# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sdc95_0m
_database_code_depnum_ccdc_archive 'CCDC 1433794'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(B F4), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B4 Co2 F8 Fe2 N34 O6'
_chemical_formula_weight         1906.38

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5576(4)
_cell_length_b                   14.0743(4)
_cell_length_c                   14.1481(4)
_cell_angle_alpha                115.4550(10)
_cell_angle_beta                 92.8150(10)
_cell_angle_gamma                116.9930(10)
_cell_volume                     2069.57(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      32.06

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;


_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59614
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         32.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14369
_reflns_number_gt                12378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14369
_refine_ls_number_parameters     575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26066(2) 0.17307(2) 0.87544(2) 0.01833(4) Uani 1 1 d . . . . .
Co1 Co 0.65493(2) 0.41029(2) 0.82832(2) 0.01756(4) Uani 1 1 d . . . . .
N1 N 0.49951(9) 0.28715(10) 0.84223(9) 0.02365(19) Uani 1 1 d . . . . .
N2 N 0.64474(10) 0.56595(10) 0.93007(9) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.34004(15) 0.10951(15) 1.03486(13) 0.0450(3) Uani 1 1 d . . . . .
N4 N 0.10793(10) 0.12062(11) 0.90162(10) 0.0275(2) Uani 1 1 d . . . . .
N5 N 0.00934(10) 0.04781(12) 0.81473(12) 0.0352(3) Uani 1 1 d . . . . .
N6 N 0.19489(10) 0.00101(10) 0.75306(9) 0.0250(2) Uani 1 1 d . . . . .
N7 N 0.08652(11) -0.06140(10) 0.68289(10) 0.0311(2) Uani 1 1 d . . . . .
N8 N 0.20654(9) 0.20721(10) 0.76828(9) 0.0238(2) Uani 1 1 d . . . . .
N9 N 0.09831(10) 0.12352(11) 0.69396(10) 0.0308(2) Uani 1 1 d . . . . .
N10 N 0.81842(9) 0.53009(10) 0.81957(8) 0.02343(19) Uani 1 1 d . . . . .
N11 N 1.00645(10) 0.65032(11) 0.84625(10) 0.0264(2) Uani 1 1 d . . . . .
N12 N 0.75376(9) 0.45228(9) 0.97758(8) 0.02006(18) Uani 1 1 d . . . . .
N13 N 0.88949(9) 0.55378(11) 1.13659(8) 0.0237(2) Uani 1 1 d . . . . .
N14 N 0.66397(9) 0.25530(9) 0.72342(8) 0.02071(18) Uani 1 1 d . . . . .
N15 N 0.66325(10) 0.10107(10) 0.58393(9) 0.0241(2) Uani 1 1 d . . . . .
N16 N 0.56532(9) 0.37952(10) 0.68206(8) 0.02203(19) Uani 1 1 d . . . . .
N17 N 0.48500(10) 0.31633(11) 0.50974(9) 0.0261(2) Uani 1 1 d . . . . .
O1 O 1.05977(9) 0.64812(12) 1.04001(9) 0.0375(2) Uani 1 1 d . . . . .
O2 O 0.55383(11) 0.13904(10) 0.43691(8) 0.0382(2) Uani 1 1 d . . . . .
B1 B 0.02030(14) 0.00587(16) 0.69824(15) 0.0352(3) Uani 1 1 d . . . . .
H1 H -0.0684(18) -0.0565(19) 0.6352(17) 0.042 Uiso 1 1 d . U . . .
C1 C 0.41047(10) 0.23732(11) 0.85365(9) 0.0201(2) Uani 1 1 d . . . . .
C2 C 0.67708(10) 0.66301(11) 1.00322(10) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.31289(12) 0.13530(12) 0.97575(11) 0.0267(2) Uani 1 1 d . . . . .
C4 C 0.07550(14) 0.14220(14) 0.99257(14) 0.0345(3) Uani 1 1 d . . . . .
H4 H 0.1269 0.1909 1.0652 0.041 Uiso 1 1 calc R U . . .
C5 C -0.04513(15) 0.08252(17) 0.96489(19) 0.0461(4) Uani 1 1 d . . . . .
H5 H -0.0912 0.0817 1.0134 0.055 Uiso 1 1 calc R U . . .
C6 C -0.08303(14) 0.02528(17) 0.85266(19) 0.0461(4) Uani 1 1 d . . . . .
H6 H -0.1618 -0.0226 0.8088 0.055 Uiso 1 1 calc R U . . .
C7 C 0.23360(13) -0.07622(12) 0.72196(12) 0.0296(3) Uani 1 1 d . . . . .
H7 H 0.3073 -0.0566 0.7570 0.035 Uiso 1 1 calc R U . . .
C8 C 0.15016(16) -0.19000(13) 0.63056(13) 0.0377(3) Uani 1 1 d . . . . .
H8 H 0.1554 -0.2611 0.5919 0.045 Uiso 1 1 calc R U . . .
C9 C 0.05879(15) -0.17663(13) 0.60880(12) 0.0377(3) Uani 1 1 d . . . . .
H9 H -0.0122 -0.2384 0.5511 0.045 Uiso 1 1 calc R U . . .
C10 C 0.25936(13) 0.29458(13) 0.74194(11) 0.0282(2) Uani 1 1 d . . . . .
H10 H 0.3359 0.3649 0.7805 0.034 Uiso 1 1 calc R U . . .
C11 C 0.18585(16) 0.26759(15) 0.64972(13) 0.0375(3) Uani 1 1 d . . . . .
H11 H 0.2018 0.3139 0.6136 0.045 Uiso 1 1 calc R U . . .
C12 C 0.08543(15) 0.15932(15) 0.62246(13) 0.0379(3) Uani 1 1 d . . . . .
H12 H 0.0178 0.1166 0.5628 0.045 Uiso 1 1 calc R U . . .
C13 C 0.83179(13) 0.55182(15) 0.73445(12) 0.0341(3) Uani 1 1 d . . . . .
H13 H 0.7701 0.5202 0.6735 0.041 Uiso 1 1 calc R U . . .
C14 C 0.94685(13) 0.62564(16) 0.74990(13) 0.0361(3) Uani 1 1 d . . . . .
H14 H 0.9793 0.6543 0.7027 0.043 Uiso 1 1 calc R U . . .
C15 C 0.92535(10) 0.59052(11) 0.88681(10) 0.0210(2) Uani 1 1 d . . . . .
C16 C 0.95725(10) 0.59529(12) 0.98986(10) 0.0229(2) Uani 1 1 d . . . . .
C17 C 0.86590(10) 0.53550(11) 1.03226(9) 0.0206(2) Uani 1 1 d . . . . .
C18 C 0.78716(11) 0.47833(13) 1.14584(10) 0.0253(2) Uani 1 1 d . . . . .
H18 H 0.7756 0.4706 1.2085 0.030 Uiso 1 1 calc R U . . .
C19 C 0.70499(11) 0.41634(12) 1.04752(10) 0.0241(2) Uani 1 1 d . . . . .
H19 H 0.6254 0.3568 1.0302 0.029 Uiso 1 1 calc R U . . .
C20 C 1.13029(12) 0.72735(14) 0.89254(14) 0.0318(3) Uani 1 1 d . . . . .
H20 H 1.1635 0.7734 0.9701 0.038 Uiso 1 1 calc R U . . .
C21 C 1.19929(15) 0.73602(19) 0.83028(18) 0.0448(4) Uani 1 1 d . . . . .
H21A H 1.1672 0.6905 0.7526 0.054 Uiso 1 1 calc R U . . .
H21B H 1.2811 0.7878 0.8631 0.054 Uiso 1 1 calc R U . . .
C22 C 0.99783(13) 0.63800(16) 1.22189(12) 0.0366(3) Uani 1 1 d . . . . .
H22 H 1.0564 0.7038 1.2158 0.044 Uiso 1 1 calc R U . . .
C23 C 1.02134(15) 0.62997(19) 1.30820(12) 0.0422(4) Uani 1 1 d . . . . .
H23A H 0.9645 0.5652 1.3166 0.051 Uiso 1 1 calc R U . . .
H23B H 1.0952 0.6889 1.3624 0.051 Uiso 1 1 calc R U . . .
C24 C 0.70359(11) 0.20215(12) 0.76306(10) 0.0256(2) Uani 1 1 d . . . . .
H24 H 0.7278 0.2278 0.8384 0.031 Uiso 1 1 calc R U . . .
C25 C 0.70311(12) 0.10678(13) 0.67813(11) 0.0281(2) Uani 1 1 d . . . . .
H25 H 0.7261 0.0542 0.6832 0.034 Uiso 1 1 calc R U . . .
C26 C 0.63832(10) 0.19290(11) 0.61469(9) 0.0205(2) Uani 1 1 d . . . . .
C27 C 0.57945(11) 0.20780(11) 0.53550(10) 0.0234(2) Uani 1 1 d . . . . .
C28 C 0.54586(10) 0.30117(11) 0.57703(10) 0.0218(2) Uani 1 1 d . . . . .
C29 C 0.46696(13) 0.40774(14) 0.57600(12) 0.0300(3) Uani 1 1 d . . . . .
H29 H 0.4272 0.4386 0.5529 0.036 Uiso 1 1 calc R U . . .
C30 C 0.51714(12) 0.44626(13) 0.68171(11) 0.0277(2) Uani 1 1 d . . . . .
H30 H 0.5184 0.5098 0.7454 0.033 Uiso 1 1 calc R U . . .
C31 C 0.65607(14) 0.01724(14) 0.47700(12) 0.0326(3) Uani 1 1 d . . . . .
H31 H 0.6173 0.0116 0.4153 0.039 Uiso 1 1 calc R U . . .
C32 C 0.70028(18) -0.05231(17) 0.45966(15) 0.0438(4) Uani 1 1 d . . . . .
H32A H 0.7395 -0.0484 0.5200 0.053 Uiso 1 1 calc R U . . .
H32B H 0.6931 -0.1066 0.3868 0.053 Uiso 1 1 calc R U . . .
C33 C 0.45119(15) 0.25715(15) 0.39257(12) 0.0353(3) Uani 1 1 d . . . . .
H33 H 0.4894 0.2178 0.3539 0.042 Uiso 1 1 calc R U . . .
C34 C 0.36956(17) 0.25494(18) 0.33641(14) 0.0461(4) Uani 1 1 d . . . . .
H34A H 0.3303 0.2937 0.3736 0.055 Uiso 1 1 calc R U . . .
H34B H 0.3497 0.2146 0.2586 0.055 Uiso 1 1 calc R U . . .
B2 B 0.7607(2) 0.4801(2) 0.44333(18) 0.0443(4) Uani 1 1 d . . . . .
F2 F 0.73081(14) 0.38110(15) 0.45514(16) 0.0821(5) Uani 1 1 d . . . . .
F1 F 0.7353(2) 0.5555(2) 0.52193(13) 0.1215(9) Uani 1 1 d . . . . .
F4 F 0.87490(16) 0.53882(19) 0.4540(2) 0.1252(9) Uani 1 1 d . . . . .
F3 F 0.69905(19) 0.44653(18) 0.34266(12) 0.0950(6) Uani 1 1 d . . . . .
C35 C 0.5393(2) 0.0097(3) 0.8595(2) 0.0625(6) Uani 1 1 d . . . . .
H35A H 0.5321 0.0578 0.9305 0.094 Uiso 1 1 calc R U . . .
H35B H 0.4839 -0.0787 0.8299 0.094 Uiso 1 1 calc R U . . .
H35C H 0.5226 0.0340 0.8083 0.094 Uiso 1 1 calc R U . . .
O7 O 0.65269(13) 0.03286(16) 0.87382(15) 0.0596(4) Uani 1 1 d . . . . .
H7A H 0.661(3) -0.003(3) 0.906(3) 0.089 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.9150(12) 2_667 ?
Fe1 C1 1.9163(12) . ?
Fe1 C3 1.9209(14) . ?
Fe1 N4 1.9730(11) . ?
Fe1 N8 1.9760(11) . ?
Fe1 N6 1.9853(11) . ?
Co1 N16 2.1097(10) . ?
Co1 N14 2.1105(10) . ?
Co1 N2 2.1153(11) . ?
Co1 N1 2.1216(11) . ?
Co1 N12 2.1295(10) . ?
Co1 N10 2.1414(11) . ?
N1 C1 1.1503(16) . ?
N2 C2 1.1515(16) . ?
N3 C3 1.1483(19) . ?
N4 C4 1.3350(19) . ?
N4 N5 1.3639(17) . ?
N5 C6 1.345(2) . ?
N5 B1 1.534(2) . ?
N6 C7 1.3343(17) . ?
N6 N7 1.3606(16) . ?
N7 C9 1.3479(19) . ?
N7 B1 1.537(2) . ?
N8 C10 1.3358(17) . ?
N8 N9 1.3642(15) . ?
N9 C12 1.345(2) . ?
N9 B1 1.538(2) . ?
N10 C15 1.3340(15) . ?
N10 C13 1.3654(16) . ?
N11 C14 1.3645(18) . ?
N11 C15 1.3725(15) . ?
N11 C20 1.4327(18) . ?
N12 C17 1.3307(15) . ?
N12 C19 1.3649(15) . ?
N13 C18 1.3673(17) . ?
N13 C17 1.3783(15) . ?
N13 C22 1.4264(17) . ?
N14 C26 1.3295(15) . ?
N14 C24 1.3631(16) . ?
N15 C25 1.3683(17) . ?
N15 C26 1.3790(16) . ?
N15 C31 1.4273(17) . ?
N16 C28 1.3352(15) . ?
N16 C30 1.3674(17) . ?
N17 C29 1.3658(19) . ?
N17 C28 1.3747(16) . ?
N17 C33 1.4296(17) . ?
O1 C16 1.2246(15) . ?
O2 C27 1.2206(15) . ?
B1 H1 1.13(2) . ?
C2 Fe1 1.9150(12) 2_667 ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.364(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.4644(17) . ?
C16 C17 1.4706(17) . ?
C18 C19 1.3636(17) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.317(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9500 . ?
C21 H21B 0.9500 . ?
C22 C23 1.311(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C24 C25 1.3603(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.4840(17) . ?
C27 C28 1.4783(18) . ?
C29 C30 1.3645(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.311(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
C33 C34 1.311(2) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
B2 F4 1.346(3) . ?
B2 F2 1.352(3) . ?
B2 F1 1.355(3) . ?
B2 F3 1.377(3) . ?
C35 O7 1.403(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O7 H7A 0.86(3) . ?

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
C2 Fe1 C1 85.65(5) 2_667 . ?
C2 Fe1 C3 87.88(5) 2_667 . ?
C1 Fe1 C3 90.52(5) . . ?
C2 Fe1 N4 90.42(5) 2_667 . ?
C1 Fe1 N4 175.15(5) . . ?
C3 Fe1 N4 92.18(6) . . ?
C2 Fe1 N8 93.88(5) 2_667 . ?
C1 Fe1 N8 89.05(5) . . ?
C3 Fe1 N8 178.16(5) . . ?
N4 Fe1 N8 88.38(5) . . ?
C2 Fe1 N6 178.09(5) 2_667 . ?
C1 Fe1 N6 95.39(5) . . ?
C3 Fe1 N6 90.52(5) . . ?
N4 Fe1 N6 88.62(5) . . ?
N8 Fe1 N6 87.74(5) . . ?
N16 Co1 N14 84.90(4) . . ?
N16 Co1 N2 93.73(4) . . ?
N14 Co1 N2 178.58(4) . . ?
N16 Co1 N1 92.22(4) . . ?
N14 Co1 N1 87.90(4) . . ?
N2 Co1 N1 92.54(4) . . ?
N16 Co1 N12 176.39(4) . . ?
N14 Co1 N12 96.69(4) . . ?
N2 Co1 N12 84.65(4) . . ?
N1 Co1 N12 91.07(4) . . ?
N16 Co1 N10 91.36(4) . . ?
N14 Co1 N10 90.00(4) . . ?
N2 Co1 N10 89.66(4) . . ?
N1 Co1 N10 175.67(4) . . ?
N12 Co1 N10 85.42(4) . . ?
C1 N1 Co1 167.08(10) . . ?
C2 N2 Co1 156.17(10) . . ?
C4 N4 N5 107.27(12) . . ?
C4 N4 Fe1 133.10(11) . . ?
N5 N4 Fe1 119.63(10) . . ?
C6 N5 N4 108.85(15) . . ?
C6 N5 B1 132.40(14) . . ?
N4 N5 B1 118.74(12) . . ?
C7 N6 N7 107.01(11) . . ?
C7 N6 Fe1 133.45(10) . . ?
N7 N6 Fe1 119.51(9) . . ?
C9 N7 N6 109.25(13) . . ?
C9 N7 B1 132.10(13) . . ?
N6 N7 B1 118.65(11) . . ?
C10 N8 N9 106.85(11) . . ?
C10 N8 Fe1 133.05(9) . . ?
N9 N8 Fe1 119.69(9) . . ?
C12 N9 N8 109.17(12) . . ?
C12 N9 B1 132.04(13) . . ?
N8 N9 B1 118.53(11) . . ?
C15 N10 C13 105.99(11) . . ?
C15 N10 Co1 129.72(8) . . ?
C13 N10 Co1 124.15(9) . . ?
C14 N11 C15 106.82(11) . . ?
C14 N11 C20 123.97(12) . . ?
C15 N11 C20 129.20(12) . . ?
C17 N12 C19 106.32(10) . . ?
C17 N12 Co1 128.78(8) . . ?
C19 N12 Co1 123.42(8) . . ?
C18 N13 C17 106.97(10) . . ?
C18 N13 C22 125.31(11) . . ?
C17 N13 C22 127.68(12) . . ?
C26 N14 C24 106.99(10) . . ?
C26 N14 Co1 131.03(8) . . ?
C24 N14 Co1 121.96(8) . . ?
C25 N15 C26 106.89(10) . . ?
C25 N15 C31 124.15(12) . . ?
C26 N15 C31 128.90(12) . . ?
C28 N16 C30 106.58(10) . . ?
C28 N16 Co1 130.79(9) . . ?
C30 N16 Co1 122.61(8) . . ?
C29 N17 C28 107.24(11) . . ?
C29 N17 C33 123.75(12) . . ?
C28 N17 C33 128.88(12) . . ?
N5 B1 N7 107.34(13) . . ?
N5 B1 N9 107.12(13) . . ?
N7 B1 N9 106.75(13) . . ?
N5 B1 H1 110.6(11) . . ?
N7 B1 H1 111.3(11) . . ?
N9 B1 H1 113.4(11) . . ?
N1 C1 Fe1 172.21(11) . . ?
N2 C2 Fe1 176.86(11) . 2_667 ?
N3 C3 Fe1 177.53(14) . . ?
N4 C4 C5 109.74(16) . . ?
N4 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
C6 C5 C4 105.14(15) . . ?
C6 C5 H5 127.4 . . ?
C4 C5 H5 127.4 . . ?
N5 C6 C5 108.99(15) . . ?
N5 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
N6 C7 C8 110.14(14) . . ?
N6 C7 H7 124.9 . . ?
C8 C7 H7 124.9 . . ?
C9 C8 C7 104.84(13) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N7 C9 C8 108.76(13) . . ?
N7 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N8 C10 C11 110.15(13) . . ?
N8 C10 H10 124.9 . . ?
C11 C10 H10 124.9 . . ?
C12 C11 C10 104.88(13) . . ?
C12 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
N9 C12 C11 108.94(13) . . ?
N9 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C14 C13 N10 109.92(12) . . ?
C14 C13 H13 125.0 . . ?
N10 C13 H13 125.0 . . ?
C13 C14 N11 106.79(12) . . ?
C13 C14 H14 126.6 . . ?
N11 C14 H14 126.6 . . ?
N10 C15 N11 110.48(11) . . ?
N10 C15 C16 127.00(11) . . ?
N11 C15 C16 122.52(11) . . ?
O1 C16 C15 119.98(11) . . ?
O1 C16 C17 120.18(11) . . ?
C15 C16 C17 119.83(10) . . ?
N12 C17 N13 110.12(10) . . ?
N12 C17 C16 127.28(10) . . ?
N13 C17 C16 122.45(11) . . ?
C19 C18 N13 106.52(11) . . ?
C19 C18 H18 126.7 . . ?
N13 C18 H18 126.7 . . ?
C18 C19 N12 110.06(11) . . ?
C18 C19 H19 125.0 . . ?
N12 C19 H19 125.0 . . ?
C21 C20 N11 121.69(16) . . ?
C21 C20 H20 119.2 . . ?
N11 C20 H20 119.2 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C23 C22 N13 123.84(16) . . ?
C23 C22 H22 118.1 . . ?
N13 C22 H22 118.1 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C25 C24 N14 109.55(11) . . ?
C25 C24 H24 125.2 . . ?
N14 C24 H24 125.2 . . ?
C24 C25 N15 106.89(11) . . ?
C24 C25 H25 126.6 . . ?
N15 C25 H25 126.6 . . ?
N14 C26 N15 109.66(11) . . ?
N14 C26 C27 126.31(11) . . ?
N15 C26 C27 123.69(11) . . ?
O2 C27 C28 120.47(12) . . ?
O2 C27 C26 119.99(12) . . ?
C28 C27 C26 119.43(10) . . ?
N16 C28 N17 109.81(11) . . ?
N16 C28 C27 126.74(11) . . ?
N17 C28 C27 123.42(11) . . ?
C30 C29 N17 106.76(12) . . ?
C30 C29 H29 126.6 . . ?
N17 C29 H29 126.6 . . ?
C29 C30 N16 109.61(12) . . ?
C29 C30 H30 125.2 . . ?
N16 C30 H30 125.2 . . ?
C32 C31 N15 123.32(15) . . ?
C32 C31 H31 118.3 . . ?
N15 C31 H31 118.3 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
C34 C33 N17 122.64(16) . . ?
C34 C33 H33 118.7 . . ?
N17 C33 H33 118.7 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
F4 B2 F2 109.3(2) . . ?
F4 B2 F1 110.9(2) . . ?
F2 B2 F1 107.87(19) . . ?
F4 B2 F3 108.9(2) . . ?
F2 B2 F3 111.99(19) . . ?
F1 B2 F3 107.9(2) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 O7 H7A 109(2) . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1433795'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H60 B2 Co2 Fe2 N34 O4, 4(B F4), C H4 O, 7.5(H2 O)'
_chemical_formula_sum            'C69 H79 B4 Co2 F8 Fe2 N34 O12.50'
_chemical_formula_weight         2009.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0458(3)
_cell_length_b                   17.5052(4)
_cell_length_c                   19.0698(5)
_cell_angle_alpha                85.0580(10)
_cell_angle_beta                 78.2870(10)
_cell_angle_gamma                84.8430(10)
_cell_volume                     4886.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6882
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.21

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2058
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72381
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17946
_reflns_number_gt                10402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
A SQEEZE procedure was tested for this crystal structure. It slightly improved 
the R-factors but did not significantly contribute to further interpretation 
of the structure. We thus kept the model with disordered solvent molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1048P)²+0.2584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17946
_refine_ls_number_parameters     1283
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17624(4) -0.09054(4) 0.57599(4) 0.03003(19) Uani 1 1 d . . . . .
Co1 Co 0.05813(4) 0.17420(4) 0.53674(4) 0.02875(18) Uani 1 1 d . . . . .
N1 N 0.0920(3) 0.0711(2) 0.5625(2) 0.0330(10) Uani 1 1 d . . . . .
N2 N 0.0288(3) -0.1442(2) 0.5114(2) 0.0321(10) Uani 1 1 d . . . . .
N3 N 0.0693(4) -0.1209(4) 0.7276(3) 0.0738(18) Uani 1 1 d . . . . .
N4 N 0.4841(3) 0.5186(2) 0.1304(2) 0.0336(10) Uani 1 1 d . . . . .
N5 N 0.6318(3) 0.5586(2) -0.0787(2) 0.0333(10) Uani 1 1 d . . . . .
N6 N 0.5969(5) 0.7439(4) 0.0762(4) 0.092(2) Uani 1 1 d . . . . .
N7 N 0.2803(3) -0.0523(2) 0.6110(3) 0.0395(11) Uani 1 1 d . . . . .
N8 N 0.3669(3) -0.0729(3) 0.5781(3) 0.0476(13) Uani 1 1 d . . . . .
N9 N 0.2452(3) -0.0719(2) 0.4759(2) 0.0371(11) Uani 1 1 d . . . . .
N10 N 0.3356(3) -0.0918(3) 0.4585(3) 0.0469(13) Uani 1 1 d . . . . .
N11 N 0.2432(3) -0.1946(2) 0.5758(2) 0.0361(11) Uani 1 1 d . . . . .
N12 N 0.3343(3) -0.2013(2) 0.5491(3) 0.0431(12) Uani 1 1 d . . . . .
N13 N 0.1479(3) 0.2053(2) 0.5854(2) 0.0343(10) Uani 1 1 d . . . . .
N14 N 0.2762(3) 0.2086(2) 0.6226(3) 0.0401(11) Uani 1 1 d . . . . .
N15 N 0.1491(3) 0.1660(2) 0.4499(2) 0.0296(10) Uani 1 1 d . . . . .
N16 N 0.2810(3) 0.1480(2) 0.3765(2) 0.0361(11) Uani 1 1 d . . . . .
N17 N 0.0234(3) 0.2794(2) 0.5097(2) 0.0302(10) Uani 1 1 d . . . . .
N18 N -0.0638(3) 0.3837(2) 0.4894(3) 0.0392(11) Uani 1 1 d . . . . .
N19 N -0.0362(3) 0.1772(2) 0.6216(2) 0.0328(10) Uani 1 1 d . . . . .
B1 B 0.3827(4) -0.1292(4) 0.5194(5) 0.056(2) Uani 1 1 d . . . . .
H1 H 0.4491 -0.1417 0.5013 0.067 Uiso 1 1 calc R U . . .
O1 O 0.3610(2) 0.1169(2) 0.5027(2) 0.0520(11) Uani 1 1 d . . . . .
O2 O -0.2155(2) 0.3082(2) 0.5764(2) 0.0510(11) Uani 1 1 d . . . . .
C1 C 0.1231(3) 0.0090(3) 0.5696(3) 0.0295(11) Uani 1 1 d . . . . .
C2 C 0.0846(3) -0.1250(3) 0.5384(3) 0.0278(11) Uani 1 1 d . . . . .
C3 C 0.1107(4) -0.1099(3) 0.6704(4) 0.0431(14) Uani 1 1 d . . . . .
C4 C 0.5543(3) 0.5426(3) 0.1082(3) 0.0310(12) Uani 1 1 d . . . . .
C5 C 0.6439(3) 0.5688(3) -0.0225(3) 0.0321(12) Uani 1 1 d . . . . .
C6 C 0.6227(4) 0.6802(4) 0.0725(3) 0.0499(15) Uani 1 1 d . . . . .
C7 C 0.2855(4) -0.0077(3) 0.6620(4) 0.0489(16) Uani 1 1 d . . . . .
H7 H 0.2348 0.0146 0.6938 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3762(5) 0.0020(4) 0.6622(4) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.3992 0.0312 0.6934 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4242(4) -0.0389(4) 0.6085(4) 0.0613(19) Uani 1 1 d . . . . .
H9 H 0.4887 -0.0430 0.5945 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2206(4) -0.0426(3) 0.4153(3) 0.0431(14) Uani 1 1 d . . . . .
H10 H 0.1605 -0.0234 0.4114 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2949(5) -0.0440(3) 0.3586(4) 0.0604(19) Uani 1 1 d . . . . .
H11 H 0.2957 -0.0272 0.3098 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3655(5) -0.0744(4) 0.3881(4) 0.0615(19) Uani 1 1 d . . . . .
H12 H 0.4266 -0.0822 0.3631 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2190(4) -0.2656(3) 0.5976(3) 0.0434(14) Uani 1 1 d . . . . .
H13 H 0.1586 -0.2781 0.6181 0.052 Uiso 1 1 calc R U . . .
C14 C 0.2942(4) -0.3192(3) 0.5862(4) 0.0565(18) Uani 1 1 d . . . . .
H14 H 0.2959 -0.3733 0.5970 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3648(4) -0.2754(3) 0.5560(4) 0.0541(17) Uani 1 1 d . . . . .
H15 H 0.4264 -0.2947 0.5420 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1304(4) 0.2417(3) 0.6482(3) 0.0463(15) Uani 1 1 d . . . . .
H16 H 0.0726 0.2620 0.6721 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2102(4) 0.2437(3) 0.6700(3) 0.0508(16) Uani 1 1 d . . . . .
H17 H 0.2182 0.2662 0.7117 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3714(4) 0.2026(3) 0.6246(4) 0.0477(15) Uani 1 1 d . . . . .
H18 H 0.4137 0.1909 0.5820 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4026(5) 0.2124(4) 0.6815(4) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.3618 0.2242 0.7247 0.079 Uiso 1 1 calc R U . . .
H19B H 0.4664 0.2078 0.6799 0.079 Uiso 1 1 calc R U . . .
C20 C 0.2363(3) 0.1859(3) 0.5712(3) 0.0336(12) Uani 1 1 d . . . . .
C21 C 0.2852(3) 0.1485(3) 0.5064(3) 0.0388(13) Uani 1 1 d . . . . .
C22 C 0.2389(3) 0.1547(3) 0.4454(3) 0.0322(12) Uani 1 1 d . . . . .
C23 C 0.3767(4) 0.1452(3) 0.3486(3) 0.0454(15) Uani 1 1 d . . . . .
H23 H 0.4156 0.1615 0.3770 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4123(4) 0.1215(4) 0.2863(4) 0.0647(19) Uani 1 1 d . . . . .
H24A H 0.3745 0.1049 0.2571 0.078 Uiso 1 1 calc R U . . .
H24B H 0.4762 0.1204 0.2695 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2159(4) 0.1527(3) 0.3359(3) 0.0415(14) Uani 1 1 d . . . . .
H25 H 0.2255 0.1495 0.2854 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1344(3) 0.1630(3) 0.3815(3) 0.0359(13) Uani 1 1 d . . . . .
H26 H 0.0766 0.1674 0.3682 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0763(3) 0.3302(3) 0.4650(3) 0.0349(12) Uani 1 1 d . . . . .
H27 H 0.1395 0.3218 0.4458 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0222(4) 0.3953(3) 0.4529(3) 0.0429(14) Uani 1 1 d . . . . .
H28 H 0.0412 0.4402 0.4243 0.051 Uiso 1 1 calc R U . . .
C29 C -0.1387(4) 0.4402(3) 0.4955(4) 0.0517(17) Uani 1 1 d . . . . .
H29 H -0.1827 0.4405 0.5390 0.062 Uiso 1 1 calc R U . . .
C30 C -0.1488(5) 0.4909(4) 0.4439(4) 0.071(2) Uani 1 1 d . . . . .
H30A H -0.1055 0.4914 0.4001 0.085 Uiso 1 1 calc R U . . .
H30B H -0.1997 0.5278 0.4497 0.085 Uiso 1 1 calc R U . . .
C31 C -0.0606(3) 0.3132(3) 0.5249(3) 0.0323(12) Uani 1 1 d . . . . .
C32 C -0.1383(4) 0.2809(3) 0.5750(3) 0.0379(13) Uani 1 1 d . . . . .
C33 C -0.1158(3) 0.2188(3) 0.6262(3) 0.0325(12) Uani 1 1 d . . . . .
C34 C -0.2632(4) 0.2273(4) 0.7147(4) 0.0563(17) Uani 1 1 d . . . . .
H34 H -0.2809 0.2772 0.6961 0.068 Uiso 1 1 calc R U . . .
C35 C -0.3215(5) 0.1932(4) 0.7624(4) 0.072(2) Uani 1 1 d . . . . .
H35A H -0.3061 0.1433 0.7822 0.087 Uiso 1 1 calc R U . . .
H35B H -0.3802 0.2178 0.7781 0.087 Uiso 1 1 calc R U . . .
C36 C -0.1280(4) 0.1386(3) 0.7225(4) 0.0544(17) Uani 1 1 d . . . . .
H36 H -0.1506 0.1119 0.7671 0.065 Uiso 1 1 calc R U . . .
C37 C -0.0438(4) 0.1273(3) 0.6807(3) 0.0477(15) Uani 1 1 d . . . . .
H37 H 0.0026 0.0903 0.6913 0.057 Uiso 1 1 calc R U . . .
Fe2 Fe 0.66813(5) 0.57601(4) 0.06908(4) 0.03095(19) Uani 1 1 d . . . . .
Co2 Co 0.37611(4) 0.47131(4) 0.16863(4) 0.02852(18) Uani 1 1 d . . . . .
B2 B 0.8480(4) 0.5077(4) 0.1120(4) 0.0458(17) Uani 1 1 d . . . . .
H2 H 0.9061 0.4857 0.1259 0.055 Uiso 1 1 calc R U . . .
N20 N -0.1738(3) 0.1960(2) 0.6875(3) 0.0419(11) Uani 1 1 d . . . . .
N21 N 0.7016(3) 0.5771(3) 0.1652(2) 0.0357(10) Uani 1 1 d . . . . .
N22 N 0.7843(3) 0.5459(3) 0.1755(2) 0.0391(11) Uani 1 1 d . . . . .
N23 N 0.7939(3) 0.6056(3) 0.0261(2) 0.0350(10) Uani 1 1 d . . . . .
N24 N 0.8663(3) 0.5689(3) 0.0502(2) 0.0372(11) Uani 1 1 d . . . . .
N25 N 0.7176(3) 0.4666(2) 0.0685(2) 0.0331(10) Uani 1 1 d . . . . .
N26 N 0.7976(3) 0.4452(3) 0.0899(2) 0.0395(11) Uani 1 1 d . . . . .
N27 N 0.3837(3) 0.5029(2) 0.2614(2) 0.0325(10) Uani 1 1 d . . . . .
N28 N 0.4479(3) 0.5300(2) 0.3490(2) 0.0313(10) Uani 1 1 d . . . . .
N29 N 0.4502(3) 0.3784(2) 0.1852(2) 0.0309(10) Uani 1 1 d . . . . .
N30 N 0.5607(3) 0.3010(2) 0.2167(2) 0.0389(11) Uani 1 1 d . . . . .
N31 N 0.3066(3) 0.5653(2) 0.1473(2) 0.0319(10) Uani 1 1 d . . . . .
N32 N 0.1970(3) 0.6447(2) 0.1173(2) 0.0345(10) Uani 1 1 d . . . . .
N33 N 0.2655(3) 0.4237(2) 0.2089(2) 0.0288(9) Uani 1 1 d . . . . .
N34 N 0.1255(3) 0.3903(2) 0.2236(2) 0.0336(10) Uani 1 1 d . . . . .
O3 O 0.6029(2) 0.4273(2) 0.2921(2) 0.0451(10) Uani 1 1 d . . . . .
O4 O 0.1010(2) 0.5098(2) 0.1099(2) 0.0412(9) Uani 1 1 d . . . . .
C38 C 0.6602(4) 0.6034(3) 0.2278(3) 0.0423(14) Uani 1 1 d . . . . .
H38 H 0.6007 0.6284 0.2366 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7149(4) 0.5897(4) 0.2789(3) 0.0515(16) Uani 1 1 d . . . . .
H39 H 0.7013 0.6026 0.3275 0.062 Uiso 1 1 calc R U . . .
C40 C 0.7933(4) 0.5533(4) 0.2427(3) 0.0530(16) Uani 1 1 d . . . . .
H40 H 0.8454 0.5361 0.2624 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8277(4) 0.6573(3) -0.0259(3) 0.0451(14) Uani 1 1 d . . . . .
H41 H 0.7921 0.6908 -0.0531 0.054 Uiso 1 1 calc R U . . .
C42 C 0.9219(4) 0.6555(4) -0.0348(3) 0.0503(16) Uani 1 1 d . . . . .
H42 H 0.9623 0.6867 -0.0675 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9434(4) 0.5983(4) 0.0142(3) 0.0466(15) Uani 1 1 d . . . . .
H43 H 1.0030 0.5821 0.0215 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6843(4) 0.4027(3) 0.0562(3) 0.0415(14) Uani 1 1 d . . . . .
H44 H 0.6285 0.4007 0.0406 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7416(4) 0.3393(4) 0.0690(3) 0.0547(16) Uani 1 1 d . . . . .
H45 H 0.7337 0.2870 0.0638 0.066 Uiso 1 1 calc R U . . .
C46 C 0.8116(4) 0.3678(3) 0.0906(3) 0.0516(16) Uani 1 1 d . . . . .
H46 H 0.8623 0.3382 0.1040 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4579(4) 0.3117(3) 0.1499(3) 0.0416(14) Uani 1 1 d . . . . .
H47 H 0.4214 0.3011 0.1172 0.050 Uiso 1 1 calc R U . . .
C48 C 0.5251(4) 0.2645(3) 0.1692(3) 0.0440(14) Uani 1 1 d . . . . .
H48 H 0.5446 0.2148 0.1529 0.053 Uiso 1 1 calc R U . . .
C49 C 0.6313(4) 0.2690(3) 0.2537(4) 0.0561(18) Uani 1 1 d . . . . .
H49 H 0.6508 0.3005 0.2850 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6695(4) 0.2013(3) 0.2473(4) 0.064(2) Uani 1 1 d . . . . .
H50A H 0.6517 0.1683 0.2165 0.077 Uiso 1 1 calc R U . . .
H50B H 0.7159 0.1839 0.2734 0.077 Uiso 1 1 calc R U . . .
C51 C 0.5145(3) 0.3713(3) 0.2246(3) 0.0329(12) Uani 1 1 d . . . . .
C52 C 0.5318(3) 0.4286(3) 0.2703(3) 0.0324(12) Uani 1 1 d . . . . .
C53 C 0.4565(3) 0.4867(3) 0.2916(3) 0.0308(12) Uani 1 1 d . . . . .
C54 C 0.5091(4) 0.5283(4) 0.3972(3) 0.0467(15) Uani 1 1 d . . . . .
H54 H 0.5452 0.4823 0.4053 0.056 Uiso 1 1 calc R U . . .
C55 C 0.5165(5) 0.5887(4) 0.4304(4) 0.0647(19) Uani 1 1 d . . . . .
H55A H 0.4807 0.6350 0.4226 0.078 Uiso 1 1 calc R U . . .
H55B H 0.5578 0.5864 0.4623 0.078 Uiso 1 1 calc R U . . .
C56 C 0.3663(3) 0.5726(3) 0.3548(3) 0.0374(13) Uani 1 1 d . . . . .
H56 H 0.3417 0.6076 0.3904 0.045 Uiso 1 1 calc R U . . .
C57 C 0.3270(3) 0.5560(3) 0.3008(3) 0.0366(13) Uani 1 1 d . . . . .
H57 H 0.2698 0.5775 0.2917 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3362(4) 0.6379(3) 0.1350(3) 0.0408(14) Uani 1 1 d . . . . .
H58 H 0.3945 0.6516 0.1392 0.049 Uiso 1 1 calc R U . . .
C59 C 0.2695(4) 0.6866(3) 0.1160(3) 0.0434(14) Uani 1 1 d . . . . .
H59 H 0.2723 0.7403 0.1039 0.052 Uiso 1 1 calc R U . . .
C60 C 0.1090(4) 0.6762(3) 0.1067(3) 0.0462(15) Uani 1 1 d . . . . .
H60 H 0.0595 0.6445 0.1208 0.055 Uiso 1 1 calc R U . . .
C61 C 0.0928(5) 0.7436(4) 0.0800(5) 0.079(2) Uani 1 1 d . . . . .
H61A H 0.1406 0.7769 0.0654 0.095 Uiso 1 1 calc R U . . .
H61B H 0.0327 0.7608 0.0746 0.095 Uiso 1 1 calc R U . . .
C62 C 0.2218(3) 0.5719(3) 0.1365(3) 0.0285(11) Uani 1 1 d . . . . .
C63 C 0.1646(3) 0.5069(3) 0.1413(3) 0.0306(12) Uani 1 1 d . . . . .
C64 C 0.1854(3) 0.4406(3) 0.1895(3) 0.0283(11) Uani 1 1 d . . . . .
C65 C 0.0305(4) 0.3928(3) 0.2225(3) 0.0443(14) Uani 1 1 d . . . . .
H65 H 0.0036 0.4377 0.2012 0.053 Uiso 1 1 calc R U . . .
C66 C -0.0213(5) 0.3374(4) 0.2488(4) 0.077(2) Uani 1 1 d . . . . .
H66A H 0.0036 0.2918 0.2705 0.092 Uiso 1 1 calc R U . . .
H66B H -0.0840 0.3427 0.2463 0.092 Uiso 1 1 calc R U . . .
C67 C 0.1696(4) 0.3412(3) 0.2684(3) 0.0434(14) Uani 1 1 d . . . . .
H67 H 0.1442 0.3004 0.3000 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2551(4) 0.3621(3) 0.2588(3) 0.0393(13) Uani 1 1 d . . . . .
H68 H 0.3010 0.3381 0.2826 0.047 Uiso 1 1 calc R U . . .
B3 B 0.3567(5) 0.3410(4) 0.4340(4) 0.0535(18) Uani 1 1 d . U . . .
F1A F 0.4239(11) 0.3372(10) 0.3662(7) 0.075(4) Uani 0.5 1 d . . P A 1
F2A F 0.3925(6) 0.2881(5) 0.4808(5) 0.064(3) Uani 0.5 1 d . U P A 1
F3A F 0.3404(11) 0.4077(7) 0.4563(9) 0.091(5) Uani 0.5 1 d . U P A 1
F4A F 0.2945(13) 0.3097(12) 0.4136(13) 0.136(9) Uani 0.5 1 d . . P A 1
F1B F 0.4351(12) 0.3506(12) 0.4014(9) 0.103(6) Uani 0.5 1 d . . P A 2
F2B F 0.3420(14) 0.3230(10) 0.5047(7) 0.174(7) Uani 0.5 1 d . U P A 2
F3B F 0.3210(11) 0.4210(8) 0.4350(9) 0.121(7) Uani 0.5 1 d . U P A 2
F4B F 0.2880(9) 0.3071(7) 0.4104(6) 0.048(3) Uiso 0.5 1 d . . P A 2
B4 B -0.0607(4) 0.4117(4) 0.6917(4) 0.0437(17) Uani 1 1 d . . . . .
F5 F -0.0013(3) 0.3922(3) 0.6319(2) 0.0960(15) Uani 1 1 d . . . . .
F6 F -0.1216(3) 0.3565(2) 0.7145(2) 0.0861(13) Uani 1 1 d . . . . .
F7 F -0.0186(3) 0.4257(3) 0.7447(2) 0.0954(15) Uani 1 1 d . . . . .
F8 F -0.1098(3) 0.4790(2) 0.6733(3) 0.0881(14) Uani 1 1 d . . . . .
O5 O 0.7378(8) 0.7978(6) 0.1485(6) 0.202(4) Uani 1 1 d . . . . .
C69 C 0.8233(8) 0.7586(7) 0.1292(7) 0.135(4) Uani 1 1 d . . . . .
O1W O 0.483(3) 0.864(3) 0.0347(18) 0.360(17) Uani 0.5 1 d . U P B 1
O2W O 0.3166(15) 0.8560(8) 0.0187(14) 0.216(11) Uani 0.5 1 d . . P C 1
O3W O 0.2638(11) 1.0036(9) 0.1754(8) 0.151(6) Uani 0.5 1 d . U P D 1
O4W O 0.1182(8) 1.1267(9) 0.2107(7) 0.109(4) Uani 0.5 1 d . U P E 1
O5W O 0.498(2) 0.9499(18) 0.1623(17) 0.35(2) Uani 0.5 1 d . . P F 1
O6W O 0.6054(11) 1.0827(7) 0.1257(9) 0.156(6) Uani 0.5 1 d . . P G 1
O7W O 0.7526(12) 0.9586(9) 0.1496(11) 0.176(7) Uani 0.5 1 d . . P H 1
O8W O 0.9226(13) 0.9722(7) 0.1970(9) 0.160(7) Uani 0.5 1 d . . P I 1
O15W O -0.0853(13) 1.1703(7) 0.1192(6) 0.172(8) Uani 0.5 1 d . U P J 1
O9W O 0.454(3) 0.853(3) 0.079(2) 0.380(19) Uani 0.5 1 d . U P K 2
O10W O 0.2204(15) 0.9124(15) 0.0955(11) 0.240(13) Uani 0.5 1 d . U P L 2
O11W O 0.250(2) 1.1151(18) 0.1637(10) 0.260(10) Uani 0.5 1 d . U P M 2
O12W O 0.1193(18) 1.1708(12) 0.1560(12) 0.214(9) Uani 0.5 1 d . U P N 2
O13W O 1.038(2) 0.9617(15) 0.0835(15) 0.290(15) Uani 0.5 1 d . U P O 2
O14W O 1.058(3) 1.116(2) 0.0326(16) 0.42(3) Uani 0.5 1 d . U P P 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.845(5) . ?
Fe1 C1 1.856(5) . ?
Fe1 C3 1.887(7) . ?
Fe1 N9 1.994(5) . ?
Fe1 N11 2.000(4) . ?
Fe1 N7 2.007(4) . ?
Co1 N2 1.877(4) 2_556 ?
Co1 N1 1.882(4) . ?
Co1 N17 1.924(4) . ?
Co1 N19 1.925(4) . ?
Co1 N13 1.926(4) . ?
Co1 N15 1.929(4) . ?
N1 C1 1.153(6) . ?
N2 C2 1.158(6) . ?
N2 Co1 1.877(4) 2_556 ?
N3 C3 1.150(7) . ?
N4 C4 1.156(6) . ?
N4 Co2 1.875(4) . ?
N5 C5 1.155(6) . ?
N5 Co2 1.864(5) 2_665 ?
N6 C6 1.150(8) . ?
N7 C7 1.318(7) . ?
N7 N8 1.359(6) . ?
N8 C9 1.337(7) . ?
N8 B1 1.523(9) . ?
N9 C10 1.332(7) . ?
N9 N10 1.354(6) . ?
N10 C12 1.343(8) . ?
N10 B1 1.549(9) . ?
N11 C13 1.336(7) . ?
N11 N12 1.360(6) . ?
N12 C15 1.342(6) . ?
N12 B1 1.521(8) . ?
N13 C20 1.321(6) . ?
N13 C16 1.373(7) . ?
N14 C17 1.342(7) . ?
N14 C20 1.352(6) . ?
N14 C18 1.434(6) . ?
N15 C22 1.333(6) . ?
N15 C26 1.374(7) . ?
N16 C22 1.348(7) . ?
N16 C25 1.361(7) . ?
N16 C23 1.429(6) . ?
N17 C31 1.333(6) . ?
N17 C27 1.369(6) . ?
N18 C31 1.358(6) . ?
N18 C28 1.362(7) . ?
N18 C29 1.424(6) . ?
N19 C33 1.335(6) . ?
N19 C37 1.358(7) . ?
B1 H1 1.0000 . ?
O1 C21 1.213(6) . ?
O2 C32 1.212(6) . ?
C4 Fe2 1.849(5) . ?
C5 Fe2 1.871(6) . ?
C6 Fe2 1.891(7) . ?
C7 C8 1.391(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.348(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.349(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.352(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.295(8) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9500 . ?
C19 H19B 0.9500 . ?
C20 C21 1.478(8) . ?
C21 C22 1.464(7) . ?
C23 C24 1.288(8) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 C26 1.359(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.371(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.291(8) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
C31 C32 1.473(7) . ?
C32 C33 1.460(7) . ?
C33 N20 1.362(6) . ?
C34 C35 1.277(8) . ?
C34 N20 1.417(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9500 . ?
C35 H35B 0.9500 . ?
C36 C37 1.360(8) . ?
C36 N20 1.371(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Fe2 N25 1.991(4) . ?
Fe2 N21 1.999(4) . ?
Fe2 N23 1.999(4) . ?
Co2 N5 1.864(5) 2_665 ?
Co2 N33 1.917(4) . ?
Co2 N27 1.926(4) . ?
Co2 N31 1.928(4) . ?
Co2 N29 1.928(4) . ?
B2 N26 1.519(8) . ?
B2 N24 1.521(8) . ?
B2 N22 1.544(8) . ?
B2 H2 1.0000 . ?
N21 C38 1.330(7) . ?
N21 N22 1.358(6) . ?
N22 C40 1.335(7) . ?
N23 C41 1.335(7) . ?
N23 N24 1.355(5) . ?
N24 C43 1.344(6) . ?
N25 C44 1.324(7) . ?
N25 N26 1.359(5) . ?
N26 C46 1.351(7) . ?
N27 C53 1.336(6) . ?
N27 C57 1.369(6) . ?
N28 C53 1.362(6) . ?
N28 C56 1.368(6) . ?
N28 C54 1.424(6) . ?
N29 C51 1.331(6) . ?
N29 C47 1.381(7) . ?
N30 C51 1.362(6) . ?
N30 C48 1.370(7) . ?
N30 C49 1.439(6) . ?
N31 C62 1.327(6) . ?
N31 C58 1.369(6) . ?
N32 C62 1.336(6) . ?
N32 C59 1.363(7) . ?
N32 C60 1.434(6) . ?
N33 C64 1.333(6) . ?
N33 C68 1.373(6) . ?
N34 C64 1.347(6) . ?
N34 C67 1.382(6) . ?
N34 C65 1.431(6) . ?
O3 C52 1.221(6) . ?
O4 C63 1.222(5) . ?
C38 C39 1.390(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.378(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.354(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.338(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.274(8) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9500 . ?
C50 H50B 0.9500 . ?
C51 C52 1.458(7) . ?
C52 C53 1.470(7) . ?
C54 C55 1.302(8) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9500 . ?
C55 H55B 0.9500 . ?
C56 C57 1.350(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.345(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.267(8) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9500 . ?
C61 H61B 0.9500 . ?
C62 C63 1.474(7) . ?
C63 C64 1.467(7) . ?
C65 C66 1.300(8) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9500 . ?
C66 H66B 0.9500 . ?
C67 C68 1.341(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
B3 F1B 1.235(19) . ?
B3 F4A 1.266(18) . ?
B3 F3A 1.263(15) . ?
B3 F2B 1.337(14) . ?
B3 F2A 1.382(10) . ?
B3 F4B 1.403(16) . ?
B3 F3B 1.454(16) . ?
B3 F1A 1.474(18) . ?
B4 F5 1.347(8) . ?
B4 F7 1.348(8) . ?
B4 F6 1.374(8) . ?
B4 F8 1.391(7) . ?
O5 C69 1.397(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 89.7(2) . . ?
C2 Fe1 C3 91.0(2) . . ?
C1 Fe1 C3 92.4(2) . . ?
C2 Fe1 N9 88.4(2) . . ?
C1 Fe1 N9 88.4(2) . . ?
C3 Fe1 N9 179.0(2) . . ?
C2 Fe1 N11 92.31(19) . . ?
C1 Fe1 N11 174.6(2) . . ?
C3 Fe1 N11 92.5(2) . . ?
N9 Fe1 N11 86.74(17) . . ?
C2 Fe1 N7 176.6(2) . . ?
C1 Fe1 N7 90.39(19) . . ?
C3 Fe1 N7 92.3(2) . . ?
N9 Fe1 N7 88.27(19) . . ?
N11 Fe1 N7 87.27(17) . . ?
N2 Co1 N1 91.41(17) 2_556 . ?
N2 Co1 N17 88.24(17) 2_556 . ?
N1 Co1 N17 179.55(19) . . ?
N2 Co1 N19 87.43(18) 2_556 . ?
N1 Co1 N19 90.26(17) . . ?
N17 Co1 N19 90.00(17) . . ?
N2 Co1 N13 179.5(2) 2_556 . ?
N1 Co1 N13 88.80(17) . . ?
N17 Co1 N13 91.55(17) . . ?
N19 Co1 N13 93.00(18) . . ?
N2 Co1 N15 89.57(18) 2_556 . ?
N1 Co1 N15 87.91(17) . . ?
N17 Co1 N15 91.81(17) . . ?
N19 Co1 N15 176.45(17) . . ?
N13 Co1 N15 90.00(18) . . ?
C1 N1 Co1 169.9(4) . . ?
C2 N2 Co1 177.3(4) . 2_556 ?
C4 N4 Co2 174.7(4) . . ?
C5 N5 Co2 171.3(4) . 2_665 ?
C7 N7 N8 107.0(5) . . ?
C7 N7 Fe1 133.8(4) . . ?
N8 N7 Fe1 119.2(4) . . ?
C9 N8 N7 108.7(5) . . ?
C9 N8 B1 132.3(5) . . ?
N7 N8 B1 119.0(4) . . ?
C10 N9 N10 106.0(5) . . ?
C10 N9 Fe1 132.9(4) . . ?
N10 N9 Fe1 121.0(4) . . ?
C12 N10 N9 109.4(5) . . ?
C12 N10 B1 133.4(5) . . ?
N9 N10 B1 117.2(5) . . ?
C13 N11 N12 106.3(4) . . ?
C13 N11 Fe1 134.2(4) . . ?
N12 N11 Fe1 119.4(3) . . ?
C15 N12 N11 108.9(5) . . ?
C15 N12 B1 132.1(5) . . ?
N11 N12 B1 119.0(4) . . ?
C20 N13 C16 106.6(4) . . ?
C20 N13 Co1 126.7(4) . . ?
C16 N13 Co1 126.0(4) . . ?
C17 N14 C20 106.8(4) . . ?
C17 N14 C18 125.4(5) . . ?
C20 N14 C18 127.6(5) . . ?
C22 N15 C26 106.2(4) . . ?
C22 N15 Co1 126.5(4) . . ?
C26 N15 Co1 127.1(3) . . ?
C22 N16 C25 107.9(4) . . ?
C22 N16 C23 127.0(5) . . ?
C25 N16 C23 124.8(5) . . ?
C31 N17 C27 107.3(4) . . ?
C31 N17 Co1 125.4(3) . . ?
C27 N17 Co1 126.9(3) . . ?
C31 N18 C28 107.1(4) . . ?
C31 N18 C29 127.4(5) . . ?
C28 N18 C29 125.0(4) . . ?
C33 N19 C37 106.9(4) . . ?
C33 N19 Co1 124.7(4) . . ?
C37 N19 Co1 127.0(4) . . ?
N8 B1 N12 108.7(6) . . ?
N8 B1 N10 107.3(5) . . ?
N12 B1 N10 106.9(5) . . ?
N8 B1 H1 111.2 . . ?
N12 B1 H1 111.2 . . ?
N10 B1 H1 111.2 . . ?
N1 C1 Fe1 176.9(5) . . ?
N2 C2 Fe1 176.2(4) . . ?
N3 C3 Fe1 178.7(6) . . ?
N4 C4 Fe2 176.5(5) . . ?
N5 C5 Fe2 174.7(5) . . ?
N6 C6 Fe2 177.6(7) . . ?
N7 C7 C8 110.0(6) . . ?
N7 C7 H7 125.0 . . ?
C8 C7 H7 125.0 . . ?
C9 C8 C7 105.0(6) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N8 C9 C8 109.3(6) . . ?
N8 C9 H9 125.3 . . ?
C8 C9 H9 125.3 . . ?
N9 C10 C11 110.5(5) . . ?
N9 C10 H10 124.7 . . ?
C11 C10 H10 124.7 . . ?
C12 C11 C10 104.8(6) . . ?
C12 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
N10 C12 C11 109.1(6) . . ?
N10 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N11 C13 C14 111.0(5) . . ?
N11 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 103.6(5) . . ?
C15 C14 H14 128.2 . . ?
C13 C14 H14 128.2 . . ?
N12 C15 C14 110.1(5) . . ?
N12 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
C17 C16 N13 107.8(5) . . ?
C17 C16 H16 126.1 . . ?
N13 C16 H16 126.1 . . ?
N14 C17 C16 108.4(5) . . ?
N14 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
C19 C18 N14 123.4(6) . . ?
C19 C18 H18 118.3 . . ?
N14 C18 H18 118.3 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
N13 C20 N14 110.4(5) . . ?
N13 C20 C21 124.7(5) . . ?
N14 C20 C21 124.8(5) . . ?
O1 C21 C22 121.6(5) . . ?
O1 C21 C20 122.0(5) . . ?
C22 C21 C20 116.3(4) . . ?
N15 C22 N16 110.1(5) . . ?
N15 C22 C21 125.2(5) . . ?
N16 C22 C21 124.6(4) . . ?
C24 C23 N16 122.4(6) . . ?
C24 C23 H23 118.8 . . ?
N16 C23 H23 118.8 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C26 C25 N16 106.7(5) . . ?
C26 C25 H25 126.7 . . ?
N16 C25 H25 126.7 . . ?
C25 C26 N15 109.1(5) . . ?
C25 C26 H26 125.5 . . ?
N15 C26 H26 125.5 . . ?
N17 C27 C28 108.0(4) . . ?
N17 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
N18 C28 C27 107.5(5) . . ?
N18 C28 H28 126.2 . . ?
C27 C28 H28 126.2 . . ?
C30 C29 N18 122.1(6) . . ?
C30 C29 H29 118.9 . . ?
N18 C29 H29 118.9 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
N17 C31 N18 110.0(4) . . ?
N17 C31 C32 125.6(4) . . ?
N18 C31 C32 124.4(4) . . ?
O2 C32 C33 122.5(5) . . ?
O2 C32 C31 121.3(5) . . ?
C33 C32 C31 116.1(4) . . ?
N19 C33 N20 109.7(4) . . ?
N19 C33 C32 126.1(5) . . ?
N20 C33 C32 124.1(5) . . ?
C35 C34 N20 124.7(6) . . ?
C35 C34 H34 117.7 . . ?
N20 C34 H34 117.7 . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C37 C36 N20 106.6(5) . . ?
C37 C36 H36 126.7 . . ?
N20 C36 H36 126.7 . . ?
N19 C37 C36 109.5(5) . . ?
N19 C37 H37 125.2 . . ?
C36 C37 H37 125.2 . . ?
C4 Fe2 C5 88.9(2) . . ?
C4 Fe2 C6 91.7(2) . . ?
C5 Fe2 C6 93.0(2) . . ?
C4 Fe2 N25 88.66(19) . . ?
C5 Fe2 N25 88.95(19) . . ?
C6 Fe2 N25 178.1(2) . . ?
C4 Fe2 N21 92.93(19) . . ?
C5 Fe2 N21 175.5(2) . . ?
C6 Fe2 N21 91.1(2) . . ?
N25 Fe2 N21 87.01(17) . . ?
C4 Fe2 N23 176.6(2) . . ?
C5 Fe2 N23 90.59(19) . . ?
C6 Fe2 N23 91.7(2) . . ?
N25 Fe2 N23 87.95(17) . . ?
N21 Fe2 N23 87.32(17) . . ?
N5 Co2 N4 91.64(18) 2_665 . ?
N5 Co2 N33 89.12(17) 2_665 . ?
N4 Co2 N33 179.21(19) . . ?
N5 Co2 N27 179.55(18) 2_665 . ?
N4 Co2 N27 88.40(18) . . ?
N33 Co2 N27 90.83(17) . . ?
N5 Co2 N31 87.75(18) 2_665 . ?
N4 Co2 N31 89.82(17) . . ?
N33 Co2 N31 90.00(16) . . ?
N27 Co2 N31 91.80(17) . . ?
N5 Co2 N29 90.45(17) 2_665 . ?
N4 Co2 N29 87.76(17) . . ?
N33 Co2 N29 92.45(16) . . ?
N27 Co2 N29 90.00(17) . . ?
N31 Co2 N29 176.94(18) . . ?
N26 B2 N24 109.1(5) . . ?
N26 B2 N22 107.6(5) . . ?
N24 B2 N22 107.6(5) . . ?
N26 B2 H2 110.8 . . ?
N24 B2 H2 110.8 . . ?
N22 B2 H2 110.8 . . ?
C33 N20 C36 107.2(4) . . ?
C33 N20 C34 128.2(5) . . ?
C36 N20 C34 124.4(5) . . ?
C38 N21 N22 105.4(4) . . ?
C38 N21 Fe2 134.7(4) . . ?
N22 N21 Fe2 119.9(3) . . ?
C40 N22 N21 110.3(5) . . ?
C40 N22 B2 132.0(5) . . ?
N21 N22 B2 117.7(4) . . ?
C41 N23 N24 106.2(4) . . ?
C41 N23 Fe2 133.8(4) . . ?
N24 N23 Fe2 120.0(3) . . ?
C43 N24 N23 109.8(4) . . ?
C43 N24 B2 132.1(5) . . ?
N23 N24 B2 118.0(4) . . ?
C44 N25 N26 106.6(4) . . ?
C44 N25 Fe2 132.8(4) . . ?
N26 N25 Fe2 120.4(3) . . ?
C46 N26 N25 108.6(5) . . ?
C46 N26 B2 133.6(5) . . ?
N25 N26 B2 117.6(4) . . ?
C53 N27 C57 107.7(4) . . ?
C53 N27 Co2 123.8(3) . . ?
C57 N27 Co2 127.4(3) . . ?
C53 N28 C56 107.3(4) . . ?
C53 N28 C54 127.0(4) . . ?
C56 N28 C54 125.6(5) . . ?
C51 N29 C47 107.0(4) . . ?
C51 N29 Co2 125.4(3) . . ?
C47 N29 Co2 126.9(3) . . ?
C51 N30 C48 107.6(4) . . ?
C51 N30 C49 126.6(5) . . ?
C48 N30 C49 125.8(4) . . ?
C62 N31 C58 105.9(4) . . ?
C62 N31 Co2 126.6(3) . . ?
C58 N31 Co2 127.4(3) . . ?
C62 N32 C59 107.1(4) . . ?
C62 N32 C60 127.8(4) . . ?
C59 N32 C60 124.8(4) . . ?
C64 N33 C68 106.9(4) . . ?
C64 N33 Co2 126.0(3) . . ?
C68 N33 Co2 126.9(3) . . ?
C64 N34 C67 107.2(4) . . ?
C64 N34 C65 127.2(4) . . ?
C67 N34 C65 125.1(4) . . ?
N21 C38 C39 111.5(5) . . ?
N21 C38 H38 124.2 . . ?
C39 C38 H38 124.2 . . ?
C40 C39 C38 103.9(5) . . ?
C40 C39 H39 128.0 . . ?
C38 C39 H39 128.0 . . ?
N22 C40 C39 108.8(5) . . ?
N22 C40 H40 125.6 . . ?
C39 C40 H40 125.6 . . ?
N23 C41 C42 110.9(5) . . ?
N23 C41 H41 124.6 . . ?
C42 C41 H41 124.6 . . ?
C43 C42 C41 104.3(5) . . ?
C43 C42 H42 127.9 . . ?
C41 C42 H42 127.9 . . ?
N24 C43 C42 108.9(5) . . ?
N24 C43 H43 125.6 . . ?
C42 C43 H43 125.6 . . ?
N25 C44 C45 110.8(5) . . ?
N25 C44 H44 124.6 . . ?
C45 C44 H44 124.6 . . ?
C46 C45 C44 105.0(5) . . ?
C46 C45 H45 127.5 . . ?
C44 C45 H45 127.5 . . ?
N26 C46 C45 109.0(5) . . ?
N26 C46 H46 125.5 . . ?
C45 C46 H46 125.5 . . ?
C48 C47 N29 108.9(5) . . ?
C48 C47 H47 125.5 . . ?
N29 C47 H47 125.5 . . ?
C47 C48 N30 107.4(5) . . ?
C47 C48 H48 126.3 . . ?
N30 C48 H48 126.3 . . ?
C50 C49 N30 124.5(6) . . ?
C50 C49 H49 117.8 . . ?
N30 C49 H49 117.8 . . ?
C49 C50 H50A 120.0 . . ?
C49 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?
N29 C51 N30 109.1(4) . . ?
N29 C51 C52 125.8(4) . . ?
N30 C51 C52 125.0(4) . . ?
O3 C52 C51 122.7(5) . . ?
O3 C52 C53 121.5(5) . . ?
C51 C52 C53 115.7(4) . . ?
N27 C53 N28 109.0(4) . . ?
N27 C53 C52 126.6(5) . . ?
N28 C53 C52 124.4(4) . . ?
C55 C54 N28 121.3(6) . . ?
C55 C54 H54 119.3 . . ?
N28 C54 H54 119.3 . . ?
C54 C55 H55A 120.0 . . ?
C54 C55 H55B 120.0 . . ?
H55A C55 H55B 120.0 . . ?
C57 C56 N28 107.7(5) . . ?
C57 C56 H56 126.2 . . ?
N28 C56 H56 126.2 . . ?
C56 C57 N27 108.3(4) . . ?
C56 C57 H57 125.8 . . ?
N27 C57 H57 125.8 . . ?
C59 C58 N31 109.0(5) . . ?
C59 C58 H58 125.5 . . ?
N31 C58 H58 125.5 . . ?
C58 C59 N32 107.2(5) . . ?
C58 C59 H59 126.4 . . ?
N32 C59 H59 126.4 . . ?
C61 C60 N32 124.5(6) . . ?
C61 C60 H60 117.8 . . ?
N32 C60 H60 117.8 . . ?
C60 C61 H61A 120.0 . . ?
C60 C61 H61B 120.0 . . ?
H61A C61 H61B 120.0 . . ?
N31 C62 N32 110.9(4) . . ?
N31 C62 C63 124.3(4) . . ?
N32 C62 C63 124.7(4) . . ?
O4 C63 C64 122.4(5) . . ?
O4 C63 C62 121.8(4) . . ?
C64 C63 C62 115.7(4) . . ?
N33 C64 N34 109.8(4) . . ?
N33 C64 C63 124.8(4) . . ?
N34 C64 C63 125.4(4) . . ?
C66 C65 N34 124.2(6) . . ?
C66 C65 H65 117.9 . . ?
N34 C65 H65 117.9 . . ?
C65 C66 H66A 120.0 . . ?
C65 C66 H66B 120.0 . . ?
H66A C66 H66B 120.0 . . ?
C68 C67 N34 107.1(5) . . ?
C68 C67 H67 126.5 . . ?
N34 C67 H67 126.5 . . ?
C67 C68 N33 109.0(5) . . ?
C67 C68 H68 125.5 . . ?
N33 C68 H68 125.5 . . ?
F4A B3 F3A 119.4(14) . . ?
F1B B3 F2B 119.0(13) . . ?
F4A B3 F2A 107.1(12) . . ?
F3A B3 F2A 113.6(9) . . ?
F1B B3 F4B 128.1(11) . . ?
F2B B3 F4B 104.5(10) . . ?
F1B B3 F3B 98.8(13) . . ?
F2B B3 F3B 98.7(12) . . ?
F4B B3 F3B 101.2(10) . . ?
F4A B3 F1A 96.8(13) . . ?
F3A B3 F1A 113.8(12) . . ?
F2A B3 F1A 104.1(9) . . ?
F5 B4 F7 112.3(6) . . ?
F5 B4 F6 111.0(5) . . ?
F7 B4 F6 110.9(6) . . ?
F5 B4 F8 106.9(6) . . ?
F7 B4 F8 108.2(6) . . ?
F6 B4 F8 107.4(5) . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.094

