ?
C48 Fe1 C49 40.58(11) . . ?
C47 Fe1 C45 155.44(11) . . ?
C47 Fe1 C44 162.78(11) . . ?
C47 Fe1 C46 40.50(11) . . ?
C47 Fe1 C50 68.14(11) . . ?
C47 Fe1 C48 40.55(12) . . ?
C47 Fe1 C42 107.57(12) . . ?
C47 Fe1 C43 125.84(12) . . ?
C47 Fe1 C49 68.29(11) . . ?
C42 Fe1 C44 68.22(11) . . ?
C42 Fe1 C46 126.63(11) . . ?
C42 Fe1 C50 164.30(10) . . ?
C42 Fe1 C43 40.51(10) . . ?
C42 Fe1 C49 153.58(11) . . ?
C49 Fe1 C44 107.59(11) . . ?
C49 Fe1 C46 68.18(11) . . ?
C49 Fe1 C50 40.53(11) . . ?
C49 Fe1 C43 119.34(11) . . ?
C11 N3 Co1 113.90(14) . . ?
C15 N3 Co1 127.97(15) . . ?
C15 N3 C11 118.12(19) . . ?
C25 N2 Co1 120.48(15) . . ?
C21 N2 Co1 119.09(14) . . ?
C21 N2 C25 119.73(18) . . ?
C1 N1 Co1 118.53(15) . . ?
C1 N1 C5 120.57(19) . . ?
C5 N1 Co1 118.75(14) . . ?
C26 N5 Co1 112.79(15) . . ?
C30 N5 Co1 128.55(16) . . ?
C30 N5 C26 118.5(2) . . ?
C6 N4 Co1 115.04(14) . . ?
C10 N4 Co1 126.65(17) . . ?
C10 N4 C6 118.3(2) . . ?
C20 N6 Co1 112.47(14) . . ?
C16 N6 Co1 128.42(16) . . ?
C16 N6 C20 118.5(2) . . ?
N2 C25 C26 113.87(19) . . ?
N2 C25 C24 121.3(2) . . ?
C24 C25 C26 124.8(2) . . ?
N2 C21 C20 114.31(19) . . ?
N2 C21 C22 121.6(2) . . ?
C22 C21 C20 124.1(2) . . ?
N5 C26 C25 114.04(19) . . ?
N5 C26 C27 121.8(2) . . ?
C27 C26 C25 124.2(2) . . ?
N1 C1 C11 112.25(19) . . ?
N1 C1 C2 121.1(2) . . ?
C2 C1 C11 126.4(2) . . ?
N1 C5 C6 111.65(19) . . ?
N1 C5 C4 121.3(2) . . ?
C4 C5 C6 126.9(2) . . ?
C25 C24 H00J 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C23 C24 H00J 120.0 . . ?
N6 C20 C21 114.17(19) . . ?
N6 C20 C19 121.8(2) . . ?
C19 C20 C21 124.0(2) . . ?
C21 C22 H00L 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H00L 120.2 . . ?
N3 C11 C1 113.08(19) . . ?
N3 C11 C12 122.2(2) . . ?
C12 C11 C1 124.7(2) . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C31 121.3(2) . . ?
C22 C23 C31 120.9(2) . . ?
N4 C6 C5 112.38(19) . . ?
N4 C6 C7 122.4(2) . . ?
C7 C6 C5 125.2(2) . . ?
Fe2 C35 H00Q 126.0 . . ?
C31 C35 Fe2 69.89(13) . . ?
C31 C35 H00Q 126.1 . . ?
C34 C35 Fe2 69.64(14) . . ?
C34 C35 H00Q 126.1 . . ?
C34 C35 C31 107.8(2) . . ?
C23 C31 Fe2 127.39(16) . . ?
C35 C31 Fe2 69.09(13) . . ?
C35 C31 C23 126.0(2) . . ?
C35 C31 C32 107.5(2) . . ?
C32 C31 Fe2 69.43(13) . . ?
C32 C31 C23 126.5(2) . . ?
N3 C15 H00S 118.7 . . ?
N3 C15 C14 122.5(2) . . ?
C14 C15 H00S 118.7 . . ?
C67 C68 H00T 119.8 . . ?
C67 C68 C69 120.3(2) . . ?
C69 C68 H00T 119.8 . . ?
C71 C66 C67 114.1(2) . . ?
C64 C66 C67 122.8(2) . . ?
C64 C66 C71 123.0(2) . . ?
C20 C19 H00W 120.6 . . ?
C20 C19 C18 118.9(2) . . ?
C18 C19 H00W 120.6 . . ?
C26 C27 H00Y 120.6 . . ?
C28 C27 C26 118.7(2) . . ?
C28 C27 H00Y 120.6 . . ?
N14 C73 C72 177.8(3) . . ?
C57 C60 C61 123.0(2) . . ?
C57 C60 C62 121.3(2) . . ?
C61 C60 C62 115.7(2) . . ?
C15 C14 H011 120.3 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H011 120.3 . . ?
C60 C57 C58 122.3(2) . . ?
C60 C57 C56 122.2(2) . . ?
C56 C57 C58 115.5(2) . . ?
C4 C3 C41 121.5(2) . . ?
C2 C3 C4 118.0(2) . . ?
C2 C3 C41 120.3(2) . . ?
N9 C61 C60 178.9(3) . . ?
Fe1 C45 H015 125.9 . . ?
C41 C45 Fe1 69.03(14) . . ?
C41 C45 H015 126.2 . . ?
C44 C45 Fe1 70.42(15) . . ?
C44 C45 H015 126.2 . . ?
C44 C45 C41 107.6(2) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H016 120.3 . . ?
C3 C4 H016 120.3 . . ?
C69 C70 H017 119.3 . . ?
C71 C70 H017 119.3 . . ?
C71 C70 C69 121.3(2) . . ?
F1b C70 C69 123.0(8) . . ?
F1b C70 C71 114.9(8) . . ?
C6 C7 H018 120.7 . . ?
C6 C7 C8 118.5(2) . . ?
C8 C7 H018 120.7 . . ?
Fe2 C32 H019 126.4 . . ?
C31 C32 Fe2 69.62(13) . . ?
C31 C32 H019 126.1 . . ?
C33 C32 Fe2 69.46(14) . . ?
C33 C32 C31 107.9(2) . . ?
C33 C32 H019 126.1 . . ?
C68 C67 C66 124.2(2) . . ?
C68 C67 H01A 117.9 . . ?
C66 C67 H01A 117.9 . . ?
F1a C67 C68 116.8(2) . . ?
F1a C67 C66 119.0(2) . . ?
C70 C69 C68 116.9(2) . . ?
C72 C69 C68 121.6(2) . . ?
C72 C69 C70 121.4(2) . . ?
N6 C16 H01C 118.6 . . ?
N6 C16 C17 122.8(2) . . ?
C17 C16 H01C 118.6 . . ?
N13 C74 C72 177.2(3) . . ?
C28 C29 H01E 120.9 . . ?
C30 C29 H01E 120.9 . . ?
C30 C29 C28 118.3(2) . . ?
C73 C72 C74 114.7(2) . . ?
C69 C72 C73 121.4(2) . . ?
C69 C72 C74 123.5(2) . . ?
C11 C12 H01G 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H01G 120.5 . . ?
N10 C62 C60 179.6(3) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H01I 120.2 . . ?
C3 C2 H01I 120.2 . . ?
C27 C28 C29 119.7(2) . . ?
C27 C28 H01K 120.1 . . ?
C29 C28 H01K 120.1 . . ?
C66 C71 H01L 118.4 . . ?
C70 C71 C66 123.1(2) . . ?
C70 C71 H01L 118.4 . . ?
C70 C71 F1c 116.7(3) . . ?
F1c C71 C66 120.2(3) . . ?
C66 C64 C65 122.8(2) . . ?
C66 C64 C63 123.2(2) . . ?
C63 C64 C65 113.4(2) . . ?
Fe2 C33 H01N 126.2 . . ?
C32 C33 Fe2 69.87(14) . . ?
C32 C33 H01N 125.9 . . ?
C34 C33 Fe2 69.61(14) . . ?
C34 C33 C32 108.3(2) . . ?
C34 C33 H01N 125.9 . . ?
C16 C17 H01O 120.6 . . ?
C16 C17 C18 118.7(2) . . ?
C18 C17 H01O 120.6 . . ?
N11 C65 C64 176.9(3) . . ?
Fe2 C34 H01Q 126.4 . . ?
C35 C34 Fe2 69.66(13) . . ?
C35 C34 H01Q 125.7 . . ?
C33 C34 Fe2 69.86(14) . . ?
C33 C34 C35 108.6(2) . . ?
C33 C34 H01Q 125.7 . . ?
N5 C30 C29 122.9(2) . . ?
N5 C30 H01R 118.5 . . ?
C29 C30 H01R 118.5 . . ?
C55 C54 C59 115.6(2) . . ?
C52 C54 C59 122.1(2) . . ?
C52 C54 C55 122.3(2) . . ?
C54 C59 H01T 118.9 . . ?
C58 C59 C54 122.1(2) . . ?
C58 C59 H01T 118.9 . . ?
F2d C59 C54 124.5(4) . . ?
F2d C59 C58 113.0(4) . . ?
C57 C58 H01U 119.0 . . ?
C59 C58 C57 122.1(2) . . ?
C59 C58 H01U 119.0 . . ?
F2b C58 C57 124.2(4) . . ?
F2b C58 C59 113.5(4) . . ?
C19 C18 H01V 120.4 . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H01V 120.4 . . ?
C54 C55 H01W 118.9 . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H01W 118.9 . . ?
F2c C55 C54 122.8(4) . . ?
F2c C55 C56 115.1(4) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H01X 120.7 . . ?
C12 C13 H01X 120.7 . . ?
C3 C41 Fe1 125.11(18) . . ?
C45 C41 Fe1 69.53(14) . . ?
C45 C41 C3 126.3(2) . . ?
C42 C41 Fe1 69.80(15) . . ?
C42 C41 C3 126.2(2) . . ?
C42 C41 C45 107.5(2) . . ?
N4 C10 H01Z 118.9 . . ?
N4 C10 C9 122.3(2) . . ?
C9 C10 H01Z 118.9 . . ?
Fe1 C44 H020 126.9 . . ?
C45 C44 Fe1 69.12(14) . . ?
C45 C44 H020 125.6 . . ?
C45 C44 C43 108.8(2) . . ?
C43 C44 Fe1 69.93(16) . . ?
C43 C44 H020 125.6 . . ?
C57 C56 H021 118.8 . . ?
C55 C56 C57 122.3(3) . . ?
C55 C56 H021 118.8 . . ?
F2a C56 C57 125.2(4) . . ?
F2a C56 C55 112.3(4) . . ?
C7 C8 H022 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H022 120.6 . . ?
Fe1 C46 H023 126.3 . . ?
C50 C46 Fe1 69.84(15) . . ?
C50 C46 H023 126.0 . . ?
C47 C46 Fe1 69.37(16) . . ?
C47 C46 H023 126.0 . . ?
C47 C46 C50 108.0(2) . . ?
N12 C63 C64 175.9(3) . . ?
Fe2 C36 H025 126.0 . . ?
C37 C36 Fe2 69.86(16) . . ?
C37 C36 H025 126.0 . . ?
C37 C36 C40 108.0(3) . . ?
C40 C36 Fe2 69.73(15) . . ?
C40 C36 H025 126.0 . . ?
N7 C53 C52 177.5(3) . . ?
Fe1 C50 H027 126.4 . . ?
C46 C50 Fe1 69.69(15) . . ?
C46 C50 H027 126.0 . . ?
C46 C50 C49 108.0(2) . . ?
C49 C50 Fe1 69.45(16) . . ?
C49 C50 H027 126.0 . . ?
Fe2 C37 H028 126.0 . . ?
C36 C37 Fe2 69.82(15) . . ?
C36 C37 H028 125.8 . . ?
C36 C37 C38 108.3(3) . . ?
C38 C37 Fe2 69.88(16) . . ?
C38 C37 H028 125.8 . . ?
Fe2 C40 H029 126.0 . . ?
C36 C40 Fe2 69.70(15) . . ?
C36 C40 H029 126.0 . . ?
C39 C40 Fe2 69.90(16) . . ?
C39 C40 C36 107.9(3) . . ?
C39 C40 H029 126.0 . . ?
Fe1 C48 H02A 126.2 . . ?
C47 C48 Fe1 69.63(16) . . ?
C47 C48 H02A 126.0 . . ?
C47 C48 C49 108.1(2) . . ?
C49 C48 Fe1 69.79(16) . . ?
C49 C48 H02A 126.0 . . ?
Fe2 C39 H02B 126.1 . . ?
C40 C39 Fe2 69.84(15) . . ?
C40 C39 H02B 126.0 . . ?
C40 C39 C38 108.1(3) . . ?
C38 C39 Fe2 69.69(15) . . ?
C38 C39 H02B 126.0 . . ?
Fe1 C47 H02C 125.7 . . ?
C46 C47 Fe1 70.12(15) . . ?
C46 C47 H02C 125.9 . . ?
C48 C47 Fe1 69.81(17) . . ?
C48 C47 C46 108.1(2) . . ?
C48 C47 H02C 125.9 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H02D 120.2 . . ?
C8 C9 H02D 120.2 . . ?
Fe1 C42 H02E 126.2 . . ?
C41 C42 Fe1 69.00(14) . . ?
C41 C42 H02E 126.1 . . ?
C43 C42 Fe1 70.31(16) . . ?
C43 C42 C41 107.9(2) . . ?
C43 C42 H02E 126.1 . . ?
C54 C52 C53 123.0(2) . . ?
C54 C52 C51 121.6(3) . . ?
C53 C52 C51 115.3(3) . . ?
Fe1 C43 H02G 126.7 . . ?
C44 C43 Fe1 69.79(15) . . ?
C44 C43 C42 108.3(2) . . ?
C44 C43 H02G 125.9 . . ?
C42 C43 Fe1 69.18(16) . . ?
C42 C43 H02G 125.9 . . ?
Fe1 C49 H02H 125.9 . . ?
C50 C49 Fe1 70.02(15) . . ?
C50 C49 H02H 126.1 . . ?
C48 C49 Fe1 69.63(17) . . ?
C48 C49 C50 107.9(2) . . ?
C48 C49 H02H 126.1 . . ?
Fe2 C38 H02I 126.0 . . ?
C37 C38 Fe2 69.78(15) . . ?
C37 C38 C39 107.7(3) . . ?
C37 C38 H02I 126.2 . . ?
C39 C38 Fe2 69.63(15) . . ?
C39 C38 H02I 126.2 . . ?
N8 C51 C52 179.1(4) . . ?
N15 C75 C76 178.3(8) . . ?
C75 C76 H3A 109.5 . . ?
C75 C76 H3B 109.5 . . ?
C75 C76 H3C 109.5 . . ?
H3A C76 H3B 109.5 . . ?
H3A C76 H3C 109.5 . . ?
H3B C76 H3C 109.5 . . ?

_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_p-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1911578'
loop_
_audit_author_name
_audit_author_address
'Haomiao Xie'
;Texas A M University
United States of America
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H38 Co Fe2 N6, 2(C12 H4 N4), C2 H3 N'
_chemical_formula_sum            'C76 H49 Co Fe2 N15'
_chemical_formula_weight         1342.93
_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'

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

_cell_length_a                   12.2917(3)
_cell_length_b                   15.1866(4)
_cell_length_c                   18.3369(4)
_cell_angle_alpha                95.632(2)
_cell_angle_beta                 100.2620(10)
_cell_angle_gamma                113.4630(10)
_cell_volume                     3035.00(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.461
_cell_measurement_theta_min      2.493
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1025 before and 0.0613 after correction. The Ratio of minimum to maximum transmission is 0.8828. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1378
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11772
_reflns_number_total             13900
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         1.427
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.100
_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)+(0.0410P)²+4.2426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H7(0.031) H9(0.03) H8(0.035) H10(0.025) H35(0.025) H25(0.031)
 H17(0.022) H19(0.023) H33(0.03) H29(0.031) H4(0.028) H15(0.036) H12(0.034)
 H2(0.028) H34(0.029) H42(0.038) H27(0.034) H32(0.027) H24(0.036) H26(0.028)
 H28(0.037) H55(0.029) H22(0.029) H23(0.036) H45(0.03) H47(0.035) H67(0.035)
 H71(0.03) H48(0.04) H13(0.043) H58(0.03) H68(0.032) H36(0.039) H70(0.03)
 H44(0.035) H56(0.03) H40(0.041) H43(0.04) H59(0.03) H46(0.038) H37(0.041)
 H39(0.044) H38(0.045) H50(0.043) H49(0.045) H14(0.046) H76A(0.322) H76B(0.322)
 H76C(0.322)
 Fixed X: H7(0.6218) H9(0.7799) H8(0.782) H10(0.6225) H35(0.6812) H25(0.5064)
 H17(0.3551) H19(0.5877) H33(0.5247) H29(0.1902) H4(0.4345) H15(0.2282)
 H12(0.0484) H2(0.1294) H34(0.6988) H42(0.3735) H27(0.0622) H32(0.3963)
 H24(0.6489) H26(0.2036) H28(0.0525) H55(0.1162) H22(0.6607) H23(0.7317)
 H45(0.0449) H47(0.1372) H67(0.1084) H71(-0.1217) H48(0.1523) H13(-0.0337)
 H58(0.1854) H68(0.1571) H36(0.2956) H70(-0.0623) H44(0.0328) H56(0.054)
 H40(0.4887) H43(0.2359) H59(0.2512) H46(0.3386) H37(0.2339) H39(0.5472)
 H38(0.3898) H50(0.4771) H49(0.3629) H14(0.0573) H76A(0.281) H76B(0.323)
 H76C(0.3229)
 Fixed Y: H7(0.8049) H9(0.9574) H8(0.9383) H10(0.8436) H35(0.8957) H25(0.4986)
 H17(0.8847) H19(0.7673) H33(1.0731) H29(0.854) H4(0.6876) H15(0.5299)
 H12(0.3578) H2(0.4548) H34(1.0253) H42(0.6524) H27(0.7603) H32(0.9728)
 H24(0.4628) H26(0.6956) H28(0.8393) H55(0.0503) H22(0.6587) H23(0.5466)
 H45(0.4409) H47(0.267) H67(0.2794) H71(0.2395) H48(0.3005) H13(0.2937)
 H58(0.0799) H68(0.1584) H36(0.6994) H70(0.1266) H44(0.4575) H56(-0.088)
 H40(0.7102) H43(0.5866) H59(0.2178) H46(0.38) H37(0.8219) H39(0.8394)
 H38(0.9098) H50(0.4831) H49(0.4339) H14(0.3829) H76A(0.812) H76B(0.9267)
 H76C(0.8594)
 Fixed Z: H7(0.6309) H9(0.8442) H8(0.716) H10(0.8842) H35(1.1805) H25(0.7968)
 H17(0.9989) H19(1.0771) H33(1.2486) H29(0.9043) H4(0.5569) H15(0.9041)
 H12(0.6589) H2(0.5706) H34(1.2859) H42(0.4283) H27(0.6781) H32(1.1198)
 H24(0.8737) H26(0.6801) H28(0.7921) H55(0.6874) H22(1.0456) H23(0.999)
 H45(0.444) H47(0.407) H67(0.1123) H71(-0.0909) H48(0.2751) H13(0.7592)
 H58(0.4457) H68(0.0638) H36(1.1585) H70(-0.1413) H44(0.3068) H56(0.5987)
 H40(1.2432) H43(0.2975) H59(0.5352) H46(0.4976) H37(1.222) H39(1.3593)
 H38(1.3457) H50(0.4223) H49(0.2852) H14(0.8821) H76A(0.4903) H76B(0.5163)
 H76C(0.5782)
;
_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 0.38736(3) 0.65446(2) 0.80826(2) 0.01702(8) Uani 1 1 d . . . . .
Fe2 Fe 0.47416(3) 0.87970(3) 1.22233(2) 0.01974(8) Uani 1 1 d . . . . .
Fe1 Fe 0.24118(3) 0.45664(3) 0.38942(2) 0.02368(9) Uani 1 1 d . . . . .
N4 N 0.53069(18) 0.75910(14) 0.78467(11) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.35557(18) 0.60707(14) 0.70466(11) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.41244(18) 0.71886(14) 0.91033(10) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.23949(19) 0.53111(15) 0.79809(11) 0.0214(4) Uani 1 1 d . . . . .
N5 N 0.50150(19) 0.59822(15) 0.87267(11) 0.0213(4) Uani 1 1 d . . . . .
N6 N 0.27619(18) 0.73205(14) 0.79005(11) 0.0194(4) Uani 1 1 d . . . . .
N13 N 0.2464(2) 0.01152(17) 0.00397(13) 0.0291(5) Uani 1 1 d . . . . .
N14 N 0.0105(2) -0.02162(18) -0.21576(13) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.4232(2) 0.66453(17) 0.66326(13) 0.0201(5) Uani 1 1 d . . . . .
N8 N 0.3835(2) 0.40226(17) 0.65478(15) 0.0363(6) Uani 1 1 d . . . . .
C7 C 0.6232(2) 0.81407(19) 0.68307(14) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.6218 0.8049 0.6309 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5308(2) 0.74903(17) 0.71028(13) 0.0196(5) Uani 1 1 d . . . . .
N9 N 0.0051(3) -0.27662(18) 0.49396(16) 0.0420(6) Uani 1 1 d . . . . .
N12 N -0.1897(3) 0.40574(19) -0.02952(14) 0.0400(6) Uani 1 1 d . . . . .
C9 C 0.7166(2) 0.90369(18) 0.80879(15) 0.0254(5) Uani 1 1 d . . . . .
H9 H 0.7799 0.9574 0.8442 0.030 Uiso 1 1 calc R . . . .
C16 C 0.3612(2) 0.78082(16) 0.92236(13) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.7176(2) 0.8927(2) 0.73324(15) 0.0291(6) Uani 1 1 d . . . . .
H8 H 0.7820 0.9383 0.7160 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6223(2) 0.83569(17) 0.83215(14) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.6225 0.8436 0.8842 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1864(2) 0.48060(17) 0.72651(14) 0.0211(5) Uani 1 1 d . . . . .
C18 C 0.4802(2) 0.83914(16) 1.05098(13) 0.0186(4) Uani 1 1 d . . . . .
C35 C 0.6275(2) 0.92648(17) 1.18115(13) 0.0212(5) Uani 1 1 d . . . . .
H35 H 0.6812 0.8957 1.1805 0.025 Uiso 1 1 calc R . . . .
N7 N 0.2318(2) 0.23799(19) 0.81790(13) 0.0351(5) Uani 1 1 d . . . . .
C73 C 0.1773(2) 0.03338(18) -0.03167(14) 0.0238(5) Uani 1 1 d . . . . .
C25 C 0.5393(2) 0.53199(18) 0.84779(14) 0.0260(5) Uani 1 1 d . . . . .
H25 H 0.5064 0.4986 0.7968 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3926(2) 0.84169(16) 0.99168(13) 0.0183(4) Uani 1 1 d . . . . .
H17 H 0.3551 0.8847 0.9989 0.022 Uiso 1 1 calc R . . . .
C51 C 0.3200(2) 0.32825(19) 0.66525(15) 0.0266(5) Uani 1 1 d . . . . .
C1 C 0.2486(2) 0.53012(17) 0.67078(13) 0.0194(5) Uani 1 1 d . . . . .
N10 N 0.1186(2) -0.10616(18) 0.32456(14) 0.0359(6) Uani 1 1 d . . . . .
C31 C 0.5221(2) 0.90781(16) 1.12270(13) 0.0193(5) Uani 1 1 d . . . . .
C69 C 0.0564(2) 0.13073(18) -0.04502(14) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.2733(2) 0.56873(18) 0.54900(13) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.5300(2) 0.77239(16) 1.03771(13) 0.0191(4) Uani 1 1 d . . . . .
H19 H 0.5877 0.7673 1.0771 0.023 Uiso 1 1 calc R . . . .
C72 C 0.0928(2) 0.06052(18) -0.07567(14) 0.0243(5) Uani 1 1 d . . . . .
C33 C 0.5396(2) 1.02583(18) 1.21933(14) 0.0253(5) Uani 1 1 d . . . . .
H33 H 0.5247 1.0731 1.2486 0.030 Uiso 1 1 calc R . . . .
C29 C 0.1911(2) 0.82081(18) 0.85785(15) 0.0257(5) Uani 1 1 d . . . . .
H29 H 0.1902 0.8540 0.9043 0.031 Uiso 1 1 calc R . . . .
C30 C 0.2730(2) 0.77950(16) 0.85514(13) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.3851(2) 0.64694(18) 0.58546(14) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.4345 0.6876 0.5569 0.028 Uiso 1 1 calc R . . . .
C21 C 0.5458(2) 0.64403(16) 0.94581(13) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.1913(3) 0.4944(2) 0.85389(15) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.2282 0.5299 0.9041 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0843(2) 0.39203(19) 0.70952(16) 0.0283(5) Uani 1 1 d . . . . .
H12 H 0.0484 0.3578 0.6589 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2049(2) 0.50910(18) 0.59349(14) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.1294 0.4548 0.5706 0.028 Uiso 1 1 calc R . . . .
C41 C 0.2270(2) 0.55368(18) 0.46757(14) 0.0239(5) Uani 1 1 d . . . . .
C65 C -0.1195(3) 0.3824(2) 0.00266(15) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.4953(2) 0.71391(16) 0.96748(13) 0.0182(4) Uani 1 1 d . . . . .
C74 C 0.0475(2) 0.01497(19) -0.15298(15) 0.0260(5) Uani 1 1 d . . . . .
C34 C 0.6373(2) 0.99908(18) 1.24017(14) 0.0243(5) Uani 1 1 d . . . . .
H34 H 0.6988 1.0253 1.2859 0.029 Uiso 1 1 calc R . . . .
C42 C 0.2921(3) 0.6031(2) 0.41565(15) 0.0317(6) Uani 1 1 d . . . . .
H42 H 0.3735 0.6524 0.4283 0.038 Uiso 1 1 calc R . . . .
C27 C 0.1157(2) 0.76576(19) 0.72438(15) 0.0280(5) Uani 1 1 d . . . . .
H27 H 0.0622 0.7603 0.6781 0.034 Uiso 1 1 calc R . . . .
C66 C -0.0087(2) 0.27705(18) 0.01556(14) 0.0248(5) Uani 1 1 d . . . . .
C32 C 0.4677(2) 0.96973(17) 1.14710(14) 0.0227(5) Uani 1 1 d . . . . .
H32 H 0.3963 0.9728 1.1198 0.027 Uiso 1 1 calc R . . . .
C61 C 0.0357(3) -0.20063(19) 0.47786(16) 0.0293(6) Uani 1 1 d . . . . .
C62 C 0.1010(2) -0.10474(18) 0.38398(16) 0.0276(5) Uani 1 1 d . . . . .
C24 C 0.6239(3) 0.5102(2) 0.89303(16) 0.0298(6) Uani 1 1 d . . . . .
H24 H 0.6489 0.4628 0.8737 0.036 Uiso 1 1 calc R . . . .
C52 C 0.2442(2) 0.23603(19) 0.67950(14) 0.0250(5) Uani 1 1 d . . . . .
C26 C 0.1995(2) 0.72724(18) 0.72619(14) 0.0235(5) Uani 1 1 d . . . . .
H26 H 0.2036 0.6956 0.6801 0.028 Uiso 1 1 calc R . . . .
C28 C 0.1106(2) 0.8128(2) 0.79157(17) 0.0311(6) Uani 1 1 d . . . . .
H28 H 0.0525 0.8393 0.7921 0.037 Uiso 1 1 calc R . . . .
C60 C 0.0794(2) -0.10634(18) 0.45809(15) 0.0256(5) Uani 1 1 d . . . . .
C55 C 0.1321(2) 0.05622(19) 0.63886(14) 0.0244(5) Uani 1 1 d . . . . .
H55 H 0.1162 0.0503 0.6874 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6307(2) 0.62597(18) 0.99444(14) 0.0242(5) Uani 1 1 d . . . . .
H22 H 0.6607 0.6587 1.0456 0.029 Uiso 1 1 calc R . . . .
C23 C 0.6715(3) 0.5588(2) 0.96700(16) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.7317 0.5466 0.9990 0.036 Uiso 1 1 calc R . . . .
C53 C 0.2346(2) 0.23522(19) 0.75547(15) 0.0273(5) Uani 1 1 d . . . . .
C64 C -0.0342(3) 0.3546(2) 0.04434(15) 0.0288(6) Uani 1 1 d . . . . .
C45 C 0.1079(2) 0.48467(19) 0.42454(14) 0.0251(5) Uani 1 1 d . . . . .
H45 H 0.0449 0.4409 0.4440 0.030 Uiso 1 1 calc R . . . .
C54 C 0.1949(2) 0.15085(18) 0.62280(14) 0.0235(5) Uani 1 1 d . . . . .
C57 C 0.1141(2) -0.02128(18) 0.51163(14) 0.0237(5) Uani 1 1 d . . . . .
C47 C 0.2061(2) 0.31358(19) 0.39402(16) 0.0288(6) Uani 1 1 d . . . . .
H47 H 0.1372 0.2670 0.4070 0.035 Uiso 1 1 calc R . . . .
C67 C 0.0737(3) 0.2484(2) 0.06091(15) 0.0289(6) Uani 1 1 d . . . . .
H67 H 0.1084 0.2794 0.1123 0.035 Uiso 1 1 calc R . . . .
C71 C -0.0617(2) 0.22572(18) -0.06029(14) 0.0249(5) Uani 1 1 d . . . . .
H71 H -0.1217 0.2395 -0.0909 0.030 Uiso 1 1 calc R . . . .
C48 C 0.2145(3) 0.3323(2) 0.32014(16) 0.0333(6) Uani 1 1 d . . . . .
H48 H 0.1523 0.3005 0.2751 0.040 Uiso 1 1 calc R . . . .
C13 C 0.0359(3) 0.3546(2) 0.76866(18) 0.0362(7) Uani 1 1 d . . . . .
H13 H -0.0337 0.2937 0.7592 0.043 Uiso 1 1 calc R . . . .
C58 C 0.1730(2) 0.07372(18) 0.49498(14) 0.0248(5) Uani 1 1 d . . . . .
H58 H 0.1854 0.0799 0.4457 0.030 Uiso 1 1 calc R . . . .
C68 C 0.1036(2) 0.17724(19) 0.03186(15) 0.0268(5) Uani 1 1 d . . . . .
H68 H 0.1571 0.1584 0.0638 0.032 Uiso 1 1 calc R . . . .
C36 C 0.3376(3) 0.7420(2) 1.20583(17) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.2956 0.6994 1.1585 0.039 Uiso 1 1 calc R . . . .
C70 C -0.0283(2) 0.15725(18) -0.08975(15) 0.0250(5) Uani 1 1 d . . . . .
H70 H -0.0623 0.1266 -0.1413 0.030 Uiso 1 1 calc R . . . .
C44 C 0.1015(3) 0.49376(19) 0.34775(15) 0.0289(6) Uani 1 1 d . . . . .
H44 H 0.0328 0.4575 0.3068 0.035 Uiso 1 1 calc R . . . .
C56 C 0.0944(2) -0.02597(18) 0.58591(14) 0.0248(5) Uani 1 1 d . . . . .
H56 H 0.0540 -0.0880 0.5987 0.030 Uiso 1 1 calc R . . . .
C40 C 0.4456(3) 0.7482(2) 1.25322(17) 0.0339(6) Uani 1 1 d . . . . .
H40 H 0.4887 0.7102 1.2432 0.041 Uiso 1 1 calc R . . . .
C43 C 0.2153(3) 0.5664(2) 0.34251(15) 0.0336(6) Uani 1 1 d . . . . .
H43 H 0.2359 0.5866 0.2975 0.040 Uiso 1 1 calc R . . . .
C59 C 0.2118(2) 0.15572(18) 0.54816(15) 0.0249(5) Uani 1 1 d . . . . .
H59 H 0.2512 0.2178 0.5352 0.030 Uiso 1 1 calc R . . . .
C46 C 0.3186(3) 0.3768(2) 0.44462(16) 0.0317(6) Uani 1 1 d . . . . .
H46 H 0.3386 0.3800 0.4976 0.038 Uiso 1 1 calc R . . . .
C37 C 0.3033(3) 0.8106(2) 1.24131(17) 0.0340(6) Uani 1 1 d . . . . .
H37 H 0.2339 0.8219 1.2220 0.041 Uiso 1 1 calc R . . . .
C39 C 0.4785(3) 0.8204(2) 1.31812(16) 0.0363(7) Uani 1 1 d . . . . .
H39 H 0.5472 0.8394 1.3593 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3903(3) 0.8597(2) 1.31061(16) 0.0371(7) Uani 1 1 d . . . . .
H38 H 0.3898 0.9098 1.3457 0.045 Uiso 1 1 calc R . . . .
C50 C 0.3961(3) 0.4344(2) 0.40251(17) 0.0356(6) Uani 1 1 d . . . . .
H50 H 0.4771 0.4831 0.4223 0.043 Uiso 1 1 calc R . . . .
C49 C 0.3322(3) 0.4069(2) 0.32587(17) 0.0374(7) Uani 1 1 d . . . . .
H49 H 0.3629 0.4339 0.2852 0.045 Uiso 1 1 calc R . . . .
C14 C 0.0900(3) 0.4070(2) 0.84120(17) 0.0381(7) Uani 1 1 d . . . . .
H14 H 0.0573 0.3829 0.8821 0.046 Uiso 1 1 calc R . . . .
C63 C 0.0301(3) 0.4115(2) 0.11677(17) 0.0416(7) Uani 1 1 d . . . . .
N11 N 0.0845(4) 0.4578(3) 0.17485(17) 0.0692(11) Uani 1 1 d . . . . .
C75 C 0.4589(4) 0.8874(4) 0.5279(3) 0.0654(11) Uani 1 1 d . . . . .
N15 N 0.5532(4) 0.9007(4) 0.5284(3) 0.0931(15) Uani 1 1 d . . . . .
C76 C 0.3371(7) 0.8700(7) 0.5282(7) 0.214(6) Uani 1 1 d . . . . .
H76A H 0.2810 0.8120 0.4903 0.322 Uiso 1 1 calc GR . . . .
H76B H 0.3230 0.9267 0.5163 0.322 Uiso 1 1 calc GR . . . .
H76C H 0.3229 0.8594 0.5782 0.322 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.998(2) . ?
Co1 N1 1.8770(19) . ?
Co1 N2 1.9363(19) . ?
Co1 N3 1.987(2) . ?
Co1 N5 2.157(2) . ?
Co1 N6 2.136(2) . ?
Fe2 C35 2.043(2) . ?
Fe2 C31 2.050(2) . ?
Fe2 C33 2.048(3) . ?
Fe2 C34 2.042(3) . ?
Fe2 C32 2.048(2) . ?
Fe2 C36 2.044(3) . ?
Fe2 C40 2.042(3) . ?
Fe2 C37 2.051(3) . ?
Fe2 C39 2.053(3) . ?
Fe2 C38 2.054(3) . ?
Fe1 C41 2.034(3) . ?
Fe1 C42 2.036(3) . ?
Fe1 C45 2.039(3) . ?
Fe1 C47 2.053(3) . ?
Fe1 C48 2.043(3) . ?
Fe1 C44 2.059(3) . ?
Fe1 C43 2.055(3) . ?
Fe1 C46 2.054(3) . ?
Fe1 C50 2.041(3) . ?
Fe1 C49 2.036(3) . ?
N4 C6 1.358(3) . ?
N4 C10 1.337(3) . ?
N1 C5 1.344(3) . ?
N1 C1 1.350(3) . ?
N2 C16 1.346(3) . ?
N2 C20 1.355(3) . ?
N3 C11 1.355(3) . ?
N3 C15 1.331(3) . ?
N5 C25 1.339(3) . ?
N5 C21 1.354(3) . ?
N6 C30 1.347(3) . ?
N6 C26 1.342(3) . ?
N13 C73 1.152(3) . ?
N14 C74 1.152(4) . ?
C5 C6 1.471(3) . ?
C5 C4 1.383(3) . ?
N8 C51 1.143(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(3) . ?
C7 C8 1.385(4) . ?
N9 C61 1.149(4) . ?
N12 C65 1.150(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(4) . ?
C9 C10 1.380(3) . ?
C16 C17 1.389(3) . ?
C16 C30 1.482(3) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C11 C1 1.472(3) . ?
C11 C12 1.384(3) . ?
C18 C17 1.402(3) . ?
C18 C31 1.464(3) . ?
C18 C19 1.400(3) . ?
C35 H35 0.9500 . ?
C35 C31 1.436(3) . ?
C35 C34 1.420(3) . ?
N7 C53 1.149(4) . ?
C73 C72 1.417(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(4) . ?
C17 H17 0.9500 . ?
C51 C52 1.420(4) . ?
C1 C2 1.379(3) . ?
N10 C62 1.148(4) . ?
C31 C32 1.433(3) . ?
C69 C72 1.416(4) . ?
C69 C68 1.418(4) . ?
C69 C70 1.419(4) . ?
C3 C4 1.401(3) . ?
C3 C2 1.405(3) . ?
C3 C41 1.460(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C72 C74 1.420(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.416(4) . ?
C33 C32 1.422(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C29 C28 1.385(4) . ?
C4 H4 0.9500 . ?
C21 C20 1.483(3) . ?
C21 C22 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.374(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C2 H2 0.9500 . ?
C41 C42 1.430(4) . ?
C41 C45 1.438(3) . ?
C65 C64 1.411(4) . ?
C34 H34 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.408(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.370(4) . ?
C27 C28 1.387(4) . ?
C66 C64 1.413(4) . ?
C66 C67 1.423(4) . ?
C66 C71 1.424(4) . ?
C32 H32 0.9500 . ?
C61 C60 1.424(4) . ?
C62 C60 1.431(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(4) . ?
C52 C53 1.420(4) . ?
C52 C54 1.417(4) . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C60 C57 1.406(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.424(4) . ?
C55 C56 1.363(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C23 H23 0.9500 . ?
C64 C63 1.411(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.419(4) . ?
C54 C59 1.425(3) . ?
C57 C58 1.426(3) . ?
C57 C56 1.429(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.425(4) . ?
C47 C46 1.417(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.361(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.416(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.361(4) . ?
C68 H68 0.9500 . ?
C36 H36 0.9500 . ?
C36 C40 1.414(4) . ?
C36 C37 1.414(4) . ?
C70 H70 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.422(4) . ?
C56 H56 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.416(4) . ?
C43 H43 0.9500 . ?
C59 H59 0.9500 . ?
C46 H46 0.9500 . ?
C46 C50 1.414(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.417(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.425(4) . ?
C38 H38 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.413(4) . ?
C49 H49 0.9500 . ?
C14 H14 0.9500 . ?
C63 N11 1.141(4) . ?
C75 N15 1.093(5) . ?
C75 C76 1.414(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N5 92.23(8) . . ?
N4 Co1 N6 93.37(8) . . ?
N1 Co1 N4 81.20(8) . . ?
N1 Co1 N2 171.06(8) . . ?
N1 Co1 N3 80.59(8) . . ?
N1 Co1 N5 110.63(8) . . ?
N1 Co1 N6 92.54(8) . . ?
N2 Co1 N4 96.04(8) . . ?
N2 Co1 N3 102.40(8) . . ?
N2 Co1 N5 77.88(8) . . ?
N2 Co1 N6 79.09(8) . . ?
N3 Co1 N4 161.56(8) . . ?
N3 Co1 N5 91.49(8) . . ?
N3 Co1 N6 90.29(8) . . ?
N6 Co1 N5 156.74(8) . . ?
C35 Fe2 C31 41.07(9) . . ?
C35 Fe2 C33 68.45(10) . . ?
C35 Fe2 C32 68.84(10) . . ?
C35 Fe2 C36 129.10(11) . . ?
C35 Fe2 C37 167.14(11) . . ?
C35 Fe2 C39 118.11(11) . . ?
C35 Fe2 C38 151.28(11) . . ?
C31 Fe2 C37 128.89(11) . . ?
C31 Fe2 C39 153.36(11) . . ?
C31 Fe2 C38 165.47(11) . . ?
C33 Fe2 C31 68.59(10) . . ?
C33 Fe2 C32 40.64(10) . . ?
C33 Fe2 C37 118.39(12) . . ?
C33 Fe2 C39 125.62(12) . . ?
C33 Fe2 C38 106.30(12) . . ?
C34 Fe2 C35 40.67(10) . . ?
C34 Fe2 C31 68.70(10) . . ?
C34 Fe2 C33 40.53(10) . . ?
C34 Fe2 C32 68.49(10) . . ?
C34 Fe2 C36 165.80(11) . . ?
C34 Fe2 C40 127.02(11) . . ?
C34 Fe2 C37 151.32(12) . . ?
C34 Fe2 C39 106.41(11) . . ?
C34 Fe2 C38 116.90(12) . . ?
C32 Fe2 C31 40.94(9) . . ?
C32 Fe2 C37 108.57(11) . . ?
C32 Fe2 C39 163.67(12) . . ?
C32 Fe2 C38 126.53(12) . . ?
C36 Fe2 C31 109.94(11) . . ?
C36 Fe2 C33 153.28(11) . . ?
C36 Fe2 C32 120.42(11) . . ?
C36 Fe2 C37 40.40(12) . . ?
C36 Fe2 C39 68.10(12) . . ?
C36 Fe2 C38 68.11(13) . . ?
C40 Fe2 C35 108.66(11) . . ?
C40 Fe2 C31 120.45(11) . . ?
C40 Fe2 C33 163.81(12) . . ?
C40 Fe2 C32 154.70(11) . . ?
C40 Fe2 C36 40.50(12) . . ?
C40 Fe2 C37 67.95(12) . . ?
C40 Fe2 C39 40.45(13) . . ?
C40 Fe2 C38 68.13(13) . . ?
C37 Fe2 C39 67.99(12) . . ?
C37 Fe2 C38 40.39(12) . . ?
C39 Fe2 C38 40.60(13) . . ?
C41 Fe1 C42 41.14(10) . . ?
C41 Fe1 C45 41.35(10) . . ?
C41 Fe1 C47 126.72(10) . . ?
C41 Fe1 C48 163.86(11) . . ?
C41 Fe1 C44 68.58(10) . . ?
C41 Fe1 C43 68.59(11) . . ?
C41 Fe1 C46 108.61(11) . . ?
C41 Fe1 C50 120.30(11) . . ?
C41 Fe1 C49 154.42(12) . . ?
C42 Fe1 C45 69.06(11) . . ?
C42 Fe1 C47 164.42(11) . . ?
C42 Fe1 C48 153.40(12) . . ?
C42 Fe1 C44 68.09(11) . . ?
C42 Fe1 C43 40.27(11) . . ?
C42 Fe1 C46 126.94(12) . . ?
C42 Fe1 C50 107.83(12) . . ?
C42 Fe1 C49 119.14(12) . . ?
C45 Fe1 C47 108.08(11) . . ?
C45 Fe1 C48 125.53(11) . . ?
C45 Fe1 C44 40.53(10) . . ?
C45 Fe1 C43 68.53(11) . . ?
C45 Fe1 C46 120.98(11) . . ?
C45 Fe1 C50 155.61(11) . . ?
C47 Fe1 C44 120.36(11) . . ?
C47 Fe1 C43 154.32(11) . . ?
C47 Fe1 C46 40.36(11) . . ?
C48 Fe1 C47 40.70(11) . . ?
C48 Fe1 C44 107.32(11) . . ?
C48 Fe1 C43 119.15(12) . . ?
C48 Fe1 C46 68.18(12) . . ?
C43 Fe1 C44 40.45(11) . . ?
C46 Fe1 C44 155.33(11) . . ?
C46 Fe1 C43 163.35(12) . . ?
C50 Fe1 C47 68.07(11) . . ?
C50 Fe1 C48 68.28(12) . . ?
C50 Fe1 C44 162.60(12) . . ?
C50 Fe1 C43 125.64(13) . . ?
C50 Fe1 C46 40.41(12) . . ?
C49 Fe1 C45 162.52(12) . . ?
C49 Fe1 C47 68.26(12) . . ?
C49 Fe1 C48 40.63(12) . . ?
C49 Fe1 C44 125.28(12) . . ?
C49 Fe1 C43 106.92(13) . . ?
C49 Fe1 C46 68.09(12) . . ?
C49 Fe1 C50 40.56(12) . . ?
C6 N4 Co1 113.70(15) . . ?
C10 N4 Co1 128.26(16) . . ?
C10 N4 C6 118.0(2) . . ?
C5 N1 Co1 118.44(16) . . ?
C5 N1 C1 120.4(2) . . ?
C1 N1 Co1 118.94(16) . . ?
C16 N2 Co1 119.23(15) . . ?
C16 N2 C20 119.5(2) . . ?
C20 N2 Co1 120.48(15) . . ?
C11 N3 Co1 114.68(16) . . ?
C15 N3 Co1 126.49(19) . . ?
C15 N3 C11 118.8(2) . . ?
C25 N5 Co1 128.19(17) . . ?
C25 N5 C21 118.8(2) . . ?
C21 N5 Co1 112.79(15) . . ?
C30 N6 Co1 112.19(15) . . ?
C26 N6 Co1 128.57(17) . . ?
C26 N6 C30 118.4(2) . . ?
N1 C5 C6 112.4(2) . . ?
N1 C5 C4 121.2(2) . . ?
C4 C5 C6 126.2(2) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
N4 C6 C5 113.1(2) . . ?
N4 C6 C7 122.1(2) . . ?
C7 C6 C5 124.7(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
N2 C16 C17 121.8(2) . . ?
N2 C16 C30 114.0(2) . . ?
C17 C16 C30 124.2(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
N4 C10 C9 122.8(2) . . ?
N4 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C1 112.9(2) . . ?
N3 C11 C12 122.2(2) . . ?
C12 C11 C1 124.9(2) . . ?
C17 C18 C31 120.7(2) . . ?
C19 C18 C17 117.7(2) . . ?
C19 C18 C31 121.6(2) . . ?
Fe2 C35 H35 126.2 . . ?
C31 C35 Fe2 69.73(13) . . ?
C31 C35 H35 126.0 . . ?
C34 C35 Fe2 69.62(14) . . ?
C34 C35 H35 126.0 . . ?
C34 C35 C31 107.9(2) . . ?
N13 C73 C72 179.7(3) . . ?
N5 C25 H25 118.6 . . ?
N5 C25 C24 122.7(2) . . ?
C24 C25 H25 118.6 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N8 C51 C52 178.3(3) . . ?
N1 C1 C11 111.4(2) . . ?
N1 C1 C2 121.4(2) . . ?
C2 C1 C11 127.1(2) . . ?
C18 C31 Fe2 127.42(16) . . ?
C35 C31 Fe2 69.20(13) . . ?
C35 C31 C18 125.8(2) . . ?
C32 C31 Fe2 69.46(14) . . ?
C32 C31 C18 126.8(2) . . ?
C32 C31 C35 107.4(2) . . ?
C72 C69 C68 121.0(2) . . ?
C72 C69 C70 121.5(2) . . ?
C68 C69 C70 117.5(2) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C41 120.4(2) . . ?
C2 C3 C41 121.4(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C73 C72 C74 116.7(2) . . ?
C69 C72 C73 122.1(2) . . ?
C69 C72 C74 121.2(2) . . ?
Fe2 C33 H33 126.5 . . ?
C34 C33 Fe2 69.51(14) . . ?
C34 C33 H33 125.8 . . ?
C34 C33 C32 108.3(2) . . ?
C32 C33 Fe2 69.71(14) . . ?
C32 C33 H33 125.8 . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(2) . . ?
N6 C30 C16 114.3(2) . . ?
N6 C30 C29 121.8(2) . . ?
C29 C30 C16 123.8(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N5 C21 C20 114.0(2) . . ?
N5 C21 C22 121.7(2) . . ?
C22 C21 C20 124.2(2) . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.1(3) . . ?
C14 C15 H15 118.9 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(3) . . ?
C13 C12 H12 121.0 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C41 Fe1 125.20(18) . . ?
C42 C41 Fe1 69.51(15) . . ?
C42 C41 C3 126.5(2) . . ?
C42 C41 C45 107.3(2) . . ?
C45 C41 Fe1 69.53(14) . . ?
C45 C41 C3 126.2(2) . . ?
N12 C65 C64 178.2(3) . . ?
N2 C20 C19 121.4(2) . . ?
N2 C20 C21 113.7(2) . . ?
C19 C20 C21 124.9(2) . . ?
N14 C74 C72 179.6(3) . . ?
Fe2 C34 H34 126.1 . . ?
C35 C34 Fe2 69.71(14) . . ?
C35 C34 H34 125.8 . . ?
C33 C34 Fe2 69.96(15) . . ?
C33 C34 C35 108.4(2) . . ?
C33 C34 H34 125.8 . . ?
Fe1 C42 H42 125.9 . . ?
C41 C42 Fe1 69.35(15) . . ?
C41 C42 H42 125.7 . . ?
C43 C42 Fe1 70.61(16) . . ?
C43 C42 C41 108.5(2) . . ?
C43 C42 H42 125.7 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(2) . . ?
C28 C27 H27 120.7 . . ?
C64 C66 C67 121.2(2) . . ?
C64 C66 C71 121.6(2) . . ?
C67 C66 C71 117.2(2) . . ?
Fe2 C32 H32 126.3 . . ?
C31 C32 Fe2 69.59(13) . . ?
C31 C32 H32 126.0 . . ?
C33 C32 Fe2 69.65(14) . . ?
C33 C32 C31 107.9(2) . . ?
C33 C32 H32 126.0 . . ?
N9 C61 C60 177.2(3) . . ?
N10 C62 C60 177.9(3) . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.4(2) . . ?
C23 C24 H24 120.8 . . ?
C53 C52 C51 114.9(2) . . ?
C54 C52 C51 120.9(2) . . ?
C54 C52 C53 123.8(2) . . ?
N6 C26 C27 123.1(2) . . ?
N6 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C61 C60 C62 114.7(2) . . ?
C57 C60 C61 121.4(2) . . ?
C57 C60 C62 123.3(2) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C56 C55 C54 121.2(2) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.7(2) . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N7 C53 C52 177.0(3) . . ?
C65 C64 C66 123.1(2) . . ?
C65 C64 C63 116.4(2) . . ?
C63 C64 C66 120.4(3) . . ?
Fe1 C45 H45 125.8 . . ?
C41 C45 Fe1 69.12(15) . . ?
C41 C45 H45 126.2 . . ?
C44 C45 Fe1 70.47(16) . . ?
C44 C45 C41 107.6(2) . . ?
C44 C45 H45 126.2 . . ?
C52 C54 C55 121.6(2) . . ?
C52 C54 C59 121.3(2) . . ?
C55 C54 C59 117.0(2) . . ?
C60 C57 C58 121.6(2) . . ?
C60 C57 C56 121.6(2) . . ?
C58 C57 C56 116.8(2) . . ?
Fe1 C47 H47 126.4 . . ?
C48 C47 Fe1 69.26(16) . . ?
C48 C47 H47 126.1 . . ?
C46 C47 Fe1 69.83(16) . . ?
C46 C47 H47 126.1 . . ?
C46 C47 C48 107.8(2) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(2) . . ?
C68 C67 H67 119.4 . . ?
C66 C71 H71 119.3 . . ?
C70 C71 C66 121.3(2) . . ?
C70 C71 H71 119.3 . . ?
Fe1 C48 H48 126.0 . . ?
C47 C48 Fe1 70.04(15) . . ?
C47 C48 H48 126.1 . . ?
C49 C48 Fe1 69.41(17) . . ?
C49 C48 C47 107.7(2) . . ?
C49 C48 H48 126.1 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(2) . . ?
C59 C58 H58 119.3 . . ?
C69 C68 H68 119.3 . . ?
C67 C68 C69 121.4(2) . . ?
C67 C68 H68 119.3 . . ?
Fe2 C36 H36 125.8 . . ?
C40 C36 Fe2 69.66(16) . . ?
C40 C36 H36 126.0 . . ?
C40 C36 C37 107.9(3) . . ?
C37 C36 Fe2 70.06(16) . . ?
C37 C36 H36 126.0 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.3(2) . . ?
C71 C70 H70 119.3 . . ?
Fe1 C44 H44 127.2 . . ?
C45 C44 Fe1 69.00(15) . . ?
C45 C44 H44 125.8 . . ?
C45 C44 C43 108.4(2) . . ?
C43 C44 Fe1 69.64(17) . . ?
C43 C44 H44 125.8 . . ?
C55 C56 C57 121.7(2) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
Fe2 C40 H40 125.7 . . ?
C36 C40 Fe2 69.84(16) . . ?
C36 C40 H40 125.8 . . ?
C36 C40 C39 108.3(3) . . ?
C39 C40 Fe2 70.18(16) . . ?
C39 C40 H40 125.8 . . ?
Fe1 C43 H43 126.6 . . ?
C42 C43 Fe1 69.12(16) . . ?
C42 C43 C44 108.1(2) . . ?
C42 C43 H43 125.9 . . ?
C44 C43 Fe1 69.90(15) . . ?
C44 C43 H43 125.9 . . ?
C54 C59 H59 119.1 . . ?
C58 C59 C54 121.7(2) . . ?
C58 C59 H59 119.1 . . ?
Fe1 C46 H46 126.5 . . ?
C47 C46 Fe1 69.81(16) . . ?
C47 C46 H46 126.0 . . ?
C50 C46 Fe1 69.31(17) . . ?
C50 C46 C47 108.1(3) . . ?
C50 C46 H46 126.0 . . ?
Fe2 C37 H37 126.3 . . ?
C36 C37 Fe2 69.53(16) . . ?
C36 C37 H37 125.9 . . ?
C36 C37 C38 108.3(3) . . ?
C38 C37 Fe2 69.89(16) . . ?
C38 C37 H37 125.9 . . ?
Fe2 C39 H39 126.3 . . ?
C40 C39 Fe2 69.37(15) . . ?
C40 C39 H39 126.1 . . ?
C40 C39 C38 107.8(3) . . ?
C38 C39 Fe2 69.74(16) . . ?
C38 C39 H39 126.1 . . ?
Fe2 C38 H38 126.0 . . ?
C37 C38 Fe2 69.72(16) . . ?
C37 C38 C39 107.7(3) . . ?
C37 C38 H38 126.1 . . ?
C39 C38 Fe2 69.66(15) . . ?
C39 C38 H38 126.1 . . ?
Fe1 C50 H50 125.8 . . ?
C46 C50 Fe1 70.28(16) . . ?
C46 C50 H50 125.9 . . ?
C49 C50 Fe1 69.53(17) . . ?
C49 C50 C46 108.2(3) . . ?
C49 C50 H50 125.9 . . ?
Fe1 C49 H49 125.8 . . ?
C48 C49 Fe1 69.95(16) . . ?
C48 C49 H49 125.9 . . ?
C50 C49 Fe1 69.91(17) . . ?
C50 C49 C48 108.2(3) . . ?
C50 C49 H49 125.9 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N11 C63 C64 178.4(4) . . ?
N15 C75 C76 179.3(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
