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

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

data_derek_I_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2023755'
loop_
_audit_author_name
_audit_author_address
'Tom Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 N9 Co, 3(F6 P), C2 H3 N'
_chemical_formula_sum            'C46 H40 Co F18 N10 P3'
_chemical_formula_weight         1226.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.050(2)
_cell_length_b                   15.460(2)
_cell_length_c                   22.031(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.853(3)
_cell_angle_gamma                90
_cell_volume                     4851.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1856
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.44

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .08
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16648
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         27.859
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5744
_reflns_number_gt                3992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+28.6265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5744
_refine_ls_number_parameters     358
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.20343(6) 0.250000 0.0294(3) Uani 1 2 d S TU P . .
P1 P 0.72057(8) 0.49012(8) 0.46113(6) 0.0293(3) Uani 1 1 d . U . . .
P2 P 0.000000 0.56322(14) 0.250000 0.0589(7) Uani 1 2 d DS TU P . .
F1 F 0.61306(19) 0.4827(2) 0.45757(15) 0.0443(8) Uani 1 1 d . U . . .
F2 F 0.7492(2) 0.4958(2) 0.53749(14) 0.0439(8) Uani 1 1 d . U . . .
F3 F 0.7119(3) 0.59234(19) 0.45679(17) 0.0515(9) Uani 1 1 d . U . . .
F4 F 0.8282(2) 0.4966(2) 0.46591(17) 0.0550(10) Uani 1 1 d . U . . .
F5 F 0.6912(2) 0.4839(2) 0.38512(14) 0.0434(7) Uani 1 1 d . U . . .
F6 F 0.7291(2) 0.38713(19) 0.46579(16) 0.0505(9) Uani 1 1 d . U . . .
F7 F -0.0752(3) 0.4911(2) 0.21814(19) 0.0593(10) Uani 1 1 d . U . . .
F8 F -0.0356(3) 0.5636(3) 0.3105(2) 0.0796(13) Uani 1 1 d . U . . .
F9A F 0.0800(9) 0.6257(7) 0.2932(5) 0.084(3) Uani 0.5 1 d D U P . .
F9B F 0.0674(10) 0.6455(7) 0.2674(6) 0.084(3) Uani 0.5 1 d D U P . .
N1 N -0.0188(2) 0.2949(2) 0.31288(16) 0.0210(7) Uani 1 1 d . U . . .
N2 N 0.1250(2) 0.2108(2) 0.31228(16) 0.0202(7) Uani 1 1 d . U . . .
N3 N 0.0717(2) 0.1110(2) 0.21767(17) 0.0232(7) Uani 1 1 d . U . . .
N4 N 0.5860(3) 0.2759(3) 0.52300(19) 0.0297(8) Uani 1 1 d . U . . .
N5 N 0.1755(5) 0.8242(5) 0.2659(4) 0.085(2) Uani 1 1 d . U . . .
C2 C -0.1005(3) 0.3336(3) 0.3096(2) 0.0260(9) Uani 1 1 d . U . . .
H2 H -0.155280 0.319547 0.275014 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1073(3) 0.3927(3) 0.3544(2) 0.0304(10) Uani 1 1 d . U . . .
H3 H -0.165748 0.419148 0.350801 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0272(3) 0.4132(3) 0.4052(2) 0.0303(10) Uani 1 1 d . U . . .
H4 H -0.030517 0.453362 0.437030 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0570(3) 0.3748(3) 0.4091(2) 0.0280(9) Uani 1 1 d . U . . .
H5 H 0.112357 0.388693 0.443348 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0601(3) 0.3157(3) 0.3626(2) 0.0225(8) Uani 1 1 d . U . . .
C7 C 0.1443(3) 0.2703(3) 0.36046(19) 0.0211(8) Uani 1 1 d . U . . .
C8 C 0.2337(3) 0.2838(3) 0.4007(2) 0.0224(8) Uani 1 1 d . U . . .
H8 H 0.244504 0.325142 0.434245 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3103(3) 0.2372(3) 0.3933(2) 0.0219(8) Uani 1 1 d . U . . .
C10 C 0.2888(3) 0.1764(3) 0.3427(2) 0.0227(9) Uani 1 1 d . U . . .
H10 H 0.337679 0.143135 0.335777 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1980(3) 0.1649(3) 0.3036(2) 0.0209(8) Uani 1 1 d . U . . .
C12 C 0.1661(3) 0.1063(3) 0.24925(19) 0.0222(8) Uani 1 1 d . U . . .
C13 C 0.2237(3) 0.0489(3) 0.2302(2) 0.0279(10) Uani 1 1 d . U . . .
H13 H 0.289168 0.046794 0.252608 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1844(3) -0.0046(3) 0.1783(2) 0.0346(11) Uani 1 1 d . U . . .
H14 H 0.222611 -0.043374 0.164222 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0879(3) -0.0011(3) 0.1469(2) 0.0338(11) Uani 1 1 d . U . . .
H15 H 0.059303 -0.038152 0.111605 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0348(3) 0.0566(3) 0.1678(2) 0.0284(10) Uani 1 1 d . U . . .
H16 H -0.031016 0.058333 0.146207 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5165(3) 0.3314(3) 0.5207(2) 0.0322(10) Uani 1 1 d . U . . .
H17 H 0.529490 0.379401 0.549183 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4281(3) 0.3212(3) 0.4789(2) 0.0299(10) Uani 1 1 d . U . . .
H18 H 0.381233 0.362552 0.478636 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4045(3) 0.2508(3) 0.4362(2) 0.0239(9) Uani 1 1 d . U . . .
C20 C 0.4800(3) 0.1951(3) 0.4385(2) 0.0360(11) Uani 1 1 d . U . . .
H20 H 0.469823 0.147747 0.409562 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5676(3) 0.2084(4) 0.4816(3) 0.0400(12) Uani 1 1 d . U . . .
H21 H 0.616751 0.169239 0.482533 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6791(3) 0.2884(4) 0.5717(3) 0.0396(12) Uani 1 1 d . U . . .
H22A H 0.723628 0.246744 0.564390 0.059 Uiso 1 1 calc R U . . .
H22B H 0.674227 0.279333 0.614589 0.059 Uiso 1 1 calc R U . . .
H22C H 0.701135 0.347321 0.568587 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1259(6) 0.8205(6) 0.2944(5) 0.086(3) Uani 1 1 d . U . . .
C24 C 0.0654(7) 0.8125(8) 0.3348(6) 0.116(4) Uani 1 1 d . U . . .
H24A H 0.002475 0.834124 0.311246 0.174 Uiso 1 1 calc R U . . .
H24B H 0.092010 0.846356 0.374051 0.174 Uiso 1 1 calc R U . . .
H24C H 0.061362 0.751542 0.345902 0.174 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 1.941(3) 2 ?
Co1 N2 1.941(3) . ?
Co1 N3 2.052(4) 2 ?
Co1 N3 2.052(4) . ?
Co1 N1 2.062(4) 2 ?
Co1 N1 2.062(4) . ?
P1 F3 1.586(3) . ?
P1 F5 1.591(3) . ?
P1 F4 1.593(3) . ?
P1 F6 1.598(3) . ?
P1 F2 1.598(3) . ?
P1 F1 1.599(3) . ?
P2 F7 1.583(4) . ?
P2 F7 1.583(4) 2 ?
P2 F8 1.589(4) . ?
P2 F8 1.589(4) 2 ?
P2 F9B 1.595(2) . ?
P2 F9B 1.595(2) 2 ?
P2 F9A 1.597(2) . ?
P2 F9A 1.597(2) 2 ?
F9A F9B 0.619(19) . ?
N1 C2 1.348(5) . ?
N1 C6 1.368(5) . ?
N2 C7 1.364(5) . ?
N2 C11 1.371(5) . ?
N3 C16 1.353(6) . ?
N3 C12 1.366(5) . ?
N4 C17 1.340(6) . ?
N4 C21 1.355(6) . ?
N4 C22 1.477(6) . ?
N5 C23 1.121(10) . ?
C2 C3 1.373(7) . ?
C3 C4 1.391(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.462(6) . ?
C7 C8 1.367(5) . ?
C8 C9 1.414(6) . ?
C9 C10 1.412(6) . ?
C9 C19 1.442(6) . ?
C10 C11 1.371(6) . ?
C11 C12 1.455(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.379(7) . ?
C14 C15 1.393(7) . ?
C15 C16 1.372(7) . ?
C17 C18 1.361(6) . ?
C18 C19 1.409(6) . ?
C19 C20 1.414(6) . ?
C20 C21 1.369(6) . ?
C23 C24 1.469(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 173.3(2) 2 . ?
N2 Co1 N3 77.74(14) 2 2 ?
N2 Co1 N3 107.09(14) . 2 ?
N2 Co1 N3 107.10(14) 2 . ?
N2 Co1 N3 77.74(14) . . ?
N3 Co1 N3 91.7(2) 2 . ?
N2 Co1 N1 78.28(14) 2 2 ?
N2 Co1 N1 97.05(14) . 2 ?
N3 Co1 N1 155.84(13) 2 2 ?
N3 Co1 N1 92.45(14) . 2 ?
N2 Co1 N1 97.05(14) 2 . ?
N2 Co1 N1 78.28(14) . . ?
N3 Co1 N1 92.45(14) 2 . ?
N3 Co1 N1 155.84(13) . . ?
N1 Co1 N1 93.40(19) 2 . ?
F3 P1 F5 90.45(18) . . ?
F3 P1 F4 90.2(2) . . ?
F5 P1 F4 90.22(18) . . ?
F3 P1 F6 179.7(2) . . ?
F5 P1 F6 89.78(18) . . ?
F4 P1 F6 90.0(2) . . ?
F3 P1 F2 89.89(18) . . ?
F5 P1 F2 179.4(2) . . ?
F4 P1 F2 90.27(18) . . ?
F6 P1 F2 89.89(18) . . ?
F3 P1 F1 90.39(18) . . ?
F5 P1 F1 90.67(17) . . ?
F4 P1 F1 178.9(2) . . ?
F6 P1 F1 89.47(19) . . ?
F2 P1 F1 88.84(17) . . ?
F7 P2 F7 90.3(3) . 2 ?
F7 P2 F8 89.3(2) . . ?
F7 P2 F8 91.0(2) 2 . ?
F7 P2 F8 91.0(2) . 2 ?
F7 P2 F8 89.3(2) 2 2 ?
F8 P2 F8 179.5(4) . 2 ?
F7 P2 F9B 167.7(5) . . ?
F7 P2 F9B 98.5(6) 2 . ?
F8 P2 F9B 99.0(6) . . ?
F8 P2 F9B 80.7(6) 2 . ?
F7 P2 F9B 98.5(6) . 2 ?
F7 P2 F9B 167.7(5) 2 2 ?
F8 P2 F9B 80.7(6) . 2 ?
F8 P2 F9B 99.0(6) 2 2 ?
F9B P2 F9B 74.1(12) . 2 ?
F7 P2 F9A 169.9(4) . . ?
F7 P2 F9A 82.5(6) 2 . ?
F8 P2 F9A 83.8(6) . . ?
F8 P2 F9A 96.0(6) 2 . ?
F9B P2 F9A 22.4(7) . . ?
F9B P2 F9A 87.6(5) 2 . ?
F7 P2 F9A 82.5(6) . 2 ?
F7 P2 F9A 169.9(4) 2 2 ?
F8 P2 F9A 96.0(6) . 2 ?
F8 P2 F9A 83.8(6) 2 2 ?
F9B P2 F9A 87.6(5) . 2 ?
F9B P2 F9A 22.4(7) 2 2 ?
F9A P2 F9A 105.5(11) . 2 ?
F9B F9A P2 78.6(4) . . ?
F9A F9B P2 79.0(4) . . ?
C2 N1 C6 118.6(4) . . ?
C2 N1 Co1 126.1(3) . . ?
C6 N1 Co1 115.3(3) . . ?
C7 N2 C11 118.6(3) . . ?
C7 N2 Co1 120.2(3) . . ?
C11 N2 Co1 120.5(3) . . ?
C16 N3 C12 117.9(4) . . ?
C16 N3 Co1 126.2(3) . . ?
C12 N3 Co1 115.9(3) . . ?
C17 N4 C21 118.8(4) . . ?
C17 N4 C22 119.3(4) . . ?
C21 N4 C22 121.9(4) . . ?
N1 C2 C3 122.4(4) . . ?
C2 C3 C4 118.9(4) . . ?
C5 C4 C3 119.6(4) . . ?
C4 C5 C6 119.2(4) . . ?
N1 C6 C5 121.3(4) . . ?
N1 C6 C7 113.5(4) . . ?
C5 C6 C7 125.2(4) . . ?
N2 C7 C8 121.7(4) . . ?
N2 C7 C6 112.3(3) . . ?
C8 C7 C6 126.0(4) . . ?
C7 C8 C9 121.0(4) . . ?
C10 C9 C8 116.3(4) . . ?
C10 C9 C19 122.7(4) . . ?
C8 C9 C19 121.0(4) . . ?
C11 C10 C9 120.6(4) . . ?
N2 C11 C10 121.7(4) . . ?
N2 C11 C12 111.8(3) . . ?
C10 C11 C12 126.5(4) . . ?
N3 C12 C13 121.6(4) . . ?
N3 C12 C11 113.5(4) . . ?
C13 C12 C11 124.9(4) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C14 C15 119.2(4) . . ?
C16 C15 C14 119.1(4) . . ?
N3 C16 C15 123.0(4) . . ?
N4 C17 C18 122.1(5) . . ?
C17 C18 C19 121.5(4) . . ?
C18 C19 C20 114.8(4) . . ?
C18 C19 C9 122.2(4) . . ?
C20 C19 C9 122.9(4) . . ?
C21 C20 C19 121.2(5) . . ?
N4 C21 C20 121.5(5) . . ?
N5 C23 C24 176.4(12) . . ?

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
F7 P2 F9A F9B -179.6(14) . . . . ?
F7 P2 F9A F9B 136(3) 2 . . . ?
F8 P2 F9A F9B -133(3) . . . . ?
F8 P2 F9A F9B 47(3) 2 . . . ?
F9B P2 F9A F9B -52(4) 2 . . . ?
F9A P2 F9A F9B -38(3) 2 . . . ?
F7 P2 F9B F9A 179.7(11) . . . . ?
F7 P2 F9B F9A -45(3) 2 . . . ?
F8 P2 F9B F9A 48(3) . . . . ?
F8 P2 F9B F9A -133(3) 2 . . . ?
F9B P2 F9B F9A 125(4) 2 . . . ?
F9A P2 F9B F9A 143(3) 2 . . . ?
C6 N1 C2 C3 -0.3(7) . . . . ?
Co1 N1 C2 C3 178.5(3) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C2 N1 C6 C5 0.4(6) . . . . ?
Co1 N1 C6 C5 -178.5(3) . . . . ?
C2 N1 C6 C7 -179.3(4) . . . . ?
Co1 N1 C6 C7 1.7(5) . . . . ?
C4 C5 C6 N1 0.1(7) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C11 N2 C7 C8 -1.3(6) . . . . ?
Co1 N2 C7 C8 -172.6(3) . . . . ?
C11 N2 C7 C6 178.4(4) . . . . ?
Co1 N2 C7 C6 7.1(5) . . . . ?
N1 C6 C7 N2 -5.4(5) . . . . ?
C5 C6 C7 N2 174.9(4) . . . . ?
N1 C6 C7 C8 174.3(4) . . . . ?
C5 C6 C7 C8 -5.4(7) . . . . ?
N2 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C8 C9 C19 -179.4(4) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C19 C9 C10 C11 179.1(4) . . . . ?
C7 N2 C11 C10 1.1(6) . . . . ?
Co1 N2 C11 C10 172.4(3) . . . . ?
C7 N2 C11 C12 -178.2(4) . . . . ?
Co1 N2 C11 C12 -7.0(5) . . . . ?
C9 C10 C11 N2 -0.6(7) . . . . ?
C9 C10 C11 C12 178.6(4) . . . . ?
C16 N3 C12 C13 1.6(6) . . . . ?
Co1 N3 C12 C13 -177.0(3) . . . . ?
C16 N3 C12 C11 -177.6(4) . . . . ?
Co1 N3 C12 C11 3.8(5) . . . . ?
N2 C11 C12 N3 1.6(5) . . . . ?
C10 C11 C12 N3 -177.7(4) . . . . ?
N2 C11 C12 C13 -177.5(4) . . . . ?
C10 C11 C12 C13 3.2(7) . . . . ?
N3 C12 C13 C14 -0.3(7) . . . . ?
C11 C12 C13 C14 178.7(5) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C12 N3 C16 C15 -1.6(7) . . . . ?
Co1 N3 C16 C15 176.9(4) . . . . ?
C14 C15 C16 N3 0.2(8) . . . . ?
C21 N4 C17 C18 1.1(8) . . . . ?
C22 N4 C17 C18 -176.9(5) . . . . ?
N4 C17 C18 C19 0.8(8) . . . . ?
C17 C18 C19 C20 -2.7(7) . . . . ?
C17 C18 C19 C9 177.6(4) . . . . ?
C10 C9 C19 C18 168.6(4) . . . . ?
C8 C9 C19 C18 -12.6(7) . . . . ?
C10 C9 C19 C20 -11.1(7) . . . . ?
C8 C9 C19 C20 167.7(4) . . . . ?
C18 C19 C20 C21 2.8(7) . . . . ?
C9 C19 C20 C21 -177.4(5) . . . . ?
C17 N4 C21 C20 -0.9(8) . . . . ?
C22 N4 C21 C20 177.1(5) . . . . ?
C19 C20 C21 N4 -1.2(9) . . . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.123


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, diisopropyl ether'
_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_im_n1_p076_P21c
_database_code_depnum_ccdc_archive 'CCDC 2023756'
loop_
_audit_author_name
_audit_author_address
'Tom Emge'
;Rutgers University
United States of America
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
C42 H34 N9 Co, 4(F6 P), C2 H3 N 
;
_chemical_formula_sum            'C44 H37 Co F24 N9 P4'
_chemical_formula_weight         1330.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9089(14)
_cell_length_b                   31.053(3)
_cell_length_c                   25.429(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.106(2)
_cell_angle_gamma                90
_cell_volume                     10193.5(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      30.76

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             5336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.85564
_exptl_absorpt_correction_T_max  0.95671
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   
; 
C42 H34 N9 Co, 4(F6 P), C2 H3 N 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131496
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31114
_reflns_number_gt                25426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31114
_refine_ls_number_parameters     1484
_refine_ls_number_restraints     2508
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.01338(2) 0.23608(2) 0.63270(2) 0.00983(6) Uani 1 1 d . U . . .
N1 N 0.01272(14) 0.17675(6) 0.63202(7) 0.0097(3) Uani 1 1 d . U . . .
N2 N 0.13197(15) 0.23661(6) 0.66281(8) 0.0132(4) Uani 1 1 d . U . . .
N3 N -0.15094(15) 0.21546(6) 0.60374(7) 0.0114(4) Uani 1 1 d . U . . .
N4 N 0.09756(16) -0.04620(6) 0.64809(8) 0.0143(4) Uani 1 1 d . U . . .
N5 N -0.03834(14) 0.29667(6) 0.63222(7) 0.0097(3) Uani 1 1 d . U . . .
N6 N 0.04355(15) 0.25202(6) 0.55734(8) 0.0133(4) Uani 1 1 d . U . . .
N7 N -0.08031(15) 0.24432(6) 0.70855(8) 0.0128(4) Uani 1 1 d . U . . .
N8 N -0.09352(17) 0.51994(6) 0.64157(8) 0.0177(4) Uani 1 1 d . U . . .
C1 C 0.10518(17) 0.16197(7) 0.64868(9) 0.0104(4) Uani 1 1 d . U . . .
C2 C 0.12591(17) 0.11816(7) 0.65004(9) 0.0115(4) Uani 1 1 d . U . . .
H2 H 0.190791 0.107993 0.662619 0.014 Uiso 1 1 calc R U . . .
C3 C 0.05027(17) 0.08900(7) 0.63270(8) 0.0105(4) Uani 1 1 d . U . . .
C4 C -0.04383(17) 0.10552(7) 0.61380(9) 0.0116(4) Uani 1 1 d . U . . .
H4 H -0.095562 0.086649 0.600517 0.014 Uiso 1 1 calc R U . . .
C5 C -0.06073(17) 0.14963(7) 0.61465(9) 0.0110(4) Uani 1 1 d . U . . .
C6 C 0.17571(17) 0.19670(7) 0.66537(9) 0.0115(4) Uani 1 1 d . U . . .
C7 C 0.27652(18) 0.19047(8) 0.68230(10) 0.0166(5) Uani 1 1 d . U . . .
H7 H 0.305789 0.162404 0.683126 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3342(2) 0.22600(8) 0.69807(11) 0.0213(5) Uani 1 1 d . U . . .
H8 H 0.403653 0.222538 0.709772 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2894(2) 0.26651(8) 0.69654(11) 0.0217(5) Uani 1 1 d . U . . .
H9 H 0.327408 0.291110 0.707625 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1887(2) 0.27067(8) 0.67864(10) 0.0177(5) Uani 1 1 d . U . . .
H10 H 0.158370 0.298529 0.677465 0.021 Uiso 1 1 calc R U . . .
C11 C -0.15708(17) 0.17187(7) 0.59941(8) 0.0102(4) Uani 1 1 d . U . . .
C12 C -0.24652(18) 0.15126(7) 0.58305(9) 0.0133(4) Uani 1 1 d . U . . .
H12 H -0.248697 0.120750 0.580557 0.016 Uiso 1 1 calc R U . . .
C13 C -0.33308(18) 0.17572(8) 0.57031(10) 0.0169(5) Uani 1 1 d . U . . .
H13 H -0.395358 0.162294 0.558969 0.020 Uiso 1 1 calc R U . . .
C14 C -0.32666(19) 0.22008(8) 0.57451(10) 0.0183(5) Uani 1 1 d . U . . .
H14 H -0.384723 0.237523 0.565915 0.022 Uiso 1 1 calc R U . . .
C15 C -0.23499(19) 0.23892(8) 0.59132(10) 0.0159(5) Uani 1 1 d . U . . .
H15 H -0.231503 0.269388 0.594157 0.019 Uiso 1 1 calc R U . . .
C16 C 0.17704(19) -0.01918(8) 0.65579(10) 0.0161(5) Uani 1 1 d . U . . .
H16 H 0.242962 -0.030344 0.665328 0.019 Uiso 1 1 calc R U . . .
C17 C 0.16428(18) 0.02473(7) 0.65003(9) 0.0146(4) Uani 1 1 d . U . . .
H17 H 0.221529 0.043490 0.655202 0.017 Uiso 1 1 calc R U . . .
C18 C 0.06765(17) 0.04163(7) 0.63665(8) 0.0107(4) Uani 1 1 d . U . . .
C19 C -0.01327(19) 0.01240(7) 0.62865(10) 0.0153(4) Uani 1 1 d . U . . .
H19 H -0.080015 0.022542 0.618867 0.018 Uiso 1 1 calc R U . . .
C20 C 0.00369(18) -0.03090(7) 0.63493(9) 0.0154(4) Uani 1 1 d . U . . .
H20 H -0.052048 -0.050454 0.629878 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1120(2) -0.09337(7) 0.65266(11) 0.0207(5) Uani 1 1 d . U . . .
H21A H 0.083981 -0.107524 0.621257 0.031 Uiso 1 1 calc R U . . .
H21B H 0.075551 -0.103916 0.683883 0.031 Uiso 1 1 calc R U . . .
H21C H 0.186024 -0.099893 0.655855 0.031 Uiso 1 1 calc R U . . .
C22 C -0.00580(17) 0.32041(7) 0.59087(8) 0.0105(4) Uani 1 1 d . U . . .
C23 C -0.01869(17) 0.36471(7) 0.59062(9) 0.0113(4) Uani 1 1 d . U . . .
H23 H 0.007156 0.381445 0.562253 0.014 Uiso 1 1 calc R U . . .
C24 C -0.06961(17) 0.38440(7) 0.63210(9) 0.0122(4) Uani 1 1 d . U . . .
C25 C -0.10595(17) 0.35932(7) 0.67373(9) 0.0119(4) Uani 1 1 d . U . . .
H25 H -0.143756 0.372083 0.701701 0.014 Uiso 1 1 calc R U . . .
C26 C -0.08591(17) 0.31547(7) 0.67353(9) 0.0103(4) Uani 1 1 d . U . . .
C27 C 0.04044(17) 0.29508(7) 0.54789(9) 0.0115(4) Uani 1 1 d . U . . .
C28 C 0.0760(2) 0.31276(8) 0.50131(10) 0.0188(5) Uani 1 1 d . U . . .
H28 H 0.075783 0.343055 0.496109 0.023 Uiso 1 1 calc R U . . .
C29 C 0.1121(2) 0.28509(9) 0.46215(10) 0.0264(6) Uani 1 1 d . U . . .
H29 H 0.135089 0.296262 0.429417 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1140(2) 0.24135(9) 0.47151(11) 0.0256(6) Uani 1 1 d . U . . .
H30 H 0.138393 0.221987 0.445405 0.031 Uiso 1 1 calc R U . . .
C31 C 0.07977(19) 0.22618(8) 0.51957(10) 0.0192(5) Uani 1 1 d . U . . .
H31 H 0.082098 0.196057 0.526015 0.023 Uiso 1 1 calc R U . . .
C32 C -0.10916(17) 0.28563(7) 0.71749(9) 0.0108(4) Uani 1 1 d . U . . .
C33 C -0.15273(18) 0.29862(7) 0.76446(9) 0.0140(4) Uani 1 1 d . U . . .
H33 H -0.172617 0.327757 0.769734 0.017 Uiso 1 1 calc R U . . .
C34 C -0.16686(19) 0.26812(8) 0.80387(10) 0.0187(5) Uani 1 1 d . U . . .
H34 H -0.196450 0.276239 0.836576 0.022 Uiso 1 1 calc R U . . .
C35 C -0.13750(19) 0.22586(8) 0.79509(10) 0.0190(5) Uani 1 1 d . U . . .
H35 H -0.146169 0.204616 0.821598 0.023 Uiso 1 1 calc R U . . .
C36 C -0.09527(18) 0.21527(8) 0.74684(10) 0.0166(5) Uani 1 1 d . U . . .
H36 H -0.076040 0.186195 0.740549 0.020 Uiso 1 1 calc R U . . .
C37 C -0.0062(2) 0.50167(8) 0.62395(11) 0.0224(5) Uani 1 1 d . U . . .
H37 H 0.050820 0.519360 0.614391 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0021(2) 0.45785(8) 0.61955(10) 0.0192(5) Uani 1 1 d . U . . .
H38 H 0.064207 0.445268 0.606715 0.023 Uiso 1 1 calc R U . . .
C39 C -0.08086(18) 0.43184(7) 0.63398(9) 0.0130(4) Uani 1 1 d . U . . .
C40 C -0.1713(2) 0.45157(8) 0.65169(10) 0.0171(5) Uani 1 1 d . U . . .
H40 H -0.229461 0.434628 0.661450 0.021 Uiso 1 1 calc R U . . .
C41 C -0.1757(2) 0.49566(8) 0.65490(10) 0.0182(5) Uani 1 1 d . U . . .
H41 H -0.237487 0.509183 0.666667 0.022 Uiso 1 1 calc R U . . .
C42 C -0.0995(2) 0.56754(8) 0.64644(12) 0.0259(6) Uani 1 1 d . U . . .
H42A H -0.144427 0.575096 0.676072 0.039 Uiso 1 1 calc R U . . .
H42B H -0.128084 0.579724 0.613959 0.039 Uiso 1 1 calc R U . . .
H42C H -0.029977 0.579212 0.652521 0.039 Uiso 1 1 calc R U . . .
Co2 Co 0.48509(2) 0.26490(2) 0.38909(2) 0.00862(6) Uani 1 1 d . U . . .
N9 N 0.46333(14) 0.20361(6) 0.38982(7) 0.0093(3) Uani 1 1 d . U . . .
N10 N 0.33388(15) 0.26087(6) 0.35358(7) 0.0118(4) Uani 1 1 d . U . . .
N11 N 0.63054(15) 0.24271(6) 0.42160(7) 0.0106(3) Uani 1 1 d . U . . .
N12 N 0.41229(15) -0.01981(6) 0.36811(8) 0.0123(4) Uani 1 1 d . U . . .
N13 N 0.50420(14) 0.32419(6) 0.38783(7) 0.0092(3) Uani 1 1 d . U . . .
N14 N 0.42189(15) 0.27949(6) 0.45837(8) 0.0117(4) Uani 1 1 d . U . . .
N15 N 0.55125(15) 0.26938(6) 0.31826(7) 0.0109(4) Uani 1 1 d . U . . .
N16 N 0.57649(17) 0.54669(6) 0.36730(8) 0.0165(4) Uani 1 1 d . U . . .
C43 C 0.37289(16) 0.18726(7) 0.37237(8) 0.0095(4) Uani 1 1 d . U . . .
C44 C 0.35565(17) 0.14326(7) 0.37052(9) 0.0117(4) Uani 1 1 d . U . . .
H44 H 0.291446 0.132177 0.358205 0.014 Uiso 1 1 calc R U . . .
C45 C 0.43432(17) 0.11543(7) 0.38710(9) 0.0105(4) Uani 1 1 d . U . . .
C46 C 0.52673(17) 0.13281(7) 0.40558(8) 0.0100(4) Uani 1 1 d . U . . .
H46 H 0.580601 0.114415 0.417598 0.012 Uiso 1 1 calc R U . . .
C47 C 0.53986(16) 0.17712(7) 0.40637(8) 0.0093(4) Uani 1 1 d . U . . .
C48 C 0.29765(17) 0.21994(7) 0.35349(8) 0.0103(4) Uani 1 1 d . U . . .
C49 C 0.19839(18) 0.20989(8) 0.33593(10) 0.0155(4) Uani 1 1 d . U . . .
H49 H 0.173811 0.181059 0.336739 0.019 Uiso 1 1 calc R U . . .
C50 C 0.13587(19) 0.24312(8) 0.31714(11) 0.0201(5) Uani 1 1 d . U . . .
H50 H 0.067768 0.237155 0.304931 0.024 Uiso 1 1 calc R U . . .
C51 C 0.1735(2) 0.28476(8) 0.31637(10) 0.0195(5) Uani 1 1 d . U . . .
H51 H 0.132068 0.307729 0.303373 0.023 Uiso 1 1 calc R U . . .
C52 C 0.27335(19) 0.29239(8) 0.33504(9) 0.0157(5) Uani 1 1 d . U . . .
H52 H 0.299392 0.321002 0.334590 0.019 Uiso 1 1 calc R U . . .
C53 C 0.63607(17) 0.19915(7) 0.42306(8) 0.0102(4) Uani 1 1 d . U . . .
C54 C 0.72547(18) 0.17738(7) 0.43774(9) 0.0135(4) Uani 1 1 d . U . . .
H54 H 0.726940 0.146796 0.438437 0.016 Uiso 1 1 calc R U . . .
C55 C 0.81266(18) 0.20104(8) 0.45138(10) 0.0166(5) Uani 1 1 d . U . . .
H55 H 0.874946 0.186926 0.461377 0.020 Uiso 1 1 calc R U . . .
C56 C 0.80738(19) 0.24565(8) 0.45019(10) 0.0167(5) Uani 1 1 d . U . . .
H56 H 0.865953 0.262573 0.459433 0.020 Uiso 1 1 calc R U . . .
C57 C 0.71546(18) 0.26511(7) 0.43532(9) 0.0139(4) Uani 1 1 d . U . . .
H57 H 0.712229 0.295665 0.434783 0.017 Uiso 1 1 calc R U . . .
C58 C 0.3650(2) 0.00643(7) 0.33335(10) 0.0174(5) Uani 1 1 d . U . . .
H58 H 0.328431 -0.005494 0.304350 0.021 Uiso 1 1 calc R U . . .
C59 C 0.36942(19) 0.05039(7) 0.33964(10) 0.0157(5) Uani 1 1 d . U . . .
H59 H 0.335837 0.068728 0.315048 0.019 Uiso 1 1 calc R U . . .
C60 C 0.42314(17) 0.06805(7) 0.38209(9) 0.0111(4) Uani 1 1 d . U . . .
C61 C 0.46971(19) 0.04003(7) 0.41773(9) 0.0142(4) Uani 1 1 d . U . . .
H61 H 0.505617 0.051085 0.447448 0.017 Uiso 1 1 calc R U . . .
C62 C 0.46355(19) -0.00364(7) 0.40978(9) 0.0159(5) Uani 1 1 d . U . . .
H62 H 0.495907 -0.022667 0.434011 0.019 Uiso 1 1 calc R U . . .
C63 C 0.4085(2) -0.06696(7) 0.35958(10) 0.0191(5) Uani 1 1 d . U . . .
H63A H 0.423711 -0.081831 0.392698 0.029 Uiso 1 1 calc R U . . .
H63B H 0.460010 -0.075102 0.333120 0.029 Uiso 1 1 calc R U . . .
H63C H 0.339264 -0.075156 0.347270 0.029 Uiso 1 1 calc R U . . .
C64 C 0.46753(17) 0.34879(7) 0.42747(8) 0.0095(4) Uani 1 1 d . U . . .
C65 C 0.48012(17) 0.39314(7) 0.42711(9) 0.0106(4) Uani 1 1 d . U . . .
H65 H 0.452046 0.410396 0.454445 0.013 Uiso 1 1 calc R U . . .
C66 C 0.53497(17) 0.41191(7) 0.38570(9) 0.0104(4) Uani 1 1 d . U . . .
C67 C 0.57274(17) 0.38602(7) 0.34518(9) 0.0111(4) Uani 1 1 d . U . . .
H67 H 0.610820 0.398353 0.317020 0.013 Uiso 1 1 calc R U . . .
C68 C 0.55403(17) 0.34222(7) 0.34656(9) 0.0101(4) Uani 1 1 d . U . . .
C69 C 0.41753(17) 0.32249(7) 0.46834(9) 0.0105(4) Uani 1 1 d . U . . .
C70 C 0.37195(19) 0.33875(7) 0.51357(9) 0.0161(5) Uani 1 1 d . U . . .
H70 H 0.367288 0.368935 0.519170 0.019 Uiso 1 1 calc R U . . .
C71 C 0.3333(2) 0.31002(8) 0.55046(10) 0.0201(5) Uani 1 1 d . U . . .
H71 H 0.302845 0.320362 0.581995 0.024 Uiso 1 1 calc R U . . .
C72 C 0.3395(2) 0.26628(8) 0.54102(10) 0.0211(5) Uani 1 1 d . U . . .
H72 H 0.314019 0.246208 0.566033 0.025 Uiso 1 1 calc R U . . .
C73 C 0.38368(19) 0.25217(8) 0.49439(9) 0.0162(5) Uani 1 1 d . U . . .
H73 H 0.386991 0.222108 0.487701 0.019 Uiso 1 1 calc R U . . .
C74 C 0.57838(17) 0.31040(7) 0.30536(9) 0.0104(4) Uani 1 1 d . U . . .
C75 C 0.62036(18) 0.32075(7) 0.25684(9) 0.0139(4) Uani 1 1 d . U . . .
H75 H 0.638126 0.349668 0.248676 0.017 Uiso 1 1 calc R U . . .
C76 C 0.63602(19) 0.28807(8) 0.22035(9) 0.0167(5) Uani 1 1 d . U . . .
H76 H 0.664913 0.294380 0.186895 0.020 Uiso 1 1 calc R U . . .
C77 C 0.60904(19) 0.24619(8) 0.23329(10) 0.0163(5) Uani 1 1 d . U . . .
H77 H 0.619126 0.223417 0.208881 0.020 Uiso 1 1 calc R U . . .
C78 C 0.56702(18) 0.23809(7) 0.28253(9) 0.0135(4) Uani 1 1 d . U . . .
H78 H 0.548685 0.209362 0.291343 0.016 Uiso 1 1 calc R U . . .
C79 C 0.4907(2) 0.53205(8) 0.39160(10) 0.0180(5) Uani 1 1 d . U . . .
H79 H 0.439922 0.551919 0.403438 0.022 Uiso 1 1 calc R U . . .
C80 C 0.47596(19) 0.48854(7) 0.39948(9) 0.0149(4) Uani 1 1 d . U . . .
H80 H 0.415434 0.478568 0.416844 0.018 Uiso 1 1 calc R U . . .
C81 C 0.54985(18) 0.45927(7) 0.38197(9) 0.0118(4) Uani 1 1 d . U . . .
C82 C 0.63933(19) 0.47574(7) 0.35836(10) 0.0164(5) Uani 1 1 d . U . . .
H82 H 0.692378 0.456696 0.347027 0.020 Uiso 1 1 calc R U . . .
C83 C 0.6507(2) 0.51939(8) 0.35153(10) 0.0182(5) Uani 1 1 d . U . . .
H83 H 0.711622 0.530319 0.335478 0.022 Uiso 1 1 calc R U . . .
C84 C 0.5916(2) 0.59351(8) 0.35818(11) 0.0238(6) Uani 1 1 d . U . . .
H84A H 0.608533 0.598465 0.321119 0.036 Uiso 1 1 calc R U . . .
H84B H 0.648416 0.603987 0.380362 0.036 Uiso 1 1 calc R U . . .
H84C H 0.527801 0.608983 0.367044 0.036 Uiso 1 1 calc R U . . .
P1 P 0.14694(5) 0.10591(2) 0.24542(3) 0.01662(12) Uani 1 1 d . U . . .
P2 P 0.36033(5) 0.12481(2) 0.54338(3) 0.01566(12) Uani 1 1 d . U . . .
P3 P 0.35539(6) 0.42013(3) 0.25749(3) 0.02792(17) Uani 1 1 d . U . . .
P4 P 0.21710(6) 0.45087(3) 0.50487(3) 0.02570(15) Uani 1 1 d . U . . .
F1 F 0.21282(14) 0.06254(6) 0.23991(7) 0.0331(4) Uani 1 1 d . U . . .
F2 F 0.14922(14) 0.11214(6) 0.18289(6) 0.0346(4) Uani 1 1 d . U . . .
F3 F 0.25276(12) 0.13293(6) 0.25046(6) 0.0286(4) Uani 1 1 d . U . . .
F4 F 0.08203(13) 0.14971(5) 0.25134(7) 0.0278(4) Uani 1 1 d . U . . .
F5 F 0.14584(12) 0.10033(5) 0.30846(6) 0.0206(3) Uani 1 1 d . U . . .
F6 F 0.04168(12) 0.07923(5) 0.24119(6) 0.0261(3) Uani 1 1 d . U . . .
F7 F 0.44583(13) 0.08804(5) 0.53545(7) 0.0298(4) Uani 1 1 d . U . . .
F8 F 0.30889(13) 0.11181(7) 0.48885(7) 0.0375(4) Uani 1 1 d . U . . .
F9 F 0.43585(13) 0.15794(5) 0.51332(7) 0.0295(4) Uani 1 1 d . U . . .
F10 F 0.27654(15) 0.16224(6) 0.55142(8) 0.0433(5) Uani 1 1 d . U . . .
F11 F 0.41394(14) 0.13803(6) 0.59777(7) 0.0351(4) Uani 1 1 d . U . . .
F12 F 0.28751(14) 0.09165(6) 0.57368(7) 0.0335(4) Uani 1 1 d . U . . .
F13 F 0.40478(15) 0.37299(6) 0.26288(7) 0.0378(4) Uani 1 1 d . U . . .
F14 F 0.36053(13) 0.41590(6) 0.19467(6) 0.0300(4) Uani 1 1 d . U . . .
F15 F 0.46792(14) 0.44084(6) 0.25907(7) 0.0373(4) Uani 1 1 d . U . . .
F16 F 0.30402(18) 0.46660(7) 0.25202(8) 0.0559(7) Uani 1 1 d . U . . .
F17 F 0.34832(14) 0.42391(7) 0.32029(7) 0.0434(5) Uani 1 1 d . U . . .
F18 F 0.24198(14) 0.39849(9) 0.25617(7) 0.0520(6) Uani 1 1 d . U . . .
F19 F 0.23801(16) 0.41402(8) 0.46160(8) 0.0555(6) Uani 1 1 d . U . . .
F20 F 0.33827(13) 0.45101(6) 0.51775(7) 0.0327(4) Uani 1 1 d . U . . .
F21 F 0.2307(2) 0.48639(8) 0.46147(9) 0.0638(7) Uani 1 1 d . U . . .
F22 F 0.19622(14) 0.48597(5) 0.54914(7) 0.0347(4) Uani 1 1 d . U . . .
F23 F 0.09562(15) 0.44783(9) 0.49315(9) 0.0611(7) Uani 1 1 d . U . . .
F24 F 0.20247(16) 0.41360(6) 0.54844(8) 0.0432(5) Uani 1 1 d . U . . .
P5 P 0.61999(5) 0.10504(2) 0.26120(3) 0.01717(12) Uani 1 1 d . U . . .
P6 P 0.75750(5) 0.04822(2) 0.49062(2) 0.01457(12) Uani 1 1 d . U . . .
P7 P 0.83626(5) 0.41527(2) 0.25223(3) 0.01935(13) Uani 1 1 d . U . . .
P8 P 0.67385(6) 0.35533(2) 0.54515(3) 0.02356(15) Uani 1 1 d . U . . .
F25 F 0.58445(14) 0.07085(6) 0.21809(7) 0.0366(4) Uani 1 1 d . U . . .
F26 F 0.73825(12) 0.08889(5) 0.25456(6) 0.0239(3) Uani 1 1 d . U . . .
F27 F 0.63914(15) 0.14020(6) 0.21648(7) 0.0363(4) Uani 1 1 d . U . . .
F28 F 0.65868(13) 0.13940(5) 0.30457(6) 0.0280(4) Uani 1 1 d . U . . .
F29 F 0.50387(13) 0.12158(6) 0.26847(7) 0.0343(4) Uani 1 1 d . U . . .
F30 F 0.60410(12) 0.07039(5) 0.30694(7) 0.0285(4) Uani 1 1 d . U . . .
F31 F 0.85237(12) 0.02054(5) 0.46882(6) 0.0262(3) Uani 1 1 d . U . . .
F32 F 0.72768(13) 0.06261(5) 0.43178(6) 0.0255(3) Uani 1 1 d . U . . .
F33 F 0.83269(12) 0.08949(5) 0.49520(7) 0.0270(4) Uani 1 1 d . U . . .
F34 F 0.66299(11) 0.07683(5) 0.51240(6) 0.0245(3) Uani 1 1 d . U . . .
F35 F 0.78694(13) 0.03524(6) 0.55011(6) 0.0295(4) Uani 1 1 d . U . . .
F36 F 0.68353(13) 0.00756(5) 0.48633(7) 0.0295(4) Uani 1 1 d . U . . .
F37 F 0.80480(13) 0.38030(5) 0.20839(6) 0.0286(4) Uani 1 1 d . U . . .
F38 F 0.95310(13) 0.39882(7) 0.24937(8) 0.0435(5) Uani 1 1 d . U . . .
F39 F 0.85690(16) 0.44959(6) 0.20689(8) 0.0435(5) Uani 1 1 d . U . . .
F40 F 0.86541(15) 0.44939(6) 0.29669(8) 0.0429(5) Uani 1 1 d . U . . .
F41 F 0.71729(12) 0.43096(5) 0.25457(6) 0.0238(3) Uani 1 1 d . U . . .
F42 F 0.81104(14) 0.38043(6) 0.29702(7) 0.0338(4) Uani 1 1 d . U . . .
F43 F 0.78265(13) 0.33168(5) 0.53612(7) 0.0323(4) Uani 1 1 d . U . . .
F44 F 0.67171(14) 0.36801(6) 0.48421(7) 0.0370(4) Uani 1 1 d . U . . .
F45 F 0.73298(17) 0.39909(6) 0.55850(10) 0.0545(6) Uani 1 1 d . U . . .
F46 F 0.56495(15) 0.37944(6) 0.55253(9) 0.0477(5) Uani 1 1 d . U . . .
F47 F 0.6763(2) 0.34132(8) 0.60513(8) 0.0594(6) Uani 1 1 d . U . . .
F48 F 0.61422(13) 0.31164(5) 0.53131(7) 0.0313(4) Uani 1 1 d . U . . .
N17 N 0.0634(3) 0.13908(9) 0.43774(13) 0.0482(8) Uani 1 1 d . U . . .
C85 C 0.0794(2) 0.10814(9) 0.46037(12) 0.0292(6) Uani 1 1 d . U . . .
C86 C 0.0980(2) 0.06829(10) 0.48889(12) 0.0306(6) Uani 1 1 d . U . . .
H86A H 0.127411 0.074897 0.523511 0.046 Uiso 1 1 calc R U . . .
H86B H 0.146575 0.050323 0.469073 0.046 Uiso 1 1 calc R U . . .
H86C H 0.032413 0.052796 0.493314 0.046 Uiso 1 1 calc R U . . .
N18 N 0.9143(4) 0.34238(13) 0.40547(15) 0.0695(12) Uani 1 1 d . U . . .
C87 C 0.8924(3) 0.37325(14) 0.42440(19) 0.0557(11) Uani 1 1 d . U . . .
C88 C 0.8678(4) 0.41386(15) 0.4510(2) 0.0848(18) Uani 1 1 d . U . . .
H88A H 0.822761 0.431284 0.428384 0.127 Uiso 1 1 calc R U . . .
H88B H 0.931975 0.429672 0.458202 0.127 Uiso 1 1 calc R U . . .
H88C H 0.832217 0.407755 0.484179 0.127 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 1.8730(18) . ?
Co1 N5 1.9090(18) . ?
Co1 N3 2.0250(19) . ?
Co1 N2 2.025(2) . ?
Co1 N6 2.113(2) . ?
Co1 N7 2.130(2) . ?
N1 C5 1.342(3) . ?
N1 C1 1.346(3) . ?
N2 C10 1.347(3) . ?
N2 C6 1.364(3) . ?
N3 C15 1.344(3) . ?
N3 C11 1.360(3) . ?
N4 C16 1.340(3) . ?
N4 C20 1.343(3) . ?
N4 C21 1.481(3) . ?
N5 C26 1.350(3) . ?
N5 C22 1.352(3) . ?
N6 C31 1.337(3) . ?
N6 C27 1.359(3) . ?
N7 C36 1.342(3) . ?
N7 C32 1.355(3) . ?
N8 C37 1.340(3) . ?
N8 C41 1.346(3) . ?
N8 C42 1.486(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.473(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 C18 1.491(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.474(3) . ?
C6 C7 1.384(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C19 C20 1.372(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.386(3) . ?
C22 C27 1.474(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(3) . ?
C24 C39 1.481(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C32 1.483(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.370(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C40 C41 1.373(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Co2 N13 1.8580(18) . ?
Co2 N9 1.9239(18) . ?
Co2 N14 1.9948(19) . ?
Co2 N15 1.9997(19) . ?
Co2 N10 2.153(2) . ?
Co2 N11 2.1629(19) . ?
N9 C43 1.348(3) . ?
N9 C47 1.352(3) . ?
N10 C52 1.338(3) . ?
N10 C48 1.354(3) . ?
N11 C57 1.344(3) . ?
N11 C53 1.355(3) . ?
N12 C62 1.345(3) . ?
N12 C58 1.348(3) . ?
N12 C63 1.481(3) . ?
N13 C64 1.351(3) . ?
N13 C68 1.353(3) . ?
N14 C73 1.343(3) . ?
N14 C69 1.360(3) . ?
N15 C78 1.346(3) . ?
N15 C74 1.361(3) . ?
N16 C83 1.341(3) . ?
N16 C79 1.348(3) . ?
N16 C84 1.485(3) . ?
C43 C44 1.385(3) . ?
C43 C48 1.484(3) . ?
C44 C45 1.398(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(3) . ?
C45 C60 1.484(3) . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 C53 1.479(3) . ?
C48 C49 1.392(3) . ?
C49 C50 1.394(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.388(3) . ?
C54 C55 1.388(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.384(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.376(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.392(3) . ?
C61 C62 1.373(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.387(3) . ?
C64 C69 1.472(3) . ?
C65 C66 1.397(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(3) . ?
C66 C81 1.486(3) . ?
C67 C68 1.382(3) . ?
C67 H67 0.9500 . ?
C68 C74 1.474(3) . ?
C69 C70 1.388(3) . ?
C70 C71 1.388(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(3) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.386(3) . ?
C75 C76 1.390(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.379(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.391(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.400(3) . ?
C82 C83 1.374(3) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
P1 F6 1.5949(16) . ?
P1 F1 1.5990(17) . ?
P1 F2 1.6020(18) . ?
P1 F4 1.6049(17) . ?
P1 F3 1.6081(17) . ?
P1 F5 1.6126(16) . ?
P2 F8 1.5883(18) . ?
P2 F12 1.5940(17) . ?
P2 F11 1.5992(18) . ?
P2 F10 1.6010(18) . ?
P2 F7 1.6012(17) . ?
P2 F9 1.6110(17) . ?
P3 F15 1.589(2) . ?
P3 F16 1.594(2) . ?
P3 F13 1.602(2) . ?
P3 F17 1.6041(19) . ?
P3 F14 1.6043(18) . ?
P3 F18 1.611(2) . ?
P4 F21 1.570(2) . ?
P4 F22 1.5904(18) . ?
P4 F20 1.5975(18) . ?
P4 F23 1.599(2) . ?
P4 F19 1.611(2) . ?
P4 F24 1.614(2) . ?
P5 F25 1.5930(18) . ?
P5 F29 1.5957(17) . ?
P5 F27 1.5958(17) . ?
P5 F30 1.5981(17) . ?
P5 F28 1.6132(17) . ?
P5 F26 1.6160(16) . ?
P6 F36 1.5867(17) . ?
P6 F31 1.5964(16) . ?
P6 F32 1.6076(16) . ?
P6 F34 1.6082(16) . ?
P6 F35 1.6102(16) . ?
P6 F33 1.6115(17) . ?
P7 F39 1.5927(19) . ?
P7 F38 1.5942(19) . ?
P7 F40 1.5942(18) . ?
P7 F42 1.6047(18) . ?
P7 F37 1.6080(17) . ?
P7 F41 1.6124(16) . ?
P8 F47 1.586(2) . ?
P8 F45 1.595(2) . ?
P8 F48 1.5985(18) . ?
P8 F44 1.599(2) . ?
P8 F43 1.6017(18) . ?
P8 F46 1.604(2) . ?
N17 C85 1.139(4) . ?
C85 C86 1.454(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
N18 C87 1.110(6) . ?
C87 C88 1.466(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 178.90(8) . . ?
N1 Co1 N3 80.98(8) . . ?
N5 Co1 N3 99.29(8) . . ?
N1 Co1 N2 81.08(8) . . ?
N5 Co1 N2 98.66(8) . . ?
N3 Co1 N2 162.03(8) . . ?
N1 Co1 N6 99.16(8) . . ?
N5 Co1 N6 79.76(8) . . ?
N3 Co1 N6 92.90(8) . . ?
N2 Co1 N6 91.00(8) . . ?
N1 Co1 N7 101.53(8) . . ?
N5 Co1 N7 79.54(8) . . ?
N3 Co1 N7 90.59(7) . . ?
N2 Co1 N7 91.93(8) . . ?
N6 Co1 N7 159.31(8) . . ?
C5 N1 C1 120.99(19) . . ?
C5 N1 Co1 119.56(15) . . ?
C1 N1 Co1 119.46(15) . . ?
C10 N2 C6 118.3(2) . . ?
C10 N2 Co1 128.45(17) . . ?
C6 N2 Co1 113.20(15) . . ?
C15 N3 C11 118.3(2) . . ?
C15 N3 Co1 128.39(16) . . ?
C11 N3 Co1 113.27(15) . . ?
C16 N4 C20 120.3(2) . . ?
C16 N4 C21 120.8(2) . . ?
C20 N4 C21 118.9(2) . . ?
C26 N5 C22 120.77(19) . . ?
C26 N5 Co1 119.89(15) . . ?
C22 N5 Co1 119.33(15) . . ?
C31 N6 C27 118.3(2) . . ?
C31 N6 Co1 129.33(17) . . ?
C27 N6 Co1 112.37(14) . . ?
C36 N7 C32 118.3(2) . . ?
C36 N7 Co1 129.45(16) . . ?
C32 N7 Co1 112.19(15) . . ?
C37 N8 C41 120.8(2) . . ?
C37 N8 C42 119.5(2) . . ?
C41 N8 C42 119.7(2) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C6 112.83(19) . . ?
C2 C1 C6 126.3(2) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C18 120.7(2) . . ?
C4 C3 C18 120.9(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C11 112.81(19) . . ?
C4 C5 C11 126.3(2) . . ?
N2 C6 C7 122.1(2) . . ?
N2 C6 C1 113.33(19) . . ?
C7 C6 C1 124.6(2) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.4(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 122.2(2) . . ?
N3 C11 C5 113.33(19) . . ?
C12 C11 C5 124.4(2) . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 122.1(2) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N4 C16 C17 120.8(2) . . ?
N4 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C3 121.5(2) . . ?
C19 C18 C3 121.2(2) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N4 C20 C19 121.3(2) . . ?
N4 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 120.5(2) . . ?
N5 C22 C27 114.37(19) . . ?
C23 C22 C27 125.1(2) . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 C39 120.7(2) . . ?
C25 C24 C39 119.8(2) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
N5 C26 C25 120.9(2) . . ?
N5 C26 C32 114.13(19) . . ?
C25 C26 C32 125.0(2) . . ?
N6 C27 C28 122.1(2) . . ?
N6 C27 C22 113.95(19) . . ?
C28 C27 C22 123.9(2) . . ?
C27 C28 C29 118.5(2) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N6 C31 C30 122.9(2) . . ?
N6 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
N7 C32 C33 122.3(2) . . ?
N7 C32 C26 114.15(19) . . ?
C33 C32 C26 123.5(2) . . ?
C32 C33 C34 118.6(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 118.5(2) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
N7 C36 C35 122.8(2) . . ?
N7 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N8 C37 C38 120.9(2) . . ?
N8 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 119.7(2) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 118.4(2) . . ?
C38 C39 C24 119.6(2) . . ?
C40 C39 C24 122.0(2) . . ?
C41 C40 C39 119.5(2) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
N8 C41 C40 120.7(2) . . ?
N8 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N13 Co2 N9 179.12(8) . . ?
N13 Co2 N14 81.06(8) . . ?
N9 Co2 N14 98.99(8) . . ?
N13 Co2 N15 81.86(8) . . ?
N9 Co2 N15 98.06(8) . . ?
N14 Co2 N15 162.87(8) . . ?
N13 Co2 N10 99.82(7) . . ?
N9 Co2 N10 79.30(7) . . ?
N14 Co2 N10 90.67(8) . . ?
N15 Co2 N10 90.84(8) . . ?
N13 Co2 N11 101.96(7) . . ?
N9 Co2 N11 78.92(7) . . ?
N14 Co2 N11 95.23(8) . . ?
N15 Co2 N11 89.68(7) . . ?
N10 Co2 N11 158.06(7) . . ?
C43 N9 C47 120.36(18) . . ?
C43 N9 Co2 119.73(15) . . ?
C47 N9 Co2 119.88(15) . . ?
C52 N10 C48 119.0(2) . . ?
C52 N10 Co2 129.33(16) . . ?
C48 N10 Co2 111.60(14) . . ?
C57 N11 C53 117.82(19) . . ?
C57 N11 Co2 129.90(15) . . ?
C53 N11 Co2 111.97(14) . . ?
C62 N12 C58 120.82(19) . . ?
C62 N12 C63 120.0(2) . . ?
C58 N12 C63 119.1(2) . . ?
C64 N13 C68 120.82(18) . . ?
C64 N13 Co2 120.05(15) . . ?
C68 N13 Co2 119.13(15) . . ?
C73 N14 C69 118.5(2) . . ?
C73 N14 Co2 127.60(16) . . ?
C69 N14 Co2 113.88(15) . . ?
C78 N15 C74 118.3(2) . . ?
C78 N15 Co2 128.55(16) . . ?
C74 N15 Co2 113.12(14) . . ?
C83 N16 C79 120.7(2) . . ?
C83 N16 C84 118.6(2) . . ?
C79 N16 C84 120.7(2) . . ?
N9 C43 C44 121.5(2) . . ?
N9 C43 C48 114.53(18) . . ?
C44 C43 C48 123.96(19) . . ?
C43 C44 C45 118.9(2) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 118.97(19) . . ?
C46 C45 C60 119.82(19) . . ?
C44 C45 C60 121.1(2) . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N9 C47 C46 120.7(2) . . ?
N9 C47 C53 114.86(18) . . ?
C46 C47 C53 124.45(19) . . ?
N10 C48 C49 121.9(2) . . ?
N10 C48 C43 114.55(19) . . ?
C49 C48 C43 123.5(2) . . ?
C48 C49 C50 118.4(2) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 118.6(2) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
N10 C52 C51 122.4(2) . . ?
N10 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
N11 C53 C54 122.5(2) . . ?
N11 C53 C47 114.19(19) . . ?
C54 C53 C47 123.29(19) . . ?
C55 C54 C53 118.9(2) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C56 C55 C54 118.9(2) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C57 C56 C55 119.0(2) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
N11 C57 C56 122.9(2) . . ?
N11 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
N12 C58 C59 120.3(2) . . ?
N12 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 118.2(2) . . ?
C61 C60 C45 121.5(2) . . ?
C59 C60 C45 120.3(2) . . ?
C62 C61 C60 119.8(2) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
N12 C62 C61 120.9(2) . . ?
N12 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
N12 C63 H63A 109.5 . . ?
N12 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N12 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N13 C64 C65 121.0(2) . . ?
N13 C64 C69 111.57(18) . . ?
C65 C64 C69 127.4(2) . . ?
C64 C65 C66 118.6(2) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
C67 C66 C65 119.63(19) . . ?
C67 C66 C81 118.52(19) . . ?
C65 C66 C81 121.8(2) . . ?
C68 C67 C66 119.1(2) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
N13 C68 C67 120.7(2) . . ?
N13 C68 C74 112.08(19) . . ?
C67 C68 C74 127.2(2) . . ?
N14 C69 C70 122.0(2) . . ?
N14 C69 C64 113.25(19) . . ?
C70 C69 C64 124.8(2) . . ?
C71 C70 C69 118.6(2) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C70 119.6(2) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 118.9(2) . . ?
C71 C72 H72 120.6 . . ?
C73 C72 H72 120.6 . . ?
N14 C73 C72 122.4(2) . . ?
N14 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
N15 C74 C75 122.2(2) . . ?
N15 C74 C68 113.62(19) . . ?
C75 C74 C68 124.1(2) . . ?
C74 C75 C76 118.8(2) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C77 C76 C75 119.3(2) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C76 C77 C78 118.9(2) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
N15 C78 C77 122.5(2) . . ?
N15 C78 H78 118.7 . . ?
C77 C78 H78 118.7 . . ?
N16 C79 C80 120.7(2) . . ?
N16 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 119.9(2) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C82 117.7(2) . . ?
C80 C81 C66 122.5(2) . . ?
C82 C81 C66 119.7(2) . . ?
C83 C82 C81 120.2(2) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
N16 C83 C82 120.6(2) . . ?
N16 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
N16 C84 H84A 109.5 . . ?
N16 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N16 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F6 P1 F1 90.56(10) . . ?
F6 P1 F2 90.75(9) . . ?
F1 P1 F2 90.24(10) . . ?
F6 P1 F4 90.09(9) . . ?
F1 P1 F4 179.27(10) . . ?
F2 P1 F4 90.07(10) . . ?
F6 P1 F3 179.26(10) . . ?
F1 P1 F3 89.70(10) . . ?
F2 P1 F3 89.94(9) . . ?
F4 P1 F3 89.64(9) . . ?
F6 P1 F5 90.12(9) . . ?
F1 P1 F5 90.13(9) . . ?
F2 P1 F5 179.05(10) . . ?
F4 P1 F5 89.56(9) . . ?
F3 P1 F5 89.19(8) . . ?
F8 P2 F12 90.67(10) . . ?
F8 P2 F11 179.04(10) . . ?
F12 P2 F11 90.14(10) . . ?
F8 P2 F10 90.84(11) . . ?
F12 P2 F10 90.46(10) . . ?
F11 P2 F10 89.69(11) . . ?
F8 P2 F7 89.77(10) . . ?
F12 P2 F7 90.42(10) . . ?
F11 P2 F7 89.69(10) . . ?
F10 P2 F7 178.92(11) . . ?
F8 P2 F9 90.04(10) . . ?
F12 P2 F9 178.89(11) . . ?
F11 P2 F9 89.15(10) . . ?
F10 P2 F9 90.38(10) . . ?
F7 P2 F9 88.73(9) . . ?
F15 P3 F16 90.91(13) . . ?
F15 P3 F13 90.23(10) . . ?
F16 P3 F13 178.86(13) . . ?
F15 P3 F17 89.94(10) . . ?
F16 P3 F17 89.78(11) . . ?
F13 P3 F17 90.29(11) . . ?
F15 P3 F14 91.08(10) . . ?
F16 P3 F14 90.29(10) . . ?
F13 P3 F14 89.62(10) . . ?
F17 P3 F14 178.98(12) . . ?
F15 P3 F18 179.18(13) . . ?
F16 P3 F18 89.88(13) . . ?
F13 P3 F18 88.98(12) . . ?
F17 P3 F18 89.88(11) . . ?
F14 P3 F18 89.11(10) . . ?
F21 P4 F22 92.03(12) . . ?
F21 P4 F20 91.82(12) . . ?
F22 P4 F20 91.15(10) . . ?
F21 P4 F23 91.20(14) . . ?
F22 P4 F23 90.28(11) . . ?
F20 P4 F23 176.60(13) . . ?
F21 P4 F19 89.99(14) . . ?
F22 P4 F19 177.98(13) . . ?
F20 P4 F19 88.67(10) . . ?
F23 P4 F19 89.78(12) . . ?
F21 P4 F24 178.70(14) . . ?
F22 P4 F24 89.16(10) . . ?
F20 P4 F24 88.68(11) . . ?
F23 P4 F24 88.26(13) . . ?
F19 P4 F24 88.82(12) . . ?
F25 P5 F29 91.43(10) . . ?
F25 P5 F27 90.60(11) . . ?
F29 P5 F27 90.53(10) . . ?
F25 P5 F30 90.85(10) . . ?
F29 P5 F30 90.60(9) . . ?
F27 P5 F30 178.14(11) . . ?
F25 P5 F28 178.70(10) . . ?
F29 P5 F28 89.86(9) . . ?
F27 P5 F28 89.23(10) . . ?
F30 P5 F28 89.29(9) . . ?
F25 P5 F26 89.55(9) . . ?
F29 P5 F26 179.02(11) . . ?
F27 P5 F26 89.45(10) . . ?
F30 P5 F26 89.40(9) . . ?
F28 P5 F26 89.16(9) . . ?
F36 P6 F31 90.55(9) . . ?
F36 P6 F32 90.81(9) . . ?
F31 P6 F32 90.51(9) . . ?
F36 P6 F34 90.37(9) . . ?
F31 P6 F34 179.05(10) . . ?
F32 P6 F34 89.22(9) . . ?
F36 P6 F35 90.36(9) . . ?
F31 P6 F35 90.66(9) . . ?
F32 P6 F35 178.34(10) . . ?
F34 P6 F35 89.59(9) . . ?
F36 P6 F33 179.80(11) . . ?
F31 P6 F33 89.48(9) . . ?
F32 P6 F33 89.39(9) . . ?
F34 P6 F33 89.61(9) . . ?
F35 P6 F33 89.44(9) . . ?
F39 P7 F38 91.24(12) . . ?
F39 P7 F40 91.67(12) . . ?
F38 P7 F40 91.33(11) . . ?
F39 P7 F42 177.79(12) . . ?
F38 P7 F42 90.55(11) . . ?
F40 P7 F42 89.58(11) . . ?
F39 P7 F37 89.57(10) . . ?
F38 P7 F37 89.41(10) . . ?
F40 P7 F37 178.55(11) . . ?
F42 P7 F37 89.17(10) . . ?
F39 P7 F41 89.15(10) . . ?
F38 P7 F41 178.79(11) . . ?
F40 P7 F41 89.80(10) . . ?
F42 P7 F41 89.03(9) . . ?
F37 P7 F41 89.45(9) . . ?
F47 P8 F45 91.16(13) . . ?
F47 P8 F48 89.29(12) . . ?
F45 P8 F48 179.52(12) . . ?
F47 P8 F44 178.34(12) . . ?
F45 P8 F44 90.21(12) . . ?
F48 P8 F44 89.34(10) . . ?
F47 P8 F43 89.78(12) . . ?
F45 P8 F43 90.09(11) . . ?
F48 P8 F43 90.09(9) . . ?
F44 P8 F43 89.30(10) . . ?
F47 P8 F46 91.80(13) . . ?
F45 P8 F46 89.80(11) . . ?
F48 P8 F46 90.01(10) . . ?
F44 P8 F46 89.13(11) . . ?
F43 P8 F46 178.42(12) . . ?
N17 C85 C86 178.9(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N18 C87 C88 177.3(5) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
N3 Co1 N1 C5 0.39(16) . . . . ?
N2 Co1 N1 C5 179.30(18) . . . . ?
N6 Co1 N1 C5 -91.12(17) . . . . ?
N7 Co1 N1 C5 89.14(17) . . . . ?
N3 Co1 N1 C1 180.00(18) . . . . ?
N2 Co1 N1 C1 -1.08(16) . . . . ?
N6 Co1 N1 C1 88.49(17) . . . . ?
N7 Co1 N1 C1 -91.24(17) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
Co1 N1 C1 C2 178.20(16) . . . . ?
C5 N1 C1 C6 179.09(19) . . . . ?
Co1 N1 C1 C6 -0.5(2) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C6 C1 C2 C3 180.0(2) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C3 C18 -176.3(2) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C18 C3 C4 C5 174.7(2) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
Co1 N1 C5 C4 -179.83(16) . . . . ?
C1 N1 C5 C11 178.60(19) . . . . ?
Co1 N1 C5 C11 -1.8(2) . . . . ?
C3 C4 C5 N1 1.8(3) . . . . ?
C3 C4 C5 C11 -176.0(2) . . . . ?
C10 N2 C6 C7 -1.7(3) . . . . ?
Co1 N2 C6 C7 176.70(18) . . . . ?
C10 N2 C6 C1 178.1(2) . . . . ?
Co1 N2 C6 C1 -3.5(2) . . . . ?
N1 C1 C6 N2 2.7(3) . . . . ?
C2 C1 C6 N2 -175.9(2) . . . . ?
N1 C1 C6 C7 -177.5(2) . . . . ?
C2 C1 C6 C7 3.9(4) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
C1 C6 C7 C8 -178.6(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C6 N2 C10 C9 0.9(4) . . . . ?
Co1 N2 C10 C9 -177.19(19) . . . . ?
C8 C9 C10 N2 0.3(4) . . . . ?
C15 N3 C11 C12 -0.3(3) . . . . ?
Co1 N3 C11 C12 176.55(17) . . . . ?
C15 N3 C11 C5 -179.34(19) . . . . ?
Co1 N3 C11 C5 -2.4(2) . . . . ?
N1 C5 C11 N3 2.7(3) . . . . ?
C4 C5 C11 N3 -179.4(2) . . . . ?
N1 C5 C11 C12 -176.2(2) . . . . ?
C4 C5 C11 C12 1.7(4) . . . . ?
N3 C11 C12 C13 0.3(3) . . . . ?
C5 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C11 N3 C15 C14 0.1(3) . . . . ?
Co1 N3 C15 C14 -176.27(18) . . . . ?
C13 C14 C15 N3 0.2(4) . . . . ?
C20 N4 C16 C17 -0.4(4) . . . . ?
C21 N4 C16 C17 178.1(2) . . . . ?
N4 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C18 C3 177.0(2) . . . . ?
C2 C3 C18 C17 -9.8(3) . . . . ?
C4 C3 C18 C17 173.1(2) . . . . ?
C2 C3 C18 C19 168.2(2) . . . . ?
C4 C3 C18 C19 -8.9(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C3 C18 C19 C20 -177.0(2) . . . . ?
C16 N4 C20 C19 0.5(4) . . . . ?
C21 N4 C20 C19 -178.1(2) . . . . ?
C18 C19 C20 N4 -0.9(4) . . . . ?
C26 N5 C22 C23 1.4(3) . . . . ?
Co1 N5 C22 C23 -177.04(16) . . . . ?
C26 N5 C22 C27 -177.42(19) . . . . ?
Co1 N5 C22 C27 4.1(3) . . . . ?
N5 C22 C23 C24 -2.9(3) . . . . ?
C27 C22 C23 C24 175.7(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C22 C23 C24 C39 177.5(2) . . . . ?
C23 C24 C25 C26 2.9(3) . . . . ?
C39 C24 C25 C26 -173.9(2) . . . . ?
C22 N5 C26 C25 2.4(3) . . . . ?
Co1 N5 C26 C25 -179.20(16) . . . . ?
C22 N5 C26 C32 -175.30(19) . . . . ?
Co1 N5 C26 C32 3.1(3) . . . . ?
C24 C25 C26 N5 -4.5(3) . . . . ?
C24 C25 C26 C32 172.9(2) . . . . ?
C31 N6 C27 C28 -1.8(3) . . . . ?
Co1 N6 C27 C28 178.67(18) . . . . ?
C31 N6 C27 C22 176.9(2) . . . . ?
Co1 N6 C27 C22 -2.6(2) . . . . ?
N5 C22 C27 N6 -0.6(3) . . . . ?
C23 C22 C27 N6 -179.4(2) . . . . ?
N5 C22 C27 C28 178.0(2) . . . . ?
C23 C22 C27 C28 -0.7(4) . . . . ?
N6 C27 C28 C29 2.7(4) . . . . ?
C22 C27 C28 C29 -175.9(2) . . . . ?
C27 C28 C29 C30 -1.8(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C27 N6 C31 C30 0.0(4) . . . . ?
Co1 N6 C31 C30 179.4(2) . . . . ?
C29 C30 C31 N6 0.8(4) . . . . ?
C36 N7 C32 C33 0.2(3) . . . . ?
Co1 N7 C32 C33 -178.87(17) . . . . ?
C36 N7 C32 C26 177.90(19) . . . . ?
Co1 N7 C32 C26 -1.2(2) . . . . ?
N5 C26 C32 N7 -1.0(3) . . . . ?
C25 C26 C32 N7 -178.6(2) . . . . ?
N5 C26 C32 C33 176.6(2) . . . . ?
C25 C26 C32 C33 -0.9(4) . . . . ?
N7 C32 C33 C34 0.3(3) . . . . ?
C26 C32 C33 C34 -177.2(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C32 N7 C36 C35 -0.9(3) . . . . ?
Co1 N7 C36 C35 178.07(17) . . . . ?
C34 C35 C36 N7 0.9(4) . . . . ?
C41 N8 C37 C38 -0.6(4) . . . . ?
C42 N8 C37 C38 179.3(2) . . . . ?
N8 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 1.2(4) . . . . ?
C37 C38 C39 C24 -176.5(2) . . . . ?
C23 C24 C39 C38 -41.2(3) . . . . ?
C25 C24 C39 C38 135.5(2) . . . . ?
C23 C24 C39 C40 141.1(2) . . . . ?
C25 C24 C39 C40 -42.1(3) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C24 C39 C40 C41 177.0(2) . . . . ?
C37 N8 C41 C40 1.2(4) . . . . ?
C42 N8 C41 C40 -178.7(2) . . . . ?
C39 C40 C41 N8 -0.5(4) . . . . ?
N14 Co2 N13 C64 -3.04(16) . . . . ?
N15 Co2 N13 C64 175.53(17) . . . . ?
N10 Co2 N13 C64 86.08(17) . . . . ?
N11 Co2 N13 C64 -96.54(17) . . . . ?
N14 Co2 N13 C68 177.70(17) . . . . ?
N15 Co2 N13 C68 -3.73(16) . . . . ?
N10 Co2 N13 C68 -93.17(17) . . . . ?
N11 Co2 N13 C68 84.21(17) . . . . ?
C47 N9 C43 C44 -0.4(3) . . . . ?
Co2 N9 C43 C44 177.69(16) . . . . ?
C47 N9 C43 C48 -177.67(19) . . . . ?
Co2 N9 C43 C48 0.4(2) . . . . ?
N9 C43 C44 C45 -0.2(3) . . . . ?
C48 C43 C44 C45 176.9(2) . . . . ?
C43 C44 C45 C46 0.9(3) . . . . ?
C43 C44 C45 C60 -175.2(2) . . . . ?
C44 C45 C46 C47 -1.1(3) . . . . ?
C60 C45 C46 C47 175.0(2) . . . . ?
C43 N9 C47 C46 0.1(3) . . . . ?
Co2 N9 C47 C46 -177.93(16) . . . . ?
C43 N9 C47 C53 178.30(19) . . . . ?
Co2 N9 C47 C53 0.3(2) . . . . ?
C45 C46 C47 N9 0.6(3) . . . . ?
C45 C46 C47 C53 -177.4(2) . . . . ?
C52 N10 C48 C49 -1.7(3) . . . . ?
Co2 N10 C48 C49 175.36(18) . . . . ?
C52 N10 C48 C43 177.1(2) . . . . ?
Co2 N10 C48 C43 -5.9(2) . . . . ?
N9 C43 C48 N10 4.0(3) . . . . ?
C44 C43 C48 N10 -173.2(2) . . . . ?
N9 C43 C48 C49 -177.3(2) . . . . ?
C44 C43 C48 C49 5.5(3) . . . . ?
N10 C48 C49 C50 1.1(4) . . . . ?
C43 C48 C49 C50 -177.5(2) . . . . ?
C48 C49 C50 C51 0.0(4) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C48 N10 C52 C51 1.1(3) . . . . ?
Co2 N10 C52 C51 -175.37(18) . . . . ?
C50 C51 C52 N10 0.1(4) . . . . ?
C57 N11 C53 C54 -0.4(3) . . . . ?
Co2 N11 C53 C54 173.90(17) . . . . ?
C57 N11 C53 C47 -178.87(19) . . . . ?
Co2 N11 C53 C47 -4.6(2) . . . . ?
N9 C47 C53 N11 3.1(3) . . . . ?
C46 C47 C53 N11 -178.8(2) . . . . ?
N9 C47 C53 C54 -175.3(2) . . . . ?
C46 C47 C53 C54 2.8(3) . . . . ?
N11 C53 C54 C55 -0.1(3) . . . . ?
C47 C53 C54 C55 178.2(2) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C54 C55 C56 C57 -0.1(4) . . . . ?
C53 N11 C57 C56 0.6(3) . . . . ?
Co2 N11 C57 C56 -172.46(18) . . . . ?
C55 C56 C57 N11 -0.4(4) . . . . ?
C62 N12 C58 C59 0.7(4) . . . . ?
C63 N12 C58 C59 -178.4(2) . . . . ?
N12 C58 C59 C60 0.1(4) . . . . ?
C58 C59 C60 C61 -1.1(4) . . . . ?
C58 C59 C60 C45 175.8(2) . . . . ?
C46 C45 C60 C61 35.0(3) . . . . ?
C44 C45 C60 C61 -148.9(2) . . . . ?
C46 C45 C60 C59 -141.8(2) . . . . ?
C44 C45 C60 C59 34.3(3) . . . . ?
C59 C60 C61 C62 1.3(4) . . . . ?
C45 C60 C61 C62 -175.6(2) . . . . ?
C58 N12 C62 C61 -0.5(4) . . . . ?
C63 N12 C62 C61 178.6(2) . . . . ?
C60 C61 C62 N12 -0.5(4) . . . . ?
C68 N13 C64 C65 -0.2(3) . . . . ?
Co2 N13 C64 C65 -179.43(16) . . . . ?
C68 N13 C64 C69 -179.24(19) . . . . ?
Co2 N13 C64 C69 1.5(2) . . . . ?
N13 C64 C65 C66 -2.3(3) . . . . ?
C69 C64 C65 C66 176.6(2) . . . . ?
C64 C65 C66 C67 1.9(3) . . . . ?
C64 C65 C66 C81 178.7(2) . . . . ?
C65 C66 C67 C68 0.7(3) . . . . ?
C81 C66 C67 C68 -176.2(2) . . . . ?
C64 N13 C68 C67 3.0(3) . . . . ?
Co2 N13 C68 C67 -177.77(16) . . . . ?
C64 N13 C68 C74 -174.29(19) . . . . ?
Co2 N13 C68 C74 5.0(2) . . . . ?
C66 C67 C68 N13 -3.2(3) . . . . ?
C66 C67 C68 C74 173.6(2) . . . . ?
C73 N14 C69 C70 -2.1(3) . . . . ?
Co2 N14 C69 C70 177.12(18) . . . . ?
C73 N14 C69 C64 176.5(2) . . . . ?
Co2 N14 C69 C64 -4.3(2) . . . . ?
N13 C64 C69 N14 2.0(3) . . . . ?
C65 C64 C69 N14 -177.0(2) . . . . ?
N13 C64 C69 C70 -179.5(2) . . . . ?
C65 C64 C69 C70 1.6(4) . . . . ?
N14 C69 C70 C71 2.5(4) . . . . ?
C64 C69 C70 C71 -176.0(2) . . . . ?
C69 C70 C71 C72 -1.0(4) . . . . ?
C70 C71 C72 C73 -0.6(4) . . . . ?
C69 N14 C73 C72 0.4(4) . . . . ?
Co2 N14 C73 C72 -178.72(19) . . . . ?
C71 C72 C73 N14 0.9(4) . . . . ?
C78 N15 C74 C75 0.6(3) . . . . ?
Co2 N15 C74 C75 -176.56(17) . . . . ?
C78 N15 C74 C68 177.78(19) . . . . ?
Co2 N15 C74 C68 0.6(2) . . . . ?
N13 C68 C74 N15 -3.4(3) . . . . ?
C67 C68 C74 N15 179.6(2) . . . . ?
N13 C68 C74 C75 173.7(2) . . . . ?
C67 C68 C74 C75 -3.3(4) . . . . ?
N15 C74 C75 C76 -0.5(3) . . . . ?
C68 C74 C75 C76 -177.4(2) . . . . ?
C74 C75 C76 C77 0.2(4) . . . . ?
C75 C76 C77 C78 0.0(4) . . . . ?
C74 N15 C78 C77 -0.4(3) . . . . ?
Co2 N15 C78 C77 176.28(17) . . . . ?
C76 C77 C78 N15 0.1(4) . . . . ?
C83 N16 C79 C80 -1.8(4) . . . . ?
C84 N16 C79 C80 179.1(2) . . . . ?
N16 C79 C80 C81 -0.4(4) . . . . ?
C79 C80 C81 C82 2.3(3) . . . . ?
C79 C80 C81 C66 -175.4(2) . . . . ?
C67 C66 C81 C80 143.6(2) . . . . ?
C65 C66 C81 C80 -33.2(3) . . . . ?
C67 C66 C81 C82 -34.0(3) . . . . ?
C65 C66 C81 C82 149.2(2) . . . . ?
C80 C81 C82 C83 -2.1(4) . . . . ?
C66 C81 C82 C83 175.6(2) . . . . ?
C79 N16 C83 C82 2.0(4) . . . . ?
C84 N16 C83 C82 -178.9(2) . . . . ?
C81 C82 C83 N16 0.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 F14 0.95 2.45 3.401(3) 178.2 4_566 yes
C2 H2 F18 0.95 2.48 3.127(3) 125.7 4_566 yes
C4 H4 F35 0.95 2.55 3.485(3) 169.5 1_455 yes
C7 H7 F14 0.95 2.55 3.491(3) 171.0 4_566 yes
C12 H12 F34 0.95 2.48 3.151(3) 127.5 1_455 yes
C14 H14 F48 0.95 2.46 3.142(3) 128.2 1_455 yes
C15 H15 F43 0.95 2.44 3.213(3) 138.4 1_455 yes
C15 H15 F47 0.95 2.55 3.398(3) 149.3 1_455 yes
C16 H16 F30 0.95 2.44 3.376(3) 170.1 3_656 yes
C17 H17 F14 0.95 2.41 3.331(3) 163.1 4_566 yes
C19 H19 F35 0.95 2.48 3.335(3) 149.7 1_455 yes
C20 H20 F5 0.95 2.52 3.233(3) 132.4 3_556 yes
C21 H21A N17 0.98 2.61 3.522(4) 154.6 3_556 yes
C21 H21B F6 0.98 2.55 3.382(3) 142.2 3_556 yes
C21 H21C F26 0.98 2.50 3.051(3) 115.3 3_656 yes
C21 H21C F28 0.98 2.56 3.461(3) 153.6 3_656 yes
C25 H25 F26 0.95 2.37 3.297(3) 166.1 4_466 yes
C38 H38 F24 0.95 2.52 3.444(3) 163.9 . yes
C40 H40 F26 0.95 2.51 3.130(3) 122.7 4_466 yes
C41 H41 F16 0.95 2.36 3.120(3) 136.3 3_566 yes
C41 H41 F17 0.95 2.54 3.407(3) 151.0 3_566 yes
C42 H42A F18 0.98 2.29 3.263(3) 172.7 3_566 yes
C42 H42B F19 0.98 2.39 3.325(4) 158.3 3_566 yes
C44 H44 F5 0.95 2.47 3.404(3) 167.5 . yes
C46 H46 F32 0.95 2.51 3.452(3) 169.4 . yes
C58 H58 F41 0.95 2.55 3.407(3) 150.8 2_645 yes
C59 H59 F1 0.95 2.49 3.262(3) 138.5 . yes
C62 H62 F7 0.95 2.30 3.189(3) 155.7 3_656 yes
C63 H63A F7 0.98 2.49 3.327(3) 143.3 3_656 yes
C63 H63B F14 0.98 2.44 3.330(3) 151.0 2_645 yes
C65 H65 F20 0.95 2.52 3.451(3) 166.8 . yes
C67 H67 F41 0.95 2.33 3.280(3) 173.9 . yes
C73 H73 F9 0.95 2.19 3.041(3) 148.7 . yes
C79 H79 F46 0.95 2.41 3.177(3) 137.8 3_666 yes
C82 H82 F41 0.95 2.50 3.150(3) 125.3 . yes
C83 H83 F1 0.95 2.37 3.213(3) 147.1 2_655 yes
C84 H84C F46 0.98 2.40 3.156(4) 133.7 3_666 yes
C86 H86A F12 0.98 2.48 3.338(4) 145.8 . yes
C88 H88B F23 0.98 2.36 3.301(6) 161.2 1_655 yes
C88 H88C F44 0.98 2.41 3.026(5) 120.2 . yes
C88 H88C F45 0.98 2.30 3.276(6) 172.9 . yes

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.098


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
