# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bip322_a
_database_code_depnum_ccdc_archive 'CCDC 1869732'
loop_
_audit_author_name
_audit_author_address
'Lisa Suntrup'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H35 B2 Co F38 N20 O'
_chemical_formula_weight         1878.65

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.993(8)
_cell_length_b                   9.445(5)
_cell_length_c                   24.337(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.061(10)
_cell_angle_gamma                90
_cell_volume                     3550(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5713
_cell_measurement_theta_min      2.324
_cell_measurement_theta_max      26.483

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.402
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46191
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7290
_reflns_number_gt                5713
_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       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
'Ethanol O-H proton not refined due to rotation, solvent molecule only 0.5 occupancy, anion slightly disordered'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+7.4443P] 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         7290
_refine_ls_number_parameters     603
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.010
_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 0.5000 0.0000 0.5000 0.01240(14) Uani 1 2 d S . P . .
N1 N 0.42516(16) 0.1842(3) 0.45445(10) 0.0162(5) Uani 1 1 d . . . . .
C10 C 0.49280(19) 0.2919(3) 0.45343(13) 0.0178(6) Uani 1 1 d . . . . .
H10A H 0.4681 0.3684 0.4262 0.021 Uiso 1 1 calc R U . . .
H10B H 0.5150 0.3342 0.4917 0.021 Uiso 1 1 calc R U . . .
F10 F 0.77323(13) 0.3216(2) 0.29404(9) 0.0428(6) Uani 1 1 d . . . . .
N10 N 0.58916(15) 0.0887(3) 0.45747(10) 0.0155(5) Uani 1 1 d . . . . .
F11 F 0.69042(18) 0.3536(3) 0.18426(11) 0.0710(9) Uani 1 1 d . . . . .
C11 C 0.56399(19) 0.2194(3) 0.43569(12) 0.0175(6) Uani 1 1 d . . . . .
N11 N 0.65128(16) 0.0398(3) 0.43627(10) 0.0179(5) Uani 1 1 d . . . . .
F12 F 0.55633(17) 0.1805(3) 0.13492(10) 0.0643(8) Uani 1 1 d . . . . .
C12 C 0.6127(2) 0.2532(3) 0.39902(13) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.6101 0.3371 0.3771 0.024 Uiso 1 1 calc R U . . .
N12 N 0.66535(16) 0.1404(3) 0.40087(10) 0.0186(5) Uani 1 1 d . . . . .
F13 F 0.50881(16) -0.0295(3) 0.19617(10) 0.0499(6) Uani 1 1 d . . . . .
C13 C 0.72719(19) 0.1150(4) 0.36673(13) 0.0214(7) Uani 1 1 d . . . . .
H13A H 0.7517 0.0186 0.3745 0.026 Uiso 1 1 calc R U . . .
H13B H 0.7754 0.1838 0.3776 0.026 Uiso 1 1 calc R U . . .
F14 F 0.59115(14) -0.0613(2) 0.30757(9) 0.0394(5) Uani 1 1 d . . . . .
C14 C 0.68348(19) 0.1296(3) 0.30408(13) 0.0208(7) Uani 1 1 d . . . . .
C16 C 0.6651(2) 0.2508(4) 0.21471(16) 0.0381(9) Uani 1 1 d . . . . .
C15 C 0.7072(2) 0.2341(4) 0.27133(15) 0.0276(7) Uani 1 1 d . . . . .
C17 C 0.5983(2) 0.1635(4) 0.18961(15) 0.0374(9) Uani 1 1 d . . . . .
C18 C 0.5735(2) 0.0574(4) 0.22074(15) 0.0310(8) Uani 1 1 d . . . . .
C19 C 0.6160(2) 0.0422(4) 0.27724(14) 0.0244(7) Uani 1 1 d . . . . .
N20 N 0.43712(15) -0.0950(3) 0.42347(10) 0.0164(5) Uani 1 1 d . . . . .
F20 F 0.54807(13) -0.4240(2) 0.35257(7) 0.0329(5) Uani 1 1 d . . . . .
C20 C 0.3776(2) 0.1447(3) 0.39493(13) 0.0237(7) Uani 1 1 d . . . . .
H20A H 0.3999 0.2019 0.3677 0.028 Uiso 1 1 calc R U . . .
H20B H 0.3154 0.1668 0.3889 0.028 Uiso 1 1 calc R U . . .
N21 N 0.43593(16) -0.2255(3) 0.40413(10) 0.0175(5) Uani 1 1 d . . . . .
F21 F 0.65213(13) -0.4424(3) 0.28164(10) 0.0546(7) Uani 1 1 d . . . . .
C21 C 0.38766(19) -0.0095(3) 0.38331(12) 0.0178(6) Uani 1 1 d . . . . .
N22 N 0.38416(16) -0.2218(3) 0.35138(10) 0.0177(5) Uani 1 1 d . . . . .
F22 F 0.58836(14) -0.3882(3) 0.16869(10) 0.0527(7) Uani 1 1 d . . . . .
C22 C 0.35321(19) -0.0910(3) 0.33650(12) 0.0201(6) Uani 1 1 d . . . . .
H22 H 0.3157 -0.0617 0.3013 0.024 Uiso 1 1 calc R U . . .
N30 N 0.35791(18) 0.4986(3) 0.48952(14) 0.0334(7) Uani 1 1 d . . . . .
F30 F 0.21539(14) 0.9370(2) 0.41061(9) 0.0401(5) Uani 1 1 d . . . . .
C30 C 0.36541(19) 0.2372(3) 0.48735(13) 0.0200(6) Uani 1 1 d . . . . .
H30A H 0.3984 0.2478 0.5276 0.024 Uiso 1 1 calc R U . . .
H30B H 0.3202 0.1647 0.4860 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5149(2) -0.3947(3) 0.29685(13) 0.0217(7) Uani 1 1 d . . . . .
C28 C 0.5688(2) -0.4062(4) 0.26140(14) 0.0293(8) Uani 1 1 d . . . . .
C27 C 0.5371(2) -0.3793(4) 0.20414(15) 0.0291(8) Uani 1 1 d . . . . .
C26 C 0.4519(2) -0.3425(3) 0.18332(12) 0.0233(7) Uani 1 1 d . . . . .
C25 C 0.39965(19) -0.3320(3) 0.22004(13) 0.0191(6) Uani 1 1 d . . . . .
F24 F 0.31687(12) -0.2958(2) 0.19774(8) 0.0337(5) Uani 1 1 d . . . . .
C24 C 0.42936(19) -0.3582(3) 0.27773(12) 0.0167(6) Uani 1 1 d . . . . .
F23 F 0.42045(14) -0.3164(2) 0.12737(8) 0.0379(5) Uani 1 1 d . . . . .
C23 C 0.3704(2) -0.3515(3) 0.31677(13) 0.0207(7) Uani 1 1 d . . . . .
H23A H 0.3095 -0.3550 0.2938 0.025 Uiso 1 1 calc R U . . .
H23B H 0.3809 -0.4350 0.3422 0.025 Uiso 1 1 calc R U . . .
N31 N 0.30814(18) 0.6041(3) 0.46580(14) 0.0344(7) Uani 1 1 d . . . . .
F31 F 0.16755(13) 1.1040(2) 0.48660(9) 0.0372(5) Uani 1 1 d . . . . .
C31 C 0.32194(19) 0.3751(3) 0.46737(13) 0.0184(6) Uani 1 1 d . . . . .
N32 N 0.23990(17) 0.5474(3) 0.42849(11) 0.0231(6) Uani 1 1 d . . . . .
F32 F 0.07441(13) 0.9977(2) 0.55497(8) 0.0388(5) Uani 1 1 d . . . . .
C32 C 0.2457(2) 0.4065(4) 0.42889(15) 0.0299(8) Uani 1 1 d . . . . .
H32 H 0.2052 0.3415 0.4069 0.036 Uiso 1 1 calc R U . . .
B100 B 0.1043(2) 0.7785(4) 0.25144(15) 0.0237(8) Uani 1 1 d . . . . .
C39 C 0.1666(2) 0.8802(4) 0.44265(14) 0.0266(7) Uani 1 1 d . . . . .
C38 C 0.1441(2) 0.9678(3) 0.48183(14) 0.0259(7) Uani 1 1 d . . . . .
C37 C 0.0963(2) 0.9136(4) 0.51633(14) 0.0269(8) Uani 1 1 d . . . . .
C36 C 0.0699(2) 0.7747(4) 0.51115(16) 0.0330(8) Uani 1 1 d . . . . .
C35 C 0.0931(2) 0.6895(4) 0.47147(16) 0.0321(8) Uani 1 1 d . . . . .
F34 F 0.06905(15) 0.5535(2) 0.46740(11) 0.0490(6) Uani 1 1 d . . . . .
C34 C 0.1428(2) 0.7404(4) 0.43645(14) 0.0275(8) Uani 1 1 d . . . . .
F33 F 0.02243(16) 0.7236(3) 0.54447(11) 0.0537(7) Uani 1 1 d . . . . .
C33 C 0.1722(2) 0.6432(4) 0.39603(15) 0.0366(9) Uani 1 1 d . . . . .
H33A H 0.1224 0.5871 0.3739 0.044 Uiso 1 1 calc R U . . .
H33B H 0.1952 0.6997 0.3690 0.044 Uiso 1 1 calc R U . . .
F102 F 0.07331(17) 0.8181(2) 0.29742(9) 0.0477(6) Uani 1 1 d . . . . .
F100 F 0.1695(9) 0.8698(10) 0.2424(7) 0.042(3) Uani 0.63(5) 1 d . . P A 1
F101 F 0.0365(9) 0.781(2) 0.2058(7) 0.051(4) Uani 0.63(5) 1 d . . P A 1
F103 F 0.1423(7) 0.6455(16) 0.2584(6) 0.036(2) Uani 0.63(5) 1 d . . P A 1
F104 F 0.118(3) 0.631(4) 0.2563(14) 0.080(9) Uani 0.37(5) 1 d . . P A 2
F105 F 0.1756(16) 0.854(4) 0.2599(18) 0.069(7) Uani 0.37(5) 1 d . . P A 2
F106 F 0.049(2) 0.813(3) 0.1980(11) 0.053(7) Uani 0.37(5) 1 d . . P A 2
O1 O 0.7190(4) -0.0796(6) 0.0816(3) 0.0618(18) Uani 0.5 1 d . . P . .
C100 C 0.7040(7) 0.0373(12) 0.0873(5) 0.067(3) Uani 0.5 1 d . U P . .
H10C H 0.6943 0.0338 0.1259 0.080 Uiso 0.5 1 calc R U P . .
H10D H 0.6450 0.0431 0.0615 0.080 Uiso 0.5 1 calc R U P . .
C101 C 0.7309(8) 0.1850(13) 0.0861(5) 0.077(3) Uani 0.5 1 d . U P . .
H10E H 0.6942 0.2452 0.1028 0.115 Uiso 0.5 1 calc R U P . .
H10F H 0.7252 0.2139 0.0466 0.115 Uiso 0.5 1 calc R U P . .
H10G H 0.7914 0.1948 0.1079 0.115 Uiso 0.5 1 calc R U P . .


_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 N20 2.077(2) 3_656 ?
Co1 N20 2.077(2) . ?
Co1 N10 2.139(2) 3_656 ?
Co1 N10 2.139(2) . ?
Co1 N1 2.236(3) 3_656 ?
Co1 N1 2.236(3) . ?
N1 C30 1.484(4) . ?
N1 C10 1.490(4) . ?
N1 C20 1.498(4) . ?
C10 C11 1.486(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
F10 C15 1.342(4) . ?
N10 N11 1.316(3) . ?
N10 C11 1.362(4) . ?
F11 C16 1.347(4) . ?
C11 C12 1.366(4) . ?
N11 N12 1.340(3) . ?
F12 C17 1.335(4) . ?
C12 N12 1.351(4) . ?
C12 H12 0.9500 . ?
N12 C13 1.467(4) . ?
F13 C18 1.334(4) . ?
C13 C14 1.509(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
F14 C19 1.346(4) . ?
C14 C19 1.381(5) . ?
C14 C15 1.382(5) . ?
C16 C17 1.362(6) . ?
C16 C15 1.377(5) . ?
C17 C18 1.375(5) . ?
C18 C19 1.374(5) . ?
N20 N21 1.318(4) . ?
N20 C21 1.353(4) . ?
F20 C29 1.350(4) . ?
C20 C21 1.500(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N21 N22 1.335(3) . ?
F21 C28 1.339(4) . ?
C21 C22 1.366(4) . ?
N22 C22 1.346(4) . ?
N22 C23 1.470(4) . ?
F22 C27 1.339(4) . ?
C22 H22 0.9500 . ?
N30 N31 1.311(4) . ?
N30 C31 1.350(4) . ?
F30 C39 1.349(4) . ?
C30 C31 1.497(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 C24 1.369(4) . ?
C29 C28 1.374(5) . ?
C28 C27 1.377(5) . ?
C27 C26 1.369(5) . ?
C26 F23 1.346(4) . ?
C26 C25 1.377(5) . ?
C25 F24 1.338(4) . ?
C25 C24 1.382(4) . ?
C24 C23 1.504(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N31 N32 1.337(4) . ?
F31 C38 1.337(4) . ?
C31 C32 1.363(4) . ?
N32 C32 1.334(5) . ?
N32 C33 1.473(4) . ?
F32 C37 1.345(4) . ?
C32 H32 0.9500 . ?
B100 F105 1.31(3) . ?
B100 F101 1.336(16) . ?
B100 F103 1.387(15) . ?
B100 F102 1.388(4) . ?
B100 F106 1.41(2) . ?
B100 F100 1.413(14) . ?
B100 F104 1.42(3) . ?
C39 C34 1.371(5) . ?
C39 C38 1.380(5) . ?
C38 C37 1.372(5) . ?
C37 C36 1.374(5) . ?
C36 F33 1.337(4) . ?
C36 C35 1.380(5) . ?
C35 F34 1.338(4) . ?
C35 C34 1.393(5) . ?
C34 C33 1.508(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O1 C100 1.146(12) . ?
C100 C101 1.462(16) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 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
N20 Co1 N20 180.0 3_656 . ?
N20 Co1 N10 87.92(10) 3_656 3_656 ?
N20 Co1 N10 92.08(10) . 3_656 ?
N20 Co1 N10 92.08(10) 3_656 . ?
N20 Co1 N10 87.92(10) . . ?
N10 Co1 N10 180.0 3_656 . ?
N20 Co1 N1 79.60(9) 3_656 3_656 ?
N20 Co1 N1 100.40(9) . 3_656 ?
N10 Co1 N1 78.08(9) 3_656 3_656 ?
N10 Co1 N1 101.92(9) . 3_656 ?
N20 Co1 N1 100.40(9) 3_656 . ?
N20 Co1 N1 79.60(9) . . ?
N10 Co1 N1 101.92(9) 3_656 . ?
N10 Co1 N1 78.08(9) . . ?
N1 Co1 N1 180.0 3_656 . ?
C30 N1 C10 110.6(2) . . ?
C30 N1 C20 111.7(2) . . ?
C10 N1 C20 110.0(2) . . ?
C30 N1 Co1 109.36(18) . . ?
C10 N1 Co1 104.00(17) . . ?
C20 N1 Co1 110.94(18) . . ?
C11 C10 N1 107.8(2) . . ?
C11 C10 H10A 110.2 . . ?
N1 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
N1 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N11 N10 C11 110.0(2) . . ?
N11 N10 Co1 135.9(2) . . ?
C11 N10 Co1 112.13(19) . . ?
N10 C11 C12 107.8(3) . . ?
N10 C11 C10 118.4(3) . . ?
C12 C11 C10 133.8(3) . . ?
N10 N11 N12 105.8(2) . . ?
N12 C12 C11 104.5(3) . . ?
N12 C12 H12 127.8 . . ?
C11 C12 H12 127.8 . . ?
N11 N12 C12 111.9(2) . . ?
N11 N12 C13 119.9(2) . . ?
C12 N12 C13 128.0(3) . . ?
N12 C13 C14 110.7(2) . . ?
N12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C19 C14 C15 116.9(3) . . ?
C19 C14 C13 121.5(3) . . ?
C15 C14 C13 121.5(3) . . ?
F11 C16 C17 120.2(3) . . ?
F11 C16 C15 119.7(3) . . ?
C17 C16 C15 120.1(3) . . ?
F10 C15 C16 118.0(3) . . ?
F10 C15 C14 120.5(3) . . ?
C16 C15 C14 121.5(3) . . ?
F12 C17 C16 120.5(3) . . ?
F12 C17 C18 119.6(3) . . ?
C16 C17 C18 119.9(3) . . ?
F13 C18 C19 120.6(3) . . ?
F13 C18 C17 120.1(3) . . ?
C19 C18 C17 119.3(3) . . ?
F14 C19 C18 119.0(3) . . ?
F14 C19 C14 118.8(3) . . ?
C18 C19 C14 122.2(3) . . ?
N21 N20 C21 110.4(2) . . ?
N21 N20 Co1 133.10(19) . . ?
C21 N20 Co1 116.5(2) . . ?
N1 C20 C21 111.8(2) . . ?
N1 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N20 N21 N22 105.5(2) . . ?
N20 C21 C22 107.4(3) . . ?
N20 C21 C20 121.0(3) . . ?
C22 C21 C20 131.6(3) . . ?
N21 N22 C22 112.0(2) . . ?
N21 N22 C23 119.5(2) . . ?
C22 N22 C23 128.4(2) . . ?
N22 C22 C21 104.6(3) . . ?
N22 C22 H22 127.7 . . ?
C21 C22 H22 127.7 . . ?
N31 N30 C31 109.5(3) . . ?
N1 C30 C31 115.3(2) . . ?
N1 C30 H30A 108.4 . . ?
C31 C30 H30A 108.4 . . ?
N1 C30 H30B 108.4 . . ?
C31 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
F20 C29 C24 119.4(3) . . ?
F20 C29 C28 117.9(3) . . ?
C24 C29 C28 122.8(3) . . ?
F21 C28 C29 121.1(3) . . ?
F21 C28 C27 119.3(3) . . ?
C29 C28 C27 119.6(3) . . ?
F22 C27 C26 119.6(3) . . ?
F22 C27 C28 120.9(3) . . ?
C26 C27 C28 119.4(3) . . ?
F23 C26 C27 119.7(3) . . ?
F23 C26 C25 120.9(3) . . ?
C27 C26 C25 119.4(3) . . ?
F24 C25 C26 117.3(3) . . ?
F24 C25 C24 120.0(3) . . ?
C26 C25 C24 122.7(3) . . ?
C29 C24 C25 116.1(3) . . ?
C29 C24 C23 122.1(3) . . ?
C25 C24 C23 121.8(3) . . ?
N22 C23 C24 111.9(2) . . ?
N22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N30 N31 N32 106.9(3) . . ?
N30 C31 C32 107.4(3) . . ?
N30 C31 C30 120.6(3) . . ?
C32 C31 C30 132.0(3) . . ?
C32 N32 N31 110.6(3) . . ?
C32 N32 C33 131.0(3) . . ?
N31 N32 C33 118.4(3) . . ?
N32 C32 C31 105.7(3) . . ?
N32 C32 H32 127.2 . . ?
C31 C32 H32 127.2 . . ?
F101 B100 F103 110.5(10) . . ?
F105 B100 F102 101.9(15) . . ?
F101 B100 F102 106.4(7) . . ?
F103 B100 F102 112.5(7) . . ?
F105 B100 F106 109.5(14) . . ?
F102 B100 F106 114.2(13) . . ?
F101 B100 F100 109.5(8) . . ?
F103 B100 F100 104.8(7) . . ?
F102 B100 F100 113.2(7) . . ?
F105 B100 F104 114.3(17) . . ?
F102 B100 F104 106.2(15) . . ?
F106 B100 F104 110.5(16) . . ?
F30 C39 C34 120.3(3) . . ?
F30 C39 C38 117.1(3) . . ?
C34 C39 C38 122.6(3) . . ?
F31 C38 C37 119.6(3) . . ?
F31 C38 C39 121.3(3) . . ?
C37 C38 C39 119.1(3) . . ?
F32 C37 C38 119.6(3) . . ?
F32 C37 C36 119.9(3) . . ?
C38 C37 C36 120.4(3) . . ?
F33 C36 C37 119.9(3) . . ?
F33 C36 C35 120.9(4) . . ?
C37 C36 C35 119.2(3) . . ?
F34 C35 C36 119.1(3) . . ?
F34 C35 C34 119.0(3) . . ?
C36 C35 C34 121.8(3) . . ?
C39 C34 C35 116.8(3) . . ?
C39 C34 C33 122.2(3) . . ?
C35 C34 C33 120.8(3) . . ?
N32 C33 C34 109.5(3) . . ?
N32 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
N32 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O1 C100 C101 147.6(12) . . ?
O1 C100 H10C 99.9 . . ?
C101 C100 H10C 99.9 . . ?
O1 C100 H10D 99.9 . . ?
C101 C100 H10D 99.9 . . ?
H10C C100 H10D 104.1 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_bip587_a
_database_code_depnum_ccdc_archive 'CCDC 2070022'
loop_
_audit_author_name
_audit_author_address
'Maite Noessler'
;FU Berlin
Germany
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H41.597 Co F20 N20, 1.5(B F4), 2(B0.229 F0.972)'
_chemical_formula_sum            'C60 H41.62 B1.96 Co F27.95 N20'
_chemical_formula_weight         1653.90
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.6532(5)
_cell_length_b                   24.4358(5)
_cell_length_c                   11.6193(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.6950(10)
_cell_angle_gamma                90
_cell_volume                     6738.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      2.365
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1430 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.9514.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega + Phi 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                5704
_reflns_number_total             6157
_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       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²+21.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 B1-F14 = B1-F15 = B1-F16 = B1-F17
 1.42 with sigma of 0.02
 C1C-C1B = C1B-C1A = C1A-C32 = C32-C31 = C31-C23 = C23-C1C
 1.39 with sigma of 0.01
 C25-C30 = C30-C29 = C29-C28 = C28-C27 = C27-C26 = C26-C25
 1.39 with sigma of 0.01
 C7-CXF = CXF-CXE = CXE-CXD = CXD-C22 = C22-C37 = C37-C7
 1.39 with sigma of 0.01
 B2-F11 \\sim B2-F12 \\sim B2-F13 \\sim B2-F18
 with sigma of 0.02
 C7-F21 \\sim F21-C22
 with sigma of 0.01
 C1B-C14 \\sim C14-C23
 with sigma of 0.001
 CXF-C4 \\sim C4-C37
 with sigma of 0.001
 C7-F19 \\sim F19-CXE
 with sigma of 0.001
 CXF-F20 \\sim F20-CXD
 with sigma of 0.001
 CXE-F22 \\sim F22-C22
 with sigma of 0.001
 F11-F12 \\sim F12-F13 \\sim F13-F18 \\sim F18-F11 \\sim F12-F18 \\sim F11-F13
 with sigma of 0.04
 B2-F11 \\sim B2A-F11A
 with sigma of 0.02
 B2-F13 \\sim B2A-F13A
 with sigma of 0.02
 B2-F18 \\sim B2A-F18A
 with sigma of 0.02
 F12-F18 \\sim F12A-F18A
 with sigma of 0.04
 B2-F12 \\sim B2A-F12A
 with sigma of 0.02
 F12-F13 \\sim F12A-F13A
 with sigma of 0.04
 F13-F18 \\sim F13A-F18A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-F13 \\sim F11A-F13A
 with sigma of 0.04
 F11-F18 \\sim F11A-F18A
 with sigma of 0.04
 F14-F15 \\sim F15-F16 \\sim F16-F17 \\sim F17-F14 \\sim F15-F17 \\sim F14-F16
 with sigma of 0.04
 B1-F14 \\sim B1-F15 \\sim B1-F16 \\sim B1-F17
 with sigma of 0.02
 B1-F16 \\sim B1A-F16A
 with sigma of 0.02
 F15-F17 \\sim F15A-F17A
 with sigma of 0.04
 B1-F14 \\sim B1A-F14A
 with sigma of 0.02
 B1-F15 \\sim B1A-F15A
 with sigma of 0.02
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-F16 \\sim F14A-F16A
 with sigma of 0.04
 F14-F17 \\sim F14A-F17A
 with sigma of 0.04
 B1-F17 \\sim B1A-F17A
 with sigma of 0.02
 F15-F16 \\sim F15A-F16A
 with sigma of 0.04
 C7-CXE \\sim CXF-CXD \\sim CXE-C22 \\sim CXD-C37 \\sim C22-C7 \\sim C37-CXF
 with sigma of 0.02
 C25-C29 \\sim C30-C28 \\sim C29-C27 \\sim C28-C26 \\sim C27-C25 \\sim C26-C30
 with sigma of 0.02
 C1C-C1A \\sim C1B-C32 \\sim C1A-C31 \\sim C32-C23 \\sim C31-C1C \\sim C23-C1B
 with sigma of 0.02
3. Restrained planarity
 C14, C23, C31, C32, C1A, C1B, C1C
 with sigma of 0.001
 C4, F20, F21, F22, C7, C37, C22, CXD, CXE, F23, CXF, F19
 with sigma of 0.01
 C25, C30, C29, C28, C27, C26
 with sigma of 0.1
 C1C, C1B, C1A, C32, C31, C23
 with sigma of 0.1
 C7, CXF, CXE, CXD, C22, C37
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F19 \\sim CXF \\sim C7 \\sim C37 \\sim C22 \\sim F21 \\sim F23 \\sim F22 \\sim
CXD \\sim CXE \\sim F20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
B2 \\sim F11 \\sim F12 \\sim F13 \\sim F18: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
B1 \\sim F14 \\sim F15 \\sim F16 \\sim F17: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1C \\sim C23 \\sim C31 \\sim C32 \\sim C1A \\sim C1B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(B2A) \\sim Ueq, Uanis(B2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(F18A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C23) = Uanis(C31) = Uanis(C32) = Uanis(C1A) = Uanis(C1B) = Uanis(C1C)
5. Rigid body (RIGU) restrains
 B2, F11, F12, F13, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, B2, F11, F12, F18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B2A, F11A, F12A, F13A, F18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, F14, F15, F16, F17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B1A, F14A, F15A, F16A, F17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H14C)=Sof(H14D)=Sof(H4A)=Sof(H4B)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=
 Sof(C7)=Sof(C37)=Sof(C22)=Sof(CXD)=Sof(CXE)=Sof(CXF)=Sof(F23)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(H14A)=Sof(H14B)=Sof(C5)=Sof(C10)=
 Sof(H10)=Sof(H4AA)=Sof(H4AB)=Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=Sof(C6)=
 Sof(H6)=Sof(C1AA)=Sof(H1AA)=FVAR(1)
 Fixed Sof: C19(0.7) C20(0.7) C15(0.7) C17(0.7) C18(0.7) C16(0.7) B2(0.25)
 F11(0.25) F12(0.25) F13(0.25) F18(0.25) B2A(0.25) F11A(0.25) F12A(0.25)
 F13A(0.25) F18A(0.25) B1(0.25) F14(0.25) F15(0.25) F16(0.25) F17(0.25)
 C23(0.3) H23(0.3) C31(0.3) H31(0.3) C32(0.3) H32(0.3) C1A(0.3) H1AB(0.3)
 C1B(0.3) H1BA(0.3) C1C(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14C,H14D), C14(H14A,H14B), C21(H21A,H21B), C1(H1A,H1B),
 C24(H24A,H24B), C4(H4A,H4B), C4(H4AA,H4AB)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C3(H3), C10(H10), C2AA(H2AA), C3AA(H3AA), C6(H6),
 C1AA(H1AA), C23(H23), C31(H31), C32(H32), C1A(H1AB), C1B(H1BA)
;
_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 0.250000 0.750000 0.500000 0.02906(18) Uani 1 2 d S . P . .
F5 F 0.51901(10) 0.77826(10) 0.9209(2) 0.0494(7) Uani 0.860(3) 1 d . . P A 1
F9 F 0.29592(11) 0.31948(10) 0.3474(2) 0.0640(7) Uani 1 1 d . . . . .
F10 F 0.33084(10) 0.41203(10) 0.2627(2) 0.0607(6) Uani 1 1 d . . . . .
F4 F 0.59415(9) 0.85554(12) 0.9015(2) 0.0529(7) Uani 0.860(3) 1 d . . P A 1
F1 F 0.38283(10) 0.91481(10) 0.9078(2) 0.0502(7) Uani 0.860(3) 1 d . . P A 1
F2 F 0.45773(11) 0.99215(10) 0.8883(2) 0.0538(7) Uani 0.860(3) 1 d . . P A 1
N5 N 0.31992(10) 0.76072(10) 0.6482(2) 0.0305(5) Uani 1 1 d . . . . .
F3 F 0.56425(11) 0.96282(11) 0.8873(2) 0.0543(7) Uani 0.860(3) 1 d . . P A 1
F8 F 0.34177(14) 0.28862(10) 0.5771(3) 0.0774(8) Uani 1 1 d . . . . .
N6 N 0.33019(11) 0.78995(11) 0.7468(2) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.29085(11) 0.79966(11) 0.3987(2) 0.0345(6) Uani 1 1 d . . . . .
N7 N 0.38102(11) 0.77413(11) 0.8123(2) 0.0357(6) Uani 1 1 d . . . . .
N1 N 0.30975(11) 0.69042(11) 0.4550(2) 0.0340(6) Uani 1 1 d . . . . .
F6 F 0.45713(14) 0.44452(14) 0.6393(2) 0.0929(10) Uani 1 1 d . . . . .
N3 N 0.30072(11) 0.85217(11) 0.3913(2) 0.0360(6) Uani 1 1 d . . . . .
N10 N 0.37476(12) 0.52647(11) 0.3845(3) 0.0418(7) Uani 1 1 d . . . . .
F7 F 0.42354(17) 0.35136(17) 0.7228(3) 0.1090(13) Uani 1 1 d . . . . .
C12 C 0.36422(13) 0.72717(13) 0.6510(3) 0.0332(6) Uani 1 1 d . . . . .
N4 N 0.33934(12) 0.85644(12) 0.3311(2) 0.0408(6) Uani 1 1 d . . . . .
C13 C 0.40348(14) 0.73533(13) 0.7576(3) 0.0370(7) Uani 1 1 d . . . . .
H13 H 0.438799 0.717515 0.786671 0.044 Uiso 1 1 calc R U . . .
N9 N 0.3525(2) 0.54635(14) 0.2753(3) 0.0698(11) Uani 1 1 d . . . . .
C19 C 0.5429(4) 0.8690(6) 0.9057(7) 0.048(3) Uani 0.7 1 d . . P A 1
C20 C 0.5039(4) 0.8308(4) 0.9140(6) 0.045(3) Uani 0.7 1 d . . P A 1
N8 N 0.31891(19) 0.58640(14) 0.2864(3) 0.0686(11) Uani 1 1 d . . . . .
C25 C 0.39468(14) 0.43105(13) 0.4494(3) 0.0405(8) Uani 1 1 d D . . . .
C9 C 0.35536(15) 0.55358(15) 0.4663(3) 0.0428(8) Uani 1 1 d . . . . .
H9 H 0.364602 0.547171 0.550046 0.051 Uiso 1 1 calc R U . . .
C8 C 0.31974(14) 0.59204(14) 0.4031(3) 0.0399(7) Uani 1 1 d . . . . .
C2 C 0.32283(14) 0.77047(15) 0.3427(3) 0.0390(7) Uani 1 1 d . . . . .
C11 C 0.36547(14) 0.69159(16) 0.5466(3) 0.0467(9) Uani 1 1 d . . . . .
H11A H 0.394488 0.705466 0.509422 0.056 Uiso 1 1 calc R U . . .
H11B H 0.376096 0.653895 0.575124 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4496(4) 0.8439(4) 0.9142(4) 0.040(3) Uani 0.7 1 d . . P A 1
C14 C 0.40756(15) 0.80135(15) 0.9271(3) 0.0418(8) Uani 1 1 d D . . . .
H14C H 0.427649 0.773687 0.985403 0.050 Uiso 0.140(3) 1 calc R U P A 2
H14D H 0.377875 0.817881 0.958751 0.050 Uiso 0.140(3) 1 calc R U P A 2
H14A H 0.426732 0.773581 0.986184 0.050 Uiso 0.860(3) 1 calc R U P A 1
H14B H 0.378019 0.818914 0.957584 0.050 Uiso 0.860(3) 1 calc R U P A 1
C17 C 0.4755(5) 0.9385(4) 0.8967(5) 0.050(3) Uani 0.7 1 d . . P A 1
C5 C 0.32574(17) 0.93441(19) 0.1880(4) 0.0400(10) Uani 0.860(3) 1 d . . P A 1
C21 C 0.28519(14) 0.63449(14) 0.4434(3) 0.0425(8) Uani 1 1 d . . . . .
H21A H 0.247415 0.635702 0.385615 0.051 Uiso 1 1 calc R U . . .
H21B H 0.280138 0.623296 0.521694 0.051 Uiso 1 1 calc R U . . .
C1 C 0.31647(15) 0.70977(14) 0.3380(3) 0.0421(8) Uani 1 1 d . . . . .
H1A H 0.283045 0.699336 0.272784 0.051 Uiso 1 1 calc R U . . .
H1B H 0.350129 0.692664 0.322108 0.051 Uiso 1 1 calc R U . . .
C27 C 0.33525(15) 0.35062(14) 0.4185(3) 0.0463(8) Uani 1 1 d D . . . .
C18 C 0.5286(5) 0.9232(5) 0.8983(6) 0.052(3) Uani 0.7 1 d . . P A 1
C26 C 0.35351(14) 0.39796(13) 0.3774(3) 0.0399(7) Uani 1 1 d D . . . .
C16 C 0.4371(4) 0.8992(4) 0.9045(5) 0.044(3) Uani 0.7 1 d . . P A 1
C3 C 0.35448(15) 0.80692(16) 0.2995(3) 0.0466(8) Uani 1 1 d . . . . .
H3 H 0.381311 0.799052 0.256510 0.056 Uiso 1 1 calc R U . . .
C24 C 0.41540(16) 0.48199(14) 0.4018(4) 0.0479(9) Uani 1 1 d . . . . .
H24A H 0.451142 0.493896 0.458359 0.058 Uiso 1 1 calc R U . . .
H24B H 0.423250 0.473462 0.324529 0.058 Uiso 1 1 calc R U . . .
C28 C 0.35890(18) 0.33481(15) 0.5358(3) 0.0541(10) Uani 1 1 d D . . . .
C10 C 0.3265(2) 0.9904(2) 0.1718(5) 0.0542(13) Uani 0.860(3) 1 d . . P A 1
H10 H 0.345681 1.013280 0.236086 0.065 Uiso 0.860(3) 1 calc R U P A 1
C30 C 0.41712(18) 0.41389(16) 0.5660(3) 0.0556(10) Uani 1 1 d D . . . .
C4 C 0.35923(15) 0.91014(15) 0.3051(3) 0.0488(9) Uani 1 1 d D . . . .
H4A H 0.400457 0.908542 0.316203 0.059 Uiso 0.140(3) 1 calc R U P A 2
H4B H 0.351883 0.937195 0.362466 0.059 Uiso 0.140(3) 1 calc R U P A 2
H4AA H 0.399096 0.906899 0.303817 0.059 Uiso 0.860(3) 1 calc R U P A 1
H4AB H 0.357806 0.935567 0.370515 0.059 Uiso 0.860(3) 1 calc R U P A 1
C2AA C 0.2703(2) 0.9824(3) -0.0312(5) 0.0621(14) Uani 0.860(3) 1 d . . P A 1
H2AA H 0.251250 0.998842 -0.105162 0.074 Uiso 0.860(3) 1 calc R U P A 1
C3AA C 0.2994(2) 1.0136(3) 0.0620(6) 0.0653(15) Uani 0.860(3) 1 d . . P A 1
H3AA H 0.301286 1.052035 0.051782 0.078 Uiso 0.860(3) 1 calc R U P A 1
C6 C 0.2969(2) 0.9027(2) 0.0915(4) 0.0552(13) Uani 0.860(3) 1 d . . P A 1
H6 H 0.296405 0.864004 0.099606 0.066 Uiso 0.860(3) 1 calc R U P A 1
C29 C 0.4003(2) 0.36676(19) 0.6095(3) 0.0649(12) Uani 1 1 d D . . . .
C1AA C 0.2687(2) 0.9267(2) -0.0167(5) 0.0620(14) Uani 0.860(3) 1 d . . P A 1
H1AA H 0.248287 0.904461 -0.080885 0.074 Uiso 0.860(3) 1 calc R U P A 1
B2 B 0.5011(10) 0.8115(5) 0.249(2) 0.062(2) Uani 0.25 1 d D U P B -1
F11 F 0.4525(11) 0.8380(9) 0.178(2) 0.056(4) Uani 0.25 1 d D U P B -1
F12 F 0.5448(11) 0.8495(10) 0.300(2) 0.066(5) Uani 0.25 1 d D U P B -1
F13 F 0.4855(9) 0.7871(7) 0.3438(15) 0.068(4) Uani 0.25 1 d D U P B -1
F18 F 0.5190(11) 0.7725(8) 0.1788(18) 0.084(5) Uani 0.25 1 d D U P B -1
B2A B 0.5040(8) 0.8392(5) 0.2491(17) 0.059(2) Uani 0.25 1 d D U P C -2
F11A F 0.4555(6) 0.8125(7) 0.1770(12) 0.061(3) Uani 0.25 1 d D . P C -2
F12A F 0.5211(8) 0.8806(6) 0.1806(12) 0.069(3) Uani 0.25 1 d D . P C -2
F13A F 0.4798(7) 0.8605(6) 0.3358(13) 0.075(4) Uani 0.25 1 d D . P C -2
F18A F 0.5416(6) 0.7955(5) 0.3058(13) 0.065(3) Uani 0.25 1 d D U P C -2
B1 B 0.4939(6) 0.6116(5) 0.7033(12) 0.039(4) Uani 0.25 1 d D U P D -1
F14 F 0.4834(4) 0.5786(6) 0.6031(13) 0.079(4) Uani 0.25 1 d D U P D -1
F15 F 0.4927(7) 0.6622(6) 0.6474(11) 0.051(3) Uani 0.25 1 d D U P D -1
F16 F 0.5476(7) 0.6002(10) 0.7748(18) 0.049(6) Uani 0.25 1 d D U P D -1
F17 F 0.4557(11) 0.6145(11) 0.770(3) 0.107(9) Uani 0.25 1 d D U P D -1
B1A B 0.4981(8) 0.6092(6) 0.7504(17) 0.049(4) Uani 0.229(12) 1 d D . . E -2
F14A F 0.5126(10) 0.6197(8) 0.646(2) 0.086(5) Uani 0.181(10) 1 d D . . E -2
F15A F 0.5082(8) 0.6595(6) 0.8059(16) 0.073(4) Uani 0.234(9) 1 d D . . E -2
F16A F 0.5277(4) 0.5674(4) 0.8185(10) 0.056(3) Uani 0.289(10) 1 d D . . E -2
F17A F 0.4408(7) 0.6015(12) 0.727(2) 0.054(4) Uani 0.268(11) 1 d D . . E -2
F19 F 0.3228(4) 0.8349(7) 0.1013(10) 0.068(5) Uani 0.140(3) 1 d D U P A 2
F20 F 0.2720(4) 0.8773(7) -0.1209(14) 0.085(6) Uani 0.140(3) 1 d D U P A 2
F21 F 0.3382(4) 1.0142(7) 0.2499(14) 0.096(7) Uani 0.140(3) 1 d D U P A 2
F22 F 0.2568(5) 0.9887(6) -0.1453(18) 0.101(7) Uani 0.140(3) 1 d D U P A 2
C7 C 0.3315(3) 0.9285(4) 0.1821(13) 0.079(8) Uani 0.140(3) 1 d D U P A 2
C37 C 0.3224(3) 0.9859(4) 0.1632(13) 0.087(8) Uani 0.140(3) 1 d D U P A 2
C22 C 0.2971(4) 1.0059(6) 0.0521(12) 0.090(7) Uani 0.140(3) 1 d D U P A 2
CXD C 0.2799(4) 0.9698(5) -0.0444(14) 0.088(7) Uani 0.140(3) 1 d D U P A 2
CXE C 0.2885(3) 0.9147(5) -0.0269(12) 0.081(7) Uani 0.140(3) 1 d D U P A 2
CXF C 0.3150(3) 0.8937(6) 0.0891(9) 0.079(7) Uani 0.140(3) 1 d D U P A 2
C23 C 0.4320(7) 0.8994(5) 0.9067(2) 0.033(5) Uani 0.3 1 d D U P A 2
H23 H 0.395072 0.909303 0.909466 0.040 Uiso 0.3 1 calc R U P A 2
C31 C 0.4699(8) 0.9397(7) 0.8950(3) 0.033(5) Uani 0.3 1 d D U P A 2
H31 H 0.458794 0.977092 0.889754 0.040 Uiso 0.3 1 calc R U P A 2
C32 C 0.5242(8) 0.9257(8) 0.8909(8) 0.033(5) Uani 0.3 1 d D U P A 2
H32 H 0.550089 0.953236 0.882924 0.040 Uiso 0.3 1 calc R U P A 2
C1A C 0.5401(7) 0.8708(9) 0.8987(11) 0.033(5) Uani 0.3 1 d D U P A 2
H1AB H 0.576977 0.860935 0.896003 0.040 Uiso 0.3 1 calc R U P A 2
C1B C 0.5023(5) 0.8304(8) 0.9105(9) 0.033(5) Uani 0.3 1 d D U P A 2
H1BA H 0.513405 0.793070 0.915713 0.040 Uiso 0.3 1 calc R U P A 2
C1C C 0.4479(6) 0.8446(7) 0.9145(3) 0.033(5) Uani 0.3 1 d D U P A 2
F23 F 0.2918(6) 1.0531(10) 0.047(2) 0.106(7) Uani 0.140(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.098(2) . y
Co1 N5 2.098(2) 7_566 y
Co1 N2 2.125(3) 7_566 y
Co1 N2 2.125(3) . y
Co1 N1 2.231(3) . y
Co1 N1 2.231(2) 7_566 y
F5 C20 1.333(10) . ?
F9 C27 1.330(4) . ?
F10 C26 1.343(4) . ?
F4 C19 1.319(10) . ?
F1 C16 1.401(10) . ?
F2 C17 1.377(10) . ?
N5 N6 1.315(4) . ?
N5 C12 1.359(4) . ?
F3 C18 1.337(11) . ?
F8 C28 1.339(4) . ?
N6 N7 1.335(4) . ?
N2 N3 1.313(4) . ?
N2 C2 1.353(4) . ?
N7 C13 1.341(4) . ?
N7 C14 1.476(4) . ?
N1 C11 1.493(4) . ?
N1 C21 1.486(4) . ?
N1 C1 1.491(4) . ?
F6 C30 1.343(4) . ?
N3 N4 1.329(4) . ?
N10 N9 1.330(5) . ?
N10 C9 1.349(4) . ?
N10 C24 1.455(4) . ?
F7 C29 1.339(5) . ?
C12 C13 1.365(5) . ?
C12 C11 1.500(5) . ?
N4 C3 1.346(5) . ?
N4 C4 1.461(4) . ?
C13 H13 0.9500 . ?
N9 N8 1.310(5) . ?
C19 C20 1.363(9) . ?
C19 C18 1.367(10) . ?
C20 C15 1.377(9) . ?
N8 C8 1.358(5) . ?
C25 C26 1.387(4) . ?
C25 C24 1.507(5) . ?
C25 C30 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.358(5) . ?
C8 C21 1.495(5) . ?
C2 C1 1.491(5) . ?
C2 C3 1.366(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 C14 1.504(11) . ?
C15 C16 1.384(9) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C1C 1.49(2) . ?
C17 C18 1.356(10) . ?
C17 C16 1.370(9) . ?
C5 C10 1.383(7) . ?
C5 C4 1.509(6) . ?
C5 C6 1.390(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C27 C26 1.373(5) . ?
C27 C28 1.384(5) . ?
C3 H3 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 C29 1.383(5) . ?
C10 H10 0.9500 . ?
C10 C3AA 1.390(7) . ?
C30 C29 1.366(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 C7 1.477(15) . ?
C2AA H2AA 0.9500 . ?
C2AA C3AA 1.359(8) . ?
C2AA C1AA 1.372(8) . ?
C3AA H3AA 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1AA 1.391(7) . ?
C1AA H1AA 0.9500 . ?
B2 F11 1.413(13) . ?
B2 F12 1.426(13) . ?
B2 F13 1.397(13) . ?
B2 F18 1.400(13) . ?
B2A F11A 1.421(14) . ?
B2A F12A 1.420(12) . ?
B2A F13A 1.402(13) . ?
B2A F18A 1.450(12) . ?
B1 F14 1.382(11) . ?
B1 F15 1.393(11) . ?
B1 F16 1.387(11) . ?
B1 F17 1.375(11) . ?
B1A F14A 1.374(14) . ?
B1A F15A 1.379(13) . ?
B1A F16A 1.376(13) . ?
B1A F17A 1.376(14) . ?
F19 CXF 1.45(2) . ?
F20 CXE 1.40(2) . ?
F21 C37 1.20(2) . ?
F22 CXD 1.24(2) . ?
C7 C37 1.429(9) . ?
C7 CXF 1.349(9) . ?
C37 C22 1.363(10) . ?
C22 CXD 1.400(10) . ?
C22 F23 1.16(3) . ?
CXD CXE 1.371(9) . ?
CXE CXF 1.424(9) . ?
C23 H23 0.9500 . ?
C23 C31 1.390(10) . ?
C23 C1C 1.392(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(10) . ?
C32 H32 0.9500 . ?
C32 C1A 1.393(10) . ?
C1A H1AB 0.9500 . ?
C1A C1B 1.389(10) . ?
C1B H1BA 0.9500 . ?
C1B C1C 1.397(10) . ?

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
N5 Co1 N5 180.0 . 7_566 y
N5 Co1 N2 91.36(10) 7_566 . y
N5 Co1 N2 88.64(10) . . y
N5 Co1 N2 88.64(10) 7_566 7_566 y
N5 Co1 N2 91.36(10) . 7_566 y
N5 Co1 N1 100.03(9) 7_566 . y
N5 Co1 N1 79.97(9) . . y
N5 Co1 N1 100.03(9) . 7_566 y
N5 Co1 N1 79.97(9) 7_566 7_566 y
N2 Co1 N2 180.0 7_566 . y
N2 Co1 N1 101.48(10) 7_566 . y
N2 Co1 N1 101.48(10) . 7_566 y
N2 Co1 N1 78.52(10) . . y
N2 Co1 N1 78.52(10) 7_566 7_566 y
N1 Co1 N1 180.00(9) . 7_566 y
N6 N5 Co1 134.8(2) . . ?
N6 N5 C12 110.1(2) . . ?
C12 N5 Co1 114.9(2) . . ?
N5 N6 N7 105.6(2) . . ?
N3 N2 Co1 135.9(2) . . ?
N3 N2 C2 109.9(3) . . ?
C2 N2 Co1 113.0(2) . . ?
N6 N7 C13 112.3(3) . . ?
N6 N7 C14 120.2(3) . . ?
C13 N7 C14 127.4(3) . . ?
C11 N1 Co1 111.04(19) . . ?
C21 N1 Co1 110.04(19) . . ?
C21 N1 C11 110.9(3) . . ?
C21 N1 C1 110.6(3) . . ?
C1 N1 Co1 104.48(19) . . ?
C1 N1 C11 109.6(3) . . ?
N2 N3 N4 106.4(3) . . ?
N9 N10 C9 111.1(3) . . ?
N9 N10 C24 119.8(3) . . ?
C9 N10 C24 129.2(3) . . ?
N5 C12 C13 107.5(3) . . ?
N5 C12 C11 121.5(3) . . ?
C13 C12 C11 130.9(3) . . ?
N3 N4 C3 111.3(3) . . ?
N3 N4 C4 120.5(3) . . ?
C3 N4 C4 128.2(3) . . ?
N7 C13 C12 104.5(3) . . ?
N7 C13 H13 127.7 . . ?
C12 C13 H13 127.7 . . ?
N8 N9 N10 106.7(3) . . ?
F4 C19 C20 122.2(9) . . ?
F4 C19 C18 118.3(9) . . ?
C20 C19 C18 119.5(7) . . ?
F5 C20 C19 118.3(7) . . ?
F5 C20 C15 118.6(7) . . ?
C19 C20 C15 123.1(7) . . ?
N9 N8 C8 109.6(3) . . ?
C26 C25 C24 121.7(3) . . ?
C30 C25 C26 116.6(3) . . ?
C30 C25 C24 121.7(3) . . ?
N10 C9 H9 127.5 . . ?
N10 C9 C8 105.0(3) . . ?
C8 C9 H9 127.5 . . ?
N8 C8 C9 107.6(3) . . ?
N8 C8 C21 121.8(3) . . ?
C9 C8 C21 130.6(3) . . ?
N2 C2 C1 118.2(3) . . ?
N2 C2 C3 107.3(3) . . ?
C3 C2 C1 134.5(3) . . ?
N1 C11 C12 111.8(3) . . ?
N1 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C20 C15 C14 122.5(6) . . ?
C20 C15 C16 115.0(7) . . ?
C16 C15 C14 122.5(6) . . ?
N7 C14 C15 111.8(3) . . ?
N7 C14 H14C 109.2 . . ?
N7 C14 H14D 109.2 . . ?
N7 C14 H14A 109.3 . . ?
N7 C14 H14B 109.3 . . ?
N7 C14 C1C 112.1(2) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14C C14 H14D 107.9 . . ?
H14A C14 H14B 107.9 . . ?
C1C C14 H14C 109.2 . . ?
C1C C14 H14D 109.2 . . ?
C18 C17 F2 123.4(9) . . ?
C18 C17 C16 119.2(7) . . ?
C16 C17 F2 117.4(9) . . ?
C10 C5 C4 119.2(4) . . ?
C10 C5 C6 117.7(4) . . ?
C6 C5 C4 122.9(4) . . ?
N1 C21 C8 114.4(3) . . ?
N1 C21 H21A 108.6 . . ?
N1 C21 H21B 108.6 . . ?
C8 C21 H21A 108.6 . . ?
C8 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
F9 C27 C26 121.2(3) . . ?
F9 C27 C28 119.6(3) . . ?
C26 C27 C28 119.2(3) . . ?
F3 C18 C19 122.8(10) . . ?
F3 C18 C17 117.2(10) . . ?
C17 C18 C19 120.0(7) . . ?
F10 C26 C25 119.3(3) . . ?
F10 C26 C27 118.3(3) . . ?
C27 C26 C25 122.4(3) . . ?
C15 C16 F1 117.3(6) . . ?
C17 C16 F1 119.5(7) . . ?
C17 C16 C15 123.1(7) . . ?
N4 C3 C2 105.0(3) . . ?
N4 C3 H3 127.5 . . ?
C2 C3 H3 127.5 . . ?
N10 C24 C25 112.3(3) . . ?
N10 C24 H24A 109.2 . . ?
N10 C24 H24B 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
F8 C28 C27 119.9(4) . . ?
F8 C28 C29 120.4(4) . . ?
C29 C28 C27 119.7(3) . . ?
C5 C10 H10 119.8 . . ?
C5 C10 C3AA 120.4(5) . . ?
C3AA C10 H10 119.8 . . ?
F6 C30 C25 118.9(3) . . ?
F6 C30 C29 118.6(4) . . ?
C29 C30 C25 122.5(3) . . ?
N4 C4 C5 114.0(3) . . ?
N4 C4 H4A 109.1 . . ?
N4 C4 H4B 109.1 . . ?
N4 C4 H4AA 108.7 . . ?
N4 C4 H4AB 108.7 . . ?
N4 C4 C7 112.3(4) . . ?
C5 C4 H4AA 108.7 . . ?
C5 C4 H4AB 108.7 . . ?
H4A C4 H4B 107.9 . . ?
H4AA C4 H4AB 107.6 . . ?
C7 C4 H4A 109.1 . . ?
C7 C4 H4B 109.1 . . ?
C3AA C2AA H2AA 120.5 . . ?
C3AA C2AA C1AA 119.0(5) . . ?
C1AA C2AA H2AA 120.5 . . ?
C10 C3AA H3AA 119.3 . . ?
C2AA C3AA C10 121.5(5) . . ?
C2AA C3AA H3AA 119.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1AA 121.0(5) . . ?
C1AA C6 H6 119.5 . . ?
F7 C29 C28 119.9(4) . . ?
F7 C29 C30 120.6(4) . . ?
C30 C29 C28 119.5(4) . . ?
C2AA C1AA C6 120.4(5) . . ?
C2AA C1AA H1AA 119.8 . . ?
C6 C1AA H1AA 119.8 . . ?
F11 B2 F12 111.9(11) . . ?
F13 B2 F11 106.6(16) . . ?
F13 B2 F12 106.5(14) . . ?
F13 B2 F18 111.4(11) . . ?
F18 B2 F11 108.8(14) . . ?
F18 B2 F12 111.5(17) . . ?
F11A B2A F18A 105.2(10) . . ?
F12A B2A F11A 109.1(13) . . ?
F12A B2A F18A 121.9(15) . . ?
F13A B2A F11A 98.0(13) . . ?
F13A B2A F12A 112.8(11) . . ?
F13A B2A F18A 106.9(12) . . ?
F14 B1 F15 98.6(12) . . ?
F14 B1 F16 108.5(12) . . ?
F16 B1 F15 110.7(13) . . ?
F17 B1 F14 120.4(18) . . ?
F17 B1 F15 106.6(12) . . ?
F17 B1 F16 111.1(15) . . ?
F14A B1A F15A 100.8(15) . . ?
F14A B1A F16A 114.9(15) . . ?
F14A B1A F17A 110.2(17) . . ?
F16A B1A F15A 113.1(15) . . ?
F16A B1A F17A 111.6(15) . . ?
F17A B1A F15A 105.3(15) . . ?
C37 C7 C4 117.4(6) . . ?
CXF C7 C4 122.9(7) . . ?
CXF C7 C37 119.7(10) . . ?
F21 C37 C7 115.8(8) . . ?
F21 C37 C22 123.5(9) . . ?
C22 C37 C7 120.7(10) . . ?
C37 C22 CXD 119.7(10) . . ?
F23 C22 C37 114.8(16) . . ?
F23 C22 CXD 125.5(16) . . ?
F22 CXD C22 119.0(7) . . ?
F22 CXD CXE 121.1(7) . . ?
CXE CXD C22 119.9(10) . . ?
F20 CXE CXF 117.9(6) . . ?
CXD CXE F20 121.6(7) . . ?
CXD CXE CXF 120.5(10) . . ?
C7 CXF F19 122.9(7) . . ?
C7 CXF CXE 119.5(10) . . ?
CXE CXF F19 117.6(6) . . ?
C31 C23 H23 119.9 . . ?
C31 C23 C1C 120.2(10) . . ?
C1C C23 H23 119.9 . . ?
C23 C31 H31 119.8 . . ?
C23 C31 C32 120.4(10) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.3 . . ?
C1A C32 C31 119.4(9) . . ?
C1A C32 H32 120.3 . . ?
C32 C1A H1AB 119.8 . . ?
C1B C1A C32 120.4(10) . . ?
C1B C1A H1AB 119.8 . . ?
C1A C1B H1BA 119.9 . . ?
C1A C1B C1C 120.1(10) . . ?
C1C C1B H1BA 119.9 . . ?
C23 C1C C14 120.4(7) . . ?
C23 C1C C1B 119.6(10) . . ?
C1B C1C C14 120.0(7) . . ?

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 N5 N6 N7 173.1(2) . . . . ?
Co1 N5 C12 C13 -174.0(2) . . . . ?
Co1 N5 C12 C11 8.7(4) . . . . ?
Co1 N2 N3 N4 166.0(2) . . . . ?
Co1 N2 C2 C1 12.0(4) . . . . ?
Co1 N2 C2 C3 -169.2(2) . . . . ?
Co1 N1 C11 C12 6.9(4) . . . . ?
Co1 N1 C21 C8 175.1(2) . . . . ?
Co1 N1 C1 C2 43.3(3) . . . . ?
F5 C20 C15 C14 2.6(7) . . . . ?
F5 C20 C15 C16 -178.9(5) . . . . ?
F9 C27 C26 F10 -0.4(5) . . . . ?
F9 C27 C26 C25 -179.6(3) . . . . ?
F9 C27 C28 F8 -0.5(5) . . . . ?
F9 C27 C28 C29 179.2(4) . . . . ?
F4 C19 C20 F5 1.7(7) . . . . ?
F4 C19 C20 C15 -177.6(6) . . . . ?
F4 C19 C18 F3 -0.2(7) . . . . ?
F4 C19 C18 C17 176.9(6) . . . . ?
F2 C17 C18 F3 -2.1(8) . . . . ?
F2 C17 C18 C19 -179.3(5) . . . . ?
F2 C17 C16 F1 -2.2(7) . . . . ?
F2 C17 C16 C15 -179.6(5) . . . . ?
N5 N6 N7 C13 0.0(4) . . . . ?
N5 N6 N7 C14 176.2(3) . . . . ?
N5 C12 C13 N7 -1.1(4) . . . . ?
N5 C12 C11 N1 -10.6(5) . . . . ?
F8 C28 C29 F7 0.2(7) . . . . ?
F8 C28 C29 C30 -179.7(4) . . . . ?
N6 N5 C12 C13 1.1(4) . . . . ?
N6 N5 C12 C11 -176.2(3) . . . . ?
N6 N7 C13 C12 0.7(4) . . . . ?
N6 N7 C14 C15 -98.8(5) . . . . ?
N6 N7 C14 C1C -97.1(5) . . . . ?
N2 N3 N4 C3 0.0(4) . . . . ?
N2 N3 N4 C4 178.9(3) . . . . ?
N2 C2 C1 N1 -39.4(4) . . . . ?
N2 C2 C3 N4 -0.6(4) . . . . ?
N7 C14 C1C C23 99.8(4) . . . . ?
N7 C14 C1C C1B -80.2(4) . . . . ?
F6 C30 C29 F7 -0.4(7) . . . . ?
F6 C30 C29 C28 179.5(4) . . . . ?
N3 N2 C2 C1 -178.2(3) . . . . ?
N3 N2 C2 C3 0.6(4) . . . . ?
N3 N4 C3 C2 0.3(4) . . . . ?
N3 N4 C4 C5 -90.3(4) . . . . ?
N3 N4 C4 C7 -99.4(4) . . . . ?
N10 N9 N8 C8 -0.1(5) . . . . ?
N10 C9 C8 N8 0.3(4) . . . . ?
N10 C9 C8 C21 179.8(3) . . . . ?
C12 N5 N6 N7 -0.7(3) . . . . ?
N4 C4 C7 C37 147.3(3) . . . . ?
N4 C4 C7 CXF -32.7(3) . . . . ?
C13 N7 C14 C15 76.8(5) . . . . ?
C13 N7 C14 C1C 78.6(6) . . . . ?
C13 C12 C11 N1 172.8(3) . . . . ?
N9 N10 C9 C8 -0.4(4) . . . . ?
N9 N10 C24 C25 -117.4(4) . . . . ?
N9 N8 C8 C9 -0.1(5) . . . . ?
N9 N8 C8 C21 -179.7(4) . . . . ?
C19 C20 C15 C14 -178.1(4) . . . . ?
C19 C20 C15 C16 0.4(7) . . . . ?
C20 C19 C18 F3 -178.5(5) . . . . ?
C20 C19 C18 C17 -1.4(8) . . . . ?
C20 C15 C14 N7 -81.8(5) . . . . ?
C20 C15 C16 F1 -178.2(4) . . . . ?
C20 C15 C16 C17 -0.8(7) . . . . ?
N8 C8 C21 N1 -79.7(4) . . . . ?
C25 C30 C29 F7 179.4(4) . . . . ?
C25 C30 C29 C28 -0.7(7) . . . . ?
C9 N10 N9 N8 0.3(5) . . . . ?
C9 N10 C24 C25 64.1(5) . . . . ?
C9 C8 C21 N1 100.8(4) . . . . ?
C2 N2 N3 N4 -0.4(3) . . . . ?
C11 N1 C21 C8 -61.7(4) . . . . ?
C11 N1 C1 C2 -75.8(3) . . . . ?
C11 C12 C13 N7 175.9(4) . . . . ?
C14 N7 C13 C12 -175.2(3) . . . . ?
C14 C15 C16 F1 0.4(7) . . . . ?
C14 C15 C16 C17 177.8(4) . . . . ?
C5 C10 C3AA C2AA 1.8(8) . . . . ?
C5 C6 C1AA C2AA 1.9(8) . . . . ?
C21 N1 C11 C12 -115.8(3) . . . . ?
C21 N1 C1 C2 161.7(3) . . . . ?
C1 N1 C11 C12 121.8(3) . . . . ?
C1 N1 C21 C8 60.2(4) . . . . ?
C1 C2 C3 N4 178.0(4) . . . . ?
C27 C28 C29 F7 -179.6(4) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C18 C19 C20 F5 179.9(5) . . . . ?
C18 C19 C20 C15 0.7(7) . . . . ?
C18 C17 C16 F1 177.4(5) . . . . ?
C18 C17 C16 C15 0.1(8) . . . . ?
C26 C25 C24 N10 74.4(4) . . . . ?
C26 C25 C30 F6 -180.0(4) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C27 C28 F8 -179.6(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C16 C15 C14 N7 99.8(5) . . . . ?
C16 C17 C18 F3 178.3(5) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C3 N4 C4 C5 88.4(5) . . . . ?
C3 N4 C4 C7 79.2(4) . . . . ?
C3 C2 C1 N1 142.1(4) . . . . ?
C24 N10 N9 N8 -178.4(4) . . . . ?
C24 N10 C9 C8 178.2(3) . . . . ?
C24 C25 C26 F10 -1.0(5) . . . . ?
C24 C25 C26 C27 178.2(3) . . . . ?
C24 C25 C30 F6 2.2(6) . . . . ?
C24 C25 C30 C29 -177.6(4) . . . . ?
C28 C27 C26 F10 178.7(3) . . . . ?
C28 C27 C26 C25 -0.5(5) . . . . ?
C10 C5 C4 N4 157.5(4) . . . . ?
C10 C5 C6 C1AA -1.4(7) . . . . ?
C30 C25 C26 F10 -178.9(3) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C30 C25 C24 N10 -107.8(4) . . . . ?
C4 N4 C3 C2 -178.4(3) . . . . ?
C4 C5 C10 C3AA 175.3(4) . . . . ?
C4 C5 C6 C1AA -177.0(5) . . . . ?
C4 C7 C37 F21 0.00(10) . . . . ?
C4 C7 C37 C22 180.00(7) . . . . ?
C4 C7 CXF F19 0.00(13) . . . . ?
C4 C7 CXF CXE 180.00(7) . . . . ?
C3AA C2AA C1AA C6 -0.4(8) . . . . ?
C6 C5 C10 C3AA -0.4(7) . . . . ?
C6 C5 C4 N4 -27.0(6) . . . . ?
C1AA C2AA C3AA C10 -1.4(8) . . . . ?
F20 CXE CXF F19 0.00(11) . . . . ?
F20 CXE CXF C7 180.00(7) . . . . ?
F21 C37 C22 CXD 180.00(7) . . . . ?
F21 C37 C22 F23 0.00(13) . . . . ?
F22 CXD CXE F20 0.00(13) . . . . ?
F22 CXD CXE CXF 180.00(8) . . . . ?
C7 C37 C22 CXD 0.00(13) . . . . ?
C7 C37 C22 F23 180.00(9) . . . . ?
C37 C7 CXF F19 180.00(8) . . . . ?
C37 C7 CXF CXE 0.00(12) . . . . ?
C37 C22 CXD F22 180.00(8) . . . . ?
C37 C22 CXD CXE 0.00(13) . . . . ?
C22 CXD CXE F20 180.00(7) . . . . ?
C22 CXD CXE CXF 0.00(13) . . . . ?
CXD CXE CXF F19 180.00(8) . . . . ?
CXD CXE CXF C7 0.00(13) . . . . ?
CXF C7 C37 F21 180.00(7) . . . . ?
CXF C7 C37 C22 0.00(13) . . . . ?
C23 C31 C32 C1A 0.00(7) . . . . ?
C31 C23 C1C C14 180.00(3) . . . . ?
C31 C23 C1C C1B 0.00(7) . . . . ?
C31 C32 C1A C1B 0.00(9) . . . . ?
C32 C1A C1B C1C 0.00(10) . . . . ?
C1A C1B C1C C14 180.00(5) . . . . ?
C1A C1B C1C C23 0.00(9) . . . . ?
C1C C23 C31 C32 0.00(4) . . . . ?
F23 C22 CXD F22 0.00(14) . . . . ?
F23 C22 CXD CXE 180.00(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bip333_a
_database_code_depnum_ccdc_archive 'CCDC 1869731'
loop_
_audit_author_name
_audit_author_address
'Lisa Suntrup'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H30 B2 Co F38 N20'
_chemical_formula_weight         1833.59

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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.8479(11)
_cell_length_b                   9.3920(8)
_cell_length_c                   24.1324(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.601(3)
_cell_angle_gamma                90
_cell_volume                     3475.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6355
_cell_measurement_theta_min      2.337
_cell_measurement_theta_max      27.533

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_F_000             1818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48490
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7969
_reflns_number_gt                6355
_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       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
'Platon/SQUEEZE finds a void of 49 Ang3 with a content of 2 electrons.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.8227P] 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         7969
_refine_ls_number_parameters     584
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.5000 0.0000 0.5000 0.01252(8) Uani 1 2 d S . P . .
F10 F 0.46161(8) -0.43172(13) 0.64144(4) 0.0309(3) Uani 1 1 d . . . . .
F11 F 0.34985(8) -0.46171(17) 0.70803(6) 0.0453(4) Uani 1 1 d . . . . .
F12 F 0.40401(8) -0.41117(17) 0.82244(6) 0.0449(4) Uani 1 1 d . . . . .
F13 F 0.57144(8) -0.32702(15) 0.86964(5) 0.0357(3) Uani 1 1 d . . . . .
F14 F 0.68286(7) -0.29727(14) 0.80313(5) 0.0312(3) Uani 1 1 d . . . . .
F20 F 0.41367(8) -0.05693(13) 0.69399(5) 0.0336(3) Uani 1 1 d . . . . .
F21 F 0.49039(9) -0.04059(14) 0.80741(5) 0.0408(3) Uani 1 1 d . . . . .
F22 F 0.43453(9) 0.15267(17) 0.87329(5) 0.0470(4) Uani 1 1 d . . . . .
F23 F 0.29868(9) 0.32736(17) 0.82570(6) 0.0500(4) Uani 1 1 d . . . . .
F24 F 0.22377(7) 0.31586(13) 0.71272(5) 0.0342(3) Uani 1 1 d . . . . .
F30 F 0.92476(9) 0.55336(14) 0.52023(6) 0.0412(3) Uani 1 1 d . . . . .
F31 F 0.96836(10) 0.72307(17) 0.44098(6) 0.0507(4) Uani 1 1 d . . . . .
F32 F 0.92553(8) 1.00441(15) 0.43616(5) 0.0390(3) Uani 1 1 d . . . . .
F33 F 0.84056(8) 1.11392(13) 0.51038(5) 0.0363(3) Uani 1 1 d . . . . .
F34 F 0.79428(8) 0.94452(14) 0.58804(5) 0.0350(3) Uani 1 1 d . . . . .
N1 N 0.57599(9) 0.18625(16) 0.54452(6) 0.0151(3) Uani 1 1 d . . . . .
N10 N 0.56713(9) -0.09377(16) 0.57627(6) 0.0158(3) Uani 1 1 d . . . . .
N11 N 0.57043(10) -0.22538(16) 0.59545(6) 0.0176(3) Uani 1 1 d . . . . .
N12 N 0.62402(9) -0.22126(16) 0.64814(6) 0.0169(3) Uani 1 1 d . . . . .
N20 N 0.41250(9) 0.09019(16) 0.54466(6) 0.0155(3) Uani 1 1 d . . . . .
N21 N 0.35056(9) 0.04173(17) 0.56704(6) 0.0185(3) Uani 1 1 d . . . . .
N22 N 0.33542(9) 0.14608(17) 0.60136(6) 0.0177(3) Uani 1 1 d . . . . .
N30 N 0.64425(10) 0.49858(18) 0.50685(8) 0.0292(4) Uani 1 1 d . . . . .
N31 N 0.69483(10) 0.60522(18) 0.52975(8) 0.0304(4) Uani 1 1 d . . . . .
N32 N 0.76409(10) 0.54896(17) 0.56687(6) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.62415(12) 0.1488(2) 0.60461(8) 0.0220(4) Uani 1 1 d . . . . .
H10A H 0.6863 0.1750 0.6108 0.026 Uiso 1 1 calc R U . . .
H10B H 0.5999 0.2042 0.6319 0.026 Uiso 1 1 calc R U . . .
C11 C 0.61734(11) -0.0065(2) 0.61614(7) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.65403(11) -0.0888(2) 0.66300(7) 0.0194(4) Uani 1 1 d . . . . .
H12 H 0.6921 -0.0590 0.6981 0.023 Uiso 1 1 calc R U . . .
C13 C 0.63878(12) -0.3516(2) 0.68311(7) 0.0191(4) Uani 1 1 d . . . . .
H13A H 0.6991 -0.3514 0.7077 0.023 Uiso 1 1 calc R U . . .
H13B H 0.6321 -0.4357 0.6577 0.023 Uiso 1 1 calc R U . . .
C14 C 0.57549(11) -0.36205(18) 0.72015(7) 0.0165(3) Uani 1 1 d . . . . .
C15 C 0.48992(12) -0.4031(2) 0.69784(7) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.43219(12) -0.4187(2) 0.73134(9) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.45937(13) -0.3938(2) 0.78918(9) 0.0270(4) Uani 1 1 d . . . . .
C18 C 0.54414(13) -0.3521(2) 0.81299(7) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.60045(11) -0.3366(2) 0.77843(7) 0.0187(4) Uani 1 1 d . . . . .
C20 C 0.50844(11) 0.29553(19) 0.54536(7) 0.0175(4) Uani 1 1 d . . . . .
H20A H 0.4856 0.3363 0.5066 0.021 Uiso 1 1 calc R U . . .
H20B H 0.5336 0.3736 0.5720 0.021 Uiso 1 1 calc R U . . .
C21 C 0.43687(11) 0.22318(19) 0.56478(7) 0.0169(4) Uani 1 1 d . . . . .
C22 C 0.38743(11) 0.2598(2) 0.60140(7) 0.0181(4) Uani 1 1 d . . . . .
H22 H 0.3892 0.3461 0.6222 0.022 Uiso 1 1 calc R U . . .
C23 C 0.27362(11) 0.1205(2) 0.63638(7) 0.0206(4) Uani 1 1 d . . . . .
H23A H 0.2474 0.0248 0.6276 0.025 Uiso 1 1 calc R U . . .
H23B H 0.2261 0.1916 0.6265 0.025 Uiso 1 1 calc R U . . .
C24 C 0.31736(11) 0.1299(2) 0.69968(7) 0.0185(4) Uani 1 1 d . . . . .
C25 C 0.38549(12) 0.0405(2) 0.72575(8) 0.0218(4) Uani 1 1 d . . . . .
C26 C 0.42525(13) 0.0476(2) 0.78351(8) 0.0259(4) Uani 1 1 d . . . . .
C27 C 0.39645(14) 0.1454(2) 0.81703(8) 0.0293(5) Uani 1 1 d . . . . .
C28 C 0.32837(13) 0.2348(2) 0.79286(9) 0.0297(5) Uani 1 1 d . . . . .
C29 C 0.29039(12) 0.2269(2) 0.73490(8) 0.0229(4) Uani 1 1 d . . . . .
C30 C 0.63671(11) 0.2358(2) 0.51031(8) 0.0186(4) Uani 1 1 d . . . . .
H30A H 0.6035 0.2451 0.4698 0.022 Uiso 1 1 calc R U . . .
H30B H 0.6818 0.1618 0.5120 0.022 Uiso 1 1 calc R U . . .
C31 C 0.68141(11) 0.3747(2) 0.52939(7) 0.0174(4) Uani 1 1 d . . . . .
C32 C 0.75856(12) 0.4064(2) 0.56735(8) 0.0234(4) Uani 1 1 d . . . . .
H32 H 0.7996 0.3416 0.5894 0.028 Uiso 1 1 calc R U . . .
C33 C 0.83237(13) 0.6453(2) 0.59845(8) 0.0265(4) Uani 1 1 d . . . . .
H33A H 0.8831 0.5893 0.6198 0.032 Uiso 1 1 calc R U . . .
H33B H 0.8099 0.7015 0.6264 0.032 Uiso 1 1 calc R U . . .
C34 C 0.86015(11) 0.7444(2) 0.55700(8) 0.0218(4) Uani 1 1 d . . . . .
C35 C 0.90439(12) 0.6922(2) 0.51860(9) 0.0270(4) Uani 1 1 d . . . . .
C36 C 0.92662(13) 0.7777(3) 0.47809(9) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.90471(12) 0.9193(2) 0.47546(8) 0.0270(4) Uani 1 1 d . . . . .
C38 C 0.86138(12) 0.9753(2) 0.51313(8) 0.0247(4) Uani 1 1 d . . . . .
C39 C 0.83910(12) 0.8871(2) 0.55333(8) 0.0234(4) Uani 1 1 d . . . . .
B1 B 0.60109(14) 0.2668(2) 0.75355(9) 0.0236(5) Uani 1 1 d . . . . .
F1A F 0.5732(3) 0.3139(4) 0.80037(12) 0.0416(10) Uani 0.884(11) 1 d . . P A 1
F2A F 0.6372(2) 0.1311(4) 0.76366(16) 0.0375(7) Uani 0.884(11) 1 d . . P A 1
F3A F 0.53141(17) 0.2687(3) 0.70629(8) 0.0404(7) Uani 0.884(11) 1 d . . P A 1
F4A F 0.66640(14) 0.3570(2) 0.74381(19) 0.0440(8) Uani 0.884(11) 1 d . . P A 1
F1B F 0.552(2) 0.299(4) 0.7907(17) 0.074(11) Uani 0.116(11) 1 d . . P A 2
F2B F 0.5581(14) 0.3108(18) 0.6967(6) 0.034(4) Uani 0.116(11) 1 d . U P A 2
F3B F 0.6744(11) 0.329(3) 0.7721(12) 0.055(5) Uani 0.116(11) 1 d . . P A 2
F4B F 0.601(2) 0.116(3) 0.7546(15) 0.052(7) Uani 0.116(11) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N10 2.0755(14) . ?
Co1 N10 2.0756(14) 3_656 ?
Co1 N20 2.1342(14) 3_656 ?
Co1 N20 2.1342(14) . ?
Co1 N1 2.2388(14) . ?
Co1 N1 2.2388(14) 3_656 ?
F10 C15 1.348(2) . ?
F11 C16 1.346(2) . ?
F12 C17 1.340(2) . ?
F13 C18 1.346(2) . ?
F14 C19 1.343(2) . ?
F20 C25 1.341(2) . ?
F21 C26 1.336(2) . ?
F22 C27 1.341(2) . ?
F23 C28 1.339(2) . ?
F24 C29 1.347(2) . ?
F30 C35 1.341(2) . ?
F31 C36 1.342(2) . ?
F32 C37 1.343(2) . ?
F33 C38 1.341(2) . ?
F34 C39 1.341(2) . ?
N1 C20 1.487(2) . ?
N1 C30 1.491(2) . ?
N1 C10 1.501(2) . ?
N10 N11 1.316(2) . ?
N10 C11 1.358(2) . ?
N11 N12 1.340(2) . ?
N12 C12 1.348(2) . ?
N12 C13 1.471(2) . ?
N20 N21 1.315(2) . ?
N20 C21 1.360(2) . ?
N21 N22 1.343(2) . ?
N22 C22 1.349(2) . ?
N22 C23 1.466(2) . ?
N30 N31 1.314(2) . ?
N30 C31 1.355(2) . ?
N31 N32 1.338(2) . ?
N32 C32 1.342(3) . ?
N32 C33 1.468(2) . ?
C10 C11 1.493(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.372(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.382(2) . ?
C14 C19 1.382(2) . ?
C15 C16 1.373(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.374(3) . ?
C20 C21 1.495(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.365(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.513(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.385(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.376(3) . ?
C28 C29 1.378(3) . ?
C30 C31 1.500(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.363(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.511(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.379(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.378(3) . ?
C36 C37 1.373(3) . ?
C37 C38 1.374(3) . ?
C38 C39 1.387(3) . ?
B1 F3B 1.278(17) . ?
B1 F1B 1.36(3) . ?
B1 F3A 1.373(3) . ?
B1 F1A 1.385(4) . ?
B1 F2A 1.393(4) . ?
B1 F4A 1.402(3) . ?
B1 F4B 1.41(3) . ?
B1 F2B 1.431(15) . ?

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
N10 Co1 N10 180.00(5) . 3_656 ?
N10 Co1 N20 91.51(5) . 3_656 ?
N10 Co1 N20 88.49(5) 3_656 3_656 ?
N10 Co1 N20 88.49(5) . . ?
N10 Co1 N20 91.51(5) 3_656 . ?
N20 Co1 N20 180.00(9) 3_656 . ?
N10 Co1 N1 79.20(5) . . ?
N10 Co1 N1 100.80(5) 3_656 . ?
N20 Co1 N1 102.30(5) 3_656 . ?
N20 Co1 N1 77.70(5) . . ?
N10 Co1 N1 100.80(5) . 3_656 ?
N10 Co1 N1 79.20(5) 3_656 3_656 ?
N20 Co1 N1 77.70(5) 3_656 3_656 ?
N20 Co1 N1 102.30(5) . 3_656 ?
N1 Co1 N1 180.00(5) . 3_656 ?
C20 N1 C30 111.08(13) . . ?
C20 N1 C10 109.96(14) . . ?
C30 N1 C10 111.48(13) . . ?
C20 N1 Co1 104.11(10) . . ?
C30 N1 Co1 108.79(10) . . ?
C10 N1 Co1 111.19(10) . . ?
N11 N10 C11 110.69(14) . . ?
N11 N10 Co1 132.56(11) . . ?
C11 N10 Co1 116.74(12) . . ?
N10 N11 N12 105.44(14) . . ?
N11 N12 C12 112.07(14) . . ?
N11 N12 C13 119.43(15) . . ?
C12 N12 C13 128.38(15) . . ?
N21 N20 C21 110.19(14) . . ?
N21 N20 Co1 135.83(12) . . ?
C21 N20 Co1 112.49(11) . . ?
N20 N21 N22 105.58(14) . . ?
N21 N22 C22 111.97(14) . . ?
N21 N22 C23 119.02(15) . . ?
C22 N22 C23 128.77(15) . . ?
N31 N30 C31 109.18(15) . . ?
N30 N31 N32 106.91(15) . . ?
N31 N32 C32 110.82(15) . . ?
N31 N32 C33 118.48(16) . . ?
C32 N32 C33 130.68(17) . . ?
C11 C10 N1 111.48(14) . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N10 C11 C12 107.15(16) . . ?
N10 C11 C10 120.94(15) . . ?
C12 C11 C10 131.91(16) . . ?
N12 C12 C11 104.65(15) . . ?
N12 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
N12 C13 C14 111.20(14) . . ?
N12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C19 116.47(16) . . ?
C15 C14 C13 121.47(16) . . ?
C19 C14 C13 122.02(16) . . ?
F10 C15 C16 118.14(16) . . ?
F10 C15 C14 119.54(16) . . ?
C16 C15 C14 122.31(17) . . ?
F11 C16 C15 120.37(18) . . ?
F11 C16 C17 119.90(17) . . ?
C15 C16 C17 119.71(17) . . ?
F12 C17 C16 120.21(18) . . ?
F12 C17 C18 120.10(18) . . ?
C16 C17 C18 119.69(17) . . ?
F13 C18 C19 120.40(17) . . ?
F13 C18 C17 120.19(17) . . ?
C19 C18 C17 119.40(17) . . ?
F14 C19 C18 117.86(16) . . ?
F14 C19 C14 119.71(16) . . ?
C18 C19 C14 122.42(17) . . ?
N1 C20 C21 107.23(14) . . ?
N1 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
N1 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
N20 C21 C22 107.77(15) . . ?
N20 C21 C20 118.35(15) . . ?
C22 C21 C20 133.87(17) . . ?
N22 C22 C21 104.49(16) . . ?
N22 C22 H22 127.8 . . ?
C21 C22 H22 127.8 . . ?
N22 C23 C24 111.71(14) . . ?
N22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C29 C24 C25 116.43(17) . . ?
C29 C24 C23 121.64(17) . . ?
C25 C24 C23 121.92(16) . . ?
F20 C25 C26 118.54(17) . . ?
F20 C25 C24 119.17(16) . . ?
C26 C25 C24 122.29(18) . . ?
F21 C26 C27 119.66(18) . . ?
F21 C26 C25 120.85(18) . . ?
C27 C26 C25 119.48(18) . . ?
F22 C27 C26 119.88(19) . . ?
F22 C27 C28 120.17(19) . . ?
C26 C27 C28 119.95(18) . . ?
F23 C28 C27 120.04(18) . . ?
F23 C28 C29 120.46(19) . . ?
C27 C28 C29 119.49(18) . . ?
F24 C29 C28 117.89(17) . . ?
F24 C29 C24 119.75(17) . . ?
C28 C29 C24 122.35(18) . . ?
N1 C30 C31 114.96(14) . . ?
N1 C30 H30A 108.5 . . ?
C31 C30 H30A 108.5 . . ?
N1 C30 H30B 108.5 . . ?
C31 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
N30 C31 C32 107.88(16) . . ?
N30 C31 C30 120.00(15) . . ?
C32 C31 C30 132.11(17) . . ?
N32 C32 C31 105.19(17) . . ?
N32 C32 H32 127.4 . . ?
C31 C32 H32 127.4 . . ?
N32 C33 C34 109.61(15) . . ?
N32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
N32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 117.15(18) . . ?
C39 C34 C33 122.35(18) . . ?
C35 C34 C33 120.41(19) . . ?
F30 C35 C36 118.98(19) . . ?
F30 C35 C34 118.89(18) . . ?
C36 C35 C34 122.1(2) . . ?
F31 C36 C37 120.06(19) . . ?
F31 C36 C35 120.5(2) . . ?
C37 C36 C35 119.39(19) . . ?
F32 C37 C36 120.33(19) . . ?
F32 C37 C38 119.5(2) . . ?
C36 C37 C38 120.19(18) . . ?
F33 C38 C37 119.77(18) . . ?
F33 C38 C39 120.77(18) . . ?
C37 C38 C39 119.45(19) . . ?
F34 C39 C34 120.58(17) . . ?
F34 C39 C38 117.71(18) . . ?
C34 C39 C38 121.69(18) . . ?
F3B B1 F1B 106.7(18) . . ?
F3A B1 F1A 108.6(2) . . ?
F3A B1 F2A 111.5(2) . . ?
F1A B1 F2A 110.5(3) . . ?
F3A B1 F4A 109.01(19) . . ?
F1A B1 F4A 110.2(3) . . ?
F2A B1 F4A 107.1(2) . . ?
F3B B1 F4B 117.5(13) . . ?
F1B B1 F4B 102(2) . . ?
F3B B1 F2B 111.9(10) . . ?
F1B B1 F2B 110.8(16) . . ?
F4B B1 F2B 107.6(14) . . ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_bip521_a
_database_code_depnum_ccdc_archive 'CCDC 2070016'
loop_
_audit_author_name
_audit_author_address
'Julia Beerhues'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.50 H17 B Co0.50 F19 N10 O0.50'
_chemical_formula_weight         932.81

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.13(2)
_cell_length_b                   9.291(11)
_cell_length_c                   24.27(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.05(2)
_cell_angle_gamma                90
_cell_volume                     3513(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5077
_cell_measurement_theta_min      2.358
_cell_measurement_theta_max      25.379

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.7425
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93913
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6446
_reflns_number_gt                5077
_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       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  Shelxle
_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)+(0.0268P)²+7.3767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6446
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_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 0.500000 0.000000 0.500000 0.01352(14) Uani 1 2 d S . P . .
N1 N 0.57707(16) 0.1866(3) 0.54479(10) 0.0158(5) Uani 1 1 d . . . . .
C50 C 0.3044(6) 0.0683(10) 0.9156(4) 0.056(3) Uani 0.5 1 d . . P . .
H50A H 0.342684 0.050968 0.890905 0.085 Uiso 0.5 1 calc R U P . .
H50B H 0.337374 0.108640 0.952023 0.085 Uiso 0.5 1 calc R U P . .
H50C H 0.259364 0.136395 0.896993 0.085 Uiso 0.5 1 calc R U P . .
F104 F 0.82746(14) 0.8649(3) 0.75258(13) 0.0603(8) Uani 1 1 d . . . . .
F103 F 0.95806(16) 0.7885(3) 0.79630(10) 0.0659(8) Uani 1 1 d . . . . .
F102 F 0.92480(17) 0.8208(2) 0.70193(9) 0.0476(6) Uani 1 1 d . . . . .
F101 F 0.86199(19) 0.6385(2) 0.73903(11) 0.0573(7) Uani 1 1 d . . . . .
B100 B 0.8937(3) 0.7770(4) 0.74738(16) 0.0234(8) Uani 1 1 d . . . . .
H50 H 0.215(8) -0.030(14) 0.944(5) 0.12(5) Uiso 0.5 1 d . . P . .
O50 O 0.2671(4) -0.0604(6) 0.9254(2) 0.0388(13) Uani 0.5 1 d . . P . .
C39 C 0.8336(2) 0.8925(4) 0.55345(14) 0.0247(8) Uani 1 1 d . . . . .
C38 C 0.8566(2) 0.9782(4) 0.51312(14) 0.0250(8) Uani 1 1 d . . . . .
C37 C 0.9041(2) 0.9210(4) 0.47898(14) 0.0272(8) Uani 1 1 d . . . . .
C36 C 0.9298(2) 0.7788(4) 0.48538(16) 0.0324(9) Uani 1 1 d . . . . .
C35 C 0.9062(2) 0.6964(4) 0.52551(16) 0.0308(8) Uani 1 1 d . . . . .
C34 C 0.8576(2) 0.7494(4) 0.56047(14) 0.0251(8) Uani 1 1 d . . . . .
F34 F 0.78543(14) 0.9513(2) 0.58455(9) 0.0373(5) Uani 1 1 d . . . . .
C33 C 0.8279(2) 0.6531(4) 0.60124(15) 0.0316(9) Uani 1 1 d . . . . .
H01L H 0.876897 0.596398 0.623938 0.038 Uiso 1 1 calc R U . . .
H33 H 0.804793 0.712029 0.627836 0.038 Uiso 1 1 calc R U . . .
F33 F 0.83299(13) 1.1167(2) 0.50695(9) 0.0365(5) Uani 1 1 d . . . . .
C32 C 0.7555(2) 0.4110(4) 0.56946(15) 0.0285(8) Uani 1 1 d . . . . .
H01I H 0.795775 0.345607 0.591806 0.034 Uiso 1 1 calc R U . . .
F32 F 0.92584(13) 1.0035(2) 0.43937(9) 0.0399(5) Uani 1 1 d . . . . .
N32 N 0.76072(17) 0.5552(3) 0.56913(11) 0.0236(6) Uani 1 1 d . . . . .
C31 C 0.67999(19) 0.3785(3) 0.53084(13) 0.0170(7) Uani 1 1 d . . . . .
F31 F 0.97670(16) 0.7242(3) 0.45228(11) 0.0537(7) Uani 1 1 d . . . . .
N31 N 0.69288(18) 0.6114(3) 0.53148(14) 0.0333(7) Uani 1 1 d . . . . .
C30 C 0.6360(2) 0.2383(3) 0.51096(13) 0.0192(7) Uani 1 1 d . . . . .
H01C H 0.602856 0.249067 0.470692 0.023 Uiso 1 1 calc R U . . .
H01D H 0.680399 0.163875 0.512194 0.023 Uiso 1 1 calc R U . . .
F30 F 0.93055(15) 0.5577(2) 0.53101(11) 0.0461(6) Uani 1 1 d . . . . .
N30 N 0.64367(17) 0.5030(3) 0.50813(13) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.4846(2) -0.3880(3) 0.70339(13) 0.0222(7) Uani 1 1 d . . . . .
C28 C 0.4303(2) -0.3936(4) 0.73841(15) 0.0307(9) Uani 1 1 d . . . . .
C27 C 0.4621(2) -0.3672(4) 0.79593(15) 0.0291(8) Uani 1 1 d . . . . .
C26 C 0.5475(2) -0.3373(4) 0.81733(13) 0.0239(7) Uani 1 1 d . . . . .
C25 C 0.6003(2) -0.3307(3) 0.78111(13) 0.0186(7) Uani 1 1 d . . . . .
C24 C 0.5709(2) -0.3568(3) 0.72322(13) 0.0166(7) Uani 1 1 d . . . . .
F24 F 0.45154(13) -0.4156(2) 0.64728(8) 0.0335(5) Uani 1 1 d . . . . .
C23 C 0.6300(2) -0.3547(3) 0.68433(13) 0.0213(7) Uani 1 1 d . . . . .
H01E H 0.690294 -0.358970 0.707533 0.026 Uiso 1 1 calc R U . . .
H01F H 0.619030 -0.440606 0.659378 0.026 Uiso 1 1 calc R U . . .
F23 F 0.34644(13) -0.4239(3) 0.71728(10) 0.0556(7) Uani 1 1 d . . . . .
C22 C 0.6495(2) -0.0910(3) 0.66345(13) 0.0206(7) Uani 1 1 d . . . . .
H22 H 0.687272 -0.061039 0.698472 0.025 Uiso 1 1 calc R U . . .
F22 F 0.40991(14) -0.3720(3) 0.83083(10) 0.0526(7) Uani 1 1 d . . . . .
N22 N 0.61759(16) -0.2242(3) 0.64882(10) 0.0186(6) Uani 1 1 d . . . . .
C21 C 0.61479(19) -0.0092(4) 0.61618(12) 0.0180(6) Uani 1 1 d . . . . .
N21 N 0.56546(17) -0.2283(3) 0.59596(10) 0.0186(6) Uani 1 1 d . . . . .
F21 F 0.57885(13) -0.3121(2) 0.87343(8) 0.0360(5) Uani 1 1 d . . . . .
C20 C 0.6251(2) 0.1465(3) 0.60434(13) 0.0234(7) Uani 1 1 d . . . . .
H01J H 0.686859 0.168176 0.609848 0.028 Uiso 1 1 calc R U . . .
H01K H 0.603936 0.205372 0.631835 0.028 Uiso 1 1 calc R U . . .
F20 F 0.68397(12) -0.3005(2) 0.80377(8) 0.0309(5) Uani 1 1 d . . . . .
N20 N 0.56467(16) -0.0960(3) 0.57629(10) 0.0168(6) Uani 1 1 d . . . . .
N10 N 0.41371(16) 0.0927(3) 0.54357(10) 0.0164(6) Uani 1 1 d . . . . .
F10 F 0.41213(13) -0.0506(2) 0.69441(9) 0.0359(5) Uani 1 1 d . . . . .
C10 C 0.51072(19) 0.2961(3) 0.54625(13) 0.0183(7) Uani 1 1 d . . . . .
H01A H 0.488290 0.338869 0.507898 0.022 Uiso 1 1 calc R U . . .
H01B H 0.535942 0.374070 0.573215 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2936(2) 0.2467(4) 0.72955(14) 0.0248(8) Uani 1 1 d . . . . .
C11 C 0.4397(2) 0.2242(3) 0.56490(12) 0.0181(7) Uani 1 1 d . . . . .
N11 N 0.35143(16) 0.0447(3) 0.56493(10) 0.0177(6) Uani 1 1 d . . . . .
F13 F 0.30694(16) 0.3661(3) 0.81698(10) 0.0611(8) Uani 1 1 d . . . . .
F11 F 0.49184(15) -0.0180(2) 0.80627(9) 0.0474(6) Uani 1 1 d . . . . .
C12 C 0.3919(2) 0.2615(4) 0.60151(13) 0.0212(7) Uani 1 1 d . . . . .
H12 H 0.395418 0.347456 0.623196 0.025 Uiso 1 1 calc R U . . .
N12 N 0.33866(16) 0.1493(3) 0.60002(10) 0.0179(6) Uani 1 1 d . . . . .
F12 F 0.44167(17) 0.1942(3) 0.86740(9) 0.0623(8) Uani 1 1 d . . . . .
C14 C 0.31879(19) 0.1424(3) 0.69662(13) 0.0184(7) Uani 1 1 d . . . . .
F14 F 0.22790(13) 0.3357(2) 0.70606(9) 0.0367(5) Uani 1 1 d . . . . .
C15 C 0.3857(2) 0.0546(4) 0.72421(14) 0.0237(7) Uani 1 1 d . . . . .
C16 C 0.4269(2) 0.0697(4) 0.78106(15) 0.0300(8) Uani 1 1 d . . . . .
C17 C 0.4013(2) 0.1769(5) 0.81193(15) 0.0370(9) Uani 1 1 d . . . . .
C18 C 0.3338(2) 0.2635(4) 0.78648(15) 0.0339(9) Uani 1 1 d . . . . .
C13 C 0.2760(2) 0.1266(4) 0.63375(13) 0.0214(7) Uani 1 1 d . . . . .
H01G H 0.250828 0.029130 0.626148 0.026 Uiso 1 1 calc R U . . .
H01H H 0.228965 0.197730 0.622292 0.026 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 N20 2.076(3) 3_656 ?
Co1 N20 2.076(3) . ?
Co1 N10 2.136(3) 3_656 ?
Co1 N10 2.136(3) . ?
Co1 N1 2.243(3) . ?
Co1 N1 2.243(3) 3_656 ?
N1 C10 1.484(4) . ?
N1 C30 1.488(4) . ?
N1 C20 1.499(4) . ?
C50 O50 1.387(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
F104 B100 1.377(5) . ?
F103 B100 1.363(5) . ?
F102 B100 1.386(4) . ?
F101 B100 1.380(5) . ?
O50 H50 1.08(13) . ?
C39 F34 1.333(4) . ?
C39 C34 1.382(5) . ?
C39 C38 1.385(5) . ?
C38 F33 1.339(4) . ?
C38 C37 1.373(5) . ?
C37 F32 1.345(4) . ?
C37 C36 1.381(6) . ?
C36 F31 1.339(4) . ?
C36 C35 1.369(5) . ?
C35 F30 1.344(4) . ?
C35 C34 1.387(5) . ?
C34 C33 1.502(5) . ?
C33 N32 1.473(4) . ?
C33 H01L 0.9900 . ?
C33 H33 0.9900 . ?
C32 N32 1.342(5) . ?
C32 C31 1.364(5) . ?
C32 H01I 0.9500 . ?
N32 N31 1.336(4) . ?
C31 N30 1.348(4) . ?
C31 C30 1.502(4) . ?
N31 N30 1.316(4) . ?
C30 H01C 0.9900 . ?
C30 H01D 0.9900 . ?
C29 F24 1.352(4) . ?
C29 C28 1.371(5) . ?
C29 C24 1.381(5) . ?
C28 F23 1.345(4) . ?
C28 C27 1.379(5) . ?
C27 F22 1.341(4) . ?
C27 C26 1.370(5) . ?
C26 F21 1.344(4) . ?
C26 C25 1.375(5) . ?
C25 F20 1.348(4) . ?
C25 C24 1.383(5) . ?
C24 C23 1.506(5) . ?
C23 N22 1.471(4) . ?
C23 H01E 0.9900 . ?
C23 H01F 0.9900 . ?
C22 N22 1.352(4) . ?
C22 C21 1.369(4) . ?
C22 H22 0.9500 . ?
N22 N21 1.340(4) . ?
C21 N20 1.355(4) . ?
C21 C20 1.492(5) . ?
N21 N20 1.318(4) . ?
C20 H01J 0.9900 . ?
C20 H01K 0.9900 . ?
N10 N11 1.322(4) . ?
N10 C11 1.351(4) . ?
F10 C15 1.350(4) . ?
C10 C11 1.494(4) . ?
C10 H01A 0.9900 . ?
C10 H01B 0.9900 . ?
C19 F14 1.349(4) . ?
C19 C18 1.374(5) . ?
C19 C14 1.382(5) . ?
C11 C12 1.363(5) . ?
N11 N12 1.343(4) . ?
F13 C18 1.346(4) . ?
F11 C16 1.343(4) . ?
C12 N12 1.345(4) . ?
C12 H12 0.9500 . ?
N12 C13 1.472(4) . ?
F12 C17 1.344(4) . ?
C14 C15 1.379(5) . ?
C14 C13 1.510(5) . ?
C15 C16 1.374(5) . ?
C16 C17 1.372(5) . ?
C17 C18 1.366(5) . ?
C13 H01G 0.9900 . ?
C13 H01H 0.9900 . ?

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
N20 Co1 N20 180.0 3_656 . ?
N20 Co1 N10 88.44(13) 3_656 3_656 ?
N20 Co1 N10 91.57(13) . 3_656 ?
N20 Co1 N10 91.57(13) 3_656 . ?
N20 Co1 N10 88.43(13) . . ?
N10 Co1 N10 180.00(12) 3_656 . ?
N20 Co1 N1 100.79(12) 3_656 . ?
N20 Co1 N1 79.21(12) . . ?
N10 Co1 N1 101.60(12) 3_656 . ?
N10 Co1 N1 78.40(12) . . ?
N20 Co1 N1 79.21(12) 3_656 3_656 ?
N20 Co1 N1 100.79(12) . 3_656 ?
N10 Co1 N1 78.40(12) 3_656 3_656 ?
N10 Co1 N1 101.60(12) . 3_656 ?
N1 Co1 N1 180.00(8) . 3_656 ?
C10 N1 C30 111.1(2) . . ?
C10 N1 C20 110.1(2) . . ?
C30 N1 C20 111.6(3) . . ?
C10 N1 Co1 103.26(19) . . ?
C30 N1 Co1 109.59(19) . . ?
C20 N1 Co1 111.00(19) . . ?
O50 C50 H50A 109.5 . . ?
O50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O50 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F103 B100 F104 107.9(3) . . ?
F103 B100 F101 111.8(3) . . ?
F104 B100 F101 107.4(3) . . ?
F103 B100 F102 108.6(3) . . ?
F104 B100 F102 110.4(3) . . ?
F101 B100 F102 110.7(3) . . ?
C50 O50 H50 105(7) . . ?
F34 C39 C34 120.7(3) . . ?
F34 C39 C38 117.8(3) . . ?
C34 C39 C38 121.5(3) . . ?
F33 C38 C37 119.5(3) . . ?
F33 C38 C39 120.7(3) . . ?
C37 C38 C39 119.8(3) . . ?
F32 C37 C38 120.0(3) . . ?
F32 C37 C36 120.0(3) . . ?
C38 C37 C36 120.0(3) . . ?
F31 C36 C35 121.3(4) . . ?
F31 C36 C37 119.7(3) . . ?
C35 C36 C37 119.0(3) . . ?
F30 C35 C36 118.6(3) . . ?
F30 C35 C34 118.5(3) . . ?
C36 C35 C34 122.8(3) . . ?
C39 C34 C35 116.8(3) . . ?
C39 C34 C33 121.8(3) . . ?
C35 C34 C33 121.3(3) . . ?
N32 C33 C34 109.6(3) . . ?
N32 C33 H01L 109.7 . . ?
C34 C33 H01L 109.7 . . ?
N32 C33 H33 109.7 . . ?
C34 C33 H33 109.7 . . ?
H01L C33 H33 108.2 . . ?
N32 C32 C31 105.3(3) . . ?
N32 C32 H01I 127.4 . . ?
C31 C32 H01I 127.4 . . ?
N31 N32 C32 110.6(3) . . ?
N31 N32 C33 118.7(3) . . ?
C32 N32 C33 130.7(3) . . ?
N30 C31 C32 107.9(3) . . ?
N30 C31 C30 119.6(3) . . ?
C32 C31 C30 132.5(3) . . ?
N30 N31 N32 106.9(3) . . ?
N1 C30 C31 114.8(3) . . ?
N1 C30 H01C 108.6 . . ?
C31 C30 H01C 108.6 . . ?
N1 C30 H01D 108.6 . . ?
C31 C30 H01D 108.6 . . ?
H01C C30 H01D 107.6 . . ?
N31 N30 C31 109.3(3) . . ?
F24 C29 C28 118.0(3) . . ?
F24 C29 C24 119.3(3) . . ?
C28 C29 C24 122.7(3) . . ?
F23 C28 C29 120.8(3) . . ?
F23 C28 C27 119.7(3) . . ?
C29 C28 C27 119.4(3) . . ?
F22 C27 C26 120.1(3) . . ?
F22 C27 C28 120.3(3) . . ?
C26 C27 C28 119.6(3) . . ?
F21 C26 C27 119.7(3) . . ?
F21 C26 C25 120.5(3) . . ?
C27 C26 C25 119.7(3) . . ?
F20 C25 C26 118.0(3) . . ?
F20 C25 C24 119.6(3) . . ?
C26 C25 C24 122.4(3) . . ?
C29 C24 C25 116.1(3) . . ?
C29 C24 C23 122.0(3) . . ?
C25 C24 C23 121.9(3) . . ?
N22 C23 C24 111.5(3) . . ?
N22 C23 H01E 109.3 . . ?
C24 C23 H01E 109.3 . . ?
N22 C23 H01F 109.3 . . ?
C24 C23 H01F 109.3 . . ?
H01E C23 H01F 108.0 . . ?
N22 C22 C21 104.1(3) . . ?
N22 C22 H22 128.0 . . ?
C21 C22 H22 128.0 . . ?
N21 N22 C22 112.3(3) . . ?
N21 N22 C23 119.6(3) . . ?
C22 N22 C23 128.0(3) . . ?
N20 C21 C22 107.8(3) . . ?
N20 C21 C20 121.0(3) . . ?
C22 C21 C20 131.1(3) . . ?
N20 N21 N22 105.4(2) . . ?
C21 C20 N1 111.7(2) . . ?
C21 C20 H01J 109.3 . . ?
N1 C20 H01J 109.3 . . ?
C21 C20 H01K 109.3 . . ?
N1 C20 H01K 109.3 . . ?
H01J C20 H01K 107.9 . . ?
N21 N20 C21 110.4(3) . . ?
N21 N20 Co1 132.8(2) . . ?
C21 N20 Co1 116.7(2) . . ?
N11 N10 C11 110.3(3) . . ?
N11 N10 Co1 135.9(2) . . ?
C11 N10 Co1 112.2(2) . . ?
N1 C10 C11 108.4(3) . . ?
N1 C10 H01A 110.0 . . ?
C11 C10 H01A 110.0 . . ?
N1 C10 H01B 110.0 . . ?
C11 C10 H01B 110.0 . . ?
H01A C10 H01B 108.4 . . ?
F14 C19 C18 118.0(3) . . ?
F14 C19 C14 120.1(3) . . ?
C18 C19 C14 121.9(3) . . ?
N10 C11 C12 107.9(3) . . ?
N10 C11 C10 118.3(3) . . ?
C12 C11 C10 133.8(3) . . ?
N10 N11 N12 105.2(2) . . ?
N12 C12 C11 104.5(3) . . ?
N12 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
N11 N12 C12 112.1(3) . . ?
N11 N12 C13 119.3(3) . . ?
C12 N12 C13 128.5(3) . . ?
C15 C14 C19 116.3(3) . . ?
C15 C14 C13 121.9(3) . . ?
C19 C14 C13 121.8(3) . . ?
F10 C15 C16 118.3(3) . . ?
F10 C15 C14 119.0(3) . . ?
C16 C15 C14 122.7(3) . . ?
F11 C16 C17 120.1(3) . . ?
F11 C16 C15 120.8(3) . . ?
C17 C16 C15 119.1(3) . . ?
F12 C17 C18 120.3(3) . . ?
F12 C17 C16 119.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
F13 C18 C17 120.1(3) . . ?
F13 C18 C19 119.9(3) . . ?
C17 C18 C19 120.0(3) . . ?
N12 C13 C14 110.4(3) . . ?
N12 C13 H01G 109.6 . . ?
C14 C13 H01G 109.6 . . ?
N12 C13 H01H 109.6 . . ?
C14 C13 H01H 109.6 . . ?
H01G C13 H01H 108.1 . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_co_l2_100k_cu
_database_code_depnum_ccdc_archive 'CCDC 2070375'
loop_
_audit_author_name
_audit_author_address
'Maite Noessler'
;FU Berlin
Germany
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.10.14 svn.r9718050b for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H42 Co F18 N20, 2(B F4), 1.5[CH4O], 0.5[CH4O]'
_chemical_formula_sum            'C62 H50 B2 Co F26 N20 O2'
_chemical_formula_weight         1681.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 '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 0.0311 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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.92498(10)
_cell_length_b                   25.4211(2)
_cell_length_c                   23.36412(20)
_cell_angle_alpha                90
_cell_angle_beta                 99.6857(8)
_cell_angle_gamma                90
_cell_volume                     6981.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19942
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7160
_cell_measurement_theta_min      2.5510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38755
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.342
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5988
_reflns_number_total             6686
_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.
 
 _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       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
'SHELXT 2018/2 (Sheldrick, 2018), intrinsic phasing'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+7.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B1-F5 \\sim B1-F6 \\sim B1-F7 \\sim B1-F8
 with sigma of 0.02
 F5-F6 \\sim F6-F7 \\sim F7-F8 \\sim F8-F5 \\sim F6-F8 \\sim F5-F7
 with sigma of 0.04
 B1-F6 \\sim B1A-F6A
 with sigma of 0.02
 F5-F7 \\sim F5A-F7A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 B1-F7 \\sim B1A-F7A
 with sigma of 0.02
 F6-F7 \\sim F6A-F7A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 B1-F5 \\sim B1A-F5A
 with sigma of 0.02
 F5-F8 \\sim F5A-F8A
 with sigma of 0.04
 F6-F8 \\sim F6A-F8A
 with sigma of 0.04
 B1-F8 \\sim B1A-F8A
 with sigma of 0.02
 B2-F9 \\sim B2-F10 \\sim B2-F11 \\sim B2-F12
 with sigma of 0.02
 F9-F10 \\sim F10-F11 \\sim F11-F12 \\sim F12-F9 \\sim F10-F12 \\sim F9-F11
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F9-F11 \\sim F9A-F11A
 with sigma of 0.04
 F9-F10 \\sim F9A-F10A
 with sigma of 0.04
 F9-F12 \\sim F9A-F12A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 B2-F12 \\sim B2A-F12A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 B2-F9 \\sim B2A-F9A
 with sigma of 0.02
 B2-F10 \\sim B2A-F10A
 with sigma of 0.02
 B2-F11 \\sim B2A-F11A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B2 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 B2, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B2A, F9A, F12A, F11A, F10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1A, F5A, F6A, F7A, F8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, F5, F6, F7, F8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: B1(0.25) F5(0.25) F6(0.25) F7(0.25) F8(0.25) B1A(0.25) F5A(0.25)
 F6A(0.25) F7A(0.25) F8A(0.25) B2(0.25) F9(0.25) F10(0.25) F11(0.25) F12(0.25)
 B2A(0.25) F9A(0.25) F12A(0.25) F11A(0.25) F10A(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C6AA(H6AA,H6AB), C1AA(H1AA,H1AB), C3(H3A,H3B), C0BA(H0BA,H0BB), C9(H9A,H9B),
 C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3BA(H3BA), C4BA(H4BA), C(H), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17)
;
_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
Co1A Co 0.750000 0.250000 0.750000 0.02347(11) Uani 1 2 d S . P . .
F4AA F 0.23757(11) 0.35194(5) 0.68332(6) 0.0454(3) Uani 1 1 d . . . . .
F0AA F 1.01932(14) 0.39206(6) 0.60905(6) 0.0593(4) Uani 1 1 d . . . . .
F F 0.47392(12) 0.48555(5) 0.63270(6) 0.0524(4) Uani 1 1 d . . . . .
F1AA F 0.41619(12) -0.09391(6) 0.67677(7) 0.0562(4) Uani 1 1 d . . . . .
N N 0.82271(14) 0.25302(6) 0.67559(7) 0.0288(4) Uani 1 1 d . . . . .
F2AA F 0.17733(12) 0.52713(5) 0.73251(7) 0.0550(4) Uani 1 1 d . . . . .
F2 F 0.72267(13) -0.04983(6) 0.58503(7) 0.0602(4) Uani 1 1 d . . . . .
N4AA N 0.50479(15) 0.07917(6) 0.71168(8) 0.0374(4) Uani 1 1 d . . . . .
N0AA N 0.90857(14) 0.27984(6) 0.66093(7) 0.0326(4) Uani 1 1 d . . . . .
N3 N 0.65546(13) 0.18474(6) 0.69944(7) 0.0270(3) Uani 1 1 d . . . . .
N2AA N 0.60238(14) 0.28923(6) 0.70558(7) 0.0299(3) Uani 1 1 d . . . . .
F3 F 0.72699(16) -0.20797(6) 0.68771(8) 0.0725(5) Uani 1 1 d . . . . .
N3AA N 0.57342(14) 0.33723(6) 0.68673(7) 0.0319(4) Uani 1 1 d . . . . .
N1 N 0.45860(15) 0.03964(7) 0.67985(9) 0.0396(4) Uani 1 1 d . . . . .
C5AA C 0.61041(17) 0.08862(7) 0.69939(9) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.53437(15) 0.02423(6) 0.64690(8) 0.0349(4) Uani 1 1 d . . . . .
C7AA C 0.51900(19) -0.10529(8) 0.66341(10) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.63037(18) 0.05330(8) 0.65790(9) 0.0346(4) Uani 1 1 d . . . . .
H2 H 0.695419 0.050086 0.641105 0.042 Uiso 1 1 calc R U . . .
C9AA C 0.35913(17) 0.41665(8) 0.65748(9) 0.0322(4) Uani 1 1 d . . . . .
N2 N 0.47027(15) 0.33317(6) 0.65512(8) 0.0341(4) Uani 1 1 d . . . . .
N5 N 0.92400(15) 0.26000(7) 0.61016(8) 0.0351(4) Uani 1 1 d . . . . .
C2BA C 0.78398(16) 0.21666(7) 0.63444(9) 0.0290(4) Uani 1 1 d . . . . .
C3BA C 0.3280(2) 0.50761(8) 0.68398(10) 0.0421(5) Uani 1 1 d . . . . .
H3BA H 0.348196 0.542943 0.683882 0.050 Uiso 1 1 calc R U . . .
C6AA C 0.68183(17) 0.18414(8) 0.63905(9) 0.0319(4) Uani 1 1 d . . . . .
H6AA H 0.695092 0.148200 0.627958 0.038 Uiso 1 1 calc R U . . .
H6AB H 0.616984 0.197590 0.612376 0.038 Uiso 1 1 calc R U . . .
C4BA C 0.84969(18) 0.22086(8) 0.59192(10) 0.0352(4) Uani 1 1 d . . . . .
H4BA H 0.844412 0.201180 0.558018 0.042 Uiso 1 1 calc R U . . .
F4 F 0.88742(16) 0.26748(8) 0.46767(7) 0.0804(6) Uani 1 1 d . . . . .
C5BA C 0.26849(17) 0.40346(8) 0.68463(9) 0.0339(4) Uani 1 1 d . . . . .
C1AA C 0.53301(16) 0.19784(7) 0.69840(9) 0.0312(4) Uani 1 1 d . . . . .
H1AA H 0.485431 0.177061 0.669023 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.511683 0.190125 0.735783 0.037 Uiso 1 1 calc R U . . .
C6BA C 0.95637(18) 0.32755(9) 0.54000(9) 0.0393(5) Uani 1 1 d . . . . .
C7BA C 0.38658(19) 0.46954(8) 0.65882(9) 0.0375(5) Uani 1 1 d . . . . .
C3 C 1.00851(19) 0.28432(9) 0.57922(11) 0.0430(5) Uani 1 1 d . . . . .
H3A H 1.039452 0.257767 0.556448 0.052 Uiso 1 1 calc R U . . .
H3B H 1.070573 0.298427 0.607194 0.052 Uiso 1 1 calc R U . . .
C0BA C 0.68254(16) 0.13265(7) 0.72815(9) 0.0287(4) Uani 1 1 d . . . . .
H0BA H 0.672041 0.135105 0.768343 0.034 Uiso 1 1 calc R U . . .
H0BB H 0.761908 0.124484 0.727898 0.034 Uiso 1 1 calc R U . . .
C C 0.8486(2) 0.35669(19) 0.44737(12) 0.0761(11) Uani 1 1 d . . . . .
H H 0.809059 0.348634 0.410640 0.091 Uiso 1 1 calc R U . . .
C9BA C 0.9639(2) 0.38008(10) 0.55590(10) 0.0453(5) Uani 1 1 d . . . . .
C0CA C 0.8972(2) 0.31816(13) 0.48494(11) 0.0553(7) Uani 1 1 d . . . . .
F1 F 0.81553(18) 0.44613(11) 0.43075(10) 0.1179(10) Uani 1 1 d . . . . .
C6 C 0.56664(18) -0.06959(8) 0.62960(9) 0.0353(5) Uani 1 1 d . . . . .
C7 C 0.6749(2) -0.16249(9) 0.66910(11) 0.0492(6) Uani 1 1 d . . . . .
C8 C 0.7287(2) -0.12904(10) 0.63630(12) 0.0518(6) Uani 1 1 d . . . . .
H8 H 0.799642 -0.136948 0.627064 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5070(2) -0.01986(8) 0.60633(10) 0.0400(5) Uani 1 1 d . . . . .
H9A H 0.529529 -0.011005 0.569504 0.048 Uiso 1 1 calc R U . . .
H9B H 0.425470 -0.025692 0.599479 0.048 Uiso 1 1 calc R U . . .
C10 C 0.51731(17) 0.25498(7) 0.68497(9) 0.0317(4) Uani 1 1 d . . . . .
C11 C 0.4164(2) 0.37851(9) 0.62256(10) 0.0405(5) Uani 1 1 d . . . . .
H11A H 0.360327 0.365609 0.590710 0.049 Uiso 1 1 calc R U . . .
H11B H 0.473926 0.397293 0.605877 0.049 Uiso 1 1 calc R U . . .
C12 C 0.23840(19) 0.49061(9) 0.70914(10) 0.0408(5) Uani 1 1 d . . . . .
C13 C 0.6728(2) -0.08357(9) 0.61787(10) 0.0422(5) Uani 1 1 d . . . . .
C14 C 0.43182(18) 0.28310(8) 0.65239(10) 0.0367(5) Uani 1 1 d . . . . .
H14 H 0.362664 0.270568 0.632750 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5702(2) -0.15163(9) 0.68373(11) 0.0447(5) Uani 1 1 d . . . . .
H15 H 0.535676 -0.174646 0.706358 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9188(2) 0.42091(12) 0.52053(14) 0.0630(8) Uani 1 1 d . . . . .
H16 H 0.926817 0.455799 0.532498 0.076 Uiso 1 1 calc R U . . .
C17 C 0.20659(18) 0.43859(9) 0.71135(10) 0.0381(5) Uani 1 1 d . . . . .
H17 H 0.147034 0.427963 0.729746 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8615(3) 0.40725(18) 0.46676(14) 0.0761(10) Uani 1 1 d . . . . .
B1 B 0.2499(15) 0.2930(5) 0.4984(7) 0.061(2) Uani 0.25 1 d D . P A -1
F5 F 0.2348(8) 0.3097(5) 0.5525(4) 0.074(3) Uani 0.25 1 d D . P A -1
F6 F 0.2881(7) 0.3321(4) 0.4662(4) 0.069(3) Uani 0.25 1 d D . P A -1
F7 F 0.3296(13) 0.2527(6) 0.5079(7) 0.127(6) Uani 0.25 1 d D . P A -1
F8 F 0.1444(14) 0.2743(8) 0.4735(7) 0.105(5) Uani 0.25 1 d D . P A -1
B1A B 0.2412(12) 0.2713(4) 0.4942(7) 0.0494(19) Uani 0.25 1 d D . P B -2
F5A F 0.2697(14) 0.2360(5) 0.4548(8) 0.050(2) Uani 0.25 1 d D . P B -2
F6A F 0.3169(9) 0.3126(5) 0.4992(6) 0.094(3) Uani 0.25 1 d D . P B -2
F7A F 0.1330(8) 0.2891(4) 0.4741(6) 0.058(2) Uani 0.25 1 d D . P B -2
F8A F 0.2420(14) 0.2468(6) 0.5471(7) 0.078(4) Uani 0.25 1 d D . P B -2
B2 B 0.7354(13) 0.0882(5) 0.4948(6) 0.060(3) Uani 0.25 1 d D U P C -1
F9 F 0.8441(11) 0.0689(8) 0.5078(7) 0.159(5) Uani 0.25 1 d D U P C -1
F10 F 0.7302(15) 0.1377(5) 0.5192(6) 0.129(5) Uani 0.25 1 d D U P C -1
F11 F 0.7059(12) 0.0916(6) 0.4369(4) 0.044(2) Uani 0.25 1 d D U P C -1
F12 F 0.6736(12) 0.0525(5) 0.5208(5) 0.088(3) Uani 0.25 1 d D U P C -1
B2A B 0.7137(9) 0.0955(4) 0.5078(5) 0.0384(18) Uani 0.25 1 d D . P D -2
F9A F 0.8086(10) 0.0894(7) 0.5483(5) 0.058(3) Uani 0.25 1 d D . P D -2
F12A F 0.6212(8) 0.0660(4) 0.5159(4) 0.057(2) Uani 0.25 1 d D . P D -2
F11A F 0.7355(10) 0.0832(6) 0.4530(5) 0.062(3) Uani 0.25 1 d D . P D -2
F10A F 0.6828(9) 0.1469(3) 0.5120(4) 0.056(2) Uani 0.25 1 d D . P D -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A N 2.0706(17) 7_656 y
Co1A N 2.0707(17) . y
Co1A N3 2.2295(15) . y
Co1A N3 2.2296(15) 7_656 y
Co1A N2AA 2.1344(16) 7_656 y
Co1A N2AA 2.1344(16) . y
F4AA C5BA 1.360(2) . ?
F0AA C9BA 1.340(3) . ?
F C7BA 1.355(3) . ?
F1AA C7AA 1.347(2) . ?
N N0AA 1.322(2) . ?
N C2BA 1.358(2) . ?
F2AA C12 1.351(2) . ?
F2 C13 1.354(3) . ?
N4AA N1 1.315(2) . ?
N4AA C5AA 1.360(3) . ?
N0AA N5 1.330(2) . ?
N3 C6AA 1.496(2) . ?
N3 C1AA 1.494(2) . ?
N3 C0BA 1.495(2) . ?
N2AA N3AA 1.323(2) . ?
N2AA C10 1.362(3) . ?
F3 C7 1.349(3) . ?
N3AA N2 1.328(2) . ?
N1 N4 1.341(2) . ?
C5AA C2 1.371(3) . ?
C5AA C0BA 1.500(3) . ?
N4 C2 1.350(3) . ?
N4 C9 1.469(3) . ?
C7AA C6 1.386(3) . ?
C7AA C15 1.374(3) . ?
C2 H2 0.9300 . ?
C9AA C5BA 1.383(3) . ?
C9AA C7BA 1.383(3) . ?
C9AA C11 1.503(3) . ?
N2 C11 1.468(3) . ?
N2 C14 1.351(3) . ?
N5 C4BA 1.353(3) . ?
N5 C3 1.472(3) . ?
C2BA C6AA 1.491(3) . ?
C2BA C4BA 1.369(3) . ?
C3BA H3BA 0.9300 . ?
C3BA C7BA 1.382(3) . ?
C3BA C12 1.373(3) . ?
C6AA H6AA 0.9700 . ?
C6AA H6AB 0.9700 . ?
C4BA H4BA 0.9300 . ?
F4 C0CA 1.349(3) . ?
C5BA C17 1.374(3) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C10 1.491(3) . ?
C6BA C3 1.497(3) . ?
C6BA C9BA 1.385(3) . ?
C6BA C0CA 1.380(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C H 0.9300 . ?
C C0CA 1.376(5) . ?
C C18 1.363(5) . ?
C9BA C16 1.379(4) . ?
F1 C18 1.353(4) . ?
C6 C9 1.506(3) . ?
C6 C13 1.386(3) . ?
C7 C8 1.373(4) . ?
C7 C15 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C13 1.367(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.367(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.379(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C18 1.370(5) . ?
C17 H17 0.9300 . ?
B1 F5 1.374(13) . ?
B1 F6 1.370(12) . ?
B1 F7 1.390(12) . ?
B1 F8 1.379(13) . ?
B1A F5A 1.368(11) . ?
B1A F6A 1.376(11) . ?
B1A F7A 1.373(11) . ?
B1A F8A 1.384(12) . ?
B2 F9 1.371(13) . ?
B2 F10 1.387(12) . ?
B2 F11 1.342(12) . ?
B2 F12 1.373(11) . ?
B2A F9A 1.356(11) . ?
B2A F12A 1.373(10) . ?
B2A F11A 1.384(11) . ?
B2A F10A 1.366(10) . ?

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
N Co1A N 180.0 7_656 . y
N Co1A N3 80.13(6) . . y
N Co1A N3 80.13(6) 7_656 7_656 y
N Co1A N3 99.87(6) 7_656 . y
N Co1A N3 99.87(6) . 7_656 y
N Co1A N2AA 90.11(6) 7_656 7_656 y
N Co1A N2AA 90.11(6) . . y
N Co1A N2AA 89.89(6) 7_656 . y
N Co1A N2AA 89.89(6) . 7_656 y
N3 Co1A N3 180.0 . 7_656 y
N2AA Co1A N3 77.75(6) 7_656 7_656 y
N2AA Co1A N3 102.25(6) 7_656 . y
N2AA Co1A N3 77.75(6) . . y
N2AA Co1A N3 102.25(6) . 7_656 y
N2AA Co1A N2AA 180.0 7_656 . y
N0AA N Co1A 133.51(13) . . ?
N0AA N C2BA 110.72(16) . . ?
C2BA N Co1A 115.39(12) . . ?
N1 N4AA C5AA 109.30(17) . . ?
N N0AA N5 105.36(15) . . ?
C6AA N3 Co1A 109.84(11) . . ?
C1AA N3 Co1A 104.39(11) . . ?
C1AA N3 C6AA 110.29(15) . . ?
C1AA N3 C0BA 109.97(14) . . ?
C0BA N3 Co1A 111.69(11) . . ?
C0BA N3 C6AA 110.51(14) . . ?
N3AA N2AA Co1A 137.77(13) . . ?
N3AA N2AA C10 109.55(16) . . ?
C10 N2AA Co1A 112.18(12) . . ?
N2AA N3AA N2 106.19(16) . . ?
N4AA N1 N4 106.83(16) . . ?
N4AA C5AA C2 108.11(17) . . ?
N4AA C5AA C0BA 121.26(17) . . ?
C2 C5AA C0BA 130.60(18) . . ?
N1 N4 C2 111.24(17) . . ?
N1 N4 C9 119.73(17) . . ?
C2 N4 C9 129.02(18) . . ?
F1AA C7AA C6 117.9(2) . . ?
F1AA C7AA C15 118.2(2) . . ?
C15 C7AA C6 123.9(2) . . ?
C5AA C2 H2 127.7 . . ?
N4 C2 C5AA 104.51(18) . . ?
N4 C2 H2 127.7 . . ?
C5BA C9AA C11 123.62(19) . . ?
C7BA C9AA C5BA 115.19(18) . . ?
C7BA C9AA C11 120.80(19) . . ?
N3AA N2 C11 120.72(17) . . ?
N3AA N2 C14 112.01(16) . . ?
C14 N2 C11 126.86(19) . . ?
N0AA N5 C4BA 112.23(16) . . ?
N0AA N5 C3 119.20(17) . . ?
C4BA N5 C3 128.37(18) . . ?
N C2BA C6AA 120.74(17) . . ?
N C2BA C4BA 107.01(17) . . ?
C4BA C2BA C6AA 132.08(18) . . ?
C7BA C3BA H3BA 121.7 . . ?
C12 C3BA H3BA 121.7 . . ?
C12 C3BA C7BA 116.6(2) . . ?
N3 C6AA H6AA 109.3 . . ?
N3 C6AA H6AB 109.3 . . ?
C2BA C6AA N3 111.49(16) . . ?
C2BA C6AA H6AA 109.3 . . ?
C2BA C6AA H6AB 109.3 . . ?
H6AA C6AA H6AB 108.0 . . ?
N5 C4BA C2BA 104.68(18) . . ?
N5 C4BA H4BA 127.7 . . ?
C2BA C4BA H4BA 127.7 . . ?
F4AA C5BA C9AA 116.94(18) . . ?
F4AA C5BA C17 118.16(19) . . ?
C17 C5BA C9AA 124.88(19) . . ?
N3 C1AA H1AA 110.1 . . ?
N3 C1AA H1AB 110.1 . . ?
H1AA C1AA H1AB 108.4 . . ?
C10 C1AA N3 107.96(15) . . ?
C10 C1AA H1AA 110.1 . . ?
C10 C1AA H1AB 110.1 . . ?
C9BA C6BA C3 122.8(2) . . ?
C0CA C6BA C3 122.6(2) . . ?
C0CA C6BA C9BA 114.6(2) . . ?
F C7BA C9AA 118.60(19) . . ?
F C7BA C3BA 117.59(19) . . ?
C3BA C7BA C9AA 123.8(2) . . ?
N5 C3 C6BA 111.15(18) . . ?
N5 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
C6BA C3 H3A 109.4 . . ?
C6BA C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C0BA C5AA 113.31(16) . . ?
N3 C0BA H0BA 108.9 . . ?
N3 C0BA H0BB 108.9 . . ?
C5AA C0BA H0BA 108.9 . . ?
C5AA C0BA H0BB 108.9 . . ?
H0BA C0BA H0BB 107.7 . . ?
C0CA C H 121.7 . . ?
C18 C H 121.7 . . ?
C18 C C0CA 116.6(3) . . ?
F0AA C9BA C6BA 117.9(2) . . ?
F0AA C9BA C16 117.8(2) . . ?
C16 C9BA C6BA 124.3(2) . . ?
F4 C0CA C6BA 116.7(3) . . ?
F4 C0CA C 118.9(3) . . ?
C C0CA C6BA 124.5(3) . . ?
C7AA C6 C9 122.8(2) . . ?
C13 C6 C7AA 114.8(2) . . ?
C13 C6 C9 122.4(2) . . ?
F3 C7 C8 118.5(2) . . ?
F3 C7 C15 118.6(2) . . ?
C8 C7 C15 122.8(2) . . ?
C7 C8 H8 121.6 . . ?
C13 C8 C7 116.8(2) . . ?
C13 C8 H8 121.6 . . ?
N4 C9 C6 111.56(18) . . ?
N4 C9 H9A 109.3 . . ?
N4 C9 H9B 109.3 . . ?
C6 C9 H9A 109.3 . . ?
C6 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2AA C10 C1AA 119.25(18) . . ?
N2AA C10 C14 107.69(17) . . ?
C14 C10 C1AA 133.01(19) . . ?
C9AA C11 H11A 108.5 . . ?
C9AA C11 H11B 108.5 . . ?
N2 C11 C9AA 115.11(17) . . ?
N2 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
F2AA C12 C3BA 117.9(2) . . ?
F2AA C12 C17 118.3(2) . . ?
C3BA C12 C17 123.8(2) . . ?
F2 C13 C6 116.9(2) . . ?
F2 C13 C8 118.5(2) . . ?
C8 C13 C6 124.6(2) . . ?
N2 C14 C10 104.54(18) . . ?
N2 C14 H14 127.7 . . ?
C10 C14 H14 127.7 . . ?
C7AA C15 C7 117.1(2) . . ?
C7AA C15 H15 121.5 . . ?
C7 C15 H15 121.5 . . ?
C9BA C16 H16 121.9 . . ?
C18 C16 C9BA 116.3(3) . . ?
C18 C16 H16 121.9 . . ?
C5BA C17 C12 115.7(2) . . ?
C5BA C17 H17 122.1 . . ?
C12 C17 H17 122.1 . . ?
C C18 C16 123.7(3) . . ?
F1 C18 C 118.1(3) . . ?
F1 C18 C16 118.2(4) . . ?
F5 B1 F7 105.8(12) . . ?
F5 B1 F8 104.2(13) . . ?
F6 B1 F5 112.9(11) . . ?
F6 B1 F7 109.9(12) . . ?
F6 B1 F8 112.4(13) . . ?
F8 B1 F7 111.4(14) . . ?
F5A B1A F6A 108.8(12) . . ?
F5A B1A F7A 108.2(11) . . ?
F5A B1A F8A 109.9(9) . . ?
F6A B1A F8A 111.2(13) . . ?
F7A B1A F6A 110.1(12) . . ?
F7A B1A F8A 108.6(13) . . ?
F9 B2 F10 109.9(14) . . ?
F9 B2 F12 102.9(10) . . ?
F11 B2 F9 108.9(13) . . ?
F11 B2 F10 109.5(12) . . ?
F11 B2 F12 114.8(11) . . ?
F12 B2 F10 110.6(12) . . ?
F9A B2A F12A 115.9(11) . . ?
F9A B2A F11A 110.7(10) . . ?
F9A B2A F10A 105.3(10) . . ?
F12A B2A F11A 106.5(11) . . ?
F10A B2A F12A 106.3(9) . . ?
F10A B2A F11A 112.2(11) . . ?

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
Co1A N N0AA N5 172.13(14) . . . . ?
Co1A N C2BA C6AA 10.7(2) . . . . ?
Co1A N C2BA C4BA -173.51(13) . . . . ?
Co1A N3 C6AA C2BA 15.09(19) . . . . ?
Co1A N3 C1AA C10 44.65(17) . . . . ?
Co1A N3 C0BA C5AA 173.10(12) . . . . ?
Co1A N2AA N3AA N2 171.63(15) . . . . ?
Co1A N2AA C10 C1AA 3.9(2) . . . . ?
Co1A N2AA C10 C14 -173.88(14) . . . . ?
F4AA C5BA C17 C12 -177.20(19) . . . . ?
F0AA C9BA C16 C18 -179.2(2) . . . . ?
F1AA C7AA C6 C9 -1.6(3) . . . . ?
F1AA C7AA C6 C13 179.53(19) . . . . ?
F1AA C7AA C15 C7 179.6(2) . . . . ?
N N0AA N5 C4BA -0.1(2) . . . . ?
N N0AA N5 C3 175.14(18) . . . . ?
N C2BA C6AA N3 -17.8(3) . . . . ?
N C2BA C4BA N5 -0.3(2) . . . . ?
F2AA C12 C17 C5BA 177.2(2) . . . . ?
N4AA N1 N4 C2 0.8(2) . . . . ?
N4AA N1 N4 C9 179.84(18) . . . . ?
N4AA C5AA C2 N4 0.4(2) . . . . ?
N4AA C5AA C0BA N3 -83.3(2) . . . . ?
N0AA N C2BA C6AA -175.49(17) . . . . ?
N0AA N C2BA C4BA 0.3(2) . . . . ?
N0AA N5 C4BA C2BA 0.2(2) . . . . ?
N0AA N5 C3 C6BA -89.0(2) . . . . ?
N3 C1AA C10 N2AA -34.8(3) . . . . ?
N3 C1AA C10 C14 142.3(2) . . . . ?
N2AA N3AA N2 C11 -173.89(17) . . . . ?
N2AA N3AA N2 C14 -0.8(2) . . . . ?
N2AA C10 C14 N2 0.0(2) . . . . ?
F3 C7 C8 C13 179.5(2) . . . . ?
F3 C7 C15 C7AA -179.2(2) . . . . ?
N3AA N2AA C10 C1AA 177.28(17) . . . . ?
N3AA N2AA C10 C14 -0.5(2) . . . . ?
N3AA N2 C11 C9AA -82.2(2) . . . . ?
N3AA N2 C14 C10 0.5(2) . . . . ?
N1 N4AA C5AA C2 0.1(2) . . . . ?
N1 N4AA C5AA C0BA 178.38(17) . . . . ?
N1 N4 C2 C5AA -0.7(2) . . . . ?
N1 N4 C9 C6 -102.8(2) . . . . ?
C5AA N4AA N1 N4 -0.6(2) . . . . ?
C7AA C6 C9 N4 90.1(2) . . . . ?
C7AA C6 C13 F2 -179.9(2) . . . . ?
C7AA C6 C13 C8 1.2(3) . . . . ?
C2 C5AA C0BA N3 94.5(2) . . . . ?
C2 N4 C9 C6 76.0(3) . . . . ?
C9AA C5BA C17 C12 1.2(3) . . . . ?
C2BA N N0AA N5 -0.2(2) . . . . ?
C3BA C12 C17 C5BA -2.1(3) . . . . ?
C6AA N3 C1AA C10 -73.28(19) . . . . ?
C6AA N3 C0BA C5AA -64.3(2) . . . . ?
C6AA C2BA C4BA N5 174.8(2) . . . . ?
C4BA N5 C3 C6BA 85.3(3) . . . . ?
C4BA C2BA C6AA N3 167.6(2) . . . . ?
C5BA C9AA C7BA F -179.46(19) . . . . ?
C5BA C9AA C7BA C3BA -1.3(3) . . . . ?
C5BA C9AA C11 N2 -61.9(3) . . . . ?
C1AA N3 C6AA C2BA 129.61(17) . . . . ?
C1AA N3 C0BA C5AA 57.7(2) . . . . ?
C1AA C10 C14 N2 -177.3(2) . . . . ?
C6BA C9BA C16 C18 1.2(4) . . . . ?
C7BA C9AA C5BA F4AA 178.83(18) . . . . ?
C7BA C9AA C5BA C17 0.4(3) . . . . ?
C7BA C9AA C11 N2 125.6(2) . . . . ?
C7BA C3BA C12 F2AA -178.00(19) . . . . ?
C7BA C3BA C12 C17 1.3(4) . . . . ?
C3 N5 C4BA C2BA -174.4(2) . . . . ?
C3 C6BA C9BA F0AA -0.8(3) . . . . ?
C3 C6BA C9BA C16 178.7(2) . . . . ?
C3 C6BA C0CA F4 0.4(3) . . . . ?
C3 C6BA C0CA C -179.6(2) . . . . ?
C0BA N3 C6AA C2BA -108.58(18) . . . . ?
C0BA N3 C1AA C10 164.59(16) . . . . ?
C0BA C5AA C2 N4 -177.67(19) . . . . ?
C9BA C6BA C3 N5 97.1(2) . . . . ?
C9BA C6BA C0CA F4 -179.82(19) . . . . ?
C9BA C6BA C0CA C 0.2(3) . . . . ?
C9BA C16 C18 C -0.6(4) . . . . ?
C9BA C16 C18 F1 179.8(2) . . . . ?
C0CA C6BA C3 N5 -83.1(2) . . . . ?
C0CA C6BA C9BA F0AA 179.38(19) . . . . ?
C0CA C6BA C9BA C16 -1.0(3) . . . . ?
C0CA C C18 F1 179.5(2) . . . . ?
C0CA C C18 C16 -0.2(4) . . . . ?
C6 C7AA C15 C7 -0.1(4) . . . . ?
C7 C8 C13 F2 -179.5(2) . . . . ?
C7 C8 C13 C6 -0.6(4) . . . . ?
C8 C7 C15 C7AA 0.7(4) . . . . ?
C9 N4 C2 C5AA -179.6(2) . . . . ?
C9 C6 C13 F2 1.2(3) . . . . ?
C9 C6 C13 C8 -177.7(2) . . . . ?
C10 N2AA N3AA N2 0.8(2) . . . . ?
C11 C9AA C5BA F4AA 6.0(3) . . . . ?
C11 C9AA C5BA C17 -172.5(2) . . . . ?
C11 C9AA C7BA F -6.4(3) . . . . ?
C11 C9AA C7BA C3BA 171.8(2) . . . . ?
C11 N2 C14 C10 173.07(19) . . . . ?
C12 C3BA C7BA F 178.7(2) . . . . ?
C12 C3BA C7BA C9AA 0.6(3) . . . . ?
C13 C6 C9 N4 -91.1(3) . . . . ?
C14 N2 C11 C9AA 105.8(3) . . . . ?
C15 C7AA C6 C9 178.0(2) . . . . ?
C15 C7AA C6 C13 -0.8(3) . . . . ?
C15 C7 C8 C13 -0.4(4) . . . . ?
C18 C C0CA F4 -179.6(2) . . . . ?
C18 C C0CA C6BA 0.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 580Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1.5[CH4O] in one cavity 
and another 0.5[CH4O] in another cavity per Formula Unit 
which account for 144 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.130 0.500 96.6 31.0 '1.5 MeOH'
2 0.250 0.370 0.000 96.6 31.0 '1.5 MeOH'
3 -0.250 0.630 0.000 96.6 31.0 '1.5 MeOH'
4 -0.250 0.870 0.500 96.6 31.0 '1.5 MeOH'
5 0.250 0.050 0.000 47.7 7.4 '0.5 MeOH'
6 0.250 0.450 0.500 47.7 7.4 '0.5 MeOH'
7 0.750 0.550 0.500 47.7 7.4 '0.5 MeOH'
8 0.750 0.950 0.000 47.7 7.4 '0.5 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bip522_a
_database_code_depnum_ccdc_archive 'CCDC 2070017'
loop_
_audit_author_name
_audit_author_address
'Julia Beerhues'
;FU Berlin
Germany
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H30 F30 Fe N20, 2(B F4)'
_chemical_formula_sum            'C60 H30 B2 F38 Fe N20'
_chemical_formula_weight         1830.51
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2429(9)
_cell_length_b                   9.3972(5)
_cell_length_c                   24.0242(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.545(2)
_cell_angle_gamma                90
_cell_volume                     3532.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.423
_cell_measurement_theta_min      2.339
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         2.339
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi 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                4691
_reflns_number_total             6497
_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.
 
 _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       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.710
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.710
_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)+(0.1638P)²+33.1774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2179
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C13(H13a,H13b), C20(H20a,H20b), C30(H30a,H30b), C23(H23a,
 H23b), C33(H33a,H33b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C32(H32)
;
_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
Fe1 Fe 0.500000 1.000000 0.500000 0.0139(2) Uani 1 2 d S . P . .
N1 N 0.5739(2) 0.8218(4) 0.54128(16) 0.0179(8) Uani 1 1 d . . . . .
N10 N 0.5595(2) 1.0947(4) 0.57360(16) 0.0182(8) Uani 1 1 d . . . . .
F10 F 0.68098(19) 1.2987(4) 0.80133(13) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.6249(3) 0.8602(5) 0.6018(2) 0.0289(11) Uani 1 1 d . . . . .
H10A H 0.607194 0.798885 0.630069 0.035 Uiso 1 1 calc R U . . .
H10B H 0.686443 0.843371 0.605902 0.035 Uiso 1 1 calc R U . . .
N11 N 0.5579(2) 1.2263(4) 0.59243(16) 0.0195(8) Uani 1 1 d . . . . .
F11 F 0.5816(2) 1.3140(4) 0.87404(13) 0.0438(9) Uani 1 1 d . . . . .
C11 C 0.6113(3) 1.0119(5) 0.61427(19) 0.0195(9) Uani 1 1 d . . . . .
N12 N 0.6103(3) 1.2257(4) 0.64621(17) 0.0216(8) Uani 1 1 d . . . . .
F12 F 0.4139(2) 1.3808(5) 0.83450(15) 0.0554(11) Uani 1 1 d . . . . .
C12 C 0.6443(3) 1.0964(5) 0.6618(2) 0.0215(10) Uani 1 1 d . . . . .
H12 H 0.682396 1.069461 0.697645 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6226(3) 1.3571(5) 0.6810(2) 0.0249(11) Uani 1 1 d . . . . .
H13A H 0.609575 1.440425 0.654862 0.030 Uiso 1 1 calc R U . . .
H13B H 0.683123 1.364018 0.703613 0.030 Uiso 1 1 calc R U . . .
F13 F 0.3459(2) 1.4346(5) 0.72038(16) 0.0583(11) Uani 1 1 d . . . . .
C15 C 0.5983(3) 1.3331(5) 0.7800(2) 0.0263(11) Uani 1 1 d . . . . .
C14 C 0.5664(3) 1.3601(5) 0.7213(2) 0.0213(10) Uani 1 1 d . . . . .
F14 F 0.4455(2) 1.4229(3) 0.64668(13) 0.0387(8) Uani 1 1 d . . . . .
C17 C 0.4630(3) 1.3745(6) 0.7979(2) 0.0330(12) Uani 1 1 d . . . . .
C16 C 0.5478(3) 1.3403(6) 0.8172(2) 0.0288(11) Uani 1 1 d . . . . .
C18 C 0.4293(3) 1.4009(6) 0.7400(2) 0.0344(13) Uani 1 1 d . . . . .
C19 C 0.4810(3) 1.3943(5) 0.7028(2) 0.0267(11) Uani 1 1 d . . . . .
N20 N 0.4183(2) 0.9178(4) 0.54122(15) 0.0183(8) Uani 1 1 d . . . . .
F20 F 0.4134(2) 1.0628(3) 0.69382(14) 0.0450(9) Uani 1 1 d . . . . .
C20 C 0.5092(3) 0.7116(5) 0.5442(2) 0.0209(10) Uani 1 1 d . . . . .
H20A H 0.486477 0.666314 0.505970 0.025 Uiso 1 1 calc R U . . .
H20B H 0.535343 0.636956 0.572546 0.025 Uiso 1 1 calc R U . . .
N21 N 0.3574(3) 0.9691(4) 0.56231(16) 0.0225(9) Uani 1 1 d . . . . .
F21 F 0.4926(3) 1.0209(4) 0.80666(17) 0.0602(11) Uani 1 1 d . . . . .
C21 C 0.4395(3) 0.7849(5) 0.56233(19) 0.0193(10) Uani 1 1 d . . . . .
N22 N 0.3400(2) 0.8671(4) 0.59641(16) 0.0212(9) Uani 1 1 d . . . . .
F22 F 0.4441(3) 0.8022(5) 0.86373(16) 0.0685(13) Uani 1 1 d . . . . .
C22 C 0.3904(3) 0.7511(5) 0.5981(2) 0.0231(10) Uani 1 1 d . . . . .
H22 H 0.391148 0.665804 0.619453 0.028 Uiso 1 1 calc R U . . .
N30 N 0.6399(3) 0.5019(5) 0.5094(2) 0.0351(11) Uani 1 1 d . . . . .
F30 F 0.9306(3) 0.4501(4) 0.5394(2) 0.0624(11) Uani 1 1 d . . . . .
C30 C 0.6329(3) 0.7635(5) 0.5086(2) 0.0213(10) Uani 1 1 d . . . . .
H30A H 0.677879 0.834915 0.509107 0.026 Uiso 1 1 calc R U . . .
H30B H 0.600138 0.749575 0.467781 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2938(3) 0.7664(6) 0.7241(2) 0.0286(11) Uani 1 1 d . . . . .
C28 C 0.3350(4) 0.7423(6) 0.7817(2) 0.0379(13) Uani 1 1 d . . . . .
C27 C 0.4029(4) 0.8269(7) 0.8088(2) 0.0416(14) Uani 1 1 d . . . . .
C26 C 0.4280(4) 0.9359(6) 0.7794(3) 0.0384(13) Uani 1 1 d . . . . .
C25 C 0.3867(3) 0.9573(5) 0.7228(2) 0.0286(11) Uani 1 1 d . . . . .
C24 C 0.3194(3) 0.8729(5) 0.6930(2) 0.0237(10) Uani 1 1 d . . . . .
F24 F 0.2281(2) 0.6816(4) 0.69974(14) 0.0421(8) Uani 1 1 d . . . . .
C23 C 0.2783(3) 0.8937(6) 0.6299(2) 0.0264(11) Uani 1 1 d . . . . .
H23A H 0.229282 0.827786 0.617107 0.032 Uiso 1 1 calc R U . . .
H23B H 0.256398 0.992273 0.622934 0.032 Uiso 1 1 calc R U . . .
F23 F 0.3084(3) 0.6374(5) 0.81035(16) 0.0642(12) Uani 1 1 d . . . . .
N31 N 0.6890(3) 0.3957(5) 0.5352(2) 0.0383(12) Uani 1 1 d . . . . .
F31 F 0.9805(3) 0.2803(5) 0.4627(2) 0.0686(13) Uani 1 1 d . . . . .
C31 C 0.6752(3) 0.6248(5) 0.5315(2) 0.0194(10) Uani 1 1 d . . . . .
N32 N 0.7561(3) 0.4536(5) 0.57261(18) 0.0285(10) Uani 1 1 d . . . . .
F32 F 0.9268(2) 0.0078(4) 0.44844(14) 0.0435(8) Uani 1 1 d . . . . .
C33 C 0.8228(4) 0.3595(7) 0.6068(3) 0.0425(15) Uani 1 1 d . . . . .
H33A H 0.799249 0.301451 0.633366 0.051 Uiso 1 1 calc R U . . .
H33B H 0.870625 0.416994 0.630314 0.051 Uiso 1 1 calc R U . . .
F33 F 0.8298(2) -0.0993(3) 0.51297(15) 0.0421(8) Uani 1 1 d . . . . .
C34 C 0.8547(3) 0.2632(6) 0.5667(2) 0.0308(12) Uani 1 1 d . . . . .
F34 F 0.7800(2) 0.0658(4) 0.58926(15) 0.0474(9) Uani 1 1 d . . . . .
C35 C 0.9056(4) 0.3130(6) 0.5336(3) 0.0392(14) Uani 1 1 d . . . . .
C36 C 0.9310(4) 0.2286(7) 0.4940(3) 0.0397(14) Uani 1 1 d . . . . .
C37 C 0.9041(3) 0.0906(6) 0.4873(2) 0.0317(12) Uani 1 1 d . . . . .
C38 C 0.8545(3) 0.0366(6) 0.5194(2) 0.0282(11) Uani 1 1 d . . . . .
C39 C 0.8300(3) 0.1233(6) 0.5589(2) 0.0319(12) Uani 1 1 d . . . . .
B100 B 0.8936(4) 0.2206(7) 0.7509(3) 0.0309(13) Uani 1 1 d . . . . .
F101 F 0.9277(3) 0.1852(4) 0.70507(15) 0.0524(10) Uani 1 1 d . . . . .
F102 F 0.9546(3) 0.1980(5) 0.80158(16) 0.0701(13) Uani 1 1 d . . . . .
F103 F 0.8262(2) 0.1325(5) 0.7503(2) 0.0727(13) Uani 1 1 d . . . . .
F104 F 0.8631(3) 0.3582(4) 0.74540(18) 0.0722(14) Uani 1 1 d . . . . .
C32 C 0.7495(3) 0.5953(6) 0.5717(2) 0.0338(13) Uani 1 1 d . . . . .
H32 H 0.788532 0.661499 0.594394 0.041 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
Fe1 N1 2.143(4) 3_676 y
Fe1 N1 2.143(4) . y
Fe1 N10 1.984(4) . y
Fe1 N10 1.984(4) 3_676 y
Fe1 N20 2.010(4) . y
Fe1 N20 2.011(4) 3_676 y
N1 C10 1.513(6) . ?
N1 C20 1.491(6) . ?
N1 C30 1.496(6) . ?
N10 N11 1.320(5) . ?
N10 C11 1.352(6) . ?
F10 C15 1.342(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.485(7) . ?
N11 N12 1.344(5) . ?
F11 C16 1.350(6) . ?
C11 C12 1.376(7) . ?
N12 C12 1.346(6) . ?
N12 C13 1.473(6) . ?
F12 C17 1.338(6) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(7) . ?
F13 C18 1.346(6) . ?
C15 C14 1.389(7) . ?
C15 C16 1.369(7) . ?
C14 C19 1.378(7) . ?
F14 C19 1.343(6) . ?
C17 C16 1.368(8) . ?
C17 C18 1.373(8) . ?
C18 C19 1.383(8) . ?
N20 N21 1.319(5) . ?
N20 C21 1.357(6) . ?
F20 C25 1.348(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.486(6) . ?
N21 N22 1.339(6) . ?
F21 C26 1.342(7) . ?
C21 C22 1.358(7) . ?
N22 C22 1.357(6) . ?
N22 C23 1.465(6) . ?
F22 C27 1.330(7) . ?
C22 H22 0.9500 . ?
N30 N31 1.323(6) . ?
N30 C31 1.334(6) . ?
F30 C35 1.346(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.507(6) . ?
C29 C28 1.384(8) . ?
C29 C24 1.378(7) . ?
C29 F24 1.335(6) . ?
C28 C27 1.374(9) . ?
C28 F23 1.339(6) . ?
C27 C26 1.367(9) . ?
C26 C25 1.361(8) . ?
C25 C24 1.383(7) . ?
C24 C23 1.498(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N31 N32 1.329(6) . ?
F31 C36 1.330(7) . ?
C31 C32 1.357(7) . ?
N32 C33 1.468(7) . ?
N32 C32 1.335(7) . ?
F32 C37 1.340(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(8) . ?
F33 C38 1.336(6) . ?
C34 C35 1.374(8) . ?
C34 C39 1.372(8) . ?
F34 C39 1.342(6) . ?
C35 C36 1.384(9) . ?
C36 C37 1.365(9) . ?
C37 C38 1.354(8) . ?
C38 C39 1.388(8) . ?
B100 F101 1.399(7) . ?
B100 F102 1.365(7) . ?
B100 F103 1.370(8) . ?
B100 F104 1.378(7) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.00(12) . 3_676 y
N10 Fe1 N1 81.91(15) . . y
N10 Fe1 N1 98.09(15) . 3_676 y
N10 Fe1 N1 81.91(15) 3_676 3_676 y
N10 Fe1 N1 98.09(15) 3_676 . y
N10 Fe1 N10 180.0 . 3_676 y
N10 Fe1 N20 92.22(15) . 3_676 y
N10 Fe1 N20 87.78(15) . . y
N10 Fe1 N20 92.22(15) 3_676 . y
N10 Fe1 N20 87.78(15) 3_676 3_676 y
N20 Fe1 N1 99.58(15) 3_676 . y
N20 Fe1 N1 80.42(15) 3_676 3_676 y
N20 Fe1 N1 80.42(15) . . y
N20 Fe1 N1 99.59(15) . 3_676 y
N20 Fe1 N20 180.0 . 3_676 y
C10 N1 Fe1 110.7(3) . . ?
C20 N1 Fe1 104.5(3) . . ?
C20 N1 C10 109.4(4) . . ?
C20 N1 C30 109.2(3) . . ?
C30 N1 Fe1 113.7(3) . . ?
C30 N1 C10 109.3(4) . . ?
N11 N10 Fe1 132.5(3) . . ?
N11 N10 C11 110.9(4) . . ?
C11 N10 Fe1 116.5(3) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 N1 110.5(4) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N10 N11 N12 105.1(4) . . ?
N10 C11 C10 120.3(4) . . ?
N10 C11 C12 107.3(4) . . ?
C12 C11 C10 132.4(4) . . ?
N11 N12 C12 112.2(4) . . ?
N11 N12 C13 119.7(4) . . ?
C12 N12 C13 128.0(4) . . ?
C11 C12 H12 127.8 . . ?
N12 C12 C11 104.5(4) . . ?
N12 C12 H12 127.8 . . ?
N12 C13 H13A 109.3 . . ?
N12 C13 H13B 109.3 . . ?
N12 C13 C14 111.6(4) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
F10 C15 C14 119.7(4) . . ?
F10 C15 C16 118.4(4) . . ?
C16 C15 C14 121.9(5) . . ?
C15 C14 C13 121.8(4) . . ?
C19 C14 C13 122.1(4) . . ?
C19 C14 C15 116.1(4) . . ?
F12 C17 C16 120.6(5) . . ?
F12 C17 C18 120.7(5) . . ?
C16 C17 C18 118.6(5) . . ?
F11 C16 C15 120.0(5) . . ?
F11 C16 C17 119.1(5) . . ?
C17 C16 C15 121.0(5) . . ?
F13 C18 C17 119.2(5) . . ?
F13 C18 C19 120.8(5) . . ?
C17 C18 C19 120.0(5) . . ?
C14 C19 C18 122.4(5) . . ?
F14 C19 C14 119.6(4) . . ?
F14 C19 C18 118.0(5) . . ?
N21 N20 Fe1 135.3(3) . . ?
N21 N20 C21 109.6(4) . . ?
C21 N20 Fe1 113.8(3) . . ?
N1 C20 H20A 110.3 . . ?
N1 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 N1 107.1(4) . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
N20 N21 N22 106.0(4) . . ?
N20 C21 C20 117.0(4) . . ?
N20 C21 C22 108.6(4) . . ?
C22 C21 C20 134.4(4) . . ?
N21 N22 C22 111.7(4) . . ?
N21 N22 C23 120.0(4) . . ?
C22 N22 C23 128.1(4) . . ?
C21 C22 H22 127.9 . . ?
N22 C22 C21 104.2(4) . . ?
N22 C22 H22 127.9 . . ?
N31 N30 C31 109.0(4) . . ?
N1 C30 H30A 108.6 . . ?
N1 C30 H30B 108.6 . . ?
N1 C30 C31 114.7(4) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C24 C29 C28 121.7(5) . . ?
F24 C29 C28 117.1(5) . . ?
F24 C29 C24 121.2(5) . . ?
C27 C28 C29 119.4(5) . . ?
F23 C28 C29 119.9(5) . . ?
F23 C28 C27 120.7(5) . . ?
F22 C27 C28 119.7(5) . . ?
F22 C27 C26 120.2(6) . . ?
C26 C27 C28 120.1(5) . . ?
F21 C26 C27 119.7(5) . . ?
F21 C26 C25 120.8(5) . . ?
C25 C26 C27 119.5(5) . . ?
F20 C25 C26 118.9(5) . . ?
F20 C25 C24 118.3(5) . . ?
C26 C25 C24 122.8(5) . . ?
C29 C24 C25 116.6(5) . . ?
C29 C24 C23 121.8(5) . . ?
C25 C24 C23 121.6(5) . . ?
N22 C23 C24 110.4(4) . . ?
N22 C23 H23A 109.6 . . ?
N22 C23 H23B 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N30 N31 N32 106.8(4) . . ?
N30 C31 C30 119.9(4) . . ?
N30 C31 C32 108.1(4) . . ?
C32 C31 C30 131.9(4) . . ?
N31 N32 C33 118.7(5) . . ?
N31 N32 C32 110.4(4) . . ?
C32 N32 C33 130.9(5) . . ?
N32 C33 H33A 109.8 . . ?
N32 C33 H33B 109.8 . . ?
N32 C33 C34 109.4(4) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C35 C34 C33 121.9(5) . . ?
C39 C34 C33 121.5(5) . . ?
C39 C34 C35 116.5(5) . . ?
F30 C35 C34 118.5(6) . . ?
F30 C35 C36 118.9(6) . . ?
C34 C35 C36 122.6(5) . . ?
F31 C36 C35 121.1(6) . . ?
F31 C36 C37 120.2(5) . . ?
C37 C36 C35 118.8(5) . . ?
F32 C37 C36 119.7(5) . . ?
F32 C37 C38 119.7(5) . . ?
C38 C37 C36 120.6(5) . . ?
F33 C38 C37 119.9(5) . . ?
F33 C38 C39 120.5(5) . . ?
C37 C38 C39 119.6(5) . . ?
C34 C39 C38 122.0(5) . . ?
F34 C39 C34 120.6(5) . . ?
F34 C39 C38 117.5(5) . . ?
F102 B100 F101 108.6(5) . . ?
F102 B100 F103 107.6(5) . . ?
F102 B100 F104 112.9(5) . . ?
F103 B100 F101 109.4(5) . . ?
F103 B100 F104 107.5(5) . . ?
F104 B100 F101 110.8(5) . . ?
C31 C32 H32 127.2 . . ?
N32 C32 C31 105.5(5) . . ?
N32 C32 H32 127.2 . . ?

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
Fe1 N1 C10 C11 -2.0(5) . . . . ?
Fe1 N1 C20 C21 -43.0(4) . . . . ?
Fe1 N1 C30 C31 -170.8(3) . . . . ?
Fe1 N10 N11 N12 178.8(3) . . . . ?
Fe1 N10 C11 C10 3.0(6) . . . . ?
Fe1 N10 C11 C12 -178.6(3) . . . . ?
Fe1 N20 N21 N22 -165.8(3) . . . . ?
Fe1 N20 C21 C20 -9.7(5) . . . . ?
Fe1 N20 C21 C22 168.6(3) . . . . ?
N1 C10 C11 N10 -0.4(6) . . . . ?
N1 C10 C11 C12 -178.4(5) . . . . ?
N1 C20 C21 N20 37.1(5) . . . . ?
N1 C20 C21 C22 -140.7(5) . . . . ?
N1 C30 C31 N30 93.6(5) . . . . ?
N1 C30 C31 C32 -89.4(6) . . . . ?
N10 N11 N12 C12 -0.6(5) . . . . ?
N10 N11 N12 C13 -178.9(4) . . . . ?
N10 C11 C12 N12 -0.6(5) . . . . ?
F10 C15 C14 C13 -2.3(7) . . . . ?
F10 C15 C14 C19 179.8(4) . . . . ?
F10 C15 C16 F11 0.5(8) . . . . ?
F10 C15 C16 C17 -179.8(5) . . . . ?
C10 N1 C20 C21 75.5(4) . . . . ?
C10 N1 C30 C31 65.0(5) . . . . ?
C10 C11 C12 N12 177.6(5) . . . . ?
N11 N10 C11 C10 -178.1(4) . . . . ?
N11 N10 C11 C12 0.2(5) . . . . ?
N11 N12 C12 C11 0.7(5) . . . . ?
N11 N12 C13 C14 97.1(5) . . . . ?
C11 N10 N11 N12 0.2(5) . . . . ?
N12 C13 C14 C15 103.6(5) . . . . ?
N12 C13 C14 C19 -78.7(6) . . . . ?
F12 C17 C16 F11 -0.5(8) . . . . ?
F12 C17 C16 C15 179.8(5) . . . . ?
F12 C17 C18 F13 0.5(8) . . . . ?
F12 C17 C18 C19 179.8(5) . . . . ?
C12 N12 C13 C14 -81.0(6) . . . . ?
C13 N12 C12 C11 178.9(4) . . . . ?
C13 C14 C19 F14 1.6(7) . . . . ?
C13 C14 C19 C18 -178.3(5) . . . . ?
F13 C18 C19 C14 -179.9(5) . . . . ?
F13 C18 C19 F14 0.2(8) . . . . ?
C15 C14 C19 F14 179.5(4) . . . . ?
C15 C14 C19 C18 -0.4(7) . . . . ?
C14 C15 C16 F11 -179.6(5) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C17 C18 C19 F14 -179.1(5) . . . . ?
C16 C15 C14 C13 177.8(5) . . . . ?
C16 C15 C14 C19 0.0(7) . . . . ?
C16 C17 C18 F13 180.0(5) . . . . ?
C16 C17 C18 C19 -0.8(8) . . . . ?
C18 C17 C16 F11 -179.9(5) . . . . ?
C18 C17 C16 C15 0.3(8) . . . . ?
N20 N21 N22 C22 1.0(5) . . . . ?
N20 N21 N22 C23 176.0(4) . . . . ?
N20 C21 C22 N22 0.7(5) . . . . ?
F20 C25 C24 C29 -179.8(5) . . . . ?
F20 C25 C24 C23 1.9(7) . . . . ?
C20 N1 C10 C11 -116.6(4) . . . . ?
C20 N1 C30 C31 -54.6(5) . . . . ?
C20 C21 C22 N22 178.6(5) . . . . ?
N21 N20 C21 C20 -178.5(4) . . . . ?
N21 N20 C21 C22 -0.1(5) . . . . ?
N21 N22 C22 C21 -1.0(5) . . . . ?
N21 N22 C23 C24 -121.9(5) . . . . ?
F21 C26 C25 F20 2.0(8) . . . . ?
F21 C26 C25 C24 -179.6(5) . . . . ?
C21 N20 N21 N22 -0.5(5) . . . . ?
F22 C27 C26 F21 -2.2(9) . . . . ?
F22 C27 C26 C25 178.2(6) . . . . ?
C22 N22 C23 C24 52.2(7) . . . . ?
N30 N31 N32 C33 -178.8(5) . . . . ?
N30 N31 N32 C32 1.0(6) . . . . ?
N30 C31 C32 N32 -0.2(6) . . . . ?
F30 C35 C36 F31 1.1(9) . . . . ?
F30 C35 C36 C37 -178.5(5) . . . . ?
C30 N1 C10 C11 123.9(4) . . . . ?
C30 N1 C20 C21 -165.0(4) . . . . ?
C30 C31 C32 N32 -177.5(5) . . . . ?
C29 C28 C27 F22 -178.4(6) . . . . ?
C29 C28 C27 C26 1.5(10) . . . . ?
C29 C24 C23 N22 -115.3(5) . . . . ?
C28 C29 C24 C25 -2.0(8) . . . . ?
C28 C29 C24 C23 176.3(5) . . . . ?
C28 C27 C26 F21 177.9(6) . . . . ?
C28 C27 C26 C25 -1.7(9) . . . . ?
C27 C26 C25 F20 -178.4(5) . . . . ?
C27 C26 C25 C24 0.0(9) . . . . ?
C26 C25 C24 C29 1.8(8) . . . . ?
C26 C25 C24 C23 -176.5(5) . . . . ?
C25 C24 C23 N22 62.9(6) . . . . ?
C24 C29 C28 C27 0.4(9) . . . . ?
C24 C29 C28 F23 -179.7(5) . . . . ?
F24 C29 C28 C27 -179.9(5) . . . . ?
F24 C29 C28 F23 0.0(8) . . . . ?
F24 C29 C24 C25 178.3(5) . . . . ?
F24 C29 C24 C23 -3.4(8) . . . . ?
C23 N22 C22 C21 -175.6(4) . . . . ?
F23 C28 C27 F22 1.7(10) . . . . ?
F23 C28 C27 C26 -178.4(6) . . . . ?
N31 N30 C31 C30 178.6(4) . . . . ?
N31 N30 C31 C32 0.9(6) . . . . ?
N31 N32 C33 C34 54.9(7) . . . . ?
N31 N32 C32 C31 -0.5(6) . . . . ?
F31 C36 C37 F32 -0.8(8) . . . . ?
F31 C36 C37 C38 179.3(5) . . . . ?
C31 N30 N31 N32 -1.2(6) . . . . ?
N32 C33 C34 C35 72.8(7) . . . . ?
N32 C33 C34 C39 -103.1(6) . . . . ?
F32 C37 C38 F33 1.2(7) . . . . ?
F32 C37 C38 C39 -179.0(4) . . . . ?
C33 N32 C32 C31 179.4(5) . . . . ?
C33 C34 C35 F30 3.1(8) . . . . ?
C33 C34 C35 C36 -175.8(5) . . . . ?
C33 C34 C39 F34 -3.7(8) . . . . ?
C33 C34 C39 C38 175.7(5) . . . . ?
F33 C38 C39 C34 179.6(5) . . . . ?
F33 C38 C39 F34 -1.0(7) . . . . ?
C34 C35 C36 F31 -179.9(5) . . . . ?
C34 C35 C36 C37 0.5(9) . . . . ?
C35 C34 C39 F34 -179.8(5) . . . . ?
C35 C34 C39 C38 -0.4(8) . . . . ?
C35 C36 C37 F32 178.9(5) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 F33 -178.9(5) . . . . ?
C36 C37 C38 C39 1.0(8) . . . . ?
C37 C38 C39 C34 -0.2(8) . . . . ?
C37 C38 C39 F34 179.2(5) . . . . ?
C39 C34 C35 F30 179.2(5) . . . . ?
C39 C34 C35 C36 0.3(8) . . . . ?
C32 N32 C33 C34 -125.0(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 268Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CH4O] per Formula Unit 
which account for 72 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.220 0.405 0.584 66.8 17.9 '1 MeOH'
2 0.280 0.905 0.916 66.8 17.8 '1 MeOH'
3 0.720 0.095 0.084 66.8 17.9 '1 MeOH'
4 0.780 0.595 0.416 66.8 17.8 '1 MeOH'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bip576_2_a
_database_code_depnum_ccdc_archive 'CCDC 2070021'
loop_
_audit_author_name
_audit_author_address
'Maite Noessler'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C60 H30 Co F30 N20), 4(B F4), 3.4(C4.3 H3.58 F0.75), C4 H10 O, 2(C1.7 H1.42 F0.25)'
_chemical_formula_sum            'C142 H85 B4 Co2 F79 N40 O'
_chemical_formula_weight         4029.59
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7351(10)
_cell_length_b                   18.920(2)
_cell_length_c                   19.260(2)
_cell_angle_alpha                68.474(4)
_cell_angle_beta                 80.359(3)
_cell_angle_gamma                86.509(3)
_cell_volume                     3921.8(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10992
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.462
_cell_measurement_theta_min      2.249
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1137 before and 0.0749 after correction. The Ratio of minimum to maximum transmission is 0.9228. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2010
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104728
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10992
_reflns_number_total             14271
_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       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0(Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
'SHELXT 2014/5 (Sheldrick, 2014), intrinsic phasing'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         14271
_refine_ls_number_restraints     720
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.145
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+7.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C25 \\sim C26-C25 \\sim C27-C26 \\sim C28-C27 \\sim C29-C28 \\sim C30-C29
\\sim C26B-C1A \\sim C30B-
 C1A \\sim C30B-C29B \\sim C29B-C28B \\sim C28B-C27B \\sim C27B-C26B
 with sigma of 0.02
 F15-C30 \\sim F14-C29 \\sim F13-C28 \\sim F12-C27 \\sim F11-C26 \\sim
F15B-C30B \\sim F14B-C29B ~
 F13B-C28B \\sim F12B-C27B \\sim F11B-C26B
 with sigma of 0.02
 C21A-C20A \\sim C21A-C16A \\sim C20A-C19A \\sim C19A-C18A \\sim C18A-C17A
\\sim C17A-C16A \\sim C18-
 C17 \\sim C17-C16 \\sim C21-C16 \\sim C21-C20 \\sim C20-C19 \\sim C19-C18
 with sigma of 0.02
 F5A-C17A \\sim F4A-C18A \\sim F3A-C19A \\sim F2A-C20A \\sim F1A-C21A \\sim
F4-C18 \\sim F3-C19 \\sim F2-
 C20 \\sim F1-C21 \\sim F5-C17
 with sigma of 0.02
 C16-C15 \\sim C16A-C15
 with sigma of 0.2
 C9AA-C7AA \\sim C9AA-C6AA \\sim C6AA-C4AA \\sim C4AA-C3AA \\sim C5AA-C3AA
\\sim C7AA-C5AA
 with sigma of 0.02
 C62-C61 \\sim C66-C61 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.02
 C37A-C36 \\sim C37-C36
 with sigma of 0.02
 O1-C71 \\sim O1-C72
 with sigma of 0.02
 O1-C70 \\sim C73-O1
 with sigma of 0.02
 C3AA-C7AA \\sim C4AA-C9AA
 with sigma of 0.02
 C5AA-C6AA \\sim C7AA-C4AA \\sim C3AA-C9AA
 with sigma of 0.02
 C66A-C62A \\sim C63A-C65A
 with sigma of 0.02
 C66A-C61A \\sim C62A-C63A \\sim C64A-C65A \\sim C61-C62 \\sim C63-C64 \\sim
C65-C66
 with sigma of 0.02
 C61A-C62A \\sim C63A-C64A \\sim C65A-C66A
 with sigma of 0.02
 C61A-C64A \\sim C66A-C63A \\sim C62A-C65A
 with sigma of 0.02
 C73-C72 \\sim C71-C70
 with sigma of 0.02
 C73-C71 \\sim C72-C70
 with sigma of 0.02
 C41A-C40A \\sim C42A-C37A \\sim C42A-C41A \\sim C40A-C39A \\sim C39A-C38A
\\sim C38A-C37A \\sim C42-
 C37 \\sim C42-C41 \\sim C41-C40 \\sim C40-C39 \\sim C39-C38 \\sim C38-C37
 with sigma of 0.02
 C42A-C38A \\sim C41A-C39A \\sim C38-C42 \\sim C39-C41
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A \\sim C41A-C38A \\sim C41-C38 \\sim C42A-C39A \\sim
C42-C39
 with sigma of 0.02
 C42A-C37A \\sim C38A-C37A \\sim C42-C37 \\sim C38-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F16 \\sim F17 \\sim F18 \\sim C40 \\sim C41 \\sim C42 \\sim F18A \\sim C40A
\\sim F17A \\sim C41A \\sim F16A \\sim C42A \\sim F19 \\sim F20 \\sim C38 \\sim
C39 \\sim C38A \\sim C39A \\sim F19A \\sim F20A \\sim C37 \\sim C37A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H24C)=Sof(H24D)=Sof(C1A)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=
 Sof(C30B)=Sof(F11B)=Sof(F12B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C21A)=Sof(C20A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=
 Sof(C18)=Sof(C19)=Sof(C21)=Sof(C20)=FVAR(2)
 Sof(C66A)=Sof(H66A)=Sof(C62A)=Sof(H62A)=Sof(C65A)=Sof(H65A)=Sof(C61A)=
 Sof(C64A)=Sof(H64A)=Sof(C63A)=Sof(H63A)=1-FVAR(3)
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=FVAR(3)
 Sof(H36C)=Sof(H36D)=Sof(F18A)=Sof(C40A)=Sof(F17A)=Sof(C41A)=Sof(F16A)=
 Sof(C42A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(F19A)=Sof(F20A)=1-FVAR(4)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(C37)=Sof(H36A)=Sof(H36B)=
 Sof(C38)=Sof(C39)=Sof(C40)=Sof(C41)=Sof(C42)=FVAR(4)
 Fixed Sof: O1(0.5) C6AA(0.5) H6AA(0.5) C72(0.5) H72A(0.5) H72B(0.5) C4AA(0.5)
 H4AA(0.5) C3AA(0.5) H3AA(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C71(0.5) H71A(0.5) H71B(0.5) C7AA(0.5) H7AA(0.5)
 C5AA(0.5) C9AA(0.5) H9AA(0.5) F0AA(0.5) F31A(0.25) F31(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C15(H15A,H15B), C15(H15C,
 H15D), C24(H24A,H24B), C24(H24C,H24D), C32(H32A,H32B), C31(H31A,H31B),
 C33(H33A,H33B), C36(H36A,H36B), C36(H36C,H36D), C45(H45A,H45B), C54(H54A,H54B),
  C72(H72A,H72B), C71(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C23(H23), C35(H35), C44(H44), C53(H53), C62(H62), C63(H63),
 C64(H64), C65(H65), C66(H66), C6AA(H6AA), C4AA(H4AA), C3AA(H3AA), C7AA(H7AA),
 C9AA(H9AA), C66A(H66A), C62A(H62A), C65A(H65A), C64A(H64A), C63A(H63A)
5.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_vrf_SHFSU01_bip576_2_a
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.10
RESPONSE: Additional unresolved disorder of solvent triggers refinement oszillation.
;
_vrf_PLAT080_bip576_2_a          
;
PROBLEM: Maximum Shift/Error ............................       0.14 Why ?
RESPONSE: Additional unresolved disorder of solvent triggers refinement oszillation.
;
_vrf_PLAT213_bip576_2_a          
;
PROBLEM: Atom F13B            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Additional angular disorder of pentafluorobenzyl moiety.
;
_vrf_PLAT220_bip576_2_a          
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: Additional angular disorder of moiety.
;
_vrf_PLAT221_bip576_2_a          
;
PROBLEM: Solv./Anion  Resd 5  C   Ueq(max)/Ueq(min) Range        9.1 Ratio
RESPONSE: Additional angular disorder of solvent/anion.
;
_vrf_PLAT230_bip576_2_a          
;
PROBLEM:  Hirshfeld Test Diff for    F6       --C8       .        9.3 s.u.  
RESPONSE: Additional angular disorder of pentafluorobenzyl moiety.
PROBLEM:   Hirshfeld Test Diff for    N2       --C43      .        8.5 s.u.  
RESPONSE:  Due to unsatifactory absorption correction in the vicinity of heavy atom. 
;
_vrf_PLAT910_bip576_2_a          
;
PROBLEM:   Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE:  Two low-order reflections have been 'Omitted' from the least-squares refinement.
;
_vrf_PLAT936_bip576_2_a          
;
PROBLEM:   The Embedded .res File Includes a DAMP Command .     5000.0 Report 
RESPONSE:  Mandatory due to large amount of closely neighboured disordered.  
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.000000 0.500000 0.01366(5) Uani 1 2 d S T P . .
N1 N 0.19106(7) -0.01024(4) 0.46500(5) 0.0161(2) Uani 1 1 d . . . . .
F1 F -0.12049(13) 0.28284(6) 0.88033(8) 0.0482(4) Uani 0.6173(8) 1 d D . . A 1
C1 C 0.24331(9) 0.53379(6) 0.48575(6) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.171753 0.541878 0.517333 0.025 Uiso 1 1 calc R . . . .
H1B H 0.221013 0.518910 0.445661 0.025 Uiso 1 1 calc R . . . .
B1 B 0.51981(11) 0.17787(7) 0.45039(8) 0.0271(4) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.01660(5) Uani 1 2 d S T P . .
N2 N 0.06773(7) 0.05446(5) 0.56286(5) 0.0173(2) Uani 1 1 d . . . . .
F2 F -0.11707(13) 0.28849(7) 1.01825(8) 0.0492(4) Uani 0.6173(8) 1 d D . . A 1
C2 C 0.28464(9) 0.46168(6) 0.61468(6) 0.0218(3) Uani 1 1 d . . . . .
H2A H 0.290572 0.511693 0.619301 0.026 Uiso 1 1 calc R . . . .
H2B H 0.343774 0.428094 0.641664 0.026 Uiso 1 1 calc R . . . .
B2 B -0.02519(12) -0.35139(8) 0.54309(8) 0.0289(4) Uani 1 1 d . . . . .
F3 F -0.0825(2) 0.42275(8) 1.03088(8) 0.0820(7) Uani 0.6173(8) 1 d D . . A 1
C3 C 0.29544(9) 0.39970(5) 0.52241(6) 0.0213(3) Uani 1 1 d . . . . .
H3A H 0.316561 0.355927 0.565698 0.026 Uiso 1 1 calc R . . . .
H3B H 0.213243 0.394398 0.519244 0.026 Uiso 1 1 calc R . . . .
N3 N 0.03971(7) -0.10991(5) 0.57085(5) 0.0172(2) Uani 1 1 d . . . . .
F4 F -0.0725(2) 0.55311(8) 0.90947(10) 0.1039(9) Uani 0.6173(8) 1 d D . . A 1
C4 C 0.31228(9) 0.60627(6) 0.45039(6) 0.0195(3) Uani 1 1 d . . . . .
N4 N 0.38321(9) -0.02393(5) 0.32891(6) 0.0310(3) Uani 1 1 d . . . . .
F5 F -0.09624(16) 0.54985(7) 0.77342(8) 0.0622(5) Uani 0.6173(8) 1 d D . . A 1
C5 C 0.28362(9) 0.68144(6) 0.42584(6) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.208427 0.702924 0.428293 0.025 Uiso 1 1 calc R . . . .
N5 N 0.49246(9) -0.01391(5) 0.29871(6) 0.0353(3) Uani 1 1 d . . . . .
F6 F 0.28544(6) 0.88642(4) 0.24942(4) 0.0347(2) Uani 1 1 d . . . . .
N6 N 0.52467(8) 0.05218(5) 0.30067(6) 0.0312(3) Uani 1 1 d . . . . .
C6 C 0.40893(10) 0.80099(6) 0.36656(6) 0.0223(3) Uani 1 1 d . . . . .
H6A H 0.462041 0.812254 0.396059 0.027 Uiso 1 1 calc R . . . .
H6B H 0.335655 0.828378 0.372950 0.027 Uiso 1 1 calc R . . . .
F7 F 0.37910(8) 0.94659(5) 0.10311(5) 0.0569(3) Uani 1 1 d . . . . .
N7 N 0.02260(7) 0.10197(5) 0.59641(5) 0.0175(2) Uani 1 1 d . . . . .
C7 C 0.46153(10) 0.83031(6) 0.28430(6) 0.0219(3) Uani 1 1 d . . . . .
F8 F 0.60526(9) 0.92295(5) 0.05900(5) 0.0620(3) Uani 1 1 d . . . . .
N8 N 0.11234(7) 0.13567(5) 0.60554(5) 0.0172(2) Uani 1 1 d . . . . .
C8 C 0.39715(10) 0.87294(6) 0.22912(7) 0.0258(3) Uani 1 1 d . . . . .
F9 F 0.73765(7) 0.84103(5) 0.16295(5) 0.0529(3) Uani 1 1 d . . . . .
N9 N -0.01542(8) -0.16150(5) 0.63212(5) 0.0193(2) Uani 1 1 d . . . . .
C9 C 0.44424(13) 0.90447(7) 0.15415(7) 0.0368(4) Uani 1 1 d . . . . .
F10 F 0.64701(6) 0.78501(4) 0.31043(4) 0.0356(2) Uani 1 1 d . . . . .
N10 N 0.05065(8) -0.22348(5) 0.64521(5) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.55866(13) 0.89341(7) 0.13193(7) 0.0395(4) Uani 1 1 d . . . . .
C11 C 0.62533(11) 0.85192(7) 0.18472(7) 0.0356(4) Uani 1 1 d . . . . .
N11 N 0.31298(8) 0.47199(5) 0.53329(5) 0.0188(2) Uani 1 1 d . . . . .
C12 C 0.57706(10) 0.82188(6) 0.26000(7) 0.0272(3) Uani 1 1 d . . . . .
N12 N 0.47044(8) 0.44095(5) 0.42824(5) 0.0196(2) Uani 1 1 d . . . . .
N13 N 0.42924(8) 0.60195(5) 0.43616(5) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.16856(10) 0.42921(6) 0.65346(6) 0.0227(3) Uani 1 1 d . . . . .
C14 C 0.06966(10) 0.46496(6) 0.67059(7) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.058134 0.517867 0.659559 0.031 Uiso 1 1 calc R . . . .
N14 N 0.14698(9) 0.35285(5) 0.68047(6) 0.0286(3) Uani 1 1 d . . . . .
N15 N 0.03964(9) 0.34053(5) 0.71332(6) 0.0332(3) Uani 1 1 d . . . . .
C15 C -0.12534(11) 0.41346(8) 0.74348(8) 0.0385(4) Uani 1 1 d D . . . .
H15A H -0.170448 0.368425 0.749633 0.046 Uiso 0.6173(8) 1 calc R . . A 1
H15B H -0.164150 0.459590 0.712914 0.046 Uiso 0.6173(8) 1 calc R . . A 1
H15C H -0.162603 0.458710 0.710237 0.046 Uiso 0.3827(8) 1 calc R . . A 2
H15D H -0.168268 0.368313 0.747509 0.046 Uiso 0.3827(8) 1 calc R . . A 2
F16 F 0.64047(13) 0.24662(7) 0.21566(7) 0.0515(4) Uani 0.6084(8) 1 d . U . B 1
N16 N -0.00799(8) 0.40888(5) 0.70651(6) 0.0281(3) Uani 1 1 d . . . . .
C16 C -0.11665(16) 0.41671(10) 0.82432(11) 0.0274(6) Uani 0.6173(8) 1 d D . . A
1
F17 F 0.62533(17) 0.34635(8) 0.07592(9) 0.0706(6) Uani 0.6084(8) 1 d . U . B 1
N17 N 0.47444(8) 0.67061(5) 0.40402(5) 0.0202(2) Uani 1 1 d . . . . .
C17 C -0.1024(2) 0.48428(11) 0.83344(12) 0.0479(8) Uani 0.6173(8) 1 d D . . A 1
F18 F 0.60315(15) 0.29688(10) -0.03676(8) 0.0646(6) Uani 0.6084(8) 1 d . U . B
1
C18 C -0.0889(3) 0.48671(11) 0.90203(13) 0.0599(9) Uani 0.6173(8) 1 d D . . A 1
C19 C -0.0947(3) 0.42080(11) 0.96365(12) 0.0500(8) Uani 0.6173(8) 1 d D . . A 1
F19 F 0.59639(17) 0.14564(10) -0.00729(9) 0.0831(6) Uani 0.6084(8) 1 d . U . B
1
N19 N 0.38544(8) 0.71868(5) 0.39729(5) 0.0189(2) Uani 1 1 d . . . . .
C21 C -0.12194(18) 0.35087(9) 0.88726(11) 0.0310(6) Uani 0.6173(8) 1 d D . . A
1
F21 F -0.22879(7) -0.27088(5) 0.69084(4) 0.0450(2) Uani 1 1 d . . . . .
N21 N 0.46327(8) 0.38300(5) 0.35397(5) 0.0239(2) Uani 1 1 d . . . . .
C20 C -0.10846(19) 0.35274(11) 0.95613(12) 0.0373(7) Uani 0.6173(8) 1 d D . . A
1
F20 F 0.61573(17) 0.04574(7) 0.13476(9) 0.0773(6) Uani 0.6084(8) 1 d . U . B 1
N20 N 0.52875(8) 0.42958(5) 0.36873(5) 0.0225(2) Uani 1 1 d . . . . .
C22 C 0.36954(9) 0.40122(6) 0.45136(6) 0.0213(3) Uani 1 1 d . . . . .
F22 F -0.39331(7) -0.25622(5) 0.79938(5) 0.0581(3) Uani 1 1 d . . . . .
C24 C 0.50983(11) 0.35312(6) 0.29455(6) 0.0305(3) Uani 1 1 d . . . . .
H24A H 0.566366 0.312634 0.314259 0.037 Uiso 0.5102(8) 1 calc R . . C 1
H24B H 0.445866 0.329540 0.283063 0.037 Uiso 0.5102(8) 1 calc R . . C 1
H24C H 0.452632 0.318520 0.291325 0.037 Uiso 0.4898(8) 1 calc R . . C 2
H24D H 0.580975 0.323663 0.307375 0.037 Uiso 0.4898(8) 1 calc R . . C 2
F24 F -0.11247(9) -0.28333(5) 0.95524(4) 0.0566(3) Uani 1 1 d . . . . .
C23 C 0.36393(9) 0.36423(6) 0.40295(6) 0.0240(3) Uani 1 1 d . . . . .
H23 H 0.303658 0.332510 0.403711 0.029 Uiso 1 1 calc R . . . .
F23 F -0.33618(8) -0.26086(5) 0.93161(5) 0.0634(3) Uani 1 1 d . . . . .
F25 F 0.05391(7) -0.29277(5) 0.84359(4) 0.0449(3) Uani 1 1 d . . . . .
C25 C 0.56240(19) 0.40589(11) 0.22901(11) 0.0239(6) Uani 0.5102(8) 1 d D . . C
1
C26 C 0.5049(2) 0.44754(14) 0.17016(12) 0.0357(7) Uani 0.5102(8) 1 d D . . C 1
C27 C 0.5566(3) 0.49961(16) 0.10237(14) 0.0727(13) Uani 0.5102(8) 1 d D . . C 1
C28 C 0.6726(3) 0.50992(17) 0.09202(16) 0.0915(15) Uani 0.5102(8) 1 d D . . C 1
C29 C 0.7357(2) 0.47316(15) 0.14952(14) 0.0615(9) Uani 0.5102(8) 1 d D . . C 1
C30 C 0.6767(2) 0.42289(13) 0.21413(13) 0.0415(7) Uani 0.5102(8) 1 d D . . C 1
F11 F 0.39063(13) 0.43550(10) 0.17895(9) 0.0565(5) Uani 0.5102(8) 1 d D . . C 1
F12 F 0.4939(3) 0.53670(12) 0.04764(10) 0.1247(11) Uani 0.5102(8) 1 d D . . C 1
F13 F 0.7248(3) 0.56008(13) 0.02691(11) 0.1350(12) Uani 0.5102(8) 1 d D . . C 1
F14 F 0.85030(17) 0.48514(11) 0.14012(12) 0.1090(7) Uani 0.5102(8) 1 d D . . C
1
F15 F 0.74322(12) 0.38550(9) 0.26864(9) 0.0508(5) Uani 0.5102(8) 1 d D . . C 1
C1A C 0.5392(2) 0.42229(13) 0.21331(13) 0.0302(7) Uani 0.4898(8) 1 d D . . C 2
C26B C 0.4520(2) 0.45055(14) 0.17204(13) 0.0372(8) Uani 0.4898(8) 1 d D . . C 2
C27B C 0.4713(3) 0.50776(17) 0.10173(17) 0.0785(16) Uani 0.4898(8) 1 d D . . C
2
C28B C 0.5811(3) 0.53445(18) 0.07364(17) 0.1211(18) Uani 0.4898(8) 1 d D . . C
2
C29B C 0.6705(3) 0.50837(17) 0.11284(19) 0.0939(13) Uani 0.4898(8) 1 d D . . C
2
C30B C 0.6466(3) 0.45144(18) 0.1819(2) 0.0810(13) Uani 0.4898(8) 1 d D . . C 2
F11B F 0.34035(13) 0.42572(9) 0.19964(9) 0.0447(5) Uani 0.4898(8) 1 d D . . C 2
F12B F 0.3835(3) 0.53470(12) 0.06243(12) 0.1143(12) Uani 0.4898(8) 1 d D . . C
2
F13B F 0.6033(4) 0.58834(14) 0.00373(14) 0.1729(15) Uani 0.4898(8) 1 d D . . C
2
F14B F 0.7795(2) 0.53453(13) 0.08892(17) 0.1738(10) Uani 0.4898(8) 1 d D . . C
2
F15B F 0.73321(17) 0.42431(11) 0.22123(15) 0.0989(9) Uani 0.4898(8) 1 d D . . C
2
F26 F -0.13049(6) 0.23591(4) 0.69884(4) 0.03091(19) Uani 1 1 d . . . . .
F27 F -0.22377(6) 0.18171(4) 0.84485(4) 0.0468(2) Uani 1 1 d . . . . .
F29 F 0.10200(7) 0.02661(5) 0.90204(4) 0.0492(3) Uani 1 1 d . . . . .
F28 F -0.10866(8) 0.07790(5) 0.94789(4) 0.0567(3) Uani 1 1 d . . . . .
F30 F 0.19374(6) 0.07820(4) 0.75445(4) 0.0313(2) Uani 1 1 d . . . . .
C32 C 0.21075(9) -0.09151(5) 0.47357(6) 0.0169(3) Uani 1 1 d . . . . .
H32A H 0.188189 -0.100585 0.430252 0.020 Uiso 1 1 calc R . . . .
H32B H 0.293534 -0.104466 0.475106 0.020 Uiso 1 1 calc R . . . .
F32 F -0.07862(8) -0.28238(4) 0.53653(5) 0.0532(3) Uani 1 1 d . . . . .
C31 C 0.25560(9) 0.00806(6) 0.51676(6) 0.0198(3) Uani 1 1 d . . . . .
H31A H 0.329483 0.033359 0.488303 0.024 Uiso 1 1 calc R . . . .
H31B H 0.273514 -0.039421 0.557407 0.024 Uiso 1 1 calc R . . . .
C34 C 0.34579(10) 0.03581(6) 0.34989(6) 0.0216(3) Uani 1 1 d . . . . .
F34 F 0.00409(6) -0.35621(4) 0.47230(4) 0.0357(2) Uani 1 1 d . . . . .
C33 C 0.22382(9) 0.04163(6) 0.38539(6) 0.0200(3) Uani 1 1 d . . . . .
H33A H 0.210088 0.094524 0.383115 0.024 Uiso 1 1 calc R . . . .
H33B H 0.171611 0.031725 0.354568 0.024 Uiso 1 1 calc R . . . .
F33 F -0.09983(6) -0.41001(5) 0.58954(5) 0.0487(3) Uani 1 1 d . . . . .
C35 C 0.43613(10) 0.08487(6) 0.33173(7) 0.0272(3) Uani 1 1 d . . . . .
H35 H 0.436327 0.131698 0.339365 0.033 Uiso 1 1 calc R . . . .
F35 F 0.07559(6) -0.35756(4) 0.57516(4) 0.0306(2) Uani 1 1 d . . . . .
C37 C 0.62932(17) 0.14242(10) 0.17797(10) 0.0280(4) Uiso 0.6084(8) 1 d D U . B
1
F37 F 0.42049(6) 0.20152(4) 0.41710(4) 0.03407(19) Uani 1 1 d . . . . .
C36 C 0.64056(11) 0.08231(7) 0.26431(8) 0.0456(4) Uani 1 1 d D . . . .
H36A H 0.694178 0.040493 0.261962 0.055 Uiso 0.6084(8) 1 calc R . . B 1
H36B H 0.670652 0.108796 0.293288 0.055 Uiso 0.6084(8) 1 calc R . . B 1
H36C H 0.670530 0.104080 0.297254 0.055 Uiso 0.3916(8) 1 calc R . . B 2
H36D H 0.691210 0.039062 0.262366 0.055 Uiso 0.3916(8) 1 calc R . . B 2
F36 F 0.56872(6) 0.23838(4) 0.45995(4) 0.0374(2) Uani 1 1 d . . . . .
C38 C 0.61848(19) 0.11925(10) 0.11940(11) 0.0397(6) Uani 0.6084(8) 1 d D U . B
1
F38 F 0.59996(6) 0.15195(4) 0.40330(4) 0.0367(2) Uani 1 1 d . . . . .
C39 C 0.6103(2) 0.16881(12) 0.04827(11) 0.0464(7) Uani 0.6084(8) 1 d D U . B 1
F39 F 0.49179(6) 0.12004(5) 0.52018(5) 0.0454(3) Uani 1 1 d . . . . .
C40 C 0.6129(2) 0.24576(12) 0.03442(12) 0.0446(7) Uani 0.6084(8) 1 d D U . B 1
C41 C 0.6230(2) 0.27142(11) 0.09025(12) 0.0437(7) Uani 0.6084(8) 1 d D U . B 1
C42 C 0.63198(18) 0.21999(10) 0.16084(10) 0.0327(6) Uani 0.6084(8) 1 d D U . B
1
C43 C 0.18477(9) 0.05913(6) 0.55062(6) 0.0172(3) Uani 1 1 d . . . . .
C44 C 0.21416(9) 0.11159(6) 0.57800(6) 0.0200(3) Uani 1 1 d . . . . .
H44 H 0.289539 0.127515 0.577673 0.024 Uiso 1 1 calc R . . . .
C45 C 0.09174(10) 0.19310(5) 0.64138(6) 0.0192(3) Uani 1 1 d . . . . .
H45A H 0.041708 0.233794 0.612981 0.023 Uiso 1 1 calc R . . . .
H45B H 0.166331 0.216350 0.638976 0.023 Uiso 1 1 calc R . . . .
C46 C 0.03550(9) 0.15927(6) 0.72208(6) 0.0197(3) Uani 1 1 d . . . . .
C47 C -0.07118(10) 0.18376(6) 0.74759(6) 0.0230(3) Uani 1 1 d . . . . .
C48 C -0.11977(10) 0.15645(7) 0.82306(6) 0.0312(3) Uani 1 1 d . . . . .
C49 C -0.06179(12) 0.10328(7) 0.87486(7) 0.0365(4) Uani 1 1 d . . . . .
C50 C 0.04357(11) 0.07717(7) 0.85161(7) 0.0320(3) Uani 1 1 d . . . . .
C51 C 0.08983(10) 0.10451(6) 0.77615(6) 0.0229(3) Uani 1 1 d . . . . .
C52 C 0.13919(9) -0.13932(5) 0.54539(6) 0.0171(3) Uani 1 1 d . . . . .
C53 C 0.14692(9) -0.21284(6) 0.59362(6) 0.0205(3) Uani 1 1 d . . . . .
H53 H 0.206804 -0.248385 0.591227 0.025 Uiso 1 1 calc R . . . .
C54 C 0.00732(12) -0.29516(6) 0.70528(7) 0.0302(4) Uani 1 1 d . . . . .
H54A H 0.072761 -0.323587 0.729361 0.036 Uiso 1 1 calc R . . . .
H54B H -0.026152 -0.326698 0.682538 0.036 Uiso 1 1 calc R . . . .
C55 C -0.08252(11) -0.28205(6) 0.76438(6) 0.0257(3) Uani 1 1 d . . . . .
C56 C -0.19741(11) -0.27237(7) 0.75538(7) 0.0320(4) Uani 1 1 d . . . . .
C57 C -0.28218(12) -0.26478(7) 0.81035(8) 0.0382(4) Uani 1 1 d . . . . .
C58 C -0.25368(12) -0.26743(7) 0.87718(8) 0.0408(4) Uani 1 1 d . . . . .
C59 C -0.14049(13) -0.27759(7) 0.88884(7) 0.0378(4) Uani 1 1 d . . . . .
C60 C -0.05647(11) -0.28349(6) 0.83186(7) 0.0301(3) Uani 1 1 d . . . . .
C61 C 0.98973(16) 0.10391(11) 0.16940(13) 0.0538(7) Uani 0.7167(18) 1 d D . . D
1
C62 C 1.06976(19) 0.07931(12) 0.21321(13) 0.0532(7) Uani 0.7167(18) 1 d D . . D
1
H62 H 1.055115 0.073618 0.265013 0.064 Uiso 0.7167(18) 1 calc R . . D 1
C63 C 1.1767(2) 0.06210(13) 0.17973(12) 0.0608(8) Uani 0.7167(18) 1 d D . . D 1
H63 H 1.232579 0.036604 0.210871 0.073 Uiso 0.7167(18) 1 calc R . . D 1
C64 C 1.2041(3) 0.08086(14) 0.10293(12) 0.0738(9) Uani 0.7167(18) 1 d D . . D 1
H64 H 1.281554 0.075531 0.081290 0.089 Uiso 0.7167(18) 1 calc R . . D 1
C65 C 1.1208(2) 0.10734(14) 0.05679(15) 0.0754(9) Uani 0.7167(18) 1 d D . . D 1
H65 H 1.137560 0.116307 0.004263 0.090 Uiso 0.7167(18) 1 calc R . . D 1
C66 C 1.0117(2) 0.12029(14) 0.09017(13) 0.0642(7) Uiso 0.7167(18) 1 d D U . D 1
H66 H 0.952069 0.139950 0.060441 0.077 Uiso 0.7167(18) 1 calc R . . D 1
F1A F -0.14201(19) 0.28661(10) 0.87762(13) 0.0467(7) Uani 0.3827(8) 1 d D . . A
2
F2A F -0.1262(2) 0.29302(12) 1.00841(12) 0.0549(8) Uani 0.3827(8) 1 d D . . A 2
F3A F -0.1495(2) 0.43142(12) 1.02522(11) 0.0568(8) Uani 0.3827(8) 1 d D . . A 2
F4A F -0.1596(3) 0.55837(10) 0.90253(13) 0.0638(9) Uani 0.3827(8) 1 d D . . A 2
F5A F -0.1485(2) 0.54991(11) 0.76505(12) 0.0460(7) Uani 0.3827(8) 1 d D . . A 2
C16A C -0.1381(2) 0.41757(15) 0.81252(17) 0.0275(9) Uani 0.3827(8) 1 d D . . A
2
C17A C -0.1442(3) 0.48490(15) 0.82558(16) 0.0350(10) Uani 0.3827(8) 1 d D . . A
2
C18A C -0.1507(3) 0.49090(15) 0.89485(16) 0.0394(11) Uani 0.3827(8) 1 d D . . A
2
C19A C -0.1461(3) 0.42696(16) 0.95715(16) 0.0387(10) Uani 0.3827(8) 1 d D . . A
2
C21A C -0.1291(3) 0.35679(16) 0.87787(16) 0.0420(11) Uani 0.3827(8) 1 d D . . A
2
C20A C -0.1368(3) 0.35774(15) 0.94928(16) 0.0316(10) Uani 0.3827(8) 1 d D . . A
2
O1 O 0.62318(18) 0.63745(12) 0.17248(14) 0.0747(8) Uani 0.5 1 d D . . E 1
C6AA C 0.6696(3) 0.7031(2) 0.11013(15) 0.0673(12) Uani 0.5 1 d D . . F 2
H6AA H 0.735658 0.719420 0.072275 0.081 Uiso 0.5 1 calc R . . F 2
C72 C 0.5264(2) 0.66459(14) 0.20637(18) 0.0476(9) Uani 0.5 1 d D . . E 1
H72A H 0.500020 0.711755 0.168975 0.057 Uiso 0.5 1 calc R . . E 1
H72B H 0.546944 0.677384 0.248165 0.057 Uiso 0.5 1 calc R . . E 1
C4AA C 0.5600(3) 0.7341(2) 0.09925(18) 0.0791(15) Uani 0.5 1 d D . . F 2
H4AA H 0.552856 0.777127 0.054982 0.095 Uiso 0.5 1 calc R . . F 2
C3AA C 0.4628(3) 0.7050(2) 0.14989(19) 0.0949(16) Uani 0.5 1 d D . . F 2
H3AA H 0.388140 0.724086 0.139763 0.114 Uiso 0.5 1 calc R . . F 2
C73 C 0.4328(2) 0.60984(17) 0.23583(19) 0.0593(10) Uani 0.5 1 d D . . E 1
H73A H 0.405010 0.602280 0.193830 0.089 Uiso 0.5 1 calc GR . . E 1
H73B H 0.369503 0.628793 0.264456 0.089 Uiso 0.5 1 calc GR . . E 1
H73C H 0.460712 0.561408 0.269118 0.089 Uiso 0.5 1 calc GR . . E 1
C70 C 0.8243(2) 0.6608(3) 0.13694(18) 0.0785(15) Uani 0.5 1 d D . . E 1
H70A H 0.831835 0.644925 0.093340 0.118 Uiso 0.5 1 calc GR . . E 1
H70B H 0.837849 0.617091 0.181776 0.118 Uiso 0.5 1 calc GR . . E 1
H70C H 0.881327 0.700507 0.126926 0.118 Uiso 0.5 1 calc GR . . E 1
C71 C 0.7117(3) 0.68951(18) 0.1496(3) 0.0882(18) Uani 0.5 1 d D . . E 1
H71A H 0.709352 0.712454 0.188519 0.106 Uiso 0.5 1 calc R . . E 1
H71B H 0.697136 0.730659 0.102367 0.106 Uiso 0.5 1 calc R . . E 1
C7AA C 0.5818(3) 0.61408(19) 0.2238(2) 0.0981(13) Uani 0.5 1 d D . . F 2
H7AA H 0.588137 0.566210 0.262871 0.118 Uiso 0.5 1 calc R . . F 2
C5AA C 0.4774(3) 0.6484(2) 0.21452(18) 0.0758(13) Uani 0.5 1 d D . . F 2
C9AA C 0.6750(3) 0.6493(2) 0.17677(16) 0.0968(15) Uani 0.5 1 d D . . F 2
H9AA H 0.748673 0.635089 0.191810 0.116 Uiso 0.5 1 calc R . . F 2
F18A F 0.64378(19) 0.29004(11) -0.01511(11) 0.0446(6) Uani 0.3916(8) 1 d . U .
B 2
C40A C 0.6480(3) 0.23926(16) 0.05341(16) 0.0388(10) Uani 0.3916(8) 1 d D U . B
2
F17A F 0.6724(2) 0.33649(10) 0.09687(12) 0.0505(7) Uani 0.3916(8) 1 d . U . B 2
C41A C 0.6608(3) 0.26231(13) 0.11079(14) 0.0315(9) Uani 0.3916(8) 1 d D U . B 2
F16A F 0.67580(19) 0.23438(10) 0.23655(11) 0.0439(6) Uani 0.3916(8) 1 d . U . B
2
C42A C 0.6622(3) 0.20965(14) 0.18196(14) 0.0280(8) Uani 0.3916(8) 1 d D U . B 2
C37A C 0.6511(2) 0.13342(12) 0.19685(12) 0.0125(5) Uiso 0.3916(8) 1 d D U . B 2
C38A C 0.6432(3) 0.11116(13) 0.13737(14) 0.0269(8) Uani 0.3916(8) 1 d D U . B 2
C39A C 0.6395(3) 0.16262(14) 0.06651(14) 0.0355(9) Uani 0.3916(8) 1 d D U . B 2
F19A F 0.63156(19) 0.14003(11) 0.00818(10) 0.0444(6) Uani 0.3916(8) 1 d . U . B
2
F20A F 0.63748(17) 0.03603(9) 0.14501(11) 0.0396(6) Uani 0.3916(8) 1 d . U . B
2
F0AA F 0.3791(3) 0.6147(3) 0.2607(2) 0.206(2) Uani 0.5 1 d . . . F 2
F31A F 0.8842(3) 0.1217(2) 0.2343(2) 0.0542(9) Uiso 0.25 1 d . . . D 2
C66A C 0.9714(3) 0.1239(2) 0.11875(19) 0.0358(11) Uiso 0.2833(18) 1 d D U . D 2
H66A H 0.906695 0.155612 0.104906 0.043 Uiso 0.2833(18) 1 calc R . . D 2
C62A C 1.0841(4) 0.0580(3) 0.2127(2) 0.0622(18) Uani 0.2833(18) 1 d D . . D 2
H62A H 1.091418 0.033046 0.264442 0.075 Uiso 0.2833(18) 1 calc R . . D 2
C65A C 1.0599(3) 0.1160(2) 0.06673(19) 0.0321(13) Uani 0.2833(18) 1 d D . . D 2
H65A H 1.048601 0.130725 0.015619 0.038 Uiso 0.2833(18) 1 calc R . . D 2
C61A C 0.9820(5) 0.0822(9) 0.1936(3) 0.291(12) Uiso 0.2833(18) 1 d D U . D 2
C64A C 1.1655(4) 0.0874(3) 0.0861(3) 0.073(2) Uani 0.2833(18) 1 d D . . D 2
H64A H 1.226211 0.081090 0.049544 0.087 Uiso 0.2833(18) 1 calc R . . D 2
C63A C 1.1799(4) 0.0687(6) 0.1581(3) 0.148(5) Uani 0.2833(18) 1 d D . . D 2
H63A H 1.255322 0.062977 0.171272 0.178 Uiso 0.2833(18) 1 calc R . . D 2
F31 F 0.88441(19) 0.11544(12) 0.19612(12) 0.1208(7) Uiso 0.75 1 d . . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.2485(8) 2_556 ?
Co1 N1 2.2485(9) . ?
Co1 N2 2.1205(10) 2_556 ?
Co1 N2 2.1205(10) . ?
Co1 N3 2.1014(8) . ?
Co1 N3 2.1014(8) 2_556 ?
N1 C32 1.4928(13) . ?
N1 C31 1.4918(16) . ?
N1 C33 1.4853(12) . ?
F1 C21 1.341(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.5048(14) . ?
C1 N11 1.4909(13) . ?
B1 F37 1.3949(15) . ?
B1 F36 1.3945(17) . ?
B1 F38 1.3901(16) . ?
B1 F39 1.3887(14) . ?
Co2 N11 2.2203(9) 2_666 ?
Co2 N11 2.2203(9) . ?
Co2 N12 2.1494(11) . ?
Co2 N12 2.1494(11) 2_666 ?
Co2 N13 2.0805(8) 2_666 ?
Co2 N13 2.0804(8) . ?
N2 N7 1.3265(13) . ?
N2 C43 1.3567(13) . ?
F2 C20 1.352(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N11 1.4884(15) . ?
C2 C13 1.4884(15) . ?
B2 F32 1.3856(17) . ?
B2 F34 1.3841(18) . ?
B2 F33 1.3875(15) . ?
B2 F35 1.4032(17) . ?
F3 C19 1.340(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N11 1.4884(15) . ?
C3 C22 1.4851(16) . ?
N3 N9 1.3190(11) . ?
N3 C52 1.3573(13) . ?
F4 C18 1.344(3) . ?
C4 C5 1.3641(14) . ?
C4 N13 1.3574(14) . ?
N4 N5 1.3103(14) . ?
N4 C34 1.3597(16) . ?
F5 C17 1.346(2) . ?
C5 H5 0.9500 . ?
C5 N19 1.3508(14) . ?
N5 N6 1.3435(15) . ?
F6 C8 1.3407(13) . ?
N6 C35 1.3434(15) . ?
N6 C36 1.4654(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5060(15) . ?
C6 N19 1.4741(13) . ?
F7 C9 1.3373(16) . ?
N7 N8 1.3313(13) . ?
C7 C8 1.3843(16) . ?
C7 C12 1.3779(16) . ?
F8 C10 1.3372(15) . ?
N8 C44 1.3474(14) . ?
N8 C45 1.4759(15) . ?
C8 C9 1.3737(16) . ?
F9 C11 1.3419(15) . ?
N9 N10 1.3332(12) . ?
C9 C10 1.367(2) . ?
F10 C12 1.3431(14) . ?
N10 C53 1.3451(13) . ?
N10 C54 1.4736(13) . ?
C10 C11 1.3667(19) . ?
C11 C12 1.3804(17) . ?
N12 N20 1.3147(13) . ?
N12 C22 1.3607(14) . ?
N13 N17 1.3176(12) . ?
C13 C14 1.3614(16) . ?
C13 N14 1.3677(14) . ?
C14 H14 0.9500 . ?
C14 N16 1.3426(14) . ?
N14 N15 1.3045(14) . ?
N15 N16 1.3468(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 N16 1.4537(16) . ?
C15 C16 1.601(3) . ?
C15 C16A 1.343(4) . ?
F16 C42 1.346(3) . ?
C16 C17 1.376(3) . ?
C16 C21 1.379(2) . ?
F17 C41 1.342(2) . ?
N17 N19 1.3333(12) . ?
C17 C18 1.374(4) . ?
F18 C40 1.376(2) . ?
C18 C19 1.366(3) . ?
C19 C20 1.369(3) . ?
F19 C39 1.332(3) . ?
C21 C20 1.375(3) . ?
F21 C56 1.3444(17) . ?
N21 N20 1.3368(15) . ?
N21 C24 1.4683(16) . ?
N21 C23 1.3459(13) . ?
F20 C38 1.313(2) . ?
C22 C23 1.3668(19) . ?
F22 C57 1.3464(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.364(2) . ?
C24 C1A 1.628(2) . ?
F24 C59 1.3380(17) . ?
C23 H23 0.9500 . ?
F23 C58 1.3390(17) . ?
F25 C60 1.3420(16) . ?
C25 C26 1.378(3) . ?
C25 C30 1.357(3) . ?
C26 C27 1.381(3) . ?
C26 F11 1.346(3) . ?
C27 C28 1.358(5) . ?
C27 F12 1.342(4) . ?
C28 C29 1.380(4) . ?
C28 F13 1.337(3) . ?
C29 C30 1.362(3) . ?
C29 F14 1.348(3) . ?
C30 F15 1.369(3) . ?
C1A C26B 1.363(4) . ?
C1A C30B 1.358(4) . ?
C26B C27B 1.381(3) . ?
C26B F11B 1.370(3) . ?
C27B C28B 1.361(5) . ?
C27B F12B 1.345(5) . ?
C28B C29B 1.358(5) . ?
C28B F13B 1.352(3) . ?
C29B C30B 1.367(4) . ?
C29B F14B 1.344(4) . ?
C30B F15B 1.334(4) . ?
F26 C47 1.3397(12) . ?
F27 C48 1.3411(14) . ?
F29 C50 1.3379(14) . ?
F28 C49 1.3376(14) . ?
F30 C51 1.3481(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C52 1.4907(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C43 1.4942(16) . ?
C34 C33 1.4955(15) . ?
C34 C35 1.3658(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35 0.9500 . ?
C37 C36 1.656(2) . ?
C37 C38 1.378(3) . ?
C37 C42 1.382(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C36 C37A 1.295(2) . ?
C38 C39 1.362(3) . ?
C39 C40 1.382(3) . ?
C40 C41 1.356(4) . ?
C41 C42 1.368(3) . ?
C43 C44 1.3671(17) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.4963(14) . ?
C46 C47 1.3834(15) . ?
C46 C51 1.3837(14) . ?
C47 C48 1.3828(15) . ?
C48 C49 1.3703(17) . ?
C49 C50 1.3696(19) . ?
C50 C51 1.3758(16) . ?
C52 C53 1.3677(13) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.4975(18) . ?
C55 C56 1.3808(19) . ?
C55 C60 1.3744(19) . ?
C56 C57 1.3684(19) . ?
C57 C58 1.366(2) . ?
C58 C59 1.374(2) . ?
C59 C60 1.3796(19) . ?
C61 C62 1.317(3) . ?
C61 C66 1.422(3) . ?
C61 F31 1.295(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(4) . ?
C66 H66 0.9500 . ?
F1A C21A 1.347(4) . ?
F2A C20A 1.348(3) . ?
F3A C19A 1.338(4) . ?
F4A C18A 1.334(4) . ?
F5A C17A 1.354(3) . ?
C16A C17A 1.382(4) . ?
C16A C21A 1.373(4) . ?
C17A C18A 1.369(4) . ?
C18A C19A 1.362(3) . ?
C19A C20A 1.369(4) . ?
C21A C20A 1.370(4) . ?
O1 C72 1.381(3) . ?
O1 C71 1.377(4) . ?
C6AA H6AA 0.9500 . ?
C6AA C4AA 1.397(5) . ?
C6AA C9AA 1.322(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.448(4) . ?
C4AA H4AA 0.9500 . ?
C4AA C3AA 1.366(4) . ?
C3AA H3AA 0.9500 . ?
C3AA C5AA 1.341(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.416(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C7AA H7AA 0.9500 . ?
C7AA C5AA 1.358(4) . ?
C7AA C9AA 1.332(4) . ?
C5AA F0AA 1.363(4) . ?
C9AA H9AA 0.9500 . ?
F18A C40A 1.324(3) . ?
C40A C41A 1.361(5) . ?
C40A C39A 1.385(4) . ?
F17A C41A 1.340(3) . ?
C41A C42A 1.369(3) . ?
F16A C42A 1.333(4) . ?
C42A C37A 1.373(3) . ?
C37A C38A 1.376(4) . ?
C38A C39A 1.361(3) . ?
C38A F20A 1.379(3) . ?
C39A F19A 1.359(4) . ?
F31A C61A 1.586(12) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.359(5) . ?
C66A C61A 1.389(7) . ?
C62A H62A 0.9500 . ?
C62A C61A 1.318(8) . ?
C62A C63A 1.374(6) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.376(6) . ?
C64A H64A 0.9500 . ?
C64A C63A 1.336(7) . ?
C63A H63A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.00(4) . 2_556 ?
N2 Co1 N1 101.14(3) . 2_556 ?
N2 Co1 N1 101.15(3) 2_556 . ?
N2 Co1 N1 78.85(3) 2_556 2_556 ?
N2 Co1 N1 78.86(3) . . ?
N2 Co1 N2 180.0 2_556 . ?
N3 Co1 N1 76.35(3) 2_556 2_556 ?
N3 Co1 N1 103.66(3) 2_556 . ?
N3 Co1 N1 76.35(3) . . ?
N3 Co1 N1 103.65(3) . 2_556 ?
N3 Co1 N2 94.16(4) 2_556 2_556 ?
N3 Co1 N2 85.84(4) 2_556 . ?
N3 Co1 N2 85.84(4) . 2_556 ?
N3 Co1 N2 94.16(4) . . ?
N3 Co1 N3 180.00(5) 2_556 . ?
C32 N1 Co1 105.49(6) . . ?
C31 N1 Co1 109.68(6) . . ?
C31 N1 C32 109.43(8) . . ?
C33 N1 Co1 108.90(6) . . ?
C33 N1 C32 111.69(8) . . ?
C33 N1 C31 111.46(8) . . ?
H1A C1 H1B 108.2 . . ?
C4 C1 H1A 109.6 . . ?
C4 C1 H1B 109.6 . . ?
N11 C1 H1A 109.6 . . ?
N11 C1 H1B 109.6 . . ?
N11 C1 C4 110.10(9) . . ?
F36 B1 F37 110.37(10) . . ?
F38 B1 F37 109.00(11) . . ?
F38 B1 F36 108.42(9) . . ?
F39 B1 F37 109.56(9) . . ?
F39 B1 F36 109.46(12) . . ?
F39 B1 F38 110.02(10) . . ?
N11 Co2 N11 180.0 . 2_666 ?
N12 Co2 N11 76.62(4) 2_666 2_666 ?
N12 Co2 N11 103.39(4) . 2_666 ?
N12 Co2 N11 103.38(4) 2_666 . ?
N12 Co2 N11 76.62(4) . . ?
N12 Co2 N12 180.0 . 2_666 ?
N13 Co2 N11 79.57(3) 2_666 2_666 ?
N13 Co2 N11 100.43(3) 2_666 . ?
N13 Co2 N11 79.57(3) . . ?
N13 Co2 N11 100.43(3) . 2_666 ?
N13 Co2 N12 85.35(4) 2_666 . ?
N13 Co2 N12 94.65(4) . . ?
N13 Co2 N12 85.35(4) . 2_666 ?
N13 Co2 N12 94.65(4) 2_666 2_666 ?
N13 Co2 N13 180.0 . 2_666 ?
N7 N2 Co1 133.05(7) . . ?
N7 N2 C43 109.99(9) . . ?
C43 N2 Co1 114.32(7) . . ?
H2A C2 H2B 107.4 . . ?
N11 C2 H2A 108.3 . . ?
N11 C2 H2B 108.3 . . ?
N11 C2 C13 115.87(10) . . ?
C13 C2 H2A 108.3 . . ?
C13 C2 H2B 108.3 . . ?
F32 B2 F33 109.27(10) . . ?
F32 B2 F35 109.91(13) . . ?
F34 B2 F32 109.63(10) . . ?
F34 B2 F33 110.15(13) . . ?
F34 B2 F35 108.96(10) . . ?
F33 B2 F35 108.90(10) . . ?
H3A C3 H3B 108.4 . . ?
N11 C3 H3A 110.0 . . ?
N11 C3 H3B 110.0 . . ?
C22 C3 H3A 110.0 . . ?
C22 C3 H3B 110.0 . . ?
C22 C3 N11 108.38(8) . . ?
N9 N3 Co1 134.65(7) . . ?
N9 N3 C52 110.25(8) . . ?
C52 N3 Co1 114.71(6) . . ?
C5 C4 C1 133.88(10) . . ?
N13 C4 C1 118.83(9) . . ?
N13 C4 C5 107.28(9) . . ?
N5 N4 C34 109.14(10) . . ?
C4 C5 H5 127.5 . . ?
N19 C5 C4 104.98(9) . . ?
N19 C5 H5 127.5 . . ?
N4 N5 N6 106.79(10) . . ?
N5 N6 C35 111.20(10) . . ?
N5 N6 C36 119.45(10) . . ?
C35 N6 C36 129.03(11) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N19 C6 H6A 108.9 . . ?
N19 C6 H6B 108.9 . . ?
N19 C6 C7 113.33(10) . . ?
N2 N7 N8 105.56(8) . . ?
C8 C7 C6 121.05(10) . . ?
C12 C7 C6 122.63(10) . . ?
C12 C7 C8 116.12(10) . . ?
N7 N8 C44 112.27(10) . . ?
N7 N8 C45 119.46(8) . . ?
C44 N8 C45 128.27(10) . . ?
F6 C8 C7 119.17(10) . . ?
F6 C8 C9 118.27(11) . . ?
C9 C8 C7 122.53(11) . . ?
N3 N9 N10 105.45(8) . . ?
F7 C9 C8 120.34(12) . . ?
F7 C9 C10 119.97(11) . . ?
C10 C9 C8 119.68(12) . . ?
N9 N10 C53 112.39(8) . . ?
N9 N10 C54 119.44(9) . . ?
C53 N10 C54 127.73(9) . . ?
F8 C10 C9 120.30(12) . . ?
F8 C10 C11 120.09(13) . . ?
C11 C10 C9 119.61(12) . . ?
F9 C11 C10 119.65(11) . . ?
F9 C11 C12 120.43(11) . . ?
C10 C11 C12 119.92(12) . . ?
C1 N11 Co2 110.51(6) . . ?
C2 N11 C1 111.99(8) . . ?
C2 N11 Co2 106.03(7) . . ?
C2 N11 C3 110.54(7) . . ?
C3 N11 C1 109.91(9) . . ?
C3 N11 Co2 107.72(6) . . ?
C7 C12 C11 122.11(11) . . ?
F10 C12 C7 119.92(10) . . ?
F10 C12 C11 117.95(10) . . ?
N20 N12 Co2 135.99(7) . . ?
N20 N12 C22 110.12(10) . . ?
C22 N12 Co2 113.76(8) . . ?
C4 N13 Co2 115.07(6) . . ?
N17 N13 Co2 130.38(7) . . ?
N17 N13 C4 110.23(8) . . ?
C14 C13 C2 129.53(10) . . ?
C14 C13 N14 108.18(10) . . ?
N14 C13 C2 122.27(10) . . ?
C13 C14 H14 127.6 . . ?
N16 C14 C13 104.71(10) . . ?
N16 C14 H14 127.6 . . ?
N15 N14 C13 109.06(9) . . ?
N14 N15 N16 106.82(9) . . ?
H15A C15 H15B 108.5 . . ?
H15C C15 H15D 107.3 . . ?
N16 C15 H15A 110.3 . . ?
N16 C15 H15B 110.3 . . ?
N16 C15 H15C 108.0 . . ?
N16 C15 H15D 108.0 . . ?
N16 C15 C16 107.19(12) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C16A C15 H15C 108.0 . . ?
C16A C15 H15D 108.0 . . ?
C16A C15 N16 117.12(17) . . ?
C14 N16 N15 111.22(9) . . ?
C14 N16 C15 128.54(11) . . ?
N15 N16 C15 119.85(9) . . ?
C17 C16 C15 121.73(15) . . ?
C17 C16 C21 117.9(2) . . ?
C21 C16 C15 120.40(18) . . ?
N13 N17 N19 105.96(8) . . ?
F5 C17 C16 119.8(2) . . ?
F5 C17 C18 118.4(2) . . ?
C18 C17 C16 121.73(17) . . ?
F4 C18 C17 120.88(18) . . ?
F4 C18 C19 119.8(2) . . ?
C19 C18 C17 119.3(2) . . ?
F3 C19 C18 119.7(2) . . ?
F3 C19 C20 120.16(17) . . ?
C18 C19 C20 120.1(2) . . ?
C5 N19 C6 129.48(9) . . ?
N17 N19 C5 111.54(8) . . ?
N17 N19 C6 118.81(8) . . ?
F1 C21 C16 120.5(2) . . ?
F1 C21 C20 117.80(15) . . ?
C20 C21 C16 120.76(19) . . ?
N20 N21 C24 118.99(9) . . ?
N20 N21 C23 112.40(10) . . ?
C23 N21 C24 128.29(11) . . ?
F2 C20 C19 119.0(2) . . ?
F2 C20 C21 120.72(19) . . ?
C19 C20 C21 120.09(17) . . ?
N12 N20 N21 105.54(8) . . ?
N12 C22 C3 119.15(11) . . ?
N12 C22 C23 107.69(10) . . ?
C23 C22 C3 132.92(10) . . ?
N21 C24 H24A 108.6 . . ?
N21 C24 H24B 108.6 . . ?
N21 C24 H24C 109.6 . . ?
N21 C24 H24D 109.6 . . ?
N21 C24 C1A 110.48(12) . . ?
H24A C24 H24B 107.6 . . ?
H24C C24 H24D 108.1 . . ?
C25 C24 N21 114.74(13) . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C1A C24 H24C 109.6 . . ?
C1A C24 H24D 109.6 . . ?
N21 C23 C22 104.23(10) . . ?
N21 C23 H23 127.9 . . ?
C22 C23 H23 127.9 . . ?
C24 C25 C26 123.4(2) . . ?
C30 C25 C24 124.07(19) . . ?
C30 C25 C26 112.50(18) . . ?
C25 C26 C27 124.6(2) . . ?
F11 C26 C25 117.56(18) . . ?
F11 C26 C27 117.8(2) . . ?
C28 C27 C26 118.1(3) . . ?
F12 C27 C26 120.5(3) . . ?
F12 C27 C28 121.4(2) . . ?
C27 C28 C29 120.8(2) . . ?
F13 C28 C27 119.3(3) . . ?
F13 C28 C29 119.7(3) . . ?
C30 C29 C28 116.4(3) . . ?
F14 C29 C28 120.9(2) . . ?
F14 C29 C30 122.7(2) . . ?
C25 C30 C29 127.4(2) . . ?
C25 C30 F15 118.02(18) . . ?
C29 C30 F15 114.6(2) . . ?
C26B C1A C24 118.36(19) . . ?
C30B C1A C24 124.2(2) . . ?
C30B C1A C26B 117.4(2) . . ?
C1A C26B C27B 121.5(3) . . ?
C1A C26B F11B 121.57(19) . . ?
F11B C26B C27B 116.9(3) . . ?
C28B C27B C26B 118.1(3) . . ?
F12B C27B C26B 120.1(3) . . ?
F12B C27B C28B 121.8(3) . . ?
C29B C28B C27B 122.5(3) . . ?
F13B C28B C27B 119.3(4) . . ?
F13B C28B C29B 118.2(3) . . ?
C28B C29B C30B 116.9(3) . . ?
F14B C29B C28B 124.9(3) . . ?
F14B C29B C30B 118.1(3) . . ?
C1A C30B C29B 123.6(3) . . ?
F15B C30B C1A 118.3(3) . . ?
F15B C30B C29B 118.1(3) . . ?
N1 C32 H32A 110.1 . . ?
N1 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C52 C32 N1 107.96(8) . . ?
C52 C32 H32A 110.1 . . ?
C52 C32 H32B 110.1 . . ?
N1 C31 H31A 109.7 . . ?
N1 C31 H31B 109.7 . . ?
N1 C31 C43 110.00(9) . . ?
H31A C31 H31B 108.2 . . ?
C43 C31 H31A 109.7 . . ?
C43 C31 H31B 109.7 . . ?
N4 C34 C33 122.10(10) . . ?
N4 C34 C35 108.21(10) . . ?
C35 C34 C33 129.68(11) . . ?
N1 C33 C34 116.11(8) . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N6 C35 C34 104.65(11) . . ?
N6 C35 H35 127.7 . . ?
C34 C35 H35 127.7 . . ?
C38 C37 C36 123.09(15) . . ?
C38 C37 C42 116.19(16) . . ?
C42 C37 C36 120.72(17) . . ?
N6 C36 C37 107.25(12) . . ?
N6 C36 H36A 110.3 . . ?
N6 C36 H36B 110.3 . . ?
N6 C36 H36C 107.9 . . ?
N6 C36 H36D 107.9 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
H36C C36 H36D 107.2 . . ?
C37A C36 N6 117.74(15) . . ?
C37A C36 H36C 107.9 . . ?
C37A C36 H36D 107.9 . . ?
F20 C38 C37 116.95(17) . . ?
F20 C38 C39 120.1(2) . . ?
C39 C38 C37 122.98(19) . . ?
F19 C39 C38 122.3(2) . . ?
F19 C39 C40 119.27(18) . . ?
C38 C39 C40 118.4(2) . . ?
F18 C40 C39 119.4(2) . . ?
C41 C40 F18 119.7(2) . . ?
C41 C40 C39 120.91(19) . . ?
F17 C41 C40 120.20(18) . . ?
F17 C41 C42 120.7(2) . . ?
C40 C41 C42 119.11(19) . . ?
F16 C42 C37 119.35(15) . . ?
F16 C42 C41 118.16(17) . . ?
C41 C42 C37 122.5(2) . . ?
N2 C43 C31 119.99(10) . . ?
N2 C43 C44 107.60(10) . . ?
C44 C43 C31 132.31(10) . . ?
N8 C44 C43 104.58(10) . . ?
N8 C44 H44 127.7 . . ?
C43 C44 H44 127.7 . . ?
N8 C45 H45A 109.3 . . ?
N8 C45 H45B 109.3 . . ?
N8 C45 C46 111.82(8) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C47 C46 C45 121.85(9) . . ?
C47 C46 C51 116.20(9) . . ?
C51 C46 C45 121.87(10) . . ?
F26 C47 C46 120.12(9) . . ?
F26 C47 C48 117.86(10) . . ?
C48 C47 C46 122.02(10) . . ?
F27 C48 C47 119.70(10) . . ?
F27 C48 C49 120.54(10) . . ?
C49 C48 C47 119.75(11) . . ?
F28 C49 C48 119.39(12) . . ?
F28 C49 C50 120.72(11) . . ?
C50 C49 C48 119.89(11) . . ?
F29 C50 C49 120.27(10) . . ?
F29 C50 C51 120.29(11) . . ?
C49 C50 C51 119.43(11) . . ?
F30 C51 C46 118.79(9) . . ?
F30 C51 C50 118.51(10) . . ?
C50 C51 C46 122.68(11) . . ?
N3 C52 C32 118.69(8) . . ?
N3 C52 C53 107.47(8) . . ?
C53 C52 C32 133.72(10) . . ?
N10 C53 C52 104.44(9) . . ?
N10 C53 H53 127.8 . . ?
C52 C53 H53 127.8 . . ?
N10 C54 H54A 109.2 . . ?
N10 C54 H54B 109.2 . . ?
N10 C54 C55 112.19(10) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C56 C55 C54 121.21(12) . . ?
C60 C55 C54 122.06(12) . . ?
C60 C55 C56 116.62(11) . . ?
F21 C56 C55 119.60(11) . . ?
F21 C56 C57 117.99(12) . . ?
C57 C56 C55 122.41(13) . . ?
F22 C57 C56 120.36(14) . . ?
F22 C57 C58 120.07(13) . . ?
C58 C57 C56 119.55(13) . . ?
F23 C58 C57 119.99(13) . . ?
F23 C58 C59 119.99(14) . . ?
C57 C58 C59 120.02(13) . . ?
F24 C59 C58 120.38(12) . . ?
F24 C59 C60 120.39(13) . . ?
C58 C59 C60 119.21(13) . . ?
F25 C60 C55 119.08(11) . . ?
F25 C60 C59 118.73(13) . . ?
C55 C60 C59 122.16(13) . . ?
C62 C61 C66 123.2(2) . . ?
F31 C61 C62 121.6(2) . . ?
F31 C61 C66 115.1(2) . . ?
C61 C62 H62 121.7 . . ?
C61 C62 C63 116.5(2) . . ?
C63 C62 H62 121.7 . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.9(2) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(3) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.2(2) . . ?
C66 C65 H65 121.4 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.4(2) . . ?
C65 C66 H66 120.3 . . ?
C15 C16A C17A 124.0(2) . . ?
C15 C16A C21A 124.6(3) . . ?
C21A C16A C17A 110.7(3) . . ?
F5A C17A C16A 117.0(3) . . ?
F5A C17A C18A 117.6(3) . . ?
C18A C17A C16A 125.3(2) . . ?
F4A C18A C17A 121.3(2) . . ?
F4A C18A C19A 119.1(3) . . ?
C19A C18A C17A 119.6(3) . . ?
F3A C19A C18A 120.7(3) . . ?
F3A C19A C20A 120.1(2) . . ?
C18A C19A C20A 119.1(3) . . ?
F1A C21A C16A 117.8(3) . . ?
F1A C21A C20A 112.8(2) . . ?
C20A C21A C16A 127.3(3) . . ?
F2A C20A C19A 121.5(3) . . ?
F2A C20A C21A 120.6(3) . . ?
C19A C20A C21A 117.6(2) . . ?
C71 O1 C72 109.9(3) . . ?
C4AA C6AA H6AA 122.3 . . ?
C9AA C6AA H6AA 122.3 . . ?
C9AA C6AA C4AA 115.3(3) . . ?
O1 C72 H72A 109.2 . . ?
O1 C72 H72B 109.2 . . ?
O1 C72 C73 112.1(3) . . ?
H72A C72 H72B 107.9 . . ?
C73 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C6AA C4AA H4AA 118.8 . . ?
C3AA C4AA C6AA 122.5(3) . . ?
C3AA C4AA H4AA 118.8 . . ?
C4AA C3AA H3AA 121.5 . . ?
C5AA C3AA C4AA 117.0(3) . . ?
C5AA C3AA H3AA 121.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
O1 C71 C70 115.8(3) . . ?
O1 C71 H71A 108.3 . . ?
O1 C71 H71B 108.3 . . ?
C70 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C5AA C7AA H7AA 120.8 . . ?
C9AA C7AA H7AA 120.8 . . ?
C9AA C7AA C5AA 118.3(3) . . ?
C3AA C5AA C7AA 120.9(3) . . ?
C3AA C5AA F0AA 116.1(3) . . ?
C7AA C5AA F0AA 120.8(3) . . ?
C6AA C9AA C7AA 123.0(3) . . ?
C6AA C9AA H9AA 118.5 . . ?
C7AA C9AA H9AA 118.5 . . ?
F18A C40A C41A 120.1(3) . . ?
F18A C40A C39A 119.8(3) . . ?
C41A C40A C39A 120.1(2) . . ?
C40A C41A C42A 119.8(2) . . ?
F17A C41A C40A 119.5(2) . . ?
F17A C41A C42A 120.7(3) . . ?
C41A C42A C37A 121.2(3) . . ?
F16A C42A C41A 118.1(2) . . ?
F16A C42A C37A 120.7(2) . . ?
C36 C37A C42A 123.4(2) . . ?
C36 C37A C38A 118.6(2) . . ?
C42A C37A C38A 117.9(2) . . ?
C37A C38A F20A 122.9(2) . . ?
C39A C38A C37A 121.7(2) . . ?
C39A C38A F20A 115.3(3) . . ?
C38A C39A C40A 119.1(3) . . ?
F19A C39A C40A 119.6(2) . . ?
F19A C39A C38A 121.3(2) . . ?
C65A C66A H66A 122.4 . . ?
C65A C66A C61A 115.3(5) . . ?
C61A C66A H66A 122.3 . . ?
C61A C62A H62A 119.9 . . ?
C61A C62A C63A 120.3(4) . . ?
C63A C62A H62A 119.8 . . ?
C66A C65A H65A 119.1 . . ?
C66A C65A C64A 121.7(4) . . ?
C64A C65A H65A 119.2 . . ?
C66A C61A F31A 99.6(7) . . ?
C62A C61A F31A 127.9(8) . . ?
C62A C61A C66A 120.5(5) . . ?
C65A C64A H64A 121.0 . . ?
C63A C64A C65A 117.9(4) . . ?
C63A C64A H64A 121.1 . . ?
C62A C63A H63A 120.5 . . ?
C64A C63A C62A 119.0(4) . . ?
C64A C63A H63A 120.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bip226_a
_database_code_depnum_ccdc_archive 'CCDC 2070039'
loop_
_audit_author_name
_audit_author_address
'Lisa Suntrup'
;FU Berlin
Germany
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-12-01 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_chemical_formula_moiety         
'2(C30 H15 Co0.5 F15 N10), 2(B F4), 1.35(C7 H8), 0.65(C4 H8 O)'
_chemical_formula_sum            'C72.05 H46 B2 Co F38 N20 O0.65'
_chemical_formula_weight         2004.823
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.6982(10)
_cell_length_b                   18.9258(13)
_cell_length_c                   19.4058(16)
_cell_angle_alpha                68.616(2)
_cell_angle_beta                 80.878(3)
_cell_angle_gamma                86.182(3)
_cell_volume                     3949.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.437
_cell_measurement_theta_min      2.233
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9153.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       block
_exptl_crystal_F_000             2007.473
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72484
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9971
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9971
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              -21
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                11515
_reflns_number_total             16211
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    
'olex2.solve (Bourhis et al., 2015), intrinsic phasing'
_refine_diff_density_max         1.5601
_refine_diff_density_min         -0.9186
_refine_diff_density_rms         0.1419
_refine_ls_d_res_high            0.7982
_refine_ls_d_res_low             9.1196
_refine_ls_goodness_of_fit_ref   1.0882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    94
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         16211
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.0734
_refine_ls_shift/su_max          -0.0500
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+11.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1598
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C14 = C9-C19 = C15-C16
 1.39 with sigma of 0.02
 C8-C9
 1.51 with sigma of 0.02
 C14-C15 = C16-C18 = C18-C19
 1.38 with sigma of 0.02
 C14-C16
 2.39 with sigma of 0.04
 C9-C18
 2.41 with sigma of 0.04
 C15-C18 = C16-C19
 2.4 with sigma of 0.04
 C8-C14 = C8-C19
 2.52 with sigma of 0.04
 C9-C15
 2.42 with sigma of 0.04
 C27A-F28B \\sim C4-F28C
 with sigma of 0.04
 F29A-C29A \\sim F29B-C2
 with sigma of 0.02
 C29A-F28B \\sim C2-F28C
 with sigma of 0.04
 F25A-C25A \\sim F25B-C6
 with sigma of 0.02
 C9-C18 \\sim C9-C15 \\sim C19-C16 \\sim C14-C19 \\sim C15-C18 \\sim C14-C16
 with sigma of 0.04
 C24A-C29A \\sim C1-C2
 with sigma of 0.02
 C24A-C25A \\sim C1-C6
 with sigma of 0.02
 C29A-C28A \\sim C2-C3
 with sigma of 0.02
 C8-C19 \\sim C8-C14
 with sigma of 0.04
 C28A-C27A \\sim C3-C4
 with sigma of 0.02
 C24A-C26A \\sim C1-C5
 with sigma of 0.04
 C28A-F28B \\sim C3-F28C
 with sigma of 0.02
 C29A-C25A \\sim C2-C6
 with sigma of 0.04
 C28A-C26A \\sim C3-C5
 with sigma of 0.04
 C27A-C26A \\sim C4-C5
 with sigma of 0.02
 C9-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C18 \\sim C18-C19 \\sim C19-C9
 with sigma of 0.02
 C27A-F27B \\sim C4-F27C
 with sigma of 0.02
 C26A-C25A \\sim C5-C6
 with sigma of 0.02
 C26A-F26B \\sim C5-F26C
 with sigma of 0.02
 C29A-C27A \\sim C2-C4
 with sigma of 0.04
 C28A-F27B \\sim C3-F27C
 with sigma of 0.04
 C27A-C25A \\sim C4-C6
 with sigma of 0.04
 C27A-F26B \\sim C4-F26C
 with sigma of 0.04
 C26A-F27B \\sim C5-F27C
 with sigma of 0.04
 N22A-C24A \\sim N22A-C1
 with sigma of 0.04
 C25A-F26B \\sim C6-F26C
 with sigma of 0.04
 F29A-C24A \\sim F29B-C1
 with sigma of 0.04
 F29A-C28A \\sim F29B-C3
 with sigma of 0.04
 F25A-C24A \\sim F25B-C1
 with sigma of 0.04
 F25A-C26A \\sim F25B-C5
 with sigma of 0.04
 C24A-C28A \\sim C1-C3
 with sigma of 0.04
 C7-C1 \\sim C7-C24A
 with sigma of 0.001
3. Restrained planarity
 C8, C9, C14, C15, C16, C18, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C14 \\sim C15 \\sim C16 \\sim C18 \\sim C19: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C8 \\sim C9 \\sim C14 \\sim C19 \\sim C15 \\sim C18 \\sim C16: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim O1 \\sim C12 \\sim C10 \\sim C13: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 F29A, F26B, F25A, F28B, C24A, C25A, C29A, F31A, C28A, F27B, C27A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F29B, C7, C5, F25B, F27C, C1, C6, C2, F28C, C3, F26C, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C203, C206, C205, C201, C204, C202, C200
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(F29B)=Sof(F25B)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(H7bc)=
 Sof(H7bd)=Sof(F28C)=Sof(F27C)=Sof(F26C)=1-FVAR(1)
 Sof(F29A)=Sof(F25A)=Sof(C24A)=Sof(C29A)=Sof(C28A)=Sof(C27A)=Sof(C26A)=
 Sof(C25A)=Sof(F28B)=Sof(F27B)=Sof(F26B)=Sof(H7aa)=Sof(H7ab)=FVAR(1)
 Fixed Sof: F31A(0.75) F20(0.25) O1(0.65) C10(0.65) H10e(0.65) H10f(0.65)
 H10g(0.65) C11(0.65) H11(0.65) C12(0.65) H12(0.65) C13(0.65) H13e(0.65)
 H13f(0.65) H13g(0.65) C8(0.35) H8a(0.35) H8b(0.35) H8c(0.35) C9(0.35)
 C14(0.35) H14(0.35) C15(0.35) H15(0.35) C16(0.35) H16(0.35) C18(0.35)
 H18(0.35) C19(0.35) H19(0.35)
7.a Riding coordinates:
 C10(H10e,H10f,H10g), C13(H13e,H13f,H13g), C8(H8a,H8b,H8c)
7.b Secondary CH2 refined with riding coordinates:
 C10A(H10a,H10b), C10B(H10c,H10d), C20A(H20a,H20b), C13B(H13c,H13d), C13A(H13a,
 H13b), C20B(H20c,H20d), C30A(H30a,H30b), C23B(H23a,H23b), C30B(H30c,H30d),
 C33A(H33a,H33b), C33B(H33c,H33d), C7(H7aa,H7ab), C7(H7bc,H7bd)
7.c Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C206(H206), C205(H205), C204(H204), C203(H203), C202(H202),
 C12B(H12B), C22A(H22A), C22B(H22B), C32B(H32B), C32A(H32A), C11(H11), C12(H12),
  C14(H14), C15(H15), C16(H16), C18(H18), C19(H19)
7.d Fitted hexagon refined as free rotating group:
 C24A(C29A,C28A,C27A,C26A,C25A), C1(C2,C3,C4,C5,C6)
7.e Idealised Me refined as rotating group:
 C200(H20e,H20f,H20g)
;
_vrf_PLAT910_bip226_a            
;
PROBLEM:   Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE:  Two low-order reflections have been 'Omitted' from the least-squares refinement.
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.0 0.5 0.5 0.01444(15) Uani 1.000000 2 S T P .
N1 N 0.1861(2) 0.52753(15) 0.46682(17) 0.0161(6) Uani 1.000000 1 . . . .
F1 F -0.0665(2) 0.76139(13) 0.53964(14) 0.0330(6) Uani 1.000000 1 . . . .
B1 B -0.0180(4) 0.8215(2) 0.5500(3) 0.0235(9) Uani 1.000000 1 . . . .
F2 F -0.09828(19) 0.84648(13) 0.59775(14) 0.0315(5) Uani 1.000000 1 . . . .
Co2 Co 0.5 1.0 0.5 0.01037(14) Uani 1.000000 2 S T P .
B2 B 0.5253(4) 1.3506(2) 0.4581(3) 0.0245(9) Uani 1.000000 1 . . . .
F3 F 0.0077(2) 0.88001(15) 0.48168(14) 0.0418(6) Uani 1.000000 1 . . . .
F4 F 0.08233(19) 0.79792(13) 0.58237(14) 0.0307(5) Uani 1.000000 1 . . . .
F6 F 0.42274(19) 1.35639(12) 0.42712(12) 0.0260(5) Uani 1.000000 1 . . . .
F5 F 0.5795(3) 1.28211(15) 0.46474(15) 0.0488(7) Uani 1.000000 1 . . . .
F8 F 0.5976(2) 1.40934(16) 0.41212(15) 0.0465(7) Uani 1.000000 1 . . . .
F7 F 0.4969(2) 1.35595(13) 0.52842(12) 0.0305(5) Uani 1.000000 1 . . . .
N1B N 0.3089(2) 1.01058(15) 0.53411(15) 0.0118(6) Uani 1.000000 1 . . . .
N10A N 0.0727(2) 0.39797(15) 0.56321(16) 0.0164(6) Uani 1.000000 1 . . . .
F10A F 0.2200(2) 0.11172(12) 0.74761(14) 0.0315(5) Uani 1.000000 1 . . . .
C10A C 0.2570(3) 0.46541(19) 0.5141(2) 0.0181(7) Uani 1.000000 1 . . . .
H10a H 0.3284(3) 0.45706(19) 0.4829(2) 0.0217(9) Uiso 1.000000 1 R . . .
H10b H 0.2800(3) 0.48034(19) 0.5538(2) 0.0217(9) Uiso 1.000000 1 R . . .
N11A N 0.0277(3) 0.32961(16) 0.59474(18) 0.0198(7) Uani 1.000000 1 . . . .
N10B N 0.4316(2) 0.94415(15) 0.43852(15) 0.0131(6) Uani 1.000000 1 . . . .
F10B F 0.62900(19) 0.76497(12) 0.29871(13) 0.0278(5) Uani 1.000000 1 . . . .
C10B C 0.2439(3) 0.99185(19) 0.48279(19) 0.0155(7) Uani 1.000000 1 . . . .
H10c H 0.1703(3) 0.96687(19) 0.51087(19) 0.0187(8) Uiso 1.000000 1 R . . .
H10d H 0.2252(3) 1.03912(19) 0.44237(19) 0.0187(8) Uiso 1.000000 1 R . . .
F11A F 0.1264(3) 0.04985(16) 0.89238(16) 0.0550(8) Uani 1.000000 1 . . . .
C11A C 0.1893(3) 0.39368(19) 0.54885(19) 0.0162(7) Uani 1.000000 1 . . . .
N12A N 0.1169(2) 0.28150(16) 0.60170(16) 0.0166(6) Uani 1.000000 1 . . . .
N11B N 0.4765(2) 0.89646(15) 0.40579(16) 0.0156(6) Uani 1.000000 1 . . . .
F11B F 0.7194(2) 0.82492(15) 0.15381(14) 0.0395(6) Uani 1.000000 1 . . . .
C11B C 0.3145(3) 0.94046(18) 0.44966(18) 0.0139(7) Uani 1.000000 1 . . . .
F12A F -0.0999(3) 0.07456(17) 0.93539(14) 0.0564(8) Uani 1.000000 1 . . . .
C12A C 0.2187(3) 0.31833(19) 0.5735(2) 0.0178(7) Uani 1.000000 1 . . . .
H12A H 0.2942(3) 0.29660(19) 0.5714(2) 0.0214(9) Uiso 1.000000 1 R . . .
N20A N 0.0310(3) 0.55919(16) 0.57154(17) 0.0183(6) Uani 1.000000 1 . . . .
C206 C 0.4709(5) 1.1298(3) 0.1202(3) 0.0591(12) Uani 1.000000 1 . U . .
H206 H 0.4136(5) 1.1566(3) 0.0906(3) 0.0709(14) Uiso 1.000000 1 R . . .
C205 C 0.4467(5) 1.1072(3) 0.1996(3) 0.0582(12) Uani 1.000000 1 . U . .
H205 H 0.3744(5) 1.1179(3) 0.2241(3) 0.0699(14) Uiso 1.000000 1 R . . .
C204 C 0.5317(5) 1.0703(3) 0.2374(3) 0.0574(12) Uani 1.000000 1 . U . .
H204 H 0.5191(5) 1.0555(3) 0.2903(3) 0.0688(14) Uiso 1.000000 1 R . . .
C203 C 0.6338(6) 1.0531(4) 0.2046(4) 0.0747(16) Uani 1.000000 1 . U . .
H203 H 0.6894(6) 1.0244(4) 0.2347(4) 0.0897(19) Uiso 1.000000 1 R . . .
C202 C 0.6598(6) 1.0769(4) 0.1265(4) 0.0674(14) Uani 1.000000 1 . U . .
H202 H 0.7339(6) 1.0678(4) 0.1030(4) 0.0809(16) Uiso 1.000000 1 R . . .
C201 C 0.5760(5) 1.1132(3) 0.0859(4) 0.0591(11) Uani 1.000000 1 . U . .
C200 C 0.6028(7) 1.1366(4) 0.0013(4) 0.0794(17) Uani 1.000000 1 . U . .
H20e H 0.550(3) 1.1780(19) -0.0222(4) 0.119(3) Uiso 1.000000 1 GR . . .
H20f H 0.6831(14) 1.154(3) -0.0154(5) 0.119(3) Uiso 1.000000 1 GR . . .
H20g H 0.592(4) 1.0931(9) -0.0130(4) 0.119(3) Uiso 1.000000 1 GR . . .
C19B C 0.5677(3) 0.8185(2) 0.2519(2) 0.0204(8) Uani 1.000000 1 . . . .
C20A C 0.2042(3) 0.59972(19) 0.4776(2) 0.0207(8) Uani 1.000000 1 . . . .
H20a H 0.2869(3) 0.60484(19) 0.4804(2) 0.0248(10) Uiso 1.000000 1 R . . .
H20b H 0.1817(3) 0.64350(19) 0.4350(2) 0.0248(10) Uiso 1.000000 1 R . . .
C19A C -0.0733(3) 0.1779(2) 0.7368(2) 0.0228(8) Uani 1.000000 1 . . . .
C18B C 0.6151(3) 0.8489(2) 0.1775(2) 0.0270(9) Uani 1.000000 1 . . . .
C18A C -0.1208(4) 0.1471(2) 0.8113(2) 0.0302(10) Uani 1.000000 1 . . . .
C17B C 0.5563(4) 0.9049(2) 0.1279(2) 0.0301(9) Uani 1.000000 1 . . . .
C17A C -0.0537(4) 0.1046(2) 0.8634(2) 0.0364(11) Uani 1.000000 1 . . . .
C16B C 0.4508(4) 0.9297(2) 0.1524(2) 0.0257(9) Uani 1.000000 1 . . . .
C16A C 0.0604(4) 0.0934(2) 0.8415(2) 0.0321(10) Uani 1.000000 1 . . . .
C15B C 0.4048(3) 0.8987(2) 0.2268(2) 0.0183(7) Uani 1.000000 1 . . . .
C15A C 0.1079(3) 0.1258(2) 0.7671(2) 0.0228(8) Uani 1.000000 1 . . . .
C14B C 0.4611(3) 0.84230(19) 0.27862(19) 0.0170(7) Uani 1.000000 1 . . . .
F14B F 0.30071(18) 0.92357(11) 0.25012(12) 0.0234(5) Uani 1.000000 1 . . . .
C14A C 0.0427(3) 0.16960(19) 0.7126(2) 0.0180(7) Uani 1.000000 1 . . . .
C13B C 0.4067(3) 0.80690(18) 0.35904(19) 0.0152(7) Uani 1.000000 1 . . . .
H13c H 0.3320(3) 0.78386(18) 0.36125(19) 0.0182(8) Uiso 1.000000 1 R . . .
H13d H 0.4580(3) 0.76601(18) 0.38631(19) 0.0182(8) Uiso 1.000000 1 R . . .
F13B F 0.3917(2) 0.98281(13) 0.10450(13) 0.0380(6) Uani 1.000000 1 . . . .
F14A F -0.14360(19) 0.21539(13) 0.68698(14) 0.0308(5) Uani 1.000000 1 . . . .
C13A C 0.0943(3) 0.19914(19) 0.6314(2) 0.0192(8) Uani 1.000000 1 . . . .
H13a H 0.1680(3) 0.17175(19) 0.6251(2) 0.0230(9) Uiso 1.000000 1 R . . .
H13b H 0.0410(3) 0.18819(19) 0.6019(2) 0.0230(9) Uiso 1.000000 1 R . . .
N12B N 0.3867(2) 0.86323(15) 0.39559(16) 0.0144(6) Uani 1.000000 1 . . . .
F12B F 0.6032(2) 0.93515(17) 0.05589(13) 0.0467(7) Uani 1.000000 1 . . . .
C12B C 0.2853(3) 0.88783(18) 0.42235(18) 0.0148(7) Uani 1.000000 1 . . . .
H12B H 0.2098(3) 0.87217(18) 0.42235(18) 0.0178(8) Uiso 1.000000 1 R . . .
F13A F -0.2336(2) 0.15768(16) 0.83254(15) 0.0454(7) Uani 1.000000 1 . . . .
N21A N -0.0258(3) 0.57047(17) 0.63126(17) 0.0201(7) Uani 1.000000 1 . . . .
N20B N 0.4587(2) 1.10995(15) 0.42947(15) 0.0128(6) Uani 1.000000 1 . . . .
F20B F 0.4342(2) 1.29612(14) 0.16098(13) 0.0375(6) Uani 1.000000 1 . . . .
C20B C 0.2881(3) 1.09144(18) 0.52610(19) 0.0141(7) Uani 1.000000 1 . . . .
H20c H 0.3112(3) 1.10043(18) 0.56912(19) 0.0169(8) Uiso 1.000000 1 R . . .
H20d H 0.2049(3) 1.10431(18) 0.52461(19) 0.0169(8) Uiso 1.000000 1 R . . .
C21A C 0.1315(3) 0.59815(19) 0.5486(2) 0.0184(7) Uani 1.000000 1 . . . .
N22A N 0.0413(3) 0.61663(17) 0.64539(18) 0.0216(7) Uani 1.000000 1 D . . .
N21B N 0.5135(2) 1.16149(15) 0.36957(16) 0.0152(6) Uani 1.000000 1 . . . .
F21B F 0.5949(3) 1.28730(16) 0.04770(14) 0.0514(8) Uani 1.000000 1 . . . .
C21B C 0.3586(3) 1.13949(18) 0.45486(19) 0.0129(7) Uani 1.000000 1 . . . .
C22A C 0.1390(3) 0.6355(2) 0.5960(2) 0.0219(8) Uani 1.000000 1 . . . .
H22A H 0.1994(3) 0.6674(2) 0.5944(2) 0.0263(10) Uiso 1.000000 1 R . . .
N30A N 0.3498(3) 0.64577(17) 0.32135(19) 0.0267(7) Uani 1.000000 1 . . . .
C29B C 0.6925(4) 1.2717(2) 0.2454(2) 0.0255(9) Uani 1.000000 1 . . . .
F30A F 0.6100(4) 0.44862(15) 0.23229(17) 0.0893(14) Uani 1.000000 1 . . . .
C30A C 0.2124(3) 0.5373(2) 0.3864(2) 0.0190(8) Uani 1.000000 1 . . . .
H30a H 0.2064(3) 0.4873(2) 0.3820(2) 0.0228(9) Uiso 1.000000 1 R . . .
H30b H 0.1524(3) 0.5710(2) 0.3598(2) 0.0228(9) Uiso 1.000000 1 R . . .
F29A F -0.2371(4) 0.6177(3) 0.7308(3) 0.0376(11) Uani 0.582(4) 1 D U . 1
C28B C 0.7739(4) 1.2645(2) 0.1895(3) 0.0339(10) Uani 1.000000 1 . . . .
C27B C 0.7409(4) 1.2687(2) 0.1232(2) 0.0364(11) Uani 1.000000 1 . . . .
C26B C 0.6268(4) 1.2796(2) 0.1135(2) 0.0336(10) Uani 1.000000 1 . . . .
C25B C 0.5456(3) 1.2851(2) 0.1716(2) 0.0237(8) Uani 1.000000 1 . . . .
F25A F 0.1197(6) 0.5602(3) 0.8223(3) 0.0521(14) Uani 0.582(4) 1 D U . 1
C24B C 0.5762(3) 1.28202(19) 0.2381(2) 0.0195(8) Uani 1.000000 1 . . . .
F24B F 0.7282(2) 1.26885(15) 0.30866(13) 0.0384(6) Uani 1.000000 1 . . . .
C24A C -0.0569(5) 0.5903(3) 0.7746(2) 0.032(2) Uani 0.582(4) 1 D U . 1
C29A C -0.1757(5) 0.5798(3) 0.7838(3) 0.0403(18) Uani 0.582(4) 1 DG U . 1
C28A C -0.2313(4) 0.5285(3) 0.8501(3) 0.0453(15) Uani 0.582(4) 1 DG U . 1
C27A C -0.1682(5) 0.4876(3) 0.9073(2) 0.0465(15) Uani 0.582(4) 1 DG U . 1
C26A C -0.0495(5) 0.4982(3) 0.8982(2) 0.0547(19) Uani 0.582(4) 1 DG U . 1
C25A C 0.0061(4) 0.5495(3) 0.8318(3) 0.0399(15) Uani 0.582(4) 1 DG U . 1
C23B C 0.4895(3) 1.29516(19) 0.2978(2) 0.0227(8) Uani 1.000000 1 . . . .
H23a H 0.4233(3) 1.32476(19) 0.2750(2) 0.0272(10) Uiso 1.000000 1 R . . .
H23b H 0.5255(3) 1.32551(19) 0.3207(2) 0.0272(10) Uiso 1.000000 1 R . . .
F23B F 0.8866(2) 1.25548(18) 0.19803(17) 0.0556(8) Uani 1.000000 1 . . . .
N22B N 0.4467(2) 1.22368(15) 0.35659(16) 0.0156(6) Uani 1.000000 1 . . . .
F22B F 0.8208(3) 1.26272(17) 0.06757(16) 0.0596(9) Uani 1.000000 1 . . . .
C22B C 0.3505(3) 1.21273(19) 0.4076(2) 0.0174(7) Uani 1.000000 1 . . . .
H22B H 0.2902(3) 1.24832(19) 0.4100(2) 0.0209(9) Uiso 1.000000 1 R . . .
N31A N 0.4570(3) 0.65707(18) 0.28980(19) 0.0287(8) Uani 1.000000 1 . . . .
N30B N 0.1167(3) 1.02463(17) 0.66790(18) 0.0246(7) Uani 1.000000 1 . . . .
F30B F -0.1469(3) 0.75735(15) 0.77569(17) 0.0635(10) Uani 1.000000 1 . . . .
C30B C 0.2776(3) 0.95886(19) 0.61326(18) 0.0156(7) Uani 1.000000 1 . . . .
H30c H 0.3297(3) 0.96933(19) 0.64385(18) 0.0187(8) Uiso 1.000000 1 R . . .
H30d H 0.2927(3) 0.90598(19) 0.61567(18) 0.0187(8) Uiso 1.000000 1 R . . .
F31A F 0.5840(9) 0.4475(3) 0.0929(4) 0.115(3) Uani 0.750000 1 . U . 1
C31A C 0.3286(3) 0.5695(2) 0.3477(2) 0.0200(8) Uani 1.000000 1 . . . .
N32A N 0.5052(3) 0.58868(18) 0.29639(18) 0.0245(7) Uani 1.000000 1 . . . .
N31B N 0.0079(3) 1.01447(17) 0.69758(19) 0.0292(8) Uani 1.000000 1 . . . .
F31B F -0.1365(4) 0.65970(16) 0.9155(2) 0.0878(14) Uani 1.000000 1 . . . .
C31B C 0.1555(3) 0.96423(18) 0.64803(19) 0.0159(7) Uani 1.000000 1 . . . .
F32A F 0.6143(5) 0.5755(2) -0.02496(19) 0.1126(19) Uani 1.000000 1 . . . .
C33A C 0.6233(3) 0.5831(3) 0.2610(2) 0.0330(10) Uani 1.000000 1 . . . .
H33a H 0.6682(3) 0.6272(3) 0.2573(2) 0.0396(12) Uiso 1.000000 1 R . . .
H33b H 0.6607(3) 0.5365(3) 0.2921(2) 0.0396(12) Uiso 1.000000 1 R . . .
N32B N -0.0230(3) 0.94729(17) 0.69701(18) 0.0231(7) Uani 1.000000 1 . . . .
F32B F -0.1187(4) 0.71189(19) 1.02532(19) 0.0882(13) Uani 1.000000 1 . . . .
C32B C 0.0667(3) 0.91468(19) 0.6665(2) 0.0199(8) Uani 1.000000 1 . . . .
H32B H 0.0678(3) 0.86752(19) 0.6595(2) 0.0239(9) Uiso 1.000000 1 R . . .
F33A F 0.6296(3) 0.70975(14) -0.00840(16) 0.0523(8) Uani 1.000000 1 . . . .
C34A C 0.6246(3) 0.5812(2) 0.1841(2) 0.0307(10) Uani 1.000000 1 . . . .
C33B C -0.1389(3) 0.9177(2) 0.7319(3) 0.0332(10) Uani 1.000000 1 . . . .
H33c H -0.1926(3) 0.9603(2) 0.7323(3) 0.0399(12) Uiso 1.000000 1 R . . .
H33d H -0.1677(3) 0.8915(2) 0.7023(3) 0.0399(12) Uiso 1.000000 1 R . . .
F33B F -0.1176(4) 0.8645(2) 0.99523(19) 0.0864(13) Uani 1.000000 1 . . . .
F34A F 0.6350(3) 0.71364(14) 0.12744(16) 0.0514(8) Uani 1.000000 1 . . . .
C35A C 0.6173(6) 0.5146(2) 0.1730(3) 0.0571(16) Uani 1.000000 1 . . . .
C34B C -0.1367(4) 0.8629(2) 0.8110(3) 0.0356(11) Uani 1.000000 1 . . . .
F34B F -0.1307(3) 0.96252(15) 0.85487(17) 0.0586(9) Uani 1.000000 1 . . . .
C36A C 0.6134(7) 0.5115(3) 0.1041(3) 0.085(3) Uani 1.000000 1 . . . .
C35B C -0.1393(4) 0.7850(3) 0.8294(3) 0.0453(13) Uani 1.000000 1 . . . .
C37A C 0.6181(6) 0.5773(3) 0.0428(3) 0.0674(19) Uani 1.000000 1 . . . .
C36B C -0.1326(5) 0.7342(3) 0.9003(3) 0.0585(17) Uani 1.000000 1 . . . .
C38A C 0.6246(4) 0.6449(2) 0.0516(3) 0.0407(11) Uani 1.000000 1 . . . .
C37B C -0.1235(5) 0.7611(3) 0.9563(3) 0.0628(17) Uani 1.000000 1 . . . .
C39A C 0.6283(4) 0.6461(2) 0.1210(3) 0.0316(10) Uani 1.000000 1 . . . .
C39B C -0.1304(4) 0.8875(3) 0.8687(3) 0.0449(13) Uani 1.000000 1 . . . .
C38B C -0.1242(5) 0.8389(3) 0.9401(3) 0.0571(16) Uani 1.000000 1 . . . .
C32A C 0.4274(3) 0.5332(2) 0.3317(2) 0.0205(8) Uani 1.000000 1 . . . .
H32A H 0.4390(3) 0.4802(2) 0.3430(2) 0.0246(9) Uiso 1.000000 1 R . . .
F28B F -0.3443(5) 0.5198(3) 0.8588(3) 0.0597(14) Uani 0.582(4) 1 D U . 1
F27B F -0.2205(6) 0.4410(3) 0.9690(3) 0.0695(16) Uani 0.582(4) 1 D U . 1
F26B F 0.0127(6) 0.4600(3) 0.9498(3) 0.0717(16) Uani 0.582(4) 1 D U . 1
F20 F 0.6584(12) 0.4411(10) 0.1015(11) 0.045(4) Uani 0.250000 1 . . . -1
F29B F -0.2360(7) 0.5832(5) 0.7766(6) 0.070(2) Uani 0.418(4) 1 D U . 2
F25B F 0.1625(7) 0.5744(4) 0.7951(4) 0.0390(16) Uani 0.418(4) 1 D U . 2
C1 C -0.0344(8) 0.5858(4) 0.7776(3) 0.039(3) Uani 0.418(4) 1 D U . 2
C2 C -0.1481(7) 0.5626(5) 0.8057(4) 0.049(2) Uani 0.418(4) 1 DG U . 2
C3 C -0.1738(6) 0.5072(5) 0.8764(4) 0.066(3) Uani 0.418(4) 1 DG U . 2
C4 C -0.0858(8) 0.4751(4) 0.9189(3) 0.055(2) Uani 0.418(4) 1 DG U . 2
C5 C 0.0279(7) 0.4983(4) 0.8908(4) 0.052(2) Uani 0.418(4) 1 DG U . 2
C6 C 0.0536(6) 0.5537(5) 0.8202(4) 0.042(2) Uani 0.418(4) 1 DG U . 2
C7 C -0.0029(4) 0.64766(18) 0.70397(17) 0.0300(9) Uani 1.000000 1 D U . .
H7aa H -0.0607(4) 0.68793(18) 0.68493(17) 0.0360(10) Uiso 0.582(4) 1 R . . 1
H7ab H 0.0619(4) 0.67141(18) 0.71453(17) 0.0360(10) Uiso 0.582(4) 1 R . . 1
H7bc H 0.0570(4) 0.67989(18) 0.70812(17) 0.0360(10) Uiso 0.418(4) 1 R . . 2
H7bd H -0.0719(4) 0.67986(18) 0.68994(17) 0.0360(10) Uiso 0.418(4) 1 R . . 2
F28C F -0.2776(8) 0.4766(6) 0.9098(6) 0.090(3) Uani 0.418(4) 1 D U . 2
F27C F -0.0998(9) 0.4188(5) 0.9915(5) 0.081(2) Uani 0.418(4) 1 D U . 2
F26C F 0.1182(8) 0.4674(4) 0.9334(4) 0.069(2) Uani 0.418(4) 1 D U . 2
O1 O -0.1192(5) 0.3654(4) 0.8215(4) 0.0519(15) Uani 0.650000 1 . U . -1
C10 C -0.3190(12) 0.3438(13) 0.8605(12) 0.064(4) Uani 0.650000 1 . U . -1
H10e H -0.3347(12) 0.3878(13) 0.8169(12) 0.096(5) Uiso 0.650000 1 R . . -1
H10f H -0.3142(12) 0.3602(13) 0.9024(12) 0.096(5) Uiso 0.650000 1 R . . -1
H10g H -0.3817(12) 0.3070(13) 0.8746(12) 0.096(5) Uiso 0.650000 1 R . . -1
C11 C -0.2090(9) 0.3141(5) 0.8427(6) 0.056(2) Uani 0.650000 1 . U . -1
H11 H -0.1975(9) 0.2632(5) 0.8450(6) 0.068(3) Uiso 0.650000 1 R . . -1
C12 C -0.0187(7) 0.3361(5) 0.7917(5) 0.0467(18) Uani 0.650000 1 . U . -1
H12 H -0.0122(7) 0.2869(5) 0.7890(5) 0.056(2) Uiso 0.650000 1 R . . -1
C13 C 0.0749(8) 0.3911(5) 0.7654(6) 0.058(2) Uani 0.650000 1 . U . -1
H13e H 0.1408(8) 0.3584(5) 0.7584(6) 0.087(3) Uiso 0.650000 1 R . . -1
H13f H 0.0672(8) 0.4320(5) 0.7177(6) 0.087(3) Uiso 0.650000 1 R . . -1
H13g H 0.0877(8) 0.4130(5) 0.8023(6) 0.087(3) Uiso 0.650000 1 R . . -1
C8 C -0.3026(16) 0.3488(18) 0.8561(17) 0.047(5) Uani 0.350000 1 D U . 1
H8a H -0.3364(16) 0.3137(18) 0.8383(17) 0.070(7) Uiso 0.350000 1 R . . 1
H8b H -0.3254(16) 0.3338(18) 0.9103(17) 0.070(7) Uiso 0.350000 1 R . . 1
H8c H -0.3305(16) 0.4004(18) 0.8311(17) 0.070(7) Uiso 0.350000 1 R . . 1
C9 C -0.1725(12) 0.3402(7) 0.8386(7) 0.039(3) Uani 0.350000 1 D U . 1
C14 C -0.1070(10) 0.3920(7) 0.7774(7) 0.037(3) Uani 0.350000 1 D U . 1
H14 H -0.1438(10) 0.4349(7) 0.7453(7) 0.044(3) Uiso 0.350000 1 R . . 1
C15 C 0.0107(11) 0.3821(7) 0.7627(7) 0.040(3) Uani 0.350000 1 D U . 1
H15 H 0.0537(11) 0.4175(7) 0.7198(7) 0.047(3) Uiso 0.350000 1 R . . 1
C16 C 0.0676(10) 0.3209(6) 0.8096(7) 0.041(3) Uani 0.350000 1 D U . 1
H16 H 0.1489(10) 0.3139(6) 0.7997(7) 0.049(3) Uiso 0.350000 1 R . . 1
C18 C 0.0016(10) 0.2711(6) 0.8708(7) 0.043(3) Uani 0.350000 1 D U . 1
H18 H 0.0389(10) 0.2290(6) 0.9037(7) 0.051(3) Uiso 0.350000 1 R . . 1
C19 C -0.1173(10) 0.2796(6) 0.8865(6) 0.040(3) Uani 0.350000 1 D U . 1
H19 H -0.1602(10) 0.2442(6) 0.9296(6) 0.048(3) Uiso 0.350000 1 R . . 1


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 2.211(3) 2_566 y
Co1 N1 2.211(3) . y
Co1 N10A 2.084(3) . y
Co1 N10A 2.084(3) 2_566 y
Co1 N20A 2.159(3) 2_566 y
Co1 N20A 2.159(3) . y
N1 C10A 1.496(4) . ?
N1 C20A 1.489(4) . ?
N1 C30A 1.486(5) . ?
F1 B1 1.395(5) . ?
B1 F2 1.396(5) . ?
B1 F3 1.386(5) . ?
B1 F4 1.390(5) . ?
Co2 N1B 2.246(3) 2_676 y
Co2 N1B 2.246(3) . y
Co2 N10B 2.125(3) 2_676 y
Co2 N10B 2.125(3) . y
Co2 N20B 2.106(3) 2_676 y
Co2 N20B 2.106(3) . y
B2 F6 1.405(5) . ?
B2 F5 1.377(5) . ?
B2 F8 1.382(5) . ?
B2 F7 1.391(5) . ?
N1B C10B 1.493(4) . ?
N1B C20B 1.488(4) . ?
N1B C30B 1.492(4) . ?
N10A N11A 1.318(4) . ?
N10A C11A 1.351(4) . ?
F10A C15A 1.343(4) . ?
C10A H10a 0.9900 . ?
C10A H10b 0.9900 . ?
C10A C11A 1.494(5) . ?
N11A N12A 1.328(4) . ?
N10B N11B 1.320(4) . ?
N10B C11B 1.355(4) . ?
F10B C19B 1.344(4) . ?
C10B H10c 0.9900 . ?
C10B H10d 0.9900 . ?
C10B C11B 1.490(5) . ?
F11A C16A 1.347(5) . ?
C11A C12A 1.368(5) . ?
N12A C12A 1.353(4) . ?
N12A C13A 1.477(4) . ?
N11B N12B 1.335(4) . ?
F11B C18B 1.344(4) . ?
C11B C12B 1.370(5) . ?
F12A C17A 1.338(5) . ?
C12A H12A 0.9500 . ?
N20A N21A 1.322(4) . ?
N20A C21A 1.354(4) . ?
C206 H206 0.9500 . ?
C206 C205 1.426(8) . ?
C206 C201 1.376(8) . ?
C205 H205 0.9500 . ?
C205 C204 1.333(8) . ?
C204 H204 0.9500 . ?
C204 C203 1.340(8) . ?
C203 H203 0.9500 . ?
C203 C202 1.403(9) . ?
C202 H202 0.9500 . ?
C202 C201 1.346(8) . ?
C201 C200 1.522(9) . ?
C200 H20e 0.9800 . ?
C200 H20f 0.9800 . ?
C200 H20g 0.9800 . ?
C19B C18B 1.381(5) . ?
C19B C14B 1.384(5) . ?
C20A H20a 0.9900 . ?
C20A H20b 0.9900 . ?
C20A C21A 1.491(5) . ?
C19A C18A 1.382(6) . ?
C19A C14A 1.383(5) . ?
C19A F14A 1.337(4) . ?
C18B C17B 1.375(6) . ?
C18A C17A 1.363(7) . ?
C18A F13A 1.343(5) . ?
C17B C16B 1.369(6) . ?
C17B F12B 1.339(4) . ?
C17A C16A 1.362(7) . ?
C16B C15B 1.378(5) . ?
C16B F13B 1.334(4) . ?
C16A C15A 1.383(6) . ?
C15B C14B 1.384(5) . ?
C15B F14B 1.346(4) . ?
C15A C14A 1.386(5) . ?
C14B C13B 1.506(5) . ?
C14A C13A 1.503(5) . ?
C13B H13c 0.9900 . ?
C13B H13d 0.9900 . ?
C13B N12B 1.470(4) . ?
C13A H13a 0.9900 . ?
C13A H13b 0.9900 . ?
N12B C12B 1.342(4) . ?
C12B H12B 0.9500 . ?
N21A N22A 1.338(4) . ?
N20B N21B 1.317(4) . ?
N20B C21B 1.363(4) . ?
F20B C25B 1.342(5) . ?
C20B H20c 0.9900 . ?
C20B H20d 0.9900 . ?
C20B C21B 1.497(5) . ?
C21A C22A 1.364(5) . ?
N22A C22A 1.346(5) . ?
N22A C7 1.471(4) . ?
N21B N22B 1.335(4) . ?
F21B C26B 1.341(5) . ?
C21B C22B 1.362(5) . ?
C22A H22A 0.9500 . ?
N30A N31A 1.299(4) . ?
N30A C31A 1.370(5) . ?
C29B C28B 1.365(6) . ?
C29B C24B 1.383(5) . ?
C29B F24B 1.341(5) . ?
F30A C35A 1.351(5) . ?
C30A H30a 0.9900 . ?
C30A H30b 0.9900 . ?
C30A C31A 1.495(5) . ?
F29A C29A 1.310(6) . ?
C28B C27B 1.375(7) . ?
C28B F23B 1.347(5) . ?
C27B C26B 1.369(7) . ?
C27B F22B 1.344(5) . ?
C26B C25B 1.384(6) . ?
C25B C24B 1.374(5) . ?
F25A C25A 1.330(7) . ?
C24B C23B 1.496(5) . ?
C24A C29A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A C7 1.4791(19) . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A F28B 1.319(7) . ?
C27A C26A 1.3900 . ?
C27A F27B 1.286(6) . ?
C26A C25A 1.3900 . ?
C26A F26B 1.299(7) . ?
C23B H23a 0.9900 . ?
C23B H23b 0.9900 . ?
C23B N22B 1.471(4) . ?
N22B C22B 1.349(4) . ?
C22B H22B 0.9500 . ?
N31A N32A 1.347(4) . ?
N30B N31B 1.308(4) . ?
N30B C31B 1.363(4) . ?
F30B C35B 1.342(6) . ?
C30B H30c 0.9900 . ?
C30B H30d 0.9900 . ?
C30B C31B 1.493(5) . ?
F31A C36A 1.380(8) . ?
C31A C32A 1.356(5) . ?
N32A C33A 1.458(5) . ?
N32A C32A 1.344(5) . ?
N31B N32B 1.349(4) . ?
F31B C36B 1.334(5) . ?
C31B C32B 1.361(5) . ?
F32A C37A 1.336(6) . ?
C33A H33a 0.9900 . ?
C33A H33b 0.9900 . ?
C33A C34A 1.502(6) . ?
N32B C32B 1.347(4) . ?
N32B C33B 1.465(5) . ?
F32B C37B 1.331(7) . ?
C32B H32B 0.9500 . ?
F33A C38A 1.346(5) . ?
C34A C35A 1.365(6) . ?
C34A C39A 1.380(6) . ?
C33B H33c 0.9900 . ?
C33B H33d 0.9900 . ?
C33B C34B 1.510(6) . ?
F33B C38B 1.340(6) . ?
F34A C39A 1.338(5) . ?
C35A C36A 1.367(8) . ?
C34B C35B 1.385(6) . ?
C34B C39B 1.374(7) . ?
F34B C39B 1.346(5) . ?
C36A C37A 1.370(7) . ?
C36A F20 1.415(16) . ?
C35B C36B 1.372(8) . ?
C37A C38A 1.359(7) . ?
C36B C37B 1.377(8) . ?
C38A C39A 1.362(7) . ?
C37B C38B 1.389(7) . ?
C39B C38B 1.365(8) . ?
C32A H32A 0.9500 . ?
F29B C2 1.224(11) . ?
F25B C6 1.320(9) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.4893(19) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 F28C 1.343(10) . ?
C4 C5 1.3900 . ?
C4 F27C 1.414(9) . ?
C5 C6 1.3900 . ?
C5 F26C 1.408(10) . ?
C7 H7aa 0.9900 . ?
C7 H7ab 0.9900 . ?
C7 H7bc 0.9900 . ?
C7 H7bd 0.9900 . ?
O1 C11 1.387(10) . ?
O1 C12 1.398(9) . ?
C10 H10e 0.9797 . ?
C10 H10f 0.9804 . ?
C10 H10g 0.9801 . ?
C10 C11 1.413(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.460(11) . ?
C13 H13e 0.9799 . ?
C13 H13f 0.9796 . ?
C13 H13g 0.9801 . ?
C8 H8a 0.9799 . ?
C8 H8b 0.9801 . ?
C8 H8c 0.9801 . ?
C8 C9 1.517(16) . ?
C9 C14 1.386(12) . ?
C9 C19 1.383(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(12) . ?
C16 H16 0.9500 . ?
C16 C18 1.373(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(11) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 2_566 . y
N10A Co1 N1 100.35(11) . 2_566 y
N10A Co1 N1 100.35(11) 2_566 . y
N10A Co1 N1 79.65(11) . . y
N10A Co1 N1 79.65(11) 2_566 2_566 y
N10A Co1 N10A 180.0 2_566 . y
N20A Co1 N1 103.30(11) . 2_566 y
N20A Co1 N1 103.30(11) 2_566 . y
N20A Co1 N1 76.70(11) . . y
N20A Co1 N1 76.70(11) 2_566 2_566 y
N20A Co1 N10A 94.51(11) . . y
N20A Co1 N10A 85.49(11) . 2_566 y
N20A Co1 N10A 85.49(11) 2_566 . y
N20A Co1 N10A 94.51(11) 2_566 2_566 y
N20A Co1 N20A 180.0 2_566 . y
C10A N1 Co1 110.2(2) . . ?
C20A N1 Co1 107.9(2) . . ?
C20A N1 C10A 109.8(3) . . ?
C30A N1 Co1 105.9(2) . . ?
C30A N1 C10A 112.1(3) . . ?
C30A N1 C20A 110.7(3) . . ?
F2 B1 F1 108.3(3) . . ?
F3 B1 F1 109.7(3) . . ?
F3 B1 F2 110.0(3) . . ?
F4 B1 F1 110.4(3) . . ?
F4 B1 F2 108.9(3) . . ?
F4 B1 F3 109.6(3) . . ?
N1B Co2 N1B 180.0 2_676 . y
N10B Co2 N1B 78.75(10) . . y
N10B Co2 N1B 78.75(10) 2_676 2_676 y
N10B Co2 N1B 101.25(10) . 2_676 y
N10B Co2 N1B 101.25(10) 2_676 . y
N10B Co2 N10B 180.0 2_676 . y
N20B Co2 N1B 103.57(10) . 2_676 y
N20B Co2 N1B 76.43(10) 2_676 2_676 y
N20B Co2 N1B 76.43(10) . . y
N20B Co2 N1B 103.57(10) 2_676 . y
N20B Co2 N10B 94.75(10) . . y
N20B Co2 N10B 85.25(10) . 2_676 y
N20B Co2 N10B 85.25(10) 2_676 . y
N20B Co2 N10B 94.75(10) 2_676 2_676 y
N20B Co2 N20B 180.0 2_676 . y
F5 B2 F6 110.2(4) . . ?
F8 B2 F6 108.9(3) . . ?
F8 B2 F5 109.8(3) . . ?
F7 B2 F6 108.4(3) . . ?
F7 B2 F5 109.6(3) . . ?
F7 B2 F8 109.9(4) . . ?
C10B N1B Co2 109.65(19) . . ?
C20B N1B Co2 105.72(19) . . ?
C20B N1B C10B 109.8(3) . . ?
C30B N1B Co2 108.72(19) . . ?
C30B N1B C10B 111.5(3) . . ?
C30B N1B C20B 111.3(2) . . ?
N11A N10A Co1 130.0(2) . . ?
C11A N10A Co1 114.8(2) . . ?
C11A N10A N11A 110.7(3) . . ?
H10a C10A N1 109.60(18) . . ?
H10b C10A N1 109.60(18) . . ?
H10b C10A H10a 108.1 . . ?
C11A C10A N1 110.3(3) . . ?
C11A C10A H10a 109.60(19) . . ?
C11A C10A H10b 109.6(2) . . ?
N12A N11A N10A 105.8(3) . . ?
N11B N10B Co2 133.2(2) . . ?
C11B N10B Co2 114.4(2) . . ?
C11B N10B N11B 110.1(3) . . ?
H10c C10B N1B 109.61(17) . . ?
H10d C10B N1B 109.61(17) . . ?
H10d C10B H10c 108.1 . . ?
C11B C10B N1B 110.3(3) . . ?
C11B C10B H10c 109.61(18) . . ?
C11B C10B H10d 109.61(18) . . ?
C10A C11A N10A 119.0(3) . . ?
C12A C11A N10A 107.0(3) . . ?
C12A C11A C10A 134.0(3) . . ?
C12A N12A N11A 111.6(3) . . ?
C13A N12A N11A 119.0(3) . . ?
C13A N12A C12A 129.2(3) . . ?
N12B N11B N10B 105.9(3) . . ?
C10B C11B N10B 120.0(3) . . ?
C12B C11B N10B 107.3(3) . . ?
C12B C11B C10B 132.6(3) . . ?
N12A C12A C11A 104.9(3) . . ?
H12A C12A C11A 127.5(2) . . ?
H12A C12A N12A 127.54(19) . . ?
N21A N20A Co1 136.3(2) . . ?
C21A N20A Co1 113.5(2) . . ?
C21A N20A N21A 110.2(3) . . ?
C205 C206 H206 119.5(4) . . ?
C201 C206 H206 119.5(4) . . ?
C201 C206 C205 121.0(6) . . ?
H205 C205 C206 122.0(4) . . ?
C204 C205 C206 116.0(6) . . ?
C204 C205 H205 122.0(4) . . ?
H204 C204 C205 118.3(4) . . ?
C203 C204 C205 123.4(6) . . ?
C203 C204 H204 118.3(4) . . ?
H203 C203 C204 119.5(4) . . ?
C202 C203 C204 121.0(6) . . ?
C202 C203 H203 119.5(4) . . ?
H202 C202 C203 121.1(4) . . ?
C201 C202 C203 117.7(6) . . ?
C201 C202 H202 121.1(4) . . ?
C202 C201 C206 120.7(6) . . ?
C200 C201 C206 121.5(6) . . ?
C200 C201 C202 117.8(6) . . ?
H20e C200 C201 109.5 . . ?
H20f C200 C201 109.5 . . ?
H20f C200 H20e 109.5 . . ?
H20g C200 C201 109.5 . . ?
H20g C200 H20e 109.5 . . ?
H20g C200 H20f 109.5 . . ?
C18B C19B F10B 117.9(3) . . ?
C14B C19B F10B 120.2(3) . . ?
C14B C19B C18B 121.9(4) . . ?
H20a C20A N1 110.07(18) . . ?
H20b C20A N1 110.07(19) . . ?
H20b C20A H20a 108.4 . . ?
C21A C20A N1 108.1(3) . . ?
C21A C20A H20a 110.1(2) . . ?
C21A C20A H20b 110.1(2) . . ?
C14A C19A C18A 122.2(4) . . ?
F14A C19A C18A 118.2(4) . . ?
F14A C19A C14A 119.6(3) . . ?
C19B C18B F11B 120.1(4) . . ?
C17B C18B F11B 120.0(4) . . ?
C17B C18B C19B 119.8(4) . . ?
C17A C18A C19A 120.1(4) . . ?
F13A C18A C19A 120.2(4) . . ?
F13A C18A C17A 119.6(4) . . ?
C16B C17B C18B 119.8(4) . . ?
F12B C17B C18B 119.8(4) . . ?
F12B C17B C16B 120.4(4) . . ?
C18A C17A F12A 120.0(4) . . ?
C16A C17A F12A 120.5(4) . . ?
C16A C17A C18A 119.5(4) . . ?
C15B C16B C17B 119.5(4) . . ?
F13B C16B C17B 120.4(4) . . ?
F13B C16B C15B 120.1(4) . . ?
C17A C16A F11A 119.8(4) . . ?
C15A C16A F11A 120.2(4) . . ?
C15A C16A C17A 120.1(4) . . ?
C14B C15B C16B 122.5(3) . . ?
F14B C15B C16B 118.9(3) . . ?
F14B C15B C14B 118.6(3) . . ?
C16A C15A F10A 118.2(3) . . ?
C14A C15A F10A 119.6(3) . . ?
C14A C15A C16A 122.2(4) . . ?
C15B C14B C19B 116.4(3) . . ?
C13B C14B C19B 122.1(3) . . ?
C13B C14B C15B 121.5(3) . . ?
C15A C14A C19A 115.9(3) . . ?
C13A C14A C19A 122.9(3) . . ?
C13A C14A C15A 121.0(3) . . ?
H13c C13B C14B 109.33(18) . . ?
H13d C13B C14B 109.33(19) . . ?
H13d C13B H13c 108.0 . . ?
N12B C13B C14B 111.5(3) . . ?
N12B C13B H13c 109.33(18) . . ?
N12B C13B H13d 109.33(17) . . ?
C14A C13A N12A 113.3(3) . . ?
H13a C13A N12A 108.91(18) . . ?
H13a C13A C14A 108.9(2) . . ?
H13b C13A N12A 108.91(18) . . ?
H13b C13A C14A 108.91(19) . . ?
H13b C13A H13a 107.7 . . ?
C13B N12B N11B 120.0(3) . . ?
C12B N12B N11B 111.8(3) . . ?
C12B N12B C13B 128.2(3) . . ?
N12B C12B C11B 104.9(3) . . ?
H12B C12B C11B 127.5(2) . . ?
H12B C12B N12B 127.55(18) . . ?
N22A N21A N20A 105.1(3) . . ?
N21B N20B Co2 134.7(2) . . ?
C21B N20B Co2 114.4(2) . . ?
C21B N20B N21B 110.4(3) . . ?
H20c C20B N1B 110.12(17) . . ?
H20d C20B N1B 110.12(17) . . ?
H20d C20B H20c 108.4 . . ?
C21B C20B N1B 107.9(3) . . ?
C21B C20B H20c 110.12(18) . . ?
C21B C20B H20d 110.12(18) . . ?
C20A C21A N20A 119.3(3) . . ?
C22A C21A N20A 108.0(3) . . ?
C22A C21A C20A 132.4(3) . . ?
C22A N22A N21A 112.6(3) . . ?
C7 N22A N21A 119.2(3) . . ?
C7 N22A C22A 127.8(3) . . ?
N22B N21B N20B 105.5(3) . . ?
C20B C21B N20B 118.6(3) . . ?
C22B C21B N20B 107.2(3) . . ?
C22B C21B C20B 134.1(3) . . ?
N22A C22A C21A 104.2(3) . . ?
H22A C22A C21A 127.9(2) . . ?
H22A C22A N22A 127.9(2) . . ?
C31A N30A N31A 108.6(3) . . ?
C24B C29B C28B 122.1(4) . . ?
F24B C29B C28B 118.1(4) . . ?
F24B C29B C24B 119.9(3) . . ?
H30a C30A N1 108.35(17) . . ?
H30b C30A N1 108.35(18) . . ?
H30b C30A H30a 107.4 . . ?
C31A C30A N1 115.7(3) . . ?
C31A C30A H30a 108.35(19) . . ?
C31A C30A H30b 108.4(2) . . ?
C27B C28B C29B 119.7(4) . . ?
F23B C28B C29B 120.5(4) . . ?
F23B C28B C27B 119.8(4) . . ?
C26B C27B C28B 120.0(4) . . ?
F22B C27B C28B 120.0(4) . . ?
F22B C27B C26B 120.0(4) . . ?
C27B C26B F21B 120.2(4) . . ?
C25B C26B F21B 120.6(4) . . ?
C25B C26B C27B 119.2(4) . . ?
C26B C25B F20B 118.3(4) . . ?
C24B C25B F20B 119.6(3) . . ?
C24B C25B C26B 122.0(4) . . ?
C25B C24B C29B 117.0(3) . . ?
C23B C24B C29B 121.2(3) . . ?
C23B C24B C25B 121.6(4) . . ?
C25A C24A C29A 120.0 . . ?
C7 C24A C29A 117.7 . . ?
C7 C24A C25A 122.2 . . ?
C24A C29A F29A 121.2(4) . . ?
C28A C29A F29A 118.8(4) . . ?
C28A C29A C24A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
F28B C28A C29A 119.6(5) . . ?
F28B C28A C27A 120.4(5) . . ?
C26A C27A C28A 120.0 . . ?
F27B C27A C28A 119.6(6) . . ?
F27B C27A C26A 120.4(6) . . ?
C25A C26A C27A 120.0 . . ?
F26B C26A C27A 121.8(5) . . ?
F26B C26A C25A 118.2(5) . . ?
C24A C25A F25A 119.4(5) . . ?
C26A C25A F25A 120.6(5) . . ?
C26A C25A C24A 120.0 . . ?
H23a C23B C24B 109.2(2) . . ?
H23b C23B C24B 109.2(2) . . ?
H23b C23B H23a 107.9 . . ?
N22B C23B C24B 112.2(3) . . ?
N22B C23B H23a 109.2(2) . . ?
N22B C23B H23b 109.17(19) . . ?
C23B N22B N21B 119.4(3) . . ?
C22B N22B N21B 112.0(3) . . ?
C22B N22B C23B 128.1(3) . . ?
N22B C22B C21B 104.9(3) . . ?
H22B C22B C21B 127.5(2) . . ?
H22B C22B N22B 127.55(19) . . ?
N32A N31A N30A 107.3(3) . . ?
C31B N30B N31B 109.1(3) . . ?
H30c C30B N1B 108.25(17) . . ?
H30d C30B N1B 108.25(16) . . ?
H30d C30B H30c 107.4 . . ?
C31B C30B N1B 116.1(3) . . ?
C31B C30B H30c 108.25(19) . . ?
C31B C30B H30d 108.25(18) . . ?
C30A C31A N30A 122.2(3) . . ?
C32A C31A N30A 108.5(3) . . ?
C32A C31A C30A 129.3(3) . . ?
C33A N32A N31A 120.3(3) . . ?
C32A N32A N31A 110.8(3) . . ?
C32A N32A C33A 128.6(3) . . ?
N32B N31B N30B 106.9(3) . . ?
C30B C31B N30B 121.8(3) . . ?
C32B C31B N30B 108.4(3) . . ?
C32B C31B C30B 129.8(3) . . ?
H33a C33A N32A 109.4(2) . . ?
H33b C33A N32A 109.4(2) . . ?
H33b C33A H33a 108.0 . . ?
C34A C33A N32A 111.0(3) . . ?
C34A C33A H33a 109.4(2) . . ?
C34A C33A H33b 109.4(2) . . ?
C32B N32B N31B 110.9(3) . . ?
C33B N32B N31B 119.5(3) . . ?
C33B N32B C32B 129.4(3) . . ?
N32B C32B C31B 104.8(3) . . ?
H32B C32B C31B 127.6(2) . . ?
H32B C32B N32B 127.62(19) . . ?
C35A C34A C33A 121.6(4) . . ?
C39A C34A C33A 122.7(4) . . ?
C39A C34A C35A 115.7(4) . . ?
H33c C33B N32B 109.5(2) . . ?
H33d C33B N32B 109.5(2) . . ?
H33d C33B H33c 108.1 . . ?
C34B C33B N32B 110.7(4) . . ?
C34B C33B H33c 109.5(2) . . ?
C34B C33B H33d 109.5(2) . . ?
C34A C35A F30A 119.3(5) . . ?
C36A C35A F30A 117.9(4) . . ?
C36A C35A C34A 122.8(4) . . ?
C35B C34B C33B 122.0(4) . . ?
C39B C34B C33B 121.8(4) . . ?
C39B C34B C35B 116.2(5) . . ?
C35A C36A F31A 123.9(5) . . ?
C37A C36A F31A 115.5(6) . . ?
C37A C36A C35A 119.6(5) . . ?
F20 C36A F31A 37.7(6) . . ?
F20 C36A C35A 110.0(9) . . ?
F20 C36A C37A 123.8(9) . . ?
C34B C35B F30B 119.1(5) . . ?
C36B C35B F30B 118.0(4) . . ?
C36B C35B C34B 122.9(5) . . ?
C36A C37A F32A 120.5(5) . . ?
C38A C37A F32A 120.0(5) . . ?
C38A C37A C36A 119.5(5) . . ?
C35B C36B F31B 120.7(5) . . ?
C37B C36B F31B 120.1(5) . . ?
C37B C36B C35B 119.2(4) . . ?
C37A C38A F33A 119.8(5) . . ?
C39A C38A F33A 120.7(4) . . ?
C39A C38A C37A 119.5(4) . . ?
C36B C37B F32B 119.3(5) . . ?
C38B C37B F32B 121.5(5) . . ?
C38B C37B C36B 119.2(5) . . ?
F34A C39A C34A 119.2(4) . . ?
C38A C39A C34A 123.0(4) . . ?
C38A C39A F34A 117.8(4) . . ?
F34B C39B C34B 119.0(5) . . ?
C38B C39B C34B 122.8(4) . . ?
C38B C39B F34B 118.2(4) . . ?
C37B C38B F33B 118.9(5) . . ?
C39B C38B F33B 121.4(4) . . ?
C39B C38B C37B 119.7(5) . . ?
N32A C32A C31A 104.7(3) . . ?
H32A C32A C31A 127.6(2) . . ?
H32A C32A N32A 127.6(2) . . ?
C6 C1 C2 120.0 . . ?
C7 C1 C2 122.2 . . ?
C7 C1 C6 117.7 . . ?
C1 C2 F29B 129.5(7) . . ?
C3 C2 F29B 110.5(7) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
F28C C3 C2 127.1(8) . . ?
F28C C3 C4 112.8(8) . . ?
C5 C4 C3 120.0 . . ?
F27C C4 C3 125.8(7) . . ?
F27C C4 C5 114.2(7) . . ?
C6 C5 C4 120.0 . . ?
F26C C5 C4 121.0(6) . . ?
F26C C5 C6 119.0(6) . . ?
C1 C6 F25B 121.6(6) . . ?
C5 C6 F25B 118.4(6) . . ?
C5 C6 C1 120.0 . . ?
C24A C7 N22A 113.8(4) . . ?
C1 C7 N22A 111.1(5) . . ?
C1 C7 C24A 10.8(5) . . ?
H7aa C7 N22A 108.8(2) . . ?
H7aa C7 C24A 108.8(3) . . ?
H7aa C7 C1 119.0(4) . . ?
H7ab C7 N22A 108.8(2) . . ?
H7ab C7 C24A 108.8(3) . . ?
H7ab C7 C1 100.8(4) . . ?
H7ab C7 H7aa 107.7 . . ?
H7bc C7 N22A 109.41(19) . . ?
H7bc C7 C24A 116.5(3) . . ?
H7bc C7 C1 109.4(4) . . ?
H7bc C7 H7aa 98.2 . . ?
H7bc C7 H7ab 10.2 . . ?
H7bd C7 N22A 109.4(2) . . ?
H7bd C7 C24A 98.9(3) . . ?
H7bd C7 C1 109.4(4) . . ?
H7bd C7 H7aa 11.3 . . ?
H7bd C7 H7ab 117.0 . . ?
H7bd C7 H7bc 108.0 . . ?
C12 O1 C11 110.4(6) . . ?
H10f C10 H10e 109.5 . . ?
H10g C10 H10e 109.5 . . ?
H10g C10 H10f 109.5 . . ?
C11 C10 H10e 108.0 . . ?
C11 C10 H10f 106.8 . . ?
C11 C10 H10g 113.5 . . ?
C10 C11 O1 114.5(11) . . ?
H11 C11 O1 122.7(5) . . ?
H11 C11 C10 122.7(9) . . ?
H12 C12 O1 124.5(4) . . ?
C13 C12 O1 111.1(7) . . ?
C13 C12 H12 124.5(5) . . ?
H13e C13 C12 100.3 . . ?
H13f C13 C12 114.0 . . ?
H13f C13 H13e 109.5 . . ?
H13g C13 C12 113.8 . . ?
H13g C13 H13e 109.4 . . ?
H13g C13 H13f 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C9 C8 H8a 105.6 . . ?
C9 C8 H8b 109.8 . . ?
C9 C8 H8c 113.0 . . ?
C14 C9 C8 122.3(14) . . ?
C19 C9 C8 118.7(15) . . ?
C19 C9 C14 119.0(12) . . ?
H14 C14 C9 119.6(7) . . ?
C15 C14 C9 120.7(12) . . ?
C15 C14 H14 119.6(7) . . ?
H15 C15 C14 119.5(7) . . ?
C16 C15 C14 121.1(12) . . ?
C16 C15 H15 119.5(7) . . ?
H16 C16 C15 121.3(7) . . ?
C18 C16 C15 117.3(11) . . ?
C18 C16 H16 121.3(6) . . ?
H18 C18 C16 118.6(6) . . ?
C19 C18 C16 122.7(10) . . ?
C19 C18 H18 118.6(6) . . ?
C18 C19 C9 119.1(11) . . ?
H19 C19 C9 120.5(8) . . ?
H19 C19 C18 120.5(6) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C9 C14 C18 C19 1 1 1 1 0.0000 0.1000 0.0679
C14 C18 C19 C8 1 1 1 1 0.0000 0.1000 -0.0883
C15 C9 C14 C18 1 1 1 1 0.0000 0.1000 0.0989
C18 C19 C8 C16 1 1 1 1 0.0000 0.1000 0.0291

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C8 C9 1 1.5100 0.0200 -0.0069
C8 C14 1 2.5200 0.0400 -0.0232
C8 C19 1 2.5200 0.0400 0.0249
C9 C14 1 1.3900 0.0200 0.0038
C9 C15 1 2.4200 0.0400 0.0194
C9 C18 1 2.4100 0.0400 0.0222
C9 C19 1 1.3900 0.0200 0.0072
C14 C15 1 1.3800 0.0200 0.0047
C14 C16 1 2.3900 0.0400 -0.0180
C15 C16 1 1.3900 0.0200 -0.0004
C15 C18 1 2.4000 0.0400 0.0402
C16 C18 1 1.3800 0.0200 0.0073
C16 C19 1 2.4000 0.0400 -0.0226
C18 C19 1 1.3800 0.0200 -0.0076

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N22A C24A 1 25
N22A C1 1 25
F29A C24A 1 27
F29A C29A 1 2
F29A C28A 1 28
F25A C24A 1 29
F25A C26A 1 30
F25A C25A 1 4
C24A C29A 1 6
C24A C28A 1 31
C24A C26A 1 11
C24A C25A 1 7
C29A C28A 1 8
C29A C27A 1 20
C29A C25A 1 13
C29A F28B 1 3
C28A C27A 1 10
C28A C26A 1 14
C28A F28B 1 12
C28A F27B 1 21
C27A C26A 1 15
C27A C25A 1 22
C27A F28B 1 1
C27A F27B 1 17
C27A F26B 1 23
C26A C25A 1 18
C26A F27B 1 24
C26A F26B 1 19
C25A F26B 1 26
F29B C1 1 27
F29B C2 1 2
F29B C3 1 28
F25B C1 1 29
F25B C5 1 30
F25B C6 1 4
C1 C2 1 6
C1 C3 1 31
C1 C5 1 11
C1 C6 1 7
C2 C3 1 8
C2 C4 1 20
C2 C6 1 13
C2 F28C 1 3
C3 C4 1 10
C3 C5 1 14
C3 F28C 1 12
C3 F27C 1 21
C4 C5 1 15
C4 C6 1 22
C4 F28C 1 1
C4 F27C 1 17
C4 F26C 1 23
C5 C6 1 18
C5 F27C 1 24
C5 F26C 1 19
C6 F26C 1 26
C7 C24A 1 32
C7 C1 1 32
C8 C14 1 9
C8 C19 1 9
C9 C14 1 16
C9 C15 1 5
C9 C18 1 5
C14 C15 1 16
C14 C16 1 5
C14 C19 1 5
C15 C16 1 16
C15 C18 1 5
C16 C18 1 16
C18 C19 1 16
C19 C9 1 16
C19 C16 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 2.3140 0.0375 0.0375
2 0.0200 1.2670 0.0428 0.0428
3 0.0400 2.3942 0.0529 0.0529
4 0.0200 1.3254 0.0050 0.0050
5 0.0400 2.3942 0.0197 0.0344
6 0.0200 1.3900 0.0000 0.0000
7 0.0200 1.3900 0.0000 0.0000
8 0.0200 1.3900 0.0000 0.0000
9 0.0400 2.5191 0.0241 0.0241
10 0.0200 1.3900 0.0000 0.0000
11 0.0400 2.4076 0.0000 0.0000
12 0.0200 1.3310 0.0118 0.0118
13 0.0400 2.4076 0.0000 0.0000
14 0.0400 2.4076 0.0000 0.0000
15 0.0200 1.3900 0.0000 0.0000
16 0.0200 1.3825 0.0065 0.0098
17 0.0200 1.3501 0.0641 0.0641
18 0.0200 1.3900 0.0000 0.0000
19 0.0200 1.3532 0.0546 0.0546
20 0.0400 2.4076 0.0000 0.0000
21 0.0400 2.4053 0.0915 0.0915
22 0.0400 2.4076 0.0000 0.0000
23 0.0400 2.3923 0.0427 0.0427
24 0.0400 2.3381 0.0159 0.0159
25 0.0400 2.4566 0.0149 0.0149
26 0.0400 2.3592 0.0516 0.0516
27 0.0400 2.3590 0.0063 0.0063
28 0.0400 2.2370 0.0869 0.0869
29 0.0400 2.3571 0.0085 0.0085
30 0.0400 2.3463 0.0173 0.0173
31 0.0400 2.4076 0.0000 0.0000
32 0.0010 1.4842 0.0051 0.0051

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C206 C205 0.001000 -0.000846 -0.001004 -0.001884
C206 C204 0.001000 0.000027 0.002567 0.003669
C206 C202 0.001000 0.004109 0.004675 -0.000880
C206 C201 0.001000 -0.000754 0.000571 0.001266
C206 C200 0.001000 -0.008539 0.007974 -0.005206
C205 C204 0.001000 -0.001286 -0.003054 0.000050
C205 C203 0.001000 0.006114 0.001840 -0.002372
C205 C201 0.001000 -0.002115 0.001385 -0.001207
C204 C203 0.001000 -0.000096 0.000121 0.000199
C204 C202 0.001000 0.000432 -0.001122 -0.001694
C203 C202 0.001000 0.001669 -0.001711 -0.000415
C203 C201 0.001000 0.000798 -0.003515 -0.003571
C202 C201 0.001000 0.000037 -0.000012 0.001054
C202 C200 0.001000 0.008683 -0.011120 -0.006706
C201 C200 0.001000 0.000450 0.000523 0.001522
F29A C24A 0.001000 -0.002384 -0.010470 -0.004578
F29A C29A 0.001000 -0.002465 -0.002663 -0.000249
F29A C28A 0.001000 -0.005089 -0.003831 -0.004821
F25A C24A 0.001000 -0.002989 0.010181 0.000333
F25A C26A 0.001000 0.012459 0.005668 -0.002414
F25A C25A 0.001000 0.002547 0.002920 -0.000054
C24A C29A 0.001000 -0.000193 -0.000238 -0.001179
C24A C28A 0.001000 0.006373 0.004416 -0.005734
C24A C26A 0.001000 -0.003037 -0.002431 -0.004757
C24A C25A 0.001000 -0.000626 -0.001083 0.000685
C29A C28A 0.001000 -0.000685 -0.000285 0.002905
C29A C27A 0.001000 -0.004489 -0.004270 -0.002585
C29A C25A 0.001000 -0.001244 -0.010125 -0.001904
C29A F28B 0.001000 0.002580 0.001320 -0.004915
C28A C27A 0.001000 -0.001564 -0.003297 0.002094
C28A C26A 0.001000 -0.001217 -0.012562 -0.003013
C28A F28B 0.001000 0.001532 0.001737 0.000804
C28A F27B 0.001000 -0.008501 -0.007420 -0.006715
C27A C26A 0.001000 0.001331 -0.001599 -0.001503
C27A C25A 0.001000 0.008711 -0.005519 0.003980
C27A F28B 0.001000 -0.000475 0.018222 -0.001562
C27A F27B 0.001000 0.001008 -0.000262 0.001190
C27A F26B 0.001000 -0.000519 -0.019451 -0.008133
C26A C25A 0.001000 0.001468 -0.000983 -0.002323
C26A F27B 0.001000 0.012923 0.007901 -0.007287
C26A F26B 0.001000 -0.001683 -0.003191 0.001274
C25A F26B 0.001000 0.001514 0.001997 -0.006829
F29B C1 0.001000 0.002640 -0.005999 0.004255
F29B C2 0.001000 -0.000572 -0.001583 0.000338
F29B C3 0.001000 -0.010211 -0.010856 0.000816
F25B C1 0.001000 0.001858 0.011705 -0.007998
F25B C5 0.001000 -0.000786 -0.001715 -0.012259
F25B C6 0.001000 0.000316 0.000647 -0.000743
C1 C2 0.001000 0.000749 0.000798 0.001596
C1 C3 0.001000 -0.000081 -0.001954 -0.007014
C1 C5 0.001000 -0.007560 -0.010805 -0.002676
C1 C6 0.001000 0.000028 -0.001080 -0.000746
C1 C7 0.001000 -0.001342 0.002089 -0.000465
C2 C3 0.001000 -0.000348 -0.000220 0.001370
C2 C4 0.001000 -0.007799 -0.009518 -0.000793
C2 C6 0.001000 0.001384 -0.009894 0.004897
C2 C7 0.001000 0.000127 0.001668 0.006568
C2 F28C 0.001000 -0.000095 -0.004565 -0.007472
C3 C4 0.001000 -0.001139 -0.003195 -0.000465
C3 C5 0.001000 0.001641 -0.010409 0.001201
C3 F28C 0.001000 -0.000991 -0.000962 0.001087
C3 F27C 0.001000 -0.012781 -0.016429 -0.005344
C4 C5 0.001000 -0.000169 -0.000438 -0.002313
C4 C6 0.001000 0.000989 -0.000365 0.007491
C4 F28C 0.001000 -0.000697 0.011852 -0.003027
C4 F27C 0.001000 -0.000904 -0.000926 0.001109
C4 F26C 0.001000 0.001007 -0.017389 -0.002700
C5 C6 0.001000 0.000037 -0.000201 -0.002270
C5 F27C 0.001000 0.006177 0.004544 -0.014232
C5 F26C 0.001000 -0.001126 -0.002918 -0.000797
C6 C7 0.001000 -0.007652 0.012461 0.006408
C6 F26C 0.001000 -0.002757 -0.007101 -0.005244

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1 C11 0.0100
O1 C12 0.0100
C10 C11 0.0100
C12 C13 0.0100
C8 C9 0.0100
C8 C9 0.0400
C9 C14 0.0400
C9 C14 0.0100
C9 C19 0.0100
C9 C19 0.0400
C14 C15 0.0400
C14 C15 0.0100
C15 C16 0.0100
C15 C16 0.0400
C16 C18 0.0400
C16 C18 0.0100
C18 C19 0.0400
C18 C19 0.0100

