# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2377592'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H56 B F24 Fe N2'
_chemical_formula_sum            'C66 H56 B F24 Fe N2'
_chemical_formula_weight         1399.78

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.028(3)
_cell_length_b                   19.334(4)
_cell_length_c                   25.637(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.28(3)
_cell_angle_gamma                90
_cell_volume                     6333(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            35364
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12430
_reflns_number_gt                6096
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0724P)²] 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         12430
_refine_ls_number_parameters     881
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.937
_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
Fe1 Fe 0.95688(4) 0.20301(3) 0.38294(2) 0.04432(18) Uani 1 1 d . . . . .
F10 F 0.83848(16) 0.40224(12) 0.15518(8) 0.0455(6) Uani 1 1 d . . . . .
F11 F 0.91163(15) 0.34721(12) 0.22577(9) 0.0461(6) Uani 1 1 d . . . . .
F12 F 0.88714(16) 0.45708(12) 0.22931(9) 0.0475(6) Uani 1 1 d . . . . .
F2 F 0.22017(17) 0.44030(12) 0.15773(10) 0.0526(6) Uani 1 1 d . . . . .
F14 F 0.5213(2) 0.12339(14) 0.35344(9) 0.0611(7) Uani 1 1 d . . . . .
F13 F 0.62953(18) 0.04041(15) 0.35941(9) 0.0662(8) Uani 1 1 d . . . . .
F15 F 0.4759(2) 0.02990(15) 0.31237(10) 0.0694(8) Uani 1 1 d . . . . .
F4 F 0.2099(2) 0.08323(14) 0.20840(12) 0.0607(10) Uani 0.877(5) 1 d . . P A 1
F7 F 0.46841(18) 0.44812(15) 0.30996(10) 0.0670(8) Uani 1 1 d . . . . .
N1 N 1.0585(2) 0.29034(16) 0.48098(11) 0.0281(7) Uani 1 1 d . . . . .
N2 N 1.1688(2) 0.22362(16) 0.45397(11) 0.0296(7) Uani 1 1 d . . . . .
F21 F 0.47555(19) 0.38861(17) -0.03926(11) 0.0792(9) Uani 1 1 d . . . . .
F1 F 0.1030(2) 0.39439(15) 0.19331(13) 0.0920(11) Uani 1 1 d . . . . .
F3 F 0.0946(2) 0.38763(14) 0.11032(12) 0.0849(10) Uani 1 1 d . . . . .
F6 F 0.0715(2) 0.13834(17) 0.19531(19) 0.0887(15) Uani 0.877(5) 1 d . . P A 1
C40 C 0.3278(3) 0.31554(19) 0.16689(13) 0.0292(8) Uani 1 1 d . . . . .
H40 H 0.364079 0.357413 0.163476 0.035 Uiso 1 1 calc R U . . .
C39 C 0.2202(3) 0.31820(18) 0.16462(13) 0.0287(8) Uani 1 1 d . . . . .
C44 C 0.5458(2) 0.35352(19) 0.24505(13) 0.0284(8) Uani 1 1 d . . . . .
H44 H 0.480382 0.343211 0.254371 0.034 Uiso 1 1 calc R U . . .
C47 C 0.7378(2) 0.38441(19) 0.22150(13) 0.0290(8) Uani 1 1 d . . . . .
F8 F 0.5978(3) 0.4115(2) 0.36243(10) 0.1219(16) Uani 1 1 d . . . . .
C43 C 0.5763(2) 0.31615(18) 0.20410(13) 0.0276(8) Uani 1 1 d . . . . .
C51 C 0.5668(3) 0.18178(19) 0.20283(13) 0.0303(9) Uani 1 1 d . . . . .
C21 C 1.2090(3) 0.1731(2) 0.42085(14) 0.0305(8) Uani 1 1 d . . . . .
C38 C 0.1643(3) 0.2577(2) 0.16845(13) 0.0308(9) Uani 1 1 d . . . . .
H38 H 0.090983 0.259116 0.167169 0.037 Uiso 1 1 calc R U . . .
F9 F 0.6054(3) 0.50656(18) 0.32339(15) 0.1263(16) Uani 1 1 d . . . . .
C48 C 0.6754(3) 0.33306(19) 0.19394(14) 0.0303(8) Uani 1 1 d . . . . .
H48 H 0.700739 0.308269 0.167050 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2173(3) 0.1956(2) 0.17412(13) 0.0294(8) Uani 1 1 d . . . . .
C36 C 0.3255(3) 0.1936(2) 0.17665(13) 0.0309(8) Uani 1 1 d . . . . .
H36 H 0.360053 0.150063 0.180291 0.037 Uiso 1 1 calc R U . . .
C56 C 0.5433(3) 0.15764(19) 0.25055(14) 0.0306(8) Uani 1 1 d . . . . .
H56 H 0.492041 0.181605 0.265300 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5913(3) 0.10045(19) 0.27729(14) 0.0305(8) Uani 1 1 d . . . . .
C35 C 0.3847(3) 0.25362(19) 0.17400(13) 0.0292(8) Uani 1 1 d . . . . .
C1 C 1.0671(3) 0.24260(19) 0.44272(13) 0.0292(8) Uani 1 1 d . . . . .
C45 C 0.6077(3) 0.40535(19) 0.27269(13) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.9634(3) 0.33025(19) 0.47980(14) 0.0306(8) Uani 1 1 d . . . . .
C9 C 0.8963(3) 0.3115(2) 0.51422(14) 0.0337(9) Uani 1 1 d . . . . .
C011 C 1.2384(3) 0.1970(2) 0.37418(14) 0.0362(9) Uani 1 1 d . . . . .
C13 C 0.9216(3) 0.2525(2) 0.55386(14) 0.0349(9) Uani 1 1 d . . . . .
H13 H 0.999320 0.251808 0.566151 0.042 Uiso 1 1 calc R U . . .
F20 F 0.6323(2) 0.3583(2) -0.03066(14) 0.1296(17) Uani 1 1 d . . . . .
C53 C 0.6951(3) 0.0882(2) 0.21139(15) 0.0344(9) Uani 1 1 d . . . . .
F22 F 0.5399(3) 0.07028(19) 0.01719(17) 0.1173(13) Uani 1 1 d . . . . .
C50 C 0.8426(3) 0.3978(2) 0.20823(15) 0.0361(9) Uani 1 1 d . . . . .
C52 C 0.6460(3) 0.14536(19) 0.18485(14) 0.0321(9) Uani 1 1 d . . . . .
H52 H 0.666930 0.160395 0.153228 0.038 Uiso 1 1 calc R U . . .
C3 C 1.2228(3) 0.2579(2) 0.49846(14) 0.0348(9) Uani 1 1 d . . . . .
H3 H 1.294664 0.252558 0.514191 0.042 Uiso 1 1 calc R U . . .
C17 C 1.2111(3) 0.1036(2) 0.43529(15) 0.0355(9) Uani 1 1 d . . . . .
C46 C 0.7041(3) 0.4217(2) 0.26109(14) 0.0332(9) Uani 1 1 d . . . . .
H46 H 0.745952 0.457459 0.279740 0.040 Uiso 1 1 calc R U . . .
C59 C 0.5145(3) 0.2493(2) 0.10901(14) 0.0322(9) Uani 1 1 d . . . . .
C42 C 0.1610(3) 0.3845(2) 0.15804(16) 0.0403(10) Uani 1 1 d . . . . .
C54 C 0.6676(3) 0.0648(2) 0.25763(14) 0.0356(9) Uani 1 1 d . . . . .
H54 H 0.700349 0.025205 0.275546 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9434(3) 0.3854(2) 0.44389(14) 0.0338(9) Uani 1 1 d . . . . .
F5 F 0.1283(5) 0.1023(2) 0.12910(13) 0.120(2) Uani 0.877(5) 1 d . . P A 1
F17 F 0.8531(3) 0.0871(2) 0.1815(2) 0.1073(19) Uani 0.877(5) 1 d . . P A 1
C2 C 1.1536(3) 0.3002(2) 0.51506(13) 0.0327(9) Uani 1 1 d . . . . .
H2 H 1.167541 0.330928 0.544521 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8031(3) 0.3486(2) 0.50909(15) 0.0403(10) Uani 1 1 d . . . . .
H8 H 0.754823 0.337038 0.531102 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1592(3) 0.1301(2) 0.17619(17) 0.0452(11) Uani 1 1 d D . . . .
C6 C 0.8490(3) 0.4202(2) 0.44062(15) 0.0410(10) Uani 1 1 d . . . . .
H6 H 0.831880 0.457194 0.416057 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5704(3) 0.4426(2) 0.31640(16) 0.0442(10) Uani 1 1 d . . . . .
C60 C 0.5342(2) 0.3081(2) 0.08052(14) 0.0382(10) Uani 1 1 d . . . . .
H60 H 0.547023 0.351050 0.098583 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5559(3) 0.0736(2) 0.32513(16) 0.0397(10) Uani 1 1 d . . . . .
C22 C 1.1877(3) 0.0795(2) 0.48866(16) 0.0430(10) Uani 1 1 d . . . . .
H22 H 1.140000 0.114060 0.500540 0.052 Uiso 1 1 calc R U . . .
F19 F 0.5844(4) 0.4224(2) 0.02796(13) 0.148(2) Uani 1 1 d . . . . .
C20 C 1.2650(3) 0.1469(2) 0.34033(16) 0.0460(11) Uani 1 1 d . . . . .
H20 H 1.283598 0.160878 0.307871 0.055 Uiso 1 1 calc R U . . .
C10 C 1.0235(3) 0.4099(2) 0.41186(14) 0.0381(9) Uani 1 1 d . . . . .
H10 H 1.074588 0.371563 0.411032 0.046 Uiso 1 1 calc R U . . .
F23 F 0.3822(3) 0.0927(3) -0.0004(2) 0.193(3) Uani 1 1 d . . . . .
C25 C 1.2420(3) 0.2735(2) 0.36021(15) 0.0426(10) Uani 1 1 d . . . . .
H25 H 1.238770 0.301024 0.392878 0.051 Uiso 1 1 calc R U . . .
C18 C 1.2401(3) 0.0564(2) 0.40003(17) 0.0477(11) Uani 1 1 d . . . . .
H18 H 1.242849 0.008584 0.408668 0.057 Uiso 1 1 calc R U . . .
C61 C 0.5355(3) 0.3050(3) 0.02597(15) 0.0500(12) Uani 1 1 d . . . . .
C64 C 0.4927(3) 0.1885(2) 0.07995(15) 0.0411(10) Uani 1 1 d . . . . .
H64 H 0.476402 0.148113 0.097791 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9733(3) 0.4280(2) 0.35431(15) 0.0499(11) Uani 1 1 d . . . . .
H11A H 0.935475 0.387656 0.337141 0.075 Uiso 1 1 calc R U . . .
H11B H 1.028012 0.441338 0.334898 0.075 Uiso 1 1 calc R U . . .
H11C H 0.924411 0.466561 0.354080 0.075 Uiso 1 1 calc R U . . .
C57 C 0.7761(3) 0.0498(2) 0.18794(17) 0.0459(11) Uani 1 1 d . . . . .
C15 C 0.8736(3) 0.2622(2) 0.60307(16) 0.0516(12) Uani 1 1 d . . . . .
H15A H 0.890410 0.308598 0.617743 0.077 Uiso 1 1 calc R U . . .
H15B H 0.902132 0.227464 0.629805 0.077 Uiso 1 1 calc R U . . .
H15C H 0.797469 0.256914 0.593279 0.077 Uiso 1 1 calc R U . . .
C19 C 1.2653(3) 0.0777(2) 0.35253(17) 0.0488(11) Uani 1 1 d . . . . .
H19 H 1.282671 0.044451 0.328375 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4938(3) 0.1843(3) 0.02590(17) 0.0509(12) Uani 1 1 d . . . . .
C7 C 0.7794(3) 0.4015(2) 0.47285(16) 0.0468(11) Uani 1 1 d . . . . .
H7 H 0.714829 0.425502 0.469857 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8174(3) 0.1437(2) 0.38268(17) 0.0508(12) Uani 1 1 d . . . . .
H30 H 0.783812 0.131304 0.411059 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8899(3) 0.1822(2) 0.52819(17) 0.0506(11) Uani 1 1 d . . . . .
H14A H 0.814215 0.181548 0.514420 0.076 Uiso 1 1 calc R U . . .
H14B H 0.908219 0.145561 0.554831 0.076 Uiso 1 1 calc R U . . .
H14C H 0.926908 0.174379 0.498916 0.076 Uiso 1 1 calc R U . . .
C62 C 0.5157(3) 0.2429(3) -0.00155(17) 0.0592(14) Uani 1 1 d . . . . .
H62 H 0.517068 0.240563 -0.038421 0.071 Uiso 1 1 calc R U . . .
B026 B 0.5102(3) 0.2510(2) 0.17278(16) 0.0299(9) Uani 1 1 d . . . . .
C27 C 1.1498(3) 0.2945(3) 0.31701(17) 0.0575(12) Uani 1 1 d . . . . .
H27A H 1.149823 0.266679 0.285059 0.086 Uiso 1 1 calc R U . . .
H27B H 1.155898 0.343583 0.308553 0.086 Uiso 1 1 calc R U . . .
H27C H 1.084426 0.286771 0.329597 0.086 Uiso 1 1 calc R U . . .
C29 C 0.7898(3) 0.2056(3) 0.35464(19) 0.0548(12) Uani 1 1 d . . . . .
F16 F 0.8172(5) -0.0019(3) 0.2174(2) 0.153(3) Uani 0.877(5) 1 d . . P A 1
C34 C 0.8415(4) 0.2234(3) 0.3130(2) 0.0694(16) Uani 1 1 d . . . . .
H34 H 0.824611 0.265508 0.294157 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8940(4) 0.1002(3) 0.3691(2) 0.0667(14) Uani 1 1 d . . . . .
H31 H 0.912628 0.058536 0.388230 0.080 Uiso 1 1 calc R U . . .
F18 F 0.7368(3) 0.0228(4) 0.1424(2) 0.156(3) Uani 0.877(5) 1 d . . P A 1
C12 C 1.0835(4) 0.4718(3) 0.43981(18) 0.0632(14) Uani 1 1 d . . . . .
H12A H 1.034801 0.510044 0.441334 0.095 Uiso 1 1 calc R U . . .
H12B H 1.136911 0.486442 0.420015 0.095 Uiso 1 1 calc R U . . .
H12C H 1.117235 0.458561 0.476011 0.095 Uiso 1 1 calc R U . . .
C26 C 1.3453(4) 0.2914(3) 0.3424(2) 0.0684(14) Uani 1 1 d . . . . .
H26A H 1.404189 0.271119 0.367347 0.103 Uiso 1 1 calc R U . . .
H26B H 1.353618 0.341776 0.341774 0.103 Uiso 1 1 calc R U . . .
H26C H 1.343687 0.272751 0.306690 0.103 Uiso 1 1 calc R U . . .
C24 C 1.2877(3) 0.0762(3) 0.53036(17) 0.0566(12) Uani 1 1 d . . . . .
H24A H 1.337099 0.044389 0.518519 0.085 Uiso 1 1 calc R U . . .
H24B H 1.271783 0.059696 0.564026 0.085 Uiso 1 1 calc R U . . .
H24C H 1.318994 0.122427 0.535475 0.085 Uiso 1 1 calc R U . . .
C65 C 0.5557(4) 0.3688(4) -0.00330(19) 0.0742(18) Uani 1 1 d . . . . .
C66 C 0.4708(4) 0.1165(4) -0.0009(2) 0.084(2) Uani 1 1 d . . . . .
C23 C 1.1341(4) 0.0089(2) 0.4847(2) 0.0647(14) Uani 1 1 d . . . . .
H23A H 1.184124 -0.026975 0.479409 0.097 Uiso 1 1 calc R U . . .
H23B H 1.074740 0.008867 0.454602 0.097 Uiso 1 1 calc R U . . .
H23C H 1.108900 -0.000401 0.517646 0.097 Uiso 1 1 calc R U . . .
C32 C 0.9428(4) 0.1184(4) 0.3272(3) 0.0822(19) Uani 1 1 d . . . . .
H32 H 0.994161 0.088880 0.317471 0.099 Uiso 1 1 calc R U . . .
F24 F 0.4843(5) 0.1184(3) -0.05117(15) 0.179(2) Uani 1 1 d . . . . .
C33 C 0.9161(5) 0.1802(5) 0.2997(2) 0.088(2) Uani 1 1 d . . . . .
H33 H 0.949929 0.192527 0.271454 0.105 Uiso 1 1 calc R U . . .
C28 C 0.7112(4) 0.2534(3) 0.3700(3) 0.100(2) Uani 1 1 d . . . . .
H28A H 0.643170 0.246040 0.346496 0.150 Uiso 1 1 calc R U . . .
H28B H 0.733584 0.301336 0.366763 0.150 Uiso 1 1 calc R U . . .
H28C H 0.705127 0.244294 0.406889 0.150 Uiso 1 1 calc R U . . .
F16A F 0.7604(13) -0.0121(9) 0.1780(8) 0.018(4) Uiso 0.123(5) 1 d . . P A 2
F18A F 0.7888(15) 0.0732(10) 0.1395(7) 0.028(5) Uiso 0.123(5) 1 d . . P A 2
F17A F 0.8669(12) 0.0439(10) 0.2183(7) 0.022(5) Uiso 0.123(5) 1 d . . P A 2
F6A F 0.0497(6) 0.1276(11) 0.1489(9) 0.064(7) Uiso 0.123(5) 1 d D . P A 2
F5A F 0.1945(15) 0.0793(9) 0.1406(7) 0.053(7) Uiso 0.123(5) 1 d D . P A 2
F4A F 0.146(2) 0.0776(11) 0.2161(7) 0.25(3) Uiso 0.123(5) 1 d 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
Fe1 C1 2.034(4) . ?
Fe1 C34 2.139(4) . ?
Fe1 C33 2.141(5) . ?
Fe1 C30 2.148(4) . ?
Fe1 C31 2.153(5) . ?
Fe1 C32 2.155(5) . ?
Fe1 C29 2.156(4) . ?
F10 C50 1.353(4) . ?
F11 C50 1.345(4) . ?
F12 C50 1.350(4) . ?
F2 C42 1.326(4) . ?
F14 C58 1.337(5) . ?
F13 C58 1.332(4) . ?
F15 C58 1.331(4) . ?
F4 C41 1.314(5) . ?
F7 C49 1.311(4) . ?
N1 C1 1.368(4) . ?
N1 C2 1.383(4) . ?
N1 C4 1.455(4) . ?
N2 C1 1.350(4) . ?
N2 C3 1.386(4) . ?
N2 C21 1.457(4) . ?
F21 C65 1.309(5) . ?
F1 C42 1.300(4) . ?
F3 C42 1.354(4) . ?
F6 C41 1.339(5) . ?
C40 C39 1.393(5) . ?
C40 C35 1.401(5) . ?
C40 H40 0.9500 . ?
C39 C38 1.392(5) . ?
C39 C42 1.489(5) . ?
C44 C45 1.391(5) . ?
C44 C43 1.395(5) . ?
C44 H44 0.9500 . ?
C47 C46 1.385(5) . ?
C47 C48 1.386(5) . ?
C47 C50 1.492(5) . ?
F8 C49 1.311(5) . ?
C43 C48 1.405(5) . ?
C43 B026 1.644(5) . ?
C51 C56 1.398(5) . ?
C51 C52 1.400(5) . ?
C51 B026 1.645(6) . ?
C21 C17 1.393(5) . ?
C21 C011 1.404(5) . ?
C38 C37 1.378(5) . ?
C38 H38 0.9500 . ?
F9 C49 1.318(5) . ?
C48 H48 0.9500 . ?
C37 C36 1.399(5) . ?
C37 C41 1.481(5) . ?
C36 C35 1.403(5) . ?
C36 H36 0.9500 . ?
C56 C55 1.384(5) . ?
C56 H56 0.9500 . ?
C55 C54 1.384(5) . ?
C55 C58 1.486(5) . ?
C35 B026 1.642(5) . ?
C45 C46 1.382(5) . ?
C45 C49 1.491(5) . ?
C4 C5 1.399(5) . ?
C4 C9 1.405(5) . ?
C9 C8 1.395(5) . ?
C9 C13 1.520(5) . ?
C011 C20 1.389(5) . ?
C011 C25 1.524(6) . ?
C13 C15 1.525(5) . ?
C13 C14 1.532(5) . ?
C13 H13 1.0000 . ?
F20 C65 1.342(5) . ?
C53 C54 1.380(5) . ?
C53 C52 1.387(5) . ?
C53 C57 1.508(5) . ?
F22 C66 1.289(6) . ?
C52 H52 0.9500 . ?
C3 C2 1.346(5) . ?
C3 H3 0.9500 . ?
C17 C18 1.388(5) . ?
C17 C22 1.531(5) . ?
C46 H46 0.9500 . ?
C59 C64 1.391(5) . ?
C59 C60 1.401(5) . ?
C59 B026 1.647(5) . ?
C54 H54 0.9500 . ?
C5 C6 1.391(5) . ?
C5 C10 1.524(5) . ?
F5 C41 1.311(5) . ?
F17 C57 1.273(5) . ?
C2 H2 0.9500 . ?
C8 C7 1.376(5) . ?
C8 H8 0.9500 . ?
C41 F6A 1.462(5) . ?
C41 F5A 1.474(5) . ?
C41 F4A 1.475(5) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C60 C61 1.403(5) . ?
C60 H60 0.9500 . ?
C22 C24 1.517(6) . ?
C22 C23 1.527(6) . ?
C22 H22 1.0000 . ?
F19 C65 1.320(7) . ?
C20 C19 1.375(6) . ?
C20 H20 0.9500 . ?
C10 C12 1.528(6) . ?
C10 C11 1.533(5) . ?
C10 H10 1.0000 . ?
F23 C66 1.245(6) . ?
C25 C27 1.521(6) . ?
C25 C26 1.543(5) . ?
C25 H25 1.0000 . ?
C18 C19 1.384(6) . ?
C18 H18 0.9500 . ?
C61 C62 1.391(7) . ?
C61 C65 1.493(7) . ?
C64 C63 1.391(5) . ?
C64 H64 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C57 F16A 1.233(17) . ?
C57 F17A 1.288(16) . ?
C57 F18 1.289(6) . ?
C57 F16 1.305(5) . ?
C57 F18A 1.362(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19 0.9500 . ?
C63 C62 1.393(7) . ?
C63 C66 1.483(7) . ?
C7 H7 0.9500 . ?
C30 C31 1.400(7) . ?
C30 C29 1.406(6) . ?
C30 H30 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C62 H62 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C34 1.410(7) . ?
C29 C28 1.489(7) . ?
C34 C33 1.375(8) . ?
C34 H34 0.9500 . ?
C31 C32 1.395(8) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C66 F24 1.334(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C32 C33 1.395(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C1 Fe1 C34 147.04(18) . . ?
C1 Fe1 C33 146.04(18) . . ?
C34 Fe1 C33 37.5(2) . . ?
C1 Fe1 C30 132.50(15) . . ?
C34 Fe1 C30 68.91(18) . . ?
C33 Fe1 C30 80.90(19) . . ?
C1 Fe1 C31 131.43(17) . . ?
C34 Fe1 C31 81.36(19) . . ?
C33 Fe1 C31 68.5(2) . . ?
C30 Fe1 C31 38.01(18) . . ?
C1 Fe1 C32 137.81(18) . . ?
C34 Fe1 C32 68.3(2) . . ?
C33 Fe1 C32 37.9(2) . . ?
C30 Fe1 C32 68.3(2) . . ?
C31 Fe1 C32 37.8(2) . . ?
C1 Fe1 C29 139.69(16) . . ?
C34 Fe1 C29 38.34(19) . . ?
C33 Fe1 C29 68.4(2) . . ?
C30 Fe1 C29 38.12(17) . . ?
C31 Fe1 C29 68.85(19) . . ?
C32 Fe1 C29 81.08(19) . . ?
C1 N1 C2 110.9(3) . . ?
C1 N1 C4 122.2(3) . . ?
C2 N1 C4 126.5(3) . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C21 120.5(3) . . ?
C3 N2 C21 128.1(3) . . ?
C39 C40 C35 122.7(3) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 C42 117.8(3) . . ?
C40 C39 C42 122.1(3) . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 C50 120.8(3) . . ?
C48 C47 C50 118.6(3) . . ?
C44 C43 C48 115.3(3) . . ?
C44 C43 B026 124.4(3) . . ?
C48 C43 B026 120.0(3) . . ?
C56 C51 C52 115.0(3) . . ?
C56 C51 B026 121.8(3) . . ?
C52 C51 B026 123.1(3) . . ?
C17 C21 C011 123.4(3) . . ?
C17 C21 N2 118.8(3) . . ?
C011 C21 N2 117.7(3) . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C47 C48 C43 122.7(3) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 C41 120.0(3) . . ?
C36 C37 C41 119.4(3) . . ?
C37 C36 C35 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C55 C56 C51 123.1(3) . . ?
C55 C56 H56 118.5 . . ?
C51 C56 H56 118.5 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 C58 119.2(3) . . ?
C56 C55 C58 120.4(3) . . ?
C40 C35 C36 115.5(3) . . ?
C40 C35 B026 121.8(3) . . ?
C36 C35 B026 122.3(3) . . ?
N2 C1 N1 104.2(3) . . ?
N2 C1 Fe1 125.3(3) . . ?
N1 C1 Fe1 130.5(2) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 C49 119.7(3) . . ?
C44 C45 C49 119.3(3) . . ?
C5 C4 C9 123.5(3) . . ?
C5 C4 N1 117.7(3) . . ?
C9 C4 N1 118.8(3) . . ?
C8 C9 C4 116.4(3) . . ?
C8 C9 C13 121.3(3) . . ?
C4 C9 C13 122.2(3) . . ?
C20 C011 C21 116.5(4) . . ?
C20 C011 C25 120.4(3) . . ?
C21 C011 C25 123.1(3) . . ?
C9 C13 C15 113.0(3) . . ?
C9 C13 C14 112.0(3) . . ?
C15 C13 C14 110.2(3) . . ?
C9 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 C57 120.1(3) . . ?
C52 C53 C57 119.2(3) . . ?
F11 C50 F12 106.1(3) . . ?
F11 C50 F10 106.0(3) . . ?
F12 C50 F10 106.1(3) . . ?
F11 C50 C47 112.3(3) . . ?
F12 C50 C47 113.4(3) . . ?
F10 C50 C47 112.5(3) . . ?
C53 C52 C51 122.6(3) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C18 C17 C21 117.0(4) . . ?
C18 C17 C22 120.7(4) . . ?
C21 C17 C22 122.3(3) . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 H46 121.0 . . ?
C47 C46 H46 121.0 . . ?
C64 C59 C60 116.4(3) . . ?
C64 C59 B026 120.4(4) . . ?
C60 C59 B026 123.1(3) . . ?
F1 C42 F2 107.6(3) . . ?
F1 C42 F3 105.5(3) . . ?
F2 C42 F3 103.2(3) . . ?
F1 C42 C39 113.9(3) . . ?
F2 C42 C39 114.3(3) . . ?
F3 C42 C39 111.4(3) . . ?
C53 C54 C55 118.4(3) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 122.2(3) . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
F5 C41 F4 108.8(4) . . ?
F5 C41 F6 104.8(4) . . ?
F4 C41 F6 102.2(4) . . ?
F6A C41 F5A 94.3(4) . . ?
F6A C41 F4A 94.3(4) . . ?
F5A C41 F4A 93.6(4) . . ?
F5 C41 C37 112.6(4) . . ?
F4 C41 C37 114.5(3) . . ?
F6 C41 C37 113.0(4) . . ?
F6A C41 C37 118.0(10) . . ?
F5A C41 C37 108.9(9) . . ?
F4A C41 C37 137.9(11) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
F8 C49 F7 104.0(3) . . ?
F8 C49 F9 106.4(4) . . ?
F7 C49 F9 104.9(4) . . ?
F8 C49 C45 112.5(4) . . ?
F7 C49 C45 114.6(3) . . ?
F9 C49 C45 113.6(3) . . ?
C59 C60 C61 121.6(4) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
F15 C58 F13 106.6(3) . . ?
F15 C58 F14 105.0(3) . . ?
F13 C58 F14 105.3(3) . . ?
F15 C58 C55 111.9(3) . . ?
F13 C58 C55 114.4(3) . . ?
F14 C58 C55 112.8(3) . . ?
C24 C22 C23 109.2(4) . . ?
C24 C22 C17 110.4(3) . . ?
C23 C22 C17 112.4(4) . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C17 C22 H22 108.2 . . ?
C19 C20 C011 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C011 C20 H20 119.1 . . ?
C5 C10 C12 109.4(3) . . ?
C5 C10 C11 112.5(3) . . ?
C12 C10 C11 110.8(4) . . ?
C5 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C27 C25 C011 111.9(3) . . ?
C27 C25 C26 109.5(3) . . ?
C011 C25 C26 110.9(4) . . ?
C27 C25 H25 108.1 . . ?
C011 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C62 C61 C60 120.3(5) . . ?
C62 C61 C65 119.4(4) . . ?
C60 C61 C65 120.3(5) . . ?
C63 C64 C59 122.8(4) . . ?
C63 C64 H64 118.6 . . ?
C59 C64 H64 118.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F16A C57 F17A 97.7(11) . . ?
F17 C57 F18 107.1(5) . . ?
F17 C57 F16 105.4(5) . . ?
F18 C57 F16 105.0(5) . . ?
F16A C57 F18A 100.2(12) . . ?
F17A C57 F18A 108.6(12) . . ?
F16A C57 C53 117.4(8) . . ?
F17 C57 C53 113.9(4) . . ?
F17A C57 C53 115.7(8) . . ?
F18 C57 C53 112.0(4) . . ?
F16 C57 C53 112.7(4) . . ?
F18A C57 C53 114.8(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 C66 118.2(5) . . ?
C62 C63 C66 121.8(5) . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 Fe1 71.2(3) . . ?
C29 C30 Fe1 71.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
Fe1 C30 H30 130.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C61 C62 C63 118.8(4) . . ?
C61 C62 H62 120.6 . . ?
C63 C62 H62 120.6 . . ?
C35 B026 C43 113.3(3) . . ?
C35 B026 C51 111.9(3) . . ?
C43 B026 C51 104.5(3) . . ?
C35 B026 C59 104.3(3) . . ?
C43 B026 C59 112.6(3) . . ?
C51 B026 C59 110.4(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C34 118.9(5) . . ?
C30 C29 C28 120.9(5) . . ?
C34 C29 C28 120.2(5) . . ?
C30 C29 Fe1 70.6(2) . . ?
C34 C29 Fe1 70.2(3) . . ?
C28 C29 Fe1 128.8(3) . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 Fe1 71.3(3) . . ?
C29 C34 Fe1 71.5(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
Fe1 C34 H34 129.8 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 Fe1 71.2(3) . . ?
C30 C31 Fe1 70.8(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
Fe1 C31 H31 130.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F21 C65 F19 106.8(6) . . ?
F21 C65 F20 104.4(4) . . ?
F19 C65 F20 106.5(5) . . ?
F21 C65 C61 113.6(4) . . ?
F19 C65 C61 113.6(4) . . ?
F20 C65 C61 111.2(5) . . ?
F23 C66 F22 108.8(7) . . ?
F23 C66 F24 108.5(5) . . ?
F22 C66 F24 98.8(5) . . ?
F23 C66 C63 115.3(4) . . ?
F22 C66 C63 112.4(4) . . ?
F24 C66 C63 111.8(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 Fe1 71.0(3) . . ?
C33 C32 Fe1 70.5(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
Fe1 C32 H32 131.2 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 Fe1 71.2(3) . . ?
C32 C33 Fe1 71.6(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
Fe1 C33 H33 130.3 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.417
_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_3
_database_code_depnum_ccdc_archive 'CCDC 2377594'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C34 H44 Ni N2'
_chemical_formula_sum            'C66 H56 B F24 N2 Ni'
_chemical_formula_weight         1402.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.960(3)
_cell_length_b                   19.240(4)
_cell_length_c                   25.710(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.10(3)
_cell_angle_gamma                90
_cell_volume                     6291(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            44810
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12355
_reflns_number_gt                7880
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1112P)²+0.8410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12355
_refine_ls_number_parameters     902
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.048
_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
Ni1 Ni 0.96978(18) 0.78971(10) 0.37870(5) 0.0540(4) Uani 0.807(8) 1 d . . P A 1
F7 F 0.84147(15) 0.59771(11) 0.15546(7) 0.0487(5) Uani 1 1 d . . . . .
F17 F 0.22027(15) 0.55602(9) 0.15575(9) 0.0512(5) Uani 1 1 d . . . . .
F9 F 0.91216(14) 0.65328(10) 0.22584(8) 0.0493(5) Uani 1 1 d . . . . .
F8 F 0.88951(15) 0.54254(10) 0.22895(8) 0.0506(5) Uani 1 1 d . . . . .
F3 F 0.51653(19) 0.87297(12) 0.35322(8) 0.0652(6) Uani 1 1 d . . . . .
F1 F 0.63609(17) 0.94983(13) 0.36324(8) 0.0660(6) Uani 1 1 d . . . . .
F12 F 0.46789(17) 0.54995(13) 0.31030(10) 0.0699(7) Uani 1 1 d . . . . .
F13 F 0.20519(18) 0.91449(11) 0.20835(11) 0.0739(7) Uani 1 1 d . . . . .
F2 F 0.4839(2) 0.97181(14) 0.31685(9) 0.0763(7) Uani 1 1 d . . . . .
N2 N 1.05344(19) 0.70946(13) 0.48023(9) 0.0327(5) Uani 1 1 d . . . . .
F20 F 0.47514(18) 0.61080(15) -0.03922(10) 0.0767(7) Uani 1 1 d . . . . .
F16 F 0.0915(2) 0.60952(12) 0.11053(11) 0.0862(9) Uani 1 1 d . . . . .
N1 N 1.16378(18) 0.77736(12) 0.45345(10) 0.0328(5) Uani 1 1 d . . . . .
F18 F 0.1030(2) 0.59956(13) 0.19339(12) 0.0873(9) Uani 1 1 d . . . . .
F15 F 0.0676(2) 0.85759(14) 0.19732(16) 0.1097(12) Uani 1 1 d . . . . .
C1 C 1.0622(2) 0.75652(15) 0.44170(12) 0.0338(6) Uani 1 1 d . . . . .
F11 F 0.6036(3) 0.48971(16) 0.32130(15) 0.1296(15) Uani 1 1 d . . . . .
F10 F 0.6003(3) 0.5841(2) 0.36204(10) 0.1260(15) Uani 1 1 d . . . . .
C52 C 0.3264(2) 0.68158(16) 0.16721(11) 0.0337(6) Uani 1 1 d . . . . .
H52 H 0.363547 0.639831 0.163664 0.040 Uiso 1 1 calc R U . . .
C51 C 0.3822(2) 0.74397(15) 0.17479(11) 0.0318(6) Uani 1 1 d . . . . .
C53 C 0.2183(2) 0.67825(15) 0.16466(11) 0.0334(6) Uani 1 1 d . . . . .
C43 C 0.5763(2) 0.68255(15) 0.20422(11) 0.0318(6) Uani 1 1 d . . . . .
C16 C 0.9594(2) 0.66885(16) 0.47932(12) 0.0337(7) Uani 1 1 d . . . . .
C56 C 0.3229(2) 0.80390(16) 0.17821(12) 0.0352(7) Uani 1 1 d . . . . .
H56 H 0.357566 0.847618 0.182773 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6756(2) 0.66619(15) 0.19376(12) 0.0329(6) Uani 1 1 d . . . . .
H44 H 0.701116 0.691608 0.167170 0.039 Uiso 1 1 calc R U . . .
F21 F 0.6330(2) 0.6410(2) -0.02978(13) 0.1216(14) Uani 1 1 d . . . . .
C35 C 0.5657(2) 0.81681(15) 0.20362(12) 0.0335(7) Uani 1 1 d . . . . .
C45 C 0.7383(2) 0.61406(16) 0.22092(12) 0.0338(7) Uani 1 1 d . . . . .
C48 C 0.5452(2) 0.64397(15) 0.24491(12) 0.0331(6) Uani 1 1 d . . . . .
H48 H 0.478630 0.653483 0.253683 0.040 Uiso 1 1 calc R U . . .
C54 C 0.1613(2) 0.73881(16) 0.16886(12) 0.0362(7) Uani 1 1 d . . . . .
H54 H 0.087591 0.737001 0.167426 0.043 Uiso 1 1 calc R U . . .
C55 C 0.2142(2) 0.80132(16) 0.17512(12) 0.0371(7) Uani 1 1 d . . . . .
C5 C 1.2352(2) 0.80221(17) 0.37377(12) 0.0395(7) Uani 1 1 d . . . . .
C49 C 0.8444(2) 0.60137(16) 0.20819(13) 0.0380(7) Uani 1 1 d . . . . .
C38 C 0.6672(2) 0.93371(16) 0.25878(13) 0.0390(7) Uani 1 1 d . . . . .
H38 H 0.700515 0.973134 0.276950 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7050(2) 0.57627(16) 0.26098(12) 0.0370(7) Uani 1 1 d . . . . .
H46 H 0.747655 0.540582 0.279537 0.044 Uiso 1 1 calc R U . . .
F24 F 0.5359(3) 0.93066(17) 0.02045(16) 0.1216(13) Uani 1 1 d . . . . .
C17 C 0.8921(2) 0.68626(16) 0.51442(12) 0.0367(7) Uani 1 1 d . . . . .
C37 C 0.5917(2) 0.89732(16) 0.27872(12) 0.0367(7) Uani 1 1 d . . . . .
C4 C 1.2057(2) 0.82646(16) 0.42008(12) 0.0364(7) Uani 1 1 d . . . . .
C40 C 0.6438(2) 0.85414(16) 0.18483(13) 0.0363(7) Uani 1 1 d . . . . .
H40 H 0.663550 0.839833 0.152758 0.044 Uiso 1 1 calc R U . . .
F14 F 0.1222(4) 0.89441(17) 0.13131(11) 0.1452(18) Uani 1 1 d . . . . .
C36 C 0.5422(2) 0.83977(16) 0.25169(12) 0.0347(7) Uani 1 1 d . . . . .
H36 H 0.490833 0.815391 0.266397 0.042 Uiso 1 1 calc R U . . .
C2 C 1.2183(2) 0.74377(17) 0.49825(12) 0.0390(7) Uani 1 1 d . . . . .
H2 H 1.290366 0.749543 0.514010 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5329(2) 0.69095(18) 0.08094(12) 0.0397(7) Uani 1 1 d . . . . .
H60 H 0.545979 0.647545 0.098597 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6077(2) 0.59237(16) 0.27293(12) 0.0353(7) Uani 1 1 d . . . . .
F6 F 0.8567(3) 0.91597(19) 0.1867(2) 0.1038(19) Uani 0.840(6) 1 d . . P B 1
C59 C 0.5132(2) 0.74935(16) 0.10997(12) 0.0368(7) Uani 1 1 d . . . . .
C3 C 1.1484(2) 0.70133(17) 0.51488(12) 0.0375(7) Uani 1 1 d . . . . .
H3 H 1.161949 0.671424 0.544817 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6934(2) 0.91153(16) 0.21167(13) 0.0386(7) Uani 1 1 d . . . . .
C57 C 0.1591(2) 0.61140(17) 0.15703(14) 0.0425(8) Uani 1 1 d . . . . .
C22 C 0.9188(2) 0.74445(16) 0.55494(12) 0.0380(7) Uani 1 1 d . . . . .
H22 H 0.996718 0.743950 0.567737 0.046 Uiso 1 1 calc R U . . .
F19 F 0.5821(4) 0.5761(2) 0.02783(12) 0.1388(17) Uani 1 1 d . . . . .
C18 C 0.8001(3) 0.64754(18) 0.50989(14) 0.0441(8) Uani 1 1 d . . . . .
H18 H 0.752247 0.657795 0.532576 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9398(2) 0.61367(16) 0.44350(12) 0.0374(7) Uani 1 1 d . . . . .
C58 C 0.1541(3) 0.86682(17) 0.17758(15) 0.0463(8) Uani 1 1 d . . . . .
C9 C 1.2092(2) 0.89705(17) 0.43432(14) 0.0412(7) Uani 1 1 d . . . . .
C64 C 0.4908(2) 0.81081(18) 0.08102(13) 0.0430(8) Uani 1 1 d . . . . .
H64 H 0.474208 0.851308 0.098898 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2634(3) 0.85159(19) 0.33967(14) 0.0481(8) Uani 1 1 d . . . . .
H6 H 1.282290 0.836936 0.307492 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0200(3) 0.58983(17) 0.41109(13) 0.0418(7) Uani 1 1 d . . . . .
H25 H 1.070384 0.628922 0.410007 0.050 Uiso 1 1 calc R U . . .
C20 C 0.8461(3) 0.57780(17) 0.44083(14) 0.0454(8) Uani 1 1 d . . . . .
H20 H 0.829531 0.540843 0.416136 0.054 Uiso 1 1 calc R U . . .
C61 C 0.5340(3) 0.6946(2) 0.02656(14) 0.0514(9) Uani 1 1 d . . . . .
C23 C 0.8895(3) 0.81577(18) 0.52997(14) 0.0504(9) Uani 1 1 d . . . . .
H23A H 0.926941 0.823279 0.500784 0.076 Uiso 1 1 calc R U . . .
H23B H 0.909151 0.852055 0.556793 0.076 Uiso 1 1 calc R U . . .
H23C H 0.813485 0.817599 0.516359 0.076 Uiso 1 1 calc R U . . .
C10 C 1.2387(3) 0.72524(18) 0.36040(14) 0.0478(8) Uani 1 1 d . . . . .
H10 H 1.233412 0.697815 0.392823 0.057 Uiso 1 1 calc R U . . .
C50 C 0.5704(3) 0.55414(19) 0.31616(14) 0.0464(8) Uani 1 1 d . . . . .
C41 C 0.5580(3) 0.92277(18) 0.32744(13) 0.0443(8) Uani 1 1 d . . . . .
C8 C 1.2397(3) 0.94413(19) 0.39878(15) 0.0491(9) Uani 1 1 d . . . . .
H8 H 1.243633 0.992278 0.407115 0.059 Uiso 1 1 calc R U . . .
C13 C 1.1852(3) 0.92183(18) 0.48714(15) 0.0473(8) Uani 1 1 d . . . . .
H13 H 1.135900 0.887827 0.498831 0.057 Uiso 1 1 calc R U . . .
C42 C 0.7735(3) 0.9505(2) 0.18838(15) 0.0507(9) Uani 1 1 d . . . . .
C19 C 0.7765(3) 0.59459(18) 0.47323(15) 0.0483(8) Uani 1 1 d . . . . .
H19 H 0.712296 0.569734 0.470346 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9700(3) 0.5715(2) 0.35414(14) 0.0538(9) Uani 1 1 d . . . . .
H27A H 0.924299 0.530844 0.353997 0.081 Uiso 1 1 calc R U . . .
H27B H 1.025257 0.560805 0.334166 0.081 Uiso 1 1 calc R U . . .
H27C H 0.928258 0.610915 0.337642 0.081 Uiso 1 1 calc R U . . .
C62 C 0.5141(3) 0.7570(3) -0.00027(15) 0.0613(11) Uani 1 1 d . . . . .
H62 H 0.515737 0.759832 -0.036997 0.074 Uiso 1 1 calc R U . . .
F5 F 0.7986(5) 1.0098(2) 0.2110(2) 0.148(3) Uani 0.840(6) 1 d . . P B 1
C7 C 1.2644(3) 0.9214(2) 0.35160(15) 0.0518(9) Uani 1 1 d . . . . .
H7 H 1.282151 0.954313 0.327197 0.062 Uiso 1 1 calc R U . . .
B023 B 0.5087(3) 0.74788(18) 0.17369(13) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.8675(3) 0.7346(2) 0.60334(14) 0.0560(10) Uani 1 1 d . . . . .
H24A H 0.791427 0.741622 0.592971 0.084 Uiso 1 1 calc R U . . .
H24B H 0.896743 0.768426 0.630728 0.084 Uiso 1 1 calc R U . . .
H24C H 0.881530 0.687419 0.617294 0.084 Uiso 1 1 calc R U . . .
C63 C 0.4918(3) 0.8152(2) 0.02710(15) 0.0548(10) Uani 1 1 d . . . . .
F22 F 0.3784(3) 0.9065(2) 0.0005(2) 0.195(3) Uani 1 1 d . . . . .
C34 C 0.8283(8) 0.8505(5) 0.3858(3) 0.061(4) Uani 0.807(8) 1 d . . P A 1
H34 H 0.804711 0.863112 0.417245 0.074 Uiso 0.807(8) 1 calc R U P A 1
C26 C 1.0823(4) 0.5282(2) 0.43879(17) 0.0666(11) Uani 1 1 d . . . . .
H26A H 1.112877 0.540861 0.475436 0.100 Uiso 1 1 calc R U . . .
H26B H 1.138731 0.515925 0.419956 0.100 Uiso 1 1 calc R U . . .
H26C H 1.035293 0.488276 0.438699 0.100 Uiso 1 1 calc R U . . .
C15 C 1.2856(3) 0.9240(2) 0.52896(15) 0.0601(10) Uani 1 1 d . . . . .
H15A H 1.314892 0.876985 0.534533 0.090 Uiso 1 1 calc R U . . .
H15B H 1.269812 0.941689 0.562293 0.090 Uiso 1 1 calc R U . . .
H15C H 1.336802 0.954561 0.516990 0.090 Uiso 1 1 calc R U . . .
F23 F 0.4849(5) 0.8837(2) -0.04883(14) 0.167(2) Uani 1 1 d . . . . .
C65 C 0.5556(3) 0.6303(3) -0.00273(15) 0.0698(13) Uani 1 1 d . . . . .
C29 C 0.7884(8) 0.7894(5) 0.3587(4) 0.059(2) Uani 0.807(8) 1 d . . P A 1
F4 F 0.7364(3) 0.9674(4) 0.13824(18) 0.142(3) Uani 0.840(6) 1 d . . P B 1
C12 C 1.1480(3) 0.7047(2) 0.31648(16) 0.0603(10) Uani 1 1 d . . . . .
H12A H 1.081422 0.711626 0.328500 0.090 Uiso 1 1 calc R U . . .
H12B H 1.155027 0.655709 0.307397 0.090 Uiso 1 1 calc R U . . .
H12C H 1.148955 0.733597 0.285172 0.090 Uiso 1 1 calc R U . . .
C30 C 0.8326(6) 0.7714(4) 0.3143(2) 0.0572(16) Uani 0.807(8) 1 d . . P A 1
H30 H 0.811748 0.729394 0.295826 0.069 Uiso 0.807(8) 1 calc R U P A 1
C33 C 0.9002(7) 0.8922(5) 0.3679(4) 0.067(3) Uani 0.807(8) 1 d . . P A 1
H33 H 0.921226 0.934628 0.385767 0.081 Uiso 0.807(8) 1 calc R U P A 1
C14 C 1.1332(3) 0.9941(2) 0.48307(18) 0.0643(11) Uani 1 1 d . . . . .
H14A H 1.108072 1.004109 0.515884 0.096 Uiso 1 1 calc R U . . .
H14B H 1.073647 0.994717 0.453086 0.096 Uiso 1 1 calc R U . . .
H14C H 1.184634 1.029308 0.477656 0.096 Uiso 1 1 calc R U . . .
C11 C 1.3428(3) 0.7063(2) 0.34357(19) 0.0695(12) Uani 1 1 d . . . . .
H11A H 1.343824 0.726310 0.308607 0.104 Uiso 1 1 calc R U . . .
H11B H 1.349109 0.655667 0.341875 0.104 Uiso 1 1 calc R U . . .
H11C H 1.401734 0.724983 0.369481 0.104 Uiso 1 1 calc R U . . .
C66 C 0.4686(4) 0.8835(3) -0.00021(19) 0.0800(15) Uani 1 1 d . . . . .
C31 C 0.9051(6) 0.8136(5) 0.2974(2) 0.0636(17) Uani 0.807(8) 1 d . . P A 1
H31 H 0.930272 0.801251 0.266301 0.076 Uiso 0.807(8) 1 calc R U P A 1
C32 C 0.9427(5) 0.8735(5) 0.3242(3) 0.0716(18) Uani 0.807(8) 1 d . . P A 1
H32 H 0.995533 0.900879 0.313112 0.086 Uiso 0.807(8) 1 calc R U P A 1
C28 C 0.7110(5) 0.7448(3) 0.3737(3) 0.088(2) Uani 0.807(8) 1 d . . P A 1
H28A H 0.641185 0.758202 0.354273 0.132 Uiso 0.807(8) 1 calc R U P A 1
H28B H 0.713189 0.749108 0.411853 0.132 Uiso 0.807(8) 1 calc R U P A 1
H28C H 0.725587 0.696615 0.365164 0.132 Uiso 0.807(8) 1 calc R U P A 1
Ni2 Ni 0.9413(4) 0.77670(18) 0.3892(2) 0.0362(11) Uiso 0.193(8) 1 d . . P A 2
F5A F 0.8653(10) 0.9615(8) 0.2237(5) 0.049(4) Uiso 0.160(6) 1 d . . P B 2
F4A F 0.7530(10) 1.0076(7) 0.1716(6) 0.041(4) Uiso 0.160(6) 1 d . . P B 2
F6A F 0.8008(13) 0.9236(8) 0.1464(7) 0.056(4) Uiso 0.160(6) 1 d . . P B 2
C32A C 0.9355(18) 0.8352(13) 0.3051(9) 0.055(9) Uiso 0.193(8) 1 d D . P A 2
H32A H 0.987426 0.822507 0.285329 0.066 Uiso 0.193(8) 1 calc R U P A 2
C31A C 0.849(2) 0.7926(12) 0.3063(9) 0.054(10) Uiso 0.193(8) 1 d D . P A 2
H31A H 0.820941 0.763030 0.277399 0.065 Uiso 0.193(8) 1 calc R U P A 2
C33A C 0.9430(19) 0.8977(12) 0.3343(11) 0.058(9) Uiso 0.193(8) 1 d D . P A 2
H33A H 0.977370 0.937163 0.323326 0.069 Uiso 0.193(8) 1 calc R U P A 2
C30A C 0.803(2) 0.7949(14) 0.3521(12) 0.040(10) Uiso 0.193(8) 1 d D . P A 2
C34A C 0.899(3) 0.9005(15) 0.3799(11) 0.050(10) Uiso 0.193(8) 1 d D . P A 2
H34A H 0.924117 0.932536 0.407528 0.060 Uiso 0.193(8) 1 calc R U P A 2
C29A C 0.816(3) 0.8548(17) 0.3838(12) 0.045(13) Uiso 0.193(8) 1 d D . P A 2
H29A H 0.770147 0.864272 0.407458 0.054 Uiso 0.193(8) 1 calc R U P A 2
C28A C 0.726(4) 0.739(2) 0.361(2) 0.52(12) Uiso 0.193(8) 1 d D . P A 2
H28D H 0.714300 0.741640 0.397080 0.778 Uiso 0.1934 1 d . U P A 2
H28E H 0.755290 0.693210 0.354690 0.778 Uiso 0.1934 1 d . U P A 2
H28F H 0.659470 0.745580 0.335810 0.778 Uiso 0.1934 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
Ni1 C1 1.929(3) . ?
Ni1 C32 2.121(8) . ?
Ni1 C31 2.147(5) . ?
Ni1 C33 2.164(9) . ?
Ni1 C34 2.212(10) . ?
Ni1 C30 2.212(6) . ?
Ni1 C29 2.307(10) . ?
F7 C49 1.351(4) . ?
F17 C57 1.332(4) . ?
F9 C49 1.350(4) . ?
F8 C49 1.337(4) . ?
F3 C41 1.335(4) . ?
F1 C41 1.336(4) . ?
F12 C50 1.310(4) . ?
F13 C58 1.306(4) . ?
F2 C41 1.336(4) . ?
N2 C1 1.363(4) . ?
N2 C3 1.383(4) . ?
N2 C16 1.444(4) . ?
F20 C65 1.317(4) . ?
F16 C57 1.340(4) . ?
N1 C1 1.354(4) . ?
N1 C2 1.389(4) . ?
N1 C4 1.450(4) . ?
F18 C57 1.310(4) . ?
F15 C58 1.328(4) . ?
C1 Ni2 1.901(4) . ?
F11 C50 1.311(4) . ?
F10 C50 1.304(4) . ?
C52 C53 1.391(4) . ?
C52 C51 1.396(4) . ?
C51 C56 1.398(4) . ?
C51 B023 1.646(4) . ?
C53 C54 1.394(4) . ?
C53 C57 1.491(4) . ?
C43 C44 1.401(4) . ?
C43 C48 1.404(4) . ?
C43 B023 1.643(4) . ?
C16 C21 1.396(4) . ?
C16 C17 1.411(4) . ?
C56 C55 1.397(4) . ?
C44 C45 1.391(4) . ?
F21 C65 1.341(5) . ?
C35 C36 1.400(4) . ?
C35 C40 1.401(4) . ?
C35 B023 1.636(4) . ?
C45 C46 1.395(4) . ?
C45 C49 1.493(4) . ?
C48 C47 1.392(4) . ?
C54 C55 1.378(4) . ?
C55 C58 1.489(4) . ?
C5 C6 1.388(5) . ?
C5 C4 1.399(4) . ?
C5 C10 1.523(5) . ?
C38 C37 1.379(4) . ?
C38 C39 1.387(5) . ?
C46 C47 1.390(4) . ?
F24 C66 1.298(6) . ?
C17 C18 1.392(4) . ?
C17 C22 1.523(4) . ?
C37 C36 1.396(4) . ?
C37 C41 1.487(5) . ?
C4 C9 1.405(5) . ?
C40 C39 1.392(4) . ?
F14 C58 1.295(4) . ?
C2 C3 1.349(4) . ?
C60 C59 1.400(5) . ?
C60 C61 1.403(5) . ?
C47 C50 1.489(4) . ?
F6 C42 1.275(5) . ?
C59 C64 1.398(5) . ?
C59 B023 1.651(4) . ?
C39 C42 1.495(5) . ?
C22 C24 1.531(5) . ?
C22 C23 1.531(5) . ?
F19 C65 1.312(6) . ?
C18 C19 1.382(5) . ?
C21 C20 1.387(5) . ?
C21 C25 1.522(5) . ?
C9 C8 1.397(5) . ?
C9 C13 1.527(5) . ?
C64 C63 1.391(5) . ?
C6 C7 1.378(5) . ?
C25 C27 1.524(5) . ?
C25 C26 1.531(5) . ?
C20 C19 1.379(5) . ?
C61 C62 1.385(6) . ?
C61 C65 1.502(6) . ?
C10 C12 1.517(5) . ?
C10 C11 1.537(5) . ?
C8 C7 1.383(5) . ?
C13 C15 1.521(5) . ?
C13 C14 1.539(5) . ?
C42 F4A 1.192(13) . ?
C42 F5 1.294(5) . ?
C42 F6A 1.306(15) . ?
C42 F4 1.326(5) . ?
C42 F5A 1.368(13) . ?
C62 C63 1.381(6) . ?
C63 C66 1.494(6) . ?
F22 C66 1.253(6) . ?
C34 C33 1.374(9) . ?
C34 C29 1.412(8) . ?
F23 C66 1.307(6) . ?
C29 C30 1.416(10) . ?
C29 C28 1.427(12) . ?
C30 C31 1.375(11) . ?
C33 C32 1.392(11) . ?
C31 C32 1.381(11) . ?
Ni2 C30A 1.89(3) . ?
Ni2 C29A 2.19(3) . ?
Ni2 C31A 2.26(3) . ?
Ni2 C32A 2.43(2) . ?
Ni2 C34A 2.45(3) . ?
C32A C31A 1.398(5) . ?
C32A C33A 1.413(5) . ?
C31A C30A 1.415(4) . ?
C33A C34A 1.400(5) . ?
C30A C29A 1.402(4) . ?
C30A C28A 1.514(4) . ?
C34A C29A 1.402(5) . ?

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
C1 Ni1 C32 143.5(3) . . ?
C1 Ni1 C31 162.1(2) . . ?
C32 Ni1 C31 37.8(3) . . ?
C1 Ni1 C33 125.8(3) . . ?
C32 Ni1 C33 37.9(3) . . ?
C31 Ni1 C33 66.7(3) . . ?
C1 Ni1 C34 119.8(3) . . ?
C32 Ni1 C34 67.5(3) . . ?
C31 Ni1 C34 78.0(3) . . ?
C33 Ni1 C34 36.6(3) . . ?
C1 Ni1 C30 148.8(3) . . ?
C32 Ni1 C30 67.6(3) . . ?
C31 Ni1 C30 36.7(3) . . ?
C33 Ni1 C30 78.1(3) . . ?
C34 Ni1 C30 65.5(3) . . ?
C1 Ni1 C29 128.9(3) . . ?
C32 Ni1 C29 79.8(3) . . ?
C31 Ni1 C29 66.0(3) . . ?
C33 Ni1 C29 65.9(3) . . ?
C34 Ni1 C29 36.3(2) . . ?
C30 Ni1 C29 36.4(3) . . ?
C1 N2 C3 110.8(2) . . ?
C1 N2 C16 122.4(2) . . ?
C3 N2 C16 126.4(2) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C4 121.3(2) . . ?
C2 N1 C4 127.2(2) . . ?
N1 C1 N2 104.4(2) . . ?
N1 C1 Ni2 137.0(3) . . ?
N2 C1 Ni2 118.6(3) . . ?
N1 C1 Ni1 120.6(2) . . ?
N2 C1 Ni1 134.9(2) . . ?
C53 C52 C51 122.4(3) . . ?
C52 C51 C56 116.2(3) . . ?
C52 C51 B023 121.9(3) . . ?
C56 C51 B023 121.6(3) . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 C57 122.3(3) . . ?
C54 C53 C57 117.7(3) . . ?
C44 C43 C48 115.5(3) . . ?
C44 C43 B023 120.4(3) . . ?
C48 C43 B023 123.9(3) . . ?
C21 C16 C17 123.1(3) . . ?
C21 C16 N2 117.9(3) . . ?
C17 C16 N2 119.0(3) . . ?
C55 C56 C51 121.9(3) . . ?
C45 C44 C43 122.4(3) . . ?
C36 C35 C40 115.9(3) . . ?
C36 C35 B023 121.0(3) . . ?
C40 C35 B023 123.0(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 C49 118.8(3) . . ?
C46 C45 C49 120.3(3) . . ?
C47 C48 C43 122.7(3) . . ?
C55 C54 C53 118.7(3) . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 C58 119.4(3) . . ?
C56 C55 C58 119.8(3) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C10 120.0(3) . . ?
C4 C5 C10 122.8(3) . . ?
F8 C49 F9 106.6(2) . . ?
F8 C49 F7 106.4(2) . . ?
F9 C49 F7 105.5(3) . . ?
F8 C49 C45 113.7(3) . . ?
F9 C49 C45 111.9(2) . . ?
F7 C49 C45 112.3(2) . . ?
C37 C38 C39 118.6(3) . . ?
C47 C46 C45 118.0(3) . . ?
C18 C17 C16 116.4(3) . . ?
C18 C17 C22 121.9(3) . . ?
C16 C17 C22 121.7(3) . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 C41 119.4(3) . . ?
C36 C37 C41 119.9(3) . . ?
C5 C4 C9 122.9(3) . . ?
C5 C4 N1 118.8(3) . . ?
C9 C4 N1 118.2(3) . . ?
C39 C40 C35 122.1(3) . . ?
C37 C36 C35 122.2(3) . . ?
C3 C2 N1 106.2(3) . . ?
C59 C60 C61 122.0(3) . . ?
C46 C47 C48 120.5(3) . . ?
C46 C47 C50 119.6(3) . . ?
C48 C47 C50 119.9(3) . . ?
C64 C59 C60 115.8(3) . . ?
C64 C59 B023 120.0(3) . . ?
C60 C59 B023 124.1(3) . . ?
C2 C3 N2 107.2(3) . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 C42 120.1(3) . . ?
C40 C39 C42 119.3(3) . . ?
F18 C57 F17 107.0(3) . . ?
F18 C57 F16 106.0(3) . . ?
F17 C57 F16 104.3(3) . . ?
F18 C57 C53 113.5(3) . . ?
F17 C57 C53 113.6(3) . . ?
F16 C57 C53 111.8(3) . . ?
C17 C22 C24 112.8(3) . . ?
C17 C22 C23 111.5(3) . . ?
C24 C22 C23 109.9(3) . . ?
C19 C18 C17 121.7(3) . . ?
C20 C21 C16 117.2(3) . . ?
C20 C21 C25 120.4(3) . . ?
C16 C21 C25 122.3(3) . . ?
F14 C58 F13 107.7(3) . . ?
F14 C58 F15 105.2(4) . . ?
F13 C58 F15 103.3(3) . . ?
F14 C58 C55 112.6(3) . . ?
F13 C58 C55 114.3(3) . . ?
F15 C58 C55 112.9(3) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C13 120.7(3) . . ?
C4 C9 C13 122.1(3) . . ?
C63 C64 C59 122.7(4) . . ?
C7 C6 C5 121.3(3) . . ?
C21 C25 C27 112.8(3) . . ?
C21 C25 C26 109.5(3) . . ?
C27 C25 C26 110.8(3) . . ?
C19 C20 C21 121.5(3) . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 C65 119.9(4) . . ?
C60 C61 C65 119.8(4) . . ?
C12 C10 C5 111.6(3) . . ?
C12 C10 C11 109.0(3) . . ?
C5 C10 C11 111.1(3) . . ?
F10 C50 F12 104.5(3) . . ?
F10 C50 F11 107.0(4) . . ?
F12 C50 F11 105.1(3) . . ?
F10 C50 C47 111.9(3) . . ?
F12 C50 C47 114.4(3) . . ?
F11 C50 C47 113.2(3) . . ?
F3 C41 F1 105.2(3) . . ?
F3 C41 F2 105.4(3) . . ?
F1 C41 F2 106.5(3) . . ?
F3 C41 C37 113.2(3) . . ?
F1 C41 C37 113.7(3) . . ?
F2 C41 C37 112.2(3) . . ?
C7 C8 C9 120.8(3) . . ?
C15 C13 C9 110.1(3) . . ?
C15 C13 C14 109.1(3) . . ?
C9 C13 C14 112.5(3) . . ?
F6 C42 F5 109.4(4) . . ?
F4A C42 F6A 98.2(10) . . ?
F6 C42 F4 104.2(4) . . ?
F5 C42 F4 103.5(5) . . ?
F4A C42 F5A 101.7(9) . . ?
F6A C42 F5A 105.7(10) . . ?
F4A C42 C39 119.0(7) . . ?
F6 C42 C39 114.1(3) . . ?
F5 C42 C39 113.3(3) . . ?
F6A C42 C39 116.8(7) . . ?
F4 C42 C39 111.3(3) . . ?
F5A C42 C39 113.2(6) . . ?
C20 C19 C18 120.0(3) . . ?
C63 C62 C61 119.1(3) . . ?
C6 C7 C8 120.6(3) . . ?
C35 B023 C43 104.2(2) . . ?
C35 B023 C51 112.9(2) . . ?
C43 B023 C51 113.4(2) . . ?
C35 B023 C59 110.7(2) . . ?
C43 B023 C59 111.7(3) . . ?
C51 B023 C59 104.1(2) . . ?
C62 C63 C64 120.1(4) . . ?
C62 C63 C66 121.1(4) . . ?
C64 C63 C66 118.8(4) . . ?
C33 C34 C29 122.0(8) . . ?
C33 C34 Ni1 69.8(5) . . ?
C29 C34 Ni1 75.5(5) . . ?
F19 C65 F20 106.2(4) . . ?
F19 C65 F21 107.3(4) . . ?
F20 C65 F21 104.1(3) . . ?
F19 C65 C61 114.0(3) . . ?
F20 C65 C61 113.2(3) . . ?
F21 C65 C61 111.3(4) . . ?
C34 C29 C30 115.7(8) . . ?
C34 C29 C28 125.2(9) . . ?
C30 C29 C28 119.0(7) . . ?
C34 C29 Ni1 68.1(5) . . ?
C30 C29 Ni1 68.1(4) . . ?
C28 C29 Ni1 132.8(6) . . ?
C31 C30 C29 121.2(6) . . ?
C31 C30 Ni1 69.0(3) . . ?
C29 C30 Ni1 75.4(4) . . ?
C34 C33 C32 121.2(7) . . ?
C34 C33 Ni1 73.6(5) . . ?
C32 C33 Ni1 69.4(5) . . ?
F22 C66 F24 107.6(6) . . ?
F22 C66 F23 109.6(5) . . ?
F24 C66 F23 99.8(4) . . ?
F22 C66 C63 114.1(4) . . ?
F24 C66 C63 111.4(4) . . ?
F23 C66 C63 113.4(5) . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 Ni1 74.2(3) . . ?
C32 C31 Ni1 70.1(4) . . ?
C31 C32 C33 117.5(6) . . ?
C31 C32 Ni1 72.1(4) . . ?
C33 C32 Ni1 72.7(4) . . ?
C30A Ni2 C1 165.1(9) . . ?
C30A Ni2 C29A 39.3(6) . . ?
C1 Ni2 C29A 133.1(8) . . ?
C30A Ni2 C31A 38.6(5) . . ?
C1 Ni2 C31A 156.1(8) . . ?
C29A Ni2 C31A 66.1(7) . . ?
C30A Ni2 C32A 66.5(6) . . ?
C1 Ni2 C32A 127.4(7) . . ?
C29A Ni2 C32A 74.3(6) . . ?
C31A Ni2 C32A 34.5(3) . . ?
C30A Ni2 C34A 66.2(8) . . ?
C1 Ni2 C34A 114.1(7) . . ?
C29A Ni2 C34A 34.7(5) . . ?
C31A Ni2 C34A 72.9(7) . . ?
C32A Ni2 C34A 59.6(5) . . ?
C31A C32A C33A 117.4(6) . . ?
C31A C32A Ni2 66.1(11) . . ?
C33A C32A Ni2 86.2(11) . . ?
C32A C31A C30A 117.8(5) . . ?
C32A C31A Ni2 79.4(12) . . ?
C30A C31A Ni2 56.7(13) . . ?
C34A C33A C32A 118.7(6) . . ?
C29A C30A C31A 119.0(4) . . ?
C29A C30A C28A 120.5(4) . . ?
C31A C30A C28A 119.6(4) . . ?
C29A C30A Ni2 82.0(14) . . ?
C31A C30A Ni2 84.7(13) . . ?
C28A C30A Ni2 112.1(12) . . ?
C33A C34A C29A 118.4(5) . . ?
C33A C34A Ni2 85.7(11) . . ?
C29A C34A Ni2 62.8(13) . . ?
C30A C29A C34A 118.9(5) . . ?
C30A C29A Ni2 58.7(12) . . ?
C34A C29A Ni2 82.6(14) . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2377595'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-09-11 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C54 H72 N4 Fe'
_chemical_formula_sum            'C86 H84 B Fe F24 N4'
_chemical_formula_weight         1696.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   16.648(3)
_cell_length_b                   28.616(6)
_cell_length_c                   17.924(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90
_cell_volume                     8539(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            100193
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16763
_reflns_number_gt                10688
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1166P)²+4.4633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16763
_refine_ls_number_parameters     1296
_refine_ls_number_restraints     300
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      13.796
_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
Fe1A Fe 0.2486(3) 0.45059(17) 0.7471(3) 0.0452(5) Uani 0.650(7) 1 d . . P A 2
F19 F 0.54828(14) 0.24602(8) 0.14478(14) 0.0797(6) Uani 1 1 d . . . . .
F20 F 0.52262(16) 0.31568(9) 0.11078(13) 0.0864(7) Uani 1 1 d . . . . .
F21 F 0.61345(13) 0.30157(10) 0.19393(14) 0.0877(7) Uani 1 1 d . . . . .
N1 N 0.29985(15) 0.34877(9) 0.79594(15) 0.0504(6) Uani 1 1 d . . . . .
N2 N 0.18631(16) 0.34997(9) 0.73921(17) 0.0557(7) Uani 1 1 d . . . . .
F8 F 0.2882(2) 0.22235(10) -0.03220(14) 0.1066(9) Uani 1 1 d . . . . .
F11 F 0.30137(18) 0.05628(9) 0.2056(2) 0.1128(10) Uani 1 1 d . . . . .
F9 F 0.32201(19) 0.15195(12) -0.03613(15) 0.1093(9) Uani 1 1 d . . . . .
F7 F 0.20013(17) 0.16810(14) -0.04298(15) 0.1211(12) Uani 1 1 d . . . . .
F10 F 0.1778(2) 0.05667(10) 0.1879(2) 0.1325(13) Uani 1 1 d . . . . .
F16 F -0.05426(17) 0.25134(17) 0.3651(2) 0.1117(15) Uani 0.842(3) 1 d . . P B 1
F17 F -0.01067(17) 0.31038(10) 0.4234(3) 0.1040(13) Uani 0.842(3) 1 d . . P B 1
C4 C 0.37756(18) 0.36079(11) 0.82882(18) 0.0488(7) Uani 1 1 d . . . . .
C1 C 0.24761(18) 0.37868(11) 0.76164(17) 0.0497(7) Uani 1 1 d . . . . .
C73 C 0.4780(2) 0.29367(12) 0.22940(19) 0.0547(8) Uani 1 1 d . . . . .
C72 C 0.40108(19) 0.27608(11) 0.21613(18) 0.0501(7) Uani 1 1 d . . . . .
H72 H 0.390322 0.261160 0.169782 0.060 Uiso 1 1 calc R U . . .
F12 F 0.2229(3) 0.08245(10) 0.28839(18) 0.1366(14) Uani 1 1 d . . . . .
C80 C 0.11990(19) 0.26344(11) 0.34137(18) 0.0494(7) Uani 1 1 d . . . . .
H80 H 0.092786 0.282656 0.306061 0.059 Uiso 1 1 calc R U . . .
F18 F -0.0365(2) 0.24900(17) 0.4800(2) 0.1160(15) Uani 0.842(3) 1 d . . P B 1
F15 F 0.1881(2) 0.15074(16) 0.5413(2) 0.1137(14) Uani 0.842(3) 1 d . . P B 1
C9 C 0.4448(2) 0.36067(11) 0.78240(18) 0.0515(7) Uani 1 1 d . . . . .
C71 C 0.33935(19) 0.27944(12) 0.26787(18) 0.0534(8) Uani 1 1 d . . . . .
C5 C 0.38086(19) 0.36784(11) 0.90624(18) 0.0506(7) Uani 1 1 d . . . . .
C7 C 0.5245(2) 0.37743(12) 0.8928(2) 0.0565(8) Uani 1 1 d . . . . .
H7 H 0.575482 0.383344 0.915039 0.068 Uiso 1 1 calc R U . . .
C16 C 0.11684(19) 0.36321(11) 0.6950(2) 0.0546(8) Uani 1 1 d . . . . .
C77 C 0.5398(2) 0.28944(13) 0.1709(2) 0.0592(8) Uani 1 1 d . . . . .
C81 C 0.07915(19) 0.24941(11) 0.40500(18) 0.0492(7) Uani 1 1 d . . . . .
C63 C 0.24766(19) 0.21493(12) 0.19720(19) 0.0526(7) Uani 1 1 d . . . . .
C21 C 0.1268(2) 0.36811(11) 0.6173(2) 0.0546(8) Uani 1 1 d . . . . .
N4 N 0.2600(12) 0.5514(7) 0.8178(9) 0.057(4) Uani 0.350(7) 1 d . . P A 1
C55 C 0.2004(2) 0.30559(12) 0.20706(18) 0.0524(7) Uani 1 1 d . . . . .
C83 C 0.1958(2) 0.20827(12) 0.44623(19) 0.0569(8) Uani 1 1 d . . . . .
C79 C 0.19918(19) 0.25035(11) 0.32743(18) 0.0511(7) Uani 1 1 d . . . . .
C6 C 0.4569(2) 0.37690(12) 0.93664(19) 0.0548(8) Uani 1 1 d . . . . .
H6 H 0.462021 0.382815 0.988606 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5193(2) 0.36950(12) 0.81703(19) 0.0560(8) Uani 1 1 d . . . . .
H8 H 0.566670 0.370012 0.787841 0.067 Uiso 1 1 calc R U . . .
C64 C 0.24093(19) 0.16950(12) 0.2266(2) 0.0559(8) Uani 1 1 d . . . . .
H64 H 0.234134 0.166062 0.278894 0.067 Uiso 1 1 calc R U . . .
C82 C 0.1162(2) 0.22128(12) 0.45770(19) 0.0562(8) Uani 1 1 d . . . . .
H82 H 0.088149 0.211079 0.500665 0.067 Uiso 1 1 calc R U . . .
C86 C -0.0054(2) 0.26528(12) 0.41704(19) 0.0562(8) Uani 1 1 d . . . . .
N3 N 0.2239(12) 0.5497(7) 0.7027(9) 0.056(4) Uani 0.350(7) 1 d . . P A 1
C19 C -0.0172(2) 0.37921(14) 0.6082(2) 0.0679(10) Uani 1 1 d . . . . .
H19 H -0.063599 0.384155 0.578076 0.081 Uiso 1 1 calc R U . . .
C65 C 0.2437(2) 0.12948(12) 0.1830(2) 0.0608(9) Uani 1 1 d . . . . .
C60 C 0.2186(2) 0.35271(12) 0.2212(2) 0.0608(9) Uani 1 1 d . . . . .
H60 H 0.260878 0.359681 0.255257 0.073 Uiso 1 1 calc R U . . .
C84 C 0.2356(2) 0.22280(12) 0.38301(19) 0.0558(8) Uani 1 1 d . . . . .
H84 H 0.290045 0.213757 0.376831 0.067 Uiso 1 1 calc R U . . .
F1 F 0.2707(2) 0.44991(11) 0.1779(3) 0.179(2) Uani 1 1 d . . . . .
C20 C 0.0573(2) 0.37679(13) 0.5756(2) 0.0644(9) Uani 1 1 d . . . . .
H20 H 0.061529 0.381142 0.523199 0.077 Uiso 1 1 calc R U . . .
C2 C 0.2716(2) 0.30355(12) 0.7954(2) 0.0645(10) Uani 1 1 d . . . . .
H2 H 0.297555 0.277004 0.816312 0.077 Uiso 1 1 calc R U . . .
C67 C 0.2591(2) 0.17688(13) 0.0750(2) 0.0593(8) Uani 1 1 d . . . . .
C36A C 0.3852(7) 0.5373(8) 0.8957(7) 0.056(3) Uani 0.650(7) 1 d D . P A 2
C10 C 0.3070(2) 0.36522(12) 0.9547(2) 0.0593(8) Uani 1 1 d . . . . .
H10 H 0.266307 0.345668 0.927795 0.071 Uiso 1 1 calc R U . . .
C66 C 0.2527(2) 0.13285(13) 0.1065(2) 0.0635(9) Uani 1 1 d . . . . .
H66 H 0.254360 0.105594 0.076275 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0423(2) 0.36629(12) 0.7304(2) 0.0578(8) Uani 1 1 d . . . . .
F2 F 0.1517(2) 0.47034(11) 0.1776(3) 0.1603(17) Uani 1 1 d . . . . .
F13 F 0.2844(3) 0.14582(17) 0.4705(2) 0.1326(18) Uani 0.842(3) 1 d . . P B 1
C13 C 0.4405(2) 0.34937(13) 0.69966(19) 0.0624(9) Uani 1 1 d . . . . .
H13 H 0.385189 0.357125 0.681317 0.075 Uiso 1 1 calc R U . . .
F6 F 0.0170(3) 0.35814(12) 0.0196(2) 0.1324(15) Uani 0.842(3) 1 d D U P B 1
C68 C 0.2576(2) 0.21695(12) 0.1197(2) 0.0571(8) Uani 1 1 d . . . . .
H68 H 0.263495 0.246634 0.096718 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2914(15) 0.5418(15) 0.8856(12) 0.052(5) Uani 0.350(7) 1 d D U P A 1
C18 C -0.0246(2) 0.37451(14) 0.6841(2) 0.0649(9) Uani 1 1 d . . . . .
H18 H -0.076338 0.376881 0.705817 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2007(2) 0.30401(12) 0.7598(2) 0.0675(10) Uani 1 1 d . . . . .
H3 H 0.166828 0.277919 0.750529 0.081 Uiso 1 1 calc R U . . .
C69 C 0.2377(3) 0.08220(14) 0.2177(3) 0.0749(11) Uani 1 1 d . . . . .
C25 C 0.2075(2) 0.36229(13) 0.5802(2) 0.0650(9) Uani 1 1 d . . . . .
H25 H 0.250064 0.372623 0.616154 0.078 Uiso 1 1 calc R U . . .
C70 C 0.2663(3) 0.18079(15) -0.0079(2) 0.0715(10) Uani 1 1 d . . . . .
F3 F 0.2040(4) 0.44692(12) 0.2767(3) 0.178(2) Uani 1 1 d . . . . .
C32 C 0.2399(8) 0.5349(13) 0.9467(13) 0.060(6) Uani 0.350(7) 1 d D . P A 1
C74 C 0.4966(2) 0.31484(15) 0.2968(2) 0.0742(11) Uani 1 1 d . . . . .
H74 H 0.548725 0.327131 0.306015 0.089 Uiso 1 1 calc R U . . .
C35 C 0.4001(18) 0.5269(10) 0.9554(14) 0.065(6) Uani 0.350(7) 1 d D U P A 1
H35 H 0.454560 0.517036 0.958747 0.078 Uiso 0.350(7) 1 calc R U P A 1
C56 C 0.1373(2) 0.29826(13) 0.1568(2) 0.0619(9) Uani 1 1 d . . . . .
H56 H 0.120557 0.267211 0.146226 0.074 Uiso 1 1 calc R U . . .
F24 F 0.52992(16) 0.3436(2) 0.4393(2) 0.157(2) Uani 0.842(3) 1 d D U P B 1
C22 C 0.042(2) 0.3551(13) 0.816(2) 0.052(5) Uani 0.350(7) 1 d . . P A 1
H22 H 0.090722 0.336609 0.828872 0.062 Uiso 0.350(7) 1 calc R U P A 1
C59 C 0.1778(2) 0.38959(13) 0.1878(2) 0.0650(9) Uani 1 1 d . . . . .
C43 C 0.2119(3) 0.53423(13) 0.6127(3) 0.0780(13) Uani 1 1 d . . . . .
C47 C 0.1008(3) 0.52606(16) 0.5299(3) 0.0856(14) Uani 1 1 d . . . . .
H47 H 0.044757 0.526466 0.519532 0.103 Uiso 1 1 calc R U . . .
C15 C 0.2376(3) 0.17827(16) 0.5024(2) 0.0755(11) Uani 1 1 d . . . . .
C44 C 0.2665(3) 0.52491(15) 0.5561(3) 0.0851(13) Uani 1 1 d . . . . .
B1 B 0.2466(2) 0.26247(14) 0.2499(2) 0.0514(8) Uani 1 1 d . . . . .
C48 C 0.1281(3) 0.53509(14) 0.6020(2) 0.0751(12) Uani 1 1 d . . . . .
C58 C 0.1174(3) 0.38088(14) 0.1373(2) 0.0760(11) Uani 1 1 d . . . . .
H58 H 0.088971 0.405533 0.113333 0.091 Uiso 1 1 calc R U . . .
C76 C 0.3599(2) 0.30122(16) 0.3351(2) 0.0734(11) Uani 1 1 d . . . . .
H76 H 0.319764 0.305013 0.372027 0.088 Uiso 1 1 calc R U . . .
C57 C 0.0996(2) 0.33424(14) 0.1227(2) 0.0788(12) Uani 1 1 d D . . . .
F23 F 0.4232(3) 0.38367(16) 0.4276(3) 0.187(2) Uani 0.842(3) 1 d D U P B 1
C45 C 0.2341(3) 0.51537(15) 0.4862(3) 0.0890(14) Uani 1 1 d . . . . .
H45 H 0.268850 0.507795 0.446200 0.107 Uiso 1 1 calc R U . . .
C40A C 0.4480(8) 0.5390(5) 0.8347(9) 0.068(4) Uani 0.650(7) 1 d D . P A 2
H40A H 0.422958 0.555858 0.791504 0.082 Uiso 0.650(7) 1 calc R U P A 2
C33A C 0.2619(7) 0.5334(5) 0.9967(6) 0.067(3) Uani 0.650(7) 1 d D . P A 2
H33A H 0.220496 0.532787 1.032935 0.080 Uiso 0.650(7) 1 calc R U P A 2
C62 C 0.2009(3) 0.43858(16) 0.2047(4) 0.0952(15) Uani 1 1 d . . . . .
C46 C 0.1531(3) 0.51666(17) 0.4740(3) 0.0909(15) Uani 1 1 d . . . . .
H46 H 0.132800 0.510856 0.425192 0.109 Uiso 1 1 calc R U . . .
C75 C 0.4377(2) 0.31765(16) 0.35012(19) 0.0886(15) Uani 1 1 d D . . . .
C11 C 0.3228(3) 0.34258(16) 1.0300(2) 0.0811(12) Uani 1 1 d . . . . .
H11A H 0.355856 0.363451 1.060823 0.122 Uiso 1 1 calc R U . . .
H11B H 0.351052 0.312897 1.022873 0.122 Uiso 1 1 calc R U . . .
H11C H 0.271559 0.336772 1.054989 0.122 Uiso 1 1 calc R U . . .
C34A C 0.3425(7) 0.5309(6) 1.0209(6) 0.066(3) Uani 0.650(7) 1 d D . P A 2
H34A H 0.353656 0.525860 1.072357 0.079 Uiso 0.650(7) 1 calc R U P A 2
F14 F 0.2821(6) 0.20074(15) 0.5479(5) 0.215(4) Uani 0.842(3) 1 d . . P B 1
F4 F -0.0310(3) 0.3095(2) 0.0961(3) 0.191(2) Uani 0.842(3) 1 d D U P B 1
C42A C 0.4655(9) 0.4894(5) 0.8081(9) 0.086(5) Uani 0.650(7) 1 d D . P A 2
H42A H 0.484188 0.471620 0.851525 0.129 Uiso 0.650(7) 1 d R U P A 2
H42B H 0.507148 0.489310 0.769725 0.129 Uiso 0.650(7) 1 d R U P A 2
H42C H 0.416428 0.475100 0.787975 0.129 Uiso 0.650(7) 1 d R U P A 2
C85 C 0.5010(3) 0.37757(19) 0.6533(2) 0.0950(15) Uani 1 1 d . . . . .
H85A H 0.500926 0.410189 0.670002 0.143 Uiso 1 1 calc R U . . .
H85B H 0.485650 0.376151 0.600491 0.143 Uiso 1 1 calc R U . . .
H85C H 0.554826 0.364339 0.660031 0.143 Uiso 1 1 calc R U . . .
F22 F 0.4187(3) 0.3182(2) 0.48010(18) 0.180(2) Uani 0.842(3) 1 d D U P B 1
C52 C 0.0698(3) 0.54479(17) 0.6633(3) 0.0938(15) Uani 1 1 d . . . . .
H52 H 0.100522 0.558658 0.706053 0.113 Uiso 1 1 calc R U . . .
C41A C 0.5227(7) 0.5665(5) 0.8566(8) 0.073(2) Uani 0.650(7) 1 d D . P A 2
H41A H 0.506813 0.596764 0.877387 0.110 Uiso 0.650(7) 1 calc R U P A 2
H41B H 0.555967 0.571530 0.812430 0.110 Uiso 0.650(7) 1 calc R U P A 2
H41C H 0.553423 0.548935 0.894049 0.110 Uiso 0.650(7) 1 calc R U P A 2
C29 C 0.2492(10) 0.5966(5) 0.7945(10) 0.069(4) Uani 0.350(7) 1 d . . P A 1
H29 H 0.257309 0.623713 0.824358 0.083 Uiso 0.350(7) 1 calc R U P A 1
C27 C 0.2234(4) 0.31195(17) 0.5600(4) 0.1122(19) Uani 1 1 d . . . . .
H27A H 0.221123 0.292623 0.605075 0.168 Uiso 1 1 calc R U . . .
H27B H 0.276800 0.309297 0.537726 0.168 Uiso 1 1 calc R U . . .
H27C H 0.182700 0.301241 0.524130 0.168 Uiso 1 1 calc R U . . .
C53 C 0.0307(3) 0.49900(18) 0.6909(3) 0.1025(16) Uani 1 1 d . . . . .
H53A H -0.002106 0.485499 0.650724 0.154 Uiso 1 1 calc R U . . .
H53B H -0.003255 0.505691 0.733968 0.154 Uiso 1 1 calc R U . . .
H53C H 0.072833 0.476779 0.705406 0.154 Uiso 1 1 calc R U . . .
C12 C 0.2711(3) 0.41298(17) 0.9655(3) 0.1017(17) Uani 1 1 d . . . . .
H12A H 0.309979 0.433120 0.991338 0.153 Uiso 1 1 calc R U . . .
H12B H 0.222305 0.410379 0.995460 0.153 Uiso 1 1 calc R U . . .
H12C H 0.257665 0.426556 0.916805 0.153 Uiso 1 1 calc R U . . .
C30 C 0.2257(10) 0.5965(5) 0.7237(10) 0.071(4) Uani 0.350(7) 1 d . . P A 1
H30 H 0.212711 0.622777 0.693588 0.085 Uiso 0.350(7) 1 calc R U P A 1
C49 C 0.3574(3) 0.5247(2) 0.5697(4) 0.1097(18) Uani 1 1 d . . . . .
H49 H 0.368461 0.544306 0.614780 0.132 Uiso 1 1 calc R U . . .
C14 C 0.4550(5) 0.29756(18) 0.6862(3) 0.123(2) Uani 1 1 d . . . . .
H14A H 0.509785 0.289473 0.701742 0.184 Uiso 1 1 calc R U . . .
H14B H 0.447909 0.290631 0.633007 0.184 Uiso 1 1 calc R U . . .
H14C H 0.416518 0.279201 0.715177 0.184 Uiso 1 1 calc R U . . .
C78 C 0.4521(2) 0.34151(18) 0.4243(3) 0.143(2) Uani 1 1 d D U . . .
C24A C -0.0242(15) 0.3256(12) 0.8326(15) 0.159(11) Uani 0.650(7) 1 d . . P A 2
H24A H -0.041759 0.328789 0.884398 0.238 Uiso 0.650(7) 1 calc R U P A 2
H24B H 0.006567 0.296669 0.827056 0.238 Uiso 0.650(7) 1 calc R U P A 2
H24C H -0.071333 0.324726 0.799487 0.238 Uiso 0.650(7) 1 calc R U P A 2
C37 C 0.1491(7) 0.5404(4) 0.9409(7) 0.079(4) Uani 0.350(7) 1 d D . P A 1
H37 H 0.137992 0.565295 0.902994 0.095 Uiso 0.350(7) 1 calc R U P A 1
C61 C 0.0358(3) 0.32345(16) 0.0635(3) 0.141(2) Uani 1 1 d D U . . .
C26 C 0.2153(4) 0.3915(2) 0.5090(4) 0.124(2) Uani 1 1 d . . . . .
H26A H 0.182331 0.377659 0.469259 0.186 Uiso 1 1 calc R U . . .
H26B H 0.271597 0.392182 0.493543 0.186 Uiso 1 1 calc R U . . .
H26C H 0.196896 0.423484 0.518717 0.186 Uiso 1 1 calc R U . . .
F5 F 0.0579(4) 0.28829(19) 0.0203(3) 0.209(3) Uani 0.842(3) 1 d D U P B 1
C54 C 0.0041(4) 0.5798(2) 0.6403(4) 0.127(2) Uani 1 1 d . . . . .
H54A H 0.028316 0.605675 0.612531 0.191 Uiso 1 1 calc R U . . .
H54B H -0.022099 0.592058 0.685022 0.191 Uiso 1 1 calc R U . . .
H54C H -0.035839 0.564082 0.608678 0.191 Uiso 1 1 calc R U . . .
C50 C 0.3881(4) 0.4769(3) 0.5853(5) 0.153(3) Uani 1 1 d . . . . .
H50A H 0.353992 0.461837 0.622669 0.230 Uiso 1 1 calc R U . . .
H50B H 0.443283 0.478825 0.604370 0.230 Uiso 1 1 calc R U . . .
H50C H 0.387099 0.458435 0.539257 0.230 Uiso 1 1 calc R U . . .
C38 C 0.1092(10) 0.4958(5) 0.9134(12) 0.105(6) Uani 0.350(7) 1 d D . P A 1
H38A H 0.112810 0.471858 0.952335 0.157 Uiso 0.350(7) 1 calc R U P A 1
H38B H 0.136495 0.484803 0.868476 0.157 Uiso 0.350(7) 1 calc R U P A 1
H38C H 0.052640 0.502084 0.901718 0.157 Uiso 0.350(7) 1 calc R U P A 1
C51 C 0.4041(4) 0.5466(2) 0.5031(5) 0.148(3) Uani 1 1 d . . . . .
H51A H 0.461492 0.548079 0.515515 0.222 Uiso 1 1 calc R U . . .
H51B H 0.383925 0.578217 0.493382 0.222 Uiso 1 1 calc R U . . .
H51C H 0.396315 0.527281 0.458452 0.222 Uiso 1 1 calc R U . . .
C23 C 0.0507(8) 0.4055(5) 0.8513(7) 0.070(4) Uani 0.350(7) 1 d . . P A 1
H23A H 0.103486 0.418328 0.838740 0.105 Uiso 0.350(7) 1 calc R U P A 1
H23B H 0.045763 0.403492 0.905687 0.105 Uiso 0.350(7) 1 calc R U P A 1
H23C H 0.008541 0.425998 0.831364 0.105 Uiso 0.350(7) 1 calc R U P A 1
F13A F 0.3128(9) 0.1787(7) 0.4973(9) 0.065(4) Uiso 0.158(3) 1 d . . P B 2
F22A F 0.5062(11) 0.3741(6) 0.4195(7) 0.169(5) Uiso 0.158(3) 1 d D U P B 2
F16A F -0.0397(9) 0.2914(6) 0.3558(8) 0.069(4) Uiso 0.158(3) 1 d . . P B 2
F24A F 0.3826(7) 0.3623(8) 0.4420(9) 0.172(5) Uiso 0.158(3) 1 d D U P B 2
F23A F 0.4705(15) 0.3124(4) 0.4767(5) 0.177(5) Uiso 0.158(3) 1 d D U P B 2
F17A F -0.0201(10) 0.2920(7) 0.4689(10) 0.074(4) Uiso 0.158(3) 1 d . . P B 2
F18A F -0.0595(9) 0.2348(5) 0.4263(11) 0.066(4) Uiso 0.158(3) 1 d . . P B 2
F14A F 0.2239(10) 0.1931(6) 0.5696(9) 0.065(4) Uiso 0.158(3) 1 d . . P B 2
Fe1 Fe 0.2599(5) 0.4464(3) 0.7599(5) 0.0420(8) Uani 0.350(7) 1 d . . P A 1
C22A C 0.0253(12) 0.3648(7) 0.8132(13) 0.057(3) Uani 0.650(7) 1 d . . P A 2
H22A H 0.077903 0.361039 0.839918 0.068 Uiso 0.650(7) 1 calc R U P A 2
C24 C -0.0330(16) 0.3272(16) 0.841(2) 0.089(9) Uani 0.350(7) 1 d . . P A 1
H24D H -0.080427 0.347470 0.839768 0.134 Uiso 0.350(7) 1 calc R U P A 1
H24E H -0.024558 0.315844 0.892402 0.134 Uiso 0.350(7) 1 calc R U P A 1
H24F H -0.041301 0.300541 0.807830 0.134 Uiso 0.350(7) 1 calc R U P A 1
C23A C -0.0162(9) 0.4063(4) 0.8457(5) 0.128(4) Uani 0.650(7) 1 d . . P A 2
H23D H -0.073026 0.405766 0.831163 0.192 Uiso 0.650(7) 1 calc R U P A 2
H23E H 0.008845 0.434932 0.827139 0.192 Uiso 0.650(7) 1 calc R U P A 2
H23F H -0.011591 0.405261 0.900258 0.192 Uiso 0.650(7) 1 calc R U P A 2
N4A N 0.2822(6) 0.5502(4) 0.7936(5) 0.0480(17) Uani 0.650(7) 1 d . . P A 2
N3A N 0.2482(6) 0.5475(4) 0.6783(5) 0.0523(18) Uani 0.650(7) 1 d . . P A 2
C29A C 0.2856(5) 0.5955(3) 0.7673(5) 0.0593(19) Uani 0.650(7) 1 d . . P A 2
H29A H 0.300622 0.622486 0.794850 0.071 Uiso 0.650(7) 1 calc R U P A 2
C30A C 0.2636(5) 0.5940(3) 0.6957(5) 0.0609(18) Uani 0.650(7) 1 d . . P A 2
H30A H 0.259209 0.619908 0.662684 0.073 Uiso 0.650(7) 1 calc R U P A 2
C28 C 0.2553(2) 0.51958(12) 0.7454(2) 0.0668(10) Uani 1 1 d . . . . .
C36 C 0.3746(15) 0.5381(15) 0.8824(16) 0.060(5) Uani 0.350(7) 1 d D U P A 1
C31A C 0.3054(7) 0.5379(8) 0.8715(8) 0.056(3) Uani 0.650(7) 1 d D . P A 2
C32A C 0.2408(4) 0.5366(7) 0.9216(7) 0.060(3) Uani 0.650(7) 1 d D . P A 2
C35A C 0.4064(8) 0.5355(5) 0.9719(6) 0.062(3) Uani 0.650(7) 1 d D . P A 2
H35A H 0.460548 0.537288 0.988587 0.075 Uiso 0.650(7) 1 calc R U P A 2
C40 C 0.4366(16) 0.5402(10) 0.8206(18) 0.073(7) Uani 0.350(7) 1 d D U P A 1
H40 H 0.409749 0.553280 0.775115 0.088 Uiso 0.350(7) 1 calc R U P A 1
C33 C 0.2763(18) 0.5255(10) 1.0151(14) 0.073(6) Uani 0.350(7) 1 d D . P A 1
H33 H 0.244128 0.517676 1.056774 0.088 Uiso 0.350(7) 1 calc R U P A 1
C34 C 0.3605(18) 0.5275(15) 1.0233(16) 0.115(12) Uani 0.350(7) 1 d D . P A 1
H34 H 0.387277 0.529162 1.070277 0.137 Uiso 0.350(7) 1 calc R U P A 1
C42 C 0.4702(14) 0.4924(10) 0.801(2) 0.109(14) Uani 0.350(7) 1 d D . P A 1
H42D H 0.495281 0.478352 0.845010 0.164 Uiso 0.350(7) 1 calc R U P A 1
H42E H 0.510452 0.495784 0.761460 0.164 Uiso 0.350(7) 1 calc R U P A 1
H42F H 0.426561 0.472210 0.782873 0.164 Uiso 0.350(7) 1 calc R U P A 1
C41 C 0.511(2) 0.5694(12) 0.837(2) 0.158(18) Uani 0.350(7) 1 d D . P A 1
H41D H 0.507394 0.583017 0.886646 0.237 Uiso 0.350(7) 1 calc R U P A 1
H41E H 0.514921 0.594564 0.799621 0.237 Uiso 0.350(7) 1 calc R U P A 1
H41F H 0.558924 0.549591 0.833781 0.237 Uiso 0.350(7) 1 calc R U P A 1
C37A C 0.1526(3) 0.5357(2) 0.8986(4) 0.0667(19) Uani 0.650(7) 1 d D . P A 2
H37A H 0.148607 0.518226 0.850390 0.080 Uiso 0.650(7) 1 calc R U P A 2
C39A C 0.0975(5) 0.5117(3) 0.9540(5) 0.096(3) Uani 0.650(7) 1 d D . P A 2
H39A H 0.096855 0.529553 1.000676 0.144 Uiso 0.650(7) 1 calc R U P A 2
H39B H 0.117109 0.480029 0.963853 0.144 Uiso 0.650(7) 1 calc R U P A 2
H39C H 0.042967 0.510185 0.933140 0.144 Uiso 0.650(7) 1 calc R U P A 2
C38A C 0.1230(4) 0.5852(2) 0.8843(5) 0.099(3) Uani 0.650(7) 1 d D . P A 2
H38D H 0.070562 0.584074 0.859226 0.148 Uiso 0.650(7) 1 calc R U P A 2
H38E H 0.161469 0.601674 0.852591 0.148 Uiso 0.650(7) 1 calc R U P A 2
H38F H 0.117988 0.601744 0.931913 0.148 Uiso 0.650(7) 1 calc R U P A 2
C39 C 0.1050(10) 0.5540(5) 1.0118(8) 0.105(5) Uani 0.350(7) 1 d D . P A 1
H39D H 0.047181 0.555379 1.001585 0.158 Uiso 0.350(7) 1 calc R U P A 1
H39E H 0.123865 0.584637 1.028897 0.158 Uiso 0.350(7) 1 calc R U P A 1
H39F H 0.115694 0.530612 1.050632 0.158 Uiso 0.350(7) 1 calc R U P A 1
F5A F 0.0674(9) 0.3286(9) -0.0033(3) 0.178(5) Uiso 0.158(3) 1 d D U P B 2
F6A F -0.0229(11) 0.3538(6) 0.0692(16) 0.169(5) Uiso 0.158(3) 1 d D U P B 2
F4A F 0.0071(11) 0.2818(4) 0.0689(10) 0.124(5) Uiso 0.158(3) 1 d D U P B 2
F15A F 0.2171(13) 0.1394(7) 0.5025(12) 0.085(5) Uiso 0.158(3) 1 d . . P B 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
Fe1A C28 1.978(6) . ?
Fe1A C1 2.074(6) . ?
F19 C77 1.336(4) . ?
F20 C77 1.342(4) . ?
F21 C77 1.337(4) . ?
N1 C1 1.363(4) . ?
N1 C2 1.377(4) . ?
N1 C4 1.459(4) . ?
N2 C1 1.368(4) . ?
N2 C3 1.387(4) . ?
N2 C16 1.447(4) . ?
F8 C70 1.319(5) . ?
F11 C69 1.314(5) . ?
F9 C70 1.343(5) . ?
F7 C70 1.315(4) . ?
F10 C69 1.343(5) . ?
F16 C86 1.295(4) . ?
F17 C86 1.299(4) . ?
C4 C9 1.400(5) . ?
C4 C5 1.403(5) . ?
C1 Fe1 1.950(10) . ?
C73 C74 1.384(5) . ?
C73 C72 1.395(4) . ?
C73 C77 1.479(5) . ?
C72 C71 1.393(5) . ?
F12 C69 1.292(5) . ?
C80 C81 1.391(4) . ?
C80 C79 1.396(4) . ?
F18 C86 1.330(4) . ?
F15 C15 1.339(6) . ?
C9 C8 1.405(5) . ?
C9 C13 1.519(5) . ?
C71 C76 1.398(5) . ?
C71 B1 1.647(5) . ?
C5 C6 1.398(4) . ?
C5 C10 1.512(5) . ?
C7 C6 1.378(5) . ?
C7 C8 1.379(5) . ?
C16 C17 1.401(5) . ?
C16 C21 1.412(5) . ?
C81 C82 1.383(5) . ?
C81 C86 1.497(5) . ?
C63 C68 1.400(5) . ?
C63 C64 1.408(5) . ?
C63 B1 1.657(5) . ?
C21 C20 1.395(5) . ?
C21 C25 1.512(5) . ?
N4 C31 1.35(3) . ?
N4 C29 1.37(3) . ?
N4 C28 1.586(18) . ?
C55 C56 1.394(5) . ?
C55 C60 1.405(5) . ?
C55 B1 1.643(5) . ?
C83 C84 1.381(5) . ?
C83 C82 1.393(5) . ?
C83 C15 1.491(5) . ?
C79 C84 1.404(5) . ?
C79 B1 1.640(5) . ?
C64 C65 1.387(5) . ?
C86 F17A 1.230(16) . ?
C86 F18A 1.265(14) . ?
C86 F16A 1.442(15) . ?
N3 C28 1.26(2) . ?
N3 C30 1.39(2) . ?
N3 C43 1.685(17) . ?
C19 C18 1.374(5) . ?
C19 C20 1.377(5) . ?
C65 C66 1.384(5) . ?
C65 C69 1.493(6) . ?
C60 C59 1.388(5) . ?
F1 C62 1.303(6) . ?
C2 C3 1.336(5) . ?
C67 C66 1.385(5) . ?
C67 C68 1.400(5) . ?
C67 C70 1.496(6) . ?
C36A C31A 1.394(5) . ?
C36A C35A 1.409(5) . ?
C36A C40A 1.520(5) . ?
C10 C12 1.505(6) . ?
C10 C11 1.519(5) . ?
C17 C18 1.404(5) . ?
C17 C22A 1.51(2) . ?
C17 C22 1.57(4) . ?
F2 C62 1.314(6) . ?
F13 C15 1.343(6) . ?
C13 C14 1.522(6) . ?
C13 C85 1.538(6) . ?
F6 C61 1.303(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.410(5) . ?
C25 C27 1.509(6) . ?
C25 C26 1.532(7) . ?
F3 C62 1.313(7) . ?
C32 C33 1.390(5) . ?
C32 C37 1.522(5) . ?
C74 C75 1.377(5) . ?
C35 C34 1.390(5) . ?
C35 C36 1.409(5) . ?
C56 C57 1.350(5) . ?
F24 C78 1.323(4) . ?
C22 C24 1.55(6) . ?
C22 C23 1.58(4) . ?
C59 C58 1.371(6) . ?
C59 C62 1.484(6) . ?
C43 N3A 1.372(11) . ?
C43 C44 1.393(7) . ?
C43 C48 1.406(6) . ?
C47 C46 1.359(7) . ?
C47 C48 1.391(6) . ?
C15 F15A 1.165(19) . ?
C15 F13A 1.256(16) . ?
C15 F14 1.272(6) . ?
C15 F14A 1.300(17) . ?
C44 C45 1.387(7) . ?
C44 C49 1.531(7) . ?
C48 C52 1.498(7) . ?
C58 C57 1.391(6) . ?
C76 C75 1.401(5) . ?
C57 C61 1.528(6) . ?
F23 C78 1.301(4) . ?
C45 C46 1.365(7) . ?
C40A C41A 1.520(5) . ?
C40A C42A 1.525(5) . ?
C33A C32A 1.392(5) . ?
C33A C34A 1.410(5) . ?
C75 C78 1.513(5) . ?
C34A C35A 1.390(5) . ?
F4 C61 1.322(4) . ?
F22 C78 1.328(4) . ?
C52 C54 1.538(7) . ?
C52 C53 1.546(6) . ?
C29 C30 1.33(2) . ?
C49 C50 1.487(8) . ?
C49 C51 1.562(9) . ?
C78 F23A 1.291(4) . ?
C78 F22A 1.300(5) . ?
C78 F24A 1.340(5) . ?
C24A C22A 1.44(4) . ?
C37 C38 1.519(5) . ?
C37 C39 1.522(5) . ?
C61 F4A 1.287(5) . ?
C61 F6A 1.314(5) . ?
C61 F5A 1.320(5) . ?
C61 F5 1.323(4) . ?
Fe1 C28 2.111(9) . ?
C22A C23A 1.494(19) . ?
N4A C28 1.309(11) . ?
N4A C29A 1.380(13) . ?
N4A C31A 1.488(18) . ?
N3A C30A 1.391(13) . ?
N3A C28 1.447(10) . ?
C29A C30A 1.332(12) . ?
C36 C40 1.520(5) . ?
C31A C32A 1.407(5) . ?
C32A C37A 1.521(5) . ?
C40 C41 1.521(5) . ?
C40 C42 1.523(5) . ?
C33 C34 1.409(5) . ?
C37A C38A 1.520(5) . ?
C37A C39A 1.521(5) . ?

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
C28 Fe1A C1 173.1(3) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C4 126.5(3) . . ?
C2 N1 C4 121.8(3) . . ?
C1 N2 C3 111.3(3) . . ?
C1 N2 C16 126.5(3) . . ?
C3 N2 C16 122.0(3) . . ?
C9 C4 C5 124.2(3) . . ?
C9 C4 N1 118.1(3) . . ?
C5 C4 N1 117.5(3) . . ?
N1 C1 N2 103.1(3) . . ?
N1 C1 Fe1 124.4(3) . . ?
N2 C1 Fe1 132.1(3) . . ?
N1 C1 Fe1A 132.4(2) . . ?
N2 C1 Fe1A 124.4(2) . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 C77 120.2(3) . . ?
C72 C73 C77 119.4(3) . . ?
C71 C72 C73 122.9(3) . . ?
C81 C80 C79 122.5(3) . . ?
C4 C9 C8 116.4(3) . . ?
C4 C9 C13 123.2(3) . . ?
C8 C9 C13 120.3(3) . . ?
C72 C71 C76 115.3(3) . . ?
C72 C71 B1 123.0(3) . . ?
C76 C71 B1 121.5(3) . . ?
C6 C5 C4 116.1(3) . . ?
C6 C5 C10 121.5(3) . . ?
C4 C5 C10 122.3(3) . . ?
C6 C7 C8 120.9(3) . . ?
C17 C16 C21 123.5(3) . . ?
C17 C16 N2 118.4(3) . . ?
C21 C16 N2 117.8(3) . . ?
F19 C77 F21 104.5(3) . . ?
F19 C77 F20 105.2(3) . . ?
F21 C77 F20 107.0(3) . . ?
F19 C77 C73 113.6(3) . . ?
F21 C77 C73 113.6(3) . . ?
F20 C77 C73 112.3(3) . . ?
C82 C81 C80 120.7(3) . . ?
C82 C81 C86 119.6(3) . . ?
C80 C81 C86 119.7(3) . . ?
C68 C63 C64 114.8(3) . . ?
C68 C63 B1 122.2(3) . . ?
C64 C63 B1 122.9(3) . . ?
C20 C21 C16 116.3(3) . . ?
C20 C21 C25 121.3(3) . . ?
C16 C21 C25 122.3(3) . . ?
C31 N4 C29 121(2) . . ?
C31 N4 C28 130(2) . . ?
C29 N4 C28 106.7(14) . . ?
C56 C55 C60 114.9(3) . . ?
C56 C55 B1 122.5(3) . . ?
C60 C55 B1 122.5(3) . . ?
C84 C83 C82 120.2(3) . . ?
C84 C83 C15 120.2(3) . . ?
C82 C83 C15 119.6(3) . . ?
C80 C79 C84 115.3(3) . . ?
C80 C79 B1 123.8(3) . . ?
C84 C79 B1 120.7(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C8 C9 120.9(3) . . ?
C65 C64 C63 123.2(3) . . ?
C81 C82 C83 118.4(3) . . ?
F17A C86 F18A 100.6(12) . . ?
F16 C86 F17 109.1(4) . . ?
F16 C86 F18 104.9(4) . . ?
F17 C86 F18 104.3(4) . . ?
F17A C86 F16A 100.0(11) . . ?
F18A C86 F16A 100.3(10) . . ?
F17A C86 C81 119.4(8) . . ?
F18A C86 C81 118.7(7) . . ?
F16 C86 C81 112.9(3) . . ?
F17 C86 C81 112.2(3) . . ?
F18 C86 C81 112.9(3) . . ?
F16A C86 C81 114.5(6) . . ?
C28 N3 C30 119.1(15) . . ?
C28 N3 C43 116.5(13) . . ?
C30 N3 C43 121.0(14) . . ?
C18 C19 C20 120.3(3) . . ?
C66 C65 C64 120.3(3) . . ?
C66 C65 C69 119.0(3) . . ?
C64 C65 C69 120.7(4) . . ?
C59 C60 C55 123.2(4) . . ?
C83 C84 C79 123.0(3) . . ?
C19 C20 C21 121.8(4) . . ?
C3 C2 N1 107.1(3) . . ?
C66 C67 C68 120.6(3) . . ?
C66 C67 C70 118.7(3) . . ?
C68 C67 C70 120.7(4) . . ?
C31A C36A C35A 122.2(13) . . ?
C31A C36A C40A 115.8(10) . . ?
C35A C36A C40A 122.0(11) . . ?
C12 C10 C5 110.8(3) . . ?
C12 C10 C11 109.8(4) . . ?
C5 C10 C11 113.3(3) . . ?
C65 C66 C67 118.5(3) . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C22A 127.9(8) . . ?
C18 C17 C22A 115.6(7) . . ?
C16 C17 C22 116.4(13) . . ?
C18 C17 C22 126.9(14) . . ?
C9 C13 C14 110.8(3) . . ?
C9 C13 C85 112.9(3) . . ?
C14 C13 C85 108.7(4) . . ?
C67 C68 C63 122.5(3) . . ?
N4 C31 C36 111.0(18) . . ?
N4 C31 C32 120(2) . . ?
C36 C31 C32 129(2) . . ?
C19 C18 C17 121.7(4) . . ?
C2 C3 N2 106.7(3) . . ?
F12 C69 F11 109.0(4) . . ?
F12 C69 F10 104.3(4) . . ?
F11 C69 F10 103.0(4) . . ?
F12 C69 C65 114.7(3) . . ?
F11 C69 C65 112.7(4) . . ?
F10 C69 C65 112.3(4) . . ?
C27 C25 C21 111.7(3) . . ?
C27 C25 C26 107.8(4) . . ?
C21 C25 C26 112.8(4) . . ?
F7 C70 F8 108.9(4) . . ?
F7 C70 F9 103.3(3) . . ?
F8 C70 F9 103.7(4) . . ?
F7 C70 C67 112.3(3) . . ?
F8 C70 C67 114.8(3) . . ?
F9 C70 C67 112.9(4) . . ?
C33 C32 C31 117(2) . . ?
C33 C32 C37 120.5(19) . . ?
C31 C32 C37 122.8(18) . . ?
C75 C74 C73 118.4(3) . . ?
C34 C35 C36 132(3) . . ?
C57 C56 C55 121.6(3) . . ?
C24 C22 C17 114(3) . . ?
C24 C22 C23 116(3) . . ?
C17 C22 C23 102(2) . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 C62 119.6(4) . . ?
C60 C59 C62 120.3(4) . . ?
N3A C43 C44 113.1(5) . . ?
N3A C43 C48 122.8(6) . . ?
C44 C43 C48 123.8(4) . . ?
C44 C43 N3 132.5(7) . . ?
C48 C43 N3 103.6(8) . . ?
C46 C47 C48 121.0(5) . . ?
F15A C15 F13A 107.6(13) . . ?
F15A C15 F14A 105.0(13) . . ?
F13A C15 F14A 104.2(11) . . ?
F14 C15 F15 108.7(6) . . ?
F14 C15 F13 106.6(6) . . ?
F15 C15 F13 100.1(4) . . ?
F15A C15 C83 114.6(10) . . ?
F13A C15 C83 113.9(8) . . ?
F14 C15 C83 114.1(4) . . ?
F14A C15 C83 110.7(8) . . ?
F15 C15 C83 113.9(4) . . ?
F13 C15 C83 112.4(4) . . ?
C45 C44 C43 116.3(4) . . ?
C45 C44 C49 121.4(6) . . ?
C43 C44 C49 122.3(5) . . ?
C79 B1 C55 109.1(3) . . ?
C79 B1 C71 110.7(3) . . ?
C55 B1 C71 107.8(3) . . ?
C79 B1 C63 108.5(3) . . ?
C55 B1 C63 110.9(3) . . ?
C71 B1 C63 109.9(3) . . ?
C47 C48 C43 116.1(5) . . ?
C47 C48 C52 120.5(4) . . ?
C43 C48 C52 123.4(4) . . ?
C59 C58 C57 116.9(4) . . ?
C71 C76 C75 122.3(3) . . ?
C56 C57 C58 123.3(3) . . ?
C56 C57 C61 118.6(3) . . ?
C58 C57 C61 118.0(4) . . ?
C46 C45 C44 121.1(6) . . ?
C36A C40A C41A 113.4(11) . . ?
C36A C40A C42A 109.2(14) . . ?
C41A C40A C42A 113.9(12) . . ?
C32A C33A C34A 122.2(9) . . ?
F1 C62 F3 106.8(6) . . ?
F1 C62 F2 104.2(5) . . ?
F3 C62 F2 105.0(5) . . ?
F1 C62 C59 113.0(4) . . ?
F3 C62 C59 112.4(5) . . ?
F2 C62 C59 114.7(5) . . ?
C47 C46 C45 121.7(5) . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 C78 121.8(3) . . ?
C76 C75 C78 117.4(3) . . ?
C35A C34A C33A 122.1(11) . . ?
C48 C52 C54 112.8(4) . . ?
C48 C52 C53 110.7(4) . . ?
C54 C52 C53 109.8(5) . . ?
C30 C29 N4 108.9(15) . . ?
C29 C30 N3 105.6(14) . . ?
C50 C49 C44 111.8(5) . . ?
C50 C49 C51 110.0(6) . . ?
C44 C49 C51 112.0(5) . . ?
F23A C78 F22A 110.5(5) . . ?
F23 C78 F24 108.1(4) . . ?
F23 C78 F22 106.0(4) . . ?
F24 C78 F22 106.5(4) . . ?
F23A C78 F24A 108.4(5) . . ?
F22A C78 F24A 107.3(5) . . ?
F23A C78 C75 112.5(5) . . ?
F22A C78 C75 111.7(5) . . ?
F23 C78 C75 113.7(4) . . ?
F24 C78 C75 110.4(3) . . ?
F22 C78 C75 111.8(3) . . ?
F24A C78 C75 106.0(4) . . ?
C38 C37 C32 111.5(17) . . ?
C38 C37 C39 105.8(13) . . ?
C32 C37 C39 117.0(14) . . ?
F4A C61 F6A 109.2(5) . . ?
F4A C61 F5A 108.8(5) . . ?
F6A C61 F5A 107.4(5) . . ?
F6 C61 F4 107.4(4) . . ?
F6 C61 F5 107.0(4) . . ?
F4 C61 F5 105.5(4) . . ?
F4A C61 C57 113.0(5) . . ?
F6 C61 C57 115.3(4) . . ?
F6A C61 C57 109.0(11) . . ?
F5A C61 C57 109.2(5) . . ?
F4 C61 C57 109.6(4) . . ?
F5 C61 C57 111.4(4) . . ?
C1 Fe1 C28 169.8(4) . . ?
C24A C22A C23A 104.9(19) . . ?
C24A C22A C17 111.8(19) . . ?
C23A C22A C17 116.8(12) . . ?
C28 N4A C29A 114.7(8) . . ?
C28 N4A C31A 123.1(11) . . ?
C29A N4A C31A 122.2(11) . . ?
C43 N3A C30A 122.4(8) . . ?
C43 N3A C28 126.3(8) . . ?
C30A N3A C28 109.2(7) . . ?
C30A C29A N4A 106.8(7) . . ?
C29A C30A N3A 107.1(7) . . ?
N4A C28 N3A 101.8(7) . . ?
N3 C28 N4 97.0(12) . . ?
N4A C28 Fe1A 132.7(5) . . ?
N3A C28 Fe1A 124.0(5) . . ?
N3 C28 Fe1 140.0(9) . . ?
N4 C28 Fe1 117.8(8) . . ?
C31 C36 C35 106(2) . . ?
C31 C36 C40 135(2) . . ?
C35 C36 C40 119(2) . . ?
C36A C31A C32A 122.2(12) . . ?
C36A C31A N4A 122.3(11) . . ?
C32A C31A N4A 114.2(11) . . ?
C33A C32A C31A 115.5(9) . . ?
C33A C32A C37A 119.8(9) . . ?
C31A C32A C37A 124.6(9) . . ?
C34A C35A C36A 115.5(11) . . ?
C41 C40 C36 116(3) . . ?
C41 C40 C42 104(2) . . ?
C36 C40 C42 113(3) . . ?
C32 C33 C34 121(3) . . ?
C35 C34 C33 113(3) . . ?
C38A C37A C32A 109.9(9) . . ?
C38A C37A C39A 109.5(7) . . ?
C32A C37A C39A 114.6(8) . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2377597'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C54 H72 N4 Ni'
_chemical_formula_sum            'C86 H84 B F24 N4 Ni'
_chemical_formula_weight         1699.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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                   16.690(3)
_cell_length_b                   28.580(6)
_cell_length_c                   17.900(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.40(3)
_cell_angle_gamma                90
_cell_volume                     8538(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            93781
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16783
_reflns_number_gt                8626
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1193P)²+1.2525P] 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         16783
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
Ni1 Ni 0.75143(3) 0.55153(2) 0.75211(3) 0.04552(17) Uani 1 1 d . . . . .
N1 N 0.6850(2) 0.64780(11) 0.7393(2) 0.0484(8) Uani 1 1 d . . . . .
N2 N 0.7981(2) 0.64921(11) 0.79642(19) 0.0460(8) Uani 1 1 d . . . . .
F15 F 0.2110(3) 0.22183(12) 1.03135(16) 0.0998(11) Uani 1 1 d . . . . .
F18 F 0.2008(2) 0.05530(11) 0.7928(2) 0.1091(13) Uani 1 1 d . . . . .
F14 F 0.1785(2) 0.15124(14) 1.03581(18) 0.1046(12) Uani 1 1 d . . . . .
F13 F 0.2996(2) 0.16891(17) 1.04360(18) 0.1191(15) Uani 1 1 d . . . . .
C60 C 0.3803(2) 0.26236(13) 0.6578(2) 0.0409(9) Uani 1 1 d . . . . .
H60 H 0.407551 0.281218 0.693517 0.049 Uiso 1 1 calc R U . . .
F17 F 0.2810(3) 0.08150(11) 0.7118(2) 0.1291(17) Uani 1 1 d . . . . .
F16 F 0.3228(2) 0.05553(12) 0.8147(3) 0.1238(14) Uani 1 1 d . . . . .
C16 C 0.8763(2) 0.63792(13) 0.8291(2) 0.0417(9) Uani 1 1 d . . . . .
F3 F 0.51160(19) 0.30919(11) 0.5773(3) 0.1288(17) Uani 1 1 d . . . . .
F2 F 0.55425(19) 0.25027(17) 0.6321(2) 0.1385(19) Uani 1 1 d . . . . .
C63 C 0.2999(2) 0.30463(14) 0.7920(2) 0.0431(9) Uani 1 1 d . . . . .
C1 C 0.7462(2) 0.61921(14) 0.7614(2) 0.0422(9) Uani 1 1 d . . . . .
C58 C 0.3843(3) 0.22080(14) 0.5412(2) 0.0489(10) Uani 1 1 d . . . . .
H58 H 0.412510 0.210959 0.498009 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3012(2) 0.24929(13) 0.6717(2) 0.0413(9) Uani 1 1 d . . . . .
C57 C 0.3052(2) 0.20704(12) 0.55250(19) 0.0482(10) Uani 1 1 d D . . . .
C59 C 0.4208(2) 0.24880(13) 0.5935(2) 0.0429(9) Uani 1 1 d . . . . .
F6 F 0.3136(2) 0.14945(14) 0.4576(2) 0.0945(14) Uani 0.826(4) 1 d D . P A 1
F1 F 0.5363(2) 0.24981(17) 0.5199(2) 0.1392(18) Uani 1 1 d . . . . .
C71 C 0.2528(2) 0.21365(14) 0.8020(2) 0.0435(9) Uani 1 1 d . . . . .
C19 C 1.0238(3) 0.62257(14) 0.8934(2) 0.0488(10) Uani 1 1 d . . . . .
H19 H 1.074682 0.616952 0.915729 0.059 Uiso 1 1 calc R U . . .
N4 N 0.7765(3) 0.45256(12) 0.7999(2) 0.0674(12) Uani 1 1 d . . . . .
C4 C 0.6157(2) 0.63519(13) 0.6947(2) 0.0456(10) Uani 1 1 d . . . . .
N3 N 0.7419(3) 0.45550(12) 0.6849(2) 0.0706(12) Uani 1 1 d . . . . .
C21 C 0.9436(2) 0.63828(13) 0.7831(2) 0.0444(9) Uani 1 1 d . . . . .
C83 C 0.0226(2) 0.29303(15) 0.7685(2) 0.0490(10) Uani 1 1 d . . . . .
C17 C 0.8798(2) 0.63177(13) 0.9068(2) 0.0435(9) Uani 1 1 d . . . . .
C75 C 0.2577(3) 0.12857(14) 0.8172(3) 0.0510(10) Uani 1 1 d . . . . .
C76 C 0.2598(2) 0.16858(15) 0.7727(2) 0.0473(10) Uani 1 1 d . . . . .
H76 H 0.266201 0.165034 0.720277 0.057 Uiso 1 1 calc R U . . .
C68 C 0.2808(3) 0.35161(15) 0.7768(2) 0.0508(10) Uani 1 1 d . . . . .
H68 H 0.238841 0.358353 0.742271 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9560(3) 0.62328(14) 0.9372(2) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.961215 0.617851 0.989356 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0179(3) 0.62996(14) 0.8176(2) 0.0479(10) Uani 1 1 d . . . . .
H20 H 1.064978 0.629420 0.788146 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2647(2) 0.22147(14) 0.6160(2) 0.0470(10) Uani 1 1 d . . . . .
H56 H 0.210434 0.212268 0.622085 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4813(3) 0.62060(17) 0.6083(3) 0.0615(12) Uani 1 1 d . . . . .
H7 H 0.434803 0.616067 0.578229 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5554(3) 0.62297(15) 0.5757(3) 0.0553(11) Uani 1 1 d . . . . .
H6 H 0.559428 0.618912 0.523203 0.066 Uiso 1 1 calc R U . . .
F10 F 0.4843(3) 0.35842(13) 0.9781(2) 0.1139(17) Uani 0.826(4) 1 d D . P A 1
C62 C 0.5047(3) 0.26458(16) 0.5822(2) 0.0506(10) Uani 1 1 d . . . . .
F5 F 0.2136(3) 0.14592(17) 0.5282(2) 0.121(2) Uani 0.826(4) 1 d D . P A 1
C9 C 0.5409(3) 0.63208(14) 0.7303(2) 0.0510(10) Uani 1 1 d . . . . .
F8 F 0.2965(4) 0.44607(12) 0.7211(3) 0.167(2) Uani 1 1 d . . . . .
C5 C 0.6252(2) 0.63122(14) 0.6176(2) 0.0486(10) Uani 1 1 d . . . . .
C73 C 0.2409(3) 0.17640(16) 0.9249(2) 0.0516(11) Uani 1 1 d . . . . .
C72 C 0.2423(2) 0.21614(15) 0.8800(2) 0.0482(10) Uani 1 1 d . . . . .
H72 H 0.236027 0.245959 0.902660 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9388(3) 0.64943(16) 0.7003(2) 0.0570(11) Uani 1 1 d . . . . .
H25 H 0.883411 0.642122 0.682049 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7556(3) 0.48396(15) 0.7451(3) 0.0577(12) Uani 1 1 d . . . . .
F7 F 0.2289(3) 0.44932(13) 0.8180(4) 0.164(2) Uani 1 1 d . . . . .
F9 F 0.3475(3) 0.46942(12) 0.8199(3) 0.154(2) Uani 1 1 d . . . . .
C74 C 0.2483(3) 0.13199(15) 0.8931(3) 0.0558(12) Uani 1 1 d . . . . .
H74 H 0.246819 0.104711 0.923389 0.067 Uiso 1 1 calc R U . . .
C78 C 0.2639(3) 0.08101(17) 0.7819(3) 0.0685(14) Uani 1 1 d . . . . .
C31 C 0.8003(3) 0.46270(14) 0.8761(3) 0.0573(12) Uani 1 1 d . . . . .
C77 C 0.2335(3) 0.18018(18) 1.0076(3) 0.0615(12) Uani 1 1 d . . . . .
C36 C 0.8821(3) 0.46380(14) 0.8925(3) 0.0556(12) Uani 1 1 d . . . . .
C67 C 0.3214(3) 0.38843(15) 0.8106(3) 0.0554(11) Uani 1 1 d . . . . .
C8 C 0.4742(3) 0.62475(16) 0.6843(3) 0.0567(11) Uani 1 1 d . . . . .
H8 H 0.422668 0.622590 0.706176 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7121(3) 0.46910(15) 0.6117(3) 0.0627(13) Uani 1 1 d . . . . .
B1 B 0.2527(3) 0.26120(15) 0.7489(3) 0.0409(10) Uani 1 1 d . . . . .
C22 C 0.8063(3) 0.63455(15) 0.9556(2) 0.0526(11) Uani 1 1 d . . . . .
H22 H 0.765709 0.653922 0.928291 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7657(3) 0.47866(17) 0.5558(4) 0.0727(15) Uani 1 1 d . . . . .
C64 C 0.3624(3) 0.29758(15) 0.8424(3) 0.0528(11) Uani 1 1 d . . . . .
H64 H 0.378808 0.266436 0.853030 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7700(3) 0.69445(15) 0.7969(3) 0.0578(12) Uani 1 1 d . . . . .
H3 H 0.795476 0.721055 0.818233 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5301(3) 0.63680(16) 0.8142(3) 0.0608(12) Uani 1 1 d . . . . .
H13 H 0.583065 0.645499 0.836759 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9038(3) 0.46770(16) 0.9676(3) 0.0661(13) Uani 1 1 d . . . . .
H35 H 0.958926 0.468440 0.981179 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7053(3) 0.63703(16) 0.5800(3) 0.0555(11) Uani 1 1 d . . . . .
H10 H 0.747932 0.624387 0.614000 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6983(3) 0.69327(15) 0.7608(3) 0.0598(12) Uani 1 1 d . . . . .
H2 H 0.663696 0.719115 0.752002 0.072 Uiso 1 1 calc R U . . .
C66 C 0.3818(3) 0.38022(17) 0.8611(3) 0.0652(13) Uani 1 1 d . . . . .
H66 H 0.409562 0.405399 0.884316 0.078 Uiso 1 1 calc R U . . .
C32 C 0.7409(3) 0.46676(15) 0.9304(4) 0.0690(14) Uani 1 1 d D . . . .
C45 C 0.6014(4) 0.47408(18) 0.5275(3) 0.0766(16) Uani 1 1 d . . . . .
H45 H 0.545664 0.472662 0.516707 0.092 Uiso 1 1 calc R U . . .
C44 C 0.6281(3) 0.46607(16) 0.6003(3) 0.0641(13) Uani 1 1 d . . . . .
C40 C 0.9441(3) 0.46095(16) 0.8318(3) 0.0659(13) Uani 1 1 d . . . . .
H40 H 0.918836 0.444781 0.788050 0.079 Uiso 1 1 calc R U . . .
C47 C 0.7342(4) 0.48674(18) 0.4851(3) 0.0785(16) Uani 1 1 d . . . . .
H47 H 0.769141 0.494401 0.445318 0.094 Uiso 1 1 calc R U . . .
C65 C 0.4016(3) 0.33385(16) 0.8774(2) 0.0705(14) Uani 1 1 d D . . . .
C33 C 0.7660(4) 0.47058(18) 1.0048(4) 0.0797(16) Uani 1 1 d . . . . .
H33 H 0.727443 0.473240 1.043357 0.096 Uiso 1 1 calc R U . . .
F4 F 0.2207(4) 0.20108(13) 0.4474(3) 0.178(4) Uani 0.826(4) 1 d D . P A 1
C70 C 0.2983(4) 0.43752(18) 0.7921(4) 0.0829(18) Uani 1 1 d . . . . .
C46 C 0.6535(4) 0.48387(19) 0.4718(3) 0.0838(18) Uani 1 1 d . . . . .
H46 H 0.633580 0.488824 0.422595 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8464(4) 0.47050(18) 1.0225(3) 0.0768(16) Uani 1 1 d . . . . .
H34 H 0.862580 0.472418 1.073380 0.092 Uiso 1 1 calc R U . . .
F11 F 0.5339(3) 0.3095(3) 0.9004(4) 0.200(4) Uani 0.826(4) 1 d D . P A 1
C41 C 0.9683(4) 0.50983(18) 0.8065(4) 0.0870(18) Uani 1 1 d . . . . .
H41A H 0.921171 0.526367 0.787081 0.130 Uiso 1 1 calc R U . . .
H41B H 1.008686 0.507390 0.767233 0.130 Uiso 1 1 calc R U . . .
H41C H 0.990718 0.527155 0.849070 0.130 Uiso 1 1 calc R U . . .
C49 C 0.5703(3) 0.45596(18) 0.6617(3) 0.0769(16) Uani 1 1 d . . . . .
H49 H 0.601466 0.442007 0.704150 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8221(3) 0.65825(19) 1.0302(3) 0.0749(15) Uani 1 1 d . . . . .
H24A H 0.857804 0.638606 1.060535 0.112 Uiso 1 1 calc R U . . .
H24B H 0.771351 0.662724 1.056385 0.112 Uiso 1 1 calc R U . . .
H24C H 0.847464 0.688709 1.021729 0.112 Uiso 1 1 calc R U . . .
C42 C 1.0201(4) 0.4331(2) 0.8538(4) 0.0913(19) Uani 1 1 d . . . . .
H42A H 1.049242 0.449934 0.893271 0.137 Uiso 1 1 calc R U . . .
H42B H 1.054625 0.429700 0.810094 0.137 Uiso 1 1 calc R U . . .
H42C H 1.004714 0.402098 0.872102 0.137 Uiso 1 1 calc R U . . .
C29 C 0.7773(4) 0.40711(17) 0.7735(4) 0.096(2) Uani 1 1 d . . . . .
H29 H 0.791213 0.379878 0.801113 0.116 Uiso 1 1 calc R U . . .
C30 C 0.7548(4) 0.40878(18) 0.7012(4) 0.101(2) Uani 1 1 d . . . . .
H30 H 0.748881 0.383038 0.668053 0.121 Uiso 1 1 calc R U . . .
C27 C 0.9986(4) 0.6215(2) 0.6539(3) 0.104(2) Uani 1 1 d . . . . .
H27A H 1.052280 0.634809 0.660190 0.156 Uiso 1 1 calc R U . . .
H27B H 0.982938 0.622813 0.601035 0.156 Uiso 1 1 calc R U . . .
H27C H 0.998850 0.588803 0.670595 0.156 Uiso 1 1 calc R U . . .
C37 C 0.6524(3) 0.46676(19) 0.9020(4) 0.075(2) Uani 0.826(4) 1 d D . P A 1
H37 H 0.650807 0.484692 0.854030 0.090 Uiso 0.826(4) 1 calc R U P A 1
C52 C 0.8577(7) 0.4801(4) 0.5745(7) 0.114(5) Uani 0.826(4) 1 d D . P A 1
H52 H 0.865927 0.471390 0.628127 0.136 Uiso 0.826(4) 1 calc R U P A 1
C50 C 0.5309(4) 0.5006(2) 0.6905(4) 0.0926(19) Uani 1 1 d . . . . .
H50A H 0.572262 0.522264 0.708321 0.139 Uiso 1 1 calc R U . . .
H50B H 0.494771 0.492835 0.731587 0.139 Uiso 1 1 calc R U . . .
H50C H 0.500235 0.515304 0.649890 0.139 Uiso 1 1 calc R U . . .
C23 C 0.7704(4) 0.5875(2) 0.9672(4) 0.108(2) Uani 1 1 d . . . . .
H23A H 0.757231 0.573496 0.918631 0.161 Uiso 1 1 calc R U . . .
H23B H 0.721434 0.590528 0.996753 0.161 Uiso 1 1 calc R U . . .
H23C H 0.808712 0.567445 0.993771 0.161 Uiso 1 1 calc R U . . .
C12 C 0.7230(4) 0.68841(18) 0.5651(4) 0.093(2) Uani 1 1 d . . . . .
H12A H 0.682059 0.701226 0.531380 0.140 Uiso 1 1 calc R U . . .
H12B H 0.775836 0.691353 0.541971 0.140 Uiso 1 1 calc R U . . .
H12C H 0.722592 0.705729 0.612348 0.140 Uiso 1 1 calc R U . . .
F12 F 0.4446(5) 0.2874(2) 0.9788(4) 0.245(6) Uani 0.826(4) 1 d D . P A 1
C11 C 0.7103(4) 0.6114(2) 0.5052(4) 0.106(2) Uani 1 1 d . . . . .
H11A H 0.694845 0.578626 0.511950 0.159 Uiso 1 1 calc R U . . .
H11B H 0.765308 0.612974 0.486541 0.159 Uiso 1 1 calc R U . . .
H11C H 0.673936 0.626270 0.469079 0.159 Uiso 1 1 calc R U . . .
C15 C 0.4709(4) 0.6723(3) 0.8366(3) 0.119(3) Uani 1 1 d . . . . .
H15A H 0.496416 0.703191 0.837725 0.178 Uiso 1 1 calc R U . . .
H15B H 0.450559 0.664760 0.886415 0.178 Uiso 1 1 calc R U . . .
H15C H 0.426384 0.672582 0.800648 0.178 Uiso 1 1 calc R U . . .
C51 C 0.5054(4) 0.4210(2) 0.6396(4) 0.113(2) Uani 1 1 d . . . . .
H51A H 0.468675 0.435606 0.603564 0.170 Uiso 1 1 calc R U . . .
H51B H 0.475606 0.411598 0.684119 0.170 Uiso 1 1 calc R U . . .
H51C H 0.530211 0.393439 0.616944 0.170 Uiso 1 1 calc R U . . .
C26 C 0.9551(6) 0.7002(2) 0.6866(3) 0.128(3) Uani 1 1 d . . . . .
H26A H 0.919916 0.719208 0.718008 0.192 Uiso 1 1 calc R U . . .
H26B H 0.944953 0.707485 0.633922 0.192 Uiso 1 1 calc R U . . .
H26C H 1.011154 0.707107 0.699027 0.192 Uiso 1 1 calc R U . . .
C38 C 0.5981(5) 0.4917(3) 0.9564(4) 0.109(3) Uani 0.826(4) 1 d D . P A 1
H38A H 0.596973 0.474386 1.003705 0.163 Uiso 0.826(4) 1 calc R U P A 1
H38B H 0.543735 0.493387 0.935471 0.163 Uiso 0.826(4) 1 calc R U P A 1
H38C H 0.618284 0.523387 0.965409 0.163 Uiso 0.826(4) 1 calc R U P A 1
C54 C 0.8895(10) 0.5291(4) 0.5620(10) 0.221(10) Uani 0.826(4) 1 d D . P A 1
H54A H 0.946851 0.530000 0.573936 0.332 Uiso 0.826(4) 1 calc R U P A 1
H54B H 0.860942 0.551099 0.594408 0.332 Uiso 0.826(4) 1 calc R U P A 1
H54C H 0.881144 0.538032 0.509669 0.332 Uiso 0.826(4) 1 calc R U P A 1
C14 C 0.5044(9) 0.5901(3) 0.8473(4) 0.223(7) Uani 1 1 d . . . . .
H14A H 0.505468 0.592199 0.901977 0.335 Uiso 1 1 calc R U . . .
H14B H 0.541306 0.565544 0.831039 0.335 Uiso 1 1 calc R U . . .
H14C H 0.450004 0.582654 0.830296 0.335 Uiso 1 1 calc R U . . .
C53 C 0.8997(8) 0.4445(4) 0.5258(11) 0.325(16) Uani 0.826(4) 1 d D . P A 1
H53A H 0.869950 0.440866 0.478706 0.487 Uiso 0.826(4) 1 calc R U P A 1
H53B H 0.901982 0.414363 0.551787 0.487 Uiso 0.826(4) 1 calc R U P A 1
H53C H 0.954177 0.455271 0.515267 0.487 Uiso 0.826(4) 1 calc R U P A 1
F19 F -0.04913(17) 0.24606(9) 0.85361(16) 0.0726(8) Uani 1 1 d . . . . .
F21 F -0.02158(19) 0.31542(10) 0.88730(16) 0.0811(9) Uani 1 1 d . . . . .
F20 F -0.11245(17) 0.30198(12) 0.80407(17) 0.0861(10) Uani 1 1 d . . . . .
C84 C 0.0991(2) 0.27554(13) 0.7824(2) 0.0433(9) Uani 1 1 d . . . . .
H84 H 0.109707 0.261157 0.829316 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1609(2) 0.27825(14) 0.7304(2) 0.0444(9) Uani 1 1 d . . . . .
C86 C -0.0394(3) 0.28902(16) 0.8275(3) 0.0547(11) Uani 1 1 d . . . . .
F22 F -0.03086(17) 0.3385(2) 0.5545(2) 0.134(3) Uani 0.826(4) 1 d D . P A 1
C80 C 0.1405(3) 0.29936(18) 0.6625(3) 0.0629(13) Uani 1 1 d . . . . .
H80 H 0.180930 0.303211 0.625854 0.076 Uiso 1 1 calc R U . . .
F23 F 0.0747(4) 0.3810(2) 0.5687(4) 0.194(4) Uani 0.826(4) 1 d D . P A 1
C82 C 0.0036(3) 0.31317(18) 0.7006(3) 0.0686(14) Uani 1 1 d . . . . .
H82 H -0.048455 0.325400 0.691113 0.082 Uiso 1 1 calc R U . . .
F24 F 0.0828(3) 0.3138(3) 0.5161(2) 0.180(4) Uani 0.826(4) 1 d D . P A 1
C81 C 0.0630(3) 0.31502(18) 0.6464(2) 0.0764(16) Uani 1 1 d D . . . .
C85 C 0.0466(2) 0.3370(2) 0.5724(3) 0.146(4) Uani 1 1 d D . . . .
F22A F -0.0107(13) 0.3697(7) 0.5754(7) 0.142(13) Uiso 0.174(4) 1 d D . P A 2
F23A F 0.1033(10) 0.3652(8) 0.5482(9) 0.114(10) Uiso 0.174(4) 1 d D . P A 2
F24A F 0.0271(16) 0.3070(4) 0.5189(5) 0.35(5) Uiso 0.174(4) 1 d D . P A 2
C69 C 0.4665(3) 0.32260(16) 0.9335(3) 0.134(4) Uani 1 1 d D . . . .
F12A F 0.4429(11) 0.3318(10) 1.0036(3) 0.26(3) Uiso 0.174(4) 1 d D . P A 2
F11A F 0.4896(13) 0.2783(4) 0.9316(12) 0.141(12) Uiso 0.174(4) 1 d D . P A 2
F10A F 0.5321(8) 0.3489(8) 0.9219(13) 0.227(19) Uiso 0.174(4) 1 d D . P A 2
F6A F 0.1833(3) 0.1812(5) 0.4994(7) 0.065(5) Uiso 0.174(4) 1 d D . P A 2
C61 C 0.2633(2) 0.17687(13) 0.4961(2) 0.0674(14) Uani 1 1 d D . . . .
F4A F 0.2832(9) 0.1884(5) 0.4258(3) 0.082(6) Uiso 0.174(4) 1 d D . P A 2
F5A F 0.2798(10) 0.13155(17) 0.5043(8) 0.113(8) Uiso 0.174(4) 1 d D . P A 2
C52A C 0.8535(16) 0.4799(9) 0.5589(15) 0.026(6) Uiso 0.174(4) 1 d D . P A 2
H52A H 0.864795 0.458086 0.601322 0.031 Uiso 0.174(4) 1 calc R U P A 2
C54A C 0.888(2) 0.5255(8) 0.5891(14) 0.039(6) Uiso 0.174(4) 1 d D . P A 2
H54D H 0.939712 0.519504 0.612775 0.058 Uiso 0.174(4) 1 calc R U P A 2
H54E H 0.850823 0.538655 0.625959 0.058 Uiso 0.174(4) 1 calc R U P A 2
H54F H 0.894331 0.547740 0.547902 0.058 Uiso 0.174(4) 1 calc R U P A 2
C53A C 0.9058(15) 0.4593(7) 0.4980(10) 0.022(4) Uiso 0.174(4) 1 d D . P A 2
H53D H 0.882027 0.429976 0.480077 0.032 Uiso 0.174(4) 1 calc R U P A 2
H53E H 0.959455 0.453099 0.518243 0.032 Uiso 0.174(4) 1 calc R U P A 2
H53F H 0.909588 0.481499 0.456477 0.032 Uiso 0.174(4) 1 calc R U P A 2
C37A C 0.6511(5) 0.4628(7) 0.9434(13) 0.053(8) Uiso 0.174(4) 1 d D . P A 2
H37A H 0.635813 0.440075 0.903371 0.064 Uiso 0.174(4) 1 calc R U P A 2
C38A C 0.6121(16) 0.5072(8) 0.9135(14) 0.061(8) Uiso 0.174(4) 1 d D . P A 2
H38D H 0.556219 0.500731 0.899786 0.092 Uiso 0.174(4) 1 calc R U P A 2
H38E H 0.641144 0.518037 0.869358 0.092 Uiso 0.174(4) 1 calc R U P A 2
H38F H 0.613714 0.531564 0.952081 0.092 Uiso 0.174(4) 1 calc R U P A 2
C39A C 0.6054(14) 0.4428(7) 1.0093(11) 0.052(6) Uiso 0.174(4) 1 d D . P A 2
H39A H 0.578722 0.468168 1.036153 0.079 Uiso 0.174(4) 1 calc R U P A 2
H39B H 0.642883 0.426752 1.043012 0.079 Uiso 0.174(4) 1 calc R U P A 2
H39C H 0.565235 0.420442 0.991027 0.079 Uiso 0.174(4) 1 calc R U P A 2
C39 C 0.6231(4) 0.4173(2) 0.8852(5) 0.113(3) Uani 0.826(4) 1 d D . P A 1
H39D H 0.660173 0.402084 0.850520 0.170 Uiso 0.826(4) 1 calc R U P A 1
H39E H 0.569586 0.418681 0.862466 0.170 Uiso 0.826(4) 1 calc R U P A 1
H39F H 0.620870 0.399266 0.931689 0.170 Uiso 0.826(4) 1 calc R U P A 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
Ni1 C28 1.936(4) . ?
Ni1 C1 1.944(4) . ?
N1 C1 1.364(5) . ?
N1 C2 1.373(5) . ?
N1 C4 1.447(5) . ?
N2 C1 1.367(5) . ?
N2 C3 1.376(5) . ?
N2 C16 1.462(5) . ?
F15 C77 1.320(6) . ?
F18 C78 1.300(6) . ?
F14 C77 1.337(6) . ?
F13 C77 1.314(6) . ?
C60 C59 1.393(5) . ?
C60 C55 1.396(5) . ?
C60 H60 0.9500 . ?
F17 C78 1.289(6) . ?
F16 C78 1.354(6) . ?
C16 C21 1.398(6) . ?
C16 C17 1.403(5) . ?
F3 C62 1.283(5) . ?
F2 C62 1.280(5) . ?
C63 C64 1.389(6) . ?
C63 C68 1.406(6) . ?
C63 B1 1.658(6) . ?
C58 C59 1.371(6) . ?
C58 C57 1.394(5) . ?
C58 H58 0.9500 . ?
C55 C56 1.411(5) . ?
C55 B1 1.641(6) . ?
C57 C56 1.389(5) . ?
C57 C61 1.498(4) . ?
C59 C62 1.488(6) . ?
F6 C61 1.342(4) . ?
F1 C62 1.306(5) . ?
C71 C76 1.396(6) . ?
C71 C72 1.411(6) . ?
C71 B1 1.658(6) . ?
C19 C20 1.376(6) . ?
C19 C18 1.380(6) . ?
C19 H19 0.9500 . ?
N4 C28 1.372(6) . ?
N4 C29 1.382(6) . ?
N4 C31 1.447(6) . ?
C4 C5 1.395(6) . ?
C4 C9 1.407(6) . ?
N3 C28 1.369(6) . ?
N3 C30 1.383(6) . ?
N3 C43 1.450(6) . ?
C21 C20 1.401(6) . ?
C21 C25 1.517(6) . ?
C83 C82 1.380(6) . ?
C83 C84 1.392(6) . ?
C83 C86 1.488(6) . ?
C17 C18 1.401(6) . ?
C17 C22 1.513(6) . ?
C75 C74 1.373(6) . ?
C75 C76 1.394(6) . ?
C75 C78 1.503(7) . ?
C76 H76 0.9500 . ?
C68 C67 1.388(6) . ?
C68 H68 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C56 H56 0.9500 . ?
C7 C8 1.370(6) . ?
C7 C6 1.373(6) . ?
C7 H7 0.9500 . ?
C6 C5 1.402(6) . ?
C6 H6 0.9500 . ?
F10 C69 1.330(4) . ?
F5 C61 1.345(4) . ?
C9 C8 1.395(6) . ?
C9 C13 1.521(6) . ?
F8 C70 1.295(8) . ?
C5 C10 1.511(6) . ?
C73 C72 1.392(6) . ?
C73 C74 1.397(6) . ?
C73 C77 1.489(7) . ?
C72 H72 0.9500 . ?
C25 C26 1.496(7) . ?
C25 C27 1.529(7) . ?
C25 H25 1.0000 . ?
F7 C70 1.296(7) . ?
F9 C70 1.321(7) . ?
C74 H74 0.9500 . ?
C31 C36 1.394(6) . ?
C31 C32 1.400(7) . ?
C36 C35 1.394(6) . ?
C36 C40 1.508(7) . ?
C67 C66 1.370(7) . ?
C67 C70 1.491(7) . ?
C8 H8 0.9500 . ?
C43 C48 1.375(8) . ?
C43 C44 1.416(7) . ?
B1 C79 1.640(6) . ?
C22 C23 1.488(7) . ?
C22 C24 1.518(6) . ?
C22 H22 1.0000 . ?
C48 C47 1.387(8) . ?
C48 C52A 1.47(3) . ?
C48 C52 1.569(13) . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C3 C2 1.356(6) . ?
C3 H3 0.9500 . ?
C13 C15 1.474(7) . ?
C13 C14 1.522(8) . ?
C13 H13 1.0000 . ?
C35 C34 1.380(8) . ?
C35 H35 0.9500 . ?
C10 C12 1.522(6) . ?
C10 C11 1.529(7) . ?
C10 H10 1.0000 . ?
C2 H2 0.9500 . ?
C66 C65 1.396(6) . ?
C66 H66 0.9500 . ?
C32 C33 1.397(8) . ?
C32 C37A 1.523(5) . ?
C32 C37 1.559(8) . ?
C45 C46 1.357(8) . ?
C45 C44 1.393(7) . ?
C45 H45 0.9500 . ?
C44 C49 1.496(8) . ?
C40 C41 1.524(7) . ?
C40 C42 1.547(7) . ?
C40 H40 1.0000 . ?
C47 C46 1.368(8) . ?
C47 H47 0.9500 . ?
C65 C69 1.507(5) . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
F4 C61 1.317(4) . ?
C46 H46 0.9500 . ?
C34 H34 0.9500 . ?
F11 C69 1.330(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 C51 1.524(8) . ?
C49 C50 1.526(7) . ?
C49 H49 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 C30 1.346(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 C38 1.514(4) . ?
C37 C39 1.525(4) . ?
C37 H37 1.0000 . ?
C52 C53 1.514(5) . ?
C52 C54 1.516(5) . ?
C52 H52 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F12 C69 1.343(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
F19 C86 1.324(5) . ?
F21 C86 1.341(5) . ?
F20 C86 1.338(5) . ?
C84 C79 1.397(5) . ?
C84 H84 0.9500 . ?
C79 C80 1.397(6) . ?
F22 C85 1.331(4) . ?
C80 C81 1.397(6) . ?
C80 H80 0.9500 . ?
F23 C85 1.343(4) . ?
C82 C81 1.394(6) . ?
C82 H82 0.9500 . ?
F24 C85 1.352(4) . ?
C81 C85 1.489(5) . ?
C85 F23A 1.318(5) . ?
C85 F24A 1.325(5) . ?
C85 F22A 1.340(5) . ?
C69 F11A 1.324(5) . ?
C69 F12A 1.342(5) . ?
C69 F10A 1.347(5) . ?
F6A C61 1.343(4) . ?
C61 F5A 1.332(4) . ?
C61 F4A 1.343(4) . ?
C52A C53A 1.520(5) . ?
C52A C54A 1.520(5) . ?
C52A H52A 1.0000 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C37A C39A 1.520(5) . ?
C37A C38A 1.522(5) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 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
C28 Ni1 C1 178.69(19) . . ?
C1 N1 C2 111.5(3) . . ?
C1 N1 C4 127.3(3) . . ?
C2 N1 C4 121.2(3) . . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C16 127.3(3) . . ?
C3 N2 C16 120.6(3) . . ?
C59 C60 C55 122.5(4) . . ?
C59 C60 H60 118.7 . . ?
C55 C60 H60 118.7 . . ?
C21 C16 C17 123.8(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 117.1(3) . . ?
C64 C63 C68 115.7(4) . . ?
C64 C63 B1 123.1(4) . . ?
C68 C63 B1 121.2(4) . . ?
N1 C1 N2 103.2(3) . . ?
N1 C1 Ni1 127.2(3) . . ?
N2 C1 Ni1 129.4(3) . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C60 C55 C56 115.4(4) . . ?
C60 C55 B1 124.5(4) . . ?
C56 C55 B1 120.0(3) . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 C61 119.7(3) . . ?
C58 C57 C61 120.2(3) . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 C62 119.8(4) . . ?
C60 C59 C62 119.4(4) . . ?
C76 C71 C72 115.5(4) . . ?
C76 C71 B1 122.7(4) . . ?
C72 C71 B1 121.8(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C28 N4 C29 111.9(4) . . ?
C28 N4 C31 127.5(4) . . ?
C29 N4 C31 120.4(4) . . ?
C5 C4 C9 123.3(4) . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 118.4(4) . . ?
C28 N3 C30 112.5(4) . . ?
C28 N3 C43 127.3(4) . . ?
C30 N3 C43 120.1(4) . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C25 122.6(4) . . ?
C20 C21 C25 120.5(4) . . ?
C82 C83 C84 120.8(4) . . ?
C82 C83 C86 120.0(4) . . ?
C84 C83 C86 119.2(4) . . ?
C18 C17 C16 116.0(4) . . ?
C18 C17 C22 121.5(4) . . ?
C16 C17 C22 122.5(4) . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 C78 119.3(4) . . ?
C76 C75 C78 120.0(4) . . ?
C75 C76 C71 122.7(4) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C67 C68 C63 122.0(4) . . ?
C67 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C57 C56 C55 122.4(4) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
F2 C62 F3 107.9(5) . . ?
F2 C62 F1 103.3(4) . . ?
F3 C62 F1 103.1(4) . . ?
F2 C62 C59 114.3(4) . . ?
F3 C62 C59 113.3(4) . . ?
F1 C62 C59 113.9(4) . . ?
C8 C9 C4 116.7(4) . . ?
C8 C9 C13 119.8(4) . . ?
C4 C9 C13 123.5(4) . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 C10 122.6(4) . . ?
C6 C5 C10 121.0(4) . . ?
C72 C73 C74 120.2(4) . . ?
C72 C73 C77 121.1(4) . . ?
C74 C73 C77 118.6(4) . . ?
C73 C72 C71 122.3(4) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C26 C25 C21 110.8(4) . . ?
C26 C25 C27 107.3(5) . . ?
C21 C25 C27 113.0(4) . . ?
C26 C25 H25 108.5 . . ?
C21 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
N3 C28 N4 102.4(4) . . ?
N3 C28 Ni1 129.6(3) . . ?
N4 C28 Ni1 127.9(3) . . ?
C75 C74 C73 118.7(4) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
F17 C78 F18 109.7(5) . . ?
F17 C78 F16 105.3(5) . . ?
F18 C78 F16 102.6(4) . . ?
F17 C78 C75 114.6(4) . . ?
F18 C78 C75 113.0(4) . . ?
F16 C78 C75 110.9(5) . . ?
C36 C31 C32 123.3(5) . . ?
C36 C31 N4 117.8(5) . . ?
C32 C31 N4 118.7(4) . . ?
F13 C77 F15 107.6(5) . . ?
F13 C77 F14 103.8(4) . . ?
F15 C77 F14 103.8(4) . . ?
F13 C77 C73 113.2(4) . . ?
F15 C77 C73 114.3(4) . . ?
F14 C77 C73 113.1(4) . . ?
C35 C36 C31 117.0(5) . . ?
C35 C36 C40 121.6(4) . . ?
C31 C36 C40 121.4(4) . . ?
C66 C67 C68 120.9(4) . . ?
C66 C67 C70 119.7(5) . . ?
C68 C67 C70 119.5(5) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C48 C43 C44 123.8(5) . . ?
C48 C43 N3 119.3(5) . . ?
C44 C43 N3 116.5(5) . . ?
C79 B1 C55 110.9(3) . . ?
C79 B1 C63 108.2(3) . . ?
C55 B1 C63 108.2(3) . . ?
C79 B1 C71 110.9(3) . . ?
C55 B1 C71 108.3(3) . . ?
C63 B1 C71 110.4(3) . . ?
C23 C22 C17 111.2(4) . . ?
C23 C22 C24 110.4(4) . . ?
C17 C22 C24 113.2(4) . . ?
C23 C22 H22 107.2 . . ?
C17 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C43 C48 C47 116.8(5) . . ?
C43 C48 C52A 129.3(12) . . ?
C47 C48 C52A 113.8(12) . . ?
C43 C48 C52 119.5(6) . . ?
C47 C48 C52 123.7(7) . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C2 C3 N2 105.9(4) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C15 C13 C9 114.5(4) . . ?
C15 C13 C14 107.8(7) . . ?
C9 C13 C14 110.0(4) . . ?
C15 C13 H13 108.1 . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C5 C10 C12 111.0(4) . . ?
C5 C10 C11 113.1(4) . . ?
C12 C10 C11 107.2(5) . . ?
C5 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C3 C2 N1 107.3(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C67 C66 C65 118.2(4) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C33 C32 C31 117.4(5) . . ?
C33 C32 C37A 98.6(10) . . ?
C31 C32 C37A 143.5(10) . . ?
C33 C32 C37 126.1(6) . . ?
C31 C32 C37 116.6(5) . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C44 C43 115.8(5) . . ?
C45 C44 C49 121.0(5) . . ?
C43 C44 C49 123.2(5) . . ?
C36 C40 C41 110.5(4) . . ?
C36 C40 C42 114.2(4) . . ?
C41 C40 C42 109.1(5) . . ?
C36 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 C69 118.7(4) . . ?
C66 C65 C69 120.6(4) . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
F8 C70 F7 106.7(6) . . ?
F8 C70 F9 104.5(5) . . ?
F7 C70 F9 103.9(6) . . ?
F8 C70 C67 113.6(5) . . ?
F7 C70 C67 113.3(5) . . ?
F9 C70 C67 114.0(6) . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C49 C51 113.4(5) . . ?
C44 C49 C50 111.6(5) . . ?
C51 C49 C50 109.1(5) . . ?
C44 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C29 N4 107.0(4) . . ?
C30 C29 H29 126.5 . . ?
N4 C29 H29 126.5 . . ?
C29 C30 N3 106.2(4) . . ?
C29 C30 H30 126.9 . . ?
N3 C30 H30 126.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C37 C39 111.8(4) . . ?
C38 C37 C32 111.1(6) . . ?
C39 C37 C32 111.4(5) . . ?
C38 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C32 C37 H37 107.4 . . ?
C53 C52 C54 111.9(5) . . ?
C53 C52 C48 108.4(9) . . ?
C54 C52 C48 109.6(10) . . ?
C53 C52 H52 109.0 . . ?
C54 C52 H52 109.0 . . ?
C48 C52 H52 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C83 C84 C79 122.8(4) . . ?
C83 C84 H84 118.6 . . ?
C79 C84 H84 118.6 . . ?
C80 C79 C84 115.3(4) . . ?
C80 C79 B1 121.7(4) . . ?
C84 C79 B1 122.8(4) . . ?
F19 C86 F20 104.7(4) . . ?
F19 C86 F21 105.5(4) . . ?
F20 C86 F21 106.9(4) . . ?
F19 C86 C83 114.2(4) . . ?
F20 C86 C83 113.1(4) . . ?
F21 C86 C83 111.8(4) . . ?
C79 C80 C81 122.5(4) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C83 C82 C81 117.9(4) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C82 C81 C80 120.5(4) . . ?
C82 C81 C85 120.5(4) . . ?
C80 C81 C85 118.8(3) . . ?
F23A C85 F24A 109.3(5) . . ?
F23A C85 F22A 95.8(15) . . ?
F24A C85 F22A 107.9(5) . . ?
F22 C85 F23 107.3(4) . . ?
F22 C85 F24 105.9(4) . . ?
F23 C85 F24 105.3(4) . . ?
F23A C85 C81 115.0(5) . . ?
F24A C85 C81 114.4(5) . . ?
F22 C85 C81 113.5(4) . . ?
F22A C85 C81 112.7(5) . . ?
F23 C85 C81 112.2(4) . . ?
F24 C85 C81 112.0(4) . . ?
F11 C69 F10 107.4(4) . . ?
F11A C69 F12A 107.4(5) . . ?
F11 C69 F12 107.0(4) . . ?
F10 C69 F12 105.9(4) . . ?
F11A C69 F10A 107.0(5) . . ?
F12A C69 F10A 106.2(5) . . ?
F11A C69 C65 113.2(5) . . ?
F11 C69 C65 111.6(4) . . ?
F10 C69 C65 113.1(4) . . ?
F12A C69 C65 111.6(5) . . ?
F12 C69 C65 111.4(4) . . ?
F10A C69 C65 111.1(5) . . ?
F4 C61 F6 107.7(4) . . ?
F5A C61 F4A 106.9(4) . . ?
F5A C61 F6A 106.8(4) . . ?
F4A C61 F6A 105.7(4) . . ?
F4 C61 F5 107.2(4) . . ?
F6 C61 F5 103.0(3) . . ?
F4 C61 C57 113.0(3) . . ?
F5A C61 C57 112.9(4) . . ?
F6 C61 C57 113.0(3) . . ?
F4A C61 C57 111.9(4) . . ?
F6A C61 C57 112.1(4) . . ?
F5 C61 C57 112.1(3) . . ?
C48 C52A C53A 123(2) . . ?
C48 C52A C54A 114(2) . . ?
C53A C52A C54A 111.8(5) . . ?
C48 C52A H52A 101.3 . . ?
C53A C52A H52A 101.3 . . ?
C54A C52A H52A 101.3 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C39A C37A C38A 111.9(5) . . ?
C39A C37A C32 130.2(16) . . ?
C38A C37A C32 107.7(15) . . ?
C39A C37A H37A 100.6 . . ?
C38A C37A H37A 100.6 . . ?
C32 C37A H37A 100.6 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C39 H39D 109.5 . . ?
C37 C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?

_refine_diff_density_max         0.843
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.060




####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2377596'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C54 H72 N4 Co'
_chemical_formula_sum            'C86 H84 B Co F24 N4'
_chemical_formula_weight         1699.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   16.638(3)
_cell_length_b                   28.489(6)
_cell_length_c                   17.907(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.44(3)
_cell_angle_gamma                90
_cell_volume                     8487(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            123551
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16626
_reflns_number_gt                7206
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1373P)²] 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         16626
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2712
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.003
_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 0.75302(4) 0.55112(2) 0.75121(4) 0.0494(2) Uani 1 1 d . . . . .
F13 F -0.0491(2) 0.24622(12) 0.85565(18) 0.0763(10) Uani 1 1 d . . . . .
F14 F -0.0246(2) 0.31596(13) 0.88935(18) 0.0849(11) Uani 1 1 d . . . . .
F15 F -0.1150(2) 0.30167(14) 0.80576(19) 0.0876(11) Uani 1 1 d . . . . .
N2 N 0.8004(2) 0.65054(14) 0.7956(2) 0.0484(10) Uani 1 1 d . . . . .
N1 N 0.6867(2) 0.64895(14) 0.7389(2) 0.0510(10) Uani 1 1 d . . . . .
F24 F 0.2110(3) 0.22186(15) 1.03190(18) 0.1030(14) Uani 1 1 d . . . . .
F21 F 0.1984(3) 0.05562(13) 0.7936(3) 0.1099(14) Uani 1 1 d . . . . .
F23 F 0.1768(3) 0.15197(16) 1.0360(2) 0.1048(13) Uani 1 1 d . . . . .
F22 F 0.2986(2) 0.16790(19) 1.0434(2) 0.1158(16) Uani 1 1 d . . . . .
F20 F 0.3217(3) 0.05601(14) 0.8120(3) 0.1264(17) Uani 1 1 d . . . . .
F8 F 0.5518(2) 0.2522(2) 0.6339(3) 0.146(2) Uani 1 1 d . . . . .
C16 C 0.8778(3) 0.63875(16) 0.8280(3) 0.0438(11) Uani 1 1 d . . . . .
F19 F 0.2768(4) 0.08214(14) 0.7109(2) 0.132(2) Uani 1 1 d . . . . .
N3 N 0.7778(3) 0.45064(15) 0.7997(3) 0.0676(13) Uani 1 1 d . . . . .
F9 F 0.5100(2) 0.30961(14) 0.5754(4) 0.137(2) Uani 1 1 d . . . . .
N4 N 0.7420(3) 0.45308(15) 0.6850(3) 0.0695(14) Uani 1 1 d . . . . .
C76 C 0.0974(3) 0.27610(17) 0.7841(3) 0.0475(12) Uani 1 1 d . . . . .
H76 H 0.107856 0.260751 0.830303 0.057 Uiso 1 1 calc R U . . .
C71 C 0.1597(3) 0.27971(18) 0.7319(3) 0.0488(12) Uani 1 1 d . . . . .
F12 F 0.3091(3) 0.1512(2) 0.4579(3) 0.112(2) Uani 0.860(6) 1 d . . P A 1
C1 C 0.7487(3) 0.62060(17) 0.7606(2) 0.0468(11) Uani 1 1 d . . . . .
C66 C 0.3821(3) 0.22142(17) 0.5426(3) 0.0514(12) Uani 1 1 d . . . . .
H66 H 0.410384 0.211121 0.499710 0.062 Uiso 1 1 calc R U . . .
F7 F 0.5354(3) 0.2493(2) 0.5219(3) 0.138(2) Uani 1 1 d . . . . .
C55 C 0.2994(3) 0.30564(18) 0.7935(3) 0.0474(12) Uani 1 1 d . . . . .
C4 C 0.6179(3) 0.63610(18) 0.6946(3) 0.0507(12) Uani 1 1 d . . . . .
C75 C 0.0217(3) 0.29401(18) 0.7709(3) 0.0500(12) Uani 1 1 d . . . . .
C65 C 0.4187(3) 0.24953(17) 0.5944(3) 0.0470(12) Uani 1 1 d . . . . .
C64 C 0.3781(3) 0.26347(17) 0.6583(3) 0.0476(12) Uani 1 1 d . . . . .
H64 H 0.405486 0.282727 0.693522 0.057 Uiso 1 1 calc R U . . .
C63 C 0.2993(3) 0.25052(17) 0.6729(3) 0.0480(12) Uani 1 1 d . . . . .
C18 C 1.0200(3) 0.63087(17) 0.8162(3) 0.0516(12) Uani 1 1 d . . . . .
H18 H 1.067276 0.630457 0.786837 0.062 Uiso 1 1 calc R U . . .
C21 C 0.8817(3) 0.63204(17) 0.9052(3) 0.0477(12) Uani 1 1 d . . . . .
C79 C 0.2506(3) 0.21482(18) 0.8029(3) 0.0491(12) Uani 1 1 d . . . . .
C78 C -0.0410(3) 0.2890(2) 0.8287(3) 0.0558(13) Uani 1 1 d . . . . .
C32 C 0.8823(3) 0.46279(18) 0.8918(3) 0.0579(14) Uani 1 1 d . . . . .
C17 C 0.9458(3) 0.63930(17) 0.7821(3) 0.0473(12) Uani 1 1 d . . . . .
F11 F 0.2139(5) 0.1463(2) 0.5292(3) 0.132(3) Uani 0.860(6) 1 d . . P A 1
C67 C 0.3025(3) 0.20811(18) 0.5537(3) 0.0533(13) Uani 1 1 d . . . . .
C19 C 1.0255(3) 0.62313(18) 0.8921(3) 0.0540(13) Uani 1 1 d . . . . .
H19 H 1.076551 0.617351 0.914473 0.065 Uiso 1 1 calc R U . . .
F1 F 0.3492(3) 0.47041(16) 0.8230(4) 0.153(2) Uani 1 1 d . . . . .
F4A F 0.5320(8) 0.3410(12) 0.9160(18) 0.23(3) Uiso 0.140(6) 1 d D . P A 2
C31 C 0.8011(3) 0.46152(18) 0.8756(3) 0.0567(14) Uani 1 1 d . . . . .
C5 C 0.6279(3) 0.63134(18) 0.6170(3) 0.0556(13) Uani 1 1 d . . . . .
C20 C 0.9577(3) 0.62369(18) 0.9360(3) 0.0534(13) Uani 1 1 d . . . . .
H20 H 0.962750 0.618286 0.988152 0.064 Uiso 1 1 calc R U . . .
C60 C 0.2811(3) 0.35273(19) 0.7790(3) 0.0545(13) Uani 1 1 d . . . . .
H60 H 0.239229 0.359783 0.744395 0.065 Uiso 1 1 calc R U . . .
C83 C 0.2551(3) 0.12895(19) 0.8169(3) 0.0561(13) Uani 1 1 d . . . . .
C7 C 0.4830(4) 0.6203(2) 0.6078(3) 0.0675(16) Uani 1 1 d . . . . .
H7 H 0.436554 0.615314 0.577713 0.081 Uiso 1 1 calc R U . . .
C28 C 0.7565(3) 0.4820(2) 0.7449(3) 0.0609(14) Uani 1 1 d . . . . .
C9 C 0.5426(3) 0.63276(18) 0.7294(3) 0.0541(13) Uani 1 1 d D . . . .
C6 C 0.5577(3) 0.62287(19) 0.5748(3) 0.0594(14) Uani 1 1 d . . . . .
H6 H 0.561682 0.618804 0.522333 0.071 Uiso 1 1 calc R U . . .
C84 C 0.2575(3) 0.16927(19) 0.7735(3) 0.0534(13) Uani 1 1 d . . . . .
H84 H 0.264190 0.165915 0.721106 0.064 Uiso 1 1 calc R U . . .
C69 C 0.5021(3) 0.2649(2) 0.5829(3) 0.0553(13) Uani 1 1 d . . . . .
F3 F 0.2299(3) 0.45074(16) 0.8218(4) 0.170(3) Uani 1 1 d . . . . .
C3 C 0.7714(3) 0.69595(17) 0.7959(3) 0.0578(14) Uani 1 1 d . . . . .
H3 H 0.796711 0.722674 0.817328 0.069 Uiso 1 1 calc R U . . .
C33 C 0.9034(4) 0.4673(2) 0.9683(3) 0.0720(17) Uani 1 1 d . . . . .
H33 H 0.958588 0.468698 0.982177 0.086 Uiso 1 1 calc R U . . .
C81 C 0.2394(3) 0.1766(2) 0.9254(3) 0.0530(13) Uani 1 1 d . . . . .
C68 C 0.2629(3) 0.22305(18) 0.6170(3) 0.0533(13) Uani 1 1 d . . . . .
H68 H 0.208224 0.214295 0.622916 0.064 Uiso 1 1 calc R U . . .
C56 C 0.3614(3) 0.2980(2) 0.8445(3) 0.0588(14) Uani 1 1 d . . . . .
H56 H 0.376454 0.266498 0.855176 0.071 Uiso 1 1 calc R U . . .
C80 C 0.2405(3) 0.21685(19) 0.8807(3) 0.0523(13) Uani 1 1 d . . . . .
H80 H 0.234230 0.246638 0.903733 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4754(3) 0.6250(2) 0.6842(3) 0.0613(14) Uani 1 1 d . . . . .
H8 H 0.423684 0.622978 0.706124 0.074 Uiso 1 1 calc R U . . .
C43 C 0.7115(4) 0.4672(2) 0.6126(4) 0.0665(16) Uani 1 1 d . . . . .
C2 C 0.7008(4) 0.69493(18) 0.7601(3) 0.0648(15) Uani 1 1 d . . . . .
H2 H 0.666466 0.720992 0.750885 0.078 Uiso 1 1 calc R U . . .
C45 C 0.6006(4) 0.4740(2) 0.5293(4) 0.083(2) Uani 1 1 d . . . . .
H45 H 0.544494 0.472997 0.519208 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9408(3) 0.6504(2) 0.6993(3) 0.0598(14) Uani 1 1 d . . . . .
H22 H 0.885783 0.641771 0.681118 0.072 Uiso 1 1 calc R U . . .
C72 C 0.1388(3) 0.3019(2) 0.6661(3) 0.0657(16) Uani 1 1 d . . . . .
H72 H 0.179368 0.305693 0.629556 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8075(3) 0.63476(19) 0.9547(3) 0.0560(13) Uani 1 1 d . . . . .
H25 H 0.766492 0.654336 0.928003 0.067 Uiso 1 1 calc R U . . .
C82 C 0.2463(3) 0.1321(2) 0.8939(3) 0.0571(13) Uani 1 1 d . . . . .
H82 H 0.245069 0.104729 0.924112 0.068 Uiso 1 1 calc R U . . .
C37 C 0.9458(4) 0.4605(2) 0.8318(3) 0.0688(16) Uani 1 1 d . . . . .
H37 H 0.921263 0.444182 0.787716 0.083 Uiso 1 1 calc R U . . .
C59 C 0.3217(4) 0.38933(19) 0.8130(3) 0.0591(14) Uani 1 1 d . . . . .
F17 F -0.0315(3) 0.3453(4) 0.5609(4) 0.168(4) Uani 0.860(6) 1 d . . P A 1
C70 C 0.2611(4) 0.1786(2) 0.4972(4) 0.0706(17) Uani 1 1 d . . . . .
C57 C 0.4027(4) 0.3339(2) 0.8807(3) 0.0707(16) Uani 1 1 d D . . . .
C36 C 0.7409(4) 0.4653(2) 0.9297(4) 0.0702(16) Uani 1 1 d . . . . .
C58 C 0.3819(4) 0.3806(2) 0.8641(3) 0.0704(16) Uani 1 1 d . . . . .
H58 H 0.409134 0.405815 0.888037 0.085 Uiso 1 1 calc R U . . .
C74 C 0.0030(3) 0.3155(2) 0.7035(3) 0.0726(17) Uani 1 1 d . . . . .
H74 H -0.049537 0.327351 0.694402 0.087 Uiso 1 1 calc R U . . .
C44 C 0.6285(4) 0.4654(2) 0.6020(4) 0.0701(16) Uani 1 1 d . . . . .
C10 C 0.7074(3) 0.6366(2) 0.5793(3) 0.0609(14) Uani 1 1 d . . . . .
H10 H 0.750259 0.624277 0.613457 0.073 Uiso 1 1 calc R U . . .
F2 F 0.2972(5) 0.44754(16) 0.7234(3) 0.175(3) Uani 1 1 d . . . . .
C48 C 0.7657(4) 0.4766(2) 0.5557(4) 0.0737(17) Uani 1 1 d . . . . .
C86 C 0.2619(4) 0.0815(2) 0.7821(4) 0.0741(17) Uani 1 1 d . . . . .
C85 C 0.2324(4) 0.1805(2) 1.0080(3) 0.0654(15) Uani 1 1 d . . . . .
B4 B 0.2517(3) 0.2624(2) 0.7505(3) 0.0461(12) Uani 1 1 d . . . . .
C13A C 0.526(2) 0.6357(12) 0.8125(6) 0.06(5) Uiso 0.140(6) 1 d D . P A 2
H13A H 0.578865 0.631427 0.837677 0.078 Uiso 0.140(6) 1 calc R U P A 2
C46 C 0.6522(5) 0.4839(2) 0.4729(4) 0.084(2) Uani 1 1 d . . . . .
H46 H 0.631602 0.489843 0.424129 0.100 Uiso 1 1 calc R U . . .
C35 C 0.7660(5) 0.4699(2) 1.0032(4) 0.0796(18) Uani 1 1 d . . . . .
H35 H 0.726752 0.473265 1.041130 0.095 Uiso 1 1 calc R U . . .
C34 C 0.8457(5) 0.4698(2) 1.0230(4) 0.0791(18) Uani 1 1 d . . . . .
H34 H 0.861152 0.471500 1.074113 0.095 Uiso 1 1 calc R U . . .
F10 F 0.2157(7) 0.2014(2) 0.4518(6) 0.189(5) Uani 0.860(6) 1 d . . P A 1
C73 C 0.0621(3) 0.3194(3) 0.6492(3) 0.080(2) Uani 1 1 d D . . . .
C29 C 0.7790(5) 0.4053(2) 0.7732(4) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.793843 0.378044 0.800631 0.110 Uiso 1 1 calc R U . . .
F16 F 0.0746(5) 0.3839(4) 0.5736(6) 0.208(5) Uani 0.860(6) 1 d . . P A 1
C27 C 0.8238(4) 0.6574(2) 1.0297(3) 0.0792(19) Uani 1 1 d . . . . .
H27A H 0.772728 0.662856 1.055258 0.119 Uiso 1 1 calc R U . . .
H27B H 0.851507 0.687327 1.022444 0.119 Uiso 1 1 calc R U . . .
H27C H 0.857550 0.636500 1.060123 0.119 Uiso 1 1 calc R U . . .
C47 C 0.7327(4) 0.4855(2) 0.4854(4) 0.0803(19) Uani 1 1 d . . . . .
H47 H 0.767434 0.492784 0.445231 0.096 Uiso 1 1 calc R U . . .
C62 C 0.2993(5) 0.4383(2) 0.7955(5) 0.088(2) Uani 1 1 d . . . . .
C30 C 0.7557(5) 0.4068(2) 0.7022(4) 0.098(3) Uani 1 1 d . . . . .
H30 H 0.749615 0.380787 0.669445 0.117 Uiso 1 1 calc R U . . .
C38 C 0.9684(4) 0.5100(2) 0.8067(4) 0.090(2) Uani 1 1 d . . . . .
H38A H 0.919763 0.527111 0.791750 0.135 Uiso 1 1 calc R U . . .
H38B H 1.005083 0.508155 0.764186 0.135 Uiso 1 1 calc R U . . .
H38C H 0.994976 0.526618 0.847995 0.135 Uiso 1 1 calc R U . . .
C39 C 1.0217(4) 0.4333(2) 0.8536(4) 0.092(2) Uani 1 1 d . . . . .
H39A H 1.050223 0.450039 0.893520 0.137 Uiso 1 1 calc R U . . .
H39B H 1.056655 0.430360 0.810072 0.137 Uiso 1 1 calc R U . . .
H39C H 1.006675 0.401900 0.871201 0.137 Uiso 1 1 calc R U . . .
C24 C 1.0019(5) 0.6229(3) 0.6533(3) 0.093(2) Uani 1 1 d . . . . .
H24A H 1.056018 0.635098 0.663246 0.140 Uiso 1 1 calc R U . . .
H24B H 0.989193 0.626352 0.600008 0.140 Uiso 1 1 calc R U . . .
H24C H 0.999680 0.589644 0.667025 0.140 Uiso 1 1 calc R U . . .
F6 F 0.5267(5) 0.3068(4) 0.9097(7) 0.235(7) Uani 0.860(6) 1 d . . P A 1
C49 C 0.5709(4) 0.4554(2) 0.6638(4) 0.085(2) Uani 1 1 d . . . . .
H49 H 0.602429 0.441592 0.706230 0.102 Uiso 1 1 calc R U . . .
C52 C 0.8569(4) 0.4768(3) 0.5687(4) 0.096(2) Uani 1 1 d . . . . .
H52 H 0.868617 0.457397 0.614089 0.115 Uiso 1 1 calc R U . . .
F18 F 0.0793(5) 0.3201(5) 0.5210(3) 0.206(5) Uani 0.860(6) 1 d . . P A 1
C50 C 0.5312(4) 0.5007(2) 0.6924(4) 0.095(2) Uani 1 1 d . . . . .
H50A H 0.572873 0.523725 0.705063 0.143 Uiso 1 1 calc R U . . .
H50B H 0.499435 0.493673 0.736875 0.143 Uiso 1 1 calc R U . . .
H50C H 0.495927 0.513603 0.653357 0.143 Uiso 1 1 calc R U . . .
C40 C 0.6533(4) 0.4654(2) 0.9018(5) 0.077(2) Uani 0.860(6) 1 d D . P A 1
H40 H 0.652627 0.482260 0.852848 0.092 Uiso 0.860(6) 1 calc R U P A 1
C12 C 0.7244(5) 0.6881(2) 0.5639(5) 0.103(3) Uani 1 1 d . . . . .
H12A H 0.681979 0.700994 0.531687 0.155 Uiso 1 1 calc R U . . .
H12B H 0.776405 0.691133 0.539020 0.155 Uiso 1 1 calc R U . . .
H12C H 0.725866 0.705442 0.611212 0.155 Uiso 1 1 calc R U . . .
C26 C 0.7724(5) 0.5867(3) 0.9653(4) 0.102(3) Uani 1 1 d . . . . .
H26A H 0.810337 0.567159 0.993503 0.152 Uiso 1 1 calc R U . . .
H26B H 0.761883 0.572395 0.916403 0.152 Uiso 1 1 calc R U . . .
H26C H 0.721892 0.589243 0.992851 0.152 Uiso 1 1 calc R U . . .
C51 C 0.5045(5) 0.4197(3) 0.6423(5) 0.116(3) Uani 1 1 d . . . . .
H51A H 0.467586 0.434032 0.606081 0.174 Uiso 1 1 calc R U . . .
H51B H 0.474794 0.410623 0.687097 0.174 Uiso 1 1 calc R U . . .
H51C H 0.529223 0.391770 0.620181 0.174 Uiso 1 1 calc R U . . .
C11 C 0.7128(5) 0.6106(3) 0.5048(5) 0.112(3) Uani 1 1 d . . . . .
H11A H 0.696510 0.577805 0.511748 0.168 Uiso 1 1 calc R U . . .
H11B H 0.768225 0.611649 0.486802 0.168 Uiso 1 1 calc R U . . .
H11C H 0.677065 0.625557 0.468148 0.168 Uiso 1 1 calc R U . . .
F5 F 0.4364(9) 0.2901(4) 0.9851(7) 0.294(8) Uani 0.860(6) 1 d . . P A 1
C23 C 0.9526(6) 0.7022(3) 0.6858(4) 0.115(3) Uani 1 1 d . . . . .
H23A H 0.912323 0.719968 0.713679 0.173 Uiso 1 1 calc R U . . .
H23B H 0.946619 0.708843 0.632325 0.173 Uiso 1 1 calc R U . . .
H23C H 1.006541 0.711422 0.702544 0.173 Uiso 1 1 calc R U . . .
C14 C 0.4664(6) 0.6715(4) 0.8352(5) 0.103(4) Uani 0.860(6) 1 d D . P A 1
H14A H 0.414022 0.656331 0.828503 0.155 Uiso 0.860(6) 1 calc R U P A 1
H14B H 0.469218 0.699463 0.803439 0.155 Uiso 0.860(6) 1 calc R U P A 1
H14C H 0.473309 0.680726 0.887635 0.155 Uiso 0.860(6) 1 calc R U P A 1
C53 C 0.8879(6) 0.5259(3) 0.5832(6) 0.136(3) Uani 1 1 d . . . . .
H53A H 0.882763 0.544572 0.537448 0.204 Uiso 1 1 calc R U . . .
H53B H 0.944485 0.524386 0.598447 0.204 Uiso 1 1 calc R U . . .
H53C H 0.856358 0.540431 0.622944 0.204 Uiso 1 1 calc R U . . .
C54 C 0.9050(5) 0.4555(3) 0.5024(6) 0.141(4) Uani 1 1 d . . . . .
H54A H 0.888273 0.422927 0.494352 0.211 Uiso 1 1 calc R U . . .
H54B H 0.962591 0.456498 0.514031 0.211 Uiso 1 1 calc R U . . .
H54C H 0.894221 0.473845 0.457059 0.211 Uiso 1 1 calc R U . . .
C41 C 0.5978(5) 0.4919(3) 0.9531(6) 0.124(4) Uani 0.860(6) 1 d D . P A 1
H41A H 0.543647 0.492689 0.931152 0.186 Uiso 0.860(6) 1 calc R U P A 1
H41B H 0.617613 0.524015 0.959620 0.186 Uiso 0.860(6) 1 calc R U P A 1
H41C H 0.596070 0.476126 1.001673 0.186 Uiso 0.860(6) 1 calc R U P A 1
C42 C 0.6241(9) 0.4155(3) 0.8866(9) 0.201(9) Uani 0.860(6) 1 d D . P A 1
H42A H 0.613634 0.399627 0.934077 0.301 Uiso 0.860(6) 1 calc R U P A 1
H42B H 0.665395 0.398250 0.859151 0.301 Uiso 0.860(6) 1 calc R U P A 1
H42C H 0.574503 0.416603 0.856753 0.301 Uiso 0.860(6) 1 calc R U P A 1
C15 C 0.5192(10) 0.5891(3) 0.8467(6) 0.171(7) Uani 0.860(6) 1 d D . P A 1
H15A H 0.527146 0.590277 0.900999 0.257 Uiso 0.860(6) 1 calc R U P A 1
H15B H 0.557636 0.566985 0.824986 0.257 Uiso 0.860(6) 1 calc R U P A 1
H15C H 0.464306 0.578634 0.835471 0.257 Uiso 0.860(6) 1 calc R U P A 1
C77 C 0.0453(5) 0.3413(4) 0.5821(5) 0.145(5) Uani 1 1 d D . . . .
F17A F -0.0071(18) 0.3755(11) 0.5882(12) 0.17(2) Uiso 0.140(6) 1 d D . P A 2
F5A F 0.446(2) 0.3423(11) 0.9993(8) 0.34(7) Uiso 0.140(6) 1 d D . P A 2
F18A F 0.015(2) 0.3131(9) 0.5316(9) 0.22(3) Uiso 0.140(6) 1 d D . P A 2
F6A F 0.4728(14) 0.2796(4) 0.9456(13) 0.089(11) Uiso 0.140(6) 1 d D . P A 2
F16A F 0.1077(9) 0.3604(11) 0.5506(12) 0.115(15) Uiso 0.140(6) 1 d D . P A 2
F11A F 0.1840(14) 0.1806(10) 0.5012(13) 0.051(6) Uiso 0.140(6) 1 d . . P A 2
F10A F 0.2761(14) 0.1939(9) 0.4296(13) 0.052(6) Uiso 0.140(6) 1 d . . P A 2
F4 F 0.4838(4) 0.3573(2) 0.9800(3) 0.120(2) Uani 0.860(6) 1 d . . P A 1
F12A F 0.280(2) 0.1379(11) 0.4965(19) 0.074(8) Uiso 0.140(6) 1 d . . P A 2
C61 C 0.4613(6) 0.3242(3) 0.9338(5) 0.126(4) Uani 1 1 d D . . . .
C14A C 0.500(2) 0.6856(10) 0.831(3) 0.040(10) Uiso 0.140(6) 1 d D . P A 2
H14D H 0.544388 0.707151 0.819590 0.060 Uiso 0.140(6) 1 calc R U P A 2
H14E H 0.486946 0.687765 0.883890 0.060 Uiso 0.140(6) 1 calc R U P A 2
H14F H 0.452961 0.694018 0.800634 0.060 Uiso 0.140(6) 1 calc R U P A 2
C15A C 0.4706(18) 0.5995(9) 0.8481(19) 0.028(7) Uiso 0.140(6) 1 d D . P A 2
H15D H 0.481238 0.598282 0.901956 0.042 Uiso 0.140(6) 1 calc R U P A 2
H15E H 0.480817 0.568647 0.826032 0.042 Uiso 0.140(6) 1 calc R U P A 2
H15F H 0.414437 0.608384 0.839214 0.042 Uiso 0.140(6) 1 calc R U P A 2
C13 C 0.5324(6) 0.6376(3) 0.8138(4) 0.065(7) Uani 0.860(6) 1 d D . P A 1
H13 H 0.584071 0.650036 0.834828 0.078 Uiso 0.860(6) 1 calc R U P A 1
C40A C 0.640(2) 0.4573(9) 0.9405(12) 0.046(10) Uiso 0.140(6) 1 d D . P A 2
H40A H 0.612986 0.486692 0.922786 0.055 Uiso 0.140(6) 1 calc R U P A 2
C41A C 0.6045(19) 0.4457(11) 1.0164(10) 0.041(8) Uiso 0.140(6) 1 d D . P A 2
H41D H 0.546225 0.441787 1.011458 0.062 Uiso 0.140(6) 1 calc R U P A 2
H41E H 0.616180 0.471355 1.051327 0.062 Uiso 0.140(6) 1 calc R U P A 2
H41F H 0.628466 0.416573 1.035273 0.062 Uiso 0.140(6) 1 calc R U P A 2
C42A C 0.620(2) 0.4192(10) 0.8832(12) 0.019(7) Uiso 0.140(6) 1 d D . P A 2
H42D H 0.631384 0.388322 0.905030 0.029 Uiso 0.140(6) 1 calc R U P A 2
H42E H 0.653773 0.423697 0.838957 0.029 Uiso 0.140(6) 1 calc R U P A 2
H42F H 0.563516 0.421256 0.868970 0.029 Uiso 0.140(6) 1 calc R 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 C28 1.973(6) . ?
Co1 C1 1.988(5) . ?
F13 C78 1.319(6) . ?
F14 C78 1.355(6) . ?
F15 C78 1.344(6) . ?
N2 C1 1.360(6) . ?
N2 C3 1.381(6) . ?
N2 C16 1.448(6) . ?
N1 C1 1.365(6) . ?
N1 C2 1.383(6) . ?
N1 C4 1.434(6) . ?
F24 C85 1.305(7) . ?
F21 C86 1.306(7) . ?
F23 C85 1.333(7) . ?
F22 C85 1.316(7) . ?
F20 C86 1.340(7) . ?
F8 C69 1.279(6) . ?
C16 C21 1.396(7) . ?
C16 C17 1.403(7) . ?
F19 C86 1.301(8) . ?
N3 C28 1.371(6) . ?
N3 C29 1.376(7) . ?
N3 C31 1.445(7) . ?
F9 C69 1.288(6) . ?
N4 C28 1.372(6) . ?
N4 C30 1.372(7) . ?
N4 C43 1.445(7) . ?
C76 C75 1.378(7) . ?
C76 C71 1.406(7) . ?
C76 H76 0.9500 . ?
C71 C72 1.380(7) . ?
C71 B4 1.640(7) . ?
F12 C70 1.324(8) . ?
C66 C65 1.366(7) . ?
C66 C67 1.393(7) . ?
C66 H66 0.9500 . ?
F7 C69 1.305(6) . ?
C55 C56 1.390(7) . ?
C55 C60 1.400(7) . ?
C55 B4 1.653(8) . ?
C4 C5 1.407(7) . ?
C4 C9 1.407(7) . ?
C75 C74 1.386(7) . ?
C75 C78 1.482(7) . ?
C65 C64 1.391(6) . ?
C65 C69 1.471(7) . ?
C64 C63 1.388(7) . ?
C64 H64 0.9500 . ?
C63 C68 1.404(7) . ?
C63 B4 1.641(7) . ?
C18 C19 1.380(7) . ?
C18 C17 1.394(7) . ?
C18 H18 0.9500 . ?
C21 C20 1.395(7) . ?
C21 C25 1.527(7) . ?
C79 C80 1.405(7) . ?
C79 C84 1.406(7) . ?
C79 B4 1.648(8) . ?
C32 C31 1.380(7) . ?
C32 C33 1.417(8) . ?
C32 C37 1.514(8) . ?
C17 C22 1.519(7) . ?
F11 C70 1.342(8) . ?
C67 C68 1.381(7) . ?
C67 C70 1.483(8) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
F1 C62 1.326(8) . ?
F4A C61 1.312(5) . ?
C31 C36 1.403(8) . ?
C5 C6 1.408(7) . ?
C5 C10 1.497(7) . ?
C20 H20 0.9500 . ?
C60 C59 1.381(8) . ?
C60 H60 0.9500 . ?
C83 C84 1.388(7) . ?
C83 C82 1.390(7) . ?
C83 C86 1.492(8) . ?
C7 C8 1.381(8) . ?
C7 C6 1.381(8) . ?
C7 H7 0.9500 . ?
C9 C8 1.393(7) . ?
C9 C13A 1.520(5) . ?
C9 C13 1.530(9) . ?
C6 H6 0.9500 . ?
C84 H84 0.9500 . ?
F3 C62 1.299(8) . ?
C3 C2 1.334(7) . ?
C3 H3 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C81 C82 1.391(7) . ?
C81 C80 1.400(7) . ?
C81 C85 1.489(8) . ?
C68 H68 0.9500 . ?
C56 C57 1.390(7) . ?
C56 H56 0.9500 . ?
C80 H80 0.9500 . ?
C8 H8 0.9500 . ?
C43 C48 1.393(9) . ?
C43 C44 1.393(8) . ?
C2 H2 0.9500 . ?
C45 C46 1.360(10) . ?
C45 C44 1.401(8) . ?
C45 H45 0.9500 . ?
C22 C23 1.508(9) . ?
C22 C24 1.530(8) . ?
C22 H22 1.0000 . ?
C72 C73 1.400(7) . ?
C72 H72 0.9500 . ?
C25 C26 1.501(8) . ?
C25 C27 1.513(8) . ?
C25 H25 1.0000 . ?
C82 H82 0.9500 . ?
C37 C38 1.529(8) . ?
C37 C39 1.530(9) . ?
C37 H37 1.0000 . ?
C59 C58 1.375(8) . ?
C59 C62 1.477(8) . ?
F17 C77 1.335(9) . ?
C70 F12A 1.20(3) . ?
C70 F10 1.281(8) . ?
C70 F11A 1.29(2) . ?
C70 F10A 1.31(2) . ?
C57 C61 1.384(7) . ?
C57 C58 1.405(8) . ?
C36 C35 1.385(9) . ?
C36 C40 1.537(9) . ?
C36 C40A 1.71(3) . ?
C58 H58 0.9500 . ?
C74 C73 1.392(8) . ?
C74 H74 0.9500 . ?
C44 C49 1.497(10) . ?
C10 C12 1.520(8) . ?
C10 C11 1.529(9) . ?
C10 H10 1.0000 . ?
F2 C62 1.319(9) . ?
C48 C47 1.391(9) . ?
C48 C52 1.534(9) . ?
C13A C14A 1.519(5) . ?
C13A C15A 1.519(5) . ?
C13A H13A 1.0000 . ?
C46 C47 1.358(9) . ?
C46 H46 0.9500 . ?
C35 C34 1.370(9) . ?
C35 H35 0.9500 . ?
C34 H34 0.9500 . ?
C73 C77 1.382(7) . ?
C29 C30 1.328(9) . ?
C29 H29 0.9500 . ?
F16 C77 1.316(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C47 H47 0.9500 . ?
C30 H30 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F6 C61 1.274(13) . ?
C49 C50 1.541(9) . ?
C49 C51 1.547(10) . ?
C49 H49 1.0000 . ?
C52 C53 1.512(10) . ?
C52 C54 1.559(11) . ?
C52 H52 1.0000 . ?
F18 C77 1.376(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C40 C41 1.509(5) . ?
C40 C42 1.525(5) . ?
C40 H40 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F5 C61 1.402(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 C13 1.514(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C15 C13 1.520(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C77 F16A 1.304(5) . ?
C77 F18A 1.309(5) . ?
C77 F17A 1.312(5) . ?
F5A C61 1.310(5) . ?
F6A C61 1.301(5) . ?
F4 C61 1.308(9) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C13 H13 1.0000 . ?
C40A C41A 1.521(5) . ?
C40A C42A 1.525(5) . ?
C40A H40A 1.0000 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 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
C28 Co1 C1 178.4(2) . . ?
C1 N2 C3 111.7(4) . . ?
C1 N2 C16 126.6(4) . . ?
C3 N2 C16 121.7(4) . . ?
C1 N1 C2 110.9(4) . . ?
C1 N1 C4 127.2(4) . . ?
C2 N1 C4 121.7(4) . . ?
C21 C16 C17 123.3(4) . . ?
C21 C16 N2 117.6(4) . . ?
C17 C16 N2 118.8(4) . . ?
C28 N3 C29 111.7(5) . . ?
C28 N3 C31 126.8(4) . . ?
C29 N3 C31 121.4(5) . . ?
C28 N4 C30 111.9(5) . . ?
C28 N4 C43 126.4(4) . . ?
C30 N4 C43 121.6(5) . . ?
C75 C76 C71 122.4(5) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
C72 C71 C76 114.8(5) . . ?
C72 C71 B4 122.8(4) . . ?
C76 C71 B4 122.3(4) . . ?
N2 C1 N1 103.5(4) . . ?
N2 C1 Co1 129.8(3) . . ?
N1 C1 Co1 126.3(4) . . ?
C65 C66 C67 118.8(4) . . ?
C65 C66 H66 120.6 . . ?
C67 C66 H66 120.6 . . ?
C56 C55 C60 115.6(5) . . ?
C56 C55 B4 122.7(4) . . ?
C60 C55 B4 121.7(4) . . ?
C5 C4 C9 122.9(4) . . ?
C5 C4 N1 118.1(5) . . ?
C9 C4 N1 118.8(4) . . ?
C76 C75 C74 120.8(5) . . ?
C76 C75 C78 119.4(5) . . ?
C74 C75 C78 119.8(5) . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 C69 119.7(4) . . ?
C64 C65 C69 119.7(5) . . ?
C63 C64 C65 123.0(5) . . ?
C63 C64 H64 118.5 . . ?
C65 C64 H64 118.5 . . ?
C64 C63 C68 114.7(4) . . ?
C64 C63 B4 124.6(4) . . ?
C68 C63 B4 120.7(4) . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C25 122.4(4) . . ?
C20 C21 C25 120.8(5) . . ?
C80 C79 C84 114.9(5) . . ?
C80 C79 B4 122.2(5) . . ?
C84 C79 B4 122.9(4) . . ?
F13 C78 F15 105.2(4) . . ?
F13 C78 F14 104.6(4) . . ?
F15 C78 F14 105.8(4) . . ?
F13 C78 C75 114.7(4) . . ?
F15 C78 C75 114.1(5) . . ?
F14 C78 C75 111.6(4) . . ?
C31 C32 C33 116.1(6) . . ?
C31 C32 C37 122.5(5) . . ?
C33 C32 C37 121.4(5) . . ?
C18 C17 C16 117.2(4) . . ?
C18 C17 C22 120.3(5) . . ?
C16 C17 C22 122.4(4) . . ?
C68 C67 C66 119.6(5) . . ?
C68 C67 C70 120.8(5) . . ?
C66 C67 C70 119.6(5) . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C32 C31 C36 123.8(5) . . ?
C32 C31 N3 117.3(5) . . ?
C36 C31 N3 118.5(5) . . ?
C4 C5 C6 116.3(5) . . ?
C4 C5 C10 123.2(5) . . ?
C6 C5 C10 120.5(5) . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C59 C60 C55 122.5(5) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
C84 C83 C82 120.4(5) . . ?
C84 C83 C86 120.8(5) . . ?
C82 C83 C86 118.8(5) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N3 C28 N4 102.2(5) . . ?
N3 C28 Co1 128.1(4) . . ?
N4 C28 Co1 129.7(4) . . ?
C8 C9 C4 117.9(5) . . ?
C8 C9 C13A 115.0(14) . . ?
C4 C9 C13A 127.1(14) . . ?
C8 C9 C13 119.6(6) . . ?
C4 C9 C13 122.5(6) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C83 C84 C79 123.4(5) . . ?
C83 C84 H84 118.3 . . ?
C79 C84 H84 118.3 . . ?
F8 C69 F9 106.8(6) . . ?
F8 C69 F7 103.1(5) . . ?
F9 C69 F7 101.9(5) . . ?
F8 C69 C65 114.9(4) . . ?
F9 C69 C65 113.9(5) . . ?
F7 C69 C65 114.9(5) . . ?
C2 C3 N2 106.5(4) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C34 C33 C32 121.5(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C82 C81 C80 120.9(5) . . ?
C82 C81 C85 118.6(5) . . ?
C80 C81 C85 120.5(5) . . ?
C67 C68 C63 123.3(5) . . ?
C67 C68 H68 118.3 . . ?
C63 C68 H68 118.3 . . ?
C57 C56 C55 123.5(5) . . ?
C57 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C81 C80 C79 122.4(5) . . ?
C81 C80 H80 118.8 . . ?
C79 C80 H80 118.8 . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C48 C43 C44 123.6(6) . . ?
C48 C43 N4 119.1(6) . . ?
C44 C43 N4 116.9(6) . . ?
C3 C2 N1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C23 C22 C17 110.8(5) . . ?
C23 C22 C24 109.1(6) . . ?
C17 C22 C24 112.8(5) . . ?
C23 C22 H22 108.0 . . ?
C17 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C71 C72 C73 124.8(5) . . ?
C71 C72 H72 117.6 . . ?
C73 C72 H72 117.6 . . ?
C26 C25 C27 110.0(5) . . ?
C26 C25 C21 110.2(5) . . ?
C27 C25 C21 113.5(4) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C21 C25 H25 107.7 . . ?
C83 C82 C81 118.1(5) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C32 C37 C38 110.1(5) . . ?
C32 C37 C39 114.8(5) . . ?
C38 C37 C39 109.8(5) . . ?
C32 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 C62 119.5(6) . . ?
C60 C59 C62 119.9(6) . . ?
F12A C70 F11A 108(2) . . ?
F12A C70 F10A 105(2) . . ?
F11A C70 F10A 103.6(16) . . ?
F10 C70 F12 108.5(7) . . ?
F10 C70 F11 105.9(8) . . ?
F12 C70 F11 100.3(6) . . ?
F12A C70 C67 115.7(14) . . ?
F10 C70 C67 114.5(6) . . ?
F11A C70 C67 113.3(11) . . ?
F10A C70 C67 110.5(11) . . ?
F12 C70 C67 114.7(6) . . ?
F11 C70 C67 111.6(5) . . ?
C61 C57 C56 121.0(6) . . ?
C61 C57 C58 120.4(6) . . ?
C56 C57 C58 118.6(5) . . ?
C35 C36 C31 116.8(6) . . ?
C35 C36 C40 125.9(7) . . ?
C31 C36 C40 117.2(6) . . ?
C35 C36 C40A 101.2(9) . . ?
C31 C36 C40A 141.0(9) . . ?
C59 C58 C57 119.3(5) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C75 C74 C73 119.2(5) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C43 C44 C45 116.2(7) . . ?
C43 C44 C49 123.1(6) . . ?
C45 C44 C49 120.7(6) . . ?
C5 C10 C12 110.2(5) . . ?
C5 C10 C11 113.8(5) . . ?
C12 C10 C11 107.4(6) . . ?
C5 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C47 C48 C43 116.3(6) . . ?
C47 C48 C52 121.3(7) . . ?
C43 C48 C52 122.3(6) . . ?
F19 C86 F21 108.9(6) . . ?
F19 C86 F20 104.5(6) . . ?
F21 C86 F20 103.3(5) . . ?
F19 C86 C83 114.4(5) . . ?
F21 C86 C83 112.5(5) . . ?
F20 C86 C83 112.5(6) . . ?
F24 C85 F22 108.5(6) . . ?
F24 C85 F23 103.6(5) . . ?
F22 C85 F23 103.6(5) . . ?
F24 C85 C81 114.7(5) . . ?
F22 C85 C81 112.8(5) . . ?
F23 C85 C81 112.8(5) . . ?
C71 B4 C63 110.2(4) . . ?
C71 B4 C79 110.4(4) . . ?
C63 B4 C79 108.8(4) . . ?
C71 B4 C55 108.3(4) . . ?
C63 B4 C55 108.3(4) . . ?
C79 B4 C55 110.8(4) . . ?
C14A C13A C15A 112.1(5) . . ?
C14A C13A C9 108(3) . . ?
C15A C13A C9 119(2) . . ?
C14A C13A H13A 105.2 . . ?
C15A C13A H13A 105.2 . . ?
C9 C13A H13A 105.2 . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C34 C35 C36 122.0(7) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C34 C33 119.6(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C77 C73 C74 120.3(6) . . ?
C77 C73 C72 121.7(5) . . ?
C74 C73 C72 117.9(5) . . ?
C30 C29 N3 107.1(5) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C46 C47 C48 121.7(7) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
F3 C62 F2 106.4(7) . . ?
F3 C62 F1 103.5(7) . . ?
F2 C62 F1 103.8(6) . . ?
F3 C62 C59 113.8(6) . . ?
F2 C62 C59 113.6(6) . . ?
F1 C62 C59 114.7(7) . . ?
C29 C30 N4 107.0(5) . . ?
C29 C30 H30 126.5 . . ?
N4 C30 H30 126.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C49 C50 111.4(6) . . ?
C44 C49 C51 113.7(6) . . ?
C50 C49 C51 109.1(6) . . ?
C44 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
C53 C52 C48 111.3(6) . . ?
C53 C52 C54 108.3(7) . . ?
C48 C52 C54 113.3(6) . . ?
C53 C52 H52 107.9 . . ?
C48 C52 H52 107.9 . . ?
C54 C52 H52 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C40 C42 112.3(5) . . ?
C41 C40 C36 112.7(7) . . ?
C42 C40 C36 110.9(8) . . ?
C41 C40 H40 106.9 . . ?
C42 C40 H40 106.9 . . ?
C36 C40 H40 106.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F16A C77 F18A 105.3(5) . . ?
F16A C77 F17A 105.1(5) . . ?
F18A C77 F17A 104.9(5) . . ?
F16 C77 F17 104.1(8) . . ?
F16 C77 F18 99.2(7) . . ?
F17 C77 F18 102.1(8) . . ?
F16A C77 C73 114.1(5) . . ?
F18A C77 C73 113.4(5) . . ?
F17A C77 C73 113.1(5) . . ?
F16 C77 C73 116.4(10) . . ?
F17 C77 C73 118.2(6) . . ?
F18 C77 C73 114.2(9) . . ?
F6 C61 F4 104.7(8) . . ?
F6A C61 F5A 105.5(5) . . ?
F6A C61 F4A 105.4(5) . . ?
F5A C61 F4A 104.8(5) . . ?
F6 C61 C57 116.4(10) . . ?
F6A C61 C57 114.1(5) . . ?
F4 C61 C57 119.1(8) . . ?
F5A C61 C57 113.2(5) . . ?
F4A C61 C57 112.9(5) . . ?
F6 C61 F5 102.2(10) . . ?
F4 C61 F5 99.7(9) . . ?
C57 C61 F5 112.2(8) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C13 C15 112.0(5) . . ?
C14 C13 C9 113.2(7) . . ?
C15 C13 C9 108.6(7) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C9 C13 H13 107.6 . . ?
C41A C40A C42A 111.4(5) . . ?
C41A C40A C36 121(2) . . ?
C42A C40A C36 103(2) . . ?
C41A C40A H40A 106.9 . . ?
C42A C40A H40A 106.9 . . ?
C36 C40A H40A 106.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.066


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2377593'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H56 B Co F24 N2'
_chemical_formula_sum            'C66 H56 B Co F24 N2'
_chemical_formula_weight         1402.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.970(3)
_cell_length_b                   19.245(4)
_cell_length_c                   25.726(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.04(3)
_cell_angle_gamma                90
_cell_volume                     6302(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            44865
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12349
_reflns_number_gt                7345
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0715P)²+3.9856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12349
_refine_ls_number_parameters     875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.04364(4) 0.21645(3) 0.62208(2) 0.04912(18) Uani 1 1 d . . . . .
F11 F 0.15837(16) 0.40151(10) 0.84440(7) 0.0415(5) Uani 1 1 d . . . . .
F24 F 0.78026(16) 0.44427(9) 0.84480(9) 0.0438(5) Uani 1 1 d . . . . .
F10 F 0.11045(16) 0.45723(10) 0.77118(8) 0.0439(5) Uani 1 1 d . . . . .
F12 F 0.08769(15) 0.34649(10) 0.77393(8) 0.0424(5) Uani 1 1 d . . . . .
F3 F 0.36367(18) 0.05039(12) 0.63635(8) 0.0559(6) Uani 1 1 d . . . . .
F1 F 0.4845(2) 0.12693(12) 0.64646(8) 0.0571(6) Uani 1 1 d . . . . .
F19 F 0.79570(19) 0.08547(11) 0.79160(11) 0.0664(7) Uani 1 1 d . . . . .
F7 F 0.53228(18) 0.45007(13) 0.68947(10) 0.0635(7) Uani 1 1 d . . . . .
F2 F 0.5155(2) 0.02761(13) 0.68260(9) 0.0661(7) Uani 1 1 d . . . . .
N2 N -0.0535(2) 0.29067(13) 0.51963(10) 0.0243(6) Uani 1 1 d . . . . .
F15 F 0.52570(19) 0.38914(15) 1.03897(10) 0.0693(7) Uani 1 1 d . . . . .
N1 N -0.1628(2) 0.22214(12) 0.54665(10) 0.0248(6) Uani 1 1 d . . . . .
F22 F 0.9089(2) 0.39084(12) 0.88969(12) 0.0825(9) Uani 1 1 d . . . . .
F23 F 0.8972(2) 0.40111(13) 0.80683(13) 0.0836(10) Uani 1 1 d . . . . .
F21 F 0.9331(2) 0.14309(14) 0.80181(16) 0.1027(12) Uani 1 1 d . . . . .
C48 C 0.3249(2) 0.33391(15) 0.80600(12) 0.0264(7) Uani 1 1 d . . . . .
H48 H 0.299653 0.308526 0.832672 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6740(2) 0.31864(16) 0.83262(12) 0.0263(7) Uani 1 1 d . . . . .
H64 H 0.636839 0.360348 0.836190 0.032 Uiso 1 1 calc R U . . .
F14 F 0.3674(2) 0.3594(2) 1.02884(13) 0.1123(13) Uani 1 1 d . . . . .
C35 C 0.4353(2) 0.18314(16) 0.79597(12) 0.0260(7) Uani 1 1 d . . . . .
F9 F 0.3989(3) 0.4171(2) 0.63791(10) 0.1204(15) Uani 1 1 d . . . . .
C1 C -0.0616(2) 0.24404(15) 0.55836(12) 0.0256(7) Uani 1 1 d . . . . .
C61 C 0.7868(3) 0.19906(16) 0.82441(12) 0.0281(7) Uani 1 1 d . . . . .
F8 F 0.3975(3) 0.51119(15) 0.67940(15) 0.1208(15) Uani 1 1 d . . . . .
C44 C 0.4554(2) 0.35598(15) 0.75513(12) 0.0269(7) Uani 1 1 d . . . . .
H44 H 0.521679 0.346331 0.746121 0.032 Uiso 1 1 calc R U . . .
C47 C 0.2615(2) 0.38563(16) 0.77880(12) 0.0262(7) Uani 1 1 d . . . . .
C59 C 0.6179(2) 0.25606(15) 0.82489(12) 0.0242(7) Uani 1 1 d . . . . .
C63 C 0.7823(2) 0.32217(15) 0.83529(12) 0.0260(7) Uani 1 1 d . . . . .
C43 C 0.4243(2) 0.31769(15) 0.79571(12) 0.0237(7) Uani 1 1 d . . . . .
C39 C 0.4089(3) 0.10298(16) 0.72077(12) 0.0278(7) Uani 1 1 d . . . . .
C16 C 0.0410(2) 0.33161(15) 0.52016(12) 0.0260(7) Uani 1 1 d . . . . .
C40 C 0.4576(2) 0.16010(15) 0.74776(12) 0.0263(7) Uani 1 1 d . . . . .
H40 H 0.508490 0.184683 0.732859 0.032 Uiso 1 1 calc R U . . .
C5 C -0.2340(3) 0.19792(17) 0.62634(13) 0.0318(8) Uani 1 1 d . . . . .
C60 C 0.6782(3) 0.19617(16) 0.82132(12) 0.0288(7) Uani 1 1 d . . . . .
H60 H 0.644037 0.152332 0.816668 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2954(3) 0.42341(16) 0.73917(13) 0.0293(7) Uani 1 1 d . . . . .
H46 H 0.252773 0.459046 0.720614 0.035 Uiso 1 1 calc R U . . .
C2 C -0.2170(3) 0.25444(17) 0.50120(13) 0.0306(8) Uani 1 1 d . . . . .
C4 C -0.2046(2) 0.17286(16) 0.58018(13) 0.0284(7) Uani 1 1 d . . . . .
C37 C 0.3069(3) 0.08841(16) 0.78779(13) 0.0301(7) Uani 1 1 d . . . . .
C62 C 0.8397(3) 0.26186(16) 0.83099(12) 0.0281(7) Uani 1 1 d . . . . .
H62 H 0.913438 0.263847 0.832544 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1483(3) 0.29719(17) 0.48462(13) 0.0294(7) Uani 1 1 d . . . . .
C45 C 0.3924(3) 0.40798(16) 0.72736(12) 0.0279(7) Uani 1 1 d . . . . .
F20 F 0.8804(3) 0.10638(16) 0.86831(11) 0.1331(17) Uani 1 1 d . . . . .
C17 C 0.1081(3) 0.31464(16) 0.48526(13) 0.0296(7) Uani 1 1 d . . . . .
C36 C 0.3568(2) 0.14573(16) 0.81471(13) 0.0275(7) Uani 1 1 d . . . . .
H36 H 0.337109 0.159971 0.846795 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0819(3) 0.25669(17) 0.44466(13) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.004079 0.257312 0.431775 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0600(3) 0.38697(16) 0.55659(13) 0.0301(7) Uani 1 1 d . . . . .
C9 C -0.2076(3) 0.10216(17) 0.56649(14) 0.0326(8) Uani 1 1 d . . . . .
C50 C 0.1555(3) 0.39812(17) 0.79154(13) 0.0311(8) Uani 1 1 d . . . . .
F18 F 0.4660(3) 0.06940(16) 0.97889(15) 0.1190(13) Uani 1 1 d . . . . .
C66 C 0.8411(3) 0.38900(17) 0.84325(15) 0.0353(8) Uani 1 1 d . . . . .
C38 C 0.3329(3) 0.06660(16) 0.74086(13) 0.0313(8) Uani 1 1 d . . . . .
H38 H 0.299329 0.027334 0.722618 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4680(2) 0.30894(18) 0.91853(13) 0.0319(8) Uani 1 1 d . . . . .
H52 H 0.454745 0.352292 0.900853 0.038 Uiso 1 1 calc R U . . .
F13 F 0.4196(3) 0.42425(19) 0.97170(11) 0.1280(16) Uani 1 1 d . . . . .
C51 C 0.4876(2) 0.25065(17) 0.88962(13) 0.0291(7) Uani 1 1 d . . . . .
F4 F 0.1418(3) 0.08287(19) 0.8107(2) 0.096(2) Uani 0.822(7) 1 d . . P A 1
C18 C 0.2001(3) 0.35317(17) 0.48997(14) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.248201 0.342905 0.467446 0.044 Uiso 1 1 calc R U . . .
C6 C -0.2620(3) 0.14854(19) 0.66046(14) 0.0396(9) Uani 1 1 d . . . . .
H6 H -0.280314 0.163431 0.692717 0.047 Uiso 1 1 calc R U . . .
C8 C -0.2384(3) 0.05588(18) 0.60196(15) 0.0411(9) Uani 1 1 d . . . . .
H8 H -0.241864 0.007669 0.593873 0.049 Uiso 1 1 calc R U . . .
C49 C 0.4297(3) 0.44641(18) 0.68387(14) 0.0376(9) Uani 1 1 d . . . . .
C25 C -0.0204(3) 0.41056(17) 0.58872(13) 0.0343(8) Uani 1 1 d . . . . .
H25 H -0.070824 0.371457 0.589549 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5100(3) 0.18920(18) 0.91875(13) 0.0349(8) Uani 1 1 d . . . . .
H56 H 0.526253 0.148554 0.900968 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0293(3) 0.42846(19) 0.64587(14) 0.0454(10) Uani 1 1 d . . . . .
H27A H 0.072156 0.389267 0.661949 0.068 Uiso 1 1 calc R U . . .
H27B H -0.026062 0.437914 0.666008 0.068 Uiso 1 1 calc R U . . .
H27C H 0.073856 0.469695 0.646330 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2271(3) 0.04958(19) 0.81122(15) 0.0424(9) Uani 1 1 d . . . . .
C20 C 0.1545(3) 0.42243(17) 0.55907(14) 0.0381(9) Uani 1 1 d . . . . .
H20 H 0.171702 0.459041 0.583996 0.046 Uiso 1 1 calc R U . . .
C53 C 0.4672(3) 0.3054(2) 0.97300(14) 0.0416(9) Uani 1 1 d . . . . .
C10 C -0.2374(3) 0.27493(18) 0.63961(14) 0.0390(9) Uani 1 1 d . . . . .
H10 H -0.230493 0.302164 0.607359 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8476(3) 0.13368(18) 0.82212(16) 0.0401(9) Uani 1 1 d . . . . .
C13 C -0.1835(3) 0.07707(18) 0.51386(15) 0.0390(9) Uani 1 1 d . . . . .
H13 H -0.133410 0.110635 0.502376 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1106(3) 0.18518(18) 0.46952(15) 0.0435(9) Uani 1 1 d . . . . .
H23A H 0.186234 0.183345 0.483692 0.065 Uiso 1 1 calc R U . . .
H23B H 0.091799 0.149070 0.442502 0.065 Uiso 1 1 calc R U . . .
H23C H 0.071994 0.177410 0.498245 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4427(3) 0.07729(18) 0.67194(14) 0.0370(8) Uani 1 1 d . . . . .
C19 C 0.2232(3) 0.40608(18) 0.52669(15) 0.0407(9) Uani 1 1 d . . . . .
H19 H 0.287034 0.431212 0.529446 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4866(3) 0.2434(2) 1.00013(15) 0.0513(11) Uani 1 1 d . . . . .
H54 H 0.484382 0.240591 1.036771 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1756(3) 0.1502(2) 0.61311(15) 0.0473(10) Uani 1 1 d . . . . .
H28 H 0.203800 0.137633 0.582965 0.057 Uiso 1 1 calc R U . . .
C7 C -0.2641(3) 0.07863(19) 0.64891(15) 0.0428(9) Uani 1 1 d . . . . .
H7 H -0.283252 0.046042 0.673137 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5094(3) 0.1853(2) 0.97255(15) 0.0454(10) Uani 1 1 d . . . . .
C29 C 0.2120(3) 0.2095(2) 0.64197(17) 0.0499(10) Uani 1 1 d . . . . .
F5 F 0.2053(5) -0.0116(2) 0.7903(3) 0.133(3) Uani 0.822(7) 1 d . . P A 1
C24 C 0.1333(3) 0.2665(2) 0.39630(15) 0.0478(10) Uani 1 1 d . . . . .
H24A H 0.118767 0.313505 0.382127 0.072 Uiso 1 1 calc R U . . .
H24B H 0.104656 0.232363 0.369081 0.072 Uiso 1 1 calc R U . . .
H24C H 0.209379 0.259914 0.406755 0.072 Uiso 1 1 calc R U . . .
B1 B 0.4918(3) 0.25231(18) 0.82628(14) 0.0262(8) Uani 1 1 d . . . . .
C15 C -0.2831(3) 0.0753(2) 0.47152(15) 0.0517(10) Uani 1 1 d . . . . .
H15A H -0.336109 0.046667 0.483800 0.078 Uiso 1 1 calc R U . . .
H15B H -0.267211 0.055551 0.438845 0.078 Uiso 1 1 calc R U . . .
H15C H -0.310066 0.122695 0.464659 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1709(4) 0.2258(2) 0.68696(17) 0.0611(13) Uani 1 1 d . . . . .
H32 H 0.196014 0.265654 0.707218 0.073 Uiso 1 1 calc R U . . .
C31 C 0.0984(4) 0.1094(2) 0.6282(2) 0.0601(13) Uani 1 1 d . . . . .
H29 H 0.073564 0.069400 0.608052 0.072 Uiso 1 1 calc R U . . .
C12 C -0.1481(3) 0.2955(2) 0.68416(16) 0.0519(10) Uani 1 1 d . . . . .
H12A H -0.151750 0.267873 0.715750 0.078 Uiso 1 1 calc R U . . .
H12B H -0.154045 0.344952 0.692212 0.078 Uiso 1 1 calc R U . . .
H12C H -0.080816 0.286988 0.673271 0.078 Uiso 1 1 calc R U . . .
F6 F 0.2625(4) 0.0348(4) 0.86183(18) 0.135(3) Uani 0.822(7) 1 d . . P A 1
C57 C 0.4450(3) 0.3693(3) 1.00216(16) 0.0615(13) Uani 1 1 d . . . . .
F17 F 0.5148(5) 0.1163(2) 1.04801(14) 0.163(2) Uani 1 1 d . . . . .
C11 C -0.3428(4) 0.2942(2) 0.65504(19) 0.0616(12) Uani 1 1 d . . . . .
H11A H -0.400793 0.277858 0.627581 0.092 Uiso 1 1 calc R U . . .
H11B H -0.347277 0.344807 0.658442 0.092 Uiso 1 1 calc R U . . .
H11C H -0.347398 0.272309 0.688900 0.092 Uiso 1 1 calc R U . . .
C26 C -0.0822(4) 0.4721(2) 0.56118(17) 0.0587(12) Uani 1 1 d . . . . .
H26A H -0.034972 0.511854 0.561214 0.088 Uiso 1 1 calc R U . . .
H26B H -0.138396 0.484482 0.580061 0.088 Uiso 1 1 calc R U . . .
H26C H -0.112806 0.459415 0.524586 0.088 Uiso 1 1 calc R U . . .
F16 F 0.6228(3) 0.0944(2) 1.0005(2) 0.203(3) Uani 1 1 d . . . . .
C33 C 0.0958(4) 0.1858(3) 0.70227(18) 0.0687(14) Uani 1 1 d . . . . .
H31 H 0.069501 0.197825 0.733104 0.082 Uiso 1 1 calc R U . . .
C14 C -0.1330(3) 0.0048(2) 0.51787(19) 0.0570(11) Uani 1 1 d . . . . .
H14A H -0.184001 -0.029738 0.525107 0.086 Uiso 1 1 calc R U . . .
H14B H -0.071435 0.004421 0.546661 0.086 Uiso 1 1 calc R U . . .
H14C H -0.111389 -0.006536 0.484395 0.086 Uiso 1 1 calc R U . . .
C58 C 0.5325(4) 0.1171(3) 0.99961(19) 0.0712(15) Uani 1 1 d . . . . .
C32 C 0.0565(4) 0.1266(3) 0.6728(2) 0.0716(15) Uani 1 1 d . . . . .
H30 H 0.002904 0.098949 0.682908 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2925(4) 0.2549(3) 0.6254(3) 0.098(2) Uani 1 1 d . . . . .
H34A H 0.282614 0.302871 0.636338 0.146 Uiso 1 1 calc R U . . .
H34B H 0.285319 0.253093 0.586787 0.146 Uiso 1 1 calc R U . . .
H34C H 0.362779 0.238869 0.642092 0.146 Uiso 1 1 calc R U . . .
F5A F 0.1372(10) 0.0361(7) 0.7745(5) 0.042(4) Uiso 0.178(7) 1 d . . P A 2
F6A F 0.2478(10) -0.0069(7) 0.8287(6) 0.032(4) Uiso 0.178(7) 1 d . . P A 2
F4A F 0.1921(13) 0.0770(7) 0.8504(6) 0.044(4) Uiso 0.178(7) 1 d . . P A 2
H3 H -0.157(3) 0.3262(19) 0.4567(15) 0.050 Uiso 1 1 d . . . . .
H5 H -0.286(3) 0.2467(19) 0.4883(15) 0.050 Uiso 1 1 d . . . . .


_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 C1 1.994(3) . ?
Co1 C34 2.118(4) . ?
Co1 C33 2.128(4) . ?
Co1 C29 2.150(4) . ?
Co1 C32 2.154(4) . ?
Co1 C31 2.174(4) . ?
Co1 C30 2.182(4) . ?
F11 C50 1.355(4) . ?
F24 C66 1.329(4) . ?
F10 C50 1.339(4) . ?
F12 C50 1.347(4) . ?
F3 C42 1.340(4) . ?
F1 C42 1.331(4) . ?
F19 C65 1.315(4) . ?
F7 C49 1.312(4) . ?
F2 C42 1.335(4) . ?
N2 C1 1.360(4) . ?
N2 C3 1.384(4) . ?
N2 C16 1.454(4) . ?
F15 C57 1.326(5) . ?
N1 C1 1.356(4) . ?
N1 C2 1.390(4) . ?
N1 C4 1.455(4) . ?
F22 C66 1.342(4) . ?
F23 C66 1.313(4) . ?
F21 C65 1.325(5) . ?
C48 C47 1.391(4) . ?
C48 C43 1.400(4) . ?
C64 C63 1.394(4) . ?
C64 C59 1.402(4) . ?
F14 C57 1.336(5) . ?
C35 C40 1.399(4) . ?
C35 C36 1.405(4) . ?
C35 B1 1.643(5) . ?
F9 C49 1.302(4) . ?
C61 C62 1.384(4) . ?
C61 C60 1.397(5) . ?
C61 C65 1.492(5) . ?
F8 C49 1.313(4) . ?
C44 C45 1.399(4) . ?
C44 C43 1.399(4) . ?
C47 C46 1.390(4) . ?
C47 C50 1.493(5) . ?
C59 C60 1.406(4) . ?
C59 B1 1.644(5) . ?
C63 C62 1.395(4) . ?
C63 C66 1.489(5) . ?
C43 B1 1.644(5) . ?
C39 C40 1.387(4) . ?
C39 C38 1.387(5) . ?
C39 C42 1.492(5) . ?
C16 C17 1.404(4) . ?
C16 C21 1.409(4) . ?
C5 C6 1.388(5) . ?
C5 C4 1.400(4) . ?
C5 C10 1.523(5) . ?
C46 C45 1.382(5) . ?
C2 C3 1.341(5) . ?
C4 C9 1.404(5) . ?
C37 C38 1.380(5) . ?
C37 C36 1.394(4) . ?
C37 C41 1.494(5) . ?
C45 C49 1.497(5) . ?
F20 C65 1.294(4) . ?
C17 C18 1.390(5) . ?
C17 C22 1.521(5) . ?
C22 C24 1.532(5) . ?
C22 C23 1.533(5) . ?
C21 C20 1.394(5) . ?
C21 C25 1.518(5) . ?
C9 C8 1.387(5) . ?
C9 C13 1.525(5) . ?
F18 C58 1.302(6) . ?
C52 C51 1.396(5) . ?
C52 C53 1.405(5) . ?
F13 C57 1.320(6) . ?
C51 C56 1.401(5) . ?
C51 B1 1.641(5) . ?
F4 C41 1.277(5) . ?
C18 C19 1.382(5) . ?
C6 C7 1.377(5) . ?
C8 C7 1.385(5) . ?
C25 C26 1.526(5) . ?
C25 C27 1.528(5) . ?
C56 C55 1.388(5) . ?
C41 F6A 1.187(12) . ?
C41 F4A 1.295(13) . ?
C41 F5 1.304(5) . ?
C41 F6 1.326(5) . ?
C41 F5A 1.377(13) . ?
C20 C19 1.368(5) . ?
C53 C54 1.381(6) . ?
C53 C57 1.497(6) . ?
C10 C12 1.518(5) . ?
C10 C11 1.540(5) . ?
C13 C15 1.522(5) . ?
C13 C14 1.532(5) . ?
C54 C55 1.385(6) . ?
C30 C31 1.384(6) . ?
C30 C29 1.394(5) . ?
C55 C58 1.489(6) . ?
C29 C34 1.400(6) . ?
C29 C28 1.486(7) . ?
C34 C33 1.357(7) . ?
C31 C32 1.399(7) . ?
F17 C58 1.309(6) . ?
F16 C58 1.247(6) . ?
C33 C32 1.409(7) . ?

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
C1 Co1 C34 158.88(17) . . ?
C1 Co1 C33 155.70(18) . . ?
C34 Co1 C33 37.28(19) . . ?
C1 Co1 C29 135.79(15) . . ?
C34 Co1 C29 38.29(17) . . ?
C33 Co1 C29 68.42(19) . . ?
C1 Co1 C32 132.31(18) . . ?
C34 Co1 C32 68.4(2) . . ?
C33 Co1 C32 38.4(2) . . ?
C29 Co1 C32 81.29(17) . . ?
C1 Co1 C31 118.33(15) . . ?
C34 Co1 C31 80.13(16) . . ?
C33 Co1 C31 68.18(19) . . ?
C29 Co1 C31 67.72(16) . . ?
C32 Co1 C31 37.72(18) . . ?
C1 Co1 C30 119.75(13) . . ?
C34 Co1 C30 67.94(16) . . ?
C33 Co1 C30 80.23(17) . . ?
C29 Co1 C30 37.54(15) . . ?
C32 Co1 C30 67.86(18) . . ?
C31 Co1 C30 37.05(16) . . ?
C1 N2 C3 110.6(3) . . ?
C1 N2 C16 122.3(3) . . ?
C3 N2 C16 126.8(3) . . ?
C1 N1 C2 111.1(3) . . ?
C1 N1 C4 121.7(3) . . ?
C2 N1 C4 127.2(3) . . ?
C47 C48 C43 122.7(3) . . ?
C63 C64 C59 122.7(3) . . ?
C40 C35 C36 115.4(3) . . ?
C40 C35 B1 121.9(3) . . ?
C36 C35 B1 122.6(3) . . ?
N1 C1 N2 104.5(3) . . ?
N1 C1 Co1 125.5(2) . . ?
N2 C1 Co1 129.9(2) . . ?
C62 C61 C60 120.8(3) . . ?
C62 C61 C65 119.2(3) . . ?
C60 C61 C65 119.9(3) . . ?
C45 C44 C43 122.3(3) . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 C50 120.7(3) . . ?
C48 C47 C50 119.0(3) . . ?
C64 C59 C60 115.6(3) . . ?
C64 C59 B1 121.8(3) . . ?
C60 C59 B1 122.3(3) . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 C66 122.2(3) . . ?
C62 C63 C66 117.5(3) . . ?
C44 C43 C48 115.6(3) . . ?
C44 C43 B1 123.8(3) . . ?
C48 C43 B1 120.3(3) . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 C42 120.3(3) . . ?
C38 C39 C42 119.4(3) . . ?
C17 C16 C21 123.4(3) . . ?
C17 C16 N2 119.5(3) . . ?
C21 C16 N2 117.1(3) . . ?
C39 C40 C35 122.9(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C10 120.1(3) . . ?
C4 C5 C10 123.3(3) . . ?
C61 C60 C59 122.1(3) . . ?
C45 C46 C47 118.5(3) . . ?
C3 C2 N1 106.4(3) . . ?
C5 C4 C9 123.2(3) . . ?
C5 C4 N1 118.1(3) . . ?
C9 C4 N1 118.6(3) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 C41 120.3(3) . . ?
C36 C37 C41 119.1(3) . . ?
C61 C62 C63 118.5(3) . . ?
C2 C3 N2 107.4(3) . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 C49 119.8(3) . . ?
C44 C45 C49 119.6(3) . . ?
C18 C17 C16 116.6(3) . . ?
C18 C17 C22 121.8(3) . . ?
C16 C17 C22 121.7(3) . . ?
C37 C36 C35 122.2(3) . . ?
C17 C22 C24 113.1(3) . . ?
C17 C22 C23 111.5(3) . . ?
C24 C22 C23 109.9(3) . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C25 121.2(3) . . ?
C16 C21 C25 122.5(3) . . ?
C8 C9 C4 117.0(3) . . ?
C8 C9 C13 121.0(3) . . ?
C4 C9 C13 121.9(3) . . ?
F10 C50 F12 106.7(3) . . ?
F10 C50 F11 106.1(2) . . ?
F12 C50 F11 105.3(3) . . ?
F10 C50 C47 113.7(3) . . ?
F12 C50 C47 112.2(3) . . ?
F11 C50 C47 112.3(3) . . ?
F23 C66 F24 107.0(3) . . ?
F23 C66 F22 105.8(3) . . ?
F24 C66 F22 104.1(3) . . ?
F23 C66 C63 113.2(3) . . ?
F24 C66 C63 113.8(3) . . ?
F22 C66 C63 112.1(3) . . ?
C37 C38 C39 118.9(3) . . ?
C51 C52 C53 121.9(3) . . ?
C52 C51 C56 115.7(3) . . ?
C52 C51 B1 123.9(3) . . ?
C56 C51 B1 120.3(3) . . ?
C19 C18 C17 121.5(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C8 C9 121.2(3) . . ?
F9 C49 F7 104.6(3) . . ?
F9 C49 F8 107.1(4) . . ?
F7 C49 F8 104.9(3) . . ?
F9 C49 C45 112.2(3) . . ?
F7 C49 C45 114.2(3) . . ?
F8 C49 C45 113.1(3) . . ?
C21 C25 C26 109.5(3) . . ?
C21 C25 C27 112.6(3) . . ?
C26 C25 C27 111.1(3) . . ?
C55 C56 C51 122.6(3) . . ?
F6A C41 F4A 99.5(9) . . ?
F4 C41 F5 109.2(4) . . ?
F4 C41 F6 104.7(4) . . ?
F5 C41 F6 102.7(5) . . ?
F6A C41 F5A 100.9(9) . . ?
F4A C41 F5A 103.5(9) . . ?
F6A C41 C37 119.1(7) . . ?
F4 C41 C37 114.2(3) . . ?
F4A C41 C37 118.9(6) . . ?
F5 C41 C37 113.4(3) . . ?
F6 C41 C37 111.6(3) . . ?
F5A C41 C37 112.3(6) . . ?
C19 C20 C21 121.9(3) . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 C57 119.4(4) . . ?
C52 C53 C57 119.9(4) . . ?
C12 C10 C5 111.9(3) . . ?
C12 C10 C11 109.2(3) . . ?
C5 C10 C11 111.0(3) . . ?
F20 C65 F19 107.6(3) . . ?
F20 C65 F21 105.4(4) . . ?
F19 C65 F21 103.4(3) . . ?
F20 C65 C61 112.9(3) . . ?
F19 C65 C61 113.9(3) . . ?
F21 C65 C61 112.9(3) . . ?
C15 C13 C9 110.6(3) . . ?
C15 C13 C14 108.7(3) . . ?
C9 C13 C14 112.7(3) . . ?
F1 C42 F2 106.0(3) . . ?
F1 C42 F3 105.7(3) . . ?
F2 C42 F3 106.4(3) . . ?
F1 C42 C39 112.9(3) . . ?
F2 C42 C39 112.0(3) . . ?
F3 C42 C39 113.2(3) . . ?
C20 C19 C18 120.3(3) . . ?
C53 C54 C55 118.3(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 Co1 71.2(2) . . ?
C29 C30 Co1 70.0(2) . . ?
C6 C7 C8 119.9(3) . . ?
C54 C55 C56 120.7(4) . . ?
C54 C55 C58 121.0(4) . . ?
C56 C55 C58 118.3(4) . . ?
C30 C29 C34 118.6(4) . . ?
C30 C29 C28 121.0(5) . . ?
C34 C29 C28 120.4(5) . . ?
C30 C29 Co1 72.5(2) . . ?
C34 C29 Co1 69.6(2) . . ?
C28 C29 Co1 129.2(3) . . ?
C51 B1 C35 111.0(3) . . ?
C51 B1 C59 104.2(2) . . ?
C35 B1 C59 112.4(3) . . ?
C51 B1 C43 112.0(3) . . ?
C35 B1 C43 104.2(2) . . ?
C59 B1 C43 113.4(3) . . ?
C33 C34 C29 121.4(4) . . ?
C33 C34 Co1 71.7(3) . . ?
C29 C34 Co1 72.1(2) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 Co1 71.8(2) . . ?
C32 C31 Co1 70.4(3) . . ?
F13 C57 F15 105.4(4) . . ?
F13 C57 F14 106.9(4) . . ?
F15 C57 F14 104.1(3) . . ?
F13 C57 C53 114.3(3) . . ?
F15 C57 C53 113.2(4) . . ?
F14 C57 C53 112.2(4) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 Co1 71.0(3) . . ?
C32 C33 Co1 71.8(3) . . ?
F16 C58 F18 107.8(6) . . ?
F16 C58 F17 108.3(5) . . ?
F18 C58 F17 99.1(4) . . ?
F16 C58 C55 115.0(4) . . ?
F18 C58 C55 111.8(4) . . ?
F17 C58 C55 113.5(5) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 Co1 71.9(3) . . ?
C33 C32 Co1 69.8(3) . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.061


