# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_xb85
_database_code_depnum_ccdc_archive 'CCDC 2265639'
loop_
_audit_author_name
_audit_author_address
'Geoffrey Gontard'
;Sorbonne Universite, Paris
France
;
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70

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'
P P 0.1023 0.0942 '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                   13.773(2)
_cell_length_b                   14.300(2)
_cell_length_c                   14.438(2)
_cell_angle_alpha                114.695(3)
_cell_angle_beta                 95.479(4)
_cell_angle_gamma                116.910(3)
_cell_volume                     2157.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    7910
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.63

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            34049
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10707
_reflns_number_gt                7665
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.2237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10707
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.066

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 0.85462(3) 0.59669(3) 0.66025(2) 0.02186(8) Uani 1 1 d . . . . .
Fe1 Fe 0.75597(3) 0.17453(3) 0.37996(3) 0.02292(9) Uani 1 1 d . . . . .
P1 P 0.74259(7) 0.55316(6) 1.05554(6) 0.03384(16) Uani 1 1 d . . . . .
F1 F 0.8587(3) 0.6350(4) 1.1533(2) 0.1583(16) Uani 1 1 d . . . . .
F2 F 0.6850(3) 0.6009(2) 1.1363(2) 0.0940(9) Uani 1 1 d . . . . .
F3 F 0.7108(2) 0.4483(2) 1.08230(19) 0.0795(7) Uani 1 1 d . . . . .
F4 F 0.6269(2) 0.4679(3) 0.9591(2) 0.1033(10) Uani 1 1 d . . . . .
F5 F 0.8076(2) 0.5108(3) 0.9800(2) 0.0870(8) Uani 1 1 d . . . . .
F6 F 0.7706(3) 0.6532(2) 1.0248(3) 0.1106(11) Uani 1 1 d . . . . .
O1 O 0.44983(18) 0.3563(2) 0.43134(19) 0.0664(8) Uani 1 1 d . . . . .
O2 O 0.98466(18) 0.86998(17) 1.04971(14) 0.0414(5) Uani 1 1 d . . . . .
O3 O 0.8587(2) 0.0013(2) 0.6555(2) 0.0623(6) Uani 1 1 d . . . . .
H3 H 0.849478 0.034572 0.622238 0.093 Uiso 1 1 calc R U . . .
N1 N 0.99000(18) 0.28271(19) 0.34806(16) 0.0285(4) Uani 1 1 d . . . . .
N2 N 0.85585(18) 0.43933(18) 0.56040(16) 0.0292(4) Uani 1 1 d . . . . .
N3 N 0.8438(3) 0.1270(3) 0.5489(2) 0.0570(7) Uani 1 1 d . . . . .
N4 N 0.60674(19) 0.12388(19) 0.40558(19) 0.0345(5) Uani 1 1 d . . . . .
N5 N 0.50534(19) 0.0496(2) 0.3192(2) 0.0444(6) Uani 1 1 d . . . . .
N6 N 0.68531(18) 0.00146(18) 0.26421(17) 0.0294(5) Uani 1 1 d . . . . .
N7 N 0.57503(19) -0.06202(19) 0.19290(19) 0.0375(5) Uani 1 1 d . . . . .
N8 N 0.69662(18) 0.20027(18) 0.26884(17) 0.0302(5) Uani 1 1 d . . . . .
N9 N 0.5857(2) 0.1160(2) 0.19581(19) 0.0390(6) Uani 1 1 d . . . . .
N10 N 0.68867(17) 0.47864(18) 0.66080(15) 0.0266(4) Uani 1 1 d . . . . .
N11 N 0.50014(17) 0.34975(19) 0.62080(16) 0.0283(4) Uani 1 1 d . . . . .
N12 N 0.75623(17) 0.55791(18) 0.50934(15) 0.0243(4) Uani 1 1 d . . . . .
N13 N 0.62001(18) 0.46020(19) 0.34858(16) 0.0286(4) Uani 1 1 d . . . . .
N14 N 0.84905(17) 0.74802(18) 0.76857(15) 0.0255(4) Uani 1 1 d . . . . .
N15 N 0.83199(19) 0.87644(18) 0.90885(17) 0.0309(5) Uani 1 1 d . . . . .
N16 N 0.94459(17) 0.61988(18) 0.80468(16) 0.0272(4) Uani 1 1 d . . . . .
N17 N 1.03783(18) 0.6846(2) 0.97428(17) 0.0325(5) Uani 1 1 d . . . . .
B1 B 0.5095(3) 0.0031(3) 0.2039(3) 0.0449(8) Uani 1 1 d . . . . .
H1 H 0.421(3) -0.0588(18) 0.1406(18) 0.054 Uiso 1 1 calc R U . . .
C1 C 0.9025(2) 0.2350(2) 0.35856(18) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.8220(2) 0.3411(2) 0.49360(19) 0.0245(5) Uani 1 1 d . . . . .
C3 C 0.8142(2) 0.1467(2) 0.4861(2) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.5797(3) 0.1452(3) 0.4951(3) 0.0448(7) Uani 1 1 d . . . . .
H4 H 0.634060 0.194920 0.567337 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4591(3) 0.0831(3) 0.4666(4) 0.0594(10) Uani 1 1 d . . . . .
H5 H 0.416077 0.081298 0.514177 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4162(3) 0.0256(3) 0.3562(4) 0.0601(10) Uani 1 1 d . . . . .
H6 H 0.336257 -0.023548 0.312333 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7202(3) -0.0761(2) 0.2386(2) 0.0362(6) Uani 1 1 d . . . . .
H7 H 0.794202 -0.055944 0.274959 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6326(3) -0.1908(3) 0.1510(2) 0.0453(7) Uani 1 1 d . . . . .
H8 H 0.634582 -0.262562 0.116778 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5430(3) -0.1782(2) 0.1247(2) 0.0449(7) Uani 1 1 d . . . . .
H9 H 0.470101 -0.241185 0.067559 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7466(3) 0.2829(2) 0.2396(2) 0.0391(6) Uani 1 1 d . . . . .
H10 H 0.824391 0.352258 0.276159 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6689(3) 0.2529(3) 0.1484(3) 0.0563(9) Uani 1 1 d . . . . .
H11 H 0.682060 0.296216 0.111065 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5691(3) 0.1478(3) 0.1234(3) 0.0529(9) Uani 1 1 d . . . . .
H12 H 0.499085 0.104158 0.064182 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6733(2) 0.4537(3) 0.7416(2) 0.0367(6) Uani 1 1 d . . . . .
H13 H 0.734062 0.486624 0.805289 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5589(2) 0.3754(3) 0.7181(2) 0.0376(6) Uani 1 1 d . . . . .
H14 H 0.525956 0.344138 0.761496 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5826(2) 0.4147(2) 0.58754(18) 0.0252(5) Uani 1 1 d . . . . .
C16 C 0.5522(2) 0.4115(2) 0.4860(2) 0.0325(6) Uani 1 1 d . . . . .
C17 C 0.6435(2) 0.4761(2) 0.45106(18) 0.0245(5) Uani 1 1 d . . . . .
C18 C 0.7232(2) 0.5349(2) 0.3447(2) 0.0313(5) Uani 1 1 d . . . . .
H18 H 0.735205 0.543698 0.284336 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8052(2) 0.5942(2) 0.4428(2) 0.0290(5) Uani 1 1 d . . . . .
H19 H 0.885347 0.652702 0.462719 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3770(2) 0.2653(2) 0.5654(2) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.346783 0.226281 0.488464 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3048(2) 0.2400(3) 0.6165(3) 0.0428(7) Uani 1 1 d . . . . .
H21A H 0.333266 0.278010 0.693408 0.051 Uiso 1 1 calc R U . . .
H21B H 0.223734 0.183412 0.576710 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5100(2) 0.3802(3) 0.2612(2) 0.0441(7) Uani 1 1 d . . . . .
H22 H 0.450296 0.313665 0.263180 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4867(3) 0.3928(3) 0.1797(2) 0.0478(8) Uani 1 1 d . . . . .
H23A H 0.544492 0.458453 0.175201 0.057 Uiso 1 1 calc R U . . .
H23B H 0.411890 0.336486 0.124418 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7962(2) 0.7940(2) 0.7334(2) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.771251 0.774318 0.660470 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7848(2) 0.8719(2) 0.8185(2) 0.0362(6) Uani 1 1 d . . . . .
H25 H 0.750302 0.915566 0.815804 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8723(2) 0.7999(2) 0.87548(19) 0.0262(5) Uani 1 1 d . . . . .
C27 C 0.9460(2) 0.7949(2) 0.95245(19) 0.0282(5) Uani 1 1 d . . . . .
C28 C 0.9750(2) 0.7014(2) 0.90972(19) 0.0264(5) Uani 1 1 d . . . . .
C29 C 1.0448(2) 0.5888(3) 0.9062(2) 0.0387(6) Uani 1 1 d . . . . .
H29 H 1.082432 0.555416 0.927052 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9880(2) 0.5505(3) 0.8033(2) 0.0350(6) Uani 1 1 d . . . . .
H30 H 0.979499 0.484927 0.739319 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8267(3) 0.9388(3) 1.0137(2) 0.0462(7) Uani 1 1 d . . . . .
H31 H 0.847433 0.922164 1.066987 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7953(3) 1.0169(3) 1.0408(3) 0.0511(8) Uani 1 1 d . . . . .
H32A H 0.774047 1.035600 0.989389 0.061 Uiso 1 1 calc R U . . .
H32B H 0.793633 1.055319 1.111970 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0808(3) 0.7456(3) 1.0908(2) 0.0419(7) Uani 1 1 d . . . . .
H33 H 1.058870 0.800068 1.130922 0.050 Uiso 1 1 calc R U . . .
C34 C 1.1479(3) 0.7306(3) 1.1446(3) 0.0596(10) Uani 1 1 d . . . . .
H34A H 1.171214 0.676736 1.106637 0.071 Uiso 1 1 calc R U . . .
H34B H 1.173665 0.773569 1.221836 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9704(3) 0.0214(4) 0.6709(3) 0.0651(10) Uani 1 1 d . . . . .
H35A H 1.028633 0.109188 0.704526 0.098 Uiso 1 1 calc R U . . .
H35B H 0.974996 -0.024249 0.600445 0.098 Uiso 1 1 calc R U . . .
H35C H 0.985409 -0.006848 0.718646 0.098 Uiso 1 1 calc R 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
Co1 N1 2.109(2) 2_766 ?
Co1 N2 2.115(2) . ?
Co1 N14 2.117(2) . ?
Co1 N16 2.133(2) . ?
Co1 N10 2.144(2) . ?
Co1 N12 2.1535(19) . ?
Fe1 C1 1.918(2) . ?
Fe1 C2 1.919(2) . ?
Fe1 C3 1.927(3) . ?
Fe1 N8 1.973(2) . ?
Fe1 N4 1.977(2) . ?
Fe1 N6 1.980(2) . ?
P1 F4 1.538(2) . ?
P1 F1 1.554(3) . ?
P1 F2 1.567(2) . ?
P1 F6 1.568(2) . ?
P1 F5 1.576(2) . ?
P1 F3 1.585(2) . ?
O1 C16 1.222(3) . ?
O2 C27 1.220(3) . ?
O3 C35 1.408(4) . ?
N1 C1 1.148(3) . ?
N2 C2 1.144(3) . ?
N3 C3 1.146(4) . ?
N4 C4 1.330(4) . ?
N4 N5 1.361(3) . ?
N5 C6 1.344(4) . ?
N5 B1 1.531(5) . ?
N6 C7 1.331(3) . ?
N6 N7 1.365(3) . ?
N7 C9 1.346(3) . ?
N7 B1 1.540(4) . ?
N8 C10 1.337(3) . ?
N8 N9 1.364(3) . ?
N9 C12 1.341(4) . ?
N9 B1 1.539(4) . ?
N10 C15 1.333(3) . ?
N10 C13 1.364(3) . ?
N11 C14 1.359(3) . ?
N11 C15 1.380(3) . ?
N11 C20 1.433(3) . ?
N12 C17 1.331(3) . ?
N12 C19 1.368(3) . ?
N13 C18 1.362(3) . ?
N13 C17 1.381(3) . ?
N13 C22 1.434(3) . ?
N14 C26 1.330(3) . ?
N14 C24 1.364(3) . ?
N15 C25 1.363(3) . ?
N15 C26 1.377(3) . ?
N15 C31 1.430(3) . ?
N16 C28 1.339(3) . ?
N16 C30 1.365(3) . ?
N17 C29 1.365(4) . ?
N17 C28 1.377(3) . ?
N17 C33 1.435(3) . ?
C4 C5 1.394(4) . ?
C5 C6 1.361(5) . ?
C7 C8 1.389(4) . ?
C8 C9 1.367(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.364(5) . ?
C13 C14 1.354(4) . ?
C15 C16 1.461(3) . ?
C16 C17 1.467(3) . ?
C18 C19 1.351(3) . ?
C20 C21 1.304(4) . ?
C22 C23 1.295(4) . ?
C24 C25 1.351(4) . ?
C26 C27 1.479(3) . ?
C27 C28 1.474(4) . ?
C29 C30 1.353(4) . ?
C31 C32 1.301(4) . ?
C33 C34 1.297(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 93.65(8) 2_766 . ?
N1 Co1 N14 89.93(8) 2_766 . ?
N2 Co1 N14 175.19(8) . . ?
N1 Co1 N16 92.71(8) 2_766 . ?
N2 Co1 N16 91.83(8) . . ?
N14 Co1 N16 84.79(8) . . ?
N1 Co1 N10 174.68(8) 2_766 . ?
N2 Co1 N10 88.61(8) . . ?
N14 Co1 N10 88.09(8) . . ?
N16 Co1 N10 92.03(8) . . ?
N1 Co1 N12 90.36(8) 2_766 . ?
N2 Co1 N12 84.65(8) . . ?
N14 Co1 N12 98.54(8) . . ?
N16 Co1 N12 175.48(8) . . ?
N10 Co1 N12 85.06(7) . . ?
C1 Fe1 C2 85.62(10) . . ?
C1 Fe1 C3 90.41(11) . . ?
C2 Fe1 C3 88.71(11) . . ?
C1 Fe1 N8 89.10(9) . . ?
C2 Fe1 N8 92.37(9) . . ?
C3 Fe1 N8 178.77(10) . . ?
C1 Fe1 N4 175.91(9) . . ?
C2 Fe1 N4 90.83(9) . . ?
C3 Fe1 N4 91.53(11) . . ?
N8 Fe1 N4 89.03(9) . . ?
C1 Fe1 N6 95.57(9) . . ?
C2 Fe1 N6 178.74(10) . . ?
C3 Fe1 N6 90.85(10) . . ?
N8 Fe1 N6 88.08(8) . . ?
N4 Fe1 N6 88.00(9) . . ?
F4 P1 F1 177.8(2) . . ?
F4 P1 F2 91.76(17) . . ?
F1 P1 F2 88.64(19) . . ?
F4 P1 F6 87.75(18) . . ?
F1 P1 F6 94.4(2) . . ?
F2 P1 F6 92.35(13) . . ?
F4 P1 F5 91.61(16) . . ?
F1 P1 F5 88.01(19) . . ?
F2 P1 F5 176.62(18) . . ?
F6 P1 F5 87.53(13) . . ?
F4 P1 F3 90.25(15) . . ?
F1 P1 F3 87.6(2) . . ?
F2 P1 F3 88.37(12) . . ?
F6 P1 F3 177.89(17) . . ?
F5 P1 F3 91.87(12) . . ?
C1 N1 Co1 167.14(19) . 2_766 ?
C2 N2 Co1 159.3(2) . . ?
C4 N4 N5 107.4(2) . . ?
C4 N4 Fe1 133.1(2) . . ?
N5 N4 Fe1 119.47(18) . . ?
C6 N5 N4 108.8(3) . . ?
C6 N5 B1 132.1(3) . . ?
N4 N5 B1 119.0(2) . . ?
C7 N6 N7 107.0(2) . . ?
C7 N6 Fe1 134.00(19) . . ?
N7 N6 Fe1 118.95(15) . . ?
C9 N7 N6 108.9(2) . . ?
C9 N7 B1 131.9(2) . . ?
N6 N7 B1 119.2(2) . . ?
C10 N8 N9 106.7(2) . . ?
C10 N8 Fe1 133.13(19) . . ?
N9 N8 Fe1 119.92(16) . . ?
C12 N9 N8 108.9(2) . . ?
C12 N9 B1 132.6(3) . . ?
N8 N9 B1 118.3(2) . . ?
C15 N10 C13 105.7(2) . . ?
C15 N10 Co1 130.07(16) . . ?
C13 N10 Co1 124.21(17) . . ?
C14 N11 C15 106.4(2) . . ?
C14 N11 C20 124.2(2) . . ?
C15 N11 C20 129.3(2) . . ?
C17 N12 C19 105.94(19) . . ?
C17 N12 Co1 128.58(15) . . ?
C19 N12 Co1 123.93(16) . . ?
C18 N13 C17 106.6(2) . . ?
C18 N13 C22 125.6(2) . . ?
C17 N13 C22 127.8(2) . . ?
C26 N14 C24 106.7(2) . . ?
C26 N14 Co1 129.51(17) . . ?
C24 N14 Co1 122.60(16) . . ?
C25 N15 C26 106.6(2) . . ?
C25 N15 C31 124.8(2) . . ?
C26 N15 C31 128.2(2) . . ?
C28 N16 C30 106.2(2) . . ?
C28 N16 Co1 130.73(17) . . ?
C30 N16 Co1 122.99(17) . . ?
C29 N17 C28 107.0(2) . . ?
C29 N17 C33 124.3(2) . . ?
C28 N17 C33 128.5(2) . . ?
N5 B1 N9 107.6(2) . . ?
N5 B1 N7 106.8(3) . . ?
N9 B1 N7 106.3(3) . . ?
N1 C1 Fe1 172.2(2) . . ?
N2 C2 Fe1 176.6(2) . . ?
N3 C3 Fe1 177.0(3) . . ?
N4 C4 C5 109.4(3) . . ?
C6 C5 C4 105.4(3) . . ?
N5 C6 C5 109.0(3) . . ?
N6 C7 C8 110.0(3) . . ?
C9 C8 C7 105.2(2) . . ?
N7 C9 C8 108.8(3) . . ?
N8 C10 C11 110.2(3) . . ?
C12 C11 C10 105.2(3) . . ?
N9 C12 C11 109.1(3) . . ?
C14 C13 N10 110.3(2) . . ?
C13 C14 N11 107.2(2) . . ?
N10 C15 N11 110.4(2) . . ?
N10 C15 C16 127.1(2) . . ?
N11 C15 C16 122.5(2) . . ?
O1 C16 C15 119.5(2) . . ?
O1 C16 C17 120.1(2) . . ?
C15 C16 C17 120.4(2) . . ?
N12 C17 N13 110.2(2) . . ?
N12 C17 C16 127.6(2) . . ?
N13 C17 C16 122.2(2) . . ?
C19 C18 N13 107.1(2) . . ?
C18 C19 N12 110.2(2) . . ?
C21 C20 N11 122.6(3) . . ?
C23 C22 N13 124.3(3) . . ?
C25 C24 N14 109.5(2) . . ?
C24 C25 N15 107.5(2) . . ?
N14 C26 N15 109.7(2) . . ?
N14 C26 C27 126.6(2) . . ?
N15 C26 C27 123.0(2) . . ?
O2 C27 C28 120.9(2) . . ?
O2 C27 C26 119.9(2) . . ?
C28 C27 C26 119.2(2) . . ?
N16 C28 N17 109.7(2) . . ?
N16 C28 C27 126.3(2) . . ?
N17 C28 C27 124.0(2) . . ?
C30 C29 N17 107.0(2) . . ?
C29 C30 N16 110.1(2) . . ?
C32 C31 N15 124.1(3) . . ?
C34 C33 N17 123.7(3) . . ?


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

data_mo_all_good_c13_0p17gpa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355119'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.632(19)
_cell_length_b                   14.05(2)
_cell_length_c                   14.35(3)
_cell_angle_alpha                114.29(6)
_cell_angle_beta                 96.60(6)
_cell_angle_gamma                116.05(6)
_cell_volume                     2099(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    461
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.8641.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2201
_diffrn_reflns_av_unetI/netI     0.3270
_diffrn_reflns_Laue_measured_fraction_full 0.312
_diffrn_reflns_Laue_measured_fraction_max 0.304
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8837
_diffrn_reflns_point_group_measured_fraction_full 0.312
_diffrn_reflns_point_group_measured_fraction_max 0.304
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.312
_diffrn_measured_fraction_theta_max 0.304
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                918
_reflns_number_total             2375
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.2812
_refine_ls_R_factor_gt           0.1290
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1794P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3090
_refine_ls_wR_factor_ref         0.4137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C35-O3
 1.43 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F1-F2 \\sim F3-F4 \\sim F5-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1432(3) 0.4022(5) 0.3380(4) 0.0510(14) Uiso 1 1 d . . . . .
Fe1 Fe 0.2434(4) 0.8253(6) 0.6215(4) 0.0531(15) Uiso 1 1 d . . . . .
O2 O 0.0198(18) 0.137(3) -0.053(2) 0.089(7) Uiso 1 1 d . . . . .
N2 N 0.141(2) 0.562(3) 0.439(3) 0.074(8) Uiso 1 1 d . . . . .
N16 N 0.0519(18) 0.382(3) 0.193(2) 0.049(6) Uiso 1 1 d . . . . .
N14 N 0.1542(19) 0.254(3) 0.229(2) 0.051(6) Uiso 1 1 d . . . . .
N12 N 0.2438(19) 0.443(3) 0.483(2) 0.037(6) Uiso 1 1 d . . . . .
N10 N 0.309(2) 0.513(4) 0.336(3) 0.055(8) Uiso 1 1 d . . . . .
N1 N 0.019(2) 0.728(3) 0.655(2) 0.059(7) Uiso 1 1 d . . . . .
N3 N 0.152(3) 0.872(4) 0.461(3) 0.100(11) Uiso 1 1 d . . . . .
N4 N 0.3920(19) 0.871(3) 0.592(2) 0.052(7) Uiso 1 1 d . . . . .
N8 N 0.303(2) 0.801(4) 0.725(3) 0.047(7) Uiso 1 1 d . . . . .
N6 N 0.316(2) 0.997(3) 0.736(2) 0.057(7) Uiso 1 1 d . . . . .
N7 N 0.430(2) 1.065(3) 0.804(2) 0.058(7) Uiso 1 1 d . . . . .
N5 N 0.489(2) 0.941(4) 0.682(3) 0.076(8) Uiso 1 1 d . . . . .
N9 N 0.415(4) 0.887(6) 0.795(4) 0.092(11) Uiso 1 1 d . . . . .
N17 N -0.040(2) 0.319(3) 0.021(2) 0.054(7) Uiso 1 1 d . . . . .
N15 N 0.171(2) 0.125(3) 0.092(2) 0.058(7) Uiso 1 1 d . . . . .
N13 N 0.376(2) 0.532(3) 0.647(3) 0.057(7) Uiso 1 1 d . . . . .
N11 N 0.494(2) 0.643(3) 0.376(3) 0.058(7) Uiso 1 1 d . . . . .
C14 C 0.442(4) 0.635(5) 0.271(4) 0.109(14) Uiso 1 1 d . . . . .
H14 H 0.475271 0.664750 0.228555 0.131 Uiso 1 1 calc R U . . .
C30 C 0.006(2) 0.453(4) 0.190(3) 0.056(8) Uiso 1 1 d . . . . .
H30 H 0.012003 0.517139 0.251485 0.067 Uiso 1 1 calc R U . . .
C29 C -0.045(3) 0.417(4) 0.090(3) 0.067(9) Uiso 1 1 d . . . . .
H29 H -0.079143 0.452440 0.068152 0.081 Uiso 1 1 calc R U . . .
C34 C -0.154(3) 0.263(5) -0.139(4) 0.117(15) Uiso 1 1 d . . . . .
H34A H -0.175561 0.316556 -0.098926 0.140 Uiso 1 1 calc R U . . .
H34B H -0.186444 0.217794 -0.215406 0.140 Uiso 1 1 calc R U . . .
C28 C 0.023(3) 0.299(4) 0.079(3) 0.065(9) Uiso 1 1 d . . . . .
C27 C 0.052(3) 0.197(4) 0.047(3) 0.065(9) Uiso 1 1 d . . . . .
C26 C 0.126(2) 0.195(3) 0.125(3) 0.041(7) Uiso 1 1 d . . . . .
C25 C 0.224(3) 0.135(4) 0.177(3) 0.062(9) Uiso 1 1 d . . . . .
H25 H 0.267523 0.100007 0.180972 0.075 Uiso 1 1 calc R U . . .
C24 C 0.205(2) 0.208(4) 0.265(3) 0.061(9) Uiso 1 1 d . . . . .
H24 H 0.224702 0.222051 0.335137 0.073 Uiso 1 1 calc R U . . .
C31 C 0.174(3) 0.056(4) -0.015(3) 0.078(10) Uiso 1 1 d . . . . .
H31 H 0.146312 0.066822 -0.070359 0.094 Uiso 1 1 calc R U . . .
C32 C 0.209(2) -0.015(4) -0.039(3) 0.064(9) Uiso 1 1 d . . . . .
H32A H 0.236824 -0.027801 0.013708 0.077 Uiso 1 1 calc R U . . .
H32B H 0.207699 -0.054584 -0.109745 0.077 Uiso 1 1 calc R U . . .
C13 C 0.322(4) 0.562(6) 0.263(4) 0.090(14) Uiso 1 1 d . . . . .
H13 H 0.258557 0.547719 0.214560 0.108 Uiso 1 1 calc R U . . .
C2 C 0.180(2) 0.661(3) 0.508(3) 0.047(7) Uiso 1 1 d . . . . .
C15 C 0.417(3) 0.585(4) 0.404(3) 0.032(7) Uiso 1 1 d . . . . .
C20 C 0.632(3) 0.747(4) 0.428(4) 0.071(10) Uiso 1 1 d . . . . .
H20 H 0.665384 0.801628 0.503374 0.085 Uiso 1 1 calc R U . . .
C21 C 0.693(3) 0.760(5) 0.379(4) 0.088(11) Uiso 1 1 d . . . . .
H21A H 0.663415 0.707560 0.303126 0.106 Uiso 1 1 calc R U . . .
H21B H 0.772011 0.822577 0.414860 0.106 Uiso 1 1 calc R U . . .
C16 C 0.437(3) 0.585(4) 0.507(4) 0.062(9) Uiso 1 1 d . . . . .
C17 C 0.347(3) 0.526(5) 0.539(4) 0.075(11) Uiso 1 1 d . . . . .
C19 C 0.194(3) 0.409(4) 0.547(3) 0.048(8) Uiso 1 1 d . . . . .
H19 H 0.112616 0.359341 0.524225 0.057 Uiso 1 1 calc R U . . .
C18 C 0.270(3) 0.452(4) 0.659(3) 0.066(9) Uiso 1 1 d . . . . .
H18 H 0.255554 0.434156 0.713143 0.080 Uiso 1 1 calc R U . . .
C22 C 0.495(3) 0.625(4) 0.737(3) 0.068(9) Uiso 1 1 d . . . . .
H22 H 0.554524 0.693352 0.739209 0.081 Uiso 1 1 calc R U . . .
C23 C 0.504(4) 0.590(5) 0.829(4) 0.085(11) Uiso 1 1 d . . . . .
H23A H 0.441074 0.520297 0.821544 0.102 Uiso 1 1 calc R U . . .
H23B H 0.573011 0.639127 0.890039 0.102 Uiso 1 1 calc R U . . .
C4 C 0.424(3) 0.862(5) 0.509(4) 0.093(12) Uiso 1 1 d . . . . .
H4 H 0.372228 0.822616 0.438158 0.111 Uiso 1 1 calc R U . . .
C5 C 0.540(3) 0.917(5) 0.538(4) 0.091(11) Uiso 1 1 d . . . . .
H5 H 0.579571 0.913457 0.489531 0.109 Uiso 1 1 calc R U . . .
C6 C 0.586(3) 0.976(5) 0.641(4) 0.086(11) Uiso 1 1 d . . . . .
H6 H 0.665773 1.029825 0.682293 0.104 Uiso 1 1 calc R U . . .
C12 C 0.424(4) 0.852(6) 0.867(4) 0.059(10) Uiso 1 1 d . . . . .
H12 H 0.492864 0.897602 0.927171 0.071 Uiso 1 1 calc R U . . .
C11 C 0.323(3) 0.738(5) 0.850(4) 0.081(11) Uiso 1 1 d . . . . .
H11 H 0.316427 0.701363 0.891798 0.097 Uiso 1 1 calc R U . . .
C10 C 0.243(3) 0.702(5) 0.761(4) 0.073(11) Uiso 1 1 d . . . . .
H10 H 0.167351 0.632559 0.725754 0.088 Uiso 1 1 calc R U . . .
C7 C 0.274(3) 1.061(4) 0.770(3) 0.056(8) Uiso 1 1 d . . . . .
H7 H 0.194827 1.030880 0.749873 0.067 Uiso 1 1 calc R U . . .
C8 C 0.375(3) 1.200(4) 0.853(3) 0.078(10) Uiso 1 1 d . . . . .
H8 H 0.377004 1.273769 0.876824 0.093 Uiso 1 1 calc R U . . .
C9 C 0.458(3) 1.174(4) 0.877(4) 0.075(10) Uiso 1 1 d . . . . .
H9 H 0.526767 1.228833 0.938628 0.090 Uiso 1 1 calc R U . . .
C3 C 0.186(3) 0.854(4) 0.516(3) 0.049(9) Uiso 1 1 d . . . . .
C1 C 0.099(3) 0.766(4) 0.647(3) 0.049(8) Uiso 1 1 d . . . . .
B1 B 0.494(5) 0.992(7) 0.796(6) 0.087(14) Uiso 1 1 d . . . . .
H1 H 0.572281 1.041434 0.851474 0.104 Uiso 1 1 calc R U . . .
P1 P 0.2573(8) 0.4420(14) 0.9421(9) 0.071(3) Uiso 1 1 d D U . . .
F3 F 0.290(2) 0.554(3) 0.918(2) 0.185(12) Uiso 1 1 d D U . . .
F2 F 0.322(2) 0.415(4) 0.8541(19) 0.187(12) Uiso 1 1 d D U . . .
F1 F 0.148(2) 0.392(4) 0.8395(19) 0.180(11) Uiso 1 1 d D U . . .
F6 F 0.249(3) 0.346(3) 0.982(3) 0.236(16) Uiso 1 1 d D U . . .
F5 F 0.1784(19) 0.465(3) 1.016(2) 0.173(10) Uiso 1 1 d D U . . .
F4 F 0.3831(19) 0.534(3) 1.039(2) 0.181(11) Uiso 1 1 d D U . . .
O3 O 0.859(2) 0.997(3) 0.651(3) 0.114(9) Uiso 1 1 d D . . . .
H3 H 0.816189 0.934054 0.650745 0.171 Uiso 1 1 calc R U . . .
C35 C 0.972(3) 1.016(5) 0.664(4) 0.102(12) Uiso 1 1 d D . . . .
H35A H 0.970275 0.945110 0.659827 0.123 Uiso 1 1 calc R U . . .
H35B H 1.027450 1.088284 0.733834 0.123 Uiso 1 1 calc R U . . .
H35C H 0.995700 1.026931 0.606619 0.123 Uiso 1 1 calc R U . . .
O1 O 0.550(2) 0.645(3) 0.566(3) 0.108(9) Uiso 1 1 d . . . . .
C33 C -0.088(3) 0.251(4) -0.095(3) 0.064(9) Uiso 1 1 d . . . . .
H33 H -0.067108 0.197076 -0.135132 0.077 Uiso 1 1 calc R 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
Co1 N2 2.13(3) . ?
Co1 N16 2.13(3) . ?
Co1 N14 2.11(2) . ?
Co1 N12 2.05(3) . ?
Co1 N10 2.12(5) . ?
Co1 N1 2.21(5) 2_566 ?
Fe1 N4 1.99(3) . ?
Fe1 N8 1.84(5) . ?
Fe1 N6 1.95(2) . ?
Fe1 C2 1.89(3) . ?
Fe1 C3 1.89(6) . ?
Fe1 C1 1.92(4) . ?
O2 C27 1.22(5) . ?
N2 C2 1.14(3) . ?
N16 C30 1.40(5) . ?
N16 C28 1.44(4) . ?
N14 C26 1.27(4) . ?
N14 C24 1.32(5) . ?
N12 C17 1.24(4) . ?
N12 C19 1.33(8) . ?
N10 C13 1.47(11) . ?
N10 C15 1.30(3) . ?
N1 C1 1.03(5) . ?
N3 C3 1.04(8) . ?
N4 N5 1.34(3) . ?
N4 C4 1.29(8) . ?
N8 N9 1.36(4) . ?
N8 C10 1.59(10) . ?
N6 N7 1.36(2) . ?
N6 C7 1.23(3) . ?
N7 C9 1.29(4) . ?
N7 B1 1.59(6) . ?
N5 C6 1.48(6) . ?
N5 B1 1.47(8) . ?
N9 C12 1.33(14) . ?
N9 B1 1.39(14) . ?
N17 C29 1.37(3) . ?
N17 C28 1.32(5) . ?
N17 C33 1.41(4) . ?
N15 C26 1.34(3) . ?
N15 C25 1.26(6) . ?
N15 C31 1.46(4) . ?
N13 C17 1.51(8) . ?
N13 C18 1.47(7) . ?
N13 C22 1.51(3) . ?
N11 C14 1.52(8) . ?
N11 C15 1.24(7) . ?
N11 C20 1.62(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.46(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.29(6) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.15(5) . ?
C28 C27 1.57(5) . ?
C27 C26 1.44(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.39(4) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.23(4) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.47(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.15(8) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.40(9) . ?
C16 O1 1.33(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.50(6) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.59(10) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.33(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.26(6) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.47(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.31(6) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.57(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(4) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.635(14) . ?
P1 F2 1.631(13) . ?
P1 F1 1.611(13) . ?
P1 F6 1.641(14) . ?
P1 F5 1.633(13) . ?
P1 F4 1.602(13) . ?
O3 H3 0.8200 . ?
O3 C35 1.421(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N16 91.2(12) . . ?
N2 Co1 N1 94.5(13) . 2_566 ?
N16 Co1 N1 93.4(13) . 2_566 ?
N14 Co1 N2 174(2) . . ?
N14 Co1 N16 85.0(11) . . ?
N14 Co1 N10 83.6(12) . . ?
N14 Co1 N1 90.8(12) . 2_566 ?
N12 Co1 N2 84.5(12) . . ?
N12 Co1 N16 173.4(15) . . ?
N12 Co1 N14 98.7(11) . . ?
N12 Co1 N10 82.4(17) . . ?
N12 Co1 N1 92.0(15) . 2_566 ?
N10 Co1 N2 91.5(13) . . ?
N10 Co1 N16 92.7(17) . . ?
N10 Co1 N1 171.4(16) . 2_566 ?
N8 Fe1 N4 88.3(17) . . ?
N8 Fe1 N6 87.6(16) . . ?
N8 Fe1 C2 92.7(17) . . ?
N8 Fe1 C3 179(2) . . ?
N8 Fe1 C1 88.5(19) . . ?
N6 Fe1 N4 88.7(11) . . ?
C2 Fe1 N4 88.4(13) . . ?
C2 Fe1 N6 177.0(16) . . ?
C2 Fe1 C3 88.2(17) . . ?
C2 Fe1 C1 87.2(14) . . ?
C3 Fe1 N4 90.6(18) . . ?
C3 Fe1 N6 91.4(16) . . ?
C3 Fe1 C1 93(2) . . ?
C1 Fe1 N4 174.4(17) . . ?
C1 Fe1 N6 95.8(13) . . ?
C2 N2 Co1 155.5(19) . . ?
C30 N16 Co1 125.6(19) . . ?
C30 N16 C28 103(3) . . ?
C28 N16 Co1 131(3) . . ?
C26 N14 Co1 134(3) . . ?
C26 N14 C24 104(3) . . ?
C24 N14 Co1 122(2) . . ?
C17 N12 Co1 129(5) . . ?
C17 N12 C19 107(4) . . ?
C19 N12 Co1 120.4(18) . . ?
C13 N10 Co1 122(2) . . ?
C15 N10 Co1 137(4) . . ?
C15 N10 C13 98(5) . . ?
C1 N1 Co1 162(3) . 2_566 ?
N5 N4 Fe1 115(3) . . ?
C4 N4 Fe1 137(2) . . ?
C4 N4 N5 108(3) . . ?
N9 N8 Fe1 118(5) . . ?
N9 N8 C10 109(5) . . ?
C10 N8 Fe1 132(2) . . ?
N7 N6 Fe1 121.2(16) . . ?
C7 N6 Fe1 131.1(19) . . ?
C7 N6 N7 107(2) . . ?
N6 N7 B1 117(3) . . ?
C9 N7 N6 111(2) . . ?
C9 N7 B1 131(3) . . ?
N4 N5 C6 104(4) . . ?
N4 N5 B1 125(3) . . ?
C6 N5 B1 129(4) . . ?
N8 N9 B1 127(8) . . ?
C12 N9 N8 102(8) . . ?
C12 N9 B1 130(5) . . ?
C29 N17 C33 127(4) . . ?
C28 N17 C29 109(3) . . ?
C28 N17 C33 125(3) . . ?
C26 N15 C31 131(4) . . ?
C25 N15 C26 107(3) . . ?
C25 N15 C31 122(3) . . ?
C17 N13 C22 123(5) . . ?
C18 N13 C17 111(3) . . ?
C18 N13 C22 125(4) . . ?
C14 N11 C20 107(5) . . ?
C15 N11 C14 112(4) . . ?
C15 N11 C20 139(4) . . ?
N11 C14 H14 133.4 . . ?
C13 C14 N11 93(6) . . ?
C13 C14 H14 133.4 . . ?
N16 C30 H30 124.8 . . ?
C29 C30 N16 110(3) . . ?
C29 C30 H30 124.8 . . ?
N17 C29 H29 125.4 . . ?
C30 C29 N17 109(4) . . ?
C30 C29 H29 125.4 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 C27 119(4) . . ?
N17 C28 N16 108(3) . . ?
N17 C28 C27 132(3) . . ?
O2 C27 C28 108(4) . . ?
O2 C27 C26 128(3) . . ?
C26 C27 C28 123(3) . . ?
N14 C26 N15 113(3) . . ?
N14 C26 C27 127(2) . . ?
N15 C26 C27 120(3) . . ?
N15 C25 H25 126.5 . . ?
N15 C25 C24 107(3) . . ?
C24 C25 H25 126.5 . . ?
N14 C24 C25 108(4) . . ?
N14 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
N15 C31 H31 117.3 . . ?
C32 C31 N15 125(5) . . ?
C32 C31 H31 117.3 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 H13 122.7 . . ?
C14 C13 N10 115(4) . . ?
C14 C13 H13 122.7 . . ?
N2 C2 Fe1 179(3) . . ?
N10 C15 C16 115(5) . . ?
N11 C15 N10 119(5) . . ?
N11 C15 C16 126(3) . . ?
N11 C20 H20 117.4 . . ?
C21 C20 N11 125(4) . . ?
C21 C20 H20 117.4 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C17 C16 C15 125(4) . . ?
O1 C16 C15 113(5) . . ?
O1 C16 C17 123(6) . . ?
N12 C17 N13 109(6) . . ?
N12 C17 C16 129(5) . . ?
C16 C17 N13 121(3) . . ?
N12 C19 H19 120.5 . . ?
N12 C19 C18 119(3) . . ?
C18 C19 H19 120.5 . . ?
N13 C18 C19 92(4) . . ?
N13 C18 H18 133.9 . . ?
C19 C18 H18 133.9 . . ?
N13 C22 H22 125.0 . . ?
N13 C22 C23 110(5) . . ?
C23 C22 H22 125.0 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 124.3 . . ?
N4 C4 C5 111(4) . . ?
C5 C4 H4 124.3 . . ?
C4 C5 H5 125.3 . . ?
C6 C5 C4 109(5) . . ?
C6 C5 H5 125.3 . . ?
N5 C6 H6 126.9 . . ?
C5 C6 N5 106(4) . . ?
C5 C6 H6 126.9 . . ?
N9 C12 H12 120.6 . . ?
N9 C12 C11 119(4) . . ?
C11 C12 H12 120.6 . . ?
C12 C11 H11 128.5 . . ?
C10 C11 C12 103(7) . . ?
C10 C11 H11 128.5 . . ?
N8 C10 H10 126.9 . . ?
C11 C10 N8 106(4) . . ?
C11 C10 H10 126.9 . . ?
N6 C7 H7 124.8 . . ?
N6 C7 C8 110(2) . . ?
C8 C7 H7 124.8 . . ?
C7 C8 H8 132.6 . . ?
C9 C8 C7 95(3) . . ?
C9 C8 H8 132.6 . . ?
N7 C9 C8 112(3) . . ?
N7 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
N3 C3 Fe1 176(4) . . ?
N1 C1 Fe1 176(3) . . ?
N7 B1 H1 114.6 . . ?
N5 B1 N7 104(6) . . ?
N5 B1 H1 114.6 . . ?
N9 B1 N7 105(4) . . ?
N9 B1 N5 102(4) . . ?
N9 B1 H1 114.6 . . ?
F3 P1 F6 169.7(16) . . ?
F2 P1 F3 78(2) . . ?
F2 P1 F6 101(2) . . ?
F2 P1 F5 171.6(13) . . ?
F1 P1 F3 72.8(19) . . ?
F1 P1 F2 86.0(12) . . ?
F1 P1 F6 117(2) . . ?
F1 P1 F5 85.7(15) . . ?
F5 P1 F3 98.4(17) . . ?
F5 P1 F6 84.2(13) . . ?
F4 P1 F3 86.3(13) . . ?
F4 P1 F2 89.0(14) . . ?
F4 P1 F1 159(2) . . ?
F4 P1 F6 83.5(18) . . ?
F4 P1 F5 98.2(15) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 H33 120.0 . . ?
C34 C33 N17 120(3) . . ?
C34 C33 H33 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 -180(3) . . . . ?
Co1 N16 C28 N17 177(3) . . . . ?
Co1 N16 C28 C27 5(6) . . . . ?
Co1 N14 C26 N15 167(3) . . . . ?
Co1 N14 C26 C27 -14(7) . . . . ?
Co1 N14 C24 C25 -166(3) . . . . ?
Co1 N12 C17 N13 170.1(18) . . . . ?
Co1 N12 C17 C16 -26(6) . . . . ?
Co1 N12 C19 C18 -173.4(19) . . . . ?
Co1 N10 C13 C14 -179.2(19) . . . . ?
Co1 N10 C15 N11 -175(3) . . . . ?
Co1 N10 C15 C16 8(5) . . . . ?
Fe1 N4 N5 C6 -173(3) . . . . ?
Fe1 N4 N5 B1 -6(7) . . . . ?
Fe1 N4 C4 C5 176(4) . . . . ?
Fe1 N8 N9 C12 171(2) . . . . ?
Fe1 N8 N9 B1 -2(5) . . . . ?
Fe1 N8 C10 C11 -170.9(18) . . . . ?
Fe1 N6 N7 C9 -177(4) . . . . ?
Fe1 N6 N7 B1 -8(7) . . . . ?
Fe1 N6 C7 C8 -172(4) . . . . ?
O2 C27 C26 N14 -177(5) . . . . ?
O2 C27 C26 N15 2(8) . . . . ?
N16 C30 C29 N17 2(6) . . . . ?
N16 C28 C27 O2 179(4) . . . . ?
N16 C28 C27 C26 -12(7) . . . . ?
N12 C19 C18 N13 7(4) . . . . ?
N10 C15 C16 C17 -8(5) . . . . ?
N10 C15 C16 O1 170(3) . . . . ?
N4 Fe1 N8 N9 45(2) . . . . ?
N4 Fe1 N8 C10 -143(2) . . . . ?
N4 N5 C6 C5 -6(5) . . . . ?
N4 N5 B1 N7 -54(8) . . . . ?
N4 N5 B1 N9 56(7) . . . . ?
N4 C4 C5 C6 -8(7) . . . . ?
N8 N9 C12 C11 3(4) . . . . ?
N8 N9 B1 N7 55(6) . . . . ?
N8 N9 B1 N5 -53(5) . . . . ?
N6 Fe1 N8 N9 -44(2) . . . . ?
N6 Fe1 N8 C10 128(2) . . . . ?
N6 N7 C9 C8 -12(7) . . . . ?
N6 N7 B1 N5 61(7) . . . . ?
N6 N7 B1 N9 -46(8) . . . . ?
N6 C7 C8 C9 -21(6) . . . . ?
N7 N6 C7 C8 16(6) . . . . ?
N5 N4 C4 C5 4(6) . . . . ?
N9 N8 C10 C11 2(3) . . . . ?
N9 C12 C11 C10 -2(4) . . . . ?
N17 C28 C27 O2 10(8) . . . . ?
N17 C28 C27 C26 179(5) . . . . ?
N15 C25 C24 N14 -9(5) . . . . ?
N11 C14 C13 N10 -12(4) . . . . ?
N11 C15 C16 C17 175(4) . . . . ?
N11 C15 C16 O1 -6(5) . . . . ?
C14 N11 C15 N10 10(4) . . . . ?
C14 N11 C15 C16 -173(3) . . . . ?
C14 N11 C20 C21 -42(6) . . . . ?
C30 N16 C28 N17 -4(5) . . . . ?
C30 N16 C28 C27 -176(4) . . . . ?
C29 N17 C28 N16 5(5) . . . . ?
C29 N17 C28 C27 176(6) . . . . ?
C29 N17 C33 C34 -13(9) . . . . ?
C28 N16 C30 C29 1(5) . . . . ?
C28 N17 C29 C30 -5(6) . . . . ?
C28 N17 C33 C34 170(6) . . . . ?
C28 C27 C26 N14 17(8) . . . . ?
C28 C27 C26 N15 -164(5) . . . . ?
C26 N14 C24 C25 11(5) . . . . ?
C26 N15 C25 C24 4(5) . . . . ?
C26 N15 C31 C32 -174(4) . . . . ?
C25 N15 C26 N14 3(6) . . . . ?
C25 N15 C26 C27 -176(4) . . . . ?
C25 N15 C31 C32 13(7) . . . . ?
C24 N14 C26 N15 -9(5) . . . . ?
C24 N14 C26 C27 170(4) . . . . ?
C31 N15 C26 N14 -171(4) . . . . ?
C31 N15 C26 C27 10(7) . . . . ?
C31 N15 C25 C24 178(4) . . . . ?
C13 N10 C15 N11 -17(4) . . . . ?
C13 N10 C15 C16 167(3) . . . . ?
C2 Fe1 N8 N9 133(2) . . . . ?
C2 Fe1 N8 C10 -55(3) . . . . ?
C15 N10 C13 C14 18(4) . . . . ?
C15 N11 C14 C13 2(3) . . . . ?
C15 N11 C20 C21 154(6) . . . . ?
C15 C16 C17 N12 19(7) . . . . ?
C15 C16 C17 N13 -179(4) . . . . ?
C20 N11 C14 C13 -167(2) . . . . ?
C20 N11 C15 N10 174(3) . . . . ?
C20 N11 C15 C16 -10(7) . . . . ?
C17 N12 C19 C18 -13(5) . . . . ?
C17 N13 C18 C19 1(3) . . . . ?
C17 N13 C22 C23 -168(2) . . . . ?
C19 N12 C17 N13 12(4) . . . . ?
C19 N12 C17 C16 175(5) . . . . ?
C18 N13 C17 N12 -8(3) . . . . ?
C18 N13 C17 C16 -173(4) . . . . ?
C18 N13 C22 C23 22(4) . . . . ?
C22 N13 C17 N12 -179(2) . . . . ?
C22 N13 C17 C16 16(5) . . . . ?
C22 N13 C18 C19 171(3) . . . . ?
C4 N4 N5 C6 1(5) . . . . ?
C4 N4 N5 B1 168(7) . . . . ?
C4 C5 C6 N5 8(6) . . . . ?
C6 N5 B1 N7 110(5) . . . . ?
C6 N5 B1 N9 -140(5) . . . . ?
C12 N9 B1 N7 -116(5) . . . . ?
C12 N9 B1 N5 136(4) . . . . ?
C12 C11 C10 N8 0(3) . . . . ?
C10 N8 N9 C12 -2(3) . . . . ?
C10 N8 N9 B1 -176(4) . . . . ?
C7 N6 N7 C9 -3(7) . . . . ?
C7 N6 N7 B1 165(6) . . . . ?
C7 C8 C9 N7 19(6) . . . . ?
C9 N7 B1 N5 -134(6) . . . . ?
C9 N7 B1 N9 119(7) . . . . ?
C1 Fe1 N8 N9 -140(2) . . . . ?
C1 Fe1 N8 C10 32(2) . . . . ?
B1 N7 C9 C8 -179(7) . . . . ?
B1 N5 C6 C5 -172(7) . . . . ?
B1 N9 C12 C11 176(3) . . . . ?
O1 C16 C17 N12 -159(4) . . . . ?
O1 C16 C17 N13 3(5) . . . . ?
C33 N17 C29 C30 178(4) . . . . ?
C33 N17 C28 N16 -177(4) . . . . ?
C33 N17 C28 C27 -7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_ATOM007_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was refined only with isotropic atoms because 
the experiment was done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space leading to a low Data parameters ratio 
;
_vrf_PLAT029_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT210_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT911_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT002_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT003_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT172_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT176_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT178_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT187_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT860_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT933_mo_all_good_c13_0p17gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_all_good_c13_0gpa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355120'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.09(2)
_cell_length_b                   14.44(3)
_cell_length_c                   14.72(3)
_cell_angle_alpha                115.16(6)
_cell_angle_beta                 95.10(8)
_cell_angle_gamma                116.90(7)
_cell_volume                     2267(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    575
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.91
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2367
_diffrn_reflns_av_unetI/netI     0.2260
_diffrn_reflns_Laue_measured_fraction_full 0.263
_diffrn_reflns_Laue_measured_fraction_max 0.263
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12004
_diffrn_reflns_point_group_measured_fraction_full 0.263
_diffrn_reflns_point_group_measured_fraction_max 0.263
_diffrn_reflns_theta_full        25.184
_diffrn_reflns_theta_max         25.184
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.263
_diffrn_measured_fraction_theta_max 0.263
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                857
_reflns_number_total             2146
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.1193
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3010
_refine_ls_wR_factor_ref         0.3870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C15-N11
 1.37 with sigma of 0.02
 C14-N11
 1.37 with sigma of 0.02
 C13-N10
 1.37 with sigma of 0.02
 C35-O3
 1.43 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F1-F2 \\sim F3-F4 \\sim F5-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1480(4) 0.4048(5) 0.3416(4) 0.0569(15) Uiso 1 1 d . . . . .
Fe1 Fe 0.2381(4) 0.8237(6) 0.6216(4) 0.0598(16) Uiso 1 1 d . . . . .
O2 O 0.0275(18) 0.137(3) -0.045(2) 0.087(7) Uiso 1 1 d . . . . .
N2 N 0.1465(18) 0.562(3) 0.440(2) 0.056(6) Uiso 1 1 d . . . . .
N16 N 0.0557(18) 0.375(3) 0.1984(19) 0.047(6) Uiso 1 1 d . . . . .
N14 N 0.158(2) 0.260(3) 0.232(2) 0.065(7) Uiso 1 1 d . . . . .
N12 N 0.246(2) 0.445(3) 0.487(2) 0.040(6) Uiso 1 1 d . . . . .
N10 N 0.306(2) 0.512(3) 0.341(3) 0.068(9) Uiso 1 1 d D . . . .
N1 N 0.014(2) 0.724(3) 0.649(2) 0.066(7) Uiso 1 1 d . . . . .
N3 N 0.155(3) 0.880(5) 0.449(3) 0.123(12) Uiso 1 1 d . . . . .
N4 N 0.386(2) 0.878(3) 0.603(3) 0.071(7) Uiso 1 1 d . . . . .
N8 N 0.296(3) 0.802(5) 0.724(3) 0.079(11) Uiso 1 1 d . . . . .
N6 N 0.303(2) 0.992(3) 0.740(2) 0.068(7) Uiso 1 1 d . . . . .
N7 N 0.412(2) 1.057(3) 0.809(2) 0.069(7) Uiso 1 1 d . . . . .
N5 N 0.484(3) 0.949(4) 0.687(3) 0.087(9) Uiso 1 1 d . . . . .
N9 N 0.411(5) 0.888(7) 0.802(5) 0.109(12) Uiso 1 1 d . . . . .
N17 N -0.032(2) 0.317(3) 0.028(2) 0.076(8) Uiso 1 1 d . . . . .
N15 N 0.171(2) 0.122(3) 0.093(2) 0.070(8) Uiso 1 1 d . . . . .
N13 N 0.384(2) 0.546(3) 0.640(3) 0.052(7) Uiso 1 1 d . . . . .
N11 N 0.493(3) 0.645(3) 0.381(2) 0.075(8) Uiso 1 1 d D . . . .
C14 C 0.445(4) 0.627(4) 0.283(3) 0.135(16) Uiso 1 1 d D . . . .
H14 H 0.478126 0.655574 0.241076 0.162 Uiso 1 1 calc R U . . .
C30 C 0.016(3) 0.445(4) 0.196(3) 0.079(10) Uiso 1 1 d . . . . .
H30 H 0.026064 0.510415 0.258268 0.095 Uiso 1 1 calc R U . . .
C29 C -0.041(3) 0.411(4) 0.096(3) 0.075(10) Uiso 1 1 d . . . . .
H29 H -0.076822 0.443815 0.078526 0.090 Uiso 1 1 calc R U . . .
C34 C -0.142(4) 0.263(5) -0.129(4) 0.133(15) Uiso 1 1 d . . . . .
H34A H -0.164483 0.315034 -0.092411 0.160 Uiso 1 1 calc R U . . .
H34B H -0.169596 0.217763 -0.203745 0.160 Uiso 1 1 calc R U . . .
C28 C 0.029(3) 0.302(4) 0.090(3) 0.072(9) Uiso 1 1 d . . . . .
C27 C 0.064(3) 0.212(4) 0.055(3) 0.087(10) Uiso 1 1 d . . . . .
C26 C 0.128(3) 0.196(4) 0.128(3) 0.074(9) Uiso 1 1 d . . . . .
C25 C 0.220(3) 0.134(4) 0.177(3) 0.074(10) Uiso 1 1 d . . . . .
H25 H 0.260148 0.097435 0.178268 0.089 Uiso 1 1 calc R U . . .
C24 C 0.208(3) 0.210(4) 0.271(3) 0.073(9) Uiso 1 1 d . . . . .
H24 H 0.226463 0.222852 0.339339 0.088 Uiso 1 1 calc R U . . .
C31 C 0.174(3) 0.062(4) -0.014(3) 0.102(12) Uiso 1 1 d . . . . .
H31 H 0.155307 0.077873 -0.065440 0.123 Uiso 1 1 calc R U . . .
C32 C 0.205(3) -0.019(4) -0.033(3) 0.097(11) Uiso 1 1 d . . . . .
H32A H 0.222819 -0.032552 0.020651 0.116 Uiso 1 1 calc R U . . .
H32B H 0.208664 -0.060850 -0.099708 0.116 Uiso 1 1 calc R U . . .
C13 C 0.327(3) 0.547(4) 0.269(4) 0.103(15) Uiso 1 1 d D . . . .
H13 H 0.267591 0.521961 0.212398 0.123 Uiso 1 1 calc R U . . .
C2 C 0.178(2) 0.660(3) 0.510(3) 0.058(8) Uiso 1 1 d . . . . .
C15 C 0.413(3) 0.574(3) 0.409(3) 0.066(10) Uiso 1 1 d D . . . .
C20 C 0.628(3) 0.744(4) 0.433(3) 0.076(10) Uiso 1 1 d . . . . .
H20 H 0.662909 0.797062 0.506491 0.092 Uiso 1 1 calc R U . . .
C21 C 0.682(3) 0.750(5) 0.374(4) 0.090(11) Uiso 1 1 d . . . . .
H21A H 0.645525 0.696721 0.300466 0.108 Uiso 1 1 calc R U . . .
H21B H 0.759508 0.806632 0.402588 0.108 Uiso 1 1 calc R U . . .
C16 C 0.436(3) 0.580(5) 0.511(3) 0.071(10) Uiso 1 1 d . . . . .
C17 C 0.348(3) 0.527(4) 0.543(3) 0.062(10) Uiso 1 1 d . . . . .
C19 C 0.196(3) 0.402(4) 0.556(3) 0.056(9) Uiso 1 1 d . . . . .
H19 H 0.119436 0.346114 0.535915 0.067 Uiso 1 1 calc R U . . .
C18 C 0.278(3) 0.455(4) 0.657(3) 0.078(10) Uiso 1 1 d . . . . .
H18 H 0.271605 0.441204 0.712969 0.093 Uiso 1 1 calc R U . . .
C22 C 0.496(4) 0.629(5) 0.719(4) 0.091(11) Uiso 1 1 d . . . . .
H22 H 0.556499 0.692958 0.718429 0.110 Uiso 1 1 calc R U . . .
C23 C 0.499(4) 0.593(5) 0.813(4) 0.086(11) Uiso 1 1 d . . . . .
H23A H 0.434666 0.527734 0.806750 0.103 Uiso 1 1 calc R U . . .
H23B H 0.565885 0.638150 0.870831 0.103 Uiso 1 1 calc R U . . .
C4 C 0.418(3) 0.859(4) 0.516(4) 0.092(11) Uiso 1 1 d . . . . .
H4 H 0.367177 0.810768 0.446024 0.111 Uiso 1 1 calc R U . . .
C5 C 0.532(4) 0.917(5) 0.540(4) 0.115(14) Uiso 1 1 d . . . . .
H5 H 0.571144 0.917627 0.492649 0.138 Uiso 1 1 calc R U . . .
C6 C 0.575(3) 0.971(4) 0.639(3) 0.088(11) Uiso 1 1 d . . . . .
H6 H 0.651973 1.018083 0.677649 0.105 Uiso 1 1 calc R U . . .
C12 C 0.413(5) 0.841(7) 0.868(4) 0.098(14) Uiso 1 1 d . . . . .
H12 H 0.477474 0.879705 0.925986 0.118 Uiso 1 1 calc R U . . .
C11 C 0.314(4) 0.734(5) 0.842(4) 0.104(14) Uiso 1 1 d . . . . .
H11 H 0.298745 0.687772 0.874028 0.124 Uiso 1 1 calc R U . . .
C10 C 0.249(3) 0.717(5) 0.760(4) 0.068(13) Uiso 1 1 d . . . . .
H10 H 0.173381 0.651407 0.724825 0.081 Uiso 1 1 calc R U . . .
C7 C 0.266(3) 1.062(5) 0.763(4) 0.097(11) Uiso 1 1 d . . . . .
H7 H 0.194402 1.037349 0.726279 0.116 Uiso 1 1 calc R U . . .
C8 C 0.350(3) 1.185(4) 0.855(3) 0.098(12) Uiso 1 1 d . . . . .
H8 H 0.345483 1.253012 0.888865 0.118 Uiso 1 1 calc R U . . .
C9 C 0.440(3) 1.170(4) 0.877(3) 0.083(10) Uiso 1 1 d . . . . .
H9 H 0.509143 1.231105 0.932559 0.100 Uiso 1 1 calc R U . . .
C3 C 0.191(3) 0.866(5) 0.510(3) 0.078(11) Uiso 1 1 d . . . . .
C1 C 0.097(3) 0.761(4) 0.642(3) 0.057(8) Uiso 1 1 d . . . . .
B1 B 0.476(5) 0.995(7) 0.799(6) 0.089(15) Uiso 1 1 d . . . . .
H1 H 0.551674 1.049789 0.854397 0.107 Uiso 1 1 calc R U . . .
P1 P 0.2599(9) 0.4556(14) 0.9482(9) 0.078(3) Uiso 1 1 d D U . . .
F3 F 0.297(2) 0.569(2) 0.928(2) 0.196(12) Uiso 1 1 d D U . . .
F2 F 0.321(2) 0.427(4) 0.8590(19) 0.229(14) Uiso 1 1 d D U . . .
F1 F 0.154(2) 0.407(4) 0.8506(19) 0.203(12) Uiso 1 1 d D U . . .
F6 F 0.234(3) 0.344(3) 0.969(3) 0.33(2) Uiso 1 1 d D U . . .
F5 F 0.187(2) 0.482(4) 1.025(2) 0.240(15) Uiso 1 1 d D U . . .
F4 F 0.383(2) 0.541(3) 1.040(2) 0.195(12) Uiso 1 1 d D U . . .
O3 O 0.865(2) 1.010(4) 0.650(3) 0.147(11) Uiso 1 1 d D . . . .
H3 H 0.823440 0.948053 0.649930 0.220 Uiso 1 1 calc R U . . .
C35 C 0.976(3) 1.032(6) 0.663(4) 0.144(16) Uiso 1 1 d D . . . .
H35A H 0.987798 0.992808 0.697766 0.173 Uiso 1 1 calc R U . . .
H35B H 1.031866 1.118019 0.705817 0.173 Uiso 1 1 calc R U . . .
H35C H 0.983784 0.999356 0.594020 0.173 Uiso 1 1 calc R U . . .
O1 O 0.551(2) 0.651(3) 0.564(2) 0.116(9) Uiso 1 1 d . . . . .
C33 C -0.077(3) 0.254(5) -0.081(4) 0.099(12) Uiso 1 1 d . . . . .
H33 H -0.055150 0.201134 -0.119499 0.118 Uiso 1 1 calc R 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
Co1 N2 2.12(2) . ?
Co1 N16 2.13(3) . ?
Co1 N14 2.10(2) . ?
Co1 N12 2.12(3) . ?
Co1 N10 2.06(4) . ?
Co1 N1 2.26(4) 2_566 ?
Fe1 N4 1.96(4) . ?
Fe1 N8 1.86(7) . ?
Fe1 N6 1.97(2) . ?
Fe1 C2 1.91(3) . ?
Fe1 C3 2.12(7) . ?
Fe1 C1 1.89(5) . ?
O2 C27 1.28(4) . ?
N2 C2 1.17(3) . ?
N16 C30 1.37(5) . ?
N16 C28 1.39(4) . ?
N14 C26 1.30(4) . ?
N14 C24 1.45(6) . ?
N12 C17 1.26(3) . ?
N12 C19 1.48(9) . ?
N10 C13 1.36(2) . ?
N10 C15 1.35(3) . ?
N1 C1 1.08(5) . ?
N3 C3 1.13(8) . ?
N4 N5 1.35(3) . ?
N4 C4 1.36(8) . ?
N8 N9 1.46(5) . ?
N8 C10 1.44(11) . ?
N6 N7 1.37(2) . ?
N6 C7 1.27(4) . ?
N7 C9 1.34(4) . ?
N7 B1 1.52(6) . ?
N5 C6 1.49(6) . ?
N5 B1 1.52(9) . ?
N9 C12 1.40(17) . ?
N9 B1 1.43(16) . ?
N17 C29 1.36(3) . ?
N17 C28 1.35(6) . ?
N17 C33 1.36(5) . ?
N15 C26 1.40(3) . ?
N15 C25 1.26(6) . ?
N15 C31 1.45(5) . ?
N13 C17 1.33(6) . ?
N13 C18 1.62(8) . ?
N13 C22 1.43(4) . ?
N11 C14 1.39(2) . ?
N11 C15 1.37(2) . ?
N11 C20 1.61(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.47(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.36(6) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.20(6) . ?
C28 C27 1.49(5) . ?
C27 C26 1.51(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.44(4) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.36(5) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.46(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.20(8) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.38(9) . ?
C16 O1 1.37(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.43(5) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.68(11) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.35(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.24(6) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.39(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.31(7) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.47(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.40(4) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.646(14) . ?
P1 F2 1.643(14) . ?
P1 F1 1.618(13) . ?
P1 F6 1.644(14) . ?
P1 F5 1.636(14) . ?
P1 F4 1.602(13) . ?
O3 H3 0.8200 . ?
O3 C35 1.433(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N16 93.0(11) . . ?
N2 Co1 N1 94.0(12) . 2_566 ?
N16 Co1 N1 91.4(12) . 2_566 ?
N14 Co1 N2 172.4(19) . . ?
N14 Co1 N16 82.3(11) . . ?
N14 Co1 N12 99.5(11) . . ?
N14 Co1 N1 92.1(13) . 2_566 ?
N12 Co1 N2 84.9(11) . . ?
N12 Co1 N16 176.8(15) . . ?
N12 Co1 N1 91.1(15) . 2_566 ?
N10 Co1 N2 90.7(12) . . ?
N10 Co1 N16 95.2(16) . . ?
N10 Co1 N14 83.8(13) . . ?
N10 Co1 N12 82.4(17) . . ?
N10 Co1 N1 171.7(15) . 2_566 ?
N4 Fe1 N6 88.3(12) . . ?
N4 Fe1 C3 89(2) . . ?
N8 Fe1 N4 86(2) . . ?
N8 Fe1 N6 85.6(17) . . ?
N8 Fe1 C2 92.4(19) . . ?
N8 Fe1 C3 174(2) . . ?
N8 Fe1 C1 89(2) . . ?
N6 Fe1 C3 90.6(17) . . ?
C2 Fe1 N4 91.2(14) . . ?
C2 Fe1 N6 178.0(17) . . ?
C2 Fe1 C3 91.3(18) . . ?
C1 Fe1 N4 174(2) . . ?
C1 Fe1 N6 94.5(13) . . ?
C1 Fe1 C2 85.8(15) . . ?
C1 Fe1 C3 96.2(18) . . ?
C2 N2 Co1 160.1(18) . . ?
C30 N16 Co1 123.9(19) . . ?
C30 N16 C28 99(3) . . ?
C28 N16 Co1 136(2) . . ?
C26 N14 Co1 136(3) . . ?
C26 N14 C24 104(3) . . ?
C24 N14 Co1 120(2) . . ?
C17 N12 Co1 129(4) . . ?
C17 N12 C19 105(3) . . ?
C19 N12 Co1 123.9(18) . . ?
C13 N10 Co1 126(3) . . ?
C15 N10 Co1 134(4) . . ?
C15 N10 C13 100(4) . . ?
C1 N1 Co1 159(4) . 2_566 ?
N5 N4 Fe1 122(3) . . ?
N5 N4 C4 105(3) . . ?
C4 N4 Fe1 133(2) . . ?
N9 N8 Fe1 123(6) . . ?
C10 N8 Fe1 135(3) . . ?
C10 N8 N9 101(5) . . ?
N7 N6 Fe1 119.3(16) . . ?
C7 N6 Fe1 131.9(19) . . ?
C7 N6 N7 108(2) . . ?
N6 N7 B1 119(3) . . ?
C9 N7 N6 108(2) . . ?
C9 N7 B1 132(3) . . ?
N4 N5 C6 105(3) . . ?
N4 N5 B1 117(3) . . ?
C6 N5 B1 138(3) . . ?
C12 N9 N8 104(8) . . ?
C12 N9 B1 140(6) . . ?
B1 N9 N8 115(8) . . ?
C29 N17 C33 126(4) . . ?
C28 N17 C29 107(3) . . ?
C28 N17 C33 128(3) . . ?
C26 N15 C31 126(4) . . ?
C25 N15 C26 105(3) . . ?
C25 N15 C31 129(3) . . ?
C17 N13 C18 108(3) . . ?
C17 N13 C22 129(5) . . ?
C22 N13 C18 123(5) . . ?
C14 N11 C20 112(4) . . ?
C15 N11 C14 112(3) . . ?
C15 N11 C20 136(3) . . ?
N11 C14 H14 131.9 . . ?
N11 C14 C13 96(4) . . ?
N16 C30 H30 122.7 . . ?
C29 C30 N16 115(3) . . ?
C29 C30 H30 122.7 . . ?
N17 C29 C30 105(4) . . ?
N17 C29 H29 127.5 . . ?
C30 C29 H29 127.5 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 C27 117(4) . . ?
N17 C28 N16 114(3) . . ?
N17 C28 C27 129(3) . . ?
O2 C27 C28 116(4) . . ?
O2 C27 C26 118(3) . . ?
C28 C27 C26 126(3) . . ?
N14 C26 N15 114(4) . . ?
N14 C26 C27 122(3) . . ?
N15 C26 C27 124(3) . . ?
N15 C25 H25 123.6 . . ?
N15 C25 C24 113(3) . . ?
C24 C25 H25 123.6 . . ?
N14 C24 H24 128.7 . . ?
C25 C24 N14 103(4) . . ?
C25 C24 H24 128.7 . . ?
N15 C31 H31 122.5 . . ?
C32 C31 N15 115(5) . . ?
C32 C31 H31 122.5 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 C14 118(4) . . ?
N10 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C2 Fe1 176(4) . . ?
N10 C15 N11 113(3) . . ?
N10 C15 C16 122(5) . . ?
N11 C15 C16 124(4) . . ?
N11 C20 H20 120.6 . . ?
C21 C20 N11 119(3) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C17 C16 C15 120(3) . . ?
O1 C16 C15 109(5) . . ?
O1 C16 C17 130(5) . . ?
N12 C17 N13 117(6) . . ?
N12 C17 C16 129(5) . . ?
N13 C17 C16 113(3) . . ?
N12 C19 H19 123.0 . . ?
C18 C19 N12 114(4) . . ?
C18 C19 H19 123.0 . . ?
N13 C18 H18 132.2 . . ?
C19 C18 N13 96(5) . . ?
C19 C18 H18 132.2 . . ?
N13 C22 H22 125.8 . . ?
N13 C22 C23 108(6) . . ?
C23 C22 H22 125.8 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 123.4 . . ?
C5 C4 N4 113(4) . . ?
C5 C4 H4 123.4 . . ?
C4 C5 H5 126.6 . . ?
C6 C5 C4 107(6) . . ?
C6 C5 H5 126.6 . . ?
N5 C6 H6 124.8 . . ?
C5 C6 N5 110(4) . . ?
C5 C6 H6 124.8 . . ?
N9 C12 H12 121.7 . . ?
C11 C12 N9 117(5) . . ?
C11 C12 H12 121.7 . . ?
C12 C11 H11 130.2 . . ?
C10 C11 C12 100(8) . . ?
C10 C11 H11 130.2 . . ?
N8 C10 H10 120.6 . . ?
C11 C10 N8 119(5) . . ?
C11 C10 H10 120.6 . . ?
N6 C7 H7 123.8 . . ?
N6 C7 C8 112(3) . . ?
C8 C7 H7 123.8 . . ?
C7 C8 H8 130.3 . . ?
C9 C8 C7 99(3) . . ?
C9 C8 H8 130.3 . . ?
N7 C9 C8 111(3) . . ?
N7 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
N3 C3 Fe1 173(6) . . ?
N1 C1 Fe1 177(4) . . ?
N7 B1 N5 108(6) . . ?
N7 B1 H1 111.4 . . ?
N5 B1 H1 111.4 . . ?
N9 B1 N7 109(5) . . ?
N9 B1 N5 105(4) . . ?
N9 B1 H1 111.4 . . ?
F2 P1 F3 78(2) . . ?
F2 P1 F6 99(2) . . ?
F1 P1 F3 74.4(19) . . ?
F1 P1 F2 86.3(13) . . ?
F1 P1 F6 109(2) . . ?
F1 P1 F5 86.4(16) . . ?
F6 P1 F3 175.0(17) . . ?
F5 P1 F3 98.4(19) . . ?
F5 P1 F2 172.6(16) . . ?
F5 P1 F6 85.6(14) . . ?
F4 P1 F3 86.7(13) . . ?
F4 P1 F2 88.3(15) . . ?
F4 P1 F1 161(2) . . ?
F4 P1 F6 90(2) . . ?
F4 P1 F5 98.0(17) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C33 N17 123(4) . . ?
C34 C33 H33 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 180(3) . . . . ?
Co1 N16 C28 N17 -179(3) . . . . ?
Co1 N16 C28 C27 5(7) . . . . ?
Co1 N14 C26 N15 169(4) . . . . ?
Co1 N14 C26 C27 -4(8) . . . . ?
Co1 N14 C24 C25 -169(3) . . . . ?
Co1 N12 C17 N13 169(2) . . . . ?
Co1 N12 C17 C16 -28(6) . . . . ?
Co1 N12 C19 C18 -171.6(18) . . . . ?
Co1 N10 C13 C14 178(2) . . . . ?
Co1 N10 C15 N11 -173(2) . . . . ?
Co1 N10 C15 C16 -3(4) . . . . ?
Fe1 N4 N5 C6 -178(4) . . . . ?
Fe1 N4 N5 B1 -4(7) . . . . ?
Fe1 N4 C4 C5 178(4) . . . . ?
Fe1 N8 N9 C12 175(2) . . . . ?
Fe1 N8 N9 B1 3(5) . . . . ?
Fe1 N8 C10 C11 -175(2) . . . . ?
Fe1 N6 N7 C9 176(4) . . . . ?
Fe1 N6 N7 B1 -6(7) . . . . ?
Fe1 N6 C7 C8 -174(4) . . . . ?
O2 C27 C26 N14 -173(5) . . . . ?
O2 C27 C26 N15 15(8) . . . . ?
N16 C30 C29 N17 -3(6) . . . . ?
N16 C28 C27 O2 172(5) . . . . ?
N16 C28 C27 C26 -2(8) . . . . ?
N12 C19 C18 N13 4(3) . . . . ?
N10 C15 C16 C17 -3(5) . . . . ?
N10 C15 C16 O1 -179(3) . . . . ?
N4 Fe1 N8 N9 42(3) . . . . ?
N4 Fe1 N8 C10 -146(4) . . . . ?
N4 N5 C6 C5 0(6) . . . . ?
N4 N5 B1 N7 -54(8) . . . . ?
N4 N5 B1 N9 63(6) . . . . ?
N4 C4 C5 C6 1(7) . . . . ?
N8 N9 C12 C11 1(4) . . . . ?
N8 N9 B1 N7 55(7) . . . . ?
N8 N9 B1 N5 -61(4) . . . . ?
N6 Fe1 N8 N9 -47(3) . . . . ?
N6 Fe1 N8 C10 125(4) . . . . ?
N6 N7 C9 C8 -1(7) . . . . ?
N6 N7 B1 N5 60(8) . . . . ?
N6 N7 B1 N9 -53(9) . . . . ?
N6 C7 C8 C9 1(7) . . . . ?
N7 N6 C7 C8 -1(7) . . . . ?
N5 N4 C4 C5 -1(6) . . . . ?
N9 N8 C10 C11 -2(4) . . . . ?
N9 C12 C11 C10 -2(4) . . . . ?
N17 C28 C27 O2 -3(9) . . . . ?
N17 C28 C27 C26 -177(5) . . . . ?
N15 C25 C24 N14 -10(6) . . . . ?
N11 C14 C13 N10 -6(4) . . . . ?
N11 C15 C16 C17 166(4) . . . . ?
N11 C15 C16 O1 -10(4) . . . . ?
C14 N11 C15 N10 -6(4) . . . . ?
C14 N11 C15 C16 -175(3) . . . . ?
C14 N11 C20 C21 -35(6) . . . . ?
C30 N16 C28 N17 -7(5) . . . . ?
C30 N16 C28 C27 178(5) . . . . ?
C29 N17 C28 N16 5(6) . . . . ?
C29 N17 C28 C27 -180(6) . . . . ?
C29 N17 C33 C34 -11(10) . . . . ?
C28 N16 C30 C29 6(5) . . . . ?
C28 N17 C29 C30 -1(5) . . . . ?
C28 N17 C33 C34 171(6) . . . . ?
C28 C27 C26 N14 1(8) . . . . ?
C28 C27 C26 N15 -171(5) . . . . ?
C26 N14 C24 C25 12(5) . . . . ?
C26 N15 C25 C24 3(6) . . . . ?
C26 N15 C31 C32 -171(4) . . . . ?
C25 N15 C26 N14 6(6) . . . . ?
C25 N15 C26 C27 179(5) . . . . ?
C25 N15 C31 C32 20(8) . . . . ?
C24 N14 C26 N15 -12(6) . . . . ?
C24 N14 C26 C27 175(4) . . . . ?
C31 N15 C26 N14 -165(5) . . . . ?
C31 N15 C26 C27 8(7) . . . . ?
C31 N15 C25 C24 174(5) . . . . ?
C13 N10 C15 N11 1(4) . . . . ?
C13 N10 C15 C16 172(3) . . . . ?
C2 Fe1 N8 N9 133(3) . . . . ?
C2 Fe1 N8 C10 -55(4) . . . . ?
C15 N10 C13 C14 3(4) . . . . ?
C15 N11 C14 C13 6(3) . . . . ?
C15 N11 C20 C21 146(6) . . . . ?
C15 C16 C17 N12 20(7) . . . . ?
C15 C16 C17 N13 -177(3) . . . . ?
C20 N11 C14 C13 -173(2) . . . . ?
C20 N11 C15 N10 174(3) . . . . ?
C20 N11 C15 C16 4(5) . . . . ?
C17 N12 C19 C18 -5(4) . . . . ?
C17 N13 C18 C19 -2(3) . . . . ?
C17 N13 C22 C23 -167(3) . . . . ?
C19 N12 C17 N13 4(4) . . . . ?
C19 N12 C17 C16 167(5) . . . . ?
C18 N13 C17 N12 -1(3) . . . . ?
C18 N13 C17 C16 -167(4) . . . . ?
C18 N13 C22 C23 12(3) . . . . ?
C22 N13 C17 N12 178(3) . . . . ?
C22 N13 C17 C16 12(5) . . . . ?
C22 N13 C18 C19 179(2) . . . . ?
C4 N4 N5 C6 1(5) . . . . ?
C4 N4 N5 B1 175(6) . . . . ?
C4 C5 C6 N5 0(6) . . . . ?
C6 N5 B1 N7 118(6) . . . . ?
C6 N5 B1 N9 -126(7) . . . . ?
C12 N9 B1 N7 -113(6) . . . . ?
C12 N9 B1 N5 131(7) . . . . ?
C12 C11 C10 N8 2(4) . . . . ?
C10 N8 N9 C12 0(3) . . . . ?
C10 N8 N9 B1 -171(4) . . . . ?
C7 N6 N7 C9 2(6) . . . . ?
C7 N6 N7 B1 180(7) . . . . ?
C7 C8 C9 N7 1(7) . . . . ?
C9 N7 B1 N5 -122(6) . . . . ?
C9 N7 B1 N9 124(7) . . . . ?
C1 Fe1 N8 N9 -141(3) . . . . ?
C1 Fe1 N8 C10 31(4) . . . . ?
B1 N7 C9 C8 -179(8) . . . . ?
B1 N5 C6 C5 -173(8) . . . . ?
B1 N9 C12 C11 169(5) . . . . ?
O1 C16 C17 N12 -166(3) . . . . ?
O1 C16 C17 N13 -2(6) . . . . ?
C33 N17 C29 C30 180(5) . . . . ?
C33 N17 C28 N16 -176(5) . . . . ?
C33 N17 C28 C27 -1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_ATOM007_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was refined only with isotropic atoms because 
the experiment was done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space leading to a low Data parameters ratio 
;
_vrf_PLAT029_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT210_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT911_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT002_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT003_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT172_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT176_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT178_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT187_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT860_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT933_mo_all_good_c13_0gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_allgood_c13_0p95gpa_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2355116'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.096(19)
_cell_length_b                   13.49(3)
_cell_length_c                   13.85(4)
_cell_angle_alpha                113.51(8)
_cell_angle_beta                 97.42(7)
_cell_angle_gamma                115.81(6)
_cell_volume                     1878(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    199
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.8287.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2015
_diffrn_reflns_av_unetI/netI     0.2528
_diffrn_reflns_Laue_measured_fraction_full 0.298
_diffrn_reflns_Laue_measured_fraction_max 0.295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7987
_diffrn_reflns_point_group_measured_fraction_full 0.298
_diffrn_reflns_point_group_measured_fraction_max 0.295
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.298
_diffrn_measured_fraction_theta_max 0.295
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                878
_reflns_number_total             2027
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2027
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2375
_refine_ls_R_factor_gt           0.1040
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1771P)²+1.2419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.3432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C35-O3
 1.43 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F1-F2 \\sim F3-F4 \\sim F5-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1355(3) 0.3972(5) 0.3309(4) 0.0366(12) Uiso 1 1 d . . . . .
Fe1 Fe 0.2500(3) 0.8283(5) 0.6175(4) 0.0409(13) Uiso 1 1 d . . . . .
O2 O 0.0063(15) 0.118(2) -0.0612(19) 0.052(5) Uiso 1 1 d . . . . .
N2 N 0.1250(17) 0.558(3) 0.432(2) 0.049(6) Uiso 1 1 d . . . . .
N16 N 0.0355(16) 0.370(3) 0.182(2) 0.038(5) Uiso 1 1 d . . . . .
N14 N 0.1450(16) 0.244(2) 0.2270(19) 0.030(5) Uiso 1 1 d . . . . .
N12 N 0.236(2) 0.441(3) 0.489(2) 0.044(6) Uiso 1 1 d . . . . .
N10 N 0.3066(18) 0.524(3) 0.335(3) 0.040(6) Uiso 1 1 d . . . . .
N1 N 0.0212(18) 0.733(3) 0.665(2) 0.039(6) Uiso 1 1 d . . . . .
N3 N 0.147(3) 0.884(4) 0.458(3) 0.083(10) Uiso 1 1 d . . . . .
N4 N 0.3966(18) 0.870(3) 0.586(2) 0.046(6) Uiso 1 1 d . . . . .
N8 N 0.314(3) 0.791(5) 0.727(3) 0.061(9) Uiso 1 1 d . . . . .
N6 N 0.3361(17) 1.004(3) 0.737(2) 0.043(6) Uiso 1 1 d . . . . .
N7 N 0.4527(18) 1.063(3) 0.806(2) 0.042(6) Uiso 1 1 d . . . . .
N5 N 0.507(2) 0.937(4) 0.668(3) 0.068(7) Uiso 1 1 d . . . . .
N9 N 0.433(3) 0.878(5) 0.797(4) 0.056(8) Uiso 1 1 d . . . . .
N17 N -0.0533(18) 0.312(3) 0.008(2) 0.049(6) Uiso 1 1 d . . . . .
N15 N 0.1690(18) 0.116(3) 0.089(2) 0.039(6) Uiso 1 1 d . . . . .
N13 N 0.3769(18) 0.545(3) 0.651(2) 0.039(6) Uiso 1 1 d . . . . .
N11 N 0.502(2) 0.641(3) 0.376(3) 0.052(7) Uiso 1 1 d . . . . .
C14 C 0.446(3) 0.629(4) 0.275(3) 0.062(9) Uiso 1 1 d . . . . .
H14 H 0.480958 0.668011 0.235792 0.075 Uiso 1 1 calc R U . . .
C30 C -0.0034(19) 0.452(3) 0.185(3) 0.030(6) Uiso 1 1 d . . . . .
H30 H 0.008582 0.522259 0.248390 0.036 Uiso 1 1 calc R U . . .
C29 C -0.063(2) 0.408(4) 0.074(3) 0.066(9) Uiso 1 1 d . . . . .
H29 H -0.103275 0.440300 0.048663 0.079 Uiso 1 1 calc R U . . .
C34 C -0.168(3) 0.263(4) -0.162(3) 0.072(10) Uiso 1 1 d . . . . .
H34A H -0.191756 0.317720 -0.121980 0.087 Uiso 1 1 calc R U . . .
H34B H -0.197309 0.220323 -0.240641 0.087 Uiso 1 1 calc R U . . .
C28 C 0.010(2) 0.283(3) 0.082(3) 0.041(7) Uiso 1 1 d . . . . .
C27 C 0.046(2) 0.196(3) 0.040(3) 0.035(7) Uiso 1 1 d . . . . .
C26 C 0.128(2) 0.198(3) 0.111(2) 0.027(6) Uiso 1 1 d . . . . .
C25 C 0.223(2) 0.122(4) 0.174(3) 0.047(8) Uiso 1 1 d . . . . .
H25 H 0.267726 0.084273 0.176075 0.056 Uiso 1 1 calc R U . . .
C24 C 0.206(2) 0.196(4) 0.266(3) 0.060(8) Uiso 1 1 d . . . . .
H24 H 0.229059 0.210045 0.338831 0.072 Uiso 1 1 calc R U . . .
C31 C 0.177(2) 0.053(4) -0.025(3) 0.061(8) Uiso 1 1 d . . . . .
H31 H 0.156373 0.071347 -0.080164 0.073 Uiso 1 1 calc R U . . .
C32 C 0.2146(19) -0.027(3) -0.047(3) 0.041(7) Uiso 1 1 d . . . . .
H32A H 0.235633 -0.044605 0.008468 0.050 Uiso 1 1 calc R U . . .
H32B H 0.219851 -0.065489 -0.116715 0.050 Uiso 1 1 calc R U . . .
C13 C 0.323(3) 0.540(5) 0.249(4) 0.061(9) Uiso 1 1 d . . . . .
H13 H 0.260385 0.499310 0.180285 0.073 Uiso 1 1 calc R U . . .
C2 C 0.174(2) 0.661(3) 0.499(3) 0.033(6) Uiso 1 1 d . . . . .
C15 C 0.415(3) 0.580(4) 0.403(3) 0.042(8) Uiso 1 1 d . . . . .
C20 C 0.629(2) 0.723(3) 0.437(3) 0.043(7) Uiso 1 1 d . . . . .
H20 H 0.660284 0.750759 0.513271 0.051 Uiso 1 1 calc R U . . .
C21 C 0.701(2) 0.760(4) 0.390(3) 0.057(8) Uiso 1 1 d . . . . .
H21A H 0.670647 0.732680 0.313260 0.068 Uiso 1 1 calc R U . . .
H21B H 0.784402 0.813932 0.430645 0.068 Uiso 1 1 calc R U . . .
C16 C 0.438(2) 0.586(4) 0.510(3) 0.038(7) Uiso 1 1 d . . . . .
C17 C 0.348(2) 0.518(4) 0.549(3) 0.040(8) Uiso 1 1 d . . . . .
C19 C 0.189(3) 0.408(4) 0.553(3) 0.054(9) Uiso 1 1 d . . . . .
H19 H 0.105324 0.350864 0.529204 0.065 Uiso 1 1 calc R U . . .
C18 C 0.269(2) 0.462(4) 0.662(3) 0.048(8) Uiso 1 1 d . . . . .
H18 H 0.256622 0.448884 0.721925 0.057 Uiso 1 1 calc R U . . .
C22 C 0.496(3) 0.633(5) 0.739(4) 0.065(9) Uiso 1 1 d . . . . .
H22 H 0.559506 0.699696 0.737759 0.079 Uiso 1 1 calc R U . . .
C23 C 0.508(3) 0.604(5) 0.833(4) 0.075(10) Uiso 1 1 d . . . . .
H23A H 0.441634 0.535852 0.829504 0.090 Uiso 1 1 calc R U . . .
H23B H 0.581139 0.654992 0.894109 0.090 Uiso 1 1 calc R U . . .
C4 C 0.419(3) 0.851(4) 0.495(4) 0.060(9) Uiso 1 1 d . . . . .
H4 H 0.356768 0.800723 0.424039 0.072 Uiso 1 1 calc R U . . .
C5 C 0.545(3) 0.911(4) 0.507(3) 0.070(9) Uiso 1 1 d . . . . .
H5 H 0.579318 0.912625 0.453022 0.084 Uiso 1 1 calc R U . . .
C6 C 0.598(3) 0.965(4) 0.618(4) 0.075(10) Uiso 1 1 d . . . . .
H6 H 0.681671 1.013599 0.657397 0.090 Uiso 1 1 calc R U . . .
C12 C 0.436(4) 0.848(6) 0.873(4) 0.059(11) Uiso 1 1 d . . . . .
H12 H 0.507236 0.893951 0.935091 0.070 Uiso 1 1 calc R U . . .
C11 C 0.334(3) 0.750(5) 0.862(4) 0.078(11) Uiso 1 1 d . . . . .
H11 H 0.317434 0.710988 0.905024 0.094 Uiso 1 1 calc R U . . .
C10 C 0.260(3) 0.727(5) 0.760(4) 0.054(10) Uiso 1 1 d . . . . .
H10 H 0.176716 0.666373 0.723703 0.065 Uiso 1 1 calc R U . . .
C7 C 0.306(2) 1.095(3) 0.769(3) 0.041(7) Uiso 1 1 d . . . . .
H7 H 0.231732 1.081216 0.734484 0.049 Uiso 1 1 calc R U . . .
C8 C 0.402(2) 1.209(4) 0.862(3) 0.047(7) Uiso 1 1 d . . . . .
H8 H 0.405977 1.285821 0.901162 0.056 Uiso 1 1 calc R U . . .
C9 C 0.489(2) 1.181(3) 0.880(3) 0.041(7) Uiso 1 1 d . . . . .
H9 H 0.564969 1.238879 0.938665 0.049 Uiso 1 1 calc R U . . .
C3 C 0.186(3) 0.865(5) 0.513(3) 0.058(10) Uiso 1 1 d . . . . .
C1 C 0.109(2) 0.780(4) 0.646(3) 0.045(7) Uiso 1 1 d . . . . .
B1 B 0.513(4) 0.994(6) 0.786(5) 0.065(11) Uiso 1 1 d . . . . .
H1 H 0.597185 1.046415 0.840952 0.078 Uiso 1 1 calc R U . . .
P1 P 0.2515(6) 0.4235(11) 0.9332(7) 0.044(2) Uiso 1 1 d D U . . .
F3 F 0.2839(16) 0.542(2) 0.9115(18) 0.127(8) Uiso 1 1 d D U . . .
F2 F 0.3147(16) 0.391(3) 0.8410(16) 0.133(8) Uiso 1 1 d D U . . .
F1 F 0.1277(16) 0.343(3) 0.8278(18) 0.128(8) Uiso 1 1 d D U . . .
F6 F 0.229(2) 0.310(2) 0.960(2) 0.185(12) Uiso 1 1 d D U . . .
F5 F 0.1794(15) 0.456(2) 1.0152(16) 0.115(7) Uiso 1 1 d D U . . .
F4 F 0.3767(15) 0.513(2) 1.0358(16) 0.114(7) Uiso 1 1 d D U . . .
O3 O 0.8742(17) 0.999(3) 0.655(2) 0.077(6) Uiso 1 1 d D . . . .
H3 H 0.825267 0.933739 0.652838 0.115 Uiso 1 1 calc R U . . .
C35 C 0.989(2) 1.011(5) 0.671(3) 0.067(9) Uiso 1 1 d D . . . .
H35A H 0.980491 0.934353 0.664672 0.081 Uiso 1 1 calc R U . . .
H35B H 1.045456 1.082534 0.745254 0.081 Uiso 1 1 calc R U . . .
H35C H 1.018166 1.025445 0.615065 0.081 Uiso 1 1 calc R U . . .
O1 O 0.547(2) 0.655(3) 0.573(3) 0.097(8) Uiso 1 1 d . . . . .
C33 C -0.096(2) 0.247(4) -0.109(3) 0.059(8) Uiso 1 1 d . . . . .
H33 H -0.071641 0.192392 -0.148694 0.071 Uiso 1 1 calc R 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
Co1 N2 2.14(2) . ?
Co1 N16 2.09(3) . ?
Co1 N14 2.061(19) . ?
Co1 N12 2.10(4) . ?
Co1 N10 2.12(4) . ?
Co1 N1 2.07(4) 2_566 ?
Fe1 N4 1.92(3) . ?
Fe1 N8 1.98(7) . ?
Fe1 N6 1.92(2) . ?
Fe1 C2 1.85(2) . ?
Fe1 C3 1.91(6) . ?
Fe1 C1 1.83(4) . ?
O2 C27 1.23(3) . ?
N2 C2 1.12(3) . ?
N16 C30 1.40(4) . ?
N16 C28 1.28(3) . ?
N14 C26 1.42(4) . ?
N14 C24 1.40(5) . ?
N12 C17 1.27(3) . ?
N12 C19 1.26(8) . ?
N10 C13 1.32(8) . ?
N10 C15 1.27(3) . ?
N1 C1 1.17(5) . ?
N3 C3 1.03(8) . ?
N4 N5 1.35(3) . ?
N4 C4 1.28(6) . ?
N8 N9 1.36(4) . ?
N8 C10 1.15(11) . ?
N6 N7 1.36(2) . ?
N6 C7 1.37(4) . ?
N7 C9 1.31(3) . ?
N7 B1 1.43(5) . ?
N5 C6 1.44(6) . ?
N5 B1 1.48(7) . ?
N9 C12 1.26(11) . ?
N9 B1 1.54(13) . ?
N17 C29 1.33(3) . ?
N17 C28 1.50(6) . ?
N17 C33 1.39(4) . ?
N15 C26 1.38(4) . ?
N15 C25 1.25(5) . ?
N15 C31 1.51(4) . ?
N13 C17 1.27(5) . ?
N13 C18 1.45(6) . ?
N13 C22 1.44(3) . ?
N11 C14 1.41(6) . ?
N11 C15 1.29(6) . ?
N11 C20 1.41(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.41(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.37(5) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.27(6) . ?
C28 C27 1.41(4) . ?
C27 C26 1.32(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.38(4) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.32(4) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.43(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.25(7) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.47(7) . ?
C16 O1 1.24(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.40(5) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.50(10) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.43(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.33(6) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.34(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.44(8) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.38(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(4) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.622(13) . ?
P1 F2 1.628(13) . ?
P1 F1 1.591(12) . ?
P1 F6 1.629(14) . ?
P1 F5 1.617(13) . ?
P1 F4 1.572(11) . ?
O3 H3 0.8200 . ?
O3 C35 1.412(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Co1 N2 91.2(11) . . ?
N16 Co1 N12 174.5(10) . . ?
N16 Co1 N10 94.2(14) . . ?
N14 Co1 N2 177.0(16) . . ?
N14 Co1 N16 86.1(10) . . ?
N14 Co1 N12 99.4(11) . . ?
N14 Co1 N10 89.5(10) . . ?
N14 Co1 N1 87.3(10) . 2_566 ?
N12 Co1 N2 83.3(12) . . ?
N12 Co1 N10 85.3(16) . . ?
N10 Co1 N2 89.3(11) . . ?
N1 Co1 N2 94.2(11) 2_566 . ?
N1 Co1 N16 91.2(12) 2_566 . ?
N1 Co1 N12 89.6(14) 2_566 . ?
N1 Co1 N10 173.5(14) 2_566 . ?
N4 Fe1 N8 88.0(18) . . ?
N4 Fe1 N6 86.7(10) . . ?
N4 Fe1 C3 92.6(18) . . ?
N6 Fe1 N8 87.9(15) . . ?
C2 Fe1 N4 90.2(12) . . ?
C2 Fe1 N8 92.9(17) . . ?
C2 Fe1 N6 176.7(17) . . ?
C2 Fe1 C3 87.4(17) . . ?
C3 Fe1 N8 179.4(16) . . ?
C3 Fe1 N6 91.9(16) . . ?
C1 Fe1 N4 177.0(18) . . ?
C1 Fe1 N8 90(2) . . ?
C1 Fe1 N6 95.7(12) . . ?
C1 Fe1 C2 87.5(13) . . ?
C1 Fe1 C3 89(2) . . ?
C2 N2 Co1 148.4(17) . . ?
C30 N16 Co1 121.3(16) . . ?
C28 N16 Co1 125(3) . . ?
C28 N16 C30 114(3) . . ?
C26 N14 Co1 125(3) . . ?
C24 N14 Co1 124.3(18) . . ?
C24 N14 C26 108(2) . . ?
C17 N12 Co1 130(4) . . ?
C19 N12 Co1 124(2) . . ?
C19 N12 C17 104(4) . . ?
C13 N10 Co1 124(2) . . ?
C15 N10 Co1 131(4) . . ?
C15 N10 C13 104(4) . . ?
C1 N1 Co1 163(2) . 2_566 ?
N5 N4 Fe1 122(3) . . ?
C4 N4 Fe1 133.2(18) . . ?
C4 N4 N5 104(3) . . ?
N9 N8 Fe1 116(5) . . ?
C10 N8 Fe1 128(4) . . ?
C10 N8 N9 113(6) . . ?
N7 N6 Fe1 120.7(16) . . ?
N7 N6 C7 106.5(18) . . ?
C7 N6 Fe1 132.8(14) . . ?
N6 N7 B1 119(2) . . ?
C9 N7 N6 108.1(19) . . ?
C9 N7 B1 133(2) . . ?
N4 N5 C6 108(3) . . ?
N4 N5 B1 117(3) . . ?
C6 N5 B1 133(3) . . ?
N8 N9 B1 121(6) . . ?
C12 N9 N8 101(6) . . ?
C12 N9 B1 136(4) . . ?
C29 N17 C28 108(3) . . ?
C29 N17 C33 126(4) . . ?
C33 N17 C28 126(3) . . ?
C26 N15 C31 120(4) . . ?
C25 N15 C26 116(2) . . ?
C25 N15 C31 123(2) . . ?
C17 N13 C18 107(3) . . ?
C17 N13 C22 127(4) . . ?
C22 N13 C18 125(4) . . ?
C14 N11 C20 122(5) . . ?
C15 N11 C14 106(3) . . ?
C15 N11 C20 131(4) . . ?
N11 C14 H14 129.6 . . ?
N11 C14 C13 101(5) . . ?
C13 C14 H14 129.6 . . ?
N16 C30 H30 127.2 . . ?
C29 C30 N16 106(2) . . ?
C29 C30 H30 127.2 . . ?
N17 C29 C30 109(4) . . ?
N17 C29 H29 125.5 . . ?
C30 C29 H29 125.5 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 N17 103(3) . . ?
N16 C28 C27 133(4) . . ?
C27 C28 N17 123(3) . . ?
O2 C27 C28 121(3) . . ?
O2 C27 C26 119(2) . . ?
C26 C27 C28 120(2) . . ?
N15 C26 N14 102(3) . . ?
C27 C26 N14 123(2) . . ?
C27 C26 N15 129(2) . . ?
N15 C25 C24 107(3) . . ?
C24 C25 H25 126.3 . . ?
N14 C24 H24 126.7 . . ?
C25 C24 N14 107(4) . . ?
C25 C24 H24 126.7 . . ?
N15 C31 H31 120.0 . . ?
C32 C31 N15 120(5) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 C14 112(3) . . ?
N10 C13 H13 124.2 . . ?
C14 C13 H13 124.2 . . ?
N2 C2 Fe1 176(4) . . ?
N10 C15 N11 117(5) . . ?
N10 C15 C16 122(4) . . ?
N11 C15 C16 121(3) . . ?
N11 C20 H20 119.5 . . ?
C21 C20 N11 121(4) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C15 C16 C17 127(3) . . ?
O1 C16 C15 115(4) . . ?
O1 C16 C17 118(4) . . ?
N12 C17 N13 115(4) . . ?
N12 C17 C16 123(4) . . ?
N13 C17 C16 121(3) . . ?
N12 C19 H19 121.9 . . ?
N12 C19 C18 116(3) . . ?
C18 C19 H19 121.9 . . ?
N13 C18 H18 131.9 . . ?
C19 C18 N13 96(4) . . ?
C19 C18 H18 131.9 . . ?
N13 C22 H22 123.7 . . ?
N13 C22 C23 113(5) . . ?
C23 C22 H22 123.7 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 121.7 . . ?
N4 C4 C5 117(3) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 129.7 . . ?
C6 C5 C4 101(5) . . ?
C6 C5 H5 129.7 . . ?
N5 C6 H6 125.0 . . ?
C5 C6 N5 110(3) . . ?
C5 C6 H6 125.0 . . ?
N9 C12 H12 120.5 . . ?
N9 C12 C11 119(4) . . ?
C11 C12 H12 120.5 . . ?
C12 C11 H11 132.8 . . ?
C12 C11 C10 94(6) . . ?
C10 C11 H11 132.8 . . ?
N8 C10 C11 113(4) . . ?
N8 C10 H10 123.4 . . ?
C11 C10 H10 123.4 . . ?
N6 C7 H7 124.9 . . ?
N6 C7 C8 110(2) . . ?
C8 C7 H7 124.9 . . ?
C7 C8 H8 128.6 . . ?
C9 C8 C7 103(3) . . ?
C9 C8 H8 128.6 . . ?
N7 C9 C8 112(2) . . ?
N7 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
N3 C3 Fe1 176(5) . . ?
N1 C1 Fe1 168(4) . . ?
N7 B1 N5 112(6) . . ?
N7 B1 N9 104(4) . . ?
N7 B1 H1 112.0 . . ?
N5 B1 N9 105(4) . . ?
N5 B1 H1 112.0 . . ?
N9 B1 H1 112.0 . . ?
F3 P1 F2 81.2(17) . . ?
F3 P1 F6 176.0(12) . . ?
F2 P1 F6 97.6(17) . . ?
F1 P1 F3 86.3(17) . . ?
F1 P1 F2 86.5(10) . . ?
F1 P1 F6 97.4(19) . . ?
F1 P1 F5 88.5(11) . . ?
F5 P1 F3 95.1(14) . . ?
F5 P1 F2 173.9(14) . . ?
F5 P1 F6 86.3(11) . . ?
F4 P1 F3 88.9(11) . . ?
F4 P1 F2 92.8(11) . . ?
F4 P1 F1 175(2) . . ?
F4 P1 F6 87.4(15) . . ?
F4 P1 F5 92.0(11) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 H33 120.5 . . ?
C34 C33 N17 119(3) . . ?
C34 C33 H33 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 179(3) . . . . ?
Co1 N16 C28 N17 -176(2) . . . . ?
Co1 N16 C28 C27 -8(7) . . . . ?
Co1 N14 C26 N15 168(2) . . . . ?
Co1 N14 C26 C27 -37(5) . . . . ?
Co1 N14 C24 C25 -162(3) . . . . ?
Co1 N12 C17 N13 165(3) . . . . ?
Co1 N12 C17 C16 -7(5) . . . . ?
Co1 N12 C19 C18 -170.5(19) . . . . ?
Co1 N10 C13 C14 -179.1(19) . . . . ?
Co1 N10 C15 N11 173(2) . . . . ?
Co1 N10 C15 C16 -13(4) . . . . ?
Fe1 N4 N5 C6 -173(3) . . . . ?
Fe1 N4 N5 B1 -8(6) . . . . ?
Fe1 N4 C4 C5 172(3) . . . . ?
Fe1 N8 N9 C12 162(3) . . . . ?
Fe1 N8 N9 B1 -4(3) . . . . ?
Fe1 N8 C10 C11 -162(2) . . . . ?
Fe1 N6 N7 C9 -179(4) . . . . ?
Fe1 N6 N7 B1 3(7) . . . . ?
Fe1 N6 C7 C8 -179(4) . . . . ?
O2 C27 C26 N14 -155(4) . . . . ?
O2 C27 C26 N15 -7(7) . . . . ?
N16 C30 C29 N17 -4(5) . . . . ?
N16 C28 C27 O2 178(5) . . . . ?
N16 C28 C27 C26 -4(8) . . . . ?
N12 C19 C18 N13 4(4) . . . . ?
N10 C15 C16 C17 9(5) . . . . ?
N10 C15 C16 O1 -173(3) . . . . ?
N4 N5 C6 C5 -3(5) . . . . ?
N4 N5 B1 N7 -49(7) . . . . ?
N4 N5 B1 N9 63(6) . . . . ?
N4 C4 C5 C6 3(6) . . . . ?
N8 Fe1 C1 N1 -39(13) . . . . ?
N8 N9 C12 C11 1(4) . . . . ?
N8 N9 B1 N7 61(4) . . . . ?
N8 N9 B1 N5 -57(3) . . . . ?
N6 Fe1 C1 N1 -127(13) . . . . ?
N6 N7 C9 C8 -3(6) . . . . ?
N6 N7 B1 N5 52(7) . . . . ?
N6 N7 B1 N9 -60(7) . . . . ?
N6 C7 C8 C9 1(6) . . . . ?
N7 N6 C7 C8 -2(5) . . . . ?
N5 N4 C4 C5 -5(5) . . . . ?
N9 N8 C10 C11 -4(5) . . . . ?
N9 C12 C11 C10 -3(4) . . . . ?
N17 C28 C27 O2 -16(7) . . . . ?
N17 C28 C27 C26 163(4) . . . . ?
N15 C25 C24 N14 -6(5) . . . . ?
N11 C14 C13 N10 11(4) . . . . ?
N11 C15 C16 C17 -177(4) . . . . ?
N11 C15 C16 O1 1(5) . . . . ?
C14 N11 C15 N10 2(3) . . . . ?
C14 N11 C15 C16 -172(3) . . . . ?
C14 N11 C20 C21 -21(5) . . . . ?
C30 N16 C28 N17 1(4) . . . . ?
C30 N16 C28 C27 169(5) . . . . ?
C29 N17 C28 N16 -3(4) . . . . ?
C29 N17 C28 C27 -173(4) . . . . ?
C29 N17 C33 C34 -13(7) . . . . ?
C28 N16 C30 C29 2(5) . . . . ?
C28 N17 C29 C30 5(5) . . . . ?
C28 N17 C33 C34 166(4) . . . . ?
C28 C27 C26 N14 27(6) . . . . ?
C28 C27 C26 N15 175(5) . . . . ?
C26 N14 C24 C25 0(4) . . . . ?
C26 N15 C25 C24 11(5) . . . . ?
C26 N15 C31 C32 -179(3) . . . . ?
C25 N15 C26 N14 -11(4) . . . . ?
C25 N15 C26 C27 -164(4) . . . . ?
C25 N15 C31 C32 18(5) . . . . ?
C24 N14 C26 N15 6(4) . . . . ?
C24 N14 C26 C27 161(4) . . . . ?
C31 N15 C26 N14 -175(3) . . . . ?
C31 N15 C26 C27 32(6) . . . . ?
C31 N15 C25 C24 175(4) . . . . ?
C13 N10 C15 N11 5(4) . . . . ?
C13 N10 C15 C16 179(4) . . . . ?
C2 Fe1 C1 N1 54(13) . . . . ?
C15 N10 C13 C14 -10(5) . . . . ?
C15 N11 C14 C13 -8(3) . . . . ?
C15 N11 C20 C21 170(4) . . . . ?
C15 C16 C17 N12 1(5) . . . . ?
C15 C16 C17 N13 -170(3) . . . . ?
C20 N11 C14 C13 -179(2) . . . . ?
C20 N11 C15 N10 172(3) . . . . ?
C20 N11 C15 C16 -2(5) . . . . ?
C17 N12 C19 C18 0(5) . . . . ?
C17 N13 C18 C19 -7(3) . . . . ?
C17 N13 C22 C23 -157(3) . . . . ?
C19 N12 C17 N13 -5(5) . . . . ?
C19 N12 C17 C16 -176(4) . . . . ?
C18 N13 C17 N12 8(4) . . . . ?
C18 N13 C17 C16 179(3) . . . . ?
C18 N13 C22 C23 17(4) . . . . ?
C22 N13 C17 N12 -177(3) . . . . ?
C22 N13 C17 C16 -6(5) . . . . ?
C22 N13 C18 C19 178(3) . . . . ?
C4 N4 N5 C6 4(5) . . . . ?
C4 N4 N5 B1 169(5) . . . . ?
C4 C5 C6 N5 0(5) . . . . ?
C6 N5 B1 N7 111(5) . . . . ?
C6 N5 B1 N9 -137(5) . . . . ?
C12 N9 B1 N7 -99(5) . . . . ?
C12 N9 B1 N5 143(4) . . . . ?
C12 C11 C10 N8 4(4) . . . . ?
C10 N8 N9 C12 2(4) . . . . ?
C10 N8 N9 B1 -164(4) . . . . ?
C7 N6 N7 C9 3(5) . . . . ?
C7 N6 N7 B1 -175(6) . . . . ?
C7 C8 C9 N7 1(6) . . . . ?
C9 N7 B1 N5 -125(6) . . . . ?
C9 N7 B1 N9 123(6) . . . . ?
C3 Fe1 C1 N1 141(13) . . . . ?
B1 N7 C9 C8 175(7) . . . . ?
B1 N5 C6 C5 -164(6) . . . . ?
B1 N9 C12 C11 164(3) . . . . ?
O1 C16 C17 N12 -177(3) . . . . ?
O1 C16 C17 N13 12(5) . . . . ?
C33 N17 C29 C30 -176(4) . . . . ?
C33 N17 C28 N16 178(4) . . . . ?
C33 N17 C28 C27 8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_ATOM007_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was refined only with isotropic atoms because 
the experiment was done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space leading to a low Data parameters ratio 
;
_vrf_PLAT029_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.298 Why?  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT210_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT911_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       4084 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT002_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT003_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT172_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT176_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT178_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT187_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT860_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT933_mo_allgood_c13_0p95gpa_0ma_a 
;
PROBLEM: Number of HKL-OMIT Records in Embedded .res File          3
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dac-final_fe2co2_c11_0p75gp_a
_database_code_depnum_ccdc_archive 'CCDC 2353844'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        C70H68B2Co2F12Fe2N34O6P2
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.381(12)
_cell_length_b                   13.837(8)
_cell_length_c                   14.288(8)
_cell_angle_alpha                114.146(12)
_cell_angle_beta                 97.12(2)
_cell_angle_gamma                115.89(2)
_cell_volume                     2019(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.011
_shelx_estimated_absorpt_T_min   0.009
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7673.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.282
_diffrn_reflns_Laue_measured_fraction_max 0.280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13002
_diffrn_reflns_point_group_measured_fraction_full 0.282
_diffrn_reflns_point_group_measured_fraction_max 0.280
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_temperature      296.15
_diffrn_ambient_pressure         0.75e+06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.282
_diffrn_measured_fraction_theta_max 0.280
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          0.76(2)GPa
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1102
_reflns_number_total             2056
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+25.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
2.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
2.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
2.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.1373(5) 0.3983(3) 0.3325(2) 0.044(3) Uani 1 1 d . . . . .
Fe1 Fe 0.2486(6) 0.8276(4) 0.6194(3) 0.055(4) Uani 1 1 d . . . . .
O2 O 0.012(3) 0.1229(16) -0.0606(12) 0.050(4) Uiso 1 1 d . . . . .
N2 N 0.126(3) 0.553(2) 0.4303(14) 0.041(5) Uiso 1 1 d . . . . .
N16 N 0.050(3) 0.3790(18) 0.1875(13) 0.033(4) Uiso 1 1 d . . . . .
N14 N 0.144(3) 0.2462(19) 0.2234(14) 0.042(4) Uiso 1 1 d . . . . .
N12 N 0.234(4) 0.437(2) 0.4851(17) 0.047(5) Uiso 1 1 d . . . . .
N10 N 0.306(4) 0.524(2) 0.3375(17) 0.045(5) Uiso 1 1 d . . . . .
N1 N 0.018(3) 0.7306(19) 0.6632(15) 0.037(4) Uiso 1 1 d . . . . .
N3 N 0.150(4) 0.883(2) 0.4562(19) 0.079(6) Uiso 1 1 d . . . . .
N4 N 0.397(4) 0.870(3) 0.5861(19) 0.058(6) Uiso 1 1 d . . . . .
N8 N 0.314(4) 0.796(2) 0.7265(17) 0.047(5) Uiso 1 1 d . . . . .
N6 N 0.335(4) 1.006(2) 0.7391(18) 0.046(5) Uiso 1 1 d . . . . .
N7 N 0.443(4) 1.064(2) 0.8055(19) 0.059(6) Uiso 1 1 d . . . . .
N5 N 0.509(4) 0.938(3) 0.6723(19) 0.065(6) Uiso 1 1 d . . . . .
N9 N 0.419(4) 0.874(2) 0.8008(19) 0.064(6) Uiso 1 1 d . . . . .
N17 N -0.047(3) 0.312(2) 0.0133(16) 0.048(5) Uiso 1 1 d . . . . .
N15 N 0.173(3) 0.1222(19) 0.0848(14) 0.044(5) Uiso 1 1 d . . . . .
N13 N 0.378(4) 0.541(2) 0.6566(16) 0.039(4) Uiso 1 1 d . . . . .
N11 N 0.504(5) 0.649(3) 0.376(2) 0.060(7) Uiso 1 1 d . . . . .
C14 C 0.443(7) 0.623(4) 0.277(3) 0.090(10) Uiso 1 1 d . . . . .
H14 H 0.475590 0.651579 0.232788 0.108 Uiso 1 1 calc R U . . .
C30 C -0.005(4) 0.445(2) 0.1832(18) 0.044(5) Uiso 1 1 d . . . . .
H30 H -0.003039 0.506533 0.244672 0.053 Uiso 1 1 calc R U . . .
C29 C -0.058(4) 0.407(3) 0.081(2) 0.060(7) Uiso 1 1 d . . . . .
H29 H -0.096830 0.440373 0.058528 0.072 Uiso 1 1 calc R U . . .
C34 C -0.168(5) 0.264(3) -0.162(2) 0.064(7) Uiso 1 1 d . . . . .
H34A H -0.187744 0.321555 -0.123098 0.077 Uiso 1 1 calc R U . . .
H34B H -0.198003 0.219813 -0.238466 0.077 Uiso 1 1 calc R U . . .
C28 C 0.011(4) 0.292(2) 0.0781(17) 0.042(5) Uiso 1 1 d . . . . .
C27 C 0.042(4) 0.197(2) 0.0340(18) 0.046(6) Uiso 1 1 d . . . . .
C26 C 0.127(4) 0.196(2) 0.1156(17) 0.038(5) Uiso 1 1 d . . . . .
C25 C 0.216(4) 0.125(2) 0.1759(16) 0.036(5) Uiso 1 1 d . . . . .
H25 H 0.248742 0.078237 0.178849 0.043 Uiso 1 1 calc R U . . .
C24 C 0.206(4) 0.203(2) 0.2620(18) 0.043(5) Uiso 1 1 d . . . . .
H24 H 0.234665 0.224708 0.334803 0.051 Uiso 1 1 calc R U . . .
C31 C 0.178(4) 0.057(3) -0.020(2) 0.053(6) Uiso 1 1 d . . . . .
H31 H 0.155594 0.071468 -0.075065 0.063 Uiso 1 1 calc R U . . .
C32 C 0.213(5) -0.020(3) -0.042(2) 0.062(7) Uiso 1 1 d . . . . .
H32A H 0.235916 -0.035962 0.010969 0.074 Uiso 1 1 calc R U . . .
H32B H 0.214876 -0.060164 -0.112054 0.074 Uiso 1 1 calc R U . . .
C13 C 0.325(5) 0.548(3) 0.255(2) 0.057(8) Uiso 1 1 d . . . . .
H13 H 0.264660 0.516682 0.190777 0.068 Uiso 1 1 calc R U . . .
C2 C 0.169(4) 0.654(3) 0.4989(19) 0.042(6) Uiso 1 1 d . . . . .
C15 C 0.420(5) 0.586(3) 0.409(2) 0.044(6) Uiso 1 1 d . . . . .
C20 C 0.622(6) 0.725(4) 0.429(3) 0.065(9) Uiso 1 1 d . . . . .
H20 H 0.650007 0.749814 0.502824 0.078 Uiso 1 1 calc R U . . .
C21 C 0.707(5) 0.771(3) 0.386(2) 0.071(7) Uiso 1 1 d . . . . .
H21A H 0.683674 0.748590 0.312696 0.085 Uiso 1 1 calc R U . . .
H21B H 0.787817 0.823080 0.430888 0.085 Uiso 1 1 calc R U . . .
C16 C 0.436(6) 0.587(4) 0.516(3) 0.072(9) Uiso 1 1 d . . . . .
C17 C 0.339(5) 0.516(3) 0.545(2) 0.031(5) Uiso 1 1 d . . . . .
C19 C 0.179(4) 0.397(2) 0.5491(19) 0.049(6) Uiso 1 1 d . . . . .
H19 H 0.098853 0.336021 0.526469 0.059 Uiso 1 1 calc R U . . .
C18 C 0.264(5) 0.461(3) 0.651(2) 0.058(7) Uiso 1 1 d . . . . .
H18 H 0.247991 0.453846 0.710339 0.070 Uiso 1 1 calc R U . . .
C22 C 0.499(5) 0.627(3) 0.746(2) 0.074(8) Uiso 1 1 d . . . . .
H22 H 0.560506 0.690449 0.742616 0.089 Uiso 1 1 calc R U . . .
C23 C 0.517(5) 0.611(3) 0.826(2) 0.088(9) Uiso 1 1 d . . . . .
H23A H 0.455637 0.547162 0.828661 0.105 Uiso 1 1 calc R U . . .
H23B H 0.592113 0.663792 0.882210 0.105 Uiso 1 1 calc R U . . .
C4 C 0.417(6) 0.850(3) 0.488(3) 0.064(9) Uiso 1 1 d . . . . .
H4 H 0.361846 0.807798 0.417060 0.076 Uiso 1 1 calc R U . . .
C5 C 0.544(6) 0.911(3) 0.524(3) 0.069(9) Uiso 1 1 d . . . . .
H5 H 0.586479 0.913313 0.477060 0.083 Uiso 1 1 calc R U . . .
C6 C 0.592(6) 0.962(3) 0.629(3) 0.081(8) Uiso 1 1 d . . . . .
H6 H 0.674023 1.008188 0.668542 0.097 Uiso 1 1 calc R U . . .
C12 C 0.449(6) 0.855(4) 0.884(3) 0.096(9) Uiso 1 1 d . . . . .
H12 H 0.520854 0.893985 0.941142 0.115 Uiso 1 1 calc R U . . .
C11 C 0.323(5) 0.747(3) 0.851(2) 0.058(6) Uiso 1 1 d . . . . .
H11 H 0.300940 0.708236 0.891639 0.070 Uiso 1 1 calc R U . . .
C10 C 0.250(4) 0.715(3) 0.7589(19) 0.053(6) Uiso 1 1 d . . . . .
H10 H 0.169863 0.649581 0.722308 0.063 Uiso 1 1 calc R U . . .
C7 C 0.297(4) 1.088(3) 0.7684(19) 0.054(6) Uiso 1 1 d . . . . .
H7 H 0.221634 1.070102 0.736990 0.065 Uiso 1 1 calc R U . . .
C8 C 0.397(5) 1.204(3) 0.857(2) 0.055(7) Uiso 1 1 d . . . . .
H8 H 0.397189 1.277425 0.894153 0.067 Uiso 1 1 calc R U . . .
C9 C 0.496(5) 1.193(3) 0.880(2) 0.057(7) Uiso 1 1 d . . . . .
H9 H 0.574134 1.253566 0.931086 0.069 Uiso 1 1 calc R U . . .
C3 C 0.183(4) 0.857(3) 0.514(2) 0.054(6) Uiso 1 1 d . . . . .
C1 C 0.103(4) 0.776(3) 0.647(2) 0.042(6) Uiso 1 1 d . . . . .
B1 B 0.520(6) 0.998(4) 0.794(3) 0.092(11) Uiso 1 1 d . . . . .
H1 H 0.600577 1.050222 0.849016 0.111 Uiso 1 1 calc R U . . .
P1 P 0.2524(15) 0.4284(9) 0.9342(7) 0.073(9) Uani 1 1 d . . . . .
F3 F 0.281(3) 0.5344(18) 0.9077(15) 0.120(19) Uani 1 1 d . . . . .
F2 F 0.309(4) 0.380(3) 0.853(2) 0.10(3) Uani 1 1 d . . . . .
F1 F 0.142(7) 0.345(4) 0.836(3) 0.20(5) Uani 1 1 d . . . . .
F6 F 0.234(4) 0.329(2) 0.969(2) 0.15(3) Uani 1 1 d . . . . .
F5 F 0.198(4) 0.479(3) 1.015(2) 0.14(3) Uani 1 1 d . . . . .
F4 F 0.367(7) 0.508(4) 1.027(2) 0.19(4) Uani 1 1 d . . . . .
O3 O 0.876(4) 1.002(3) 0.6591(18) 0.085(6) Uiso 1 1 d . . . . .
H3 H 0.824879 0.939280 0.656842 0.128 Uiso 1 1 calc R U . . .
C35 C 0.973(6) 1.001(4) 0.663(3) 0.087(9) Uiso 1 1 d . . . . .
H35A H 0.953290 0.918446 0.611197 0.104 Uiso 1 1 calc R U . . .
H35B H 1.013954 1.024050 0.736318 0.104 Uiso 1 1 calc R U . . .
H35C H 1.024262 1.060188 0.645739 0.104 Uiso 1 1 calc R U . . .
O1 O 0.555(6) 0.654(3) 0.574(3) 0.139(11) Uiso 1 1 d . . . . .
C33 C -0.099(4) 0.246(3) -0.108(2) 0.051(6) Uiso 1 1 d . . . . .
H33 H -0.080729 0.187642 -0.149183 0.061 Uiso 1 1 calc R 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
Co1 N2 2.112(14) . ?
Co1 N16 2.100(19) . ?
Co1 N14 2.095(13) . ?
Co1 N12 2.11(3) . ?
Co1 N10 2.14(4) . ?
Co1 N1 2.09(3) 2_566 ?
Fe1 N4 1.99(4) . ?
Fe1 N8 1.96(2) . ?
Fe1 N6 1.98(2) . ?
Fe1 C2 1.95(2) . ?
Fe1 C3 1.92(3) . ?
Fe1 C1 1.92(5) . ?
O2 C27 1.19(2) . ?
N2 C2 1.13(2) . ?
N16 C30 1.41(3) . ?
N16 C28 1.37(2) . ?
N14 C26 1.34(2) . ?
N14 C24 1.39(3) . ?
N12 C17 1.23(6) . ?
N12 C19 1.38(3) . ?
N10 C13 1.38(3) . ?
N10 C15 1.36(6) . ?
N1 C1 1.14(5) . ?
N3 C3 1.14(3) . ?
N4 N5 1.42(6) . ?
N4 C4 1.40(3) . ?
N8 N9 1.28(6) . ?
N8 C10 1.38(4) . ?
N6 N7 1.29(6) . ?
N6 C7 1.37(3) . ?
N7 C9 1.40(3) . ?
N7 B1 1.63(5) . ?
N5 C6 1.32(6) . ?
N5 B1 1.54(3) . ?
N9 C12 1.37(3) . ?
N9 B1 1.71(6) . ?
N17 C29 1.36(2) . ?
N17 C28 1.33(3) . ?
N17 C33 1.48(3) . ?
N15 C26 1.36(3) . ?
N15 C25 1.34(3) . ?
N15 C31 1.43(2) . ?
N13 C17 1.46(3) . ?
N13 C18 1.42(6) . ?
N13 C22 1.49(6) . ?
N11 C14 1.35(5) . ?
N11 C15 1.36(6) . ?
N11 C20 1.33(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.35(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.31(4) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.30(5) . ?
C28 C27 1.48(3) . ?
C27 C26 1.53(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.34(2) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.28(3) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.52(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.39(6) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.46(7) . ?
C16 O1 1.35(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.36(5) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.26(3) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.42(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.29(4) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.52(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.31(5) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.42(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.42(6) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.561(14) . ?
P1 F2 1.55(2) . ?
P1 F1 1.46(7) . ?
P1 F6 1.572(15) . ?
P1 F5 1.53(2) . ?
P1 F4 1.47(7) . ?
O3 H3 0.8200 . ?
O3 C35 1.30(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N10 89.6(10) . . ?
N16 Co1 N2 91.0(7) . . ?
N16 Co1 N12 174.4(8) . . ?
N16 Co1 N10 90.5(10) . . ?
N14 Co1 N2 174.8(6) . . ?
N14 Co1 N16 84.0(7) . . ?
N14 Co1 N12 100.4(8) . . ?
N14 Co1 N10 89.2(9) . . ?
N12 Co1 N2 84.6(8) . . ?
N12 Co1 N10 86.1(13) . . ?
N1 Co1 N2 93.6(9) 2_566 . ?
N1 Co1 N16 95.2(11) 2_566 . ?
N1 Co1 N14 88.1(9) 2_566 . ?
N1 Co1 N12 88.4(12) 2_566 . ?
N1 Co1 N10 173.4(10) 2_566 . ?
N8 Fe1 N4 88.0(13) . . ?
N8 Fe1 N6 87.1(9) . . ?
N6 Fe1 N4 86.9(13) . . ?
C2 Fe1 N4 90.7(14) . . ?
C2 Fe1 N8 93.3(9) . . ?
C2 Fe1 N6 177.5(15) . . ?
C3 Fe1 N4 92.5(14) . . ?
C3 Fe1 N8 179.4(18) . . ?
C3 Fe1 N6 93.2(10) . . ?
C3 Fe1 C2 86.4(10) . . ?
C1 Fe1 N4 176.3(8) . . ?
C1 Fe1 N8 90.5(14) . . ?
C1 Fe1 N6 96.5(13) . . ?
C1 Fe1 C2 86.0(14) . . ?
C1 Fe1 C3 88.9(16) . . ?
C2 N2 Co1 151(3) . . ?
C30 N16 Co1 124.8(11) . . ?
C28 N16 Co1 132.4(13) . . ?
C28 N16 C30 102(2) . . ?
C26 N14 Co1 131.6(13) . . ?
C26 N14 C24 104.8(16) . . ?
C24 N14 Co1 121.1(14) . . ?
C17 N12 Co1 129(2) . . ?
C17 N12 C19 106(2) . . ?
C19 N12 Co1 123(3) . . ?
C13 N10 Co1 126(3) . . ?
C15 N10 Co1 133(2) . . ?
C15 N10 C13 101(4) . . ?
C1 N1 Co1 163.8(15) . 2_566 ?
N5 N4 Fe1 120(2) . . ?
C4 N4 Fe1 132(4) . . ?
C4 N4 N5 108(4) . . ?
N9 N8 Fe1 123.6(19) . . ?
N9 N8 C10 107(2) . . ?
C10 N8 Fe1 127(3) . . ?
N7 N6 Fe1 122.4(18) . . ?
N7 N6 C7 108(2) . . ?
C7 N6 Fe1 129(3) . . ?
N6 N7 C9 116(3) . . ?
N6 N7 B1 122(3) . . ?
C9 N7 B1 122(4) . . ?
N4 N5 B1 120(4) . . ?
C6 N5 N4 107(2) . . ?
C6 N5 B1 130(5) . . ?
N8 N9 C12 119(4) . . ?
N8 N9 B1 119(2) . . ?
C12 N9 B1 121(4) . . ?
C29 N17 C33 123(2) . . ?
C28 N17 C29 106.5(18) . . ?
C28 N17 C33 130.3(17) . . ?
C26 N15 C31 129(2) . . ?
C25 N15 C26 105.3(14) . . ?
C25 N15 C31 126(2) . . ?
C17 N13 C22 131(4) . . ?
C18 N13 C17 96(4) . . ?
C18 N13 C22 133(2) . . ?
C14 N11 C15 106(5) . . ?
C20 N11 C14 126(4) . . ?
C20 N11 C15 128(3) . . ?
N11 C14 H14 126.5 . . ?
N11 C14 C13 107(4) . . ?
C13 C14 H14 126.5 . . ?
N16 C30 H30 124.6 . . ?
C29 C30 N16 110.7(18) . . ?
C29 C30 H30 124.6 . . ?
N17 C29 H29 125.8 . . ?
C30 C29 N17 108(2) . . ?
C30 C29 H29 125.8 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 C27 125(2) . . ?
N17 C28 N16 112.1(16) . . ?
N17 C28 C27 122.3(17) . . ?
O2 C27 C28 126(3) . . ?
O2 C27 C26 116.0(19) . . ?
C28 C27 C26 118.1(18) . . ?
N14 C26 N15 112(2) . . ?
N14 C26 C27 123(2) . . ?
N15 C26 C27 123.8(16) . . ?
N15 C25 H25 124.8 . . ?
N15 C25 C24 110(2) . . ?
C24 C25 H25 124.8 . . ?
N14 C24 H24 126.1 . . ?
C25 C24 N14 107.9(19) . . ?
C25 C24 H24 126.1 . . ?
N15 C31 H31 118.4 . . ?
C32 C31 N15 123(2) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
C14 C13 N10 112(5) . . ?
C14 C13 H13 123.9 . . ?
N2 C2 Fe1 178(3) . . ?
N10 C15 C16 117(5) . . ?
N11 C15 N10 113(3) . . ?
N11 C15 C16 130(5) . . ?
N11 C20 H20 116.5 . . ?
N11 C20 C21 127(3) . . ?
C21 C20 H20 116.5 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C17 C16 C15 126(5) . . ?
O1 C16 C15 107(5) . . ?
O1 C16 C17 128(3) . . ?
N12 C17 N13 118(3) . . ?
N12 C17 C16 128(3) . . ?
N13 C17 C16 114(4) . . ?
N12 C19 H19 126.2 . . ?
C18 C19 N12 108(4) . . ?
C18 C19 H19 126.2 . . ?
N13 C18 H18 124.0 . . ?
C19 C18 N13 112(3) . . ?
C19 C18 H18 124.0 . . ?
N13 C22 H22 120.5 . . ?
C23 C22 N13 119(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 128.9 . . ?
N4 C4 C5 102(4) . . ?
C5 C4 H4 128.9 . . ?
C4 C5 H5 124.2 . . ?
C6 C5 C4 112(4) . . ?
C6 C5 H5 124.2 . . ?
N5 C6 H6 124.8 . . ?
C5 C6 N5 110(6) . . ?
C5 C6 H6 124.8 . . ?
N9 C12 H12 132.7 . . ?
N9 C12 C11 95(4) . . ?
C11 C12 H12 132.7 . . ?
C12 C11 H11 124.0 . . ?
C10 C11 C12 112(3) . . ?
C10 C11 H11 124.0 . . ?
N8 C10 H10 126.5 . . ?
C11 C10 N8 107(4) . . ?
C11 C10 H10 126.5 . . ?
N6 C7 H7 127.3 . . ?
N6 C7 C8 105(4) . . ?
C8 C7 H7 127.3 . . ?
C7 C8 H8 124.9 . . ?
C9 C8 C7 110(2) . . ?
C9 C8 H8 124.9 . . ?
N7 C9 C8 100(4) . . ?
N7 C9 H9 130.1 . . ?
C8 C9 H9 130.1 . . ?
N3 C3 Fe1 175(3) . . ?
N1 C1 Fe1 169(2) . . ?
N7 B1 N9 96(4) . . ?
N7 B1 H1 115.9 . . ?
N5 B1 N7 107(3) . . ?
N5 B1 N9 104(3) . . ?
N5 B1 H1 115.9 . . ?
F3 P1 F6 175(2) . . ?
F2 P1 F3 88.6(11) . . ?
F2 P1 F6 91.5(10) . . ?
F1 P1 F3 88.6(19) . . ?
F1 P1 F2 84(3) . . ?
F1 P1 F6 96(2) . . ?
F1 P1 F5 96(3) . . ?
F1 P1 F4 175(3) . . ?
F5 P1 F3 90.3(9) . . ?
F5 P1 F2 179(2) . . ?
F5 P1 F6 89.5(11) . . ?
F4 P1 F3 91.9(18) . . ?
F4 P1 F2 91(2) . . ?
F4 P1 F6 83.4(19) . . ?
F4 P1 F5 88(2) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 H33 118.2 . . ?
C34 C33 N17 124(2) . . ?
C34 C33 H33 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 -176(3) . . . . ?
Co1 N16 C28 N17 176(3) . . . . ?
Co1 N16 C28 C27 -11(5) . . . . ?
Co1 N14 C26 N15 162(2) . . . . ?
Co1 N14 C26 C27 -30(5) . . . . ?
Co1 N14 C24 C25 -167(2) . . . . ?
Co1 N12 C17 N13 167.7(12) . . . . ?
Co1 N12 C17 C16 -16(5) . . . . ?
Co1 N12 C19 C18 -165.6(15) . . . . ?
Co1 N10 C13 C14 -174.8(17) . . . . ?
Co1 N10 C15 N11 175.0(12) . . . . ?
Co1 N10 C15 C16 -11(3) . . . . ?
Fe1 N4 N5 C6 -175.0(13) . . . . ?
Fe1 N4 N5 B1 -10(3) . . . . ?
Fe1 N4 C4 C5 176.0(14) . . . . ?
Fe1 N8 N9 C12 168.0(18) . . . . ?
Fe1 N8 N9 B1 -12(4) . . . . ?
Fe1 N8 C10 C11 -162.8(16) . . . . ?
Fe1 N6 N7 C9 175.1(13) . . . . ?
Fe1 N6 N7 B1 2(4) . . . . ?
Fe1 N6 C7 C8 -177.8(18) . . . . ?
O2 C27 C26 N14 -161(3) . . . . ?
O2 C27 C26 N15 4(5) . . . . ?
N16 C30 C29 N17 3(4) . . . . ?
N16 C28 C27 O2 -178(3) . . . . ?
N16 C28 C27 C26 -2(5) . . . . ?
N12 C19 C18 N13 -3(3) . . . . ?
N10 C15 C16 C17 6(3) . . . . ?
N10 C15 C16 O1 -180(2) . . . . ?
N4 N5 C6 C5 -3(3) . . . . ?
N4 N5 B1 N7 -44(4) . . . . ?
N4 N5 B1 N9 57(3) . . . . ?
N4 C4 C5 C6 -1(2) . . . . ?
N8 N9 C12 C11 -7(4) . . . . ?
N8 N9 B1 N7 62(3) . . . . ?
N8 N9 B1 N5 -47(4) . . . . ?
N6 N7 C9 C8 5(3) . . . . ?
N6 N7 B1 N5 50(5) . . . . ?
N6 N7 B1 N9 -56(3) . . . . ?
N6 C7 C8 C9 0(2) . . . . ?
N7 N6 C7 C8 3(3) . . . . ?
N5 N4 C4 C5 0(2) . . . . ?
N9 N8 C10 C11 -2(3) . . . . ?
N9 C12 C11 C10 5(3) . . . . ?
N17 C28 C27 O2 -6(6) . . . . ?
N17 C28 C27 C26 171(3) . . . . ?
N15 C25 C24 N14 5(4) . . . . ?
N11 C14 C13 N10 0(3) . . . . ?
N11 C15 C16 C17 179(2) . . . . ?
N11 C15 C16 O1 -6(3) . . . . ?
C14 N11 C15 N10 -2(2) . . . . ?
C14 N11 C15 C16 -176(2) . . . . ?
C14 N11 C20 C21 -14(4) . . . . ?
C30 N16 C28 N17 7(4) . . . . ?
C30 N16 C28 C27 180(3) . . . . ?
C29 N17 C28 N16 -5(4) . . . . ?
C29 N17 C28 C27 -179(3) . . . . ?
C29 N17 C33 C34 -7(6) . . . . ?
C28 N16 C30 C29 -6(4) . . . . ?
C28 N17 C29 C30 1(4) . . . . ?
C28 N17 C33 C34 171(4) . . . . ?
C28 C27 C26 N14 22(5) . . . . ?
C28 C27 C26 N15 -172(3) . . . . ?
C26 N14 C24 C25 -3(4) . . . . ?
C26 N15 C25 C24 -4(4) . . . . ?
C26 N15 C31 C32 -173(4) . . . . ?
C25 N15 C26 N14 2(4) . . . . ?
C25 N15 C26 C27 -165(3) . . . . ?
C25 N15 C31 C32 9(6) . . . . ?
C24 N14 C26 N15 1(4) . . . . ?
C24 N14 C26 C27 168(3) . . . . ?
C31 N15 C26 N14 -177(4) . . . . ?
C31 N15 C26 C27 16(5) . . . . ?
C31 N15 C25 C24 174(4) . . . . ?
C13 N10 C15 N11 2(2) . . . . ?
C13 N10 C15 C16 176.9(16) . . . . ?
C15 N10 C13 C14 -2(3) . . . . ?
C15 N11 C14 C13 1(3) . . . . ?
C15 N11 C20 C21 167.6(19) . . . . ?
C15 C16 C17 N12 8(4) . . . . ?
C15 C16 C17 N13 -176(2) . . . . ?
C20 N11 C14 C13 -177(3) . . . . ?
C20 N11 C15 N10 176(3) . . . . ?
C20 N11 C15 C16 2(4) . . . . ?
C17 N12 C19 C18 0(3) . . . . ?
C17 N13 C18 C19 5(2) . . . . ?
C17 N13 C22 C23 -163(2) . . . . ?
C19 N12 C17 N13 3(3) . . . . ?
C19 N12 C17 C16 179(2) . . . . ?
C18 N13 C17 N12 -5(3) . . . . ?
C18 N13 C17 C16 178.7(19) . . . . ?
C18 N13 C22 C23 20(5) . . . . ?
C22 N13 C17 N12 177(3) . . . . ?
C22 N13 C17 C16 1(3) . . . . ?
C22 N13 C18 C19 -178(2) . . . . ?
C4 N4 N5 C6 2(2) . . . . ?
C4 N4 N5 B1 167.1(18) . . . . ?
C4 C5 C6 N5 2(3) . . . . ?
C6 N5 B1 N7 118(4) . . . . ?
C6 N5 B1 N9 -142(3) . . . . ?
C12 N9 B1 N7 -118(3) . . . . ?
C12 N9 B1 N5 133(3) . . . . ?
C12 C11 C10 N8 -3(3) . . . . ?
C10 N8 N9 C12 6(4) . . . . ?
C10 N8 N9 B1 -174(2) . . . . ?
C7 N6 N7 C9 -6(4) . . . . ?
C7 N6 N7 B1 -178(2) . . . . ?
C7 C8 C9 N7 -3(2) . . . . ?
C9 N7 B1 N5 -122(4) . . . . ?
C9 N7 B1 N9 131(2) . . . . ?
B1 N7 C9 C8 178(2) . . . . ?
B1 N5 C6 C5 -166(2) . . . . ?
B1 N9 C12 C11 173(2) . . . . ?
O1 C16 C17 N12 -165(3) . . . . ?
O1 C16 C17 N13 11(4) . . . . ?
C33 N17 C29 C30 179(4) . . . . ?
C33 N17 C28 N16 177(3) . . . . ?
C33 N17 C28 C27 4(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal mounted in a Diamond anvil cell of 100\"i>0 opening angle'
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT029_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.282 Why?  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT088_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.70 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT911_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       4084 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT950_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: _Calculated (ThMax) and CIF-Reported Hmax Differ           5 Units   
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT956_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: _Calculated (ThMax) and CIF-Reported Hmax Differ           5 Units 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         54 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT933_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: Number of HKL-OMIT Records in Embedded .res File          3
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_vrf_PLAT234_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: Large Hirshfeld Difference P1       --F4       .       0.39 Ang.  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data.
;
_vrf_PLAT155_mo_dac-final_fe2co2_c11_0p75gp_a 
;
PROBLEM: The Triclinic Unitcell is NOT Reduced   
RESPONSE: Cell parameters are keep in the same order to compare different 
pressure
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_all_good_c13_0p7gpa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355117'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.204(19)
_cell_length_b                   13.72(3)
_cell_length_c                   13.95(3)
_cell_angle_alpha                114.14(6)
_cell_angle_beta                 96.33(7)
_cell_angle_gamma                116.39(6)
_cell_volume                     1929(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    494
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.20
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0762 after correction.
The Ratio of minimum to maximum transmission is 0.7581.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1932
_diffrn_reflns_av_unetI/netI     0.2710
_diffrn_reflns_Laue_measured_fraction_full 0.280
_diffrn_reflns_Laue_measured_fraction_max 0.274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6342
_diffrn_reflns_point_group_measured_fraction_full 0.280
_diffrn_reflns_point_group_measured_fraction_max 0.274
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.457
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.280
_diffrn_measured_fraction_theta_max 0.274
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                815
_reflns_number_total             1956
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1956
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2517
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C35-O3
 1.43 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F1-F2 \\sim F3-F4 \\sim F5-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1371(3) 0.3983(6) 0.3319(4) 0.0374(14) Uiso 1 1 d . . . . .
Fe1 Fe 0.2487(4) 0.8273(6) 0.6191(5) 0.0412(15) Uiso 1 1 d . . . . .
O2 O 0.0080(18) 0.120(3) -0.058(2) 0.058(6) Uiso 1 1 d . . . . .
N2 N 0.127(2) 0.554(3) 0.433(3) 0.046(7) Uiso 1 1 d . . . . .
N16 N 0.0415(18) 0.371(3) 0.186(2) 0.032(6) Uiso 1 1 d . . . . .
N14 N 0.151(2) 0.248(3) 0.227(2) 0.043(7) Uiso 1 1 d . . . . .
N12 N 0.235(2) 0.436(4) 0.494(3) 0.039(7) Uiso 1 1 d . . . . .
N10 N 0.308(2) 0.525(4) 0.336(3) 0.041(7) Uiso 1 1 d . . . . .
N1 N 0.024(2) 0.736(3) 0.664(3) 0.049(7) Uiso 1 1 d . . . . .
N3 N 0.147(3) 0.876(5) 0.458(4) 0.091(12) Uiso 1 1 d . . . . .
N4 N 0.394(2) 0.864(4) 0.593(3) 0.051(7) Uiso 1 1 d . . . . .
N8 N 0.315(3) 0.798(4) 0.724(3) 0.039(8) Uiso 1 1 d . . . . .
N6 N 0.330(2) 0.998(3) 0.741(3) 0.052(7) Uiso 1 1 d . . . . .
N7 N 0.447(2) 1.060(3) 0.808(3) 0.042(6) Uiso 1 1 d . . . . .
N5 N 0.504(2) 0.938(4) 0.674(3) 0.053(8) Uiso 1 1 d . . . . .
N9 N 0.427(3) 0.875(5) 0.797(4) 0.055(9) Uiso 1 1 d . . . . .
N17 N -0.050(2) 0.311(3) 0.009(3) 0.047(7) Uiso 1 1 d . . . . .
N15 N 0.172(2) 0.120(3) 0.086(3) 0.036(7) Uiso 1 1 d . . . . .
N13 N 0.372(2) 0.540(3) 0.652(3) 0.039(7) Uiso 1 1 d . . . . .
N11 N 0.500(2) 0.649(4) 0.374(3) 0.048(8) Uiso 1 1 d . . . . .
C14 C 0.441(3) 0.625(5) 0.281(4) 0.060(11) Uiso 1 1 d . . . . .
H14 H 0.474690 0.658143 0.237727 0.072 Uiso 1 1 calc R U . . .
C30 C 0.000(2) 0.449(4) 0.184(3) 0.033(7) Uiso 1 1 d . . . . .
H30 H 0.009150 0.517255 0.246812 0.039 Uiso 1 1 calc R U . . .
C29 C -0.055(2) 0.411(4) 0.075(3) 0.046(9) Uiso 1 1 d . . . . .
H29 H -0.089220 0.447809 0.051008 0.055 Uiso 1 1 calc R U . . .
C34 C -0.166(3) 0.264(4) -0.160(3) 0.061(10) Uiso 1 1 d . . . . .
H34A H -0.185378 0.323091 -0.120996 0.073 Uiso 1 1 calc R U . . .
H34B H -0.196820 0.218877 -0.238682 0.073 Uiso 1 1 calc R U . . .
C28 C 0.016(3) 0.293(4) 0.077(3) 0.043(8) Uiso 1 1 d . . . . .
C27 C 0.049(2) 0.200(4) 0.038(3) 0.030(7) Uiso 1 1 d . . . . .
C26 C 0.128(2) 0.201(3) 0.115(3) 0.028(7) Uiso 1 1 d . . . . .
C25 C 0.225(3) 0.135(4) 0.167(3) 0.046(9) Uiso 1 1 d . . . . .
H25 H 0.276276 0.105625 0.167399 0.055 Uiso 1 1 calc R U . . .
C24 C 0.206(3) 0.198(4) 0.267(4) 0.057(10) Uiso 1 1 d . . . . .
H24 H 0.225248 0.204973 0.336479 0.069 Uiso 1 1 calc R U . . .
C31 C 0.177(3) 0.057(4) -0.020(3) 0.060(10) Uiso 1 1 d . . . . .
H31 H 0.156121 0.071385 -0.076328 0.072 Uiso 1 1 calc R U . . .
C32 C 0.213(2) -0.025(4) -0.041(3) 0.046(8) Uiso 1 1 d . . . . .
H32A H 0.234018 -0.039795 0.014489 0.055 Uiso 1 1 calc R U . . .
H32B H 0.215701 -0.066302 -0.111729 0.055 Uiso 1 1 calc R U . . .
C13 C 0.319(3) 0.543(5) 0.252(4) 0.059(11) Uiso 1 1 d . . . . .
H13 H 0.257061 0.506924 0.185992 0.071 Uiso 1 1 calc R U . . .
C2 C 0.177(2) 0.663(4) 0.503(3) 0.036(8) Uiso 1 1 d . . . . .
C15 C 0.415(3) 0.579(5) 0.408(4) 0.041(9) Uiso 1 1 d . . . . .
C20 C 0.628(3) 0.727(5) 0.437(4) 0.056(10) Uiso 1 1 d . . . . .
H20 H 0.659040 0.748350 0.510810 0.067 Uiso 1 1 calc R U . . .
C21 C 0.696(3) 0.765(5) 0.384(4) 0.058(10) Uiso 1 1 d . . . . .
H21A H 0.661720 0.741247 0.310501 0.070 Uiso 1 1 calc R U . . .
H21B H 0.779795 0.815574 0.420133 0.070 Uiso 1 1 calc R U . . .
C16 C 0.437(3) 0.585(5) 0.512(4) 0.044(9) Uiso 1 1 d . . . . .
C17 C 0.349(3) 0.523(5) 0.551(4) 0.054(10) Uiso 1 1 d . . . . .
C19 C 0.183(4) 0.404(5) 0.558(4) 0.067(12) Uiso 1 1 d . . . . .
H19 H 0.100405 0.349405 0.537636 0.080 Uiso 1 1 calc R U . . .
C18 C 0.269(2) 0.462(4) 0.661(3) 0.040(9) Uiso 1 1 d . . . . .
H18 H 0.258951 0.450393 0.721331 0.048 Uiso 1 1 calc R U . . .
C22 C 0.494(3) 0.631(5) 0.735(4) 0.057(10) Uiso 1 1 d . . . . .
H22 H 0.555254 0.696232 0.731263 0.068 Uiso 1 1 calc R U . . .
C23 C 0.504(4) 0.602(6) 0.827(4) 0.071(11) Uiso 1 1 d . . . . .
H23A H 0.437659 0.534755 0.824412 0.085 Uiso 1 1 calc R U . . .
H23B H 0.576738 0.652047 0.887796 0.085 Uiso 1 1 calc R U . . .
C4 C 0.419(3) 0.858(5) 0.493(4) 0.075(11) Uiso 1 1 d . . . . .
H4 H 0.358976 0.820733 0.425281 0.090 Uiso 1 1 calc R U . . .
C5 C 0.543(3) 0.913(5) 0.510(4) 0.067(11) Uiso 1 1 d . . . . .
H5 H 0.581958 0.917060 0.458314 0.080 Uiso 1 1 calc R U . . .
C6 C 0.590(3) 0.960(5) 0.622(4) 0.072(11) Uiso 1 1 d . . . . .
H6 H 0.672014 1.002935 0.660601 0.087 Uiso 1 1 calc R U . . .
C12 C 0.436(4) 0.848(7) 0.878(5) 0.060(12) Uiso 1 1 d . . . . .
H12 H 0.505867 0.893399 0.939714 0.072 Uiso 1 1 calc R U . . .
C11 C 0.335(3) 0.751(5) 0.860(4) 0.074(13) Uiso 1 1 d . . . . .
H11 H 0.320807 0.711970 0.902270 0.089 Uiso 1 1 calc R U . . .
C10 C 0.255(4) 0.719(6) 0.763(4) 0.055(11) Uiso 1 1 d . . . . .
H10 H 0.173617 0.653422 0.729604 0.066 Uiso 1 1 calc R U . . .
C7 C 0.299(3) 1.087(4) 0.769(3) 0.055(9) Uiso 1 1 d . . . . .
H7 H 0.223296 1.069222 0.736405 0.066 Uiso 1 1 calc R U . . .
C8 C 0.397(3) 1.208(4) 0.852(3) 0.057(10) Uiso 1 1 d . . . . .
H8 H 0.403767 1.286318 0.880992 0.068 Uiso 1 1 calc R U . . .
C9 C 0.480(3) 1.180(4) 0.879(3) 0.050(9) Uiso 1 1 d . . . . .
H9 H 0.552319 1.238862 0.940907 0.061 Uiso 1 1 calc R U . . .
C3 C 0.189(3) 0.863(4) 0.510(3) 0.041(9) Uiso 1 1 d . . . . .
C1 C 0.109(3) 0.776(4) 0.646(3) 0.037(8) Uiso 1 1 d . . . . .
B1 B 0.501(4) 0.985(6) 0.796(5) 0.039(10) Uiso 1 1 d . . . . .
H1 H 0.582634 1.035578 0.852762 0.046 Uiso 1 1 calc R U . . .
P1 P 0.2530(7) 0.4271(13) 0.9360(9) 0.046(3) Uiso 1 1 d D U . . .
F3 F 0.2839(17) 0.541(2) 0.9098(18) 0.111(8) Uiso 1 1 d D U . . .
F2 F 0.3152(17) 0.394(3) 0.8433(17) 0.131(9) Uiso 1 1 d D U . . .
F1 F 0.134(2) 0.359(4) 0.831(2) 0.138(10) Uiso 1 1 d D U . . .
F6 F 0.230(3) 0.318(2) 0.966(3) 0.205(16) Uiso 1 1 d D U . . .
F5 F 0.1807(17) 0.461(3) 1.0179(18) 0.116(8) Uiso 1 1 d D U . . .
F4 F 0.3805(17) 0.522(3) 1.034(2) 0.129(9) Uiso 1 1 d D U . . .
O3 O 0.872(2) 1.003(3) 0.652(3) 0.087(8) Uiso 1 1 d D . . . .
H3 H 0.817964 0.940141 0.649424 0.131 Uiso 1 1 calc R U . . .
C35 C 0.981(3) 1.003(5) 0.668(4) 0.072(11) Uiso 1 1 d D . . . .
H35A H 0.961382 0.917752 0.632390 0.087 Uiso 1 1 calc R U . . .
H35B H 1.024982 1.046881 0.746722 0.087 Uiso 1 1 calc R U . . .
H35C H 1.029415 1.046306 0.634656 0.087 Uiso 1 1 calc R U . . .
O1 O 0.547(2) 0.651(4) 0.571(3) 0.089(8) Uiso 1 1 d . . . . .
C33 C -0.094(3) 0.245(4) -0.104(3) 0.045(8) Uiso 1 1 d . . . . .
H33 H -0.074239 0.185995 -0.142698 0.054 Uiso 1 1 calc R 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
Co1 N2 2.09(2) . ?
Co1 N16 2.06(3) . ?
Co1 N14 2.09(2) . ?
Co1 N12 2.20(4) . ?
Co1 N10 2.12(5) . ?
Co1 N1 2.13(5) 2_566 ?
Fe1 N4 1.87(3) . ?
Fe1 N8 1.89(6) . ?
Fe1 N6 1.90(3) . ?
Fe1 C2 1.83(3) . ?
Fe1 C3 1.97(6) . ?
Fe1 C1 1.80(4) . ?
O2 C27 1.18(3) . ?
N2 C2 1.19(4) . ?
N16 C30 1.41(5) . ?
N16 C28 1.35(4) . ?
N14 C26 1.36(5) . ?
N14 C24 1.40(6) . ?
N12 C17 1.30(4) . ?
N12 C19 1.29(9) . ?
N10 C13 1.31(10) . ?
N10 C15 1.30(4) . ?
N1 C1 1.13(5) . ?
N3 C3 0.98(8) . ?
N4 N5 1.35(3) . ?
N4 C4 1.44(9) . ?
N8 N9 1.32(4) . ?
N8 C10 1.39(11) . ?
N6 N7 1.36(2) . ?
N6 C7 1.39(5) . ?
N7 C9 1.36(4) . ?
N7 B1 1.46(6) . ?
N5 C6 1.40(7) . ?
N5 B1 1.56(8) . ?
N9 C12 1.33(13) . ?
N9 B1 1.39(13) . ?
N17 C29 1.34(3) . ?
N17 C28 1.38(6) . ?
N17 C33 1.34(4) . ?
N15 C26 1.41(4) . ?
N15 C25 1.15(5) . ?
N15 C31 1.41(5) . ?
N13 C17 1.32(8) . ?
N13 C18 1.36(7) . ?
N13 C22 1.45(4) . ?
N11 C14 1.28(6) . ?
N11 C15 1.39(9) . ?
N11 C20 1.43(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.38(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.37(6) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.36(6) . ?
C28 C27 1.45(5) . ?
C27 C26 1.41(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.42(5) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.33(5) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.41(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.29(9) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.41(9) . ?
C16 O1 1.25(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.37(5) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.50(11) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.41(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.36(7) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.29(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.39(7) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.40(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.38(5) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.630(14) . ?
P1 F2 1.624(13) . ?
P1 F1 1.596(13) . ?
P1 F6 1.627(14) . ?
P1 F5 1.622(13) . ?
P1 F4 1.579(12) . ?
O3 H3 0.8200 . ?
O3 C35 1.425(18) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N12 83.7(13) . . ?
N2 Co1 N10 89.3(13) . . ?
N2 Co1 N1 94.0(13) . 2_566 ?
N16 Co1 N2 92.2(12) . . ?
N16 Co1 N14 86.4(12) . . ?
N16 Co1 N12 175.9(8) . . ?
N16 Co1 N10 94.0(16) . . ?
N16 Co1 N1 91.7(14) . 2_566 ?
N14 Co1 N2 177(2) . . ?
N14 Co1 N12 97.6(13) . . ?
N14 Co1 N10 88.6(13) . . ?
N14 Co1 N1 88.2(13) . 2_566 ?
N10 Co1 N12 86.9(17) . . ?
N10 Co1 N1 173.3(17) . 2_566 ?
N1 Co1 N12 87.6(16) 2_566 . ?
N4 Fe1 N8 83(2) . . ?
N4 Fe1 N6 89.0(12) . . ?
N4 Fe1 C3 95(2) . . ?
N8 Fe1 N6 84.7(18) . . ?
N8 Fe1 C3 177(2) . . ?
N6 Fe1 C3 94.1(18) . . ?
C2 Fe1 N4 88.8(14) . . ?
C2 Fe1 N8 93.3(19) . . ?
C2 Fe1 N6 177.2(11) . . ?
C2 Fe1 C3 87.8(19) . . ?
C1 Fe1 N4 173(2) . . ?
C1 Fe1 N8 92(2) . . ?
C1 Fe1 N6 95.1(14) . . ?
C1 Fe1 C2 86.9(15) . . ?
C1 Fe1 C3 91(2) . . ?
C2 N2 Co1 149.6(19) . . ?
C30 N16 Co1 124.2(17) . . ?
C28 N16 Co1 132(3) . . ?
C28 N16 C30 103(3) . . ?
C26 N14 Co1 124(3) . . ?
C26 N14 C24 111(3) . . ?
C24 N14 Co1 124(2) . . ?
C17 N12 Co1 123(4) . . ?
C19 N12 Co1 124(2) . . ?
C19 N12 C17 110(4) . . ?
C13 N10 Co1 121(2) . . ?
C15 N10 Co1 128(4) . . ?
C15 N10 C13 110(4) . . ?
C1 N1 Co1 160(3) . 2_566 ?
N5 N4 Fe1 125(3) . . ?
N5 N4 C4 104(3) . . ?
C4 N4 Fe1 128(2) . . ?
N9 N8 Fe1 124(5) . . ?
N9 N8 C10 105(5) . . ?
C10 N8 Fe1 129(3) . . ?
N7 N6 Fe1 121.3(18) . . ?
N7 N6 C7 107(2) . . ?
C7 N6 Fe1 131.1(19) . . ?
N6 N7 B1 118(3) . . ?
C9 N7 N6 106(2) . . ?
C9 N7 B1 136(2) . . ?
N4 N5 C6 107(4) . . ?
N4 N5 B1 114(3) . . ?
C6 N5 B1 139(3) . . ?
N8 N9 C12 109(7) . . ?
N8 N9 B1 118(7) . . ?
C12 N9 B1 130(4) . . ?
C29 N17 C28 109(3) . . ?
C29 N17 C33 126(4) . . ?
C33 N17 C28 125(3) . . ?
C25 N15 C26 109(3) . . ?
C25 N15 C31 124(3) . . ?
C31 N15 C26 126(4) . . ?
C17 N13 C18 110(3) . . ?
C17 N13 C22 120(5) . . ?
C18 N13 C22 130(5) . . ?
C14 N11 C15 106(4) . . ?
C14 N11 C20 131(6) . . ?
C15 N11 C20 123(5) . . ?
N11 C14 H14 125.0 . . ?
N11 C14 C13 110(6) . . ?
C13 C14 H14 125.0 . . ?
C29 C30 N16 111(2) . . ?
C29 C30 H30 124.7 . . ?
N17 C29 C30 106(4) . . ?
N17 C29 H29 126.9 . . ?
C30 C29 H29 126.9 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 N17 110(3) . . ?
N16 C28 C27 124(4) . . ?
N17 C28 C27 126(3) . . ?
O2 C27 C28 121(4) . . ?
O2 C27 C26 119(3) . . ?
C26 C27 C28 120(3) . . ?
N14 C26 N15 104(4) . . ?
N14 C26 C27 129(2) . . ?
C27 C26 N15 125(2) . . ?
N15 C25 H25 121.6 . . ?
N15 C25 C24 117(3) . . ?
C24 C25 H25 121.6 . . ?
N14 C24 C25 98(4) . . ?
N14 C24 H24 131.1 . . ?
C25 C24 H24 131.1 . . ?
C32 C31 N15 121(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 C14 106(4) . . ?
N10 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N2 C2 Fe1 175(5) . . ?
N10 C15 N11 108(6) . . ?
N10 C15 C16 125(5) . . ?
N11 C15 C16 126(4) . . ?
N11 C20 H20 122.2 . . ?
C21 C20 N11 116(5) . . ?
C21 C20 H20 122.2 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C15 C16 C17 126(4) . . ?
O1 C16 C15 114(5) . . ?
O1 C16 C17 120(5) . . ?
N12 C17 N13 107(6) . . ?
N12 C17 C16 128(5) . . ?
N13 C17 C16 125(4) . . ?
N12 C19 H19 125.2 . . ?
N12 C19 C18 110(4) . . ?
C18 C19 H19 125.2 . . ?
N13 C18 C19 103(5) . . ?
N13 C18 H18 128.7 . . ?
C19 C18 H18 128.7 . . ?
N13 C22 H22 125.7 . . ?
N13 C22 C23 109(6) . . ?
C23 C22 H22 125.7 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 123.5 . . ?
C5 C4 N4 113(4) . . ?
C5 C4 H4 123.5 . . ?
C6 C5 C4 100(5) . . ?
C6 C5 H5 130.1 . . ?
N5 C6 H6 122.5 . . ?
C5 C6 N5 115(3) . . ?
C5 C6 H6 122.5 . . ?
N9 C12 H12 123.8 . . ?
C11 C12 N9 112(5) . . ?
C11 C12 H12 123.8 . . ?
C12 C11 H11 127.9 . . ?
C12 C11 C10 104(8) . . ?
C10 C11 H11 127.9 . . ?
N8 C10 H10 125.3 . . ?
C11 C10 N8 109(4) . . ?
N6 C7 H7 124.1 . . ?
N6 C7 C8 112(3) . . ?
C8 C7 H7 124.1 . . ?
C7 C8 H8 129.7 . . ?
C9 C8 C7 101(4) . . ?
C9 C8 H8 129.7 . . ?
N7 C9 C8 114(3) . . ?
N7 C9 H9 123.1 . . ?
C8 C9 H9 123.1 . . ?
N3 C3 Fe1 171(6) . . ?
N1 C1 Fe1 173(5) . . ?
N7 B1 N5 104(6) . . ?
N7 B1 H1 111.7 . . ?
N5 B1 H1 111.7 . . ?
N9 B1 N7 112(4) . . ?
N9 B1 N5 105(4) . . ?
N9 B1 H1 111.7 . . ?
F2 P1 F3 79.8(19) . . ?
F2 P1 F6 99(2) . . ?
F1 P1 F3 79.3(19) . . ?
F1 P1 F2 85.7(11) . . ?
F1 P1 F6 104(2) . . ?
F1 P1 F5 88.2(13) . . ?
F6 P1 F3 176.9(14) . . ?
F5 P1 F3 95.6(16) . . ?
F5 P1 F2 172.9(16) . . ?
F5 P1 F6 85.6(12) . . ?
F4 P1 F3 87.0(12) . . ?
F4 P1 F2 91.3(12) . . ?
F4 P1 F1 166(2) . . ?
F4 P1 F6 90.1(17) . . ?
F4 P1 F5 93.8(13) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 C34 119(3) . . ?
C34 C33 H33 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 177(3) . . . . ?
Co1 N16 C28 N17 -179(3) . . . . ?
Co1 N16 C28 C27 3(7) . . . . ?
Co1 N14 C26 N15 168(2) . . . . ?
Co1 N14 C26 C27 -28(6) . . . . ?
Co1 N14 C24 C25 -162(3) . . . . ?
Co1 N12 C17 N13 166(3) . . . . ?
Co1 N12 C17 C16 -17(6) . . . . ?
Co1 N12 C19 C18 -169(2) . . . . ?
Co1 N10 C13 C14 -177(2) . . . . ?
Co1 N10 C15 N11 177(2) . . . . ?
Co1 N10 C15 C16 -14(5) . . . . ?
Fe1 N4 N5 C6 -170(4) . . . . ?
Fe1 N4 N5 B1 5(6) . . . . ?
Fe1 N4 C4 C5 169(3) . . . . ?
Fe1 N8 N9 C12 163(3) . . . . ?
Fe1 N8 N9 B1 0(4) . . . . ?
Fe1 N8 C10 C11 -164.1(19) . . . . ?
Fe1 N6 N7 C9 175(4) . . . . ?
Fe1 N6 N7 B1 -11(7) . . . . ?
Fe1 N6 C7 C8 -167(4) . . . . ?
O2 C27 C26 N14 -154(5) . . . . ?
O2 C27 C26 N15 7(7) . . . . ?
N16 C30 C29 N17 0(5) . . . . ?
N16 C28 C27 O2 168(5) . . . . ?
N16 C28 C27 C26 -10(7) . . . . ?
N12 C19 C18 N13 6(5) . . . . ?
N10 C15 C16 C17 7(6) . . . . ?
N10 C15 C16 O1 -175(4) . . . . ?
N4 Fe1 N8 N9 47(2) . . . . ?
N4 Fe1 N8 C10 -152(3) . . . . ?
N4 N5 C6 C5 6(6) . . . . ?
N4 N5 B1 N7 -62(6) . . . . ?
N4 N5 B1 N9 56(5) . . . . ?
N4 C4 C5 C6 -4(6) . . . . ?
N8 Fe1 N4 N5 -47(4) . . . . ?
N8 Fe1 N4 C4 156(5) . . . . ?
N8 N9 C12 C11 4(4) . . . . ?
N8 N9 B1 N7 54(6) . . . . ?
N8 N9 B1 N5 -59(3) . . . . ?
N6 Fe1 N4 N5 38(4) . . . . ?
N6 Fe1 N4 C4 -119(5) . . . . ?
N6 Fe1 N8 N9 -43(2) . . . . ?
N6 Fe1 N8 C10 118(3) . . . . ?
N6 N7 C9 C8 -10(7) . . . . ?
N6 N7 B1 N5 65(6) . . . . ?
N6 N7 B1 N9 -48(7) . . . . ?
N6 C7 C8 C9 -7(7) . . . . ?
N7 N6 C7 C8 1(7) . . . . ?
N5 N4 C4 C5 8(6) . . . . ?
N9 N8 C10 C11 0(3) . . . . ?
N9 C12 C11 C10 -3(4) . . . . ?
N17 C28 C27 O2 -10(8) . . . . ?
N17 C28 C27 C26 173(5) . . . . ?
N15 C25 C24 N14 -15(6) . . . . ?
N11 C14 C13 N10 4(5) . . . . ?
N11 C15 C16 C17 174(5) . . . . ?
N11 C15 C16 O1 -7(5) . . . . ?
C14 N11 C15 N10 -5(4) . . . . ?
C14 N11 C15 C16 -174(4) . . . . ?
C14 N11 C20 C21 -11(6) . . . . ?
C30 N16 C28 N17 -7(5) . . . . ?
C30 N16 C28 C27 176(5) . . . . ?
C29 N17 C28 N16 7(6) . . . . ?
C29 N17 C28 C27 -175(5) . . . . ?
C29 N17 C33 C34 -11(8) . . . . ?
C28 N16 C30 C29 4(5) . . . . ?
C28 N17 C29 C30 -4(5) . . . . ?
C28 N17 C33 C34 174(5) . . . . ?
C28 C27 C26 N14 24(7) . . . . ?
C28 C27 C26 N15 -176(5) . . . . ?
C26 N14 C24 C25 8(5) . . . . ?
C26 N15 C25 C24 15(7) . . . . ?
C26 N15 C31 C32 -175(4) . . . . ?
C25 N15 C26 N14 -9(5) . . . . ?
C25 N15 C26 C27 -173(5) . . . . ?
C25 N15 C31 C32 21(7) . . . . ?
C24 N14 C26 N15 -1(5) . . . . ?
C24 N14 C26 C27 163(4) . . . . ?
C31 N15 C26 N14 -175(4) . . . . ?
C31 N15 C26 C27 21(7) . . . . ?
C31 N15 C25 C24 -178(5) . . . . ?
C13 N10 C15 N11 7(5) . . . . ?
C13 N10 C15 C16 176(5) . . . . ?
C2 Fe1 N4 N5 -140(4) . . . . ?
C2 Fe1 N4 C4 62(5) . . . . ?
C2 Fe1 N8 N9 135(2) . . . . ?
C2 Fe1 N8 C10 -64(3) . . . . ?
C15 N10 C13 C14 -7(5) . . . . ?
C15 N11 C14 C13 0(4) . . . . ?
C15 N11 C20 C21 167(5) . . . . ?
C15 C16 C17 N12 11(7) . . . . ?
C15 C16 C17 N13 -173(4) . . . . ?
C20 N11 C14 C13 179(3) . . . . ?
C20 N11 C15 N10 177(3) . . . . ?
C20 N11 C15 C16 8(6) . . . . ?
C17 N12 C19 C18 -7(6) . . . . ?
C17 N13 C18 C19 -3(4) . . . . ?
C17 N13 C22 C23 -162(3) . . . . ?
C19 N12 C17 N13 4(5) . . . . ?
C19 N12 C17 C16 -179(5) . . . . ?
C18 N13 C17 N12 0(4) . . . . ?
C18 N13 C17 C16 -177(4) . . . . ?
C18 N13 C22 C23 18(5) . . . . ?
C22 N13 C17 N12 179(3) . . . . ?
C22 N13 C17 C16 3(6) . . . . ?
C22 N13 C18 C19 177(3) . . . . ?
C4 N4 N5 C6 -8(5) . . . . ?
C4 N4 N5 B1 167(5) . . . . ?
C4 C5 C6 N5 -1(6) . . . . ?
C6 N5 B1 N7 110(6) . . . . ?
C6 N5 B1 N9 -132(6) . . . . ?
C12 N9 B1 N7 -104(5) . . . . ?
C12 N9 B1 N5 143(4) . . . . ?
C12 C11 C10 N8 2(3) . . . . ?
C10 N8 N9 C12 -2(4) . . . . ?
C10 N8 N9 B1 -165(3) . . . . ?
C7 N6 N7 C9 5(6) . . . . ?
C7 N6 N7 B1 179(6) . . . . ?
C7 C8 C9 N7 10(7) . . . . ?
C9 N7 B1 N5 -123(7) . . . . ?
C9 N7 B1 N9 124(7) . . . . ?
C3 Fe1 N4 N5 132(4) . . . . ?
C3 Fe1 N4 C4 -25(5) . . . . ?
C1 Fe1 N8 N9 -138(2) . . . . ?
C1 Fe1 N8 C10 23(3) . . . . ?
B1 N7 C9 C8 177(7) . . . . ?
B1 N5 C6 C5 -167(7) . . . . ?
B1 N9 C12 C11 163(3) . . . . ?
O1 C16 C17 N12 -168(4) . . . . ?
O1 C16 C17 N13 8(7) . . . . ?
C33 N17 C29 C30 -180(4) . . . . ?
C33 N17 C28 N16 -178(4) . . . . ?
C33 N17 C28 C27 0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_ATOM007_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was refined only with isotropic atoms because 
the experiment was done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space leading to a low Data parameters ratio 
;
_vrf_PLAT029_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT210_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT911_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT002_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT003_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT172_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT176_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT178_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT187_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT860_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT933_mo_allgood_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_all_good_c13_0p45gpa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2355118'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch' 'University of Lorraine'
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.609(15)
_cell_length_b                   14.05(2)
_cell_length_c                   14.45(2)
_cell_angle_alpha                114.38(5)
_cell_angle_beta                 96.80(5)
_cell_angle_gamma                115.85(4)
_cell_volume                     2109(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    589
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.8434.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2113
_diffrn_reflns_av_unetI/netI     0.2295
_diffrn_reflns_Laue_measured_fraction_full 0.284
_diffrn_reflns_Laue_measured_fraction_max 0.284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11798
_diffrn_reflns_point_group_measured_fraction_full 0.284
_diffrn_reflns_point_group_measured_fraction_max 0.284
_diffrn_reflns_theta_full        25.189
_diffrn_reflns_theta_max         25.189
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.284
_diffrn_measured_fraction_theta_max 0.284
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                975
_reflns_number_total             2163
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2163
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1057
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1884P)²+0.2761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2692
_refine_ls_wR_factor_ref         0.3446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C35-O3
 1.43 with sigma of 0.02
 P1-F1 = P1-F2 = P1-F3 = P1-F4 = P1-F5 = P1-F6
 1.65 with sigma of 0.02
 F1-F2 \\sim F3-F4 \\sim F5-F6
 with sigma of 0.02
 P1-F1 \\sim P1-F2 \\sim P1-F3 \\sim P1-F4 \\sim P1-F5 \\sim P1-F6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P1, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
5.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
5.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
5.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.1399(3) 0.4003(4) 0.3346(3) 0.0429(12) Uiso 1 1 d . . . . .
Fe1 Fe 0.2466(3) 0.8264(5) 0.6204(4) 0.0439(12) Uiso 1 1 d . . . . .
O2 O 0.0147(15) 0.126(2) -0.0556(19) 0.072(5) Uiso 1 1 d . . . . .
N2 N 0.1316(15) 0.555(2) 0.435(2) 0.049(5) Uiso 1 1 d . . . . .
N16 N 0.0447(15) 0.373(2) 0.1884(18) 0.040(5) Uiso 1 1 d . . . . .
N14 N 0.1489(15) 0.250(2) 0.2292(18) 0.040(5) Uiso 1 1 d . . . . .
N12 N 0.2390(16) 0.441(3) 0.4904(19) 0.033(5) Uiso 1 1 d . . . . .
N10 N 0.3051(18) 0.522(3) 0.337(2) 0.054(6) Uiso 1 1 d . . . . .
N1 N 0.0171(18) 0.726(3) 0.659(2) 0.051(6) Uiso 1 1 d . . . . .
N3 N 0.155(3) 0.884(4) 0.457(3) 0.104(10) Uiso 1 1 d . . . . .
N4 N 0.3918(18) 0.868(3) 0.595(2) 0.058(6) Uiso 1 1 d . . . . .
N8 N 0.310(2) 0.800(4) 0.730(3) 0.055(7) Uiso 1 1 d . . . . .
N6 N 0.3242(16) 1.002(2) 0.739(2) 0.051(6) Uiso 1 1 d . . . . .
N7 N 0.4367(17) 1.061(3) 0.809(2) 0.050(5) Uiso 1 1 d . . . . .
N5 N 0.4957(19) 0.938(3) 0.679(2) 0.065(6) Uiso 1 1 d . . . . .
N9 N 0.422(2) 0.876(4) 0.804(3) 0.048(6) Uiso 1 1 d . . . . .
N17 N -0.0452(17) 0.317(3) 0.013(2) 0.055(6) Uiso 1 1 d . . . . .
N15 N 0.1723(17) 0.125(3) 0.088(2) 0.056(6) Uiso 1 1 d . . . . .
N13 N 0.3790(17) 0.544(2) 0.646(2) 0.047(6) Uiso 1 1 d . . . . .
N11 N 0.4992(19) 0.648(3) 0.375(2) 0.050(6) Uiso 1 1 d . . . . .
C14 C 0.440(3) 0.622(4) 0.281(3) 0.083(10) Uiso 1 1 d . . . . .
H14 H 0.470831 0.652459 0.238528 0.100 Uiso 1 1 calc R U . . .
C30 C 0.0004(19) 0.446(3) 0.188(2) 0.043(6) Uiso 1 1 d . . . . .
H30 H 0.007657 0.511244 0.249337 0.052 Uiso 1 1 calc R U . . .
C29 C -0.055(2) 0.407(3) 0.083(3) 0.062(8) Uiso 1 1 d . . . . .
H29 H -0.094216 0.439375 0.063003 0.074 Uiso 1 1 calc R U . . .
C34 C -0.159(3) 0.264(4) -0.152(3) 0.087(10) Uiso 1 1 d . . . . .
H34A H -0.183886 0.315851 -0.113778 0.105 Uiso 1 1 calc R U . . .
H34B H -0.187601 0.221359 -0.227768 0.105 Uiso 1 1 calc R U . . .
C28 C 0.018(2) 0.292(3) 0.082(3) 0.048(7) Uiso 1 1 d . . . . .
C27 C 0.049(2) 0.199(3) 0.040(2) 0.040(6) Uiso 1 1 d . . . . .
C26 C 0.1266(19) 0.202(3) 0.118(2) 0.041(6) Uiso 1 1 d . . . . .
C25 C 0.220(2) 0.127(3) 0.181(3) 0.055(7) Uiso 1 1 d . . . . .
H25 H 0.254508 0.083861 0.184974 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2044(18) 0.205(3) 0.266(2) 0.044(6) Uiso 1 1 d . . . . .
H24 H 0.228192 0.223617 0.337994 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1759(19) 0.062(3) -0.021(3) 0.057(7) Uiso 1 1 d . . . . .
H31 H 0.153741 0.078472 -0.073095 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2104(18) -0.018(3) -0.046(3) 0.057(7) Uiso 1 1 d . . . . .
H32A H 0.232625 -0.034527 0.006330 0.069 Uiso 1 1 calc R U . . .
H32B H 0.212237 -0.056583 -0.114686 0.069 Uiso 1 1 calc R U . . .
C13 C 0.322(2) 0.540(4) 0.257(3) 0.055(8) Uiso 1 1 d . . . . .
H13 H 0.261987 0.503681 0.192293 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1745(19) 0.659(3) 0.502(2) 0.046(6) Uiso 1 1 d . . . . .
C15 C 0.418(2) 0.590(4) 0.408(3) 0.044(7) Uiso 1 1 d . . . . .
C20 C 0.624(2) 0.729(3) 0.437(3) 0.056(8) Uiso 1 1 d . . . . .
H20 H 0.653298 0.760526 0.511819 0.067 Uiso 1 1 calc R U . . .
C21 C 0.691(2) 0.756(3) 0.388(3) 0.059(8) Uiso 1 1 d . . . . .
H21A H 0.659761 0.723152 0.313171 0.071 Uiso 1 1 calc R U . . .
H21B H 0.771348 0.807523 0.425136 0.071 Uiso 1 1 calc R U . . .
C16 C 0.437(2) 0.584(3) 0.515(3) 0.046(7) Uiso 1 1 d . . . . .
C17 C 0.349(2) 0.521(3) 0.547(3) 0.039(7) Uiso 1 1 d . . . . .
C19 C 0.187(3) 0.402(4) 0.559(3) 0.075(9) Uiso 1 1 d . . . . .
H19 H 0.108396 0.344776 0.537944 0.090 Uiso 1 1 calc R U . . .
C18 C 0.272(2) 0.463(3) 0.661(3) 0.060(8) Uiso 1 1 d . . . . .
H18 H 0.265216 0.456316 0.721501 0.072 Uiso 1 1 calc R U . . .
C22 C 0.501(2) 0.639(4) 0.727(3) 0.065(8) Uiso 1 1 d . . . . .
H22 H 0.560062 0.704977 0.727049 0.079 Uiso 1 1 calc R U . . .
C23 C 0.503(3) 0.593(4) 0.828(3) 0.070(8) Uiso 1 1 d . . . . .
H23A H 0.436146 0.524331 0.817965 0.084 Uiso 1 1 calc R U . . .
H23B H 0.570112 0.638237 0.888974 0.084 Uiso 1 1 calc R U . . .
C4 C 0.418(3) 0.857(4) 0.508(4) 0.081(9) Uiso 1 1 d . . . . .
H4 H 0.362110 0.818193 0.440183 0.097 Uiso 1 1 calc R U . . .
C5 C 0.541(3) 0.908(4) 0.526(4) 0.093(10) Uiso 1 1 d . . . . .
H5 H 0.578740 0.902334 0.475962 0.111 Uiso 1 1 calc R U . . .
C6 C 0.585(3) 0.965(4) 0.631(3) 0.085(9) Uiso 1 1 d . . . . .
H6 H 0.664596 1.018492 0.671805 0.102 Uiso 1 1 calc R U . . .
C12 C 0.436(4) 0.852(5) 0.877(4) 0.077(11) Uiso 1 1 d . . . . .
H12 H 0.505620 0.895713 0.935713 0.093 Uiso 1 1 calc R U . . .
C11 C 0.331(3) 0.747(4) 0.857(3) 0.084(10) Uiso 1 1 d . . . . .
H11 H 0.314480 0.707172 0.895866 0.101 Uiso 1 1 calc R U . . .
C10 C 0.255(3) 0.720(4) 0.757(3) 0.052(9) Uiso 1 1 d . . . . .
H10 H 0.177237 0.653195 0.717842 0.063 Uiso 1 1 calc R U . . .
C7 C 0.289(2) 1.081(3) 0.771(3) 0.052(7) Uiso 1 1 d . . . . .
H7 H 0.213754 1.061065 0.741407 0.063 Uiso 1 1 calc R U . . .
C8 C 0.384(2) 1.200(3) 0.857(3) 0.056(7) Uiso 1 1 d . . . . .
H8 H 0.388447 1.275328 0.887840 0.067 Uiso 1 1 calc R U . . .
C9 C 0.468(2) 1.173(4) 0.883(3) 0.070(8) Uiso 1 1 d . . . . .
H9 H 0.537085 1.228346 0.943650 0.084 Uiso 1 1 calc R U . . .
C3 C 0.186(3) 0.855(4) 0.515(3) 0.055(8) Uiso 1 1 d . . . . .
C1 C 0.102(2) 0.769(3) 0.650(2) 0.040(6) Uiso 1 1 d . . . . .
B1 B 0.499(4) 0.993(5) 0.785(5) 0.071(10) Uiso 1 1 d . . . . .
H1 H 0.580330 1.046554 0.836569 0.085 Uiso 1 1 calc R U . . .
P1 P 0.2552(6) 0.4359(10) 0.9385(7) 0.055(2) Uiso 1 1 d D U . . .
F3 F 0.2833(16) 0.546(2) 0.9118(18) 0.154(9) Uiso 1 1 d D U . . .
F2 F 0.3160(17) 0.403(3) 0.8480(16) 0.178(10) Uiso 1 1 d D U . . .
F1 F 0.1401(19) 0.371(3) 0.8367(18) 0.173(9) Uiso 1 1 d D U . . .
F6 F 0.240(2) 0.333(2) 0.971(2) 0.229(14) Uiso 1 1 d D U . . .
F5 F 0.1834(15) 0.466(2) 1.0175(16) 0.145(8) Uiso 1 1 d D U . . .
F4 F 0.3817(15) 0.528(2) 1.0301(17) 0.141(8) Uiso 1 1 d D U . . .
O3 O 0.8687(19) 1.006(3) 0.651(2) 0.108(7) Uiso 1 1 d D . . . .
H3 H 0.818938 0.944258 0.649399 0.162 Uiso 1 1 calc R U . . .
C35 C 0.977(2) 1.013(4) 0.670(4) 0.087(10) Uiso 1 1 d D . . . .
H35A H 0.969147 0.947805 0.680386 0.104 Uiso 1 1 calc R U . . .
H35B H 1.036096 1.091803 0.733175 0.104 Uiso 1 1 calc R U . . .
H35C H 0.999207 1.005622 0.607438 0.104 Uiso 1 1 calc R U . . .
O1 O 0.5460(19) 0.648(3) 0.574(2) 0.104(7) Uiso 1 1 d . . . . .
C33 C -0.090(2) 0.253(3) -0.103(3) 0.062(8) Uiso 1 1 d . . . . .
H33 H -0.066638 0.201365 -0.142060 0.075 Uiso 1 1 calc R 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
Co1 N2 2.115(19) . ?
Co1 N16 2.13(3) . ?
Co1 N14 2.098(17) . ?
Co1 N12 2.18(3) . ?
Co1 N10 2.14(4) . ?
Co1 N1 2.15(4) 2_566 ?
Fe1 N4 1.93(3) . ?
Fe1 N8 1.95(6) . ?
Fe1 N6 1.99(2) . ?
Fe1 C2 1.92(2) . ?
Fe1 C3 1.91(6) . ?
Fe1 C1 1.95(4) . ?
O2 C27 1.20(3) . ?
N2 C2 1.18(3) . ?
N16 C30 1.40(4) . ?
N16 C28 1.36(3) . ?
N14 C26 1.39(4) . ?
N14 C24 1.37(4) . ?
N12 C17 1.29(3) . ?
N12 C19 1.43(8) . ?
N10 C13 1.30(8) . ?
N10 C15 1.37(3) . ?
N1 C1 1.10(4) . ?
N3 C3 1.17(8) . ?
N4 N5 1.36(2) . ?
N4 C4 1.31(7) . ?
N8 N9 1.37(3) . ?
N8 C10 1.30(9) . ?
N6 N7 1.37(2) . ?
N6 C7 1.33(3) . ?
N7 C9 1.32(3) . ?
N7 B1 1.50(4) . ?
N5 C6 1.45(6) . ?
N5 B1 1.38(6) . ?
N9 C12 1.24(10) . ?
N9 B1 1.68(11) . ?
N17 C29 1.32(3) . ?
N17 C28 1.49(5) . ?
N17 C33 1.42(4) . ?
N15 C26 1.42(3) . ?
N15 C25 1.40(5) . ?
N15 C31 1.48(4) . ?
N13 C17 1.29(5) . ?
N13 C18 1.52(6) . ?
N13 C22 1.49(3) . ?
N11 C14 1.30(5) . ?
N11 C15 1.33(6) . ?
N11 C20 1.45(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.40(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.36(5) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.21(5) . ?
C28 C27 1.46(3) . ?
C27 C26 1.43(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.38(3) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.33(4) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.58(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.25(6) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.40(7) . ?
C16 O1 1.27(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.39(4) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.82(8) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.44(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.29(6) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.42(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.46(7) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.42(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.41(4) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.641(13) . ?
P1 F2 1.642(13) . ?
P1 F1 1.598(13) . ?
P1 F6 1.638(14) . ?
P1 F5 1.633(13) . ?
P1 F4 1.579(11) . ?
O3 H3 0.8200 . ?
O3 C35 1.416(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N16 92.8(10) . . ?
N2 Co1 N12 83.3(10) . . ?
N2 Co1 N10 89.7(10) . . ?
N2 Co1 N1 92.4(10) . 2_566 ?
N16 Co1 N12 176.0(9) . . ?
N16 Co1 N10 92.9(14) . . ?
N16 Co1 N1 92.1(11) . 2_566 ?
N14 Co1 N2 177.1(15) . . ?
N14 Co1 N16 84.8(9) . . ?
N14 Co1 N12 99.1(10) . . ?
N14 Co1 N10 88.8(10) . . ?
N14 Co1 N1 89.3(10) . 2_566 ?
N10 Co1 N12 86.2(14) . . ?
N10 Co1 N1 174.5(14) . 2_566 ?
N1 Co1 N12 89.0(12) 2_566 . ?
N4 Fe1 N8 86.8(17) . . ?
N4 Fe1 N6 88.3(10) . . ?
N4 Fe1 C1 172.5(18) . . ?
N8 Fe1 N6 86.3(13) . . ?
C2 Fe1 N4 90.1(11) . . ?
C2 Fe1 N8 95.1(16) . . ?
C2 Fe1 N6 178(2) . . ?
C2 Fe1 C1 86.5(12) . . ?
C3 Fe1 N4 93.5(18) . . ?
C3 Fe1 N8 178.8(10) . . ?
C3 Fe1 N6 92.5(14) . . ?
C3 Fe1 C2 86.1(16) . . ?
C3 Fe1 C1 92.8(17) . . ?
C1 Fe1 N8 87.0(17) . . ?
C1 Fe1 N6 95.3(10) . . ?
C2 N2 Co1 152.8(15) . . ?
C30 N16 Co1 123.1(15) . . ?
C28 N16 Co1 131(2) . . ?
C28 N16 C30 106(3) . . ?
C26 N14 Co1 127(2) . . ?
C24 N14 Co1 122.5(17) . . ?
C24 N14 C26 109(2) . . ?
C17 N12 Co1 127(3) . . ?
C17 N12 C19 107(3) . . ?
C19 N12 Co1 124.5(16) . . ?
C13 N10 Co1 125.2(19) . . ?
C13 N10 C15 101(4) . . ?
C15 N10 Co1 134(4) . . ?
C1 N1 Co1 163(3) . 2_566 ?
N5 N4 Fe1 121(2) . . ?
C4 N4 Fe1 133(2) . . ?
C4 N4 N5 106(3) . . ?
N9 N8 Fe1 125(4) . . ?
C10 N8 Fe1 129(2) . . ?
C10 N8 N9 105(5) . . ?
N7 N6 Fe1 118.7(14) . . ?
C7 N6 Fe1 133.3(14) . . ?
C7 N6 N7 108.0(17) . . ?
N6 N7 B1 118(2) . . ?
C9 N7 N6 108.0(18) . . ?
C9 N7 B1 134(2) . . ?
N4 N5 C6 105(3) . . ?
N4 N5 B1 119(3) . . ?
B1 N5 C6 133(3) . . ?
N8 N9 B1 110(5) . . ?
C12 N9 N8 113(6) . . ?
C12 N9 B1 136(4) . . ?
C29 N17 C28 105(3) . . ?
C29 N17 C33 128(3) . . ?
C33 N17 C28 127(2) . . ?
C26 N15 C31 124(3) . . ?
C25 N15 C26 108(2) . . ?
C25 N15 C31 127(2) . . ?
C17 N13 C18 109(3) . . ?
C17 N13 C22 123(4) . . ?
C22 N13 C18 128(4) . . ?
C14 N11 C15 105(3) . . ?
C14 N11 C20 130(4) . . ?
C15 N11 C20 125(4) . . ?
N11 C14 H14 126.3 . . ?
N11 C14 C13 107(5) . . ?
C13 C14 H14 126.3 . . ?
N16 C30 H30 125.4 . . ?
C29 C30 N16 109(2) . . ?
C29 C30 H30 125.5 . . ?
N17 C29 C30 112(3) . . ?
N17 C29 H29 124.1 . . ?
C30 C29 H29 124.1 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 N17 108(2) . . ?
N16 C28 C27 127(3) . . ?
C27 C28 N17 124(3) . . ?
O2 C27 C28 122(3) . . ?
O2 C27 C26 121(2) . . ?
C26 C27 C28 117(2) . . ?
N14 C26 N15 106(3) . . ?
N14 C26 C27 129.4(18) . . ?
N15 C26 C27 123(2) . . ?
N15 C25 H25 126.5 . . ?
C24 C25 N15 107(3) . . ?
C24 C25 H25 126.5 . . ?
N14 C24 C25 109(3) . . ?
N14 C24 H24 125.3 . . ?
C25 C24 H24 125.3 . . ?
N15 C31 H31 119.6 . . ?
C32 C31 N15 121(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 C14 112(3) . . ?
N10 C13 H13 124.0 . . ?
C14 C13 H13 124.0 . . ?
N2 C2 Fe1 175(4) . . ?
N10 C15 C16 117(4) . . ?
N11 C15 N10 115(4) . . ?
N11 C15 C16 128(3) . . ?
N11 C20 H20 121.3 . . ?
C21 C20 N11 117(3) . . ?
C21 C20 H20 121.3 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C17 C16 C15 126(3) . . ?
O1 C16 C15 111(4) . . ?
O1 C16 C17 123(4) . . ?
N12 C17 N13 114(4) . . ?
N12 C17 C16 129(4) . . ?
N13 C17 C16 118(3) . . ?
N12 C19 H19 124.8 . . ?
C18 C19 N12 110(3) . . ?
C18 C19 H19 124.8 . . ?
N13 C18 H18 130.0 . . ?
C19 C18 N13 100(4) . . ?
C19 C18 H18 130.0 . . ?
N13 C22 H22 128.9 . . ?
N13 C22 C23 102(4) . . ?
C23 C22 H22 128.9 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 122.5 . . ?
N4 C4 C5 115(3) . . ?
C5 C4 H4 122.5 . . ?
C4 C5 H5 129.9 . . ?
C6 C5 C4 100(4) . . ?
C6 C5 H5 129.9 . . ?
N5 C6 H6 123.4 . . ?
C5 C6 N5 113(3) . . ?
C5 C6 H6 123.4 . . ?
N9 C12 H12 124.9 . . ?
N9 C12 C11 110(4) . . ?
C11 C12 H12 124.9 . . ?
C12 C11 H11 129.9 . . ?
C12 C11 C10 100(6) . . ?
C10 C11 H11 129.9 . . ?
N8 C10 C11 111(3) . . ?
N8 C10 H10 124.6 . . ?
C11 C10 H10 124.6 . . ?
N6 C7 H7 124.8 . . ?
N6 C7 C8 110.3(19) . . ?
C8 C7 H7 124.8 . . ?
C7 C8 H8 129.4 . . ?
C9 C8 C7 101(3) . . ?
C9 C8 H8 129.4 . . ?
N7 C9 C8 111(2) . . ?
N7 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
N3 C3 Fe1 174(4) . . ?
N1 C1 Fe1 173(2) . . ?
N7 B1 N9 103(4) . . ?
N7 B1 H1 110.4 . . ?
N5 B1 N7 117(5) . . ?
N5 B1 N9 106(4) . . ?
N5 B1 H1 110.4 . . ?
N9 B1 H1 110.4 . . ?
F3 P1 F2 79.7(18) . . ?
F1 P1 F3 77.6(18) . . ?
F1 P1 F2 85.9(11) . . ?
F1 P1 F6 107(2) . . ?
F1 P1 F5 87.9(13) . . ?
F6 P1 F3 174.9(13) . . ?
F6 P1 F2 98.9(18) . . ?
F5 P1 F3 97.0(14) . . ?
F5 P1 F2 173.4(12) . . ?
F5 P1 F6 84.9(12) . . ?
F4 P1 F3 86.7(12) . . ?
F4 P1 F2 88.6(12) . . ?
F4 P1 F1 164(2) . . ?
F4 P1 F6 88.4(15) . . ?
F4 P1 F5 96.9(11) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 H33 119.1 . . ?
C34 C33 N17 122(3) . . ?
C34 C33 H33 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 179(2) . . . . ?
Co1 N16 C28 N17 -177(2) . . . . ?
Co1 N16 C28 C27 0(6) . . . . ?
Co1 N14 C26 N15 165(2) . . . . ?
Co1 N14 C26 C27 -30(5) . . . . ?
Co1 N14 C24 C25 -166(2) . . . . ?
Co1 N12 C17 N13 166(2) . . . . ?
Co1 N12 C17 C16 -15(4) . . . . ?
Co1 N12 C19 C18 -167.7(17) . . . . ?
Co1 N10 C13 C14 -177.8(19) . . . . ?
Co1 N10 C15 N11 175(2) . . . . ?
Co1 N10 C15 C16 -2(4) . . . . ?
Fe1 N4 N5 C6 -172(3) . . . . ?
Fe1 N4 N5 B1 -9(6) . . . . ?
Fe1 N4 C4 C5 176(3) . . . . ?
Fe1 N8 N9 C12 169(2) . . . . ?
Fe1 N8 N9 B1 -1(3) . . . . ?
Fe1 N8 C10 C11 -169.2(15) . . . . ?
Fe1 N6 N7 C9 -178(4) . . . . ?
Fe1 N6 N7 B1 6(6) . . . . ?
Fe1 N6 C7 C8 -176(4) . . . . ?
O2 C27 C26 N14 -159(4) . . . . ?
O2 C27 C26 N15 4(6) . . . . ?
N16 C30 C29 N17 -3(5) . . . . ?
N16 C28 C27 O2 175(4) . . . . ?
N16 C28 C27 C26 -7(6) . . . . ?
N12 C19 C18 N13 1(4) . . . . ?
N10 C15 C16 C17 -3(4) . . . . ?
N10 C15 C16 O1 179(2) . . . . ?
N4 N5 C6 C5 -6(5) . . . . ?
N4 N5 B1 N7 -47(8) . . . . ?
N4 N5 B1 N9 66(5) . . . . ?
N4 C4 C5 C6 -9(6) . . . . ?
N8 N9 C12 C11 3(3) . . . . ?
N8 N9 B1 N7 63(3) . . . . ?
N8 N9 B1 N5 -60(3) . . . . ?
N6 N7 C9 C8 -8(6) . . . . ?
N6 N7 B1 N5 48(8) . . . . ?
N6 N7 B1 N9 -67(5) . . . . ?
N6 C7 C8 C9 -10(5) . . . . ?
N7 N6 C7 C8 6(5) . . . . ?
N5 N4 C4 C5 5(5) . . . . ?
N9 N8 C10 C11 4(3) . . . . ?
N9 C12 C11 C10 -1(3) . . . . ?
N17 C28 C27 O2 -9(6) . . . . ?
N17 C28 C27 C26 169(3) . . . . ?
N15 C25 C24 N14 0(4) . . . . ?
N11 C14 C13 N10 5(4) . . . . ?
N11 C15 C16 C17 -180(3) . . . . ?
N11 C15 C16 O1 2(4) . . . . ?
C14 N11 C15 N10 2(3) . . . . ?
C14 N11 C15 C16 178(3) . . . . ?
C14 N11 C20 C21 -21(5) . . . . ?
C30 N16 C28 N17 1(4) . . . . ?
C30 N16 C28 C27 177(4) . . . . ?
C29 N17 C28 N16 -3(4) . . . . ?
C29 N17 C28 C27 -179(4) . . . . ?
C29 N17 C33 C34 -10(8) . . . . ?
C28 N16 C30 C29 2(4) . . . . ?
C28 N17 C29 C30 4(5) . . . . ?
C28 N17 C33 C34 165(5) . . . . ?
C28 C27 C26 N14 23(6) . . . . ?
C28 C27 C26 N15 -175(4) . . . . ?
C26 N14 C24 C25 0(4) . . . . ?
C26 N15 C25 C24 -1(4) . . . . ?
C26 N15 C31 C32 -174(3) . . . . ?
C25 N15 C26 N14 1(4) . . . . ?
C25 N15 C26 C27 -165(4) . . . . ?
C25 N15 C31 C32 11(5) . . . . ?
C24 N14 C26 N15 -1(4) . . . . ?
C24 N14 C26 C27 164(4) . . . . ?
C31 N15 C26 N14 -175(3) . . . . ?
C31 N15 C26 C27 19(5) . . . . ?
C31 N15 C25 C24 175(3) . . . . ?
C13 N10 C15 N11 1(4) . . . . ?
C13 N10 C15 C16 -176(3) . . . . ?
C15 N10 C13 C14 -3(4) . . . . ?
C15 N11 C14 C13 -4(3) . . . . ?
C15 N11 C20 C21 165(4) . . . . ?
C15 C16 C17 N12 13(5) . . . . ?
C15 C16 C17 N13 -168(3) . . . . ?
C20 N11 C14 C13 -178(2) . . . . ?
C20 N11 C15 N10 177(2) . . . . ?
C20 N11 C15 C16 -7(5) . . . . ?
C17 N12 C19 C18 0(4) . . . . ?
C17 N13 C18 C19 -2(3) . . . . ?
C17 N13 C22 C23 -161(2) . . . . ?
C19 N12 C17 N13 -1(4) . . . . ?
C19 N12 C17 C16 178(3) . . . . ?
C18 N13 C17 N12 2(3) . . . . ?
C18 N13 C17 C16 -178(3) . . . . ?
C18 N13 C22 C23 21(3) . . . . ?
C22 N13 C17 N12 -177(2) . . . . ?
C22 N13 C17 C16 4(4) . . . . ?
C22 N13 C18 C19 176(3) . . . . ?
C4 N4 N5 C6 0(4) . . . . ?
C4 N4 N5 B1 163(6) . . . . ?
C4 C5 C6 N5 8(5) . . . . ?
C6 N5 B1 N7 110(5) . . . . ?
C6 N5 B1 N9 -136(5) . . . . ?
C12 N9 B1 N7 -104(4) . . . . ?
C12 N9 B1 N5 134(4) . . . . ?
C12 C11 C10 N8 -2(3) . . . . ?
C10 N8 N9 C12 -5(3) . . . . ?
C10 N8 N9 B1 -175(2) . . . . ?
C7 N6 N7 C9 1(5) . . . . ?
C7 N6 N7 B1 -176(6) . . . . ?
C7 C8 C9 N7 11(6) . . . . ?
C9 N7 B1 N5 -127(6) . . . . ?
C9 N7 B1 N9 118(6) . . . . ?
B1 N7 C9 C8 168(7) . . . . ?
B1 N5 C6 C5 -166(6) . . . . ?
B1 N9 C12 C11 170(3) . . . . ?
O1 C16 C17 N12 -169(3) . . . . ?
O1 C16 C17 N13 10(4) . . . . ?
C33 N17 C29 C30 -180(4) . . . . ?
C33 N17 C28 N16 -179(3) . . . . ?
C33 N17 C28 C27 4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_ATOM007_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: The structure was refined only with isotropic atoms because 
the experiment was done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space leading to a low Data parameters ratio 
;
_vrf_PLAT029_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         56 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT210_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT911_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT002_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT003_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT172_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT176_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT178_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT187_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT860_mo_all_good_c13_0p7gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data therfore some restraints and constraints were 
apllied to the structure 
;
_vrf_PLAT933_mo_all_good_c13_0p45gpa_0m_a 
;
PROBLEM: 
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_run1-5_fe2co2_c11_0p5gpa_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2353837'
loop_
_audit_author_name
_audit_author_address
'Maxime Deutsch'
;Lorraine University
France
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        C70H70B2Co2F12Fe2N34O6P2
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H68 B2 Co2 F12 Fe2 N34 O6 P2'
_chemical_formula_weight         2022.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.437(8)
_cell_length_b                   13.901(5)
_cell_length_c                   14.296(5)
_cell_angle_alpha                114.189(7)
_cell_angle_beta                 97.054(16)
_cell_angle_gamma                115.907(15)
_cell_volume                     2037.3(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.41
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.012
_shelx_estimated_absorpt_T_min   0.009
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_Laue_measured_fraction_full 0.288
_diffrn_reflns_Laue_measured_fraction_max 0.288
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8156
_diffrn_reflns_point_group_measured_fraction_full 0.288
_diffrn_reflns_point_group_measured_fraction_max 0.288
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         2.665
_diffrn_ambient_temperature      296.15
_diffrn_ambient_pressure         0.62e+06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.288
_diffrn_measured_fraction_theta_max 0.288
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          '0.62(13) GPa'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1121
_reflns_number_total             2065
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.030
_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)+(0.0790P)²+18.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C29(H29), C25(H25), C24(H24), C31(H31), C13(H13),
 C20(H20), C19(H19), C18(H18), C22(H22), C4(H4), C5(H5), C6(H6), C12(H12),
 C11(H11), C10(H10), C7(H7), C8(H8), C9(H9), C33(H33)
2.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
2.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C21(H21A,H21B), C23(H23A,H23B)
2.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.1383(5) 0.3988(3) 0.3334(2) 0.040(3) Uani 1 1 d . . . . .
Fe1 Fe 0.2476(6) 0.8271(3) 0.6197(3) 0.046(4) Uani 1 1 d . . . . .
O2 O 0.012(2) 0.1242(15) -0.0588(11) 0.050(4) Uiso 1 1 d . . . . .
N2 N 0.133(3) 0.5568(18) 0.4344(13) 0.039(4) Uiso 1 1 d . . . . .
N16 N 0.053(3) 0.3794(17) 0.1884(12) 0.032(4) Uiso 1 1 d . . . . .
N14 N 0.148(3) 0.2481(17) 0.2249(13) 0.041(4) Uiso 1 1 d . . . . .
N12 N 0.233(4) 0.437(2) 0.4865(16) 0.046(5) Uiso 1 1 d . . . . .
N10 N 0.303(3) 0.521(2) 0.3375(15) 0.039(4) Uiso 1 1 d . . . . .
N1 N 0.013(3) 0.728(2) 0.6608(16) 0.042(4) Uiso 1 1 d . . . . .
N3 N 0.153(4) 0.882(2) 0.4556(18) 0.084(6) Uiso 1 1 d . . . . .
N4 N 0.396(4) 0.872(2) 0.5898(19) 0.061(6) Uiso 1 1 d . . . . .
N8 N 0.310(3) 0.796(2) 0.7273(16) 0.049(5) Uiso 1 1 d . . . . .
N6 N 0.335(4) 1.007(2) 0.7408(16) 0.042(5) Uiso 1 1 d . . . . .
N7 N 0.440(4) 1.061(2) 0.8063(18) 0.065(6) Uiso 1 1 d . . . . .
N5 N 0.508(4) 0.940(2) 0.6760(18) 0.060(5) Uiso 1 1 d . . . . .
N9 N 0.419(4) 0.875(2) 0.8025(18) 0.060(5) Uiso 1 1 d . . . . .
N17 N -0.051(3) 0.3096(19) 0.0140(15) 0.050(5) Uiso 1 1 d . . . . .
N15 N 0.172(3) 0.1213(18) 0.0859(13) 0.040(4) Uiso 1 1 d . . . . .
N13 N 0.373(3) 0.538(2) 0.6541(14) 0.036(4) Uiso 1 1 d . . . . .
N11 N 0.505(4) 0.650(3) 0.376(2) 0.055(6) Uiso 1 1 d . . . . .
C14 C 0.445(6) 0.624(3) 0.279(3) 0.073(8) Uiso 1 1 d . . . . .
H14 H 0.477767 0.652374 0.234546 0.088 Uiso 1 1 calc R U . . .
C30 C 0.001(4) 0.447(2) 0.1863(18) 0.050(6) Uiso 1 1 d . . . . .
H30 H 0.004761 0.509875 0.248181 0.060 Uiso 1 1 calc R U . . .
C29 C -0.055(4) 0.408(2) 0.0813(18) 0.051(6) Uiso 1 1 d . . . . .
H29 H -0.090367 0.442989 0.059045 0.061 Uiso 1 1 calc R U . . .
C34 C -0.160(5) 0.266(3) -0.158(2) 0.064(6) Uiso 1 1 d . . . . .
H34A H -0.182796 0.321285 -0.120078 0.076 Uiso 1 1 calc R U . . .
H34B H -0.186547 0.224658 -0.234249 0.076 Uiso 1 1 calc R U . . .
C28 C 0.015(4) 0.294(2) 0.0810(18) 0.051(6) Uiso 1 1 d . . . . .
C27 C 0.051(4) 0.201(2) 0.0399(17) 0.043(5) Uiso 1 1 d . . . . .
C26 C 0.125(4) 0.196(2) 0.1166(16) 0.038(5) Uiso 1 1 d . . . . .
C25 C 0.217(4) 0.127(2) 0.1786(17) 0.046(5) Uiso 1 1 d . . . . .
H25 H 0.252472 0.084055 0.184006 0.056 Uiso 1 1 calc R U . . .
C24 C 0.202(3) 0.202(2) 0.2603(17) 0.037(5) Uiso 1 1 d . . . . .
H24 H 0.225877 0.219944 0.332448 0.045 Uiso 1 1 calc R U . . .
C31 C 0.174(4) 0.057(2) -0.0199(19) 0.052(6) Uiso 1 1 d . . . . .
H31 H 0.149226 0.072511 -0.073335 0.063 Uiso 1 1 calc R U . . .
C32 C 0.208(5) -0.021(3) -0.046(2) 0.068(7) Uiso 1 1 d . . . . .
H32A H 0.232357 -0.038148 0.006013 0.082 Uiso 1 1 calc R U . . .
H32B H 0.207217 -0.061172 -0.116719 0.082 Uiso 1 1 calc R U . . .
C13 C 0.322(5) 0.547(3) 0.255(2) 0.058(7) Uiso 1 1 d . . . . .
H13 H 0.261999 0.516733 0.191314 0.070 Uiso 1 1 calc R U . . .
C2 C 0.167(4) 0.654(2) 0.5012(17) 0.040(5) Uiso 1 1 d . . . . .
C15 C 0.421(4) 0.586(3) 0.409(2) 0.044(6) Uiso 1 1 d . . . . .
C20 C 0.617(6) 0.726(3) 0.431(3) 0.059(8) Uiso 1 1 d . . . . .
H20 H 0.644244 0.755166 0.505837 0.071 Uiso 1 1 calc R U . . .
C21 C 0.700(5) 0.767(3) 0.387(2) 0.075(7) Uiso 1 1 d . . . . .
H21A H 0.676310 0.739888 0.312212 0.091 Uiso 1 1 calc R U . . .
H21B H 0.780202 0.822825 0.431861 0.091 Uiso 1 1 calc R U . . .
C16 C 0.435(5) 0.587(3) 0.516(2) 0.059(8) Uiso 1 1 d . . . . .
C17 C 0.346(4) 0.519(2) 0.5462(18) 0.026(5) Uiso 1 1 d . . . . .
C19 C 0.186(4) 0.401(2) 0.5521(16) 0.042(5) Uiso 1 1 d . . . . .
H19 H 0.106082 0.340469 0.529497 0.050 Uiso 1 1 calc R U . . .
C18 C 0.264(4) 0.460(2) 0.6517(18) 0.041(5) Uiso 1 1 d . . . . .
H18 H 0.247800 0.450407 0.709998 0.049 Uiso 1 1 calc R U . . .
C22 C 0.499(5) 0.627(3) 0.744(2) 0.076(7) Uiso 1 1 d . . . . .
H22 H 0.557880 0.689671 0.737173 0.092 Uiso 1 1 calc R U . . .
C23 C 0.525(4) 0.616(3) 0.828(2) 0.088(8) Uiso 1 1 d . . . . .
H23A H 0.466467 0.554261 0.834437 0.105 Uiso 1 1 calc R U . . .
H23B H 0.601030 0.670622 0.881055 0.105 Uiso 1 1 calc R U . . .
C4 C 0.422(5) 0.854(3) 0.492(2) 0.057(8) Uiso 1 1 d . . . . .
H4 H 0.369543 0.811689 0.420481 0.068 Uiso 1 1 calc R U . . .
C5 C 0.544(6) 0.913(3) 0.530(3) 0.080(11) Uiso 1 1 d . . . . .
H5 H 0.590493 0.917130 0.486976 0.096 Uiso 1 1 calc R U . . .
C6 C 0.582(5) 0.959(3) 0.630(3) 0.078(8) Uiso 1 1 d . . . . .
H6 H 0.663585 1.006765 0.670050 0.093 Uiso 1 1 calc R U . . .
C12 C 0.443(5) 0.850(3) 0.879(2) 0.079(8) Uiso 1 1 d . . . . .
H12 H 0.515037 0.887419 0.934327 0.095 Uiso 1 1 calc R U . . .
C11 C 0.324(5) 0.747(3) 0.854(2) 0.067(7) Uiso 1 1 d . . . . .
H11 H 0.304127 0.711107 0.896119 0.081 Uiso 1 1 calc R U . . .
C10 C 0.249(4) 0.713(2) 0.7587(19) 0.060(6) Uiso 1 1 d . . . . .
H10 H 0.169677 0.646400 0.721378 0.073 Uiso 1 1 calc R U . . .
C7 C 0.292(4) 1.085(2) 0.7665(18) 0.053(6) Uiso 1 1 d . . . . .
H7 H 0.217375 1.066291 0.733060 0.064 Uiso 1 1 calc R U . . .
C8 C 0.390(4) 1.199(3) 0.8551(19) 0.048(6) Uiso 1 1 d . . . . .
H8 H 0.389236 1.271809 0.892047 0.057 Uiso 1 1 calc R U . . .
C9 C 0.491(4) 1.189(3) 0.881(2) 0.055(6) Uiso 1 1 d . . . . .
H9 H 0.568051 1.249936 0.932826 0.067 Uiso 1 1 calc R U . . .
C3 C 0.182(4) 0.855(2) 0.5139(18) 0.055(6) Uiso 1 1 d . . . . .
C1 C 0.099(4) 0.772(2) 0.6467(19) 0.033(5) Uiso 1 1 d . . . . .
B1 B 0.514(6) 0.994(4) 0.792(3) 0.090(10) Uiso 1 1 d . . . . .
H1 H 0.594758 1.046440 0.848308 0.108 Uiso 1 1 calc R U . . .
P1 P 0.2539(14) 0.4317(8) 0.9361(7) 0.072(9) Uani 1 1 d . . . . .
F3 F 0.281(3) 0.5344(17) 0.9086(14) 0.125(18) Uani 1 1 d . . . . .
F2 F 0.309(4) 0.381(2) 0.8539(17) 0.09(2) Uani 1 1 d . . . . .
F1 F 0.138(7) 0.341(4) 0.837(2) 0.22(5) Uani 1 1 d . . . . .
F6 F 0.236(3) 0.335(2) 0.9730(18) 0.19(3) Uani 1 1 d . . . . .
F5 F 0.199(4) 0.482(3) 1.016(2) 0.14(3) Uani 1 1 d . . . . .
F4 F 0.373(6) 0.516(4) 1.030(2) 0.22(4) Uani 1 1 d . . . . .
O3 O 0.872(4) 1.001(3) 0.6571(18) 0.095(6) Uiso 1 1 d . . . . .
H3 H 0.823027 0.937651 0.654979 0.142 Uiso 1 1 calc R U . . .
C35 C 0.976(6) 1.005(4) 0.664(3) 0.104(10) Uiso 1 1 d . . . . .
H35A H 0.967372 0.932350 0.662932 0.125 Uiso 1 1 calc R U . . .
H35B H 1.038396 1.078926 0.731690 0.125 Uiso 1 1 calc R U . . .
H35C H 0.996678 1.007824 0.602756 0.125 Uiso 1 1 calc R U . . .
O1 O 0.555(5) 0.651(3) 0.572(2) 0.138(10) Uiso 1 1 d . . . . .
C33 C -0.092(4) 0.248(3) -0.1027(19) 0.053(6) Uiso 1 1 d . . . . .
H33 H -0.070560 0.192562 -0.141321 0.064 Uiso 1 1 calc R 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
Co1 N2 2.118(13) . ?
Co1 N16 2.089(18) . ?
Co1 N14 2.104(12) . ?
Co1 N12 2.11(2) . ?
Co1 N10 2.09(3) . ?
Co1 N1 2.07(3) 2_566 ?
Fe1 N4 1.98(4) . ?
Fe1 N8 1.95(2) . ?
Fe1 N6 2.01(2) . ?
Fe1 C2 1.94(2) . ?
Fe1 C3 1.91(3) . ?
Fe1 C1 1.95(4) . ?
O2 C27 1.23(2) . ?
N2 C2 1.11(2) . ?
N16 C30 1.41(3) . ?
N16 C28 1.35(2) . ?
N14 C26 1.337(19) . ?
N14 C24 1.34(3) . ?
N12 C17 1.31(6) . ?
N12 C19 1.34(3) . ?
N10 C13 1.39(3) . ?
N10 C15 1.41(6) . ?
N1 C1 1.13(5) . ?
N3 C3 1.14(3) . ?
N4 N5 1.42(6) . ?
N4 C4 1.43(3) . ?
N8 N9 1.32(5) . ?
N8 C10 1.38(3) . ?
N6 N7 1.27(6) . ?
N6 C7 1.37(3) . ?
N7 C9 1.41(3) . ?
N7 B1 1.62(5) . ?
N5 C6 1.25(6) . ?
N5 B1 1.49(3) . ?
N9 C12 1.33(3) . ?
N9 B1 1.67(5) . ?
N17 C29 1.34(2) . ?
N17 C28 1.37(4) . ?
N17 C33 1.42(3) . ?
N15 C26 1.39(3) . ?
N15 C25 1.35(3) . ?
N15 C31 1.41(2) . ?
N13 C17 1.42(2) . ?
N13 C18 1.38(5) . ?
N13 C22 1.54(6) . ?
N11 C14 1.34(5) . ?
N11 C15 1.37(5) . ?
N11 C20 1.28(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.41(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.34(3) . ?
C29 H29 0.9300 . ?
C34 H34A 0.9300 . ?
C34 H34B 0.9300 . ?
C34 C33 1.31(5) . ?
C28 C27 1.49(3) . ?
C27 C26 1.43(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.32(2) . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.30(3) . ?
C32 H32A 0.9300 . ?
C32 H32B 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.51(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(6) . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C16 C17 1.40(6) . ?
C16 O1 1.37(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.31(4) . ?
C18 H18 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.29(3) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.38(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.22(4) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.47(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.35(5) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.40(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.45(6) . ?
C9 H9 0.9300 . ?
B1 H1 0.9800 . ?
P1 F3 1.538(13) . ?
P1 F2 1.55(2) . ?
P1 F1 1.51(7) . ?
P1 F6 1.570(13) . ?
P1 F5 1.53(2) . ?
P1 F4 1.51(6) . ?
O3 H3 0.8200 . ?
O3 C35 1.37(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Co1 N2 92.7(6) . . ?
N16 Co1 N14 83.8(6) . . ?
N16 Co1 N12 174.6(8) . . ?
N16 Co1 N10 89.6(10) . . ?
N14 Co1 N2 175.3(6) . . ?
N14 Co1 N12 100.1(7) . . ?
N12 Co1 N2 83.2(7) . . ?
N10 Co1 N2 88.2(9) . . ?
N10 Co1 N14 88.6(9) . . ?
N10 Co1 N12 86.8(12) . . ?
N1 Co1 N2 94.8(9) 2_566 . ?
N1 Co1 N16 96.4(11) 2_566 . ?
N1 Co1 N14 88.7(8) 2_566 . ?
N1 Co1 N12 87.4(12) 2_566 . ?
N1 Co1 N10 173.1(10) 2_566 . ?
N4 Fe1 N6 85.9(12) . . ?
N8 Fe1 N4 88.4(13) . . ?
N8 Fe1 N6 87.1(8) . . ?
N8 Fe1 C1 89.5(13) . . ?
C2 Fe1 N4 92.7(13) . . ?
C2 Fe1 N8 93.1(9) . . ?
C2 Fe1 N6 178.6(14) . . ?
C2 Fe1 C1 84.3(13) . . ?
C3 Fe1 N4 93.1(14) . . ?
C3 Fe1 N8 178.4(17) . . ?
C3 Fe1 N6 93.5(9) . . ?
C3 Fe1 C2 86.3(9) . . ?
C3 Fe1 C1 88.9(15) . . ?
C1 Fe1 N4 176.2(6) . . ?
C1 Fe1 N6 97.1(12) . . ?
C2 N2 Co1 158(3) . . ?
C30 N16 Co1 123.2(11) . . ?
C28 N16 Co1 132.7(13) . . ?
C28 N16 C30 103(2) . . ?
C26 N14 Co1 130.3(12) . . ?
C26 N14 C24 106.0(15) . . ?
C24 N14 Co1 122.6(13) . . ?
C17 N12 Co1 127.2(18) . . ?
C17 N12 C19 105(2) . . ?
C19 N12 Co1 126(3) . . ?
C13 N10 Co1 126(3) . . ?
C13 N10 C15 100(4) . . ?
C15 N10 Co1 133.8(18) . . ?
C1 N1 Co1 162.9(15) . 2_566 ?
N5 N4 Fe1 121.4(18) . . ?
N5 N4 C4 105(4) . . ?
C4 N4 Fe1 133(4) . . ?
N9 N8 Fe1 122.7(18) . . ?
N9 N8 C10 107(2) . . ?
C10 N8 Fe1 128(3) . . ?
N7 N6 Fe1 120.4(16) . . ?
N7 N6 C7 112(2) . . ?
C7 N6 Fe1 127(3) . . ?
N6 N7 C9 113(2) . . ?
N6 N7 B1 123(3) . . ?
C9 N7 B1 123(4) . . ?
N4 N5 B1 118(4) . . ?
C6 N5 N4 104(2) . . ?
C6 N5 B1 136(5) . . ?
N8 N9 C12 116(3) . . ?
N8 N9 B1 119(2) . . ?
C12 N9 B1 126(4) . . ?
C29 N17 C28 106.0(18) . . ?
C29 N17 C33 126(2) . . ?
C28 N17 C33 127.7(18) . . ?
C26 N15 C31 126.6(19) . . ?
C25 N15 C26 104.9(14) . . ?
C25 N15 C31 128(2) . . ?
C17 N13 C22 124(3) . . ?
C18 N13 C17 103(3) . . ?
C18 N13 C22 133(2) . . ?
C14 N11 C15 106(5) . . ?
C20 N11 C14 127(4) . . ?
C20 N11 C15 128(3) . . ?
N11 C14 H14 126.1 . . ?
N11 C14 C13 108(3) . . ?
C13 C14 H14 126.1 . . ?
N16 C30 H30 125.2 . . ?
C29 C30 N16 109.7(16) . . ?
C29 C30 H30 125.2 . . ?
N17 C29 C30 109(2) . . ?
N17 C29 H29 125.6 . . ?
C30 C29 H29 125.6 . . ?
H34A C34 H34B 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
N16 C28 N17 112.1(17) . . ?
N16 C28 C27 123(2) . . ?
N17 C28 C27 124.2(17) . . ?
O2 C27 C28 120(2) . . ?
O2 C27 C26 119.4(17) . . ?
C26 C27 C28 120.0(16) . . ?
N14 C26 N15 109.4(19) . . ?
N14 C26 C27 126(2) . . ?
N15 C26 C27 123.8(14) . . ?
N15 C25 H25 125.4 . . ?
C24 C25 N15 109(2) . . ?
C24 C25 H25 125.4 . . ?
N14 C24 H24 124.8 . . ?
C25 C24 N14 110.4(18) . . ?
C25 C24 H24 124.8 . . ?
N15 C31 H31 118.4 . . ?
C32 C31 N15 123(2) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32A 120.0 . . ?
C31 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
N10 C13 C14 112(4) . . ?
N10 C13 H13 124.1 . . ?
C14 C13 H13 124.1 . . ?
N2 C2 Fe1 172(3) . . ?
N10 C15 C16 115(4) . . ?
N11 C15 N10 115(2) . . ?
N11 C15 C16 130(4) . . ?
N11 C20 H20 117.6 . . ?
N11 C20 C21 125(3) . . ?
C21 C20 H20 117.6 . . ?
C20 C21 H21A 120.0 . . ?
C20 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
C17 C16 C15 128(5) . . ?
O1 C16 C15 106(4) . . ?
O1 C16 C17 125(3) . . ?
N12 C17 N13 111(3) . . ?
N12 C17 C16 128(2) . . ?
C16 C17 N13 121(4) . . ?
N12 C19 H19 123.5 . . ?
C18 C19 N12 113(4) . . ?
C18 C19 H19 123.5 . . ?
N13 C18 H18 126.3 . . ?
C19 C18 N13 107(2) . . ?
C19 C18 H18 126.3 . . ?
N13 C22 H22 119.6 . . ?
C23 C22 N13 121(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
N4 C4 H4 128.5 . . ?
C5 C4 N4 103(3) . . ?
C5 C4 H4 128.5 . . ?
C4 C5 H5 125.4 . . ?
C6 C5 C4 109(4) . . ?
C6 C5 H5 125.4 . . ?
N5 C6 H6 121.0 . . ?
C5 C6 N5 118(6) . . ?
C5 C6 H6 121.0 . . ?
N9 C12 H12 129.7 . . ?
N9 C12 C11 101(4) . . ?
C11 C12 H12 129.7 . . ?
C12 C11 H11 125.4 . . ?
C10 C11 C12 109(3) . . ?
C10 C11 H11 125.4 . . ?
N8 C10 H10 126.5 . . ?
C11 C10 N8 107(4) . . ?
C11 C10 H10 126.5 . . ?
N6 C7 H7 128.3 . . ?
N6 C7 C8 103(3) . . ?
C8 C7 H7 128.3 . . ?
C7 C8 H8 124.6 . . ?
C7 C8 C9 111(2) . . ?
C9 C8 H8 124.6 . . ?
N7 C9 C8 100(3) . . ?
N7 C9 H9 130.0 . . ?
C8 C9 H9 130.0 . . ?
N3 C3 Fe1 173(4) . . ?
N1 C1 Fe1 171.4(18) . . ?
N7 B1 N9 96(3) . . ?
N7 B1 H1 114.6 . . ?
N5 B1 N7 108(3) . . ?
N5 B1 N9 107(3) . . ?
N5 B1 H1 114.6 . . ?
N9 B1 H1 114.6 . . ?
F3 P1 F2 89.2(10) . . ?
F3 P1 F6 175.4(19) . . ?
F2 P1 F6 91.8(9) . . ?
F1 P1 F3 90.4(18) . . ?
F1 P1 F2 85(2) . . ?
F1 P1 F6 94(2) . . ?
F1 P1 F5 95(3) . . ?
F1 P1 F4 176(2) . . ?
F5 P1 F3 90.3(9) . . ?
F5 P1 F2 179.5(8) . . ?
F5 P1 F6 88.7(11) . . ?
F4 P1 F3 91.0(16) . . ?
F4 P1 F2 91(2) . . ?
F4 P1 F6 84.5(18) . . ?
F4 P1 F5 89(2) . . ?
C35 O3 H3 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N17 C33 H33 119.2 . . ?
C34 C33 N17 122(2) . . ?
C34 C33 H33 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N16 C30 C29 -175(2) . . . . ?
Co1 N16 C28 N17 172(2) . . . . ?
Co1 N16 C28 C27 -14(5) . . . . ?
Co1 N14 C26 N15 165(2) . . . . ?
Co1 N14 C26 C27 -23(5) . . . . ?
Co1 N14 C24 C25 -167(2) . . . . ?
Co1 N12 C17 N13 167.1(10) . . . . ?
Co1 N12 C17 C16 -11(4) . . . . ?
Co1 N12 C19 C18 -165.8(14) . . . . ?
Co1 N10 C13 C14 -174.3(14) . . . . ?
Co1 N10 C15 N11 174.4(11) . . . . ?
Co1 N10 C15 C16 -12(2) . . . . ?
Fe1 N4 N5 C6 -175.7(12) . . . . ?
Fe1 N4 N5 B1 -9(2) . . . . ?
Fe1 N4 C4 C5 177.1(14) . . . . ?
Fe1 N8 N9 C12 170.9(16) . . . . ?
Fe1 N8 N9 B1 -11(4) . . . . ?
Fe1 N8 C10 C11 -164.0(16) . . . . ?
Fe1 N6 N7 C9 175.7(12) . . . . ?
Fe1 N6 N7 B1 5(4) . . . . ?
Fe1 N6 C7 C8 -178.7(16) . . . . ?
O2 C27 C26 N14 -160(3) . . . . ?
O2 C27 C26 N15 10(5) . . . . ?
N16 C30 C29 N17 5(4) . . . . ?
N16 C28 C27 O2 179(3) . . . . ?
N16 C28 C27 C26 3(5) . . . . ?
N12 C19 C18 N13 -3(2) . . . . ?
N10 C15 C16 C17 8(3) . . . . ?
N10 C15 C16 O1 178.5(17) . . . . ?
N4 N5 C6 C5 -4(3) . . . . ?
N4 N5 B1 N7 -46(4) . . . . ?
N4 N5 B1 N9 57(3) . . . . ?
N4 C4 C5 C6 -1(2) . . . . ?
N8 N9 C12 C11 -8(3) . . . . ?
N8 N9 B1 N7 63(3) . . . . ?
N8 N9 B1 N5 -48(4) . . . . ?
N6 N7 C9 C8 6(3) . . . . ?
N6 N7 B1 N5 50(5) . . . . ?
N6 N7 B1 N9 -60(3) . . . . ?
N6 C7 C8 C9 1(2) . . . . ?
N7 N6 C7 C8 3(3) . . . . ?
N5 N4 C4 C5 -1(2) . . . . ?
N9 N8 C10 C11 0(3) . . . . ?
N9 C12 C11 C10 8(3) . . . . ?
N17 C28 C27 O2 -7(5) . . . . ?
N17 C28 C27 C26 177(3) . . . . ?
N15 C25 C24 N14 0(4) . . . . ?
N11 C14 C13 N10 0(3) . . . . ?
N11 C15 C16 C17 -179(2) . . . . ?
N11 C15 C16 O1 -9(3) . . . . ?
C14 N11 C15 N10 -2(2) . . . . ?
C14 N11 C15 C16 -175(2) . . . . ?
C14 N11 C20 C21 -20(5) . . . . ?
C30 N16 C28 N17 3(4) . . . . ?
C30 N16 C28 C27 178(3) . . . . ?
C29 N17 C28 N16 0(4) . . . . ?
C29 N17 C28 C27 -175(3) . . . . ?
C29 N17 C33 C34 -14(6) . . . . ?
C28 N16 C30 C29 -5(4) . . . . ?
C28 N17 C29 C30 -3(4) . . . . ?
C28 N17 C33 C34 176(4) . . . . ?
C28 C27 C26 N14 15(5) . . . . ?
C28 C27 C26 N15 -174(3) . . . . ?
C26 N14 C24 C25 2(4) . . . . ?
C26 N15 C25 C24 -2(3) . . . . ?
C26 N15 C31 C32 -173(3) . . . . ?
C25 N15 C26 N14 3(3) . . . . ?
C25 N15 C26 C27 -169(3) . . . . ?
C25 N15 C31 C32 9(6) . . . . ?
C24 N14 C26 N15 -3(3) . . . . ?
C24 N14 C26 C27 169(3) . . . . ?
C31 N15 C26 N14 -175(3) . . . . ?
C31 N15 C26 C27 12(5) . . . . ?
C31 N15 C25 C24 177(3) . . . . ?
C13 N10 C15 N11 2(2) . . . . ?
C13 N10 C15 C16 176.0(14) . . . . ?
C15 N10 C13 C14 -1(2) . . . . ?
C15 N11 C14 C13 1(2) . . . . ?
C15 N11 C20 C21 166.5(19) . . . . ?
C15 C16 C17 N12 3(4) . . . . ?
C15 C16 C17 N13 -174.8(19) . . . . ?
C20 N11 C14 C13 -173(3) . . . . ?
C20 N11 C15 N10 172(3) . . . . ?
C20 N11 C15 C16 -1(4) . . . . ?
C17 N12 C19 C18 2(3) . . . . ?
C17 N13 C18 C19 2(2) . . . . ?
C17 N13 C22 C23 -161(2) . . . . ?
C19 N12 C17 N13 -1(3) . . . . ?
C19 N12 C17 C16 -178.9(19) . . . . ?
C18 N13 C17 N12 -1(3) . . . . ?
C18 N13 C17 C16 177.6(19) . . . . ?
C18 N13 C22 C23 18(4) . . . . ?
C22 N13 C17 N12 179(2) . . . . ?
C22 N13 C17 C16 -3(3) . . . . ?
C22 N13 C18 C19 -177(2) . . . . ?
C4 N4 N5 C6 2(2) . . . . ?
C4 N4 N5 B1 169.3(16) . . . . ?
C4 C5 C6 N5 3(3) . . . . ?
C6 N5 B1 N7 116(4) . . . . ?
C6 N5 B1 N9 -141(3) . . . . ?
C12 N9 B1 N7 -119(3) . . . . ?
C12 N9 B1 N5 130(3) . . . . ?
C12 C11 C10 N8 -5(3) . . . . ?
C10 N8 N9 C12 6(3) . . . . ?
C10 N8 N9 B1 -176.3(19) . . . . ?
C7 N6 N7 C9 -6(4) . . . . ?
C7 N6 N7 B1 -177(2) . . . . ?
C7 C8 C9 N7 -4(2) . . . . ?
C9 N7 B1 N5 -120(3) . . . . ?
C9 N7 B1 N9 130(2) . . . . ?
B1 N7 C9 C8 177(2) . . . . ?
B1 N5 C6 C5 -167(2) . . . . ?
B1 N9 C12 C11 174(2) . . . . ?
O1 C16 C17 N12 -165(3) . . . . ?
O1 C16 C17 N13 16(3) . . . . ?
C33 N17 C29 C30 -175(4) . . . . ?
C33 N17 C28 N16 171(3) . . . . ?
C33 N17 C28 C27 -3(6) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Crystal mounted in a Diamond anvil cell of 100\"i>0 opening angle'
_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT029_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.288 Why?  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT088_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.73 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT911_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       3985  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT950_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: _Calculated (ThMax) and CIF-Reported Hmax Differ           5 Units   
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT956_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: _Calculated (ThMax) and CIF-Reported Hmax Differ           5 Units 
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the access to reciprocal space 
;
_vrf_PLAT201_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         54 Report
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data, preventing from a complete anisotropic refienement. 
;
_vrf_PLAT933_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: Number of HKL-OMIT Records in Embedded .res File          3
RESPONSE: Experiment done in a Diamond Anvil Cell some reflections are close 
to gasket ring/shadow or close to diamond peaks and should be deleted.  
;
_vrf_PLAT234_mo_run1-5_fe2co2_c11_0p5gpa_0m_a 
;
PROBLEM: Large Hirshfeld Difference P1       --F4       .       0.39 Ang.  
RESPONSE: Experiment done under pressure in a Diamond Anvil Cell limitting 
the available data.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_xb122
_database_code_depnum_ccdc_archive 'CCDC 2265640'
loop_
_audit_author_name
_audit_author_address
'Geoffrey Gontard'
;Sorbonne Universite, Paris
France
;
_audit_update_record             
;
2024-08-28 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C68 H60 B2 Co2 Fe2 N34 O4, 2(F6 P)'
_chemical_formula_sum            'C68 H60 B2 Co2 F12 Fe2 N34 O4 P2'
_chemical_formula_weight         1958.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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                   15.4654(6)
_cell_length_b                   17.5513(7)
_cell_length_c                   19.6656(8)
_cell_angle_alpha                80.292(2)
_cell_angle_beta                 79.298(2)
_cell_angle_gamma                84.572(2)
_cell_volume                     5159.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    8049
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      50.94

_exptl_crystal_description       prism
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
; 
 SADABS : Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            33735
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_full        50.432
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10769
_reflns_number_gt                8167
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+15.9145P] 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_number_reflns         10769
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.068

# start Validation Reply Form
_vrf_THETM01_xb122               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal showed very poor diffracting power and the resulting data
was of limited completeness with a maximum resolution of 1.0 A. This can be
explained by the presence of severely disordered and partially missing
molecules of solvent which couldn't be identified. PLATON-SQUEEZE was used
before the last refinement cycles in order to account for the corresponding
unassigned electron density.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 220719)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.000 0.000 1276 344 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 2.914
0 1 0 2.559
1 2 0 5.730
2 4 0 11.518
3 8 0 22.282
0 0 1 2.314
3 2 1 9.605
3 5 1 14.815
4 5 1 16.564
3 6 1 17.039
3 0 2 9.192
4 -6 3 21.677
6 5 3 20.923
4 -6 4 22.654
_platon_squeeze_void_probe_radius 1.27
_platon_squeeze_details          
;
TITL shelx            P -1         R = 0.11
CELL   15.4654   17.5513   19.6656     80.29     79.30     84.57
SPGR P-1
# Solvent Accessible Volume =      1274
# Electrons Found in S.A.V. =       343
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.077 0.103 0.142 !       3.01 eA-3
C102 0.814 0.868 0.017 !       2.64 eA-3
C103 0.903 0.155 0.113 !       2.46 eA-3
C104 0.600 0.148 0.200 !       2.45 eA-3
C105 0.764 0.068 0.170 !       2.16 eA-3
C106 0.203 0.871 0.058 !       2.02 eA-3
C107 0.950 0.828 0.094 !       1.99 eA-3
C108 0.342 0.750 0.132 !       1.97 eA-3
C109 0.329 0.774 0.112 !       1.95 eA-3
C110 0.736 1.005 0.057 !       1.72 eA-3
C111 0.129 0.951 0.177 !       1.56 eA-3
C112 0.390 0.059 0.169 !       1.54 eA-3
C113 0.309 0.828 0.130 !       1.44 eA-3
C114 0.588 0.177 0.158 !       1.43 eA-3
C115 0.342 0.116 0.142 !       1.39 eA-3
C116 0.546 0.984 0.107 !       1.28 eA-3
C117 0.959 0.913 0.203 !       1.19 eA-3
Q118 0.487 0.611 0.380 !       1.14 eA-3
C119 0.391 0.184 0.140 !       1.13 eA-3
Q120 0.464 0.652 0.261 !       1.08 eA-3
C121 0.294 0.916 0.223 !       1.08 eA-3
Q122 0.478 0.532 0.300 !       1.05 eA-3
C123 0.017 0.955 0.185 !       1.03 eA-3
Q124 0.854 0.440 0.487 !       1.01 eA-3
C125 0.278 0.107 0.104 !       1.00 eA-3
C126 0.549 0.141 0.074 !       0.95 eA-3
C127 0.473 0.924 0.134 !       0.92 eA-3
C128 0.486 0.939 0.105 !       0.90 eA-3
C129 0.534 0.994 0.048 !       0.88 eA-3
C130 0.421 0.945 0.182 !       0.80 eA-3
C131 0.358 0.965 0.183 !       0.80 eA-3
Q132 0.550 0.585 0.217 !       0.77 eA-3
C133 0.705 0.019 0.132 !       0.77 eA-3
C134 0.471 0.154 0.131 !       0.74 eA-3
C135 0.425 0.968 0.092 !       0.74 eA-3
C136 0.376 0.950 0.128 !       0.74 eA-3
C137 0.439 0.991 0.075 !       0.74 eA-3
C138 0.392 0.974 0.101 !       0.73 eA-3
Q139 0.954 0.571 0.442 !       0.70 eA-3
Q140 0.595 0.544 0.348 !       0.67 eA-3
Q141 0.596 0.670 0.272 !       0.65 eA-3
C142 0.347 0.941 0.149 !       0.64 eA-3
Q143 0.766 0.328 0.486 !       0.63 eA-3
C144 1.001 0.880 0.143 !       0.60 eA-3
C145 0.238 0.946 0.157 !       0.60 eA-3
C146 0.718 0.182 0.172 !       0.58 eA-3
C147 0.702 0.946 0.119 !       0.57 eA-3
C148 0.989 0.886 0.119 !       0.57 eA-3
C149 0.988 0.827 0.173 !       0.55 eA-3
C150 0.829 0.978 0.067 !       0.54 eA-3
Q151 0.469 0.605 0.185 !       0.53 eA-3
C152 0.622 0.125 0.072 !       0.52 eA-3
Q153 0.999 0.131 0.020 !       0.52 eA-3
C154 0.956 0.940 0.113 !       0.52 eA-3
Q155 0.955 0.389 0.439 !       0.50 eA-3
;

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 0.43709(6) 0.83357(6) 0.46653(5) 0.0359(3) Uani 1 1 d . . . . .
Co2 Co 0.87464(6) 0.48668(6) 0.16019(5) 0.0346(3) Uani 1 1 d . . . . .
Fe1 Fe 0.67919(6) 0.89822(6) 0.56942(5) 0.0365(3) Uani 1 1 d . . . . .
Fe2 Fe 1.16389(6) 0.58363(6) 0.06114(5) 0.0386(3) Uani 1 1 d . . . . .
P1 P 0.14457(15) 0.64613(13) 0.56126(11) 0.0654(6) Uani 1 1 d D . . . .
P2 P 0.54109(16) 0.61030(14) 0.29123(13) 0.0753(7) Uani 1 1 d D . . . .
F1 F 0.0912(3) 0.7188(3) 0.5299(3) 0.0998(18) Uani 1 1 d D . . . .
F3 F 0.2145(3) 0.6969(3) 0.5753(3) 0.1062(19) Uani 1 1 d D . . . .
F5 F 0.1993(7) 0.6412(5) 0.4862(3) 0.192(4) Uani 1 1 d D . . . .
F2 F 0.2008(4) 0.5700(3) 0.5906(3) 0.1127(19) Uani 1 1 d D . . . .
F4 F 0.0707(7) 0.5963(5) 0.5543(6) 0.247(6) Uani 1 1 d D . . . .
F6 F 0.0955(4) 0.6483(5) 0.6370(3) 0.143(3) Uani 1 1 d D . . . .
F7 F 0.6207(4) 0.6098(4) 0.2330(3) 0.149(3) Uani 1 1 d D . . . .
F8 F 0.4672(9) 0.6143(5) 0.3550(7) 0.354(9) Uani 1 1 d D . . . .
F9 F 0.5548(9) 0.5265(4) 0.3142(4) 0.250(6) Uani 1 1 d D . . . .
F10 F 0.5230(7) 0.6991(4) 0.2635(5) 0.223(5) Uani 1 1 d D . . . .
F11 F 0.5892(11) 0.6395(8) 0.3371(6) 0.300(6) Uani 1 1 d D . . . .
F12 F 0.4858(9) 0.5981(9) 0.2413(9) 0.340(8) Uani 1 1 d D . . . .
O1 O 0.1425(3) 0.8889(3) 0.4999(2) 0.0533(13) Uani 1 1 d . . . . .
O2 O 0.7050(3) 0.7080(3) 0.4189(3) 0.0596(14) Uani 1 1 d . . . . .
O3 O 1.0895(3) 0.4528(3) 0.2913(3) 0.0535(13) Uani 1 1 d . . . . .
O4 O 0.6078(3) 0.5191(3) 0.0939(2) 0.0530(13) Uani 1 1 d . . . . .
N1 N 0.5244(4) 0.8575(3) 0.5129(3) 0.0407(14) Uani 1 1 d . . . . .
N2 N 0.5988(4) 1.0620(4) 0.5566(3) 0.0429(15) Uani 1 1 d . . . . .
N3 N 0.5796(5) 0.8624(5) 0.7194(4) 0.082(2) Uani 1 1 d . . . . .
N4 N 0.7859(4) 0.9309(3) 0.5984(3) 0.0453(15) Uani 1 1 d . . . . .
N5 N 0.8670(4) 0.9114(4) 0.5656(3) 0.0532(17) Uani 1 1 d . . . . .
N6 N 0.7398(4) 0.9232(3) 0.4694(3) 0.0431(15) Uani 1 1 d . . . . .
N7 N 0.8272(4) 0.9007(4) 0.4516(3) 0.0556(17) Uani 1 1 d . . . . .
N8 N 0.7410(4) 0.7930(3) 0.5704(3) 0.0456(15) Uani 1 1 d . . . . .
N9 N 0.8283(4) 0.7851(4) 0.5430(3) 0.0500(16) Uani 1 1 d . . . . .
N10 N 0.3513(4) 0.8336(3) 0.5517(3) 0.0394(14) Uani 1 1 d . . . . .
N11 N 0.2255(3) 0.8504(3) 0.6230(3) 0.0422(15) Uani 1 1 d . . . . .
N12 N 0.3487(4) 0.8071(3) 0.4192(3) 0.0400(14) Uani 1 1 d . . . . .
N13 N 0.2215(4) 0.8072(3) 0.3829(3) 0.0446(15) Uani 1 1 d . . . . .
N14 N 0.5243(4) 0.8404(3) 0.3824(3) 0.0438(15) Uani 1 1 d . . . . .
N15 N 0.6495(4) 0.8268(4) 0.3111(3) 0.0552(17) Uani 1 1 d . . . . .
N16 N 0.4741(4) 0.7260(3) 0.4903(3) 0.0386(14) Uani 1 1 d . . . . .
N17 N 0.5629(4) 0.6214(3) 0.5073(3) 0.0447(15) Uani 1 1 d . . . . .
N18 N 0.9793(4) 0.5335(3) 0.1195(3) 0.0377(14) Uani 1 1 d . . . . .
N19 N 1.1326(3) 0.5506(3) -0.0775(3) 0.0405(14) Uani 1 1 d . . . . .
N20 N 1.1039(6) 0.7540(5) 0.0337(5) 0.091(3) Uani 1 1 d . . . . .
N21 N 1.2893(4) 0.6067(4) 0.0218(3) 0.0492(16) Uani 1 1 d . . . . .
N22 N 1.3543(4) 0.5703(4) 0.0552(4) 0.0609(19) Uani 1 1 d . . . . .
N23 N 1.1912(4) 0.5933(4) 0.1552(3) 0.0503(16) Uani 1 1 d . . . . .
N24 N 1.2665(4) 0.5588(4) 0.1742(3) 0.0601(18) Uani 1 1 d . . . . .
N25 N 1.2055(4) 0.4723(4) 0.0790(3) 0.0459(15) Uani 1 1 d . . . . .
N26 N 1.2803(4) 0.4500(4) 0.1067(3) 0.0592(18) Uani 1 1 d . . . . .
N27 N 0.8796(3) 0.5236(3) 0.2454(3) 0.0383(14) Uani 1 1 d . . . . .
N28 N 0.9360(4) 0.5564(3) 0.3307(3) 0.0402(14) Uani 1 1 d . . . . .
N29 N 0.9455(3) 0.3952(3) 0.1897(3) 0.0382(14) Uani 1 1 d . . . . .
N30 N 1.0546(4) 0.3217(3) 0.2294(3) 0.0421(15) Uani 1 1 d . . . . .
N31 N 0.8079(4) 0.5790(3) 0.1262(3) 0.0381(14) Uani 1 1 d . . . . .
N32 N 0.7050(4) 0.6562(3) 0.0823(3) 0.0435(15) Uani 1 1 d . . . . .
N33 N 0.7661(4) 0.4399(3) 0.2029(3) 0.0382(14) Uani 1 1 d . . . . .
N34 N 0.6304(3) 0.4047(3) 0.2183(3) 0.0390(14) Uani 1 1 d . . . . .
B1 B 0.8750(6) 0.8595(6) 0.5104(5) 0.062(3) Uani 1 1 d . . . . .
H1 H 0.938444 0.846869 0.491586 0.074 Uiso 1 1 calc R U . . .
B2 B 1.3299(6) 0.5141(6) 0.1224(5) 0.066(3) Uani 1 1 d . . . . .
H2 H 1.383650 0.492204 0.142306 0.079 Uiso 1 1 calc R U . . .
C1 C 0.5837(5) 0.8713(4) 0.5365(4) 0.0380(17) Uani 1 1 d . . . . .
C2 C 0.6282(4) 0.9979(4) 0.5638(3) 0.0357(17) Uani 1 1 d . . . . .
C3 C 0.6198(5) 0.8751(4) 0.6628(4) 0.0460(19) Uani 1 1 d . . . . .
C4 C 0.7968(5) 0.9725(4) 0.6469(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.750305 0.993700 0.678530 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8872(6) 0.9802(5) 0.6443(6) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.913534 1.006417 0.672862 0.088 Uiso 1 1 calc R U . . .
C6 C 0.9282(5) 0.9416(5) 0.5916(5) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.990094 0.936768 0.575819 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7123(5) 0.9568(4) 0.4109(4) 0.0484(19) Uani 1 1 d . . . . .
H7 H 0.653956 0.977894 0.408238 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7809(6) 0.9567(5) 0.3538(4) 0.064(2) Uani 1 1 d . . . . .
H8 H 0.778881 0.976221 0.305994 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8511(6) 0.9226(5) 0.3819(5) 0.073(3) Uani 1 1 d . . . . .
H9 H 0.908871 0.915139 0.356249 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7164(5) 0.7220(5) 0.5961(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.658646 0.709827 0.619032 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7883(6) 0.6671(5) 0.5845(5) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.788695 0.612410 0.596989 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8562(6) 0.7101(5) 0.5517(4) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.914839 0.690241 0.537169 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3676(5) 0.8295(4) 0.6183(4) 0.0428(18) Uani 1 1 d . . . . .
H13 H 0.424114 0.820902 0.631726 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2909(5) 0.8397(4) 0.6617(4) 0.0480(19) Uani 1 1 d . . . . .
H14 H 0.283748 0.839503 0.710758 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2645(4) 0.8467(4) 0.5550(4) 0.0392(17) Uani 1 1 d . . . . .
C16 C 0.2165(5) 0.8575(4) 0.4955(4) 0.0388(17) Uani 1 1 d . . . . .
C17 C 0.2610(4) 0.8260(4) 0.4333(3) 0.0347(17) Uani 1 1 d . . . . .
C18 C 0.2865(5) 0.7749(5) 0.3368(4) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.278621 0.755482 0.296219 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3633(5) 0.7756(4) 0.3591(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.419106 0.757047 0.336434 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1322(5) 0.8552(4) 0.6490(4) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.093575 0.841915 0.621159 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0984(5) 0.8768(5) 0.7082(5) 0.070(2) Uani 1 1 d . . . . .
H21A H 0.135616 0.890429 0.737058 0.084 Uiso 1 1 calc R U . . .
H21B H 0.036289 0.879073 0.723111 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1303(5) 0.8140(5) 0.3796(4) 0.055(2) Uani 1 1 d . . . . .
H22 H 0.089425 0.822648 0.420415 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0997(6) 0.8091(5) 0.3227(5) 0.082(3) Uani 1 1 d . . . . .
H23A H 0.139270 0.800476 0.281219 0.098 Uiso 1 1 calc R U . . .
H23B H 0.037916 0.814074 0.323062 0.098 Uiso 1 1 calc R U . . .
C24 C 0.5246(6) 0.8956(5) 0.3243(4) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.478276 0.933764 0.316225 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6020(6) 0.8869(5) 0.2801(4) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.619633 0.917340 0.235709 0.080 Uiso 1 1 calc R U . . .
C26 C 0.6009(5) 0.7990(4) 0.3736(4) 0.0423(18) Uani 1 1 d . . . . .
C27 C 0.6283(5) 0.7333(4) 0.4231(4) 0.0468(19) Uani 1 1 d . . . . .
C28 C 0.5566(5) 0.6950(4) 0.4728(4) 0.0403(18) Uani 1 1 d . . . . .
C29 C 0.4821(5) 0.6057(5) 0.5456(4) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.467012 0.558175 0.574609 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4269(5) 0.6695(4) 0.5354(4) 0.0466(19) Uani 1 1 d . . . . .
H30 H 0.366272 0.674536 0.555631 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7335(6) 0.7969(6) 0.2788(6) 0.085(3) Uani 1 1 d . . . . .
H31 H 0.764170 0.759638 0.308150 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7705(8) 0.8131(7) 0.2188(6) 0.117(4) Uani 1 1 d . . . . .
H32A H 0.743281 0.850027 0.186819 0.140 Uiso 1 1 calc R U . . .
H32B H 0.826769 0.788872 0.203783 0.140 Uiso 1 1 calc R U . . .
C33 C 0.6390(5) 0.5656(5) 0.5004(5) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.681229 0.570962 0.458408 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6503(7) 0.5100(6) 0.5492(7) 0.107(4) Uani 1 1 d . . . . .
H34A H 0.608597 0.503974 0.591500 0.128 Uiso 1 1 calc R U . . .
H34B H 0.700435 0.474474 0.543390 0.128 Uiso 1 1 calc R U . . .
C35 C 1.0493(5) 0.5559(4) 0.0987(3) 0.0371(17) Uani 1 1 d . . . . .
C36 C 1.1446(4) 0.5670(4) -0.0251(4) 0.0351(16) Uani 1 1 d . . . . .
C37 C 1.1260(5) 0.6883(5) 0.0445(4) 0.057(2) Uani 1 1 d . . . . .
C38 C 1.3270(5) 0.6541(5) -0.0336(5) 0.062(2) Uani 1 1 d . . . . .
H38 H 1.296367 0.687714 -0.065632 0.074 Uiso 1 1 calc R U . . .
C39 C 1.4190(6) 0.6469(6) -0.0376(5) 0.076(3) Uani 1 1 d . . . . .
H39 H 1.461961 0.673225 -0.072285 0.091 Uiso 1 1 calc R U . . .
C40 C 1.4330(6) 0.5942(7) 0.0187(6) 0.079(3) Uani 1 1 d . . . . .
H40 H 1.489054 0.576789 0.030712 0.095 Uiso 1 1 calc R U . . .
C41 C 1.1482(6) 0.6275(5) 0.2092(4) 0.063(2) Uani 1 1 d . . . . .
H41 H 1.092187 0.655047 0.210615 0.075 Uiso 1 1 calc R U . . .
C42 C 1.1973(7) 0.6166(6) 0.2619(5) 0.077(3) Uani 1 1 d . . . . .
H42 H 1.182705 0.635574 0.305382 0.092 Uiso 1 1 calc R U . . .
C43 C 1.2715(7) 0.5727(6) 0.2388(5) 0.074(3) Uani 1 1 d . . . . .
H43 H 1.318408 0.555099 0.263893 0.088 Uiso 1 1 calc R U . . .
C44 C 1.1734(5) 0.4074(5) 0.0710(4) 0.052(2) Uani 1 1 d . . . . .
H44 H 1.120821 0.405409 0.053105 0.062 Uiso 1 1 calc R U . . .
C45 C 1.2270(6) 0.3427(5) 0.0922(4) 0.069(2) Uani 1 1 d . . . . .
H45 H 1.218649 0.289889 0.091628 0.083 Uiso 1 1 calc R U . . .
C46 C 1.2938(6) 0.3717(6) 0.1138(4) 0.071(3) Uani 1 1 d . . . . .
H46 H 1.341998 0.342042 0.131021 0.085 Uiso 1 1 calc R U . . .
C47 C 0.8226(4) 0.5775(4) 0.2765(3) 0.0411(18) Uani 1 1 d . . . . .
H47 H 0.767974 0.597633 0.263191 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8563(5) 0.5972(4) 0.3285(4) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.829668 0.633063 0.358572 0.060 Uiso 1 1 calc R U . . .
C49 C 0.9488(4) 0.5119(4) 0.2793(3) 0.0371(17) Uani 1 1 d . . . . .
C50 C 1.0223(5) 0.4528(4) 0.2670(3) 0.0374(17) Uani 1 1 d . . . . .
C51 C 1.0075(4) 0.3914(4) 0.2289(3) 0.0367(17) Uani 1 1 d . . . . .
C52 C 1.0194(5) 0.2810(4) 0.1891(4) 0.0470(19) Uani 1 1 d . . . . .
H52 H 1.038107 0.229895 0.180225 0.056 Uiso 1 1 calc R U . . .
C53 C 0.9534(5) 0.3259(4) 0.1643(4) 0.0472(19) Uani 1 1 d . . . . .
H53 H 0.918007 0.312155 0.134105 0.057 Uiso 1 1 calc R U . . .
C54 C 0.9927(5) 0.5611(5) 0.3790(4) 0.055(2) Uani 1 1 d . . . . .
H54 H 1.035444 0.519917 0.388068 0.066 Uiso 1 1 calc R U . . .
C55 C 0.9868(8) 0.6198(8) 0.4103(6) 0.141(6) Uani 1 1 d . . . . .
H55A H 0.944196 0.661209 0.401480 0.169 Uiso 1 1 calc R U . . .
H55B H 1.025096 0.622112 0.442356 0.169 Uiso 1 1 calc R U . . .
C56 C 1.1230(5) 0.2931(5) 0.2683(4) 0.064(2) Uani 1 1 d . . . . .
H56 H 1.142967 0.327347 0.293777 0.076 Uiso 1 1 calc R U . . .
C57 C 1.1591(6) 0.2246(5) 0.2713(5) 0.077(3) Uani 1 1 d . . . . .
H57A H 1.140725 0.188809 0.246416 0.093 Uiso 1 1 calc R U . . .
H57B H 1.204524 0.209228 0.298307 0.093 Uiso 1 1 calc R U . . .
C58 C 0.8379(5) 0.6522(4) 0.1060(4) 0.0456(19) Uani 1 1 d . . . . .
H58 H 0.893904 0.667111 0.110058 0.055 Uiso 1 1 calc R U . . .
C59 C 0.7734(5) 0.6994(5) 0.0792(4) 0.052(2) Uani 1 1 d . . . . .
H59 H 0.776252 0.753078 0.061565 0.062 Uiso 1 1 calc R U . . .
C60 C 0.7282(4) 0.5831(4) 0.1099(3) 0.0376(17) Uani 1 1 d . . . . .
C61 C 0.6700(4) 0.5173(4) 0.1239(3) 0.0379(17) Uani 1 1 d . . . . .
C62 C 0.6890(4) 0.4554(4) 0.1796(3) 0.0372(17) Uani 1 1 d . . . . .
C63 C 0.6726(5) 0.3596(4) 0.2663(4) 0.051(2) Uani 1 1 d . . . . .
H63 H 0.647544 0.319528 0.301038 0.061 Uiso 1 1 calc R U . . .
C64 C 0.7548(5) 0.3805(4) 0.2571(4) 0.0437(18) Uani 1 1 d . . . . .
H64 H 0.798372 0.357755 0.283922 0.052 Uiso 1 1 calc R U . . .
C65 C 0.6208(5) 0.6856(5) 0.0649(5) 0.066(2) Uani 1 1 d . . . . .
H65 H 0.575037 0.650771 0.075551 0.079 Uiso 1 1 calc R U . . .
C66 C 0.6029(7) 0.7523(6) 0.0373(7) 0.120(5) Uani 1 1 d . . . . .
H66A H 0.646717 0.788970 0.025838 0.144 Uiso 1 1 calc R U . . .
H66B H 0.545159 0.766947 0.027608 0.144 Uiso 1 1 calc R U . . .
C67 C 0.5389(5) 0.4045(5) 0.2136(4) 0.056(2) Uani 1 1 d . . . . .
H67 H 0.512782 0.448039 0.187144 0.067 Uiso 1 1 calc R U . . .
C68 C 0.4903(6) 0.3483(7) 0.2434(5) 0.097(3) Uani 1 1 d . . . . .
H68A H 0.514766 0.304108 0.270135 0.116 Uiso 1 1 calc R U . . .
H68B H 0.430014 0.351117 0.238620 0.116 Uiso 1 1 calc R 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
Co1 N2 1.869(7) 2_676 ?
Co1 N1 1.877(6) . ?
Co1 N12 1.921(5) . ?
Co1 N16 1.925(5) . ?
Co1 N14 1.925(6) . ?
Co1 N10 1.934(5) . ?
Co2 N18 1.867(6) . ?
Co2 N19 1.878(6) 2_765 ?
Co2 N27 1.913(5) . ?
Co2 N33 1.924(5) . ?
Co2 N29 1.925(5) . ?
Co2 N31 1.927(5) . ?
Fe1 C2 1.845(8) . ?
Fe1 C1 1.847(8) . ?
Fe1 C3 1.891(9) . ?
Fe1 N8 1.996(6) . ?
Fe1 N4 2.004(6) . ?
Fe1 N6 2.010(6) . ?
Fe2 C36 1.849(8) . ?
Fe2 C35 1.866(8) . ?
Fe2 C37 1.869(9) . ?
Fe2 N25 1.992(6) . ?
Fe2 N21 2.003(6) . ?
Fe2 N23 2.009(6) . ?
P1 F4 1.542(6) . ?
P1 F6 1.546(6) . ?
P1 F1 1.554(5) . ?
P1 F3 1.555(5) . ?
P1 F5 1.571(7) . ?
P1 F2 1.607(5) . ?
P2 F11 1.452(9) . ?
P2 F12 1.469(9) . ?
P2 F9 1.471(7) . ?
P2 F7 1.517(6) . ?
P2 F8 1.538(8) . ?
P2 F10 1.579(8) . ?
O1 C16 1.217(7) . ?
O2 C27 1.219(8) . ?
O3 C50 1.223(7) . ?
O4 C61 1.214(7) . ?
N1 C1 1.164(8) . ?
N2 C2 1.169(8) . ?
N3 C3 1.166(9) . ?
N4 C4 1.338(9) . ?
N4 N5 1.341(8) . ?
N5 C6 1.343(10) . ?
N5 B1 1.512(12) . ?
N6 C7 1.326(8) . ?
N6 N7 1.370(7) . ?
N7 C9 1.352(10) . ?
N7 B1 1.530(11) . ?
N8 C10 1.326(9) . ?
N8 N9 1.361(8) . ?
N9 C12 1.339(10) . ?
N9 B1 1.537(12) . ?
N10 C15 1.331(8) . ?
N10 C13 1.369(8) . ?
N11 C14 1.357(8) . ?
N11 C15 1.371(8) . ?
N11 C20 1.438(9) . ?
N12 C17 1.354(8) . ?
N12 C19 1.360(8) . ?
N13 C17 1.356(8) . ?
N13 C18 1.372(9) . ?
N13 C22 1.416(9) . ?
N14 C26 1.329(8) . ?
N14 C24 1.368(9) . ?
N15 C25 1.351(10) . ?
N15 C26 1.355(9) . ?
N15 C31 1.429(11) . ?
N16 C28 1.346(8) . ?
N16 C30 1.379(8) . ?
N17 C28 1.357(8) . ?
N17 C29 1.361(9) . ?
N17 C33 1.460(10) . ?
N18 C35 1.164(8) . ?
N19 C36 1.167(8) . ?
N20 C37 1.166(10) . ?
N21 C38 1.330(10) . ?
N21 N22 1.353(8) . ?
N22 C40 1.358(10) . ?
N22 B2 1.520(12) . ?
N23 C41 1.344(9) . ?
N23 N24 1.346(8) . ?
N24 C43 1.352(10) . ?
N24 B2 1.538(12) . ?
N25 C44 1.328(9) . ?
N25 N26 1.366(8) . ?
N26 C46 1.358(10) . ?
N26 B2 1.523(12) . ?
N27 C49 1.345(8) . ?
N27 C47 1.371(8) . ?
N28 C49 1.355(8) . ?
N28 C48 1.369(9) . ?
N28 C54 1.424(9) . ?
N29 C51 1.329(8) . ?
N29 C53 1.377(8) . ?
N30 C52 1.364(8) . ?
N30 C51 1.364(8) . ?
N30 C56 1.423(9) . ?
N31 C60 1.323(8) . ?
N31 C58 1.376(8) . ?
N32 C59 1.346(9) . ?
N32 C60 1.350(8) . ?
N32 C65 1.433(9) . ?
N33 C62 1.344(8) . ?
N33 C64 1.358(8) . ?
N34 C63 1.351(8) . ?
N34 C62 1.364(8) . ?
N34 C67 1.435(9) . ?
C4 C5 1.408(11) . ?
C5 C6 1.357(12) . ?
C7 C8 1.395(10) . ?
C8 C9 1.352(11) . ?
C10 C11 1.411(10) . ?
C11 C12 1.351(12) . ?
C13 C14 1.342(9) . ?
C15 C16 1.475(9) . ?
C16 C17 1.456(9) . ?
C18 C19 1.342(10) . ?
C20 C21 1.287(10) . ?
C22 C23 1.310(10) . ?
C24 C25 1.355(10) . ?
C26 C27 1.463(10) . ?
C27 C28 1.469(10) . ?
C29 C30 1.353(10) . ?
C31 C32 1.211(12) . ?
C33 C34 1.272(12) . ?
C38 C39 1.405(11) . ?
C39 C40 1.354(13) . ?
C41 C42 1.374(11) . ?
C42 C43 1.369(12) . ?
C44 C45 1.394(10) . ?
C45 C46 1.356(12) . ?
C47 C48 1.337(9) . ?
C49 C50 1.478(9) . ?
C50 C51 1.468(9) . ?
C52 C53 1.344(9) . ?
C54 C55 1.273(12) . ?
C56 C57 1.274(10) . ?
C58 C59 1.359(9) . ?
C60 C61 1.488(10) . ?
C61 C62 1.457(9) . ?
C63 C64 1.328(9) . ?
C65 C66 1.233(11) . ?
C67 C68 1.290(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 92.4(2) 2_676 . ?
N2 Co1 N12 88.8(2) 2_676 . ?
N1 Co1 N12 178.9(2) . . ?
N2 Co1 N16 179.9(3) 2_676 . ?
N1 Co1 N16 87.7(2) . . ?
N12 Co1 N16 91.2(2) . . ?
N2 Co1 N14 90.2(2) 2_676 . ?
N1 Co1 N14 87.7(2) . . ?
N12 Co1 N14 92.1(2) . . ?
N16 Co1 N14 89.8(2) . . ?
N2 Co1 N10 86.8(2) 2_676 . ?
N1 Co1 N10 90.1(2) . . ?
N12 Co1 N10 90.2(2) . . ?
N16 Co1 N10 93.3(2) . . ?
N14 Co1 N10 176.2(2) . . ?
N18 Co2 N19 92.2(2) . 2_765 ?
N18 Co2 N27 89.1(2) . . ?
N19 Co2 N27 178.7(2) 2_765 . ?
N18 Co2 N33 179.1(2) . . ?
N19 Co2 N33 88.5(2) 2_765 . ?
N27 Co2 N33 90.2(2) . . ?
N18 Co2 N29 87.8(2) . . ?
N19 Co2 N29 90.5(2) 2_765 . ?
N27 Co2 N29 89.6(2) . . ?
N33 Co2 N29 92.8(2) . . ?
N18 Co2 N31 89.9(2) . . ?
N19 Co2 N31 87.7(2) 2_765 . ?
N27 Co2 N31 92.3(2) . . ?
N33 Co2 N31 89.5(2) . . ?
N29 Co2 N31 177.0(2) . . ?
C2 Fe1 C1 87.6(3) . . ?
C2 Fe1 C3 90.2(3) . . ?
C1 Fe1 C3 90.6(3) . . ?
C2 Fe1 N8 176.1(3) . . ?
C1 Fe1 N8 94.0(3) . . ?
C3 Fe1 N8 93.3(3) . . ?
C2 Fe1 N4 91.4(3) . . ?
C1 Fe1 N4 176.1(3) . . ?
C3 Fe1 N4 93.2(3) . . ?
N8 Fe1 N4 86.8(2) . . ?
C2 Fe1 N6 89.3(3) . . ?
C1 Fe1 N6 88.3(3) . . ?
C3 Fe1 N6 178.8(3) . . ?
N8 Fe1 N6 87.3(2) . . ?
N4 Fe1 N6 87.9(2) . . ?
C36 Fe2 C35 88.3(3) . . ?
C36 Fe2 C37 92.4(3) . . ?
C35 Fe2 C37 91.5(3) . . ?
C36 Fe2 N25 87.8(3) . . ?
C35 Fe2 N25 89.0(3) . . ?
C37 Fe2 N25 179.4(3) . . ?
C36 Fe2 N21 91.5(3) . . ?
C35 Fe2 N21 176.6(3) . . ?
C37 Fe2 N21 91.9(3) . . ?
N25 Fe2 N21 87.6(3) . . ?
C36 Fe2 N23 175.2(3) . . ?
C35 Fe2 N23 93.0(3) . . ?
C37 Fe2 N23 92.2(3) . . ?
N25 Fe2 N23 87.6(2) . . ?
N21 Fe2 N23 86.9(2) . . ?
F4 P1 F6 85.9(6) . . ?
F4 P1 F1 88.7(4) . . ?
F6 P1 F1 93.9(3) . . ?
F4 P1 F3 174.7(6) . . ?
F6 P1 F3 88.8(4) . . ?
F1 P1 F3 91.6(3) . . ?
F4 P1 F5 95.6(7) . . ?
F6 P1 F5 176.5(4) . . ?
F1 P1 F5 89.3(3) . . ?
F3 P1 F5 89.7(5) . . ?
F4 P1 F2 90.7(4) . . ?
F6 P1 F2 88.3(3) . . ?
F1 P1 F2 177.7(3) . . ?
F3 P1 F2 89.2(3) . . ?
F5 P1 F2 88.6(4) . . ?
F11 P2 F12 167.8(9) . . ?
F11 P2 F9 99.9(8) . . ?
F12 P2 F9 92.1(8) . . ?
F11 P2 F7 93.0(7) . . ?
F12 P2 F7 88.7(8) . . ?
F9 P2 F7 91.9(5) . . ?
F11 P2 F8 80.5(8) . . ?
F12 P2 F8 97.6(9) . . ?
F9 P2 F8 89.3(5) . . ?
F7 P2 F8 173.5(7) . . ?
F11 P2 F10 83.4(7) . . ?
F12 P2 F10 84.5(8) . . ?
F9 P2 F10 176.7(8) . . ?
F7 P2 F10 88.0(4) . . ?
F8 P2 F10 91.2(5) . . ?
C1 N1 Co1 174.2(5) . . ?
C2 N2 Co1 172.1(6) . 2_676 ?
C4 N4 N5 106.4(6) . . ?
C4 N4 Fe1 133.2(5) . . ?
N5 N4 Fe1 120.5(5) . . ?
N4 N5 C6 110.4(7) . . ?
N4 N5 B1 117.8(6) . . ?
C6 N5 B1 131.7(7) . . ?
C7 N6 N7 107.1(6) . . ?
C7 N6 Fe1 133.4(5) . . ?
N7 N6 Fe1 119.5(5) . . ?
C9 N7 N6 107.7(6) . . ?
C9 N7 B1 134.8(7) . . ?
N6 N7 B1 117.5(6) . . ?
C10 N8 N9 106.1(6) . . ?
C10 N8 Fe1 133.7(5) . . ?
N9 N8 Fe1 120.1(5) . . ?
C12 N9 N8 109.7(7) . . ?
C12 N9 B1 132.9(7) . . ?
N8 N9 B1 117.4(6) . . ?
C15 N10 C13 106.9(6) . . ?
C15 N10 Co1 125.4(5) . . ?
C13 N10 Co1 127.3(5) . . ?
C14 N11 C15 107.0(5) . . ?
C14 N11 C20 126.7(6) . . ?
C15 N11 C20 126.0(6) . . ?
C17 N12 C19 106.5(5) . . ?
C17 N12 Co1 126.5(4) . . ?
C19 N12 Co1 126.4(5) . . ?
C17 N13 C18 106.7(5) . . ?
C17 N13 C22 127.7(6) . . ?
C18 N13 C22 125.4(6) . . ?
C26 N14 C24 107.0(6) . . ?
C26 N14 Co1 126.2(5) . . ?
C24 N14 Co1 126.3(5) . . ?
C25 N15 C26 108.0(6) . . ?
C25 N15 C31 123.8(7) . . ?
C26 N15 C31 128.1(7) . . ?
C28 N16 C30 107.1(6) . . ?
C28 N16 Co1 124.9(5) . . ?
C30 N16 Co1 127.5(5) . . ?
C28 N17 C29 107.5(6) . . ?
C28 N17 C33 127.3(7) . . ?
C29 N17 C33 125.0(7) . . ?
C35 N18 Co2 172.3(5) . . ?
C36 N19 Co2 172.2(5) . 2_765 ?
C38 N21 N22 107.5(6) . . ?
C38 N21 Fe2 133.3(5) . . ?
N22 N21 Fe2 119.3(5) . . ?
N21 N22 C40 108.6(7) . . ?
N21 N22 B2 119.0(6) . . ?
C40 N22 B2 132.3(8) . . ?
C41 N23 N24 106.8(6) . . ?
C41 N23 Fe2 133.8(5) . . ?
N24 N23 Fe2 119.3(5) . . ?
N23 N24 C43 109.5(7) . . ?
N23 N24 B2 118.8(6) . . ?
C43 N24 B2 131.7(7) . . ?
C44 N25 N26 105.9(6) . . ?
C44 N25 Fe2 133.0(5) . . ?
N26 N25 Fe2 121.0(5) . . ?
C46 N26 N25 109.3(7) . . ?
C46 N26 B2 133.9(7) . . ?
N25 N26 B2 116.8(7) . . ?
C49 N27 C47 106.4(5) . . ?
C49 N27 Co2 125.3(4) . . ?
C47 N27 Co2 127.3(4) . . ?
C49 N28 C48 107.0(5) . . ?
C49 N28 C54 127.8(6) . . ?
C48 N28 C54 125.2(6) . . ?
C51 N29 C53 106.6(6) . . ?
C51 N29 Co2 125.8(5) . . ?
C53 N29 Co2 126.6(5) . . ?
C52 N30 C51 106.8(5) . . ?
C52 N30 C56 125.5(6) . . ?
C51 N30 C56 127.5(6) . . ?
C60 N31 C58 106.3(6) . . ?
C60 N31 Co2 126.7(5) . . ?
C58 N31 Co2 126.6(5) . . ?
C59 N32 C60 107.4(6) . . ?
C59 N32 C65 125.1(6) . . ?
C60 N32 C65 127.3(6) . . ?
C62 N33 C64 107.2(5) . . ?
C62 N33 Co2 125.5(5) . . ?
C64 N33 Co2 126.9(5) . . ?
C63 N34 C62 106.8(5) . . ?
C63 N34 C67 126.4(6) . . ?
C62 N34 C67 126.5(6) . . ?
N5 B1 N7 108.8(7) . . ?
N5 B1 N9 108.9(7) . . ?
N7 B1 N9 107.5(7) . . ?
N22 B2 N26 108.5(7) . . ?
N22 B2 N24 107.3(7) . . ?
N26 B2 N24 107.9(7) . . ?
N1 C1 Fe1 176.4(6) . . ?
N2 C2 Fe1 176.2(6) . . ?
N3 C3 Fe1 176.8(7) . . ?
N4 C4 C5 109.9(8) . . ?
C6 C5 C4 104.4(8) . . ?
N5 C6 C5 108.8(8) . . ?
N6 C7 C8 110.6(7) . . ?
C9 C8 C7 104.4(7) . . ?
N7 C9 C8 110.3(7) . . ?
N8 C10 C11 110.5(7) . . ?
C12 C11 C10 104.2(8) . . ?
N9 C12 C11 109.5(8) . . ?
C14 C13 N10 109.0(6) . . ?
C13 C14 N11 107.9(6) . . ?
N10 C15 N11 109.3(6) . . ?
N10 C15 C16 126.4(6) . . ?
N11 C15 C16 124.3(6) . . ?
O1 C16 C17 122.5(6) . . ?
O1 C16 C15 121.1(6) . . ?
C17 C16 C15 116.4(6) . . ?
N12 C17 N13 109.6(6) . . ?
N12 C17 C16 124.4(6) . . ?
N13 C17 C16 125.9(6) . . ?
C19 C18 N13 107.9(6) . . ?
C18 C19 N12 109.4(6) . . ?
C21 C20 N11 123.2(7) . . ?
C23 C22 N13 123.1(8) . . ?
C25 C24 N14 108.7(7) . . ?
N15 C25 C24 107.0(7) . . ?
N14 C26 N15 109.2(6) . . ?
N14 C26 C27 125.5(7) . . ?
N15 C26 C27 125.3(7) . . ?
O2 C27 C26 121.8(7) . . ?
O2 C27 C28 122.4(7) . . ?
C26 C27 C28 115.5(7) . . ?
N16 C28 N17 109.2(6) . . ?
N16 C28 C27 125.9(6) . . ?
N17 C28 C27 124.9(7) . . ?
C30 C29 N17 108.2(7) . . ?
C29 C30 N16 108.0(6) . . ?
C32 C31 N15 128.3(10) . . ?
C34 C33 N17 121.7(9) . . ?
N18 C35 Fe2 174.6(6) . . ?
N19 C36 Fe2 174.8(6) . . ?
N20 C37 Fe2 178.7(8) . . ?
N21 C38 C39 109.8(8) . . ?
C40 C39 C38 104.9(8) . . ?
C39 C40 N22 109.2(8) . . ?
N23 C41 C42 110.0(8) . . ?
C43 C42 C41 105.7(8) . . ?
N24 C43 C42 108.0(8) . . ?
N25 C44 C45 111.2(7) . . ?
C46 C45 C44 104.8(8) . . ?
C45 C46 N26 108.7(8) . . ?
C48 C47 N27 109.1(6) . . ?
C47 C48 N28 107.9(6) . . ?
N27 C49 N28 109.6(6) . . ?
N27 C49 C50 124.5(6) . . ?
N28 C49 C50 125.5(6) . . ?
O3 C50 C51 122.2(6) . . ?
O3 C50 C49 121.1(6) . . ?
C51 C50 C49 116.6(6) . . ?
N29 C51 N30 109.9(6) . . ?
N29 C51 C50 125.1(6) . . ?
N30 C51 C50 125.0(6) . . ?
C53 C52 N30 107.9(6) . . ?
C52 C53 N29 108.8(6) . . ?
C55 C54 N28 120.9(8) . . ?
C57 C56 N30 124.3(8) . . ?
C59 C58 N31 108.2(6) . . ?
N32 C59 C58 107.6(6) . . ?
N31 C60 N32 110.5(6) . . ?
N31 C60 C61 124.8(6) . . ?
N32 C60 C61 124.6(6) . . ?
O4 C61 C62 123.5(6) . . ?
O4 C61 C60 121.1(6) . . ?
C62 C61 C60 115.2(6) . . ?
N33 C62 N34 108.5(6) . . ?
N33 C62 C61 125.9(6) . . ?
N34 C62 C61 125.5(6) . . ?
C64 C63 N34 108.8(6) . . ?
C63 C64 N33 108.6(6) . . ?
C66 C65 N32 125.5(9) . . ?
C68 C67 N34 123.4(8) . . ?




