# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cb03
_database_code_depnum_ccdc_archive 'CCDC 2150627'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Fc@8CCP
_chemical_formula_moiety         ?
_chemical_formula_sum            'C178 H130 Cl12 Fe3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2861.76

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.9204(5)
_cell_length_b                   26.8345(9)
_cell_length_c                   18.8544(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.032(2)
_cell_angle_gamma                90
_cell_volume                     6990.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.2955
_cell_measurement_theta_max      25.4339
_cell_measurement_temperature    142.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.023
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960

_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      142.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'curved graphite'

_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            106984
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_full        20.82
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             7309
_reflns_number_gt                4811
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2591
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.096
_refine_ls_number_reflns         7309
_refine_ls_number_parameters     872
_refine_ls_number_restraints     82
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1306P)²+29.3922P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.927
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1_1 0.6268(11) 0.5373(6) 0.5205(7) 0.127(5) Uani d U . D 1 . .
H H1_1 0.672353 0.535973 0.565775 0.152 Uiso calc U . R 1 . .
C C2_1 0.6299(8) 0.5080(5) 0.4619(7) 0.093(4) Uani d U . D 1 . .
H H2_1 0.677726 0.480826 0.45665 0.111 Uiso calc U . R 1 . .
C C3_1 0.5565(10) 0.5222(5) 0.4117(6) 0.097(4) Uani d U . D 1 . .
H H3_1 0.5415 0.507313 0.36296 0.116 Uiso calc U . R 1 . .
C C4_1 0.5080(9) 0.5600(5) 0.4381(9) 0.119(5) Uani d U . D 1 . .
H H4_1 0.452044 0.578506 0.412246 0.143 Uiso calc U . R 1 . .
C C5_1 0.5495(13) 0.5686(5) 0.5063(10) 0.137(6) Uani d U . D 1 . .
H H5_1 0.529907 0.595177 0.538881 0.164 Uiso calc U . R 1 . .
Fe Fe1 0.46424(10) 0.99589(4) 0.65276(7) 0.0442(5) Uani d . . . 1 . .
C C1 0.4436(18) 0.9237(4) 0.6770(9) 0.107(6) Uani d . . . 1 . .
H H1 0.419066 0.912036 0.721813 0.129 Uiso calc U . R 1 . .
C C2 0.3846(13) 0.9358(4) 0.6142(9) 0.096(5) Uani d . . . 1 . .
H H2 0.312518 0.93311 0.604766 0.115 Uiso calc U . R 1 . .
C C4 0.4486(12) 0.9503(4) 0.5662(7) 0.074(4) Uani d . . . 1 . .
H H4 0.428716 0.961475 0.515978 0.088 Uiso calc U . R 1 . .
C C5 0.5432(11) 0.9487(4) 0.5990(10) 0.085(4) Uani d . . . 1 . .
H H5 0.602427 0.957346 0.576502 0.102 Uiso calc U . R 1 . .
C C6 0.5407(16) 0.9313(6) 0.6700(12) 0.127(8) Uani d . . . 1 . .
H H6 0.597351 0.925213 0.706961 0.152 Uiso calc U . R 1 . .
C C7 0.4266(10) 1.0385(4) 0.7336(6) 0.061(3) Uani d . . . 1 . .
H H7 0.404194 1.025962 0.778667 0.073 Uiso calc U . R 1 . .
C C8 0.3686(9) 1.0496(4) 0.6716(7) 0.066(3) Uani d . . . 1 . .
H H8 0.296535 1.04641 0.663852 0.079 Uiso calc U . R 1 . .
C C9 0.4269(10) 1.0663(3) 0.6209(6) 0.065(3) Uani d . . . 1 . .
H H9 0.403617 1.076963 0.570927 0.078 Uiso calc U . R 1 . .
C C10 0.5211(9) 1.0656(3) 0.6517(7) 0.062(3) Uani d . . . 1 . .
H H10 0.578557 1.075483 0.627896 0.075 Uiso calc U . R 1 . .
C C11 0.5240(9) 1.0473(4) 0.7225(8) 0.072(4) Uani d . . . 1 . .
H H11 0.582707 1.043083 0.758206 0.086 Uiso calc U . R 1 . .
Cl Cl1 1.0008(2) 0.83526(11) 0.8604(2) 0.0855(11) Uani d . . . 1 . .
Cl Cl2 0.9243(3) 0.75789(15) 0.9418(2) 0.1019(12) Uani d . . . 1 . .
Cl Cl3 1.1233(2) 0.75352(11) 0.91391(19) 0.0817(10) Uani d . . . 1 . .
C C90 1.0267(8) 0.7928(4) 0.9306(6) 0.072(3) Uani d . . . 1 . .
H H90 1.046567 0.811852 0.97556 0.086 Uiso calc U . R 1 . .
Fe Fe2 0.5 0.5 0.5 0.0457(6) Uani d . P S 1 . .
Cl Cl4 1.0630(4) 0.27676(18) 0.2547(2) 0.142(2) Uani d . . . 1 . .
Cl Cl5 0.9290(3) 0.28316(16) 0.3592(2) 0.1284(17) Uani d . . . 1 . .
Cl Cl6 1.0853(2) 0.21385(11) 0.37946(19) 0.0860(10) Uani d . . . 1 . .
C C91 1.0029(9) 0.2450(5) 0.3163(7) 0.083(4) Uani d . . . 1 . .
H H91 0.961034 0.219171 0.289689 0.1 Uiso calc U . R 1 . .
C C12 0.0870(6) 1.0212(3) 0.5835(4) 0.029(2) Uani d . . . 1 . .
C C13 0.0675(6) 1.0654(3) 0.6179(5) 0.035(2) Uani d . . . 1 . .
H H13 0.027667 1.064772 0.655349 0.043 Uiso calc U . R 1 . .
C C14 0.1339(6) 1.0249(3) 0.5235(4) 0.034(2) Uani d . . . 1 . .
H H14 0.139611 0.996123 0.495061 0.04 Uiso calc U . R 1 . .
C C15 0.1062(6) 1.1108(3) 0.5978(5) 0.036(2) Uani d . . . 1 . .
H H15 0.092538 1.140566 0.621883 0.043 Uiso calc U . R 1 . .
C C16 0.1730(6) 1.0694(3) 0.5035(5) 0.037(2) Uani d . . . 1 . .
H H16 0.206149 1.070483 0.462335 0.045 Uiso calc U . R 1 . .
C C17 0.1644(6) 1.1124(3) 0.5429(4) 0.033(2) Uani d . . . 1 . .
C C18 0.2384(6) 1.1525(3) 0.5370(5) 0.032(2) Uani d . . . 1 . .
C C19 0.2777(6) 1.1781(3) 0.5982(5) 0.037(2) Uani d . . . 1 . .
H H19 0.240032 1.182299 0.636562 0.044 Uiso calc U . R 1 . .
C C20 0.2904(6) 1.1558(3) 0.4782(5) 0.033(2) Uani d . . . 1 . .
H H20 0.26084 1.145137 0.432627 0.04 Uiso calc U . R 1 . .
C C21 0.3700(6) 1.1972(3) 0.6041(5) 0.037(2) Uani d . . . 1 . .
H H21 0.394005 1.21512 0.646031 0.044 Uiso calc U . R 1 . .
C C22 0.3839(7) 1.1744(3) 0.4849(5) 0.039(2) Uani d . . . 1 . .
H H22 0.417278 1.175651 0.443885 0.047 Uiso calc U . R 1 . .
C C23 0.4302(6) 1.1911(3) 0.5496(4) 0.028(2) Uani d . . . 1 . .
C C24 0.5374(6) 1.1904(3) 0.5664(5) 0.030(2) Uani d . . . 1 . .
C C25 0.5820(7) 1.1972(3) 0.6359(5) 0.037(2) Uani d . . . 1 . .
H H25 0.549077 1.215616 0.668588 0.045 Uiso calc U . R 1 . .
C C26 0.5959(6) 1.1709(3) 0.5176(5) 0.035(2) Uani d . . . 1 . .
H H26 0.572503 1.170164 0.468103 0.042 Uiso calc U . R 1 . .
C C27 0.6722(6) 1.1782(3) 0.6587(5) 0.032(2) Uani d . . . 1 . .
H H27 0.700428 1.183615 0.70655 0.038 Uiso calc U . R 1 . .
C C28 0.6876(7) 1.1527(3) 0.5409(5) 0.038(2) Uani d . . . 1 . .
H H28 0.727398 1.141055 0.50688 0.045 Uiso calc U . R 1 . .
C C29 0.7221(6) 1.1512(3) 0.6127(5) 0.033(2) Uani d . . . 1 . .
C C30 0.7920(6) 1.1121(3) 0.6419(5) 0.036(2) Uani d . . . 1 . .
C C31 0.8375(6) 1.1122(3) 0.7121(5) 0.037(2) Uani d . . . 1 . .
H H31 0.847858 1.143004 0.736727 0.044 Uiso calc U . R 1 . .
C C32 0.7917(6) 1.0666(3) 0.6056(5) 0.037(2) Uani d . . . 1 . .
H H32 0.770626 1.065765 0.555758 0.044 Uiso calc U . R 1 . .
C C33 0.8679(6) 1.0686(3) 0.7463(5) 0.037(2) Uani d . . . 1 . .
H H33 0.898595 1.069941 0.794153 0.045 Uiso calc U . R 1 . .
C C34 0.8212(6) 1.0231(3) 0.6402(5) 0.035(2) Uani d . . . 1 . .
H H34 0.818683 0.992904 0.613799 0.042 Uiso calc U . R 1 . .
C C35 0.8545(6) 1.0222(3) 0.7121(4) 0.033(2) Uani d . . . 1 . .
C C36 0.8487(6) 0.9737(3) 0.7513(5) 0.033(2) Uani d . . . 1 . .
C C37 0.7990(6) 0.9730(3) 0.8099(4) 0.034(2) Uani d . . . 1 . .
H H37 0.792374 1.002821 0.836073 0.041 Uiso calc U . R 1 . .
C C38 0.8703(6) 0.9291(3) 0.7200(5) 0.038(2) Uani d . . . 1 . .
H H38 0.913227 0.928506 0.684511 0.045 Uiso calc U . R 1 . .
C C39 0.7583(6) 0.9288(3) 0.8313(4) 0.035(2) Uani d . . . 1 . .
H H39 0.72458 0.92892 0.872144 0.042 Uiso calc U . R 1 . .
C C40 0.8285(6) 0.8849(3) 0.7411(5) 0.044(2) Uani d . . . 1 . .
H H40 0.842626 0.854427 0.719053 0.052 Uiso calc U . R 1 . .
C C41 0.7662(6) 0.8848(3) 0.7942(4) 0.038(2) Uani d . . . 1 . .
C C42 0.6937(6) 0.8448(3) 0.7987(5) 0.036(2) Uani d . . . 1 . .
C C43 0.6338(7) 0.8433(3) 0.8536(5) 0.043(2) Uani d . . . 1 . .
H H43 0.6574 0.856305 0.899246 0.052 Uiso calc U . R 1 . .
C C44 0.6643(7) 0.8148(3) 0.7396(5) 0.042(2) Uani d . . . 1 . .
H H44 0.70813 0.808497 0.705767 0.051 Uiso calc U . R 1 . .
C C45 0.5435(7) 0.8237(3) 0.8432(5) 0.037(2) Uani d . . . 1 . .
H H45 0.504191 0.824579 0.881011 0.045 Uiso calc U . R 1 . .
C C46 0.5729(7) 0.7942(3) 0.7292(5) 0.038(2) Uani d . . . 1 . .
H H46 0.55448 0.774131 0.688215 0.045 Uiso calc U . R 1 . .
C C47 0.5072(7) 0.8024(3) 0.7781(4) 0.031(2) Uani d . . . 1 . .
C C48 0.3997(7) 0.8005(3) 0.7550(4) 0.032(2) Uani d . . . 1 . .
C C49 0.3327(7) 0.8133(3) 0.8013(5) 0.041(2) Uani d . . . 1 . .
H H49 0.349669 0.808997 0.851298 0.049 Uiso calc U . R 1 . .
C C50 0.3635(7) 0.7971(3) 0.6843(5) 0.035(2) Uani d . . . 1 . .
H H50 0.401263 0.781293 0.652124 0.042 Uiso calc U . R 1 . .
C C51 0.2431(6) 0.8317(3) 0.7767(5) 0.038(2) Uani d . . . 1 . .
H H51 0.199143 0.8401 0.809581 0.046 Uiso calc U . R 1 . .
C C52 0.2740(7) 0.8159(3) 0.6583(5) 0.036(2) Uani d . . . 1 . .
H H52 0.251842 0.813398 0.608771 0.043 Uiso calc U . R 1 . .
C C53 0.2158(6) 0.8383(3) 0.7037(5) 0.034(2) Uani d . . . 1 . .
C C54 0.1470(6) 0.8785(3) 0.6769(5) 0.035(2) Uani d . . . 1 . .
C C55 0.1413(6) 0.9211(3) 0.7183(5) 0.041(2) Uani d . . . 1 . .
H H55 0.160039 0.919045 0.768345 0.049 Uiso calc U . R 1 . .
C C56 0.1057(6) 0.8820(3) 0.6052(5) 0.036(2) Uani d . . . 1 . .
H H56 0.099077 0.85285 0.576508 0.043 Uiso calc U . R 1 . .
C C57 0.1095(6) 0.9658(3) 0.6894(5) 0.038(2) Uani d . . . 1 . .
H H57 0.106103 0.993812 0.719783 0.046 Uiso calc U . R 1 . .
C C58 0.0745(6) 0.9273(3) 0.5758(5) 0.038(2) Uani d . . . 1 . .
H H58 0.047375 0.928698 0.527083 0.045 Uiso calc U . R 1 . .
C C59 0.0821(5) 0.9708(3) 0.6162(4) 0.029(2) Uani d . . . 1 . .
C C66 0.3236(6) 0.6656(3) 0.5739(4) 0.031(2) Uani d . . . 1 . .
C C67 0.3772(7) 0.6992(3) 0.5366(4) 0.034(2) Uani d . . . 1 . .
H H67 0.347291 0.715532 0.494942 0.041 Uiso calc U . R 1 . .
C C68 0.3657(6) 0.6510(3) 0.6424(4) 0.035(2) Uani d . . . 1 . .
H H68 0.32775 0.63351 0.672811 0.042 Uiso calc U . R 1 . .
C C69 0.4726(6) 0.7083(3) 0.5607(5) 0.034(2) Uani d . . . 1 . .
H H69 0.508224 0.730021 0.533878 0.041 Uiso calc U . R 1 . .
C C70 0.4602(6) 0.6616(3) 0.6658(4) 0.035(2) Uani d . . . 1 . .
H H70 0.486378 0.651428 0.712453 0.042 Uiso calc U . R 1 . .
C C71 0.5194(6) 0.6869(3) 0.6233(4) 0.030(2) Uani d . . . 1 . .
C C72 0.6261(6) 0.6811(3) 0.6344(4) 0.032(2) Uani d . . . 1 . .
C C73 0.6833(7) 0.6943(3) 0.5810(5) 0.043(2) Uani d . . . 1 . .
H H73 0.661937 0.719795 0.547899 0.052 Uiso calc U . R 1 . .
C C74 0.6707(6) 0.6509(3) 0.6893(5) 0.039(2) Uani d . . . 1 . .
H H74 0.641519 0.646757 0.731909 0.046 Uiso calc U . R 1 . .
C C75 0.7706(7) 0.6704(3) 0.5758(5) 0.045(3) Uani d . . . 1 . .
H H75 0.80835 0.680275 0.53953 0.054 Uiso calc U . R 1 . .
C C76 0.7570(6) 0.6268(3) 0.6820(5) 0.040(2) Uani d . . . 1 . .
H H76 0.784573 0.605666 0.719433 0.048 Uiso calc U . R 1 . .
C C77 0.8041(6) 0.6325(3) 0.6226(5) 0.035(2) Uani d . . . 1 . .
C C78 0.8650(6) 0.5909(3) 0.6002(5) 0.032(2) Uani d . . . 1 . .
C C79 0.8663(5) 0.5808(3) 0.5279(5) 0.031(2) Uani d . . . 1 . .
H H79 0.855309 0.607243 0.49431 0.038 Uiso calc U . R 1 . .
C C80 0.9004(6) 0.5533(3) 0.6475(5) 0.037(2) Uani d . . . 1 . .
H H80 0.91432 0.56047 0.696997 0.044 Uiso calc U . R 1 . .
C C81 0.8829(6) 0.5338(3) 0.5039(5) 0.035(2) Uani d . . . 1 . .
H H81 0.883515 0.528523 0.454082 0.042 Uiso calc U . R 1 . .
C C82 0.9157(6) 0.5055(3) 0.6231(5) 0.033(2) Uani d . . . 1 . .
H H82 0.937922 0.480295 0.656453 0.04 Uiso calc U . R 1 . .
C C83 0.8989(5) 0.4936(3) 0.5501(4) 0.029(2) Uani d . . . 1 . .
C C84 0.8729(6) 0.4430(3) 0.5240(4) 0.031(2) Uani d . . . 1 . .
C C85 0.8814(6) 0.4268(3) 0.4557(5) 0.033(2) Uani d . . . 1 . .
H H85 0.925835 0.442971 0.428904 0.04 Uiso calc U . R 1 . .
C C86 0.8132(6) 0.4152(3) 0.5633(5) 0.040(2) Uani d . . . 1 . .
H H86 0.810016 0.423681 0.611877 0.048 Uiso calc U . R 1 . .
C C87 0.8267(6) 0.3872(3) 0.4249(5) 0.037(2) Uani d . . . 1 . .
H H87 0.834653 0.376891 0.377817 0.045 Uiso calc U . R 1 . .
C C88 0.7584(7) 0.3755(3) 0.5334(5) 0.041(2) Uani d . . . 1 . .
H H88 0.719092 0.357101 0.561827 0.049 Uiso calc U . R 1 . .
C C89 0.7604(6) 0.3625(3) 0.4620(4) 0.031(2) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1_1 C2_1 . 1.362(13) ?
C1_1 C5_1 . 1.366(13) ?
C1_1 Fe2 . 2.025(12) ?
C1_1 H1_1 . 1.0 ?
C2_1 C3_1 . 1.359(12) ?
C2_1 Fe2 . 2.037(11) ?
C2_1 H2_1 . 1.0 ?
C3_1 C4_1 . 1.347(13) ?
C3_1 Fe2 . 2.016(12) ?
C3_1 H3_1 . 1.0 ?
C4_1 C5_1 . 1.363(13) ?
C4_1 Fe2 . 1.998(12) ?
C4_1 H4_1 . 1.0 ?
C5_1 Fe2 . 1.965(12) ?
C5_1 H5_1 . 1.0 ?
Fe1 C11 . 2.014(10) ?
Fe1 C1 . 2.019(12) ?
Fe1 C8 . 2.023(10) ?
Fe1 C7 . 2.024(10) ?
Fe1 C5 . 2.028(12) ?
Fe1 C4 . 2.030(11) ?
Fe1 C9 . 2.030(9) ?
Fe1 C10 . 2.032(9) ?
Fe1 C6 . 2.038(12) ?
Fe1 C2 . 2.041(12) ?
C1 C6 . 1.39(2) ?
C1 C2 . 1.39(2) ?
C1 H1 . 1.0 ?
C2 C4 . 1.401(17) ?
C2 H2 . 1.0 ?
C4 C5 . 1.384(17) ?
C4 H4 . 1.0 ?
C5 C6 . 1.42(2) ?
C5 H5 . 1.0 ?
C6 H6 . 1.0 ?
C7 C8 . 1.369(15) ?
C7 C11 . 1.416(16) ?
C7 H7 . 1.0 ?
C8 C9 . 1.400(15) ?
C8 H8 . 1.0 ?
C9 C10 . 1.369(16) ?
C9 H9 . 1.0 ?
C10 C11 . 1.417(16) ?
C10 H10 . 1.0 ?
C11 H11 . 1.0 ?
Cl1 C90 . 1.750(12) ?
Cl2 C90 . 1.740(12) ?
Cl3 C90 . 1.767(12) ?
C90 H90 . 1.0 ?
Cl4 C91 . 1.737(13) ?
Cl5 C91 . 1.722(12) ?
Cl6 C91 . 1.759(13) ?
C91 H91 . 1.0 ?
C12 C14 . 1.377(11) ?
C12 C13 . 1.395(11) ?
C12 C59 . 1.492(11) ?
C13 C15 . 1.401(12) ?
C13 H13 . 0.95 ?
C14 C16 . 1.383(12) ?
C14 H14 . 0.95 ?
C15 C17 . 1.391(12) ?
C15 H15 . 0.95 ?
C16 C17 . 1.386(11) ?
C16 H16 . 0.95 ?
C17 C18 . 1.504(12) ?
C18 C19 . 1.395(11) ?
C18 C20 . 1.399(12) ?
C19 C21 . 1.376(12) ?
C19 H19 . 0.95 ?
C20 C22 . 1.386(12) ?
C20 H20 . 0.95 ?
C21 C23 . 1.413(12) ?
C21 H21 . 0.95 ?
C22 C23 . 1.382(12) ?
C22 H22 . 0.95 ?
C23 C24 . 1.488(12) ?
C24 C25 . 1.392(12) ?
C24 C26 . 1.402(11) ?
C25 C27 . 1.375(12) ?
C25 H25 . 0.95 ?
C26 C28 . 1.387(12) ?
C26 H26 . 0.95 ?
C27 C29 . 1.381(11) ?
C27 H27 . 0.95 ?
C28 C29 . 1.380(12) ?
C28 H28 . 0.95 ?
C29 C30 . 1.489(12) ?
C30 C31 . 1.396(12) ?
C30 C32 . 1.399(11) ?
C31 C33 . 1.378(12) ?
C31 H31 . 0.95 ?
C32 C34 . 1.375(12) ?
C32 H32 . 0.95 ?
C33 C35 . 1.404(12) ?
C33 H33 . 0.95 ?
C34 C35 . 1.379(12) ?
C34 H34 . 0.95 ?
C35 C36 . 1.503(12) ?
C36 C37 . 1.374(12) ?
C36 C38 . 1.383(12) ?
C37 C39 . 1.395(12) ?
C37 H37 . 0.95 ?
C38 C40 . 1.400(12) ?
C38 H38 . 0.95 ?
C39 C41 . 1.384(12) ?
C39 H39 . 0.95 ?
C40 C41 . 1.401(12) ?
C40 H40 . 0.95 ?
C41 C42 . 1.483(12) ?
C42 C44 . 1.395(12) ?
C42 C43 . 1.407(13) ?
C43 C45 . 1.354(12) ?
C43 H43 . 0.95 ?
C44 C46 . 1.380(12) ?
C44 H44 . 0.95 ?
C45 C47 . 1.391(11) ?
C45 H45 . 0.95 ?
C46 C47 . 1.394(12) ?
C46 H46 . 0.95 ?
C47 C48 . 1.508(12) ?
C48 C50 . 1.370(12) ?
C48 C49 . 1.396(12) ?
C49 C51 . 1.369(12) ?
C49 H49 . 0.95 ?
C50 C52 . 1.377(12) ?
C50 H50 . 0.95 ?
C51 C53 . 1.393(12) ?
C51 H51 . 0.95 ?
C52 C53 . 1.384(12) ?
C52 H52 . 0.95 ?
C53 C54 . 1.490(12) ?
C54 C55 . 1.391(12) ?
C54 C56 . 1.406(12) ?
C55 C57 . 1.368(12) ?
C55 H55 . 0.95 ?
C56 C58 . 1.383(12) ?
C56 H56 . 0.95 ?
C57 C59 . 1.393(11) ?
C57 H57 . 0.95 ?
C58 C59 . 1.392(11) ?
C58 H58 . 0.95 ?
C66 C68 . 1.407(12) ?
C66 C67 . 1.412(11) ?
C66 C89 3_666 1.485(12) ?
C67 C69 . 1.371(11) ?
C67 H67 . 0.95 ?
C68 C70 . 1.365(12) ?
C68 H68 . 0.95 ?
C69 C71 . 1.401(11) ?
C69 H69 . 0.95 ?
C70 C71 . 1.394(11) ?
C70 H70 . 0.95 ?
C71 C72 . 1.483(12) ?
C72 C74 . 1.399(12) ?
C72 C73 . 1.403(12) ?
C73 C75 . 1.387(12) ?
C73 H73 . 0.95 ?
C74 C76 . 1.385(12) ?
C74 H74 . 0.95 ?
C75 C77 . 1.391(12) ?
C75 H75 . 0.95 ?
C76 C77 . 1.373(12) ?
C76 H76 . 0.95 ?
C77 C78 . 1.493(12) ?
C78 C79 . 1.393(11) ?
C78 C80 . 1.396(12) ?
C79 C81 . 1.370(11) ?
C79 H79 . 0.95 ?
C80 C82 . 1.386(11) ?
C80 H80 . 0.95 ?
C81 C83 . 1.387(11) ?
C81 H81 . 0.95 ?
C82 C83 . 1.404(11) ?
C82 H82 . 0.95 ?
C83 C84 . 1.475(11) ?
C84 C85 . 1.379(11) ?
C84 C86 . 1.395(12) ?
C85 C87 . 1.391(11) ?
C85 H85 . 0.95 ?
C86 C88 . 1.389(12) ?
C86 H86 . 0.95 ?
C87 C89 . 1.391(12) ?
C87 H87 . 0.95 ?
C88 C89 . 1.394(12) ?
C88 H88 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2_1 C1_1 C5_1 . . 107.4(10) ?
C2_1 C1_1 Fe2 . . 70.9(6) ?
C5_1 C1_1 Fe2 . . 67.6(7) ?
C2_1 C1_1 H1_1 . . 126.3 ?
C5_1 C1_1 H1_1 . . 126.3 ?
Fe2 C1_1 H1_1 . . 126.3 ?
C3_1 C2_1 C1_1 . . 107.9(10) ?
C3_1 C2_1 Fe2 . . 69.6(6) ?
C1_1 C2_1 Fe2 . . 69.9(7) ?
C3_1 C2_1 H2_1 . . 126.1 ?
C1_1 C2_1 H2_1 . . 126.1 ?
Fe2 C2_1 H2_1 . . 126.1 ?
C4_1 C3_1 C2_1 . . 108.8(10) ?
C4_1 C3_1 Fe2 . . 69.7(7) ?
C2_1 C3_1 Fe2 . . 71.2(6) ?
C4_1 C3_1 H3_1 . . 125.6 ?
C2_1 C3_1 H3_1 . . 125.6 ?
Fe2 C3_1 H3_1 . . 125.6 ?
C3_1 C4_1 C5_1 . . 107.7(11) ?
C3_1 C4_1 Fe2 . . 71.1(7) ?
C5_1 C4_1 Fe2 . . 68.6(7) ?
C3_1 C4_1 H4_1 . . 126.1 ?
C5_1 C4_1 H4_1 . . 126.1 ?
Fe2 C4_1 H4_1 . . 126.1 ?
C4_1 C5_1 C1_1 . . 108.2(11) ?
C4_1 C5_1 Fe2 . . 71.2(7) ?
C1_1 C5_1 Fe2 . . 72.4(7) ?
C4_1 C5_1 H5_1 . . 125.8 ?
C1_1 C5_1 H5_1 . . 125.8 ?
Fe2 C5_1 H5_1 . . 125.8 ?
C11 Fe1 C1 . . 124.7(6) ?
C11 Fe1 C8 . . 68.0(5) ?
C1 Fe1 C8 . . 122.0(7) ?
C11 Fe1 C7 . . 41.0(5) ?
C1 Fe1 C7 . . 108.4(6) ?
C8 Fe1 C7 . . 39.5(4) ?
C11 Fe1 C5 . . 123.3(6) ?
C1 Fe1 C5 . . 67.3(7) ?
C8 Fe1 C5 . . 160.3(6) ?
C7 Fe1 C5 . . 159.2(6) ?
C11 Fe1 C4 . . 158.9(6) ?
C1 Fe1 C4 . . 66.4(5) ?
C8 Fe1 C4 . . 124.3(6) ?
C7 Fe1 C4 . . 159.0(6) ?
C5 Fe1 C4 . . 39.9(5) ?
C11 Fe1 C9 . . 68.0(5) ?
C1 Fe1 C9 . . 157.1(8) ?
C8 Fe1 C9 . . 40.4(4) ?
C7 Fe1 C9 . . 67.4(4) ?
C5 Fe1 C9 . . 124.6(6) ?
C4 Fe1 C9 . . 108.9(5) ?
C11 Fe1 C10 . . 41.0(5) ?
C1 Fe1 C10 . . 162.1(8) ?
C8 Fe1 C10 . . 67.1(5) ?
C7 Fe1 C10 . . 67.9(5) ?
C5 Fe1 C10 . . 109.6(5) ?
C4 Fe1 C10 . . 123.4(5) ?
C9 Fe1 C10 . . 39.4(4) ?
C11 Fe1 C6 . . 108.2(6) ?
C1 Fe1 C6 . . 40.0(7) ?
C8 Fe1 C6 . . 156.9(9) ?
C7 Fe1 C6 . . 122.6(7) ?
C5 Fe1 C6 . . 40.9(6) ?
C4 Fe1 C6 . . 67.5(6) ?
C9 Fe1 C6 . . 161.4(9) ?
C10 Fe1 C6 . . 126.0(8) ?
C11 Fe1 C2 . . 159.6(6) ?
C1 Fe1 C2 . . 40.1(6) ?
C8 Fe1 C2 . . 106.6(6) ?
C7 Fe1 C2 . . 122.4(6) ?
C5 Fe1 C2 . . 68.4(6) ?
C4 Fe1 C2 . . 40.3(5) ?
C9 Fe1 C2 . . 121.5(6) ?
C10 Fe1 C2 . . 156.9(6) ?
C6 Fe1 C2 . . 68.6(7) ?
C6 C1 C2 . . 111.4(16) ?
C6 C1 Fe1 . . 70.7(8) ?
C2 C1 Fe1 . . 70.8(7) ?
C6 C1 H1 . . 124.3 ?
C2 C1 H1 . . 124.3 ?
Fe1 C1 H1 . . 124.3 ?
C1 C2 C4 . . 104.9(15) ?
C1 C2 Fe1 . . 69.1(7) ?
C4 C2 Fe1 . . 69.4(7) ?
C1 C2 H2 . . 127.5 ?
C4 C2 H2 . . 127.5 ?
Fe1 C2 H2 . . 127.5 ?
C5 C4 C2 . . 110.4(13) ?
C5 C4 Fe1 . . 70.0(7) ?
C2 C4 Fe1 . . 70.3(7) ?
C5 C4 H4 . . 124.8 ?
C2 C4 H4 . . 124.8 ?
Fe1 C4 H4 . . 124.8 ?
C4 C5 C6 . . 107.4(15) ?
C4 C5 Fe1 . . 70.1(7) ?
C6 C5 Fe1 . . 69.9(8) ?
C4 C5 H5 . . 126.3 ?
C6 C5 H5 . . 126.3 ?
Fe1 C5 H5 . . 126.3 ?
C1 C6 C5 . . 105.9(14) ?
C1 C6 Fe1 . . 69.2(8) ?
C5 C6 Fe1 . . 69.2(7) ?
C1 C6 H6 . . 127.1 ?
C5 C6 H6 . . 127.1 ?
Fe1 C6 H6 . . 127.1 ?
C8 C7 C11 . . 108.3(11) ?
C8 C7 Fe1 . . 70.2(6) ?
C11 C7 Fe1 . . 69.1(6) ?
C8 C7 H7 . . 125.9 ?
C11 C7 H7 . . 125.9 ?
Fe1 C7 H7 . . 125.9 ?
C7 C8 C9 . . 108.8(11) ?
C7 C8 Fe1 . . 70.3(6) ?
C9 C8 Fe1 . . 70.1(6) ?
C7 C8 H8 . . 125.6 ?
C9 C8 H8 . . 125.6 ?
Fe1 C8 H8 . . 125.6 ?
C10 C9 C8 . . 108.1(11) ?
C10 C9 Fe1 . . 70.4(6) ?
C8 C9 Fe1 . . 69.5(6) ?
C10 C9 H9 . . 125.9 ?
C8 C9 H9 . . 125.9 ?
Fe1 C9 H9 . . 125.9 ?
C9 C10 C11 . . 108.6(10) ?
C9 C10 Fe1 . . 70.3(6) ?
C11 C10 Fe1 . . 68.8(5) ?
C9 C10 H10 . . 125.7 ?
C11 C10 H10 . . 125.7 ?
Fe1 C10 H10 . . 125.7 ?
C7 C11 C10 . . 106.2(10) ?
C7 C11 Fe1 . . 69.9(6) ?
C10 C11 Fe1 . . 70.2(6) ?
C7 C11 H11 . . 126.9 ?
C10 C11 H11 . . 126.9 ?
Fe1 C11 H11 . . 126.9 ?
Cl2 C90 Cl1 . . 110.3(6) ?
Cl2 C90 Cl3 . . 110.7(6) ?
Cl1 C90 Cl3 . . 110.2(7) ?
Cl2 C90 H90 . . 108.6 ?
Cl1 C90 H90 . . 108.6 ?
Cl3 C90 H90 . . 108.6 ?
C5_1 Fe2 C5_1 3_666 . 180.0 ?
C5_1 Fe2 C4_1 3_666 3_666 40.2(4) ?
C5_1 Fe2 C4_1 . 3_666 139.8(4) ?
C5_1 Fe2 C4_1 3_666 . 139.8(4) ?
C5_1 Fe2 C4_1 . . 40.2(4) ?
C4_1 Fe2 C4_1 3_666 . 180.0 ?
C5_1 Fe2 C3_1 3_666 . 113.3(5) ?
C5_1 Fe2 C3_1 . . 66.7(5) ?
C4_1 Fe2 C3_1 3_666 . 140.8(4) ?
C4_1 Fe2 C3_1 . . 39.2(4) ?
C5_1 Fe2 C3_1 3_666 3_666 66.7(5) ?
C5_1 Fe2 C3_1 . 3_666 113.3(5) ?
C4_1 Fe2 C3_1 3_666 3_666 39.2(4) ?
C4_1 Fe2 C3_1 . 3_666 140.8(4) ?
C3_1 Fe2 C3_1 . 3_666 180.0 ?
C5_1 Fe2 C1_1 3_666 3_666 40.0(4) ?
C5_1 Fe2 C1_1 . 3_666 140.0(4) ?
C4_1 Fe2 C1_1 3_666 3_666 66.6(6) ?
C4_1 Fe2 C1_1 . 3_666 113.4(6) ?
C3_1 Fe2 C1_1 . 3_666 114.0(5) ?
C3_1 Fe2 C1_1 3_666 3_666 66.0(5) ?
C5_1 Fe2 C1_1 3_666 . 140.0(4) ?
C5_1 Fe2 C1_1 . . 40.0(4) ?
C4_1 Fe2 C1_1 3_666 . 113.4(6) ?
C4_1 Fe2 C1_1 . . 66.6(6) ?
C3_1 Fe2 C1_1 . . 66.0(5) ?
C3_1 Fe2 C1_1 3_666 . 114.0(5) ?
C1_1 Fe2 C1_1 3_666 . 180.0 ?
C5_1 Fe2 C2_1 3_666 3_666 66.6(5) ?
C5_1 Fe2 C2_1 . 3_666 113.4(5) ?
C4_1 Fe2 C2_1 3_666 3_666 66.0(5) ?
C4_1 Fe2 C2_1 . 3_666 114.0(5) ?
C3_1 Fe2 C2_1 . 3_666 140.8(4) ?
C3_1 Fe2 C2_1 3_666 3_666 39.2(4) ?
C1_1 Fe2 C2_1 3_666 3_666 39.2(4) ?
C1_1 Fe2 C2_1 . 3_666 140.8(4) ?
C5_1 Fe2 C2_1 3_666 . 113.4(5) ?
C5_1 Fe2 C2_1 . . 66.6(5) ?
C4_1 Fe2 C2_1 3_666 . 114.0(5) ?
C4_1 Fe2 C2_1 . . 66.0(5) ?
C3_1 Fe2 C2_1 . . 39.2(4) ?
C3_1 Fe2 C2_1 3_666 . 140.8(4) ?
C1_1 Fe2 C2_1 3_666 . 140.8(4) ?
C1_1 Fe2 C2_1 . . 39.2(4) ?
C2_1 Fe2 C2_1 3_666 . 180.0(7) ?
Cl5 C91 Cl4 . . 112.7(7) ?
Cl5 C91 Cl6 . . 110.0(7) ?
Cl4 C91 Cl6 . . 111.0(7) ?
Cl5 C91 H91 . . 107.6 ?
Cl4 C91 H91 . . 107.6 ?
Cl6 C91 H91 . . 107.6 ?
C14 C12 C13 . . 117.4(8) ?
C14 C12 C59 . . 117.1(7) ?
C13 C12 C59 . . 123.8(8) ?
C12 C13 C15 . . 120.7(8) ?
C12 C13 H13 . . 119.7 ?
C15 C13 H13 . . 119.7 ?
C12 C14 C16 . . 121.9(8) ?
C12 C14 H14 . . 119.0 ?
C16 C14 H14 . . 119.0 ?
C17 C15 C13 . . 120.4(8) ?
C17 C15 H15 . . 119.8 ?
C13 C15 H15 . . 119.8 ?
C14 C16 C17 . . 120.6(8) ?
C14 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C16 C17 C15 . . 118.0(8) ?
C16 C17 C18 . . 116.8(8) ?
C15 C17 C18 . . 123.0(8) ?
C19 C18 C20 . . 115.9(8) ?
C19 C18 C17 . . 119.5(8) ?
C20 C18 C17 . . 122.0(7) ?
C21 C19 C18 . . 121.2(8) ?
C21 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C22 C20 C18 . . 121.4(8) ?
C22 C20 H20 . . 119.3 ?
C18 C20 H20 . . 119.3 ?
C19 C21 C23 . . 121.9(8) ?
C19 C21 H21 . . 119.0 ?
C23 C21 H21 . . 119.0 ?
C23 C22 C20 . . 121.9(8) ?
C23 C22 H22 . . 119.1 ?
C20 C22 H22 . . 119.1 ?
C22 C23 C21 . . 115.2(8) ?
C22 C23 C24 . . 122.0(8) ?
C21 C23 C24 . . 121.0(8) ?
C25 C24 C26 . . 116.1(8) ?
C25 C24 C23 . . 121.3(8) ?
C26 C24 C23 . . 120.8(8) ?
C27 C25 C24 . . 122.0(8) ?
C27 C25 H25 . . 119.0 ?
C24 C25 H25 . . 119.0 ?
C28 C26 C24 . . 120.6(8) ?
C28 C26 H26 . . 119.7 ?
C24 C26 H26 . . 119.7 ?
C25 C27 C29 . . 120.6(8) ?
C25 C27 H27 . . 119.7 ?
C29 C27 H27 . . 119.7 ?
C29 C28 C26 . . 121.1(8) ?
C29 C28 H28 . . 119.4 ?
C26 C28 H28 . . 119.4 ?
C28 C29 C27 . . 117.4(8) ?
C28 C29 C30 . . 121.1(8) ?
C27 C29 C30 . . 119.5(8) ?
C31 C30 C32 . . 116.1(8) ?
C31 C30 C29 . . 123.3(8) ?
C32 C30 C29 . . 118.1(8) ?
C33 C31 C30 . . 121.3(8) ?
C33 C31 H31 . . 119.3 ?
C30 C31 H31 . . 119.3 ?
C34 C32 C30 . . 121.7(8) ?
C34 C32 H32 . . 119.1 ?
C30 C32 H32 . . 119.1 ?
C31 C33 C35 . . 121.5(8) ?
C31 C33 H33 . . 119.3 ?
C35 C33 H33 . . 119.3 ?
C32 C34 C35 . . 121.8(8) ?
C32 C34 H34 . . 119.1 ?
C35 C34 H34 . . 119.1 ?
C34 C35 C33 . . 116.5(8) ?
C34 C35 C36 . . 117.8(8) ?
C33 C35 C36 . . 123.7(8) ?
C37 C36 C38 . . 119.3(8) ?
C37 C36 C35 . . 118.0(7) ?
C38 C36 C35 . . 120.8(8) ?
C36 C37 C39 . . 120.4(8) ?
C36 C37 H37 . . 119.8 ?
C39 C37 H37 . . 119.8 ?
C36 C38 C40 . . 119.4(8) ?
C36 C38 H38 . . 120.3 ?
C40 C38 H38 . . 120.3 ?
C41 C39 C37 . . 121.3(8) ?
C41 C39 H39 . . 119.4 ?
C37 C39 H39 . . 119.4 ?
C38 C40 C41 . . 121.3(8) ?
C38 C40 H40 . . 119.3 ?
C41 C40 H40 . . 119.3 ?
C39 C41 C40 . . 117.0(8) ?
C39 C41 C42 . . 119.5(8) ?
C40 C41 C42 . . 121.8(8) ?
C44 C42 C43 . . 115.4(8) ?
C44 C42 C41 . . 120.5(8) ?
C43 C42 C41 . . 122.2(8) ?
C45 C43 C42 . . 121.9(9) ?
C45 C43 H43 . . 119.0 ?
C42 C43 H43 . . 119.0 ?
C46 C44 C42 . . 121.4(8) ?
C46 C44 H44 . . 119.3 ?
C42 C44 H44 . . 119.3 ?
C43 C45 C47 . . 121.1(9) ?
C43 C45 H45 . . 119.5 ?
C47 C45 H45 . . 119.5 ?
C44 C46 C47 . . 120.7(8) ?
C44 C46 H46 . . 119.7 ?
C47 C46 H46 . . 119.7 ?
C45 C47 C46 . . 116.9(8) ?
C45 C47 C48 . . 120.6(8) ?
C46 C47 C48 . . 120.8(8) ?
C50 C48 C49 . . 115.5(8) ?
C50 C48 C47 . . 121.2(8) ?
C49 C48 C47 . . 121.8(8) ?
C51 C49 C48 . . 121.8(8) ?
C51 C49 H49 . . 119.1 ?
C48 C49 H49 . . 119.1 ?
C48 C50 C52 . . 122.0(8) ?
C48 C50 H50 . . 119.0 ?
C52 C50 H50 . . 119.0 ?
C49 C51 C53 . . 120.5(8) ?
C49 C51 H51 . . 119.7 ?
C53 C51 H51 . . 119.7 ?
C50 C52 C53 . . 120.8(8) ?
C50 C52 H52 . . 119.6 ?
C53 C52 H52 . . 119.6 ?
C52 C53 C51 . . 116.5(8) ?
C52 C53 C54 . . 120.4(8) ?
C51 C53 C54 . . 120.8(8) ?
C55 C54 C56 . . 116.0(8) ?
C55 C54 C53 . . 118.9(8) ?
C56 C54 C53 . . 123.0(8) ?
C57 C55 C54 . . 122.3(8) ?
C57 C55 H55 . . 118.8 ?
C54 C55 H55 . . 118.8 ?
C58 C56 C54 . . 121.1(8) ?
C58 C56 H56 . . 119.5 ?
C54 C56 H56 . . 119.5 ?
C55 C57 C59 . . 121.0(8) ?
C55 C57 H57 . . 119.5 ?
C59 C57 H57 . . 119.5 ?
C56 C58 C59 . . 121.2(8) ?
C56 C58 H58 . . 119.4 ?
C59 C58 H58 . . 119.4 ?
C58 C59 C57 . . 117.0(8) ?
C58 C59 C12 . . 122.6(7) ?
C57 C59 C12 . . 118.5(7) ?
C68 C66 C67 . . 116.7(8) ?
C68 C66 C89 . 3_666 119.5(7) ?
C67 C66 C89 . 3_666 122.2(8) ?
C69 C67 C66 . . 119.9(8) ?
C69 C67 H67 . . 120.1 ?
C66 C67 H67 . . 120.1 ?
C70 C68 C66 . . 121.0(8) ?
C70 C68 H68 . . 119.5 ?
C66 C68 H68 . . 119.5 ?
C67 C69 C71 . . 122.5(8) ?
C67 C69 H69 . . 118.7 ?
C71 C69 H69 . . 118.7 ?
C68 C70 C71 . . 122.0(8) ?
C68 C70 H70 . . 119.0 ?
C71 C70 H70 . . 119.0 ?
C70 C71 C69 . . 116.0(8) ?
C70 C71 C72 . . 121.4(8) ?
C69 C71 C72 . . 121.1(8) ?
C74 C72 C73 . . 115.9(8) ?
C74 C72 C71 . . 120.7(8) ?
C73 C72 C71 . . 121.3(8) ?
C75 C73 C72 . . 120.9(8) ?
C75 C73 H73 . . 119.5 ?
C72 C73 H73 . . 119.5 ?
C76 C74 C72 . . 120.6(8) ?
C76 C74 H74 . . 119.7 ?
C72 C74 H74 . . 119.7 ?
C73 C75 C77 . . 121.4(8) ?
C73 C75 H75 . . 119.3 ?
C77 C75 H75 . . 119.3 ?
C77 C76 C74 . . 122.5(8) ?
C77 C76 H76 . . 118.8 ?
C74 C76 H76 . . 118.8 ?
C76 C77 C75 . . 116.2(8) ?
C76 C77 C78 . . 119.5(8) ?
C75 C77 C78 . . 121.7(8) ?
C79 C78 C80 . . 116.0(8) ?
C79 C78 C77 . . 119.9(8) ?
C80 C78 C77 . . 121.9(8) ?
C81 C79 C78 . . 121.7(8) ?
C81 C79 H79 . . 119.2 ?
C78 C79 H79 . . 119.2 ?
C82 C80 C78 . . 120.9(8) ?
C82 C80 H80 . . 119.6 ?
C78 C80 H80 . . 119.6 ?
C79 C81 C83 . . 121.9(8) ?
C79 C81 H81 . . 119.0 ?
C83 C81 H81 . . 119.0 ?
C80 C82 C83 . . 121.4(8) ?
C80 C82 H82 . . 119.3 ?
C83 C82 H82 . . 119.3 ?
C81 C83 C82 . . 115.7(8) ?
C81 C83 C84 . . 119.5(7) ?
C82 C83 C84 . . 122.7(7) ?
C85 C84 C86 . . 116.9(8) ?
C85 C84 C83 . . 123.9(8) ?
C86 C84 C83 . . 116.9(8) ?
C84 C85 C87 . . 121.7(8) ?
C84 C85 H85 . . 119.2 ?
C87 C85 H85 . . 119.2 ?
C88 C86 C84 . . 121.9(8) ?
C88 C86 H86 . . 119.1 ?
C84 C86 H86 . . 119.1 ?
C85 C87 C89 . . 121.1(8) ?
C85 C87 H87 . . 119.4 ?
C89 C87 H87 . . 119.4 ?
C86 C88 C89 . . 120.5(8) ?
C86 C88 H88 . . 119.7 ?
C89 C88 H88 . . 119.7 ?
C87 C89 C88 . . 117.3(8) ?
C87 C89 C66 . 3_666 123.2(8) ?
C88 C89 C66 . 3_666 117.4(8) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 . . . . 1.5(13) ?
Fe2 C1_1 C2_1 C3_1 . . . . 59.5(8) ?
C5_1 C1_1 C2_1 Fe2 . . . . -57.9(9) ?
C1_1 C2_1 C3_1 C4_1 . . . . 0.2(13) ?
Fe2 C2_1 C3_1 C4_1 . . . . 59.8(9) ?
C1_1 C2_1 C3_1 Fe2 . . . . -59.7(8) ?
C2_1 C3_1 C4_1 C5_1 . . . . -1.8(15) ?
Fe2 C3_1 C4_1 C5_1 . . . . 59.0(10) ?
C2_1 C3_1 C4_1 Fe2 . . . . -60.8(8) ?
C3_1 C4_1 C5_1 C1_1 . . . . 2.7(17) ?
Fe2 C4_1 C5_1 C1_1 . . . . 63.4(10) ?
C3_1 C4_1 C5_1 Fe2 . . . . -60.6(10) ?
C2_1 C1_1 C5_1 C4_1 . . . . -2.6(16) ?
Fe2 C1_1 C5_1 C4_1 . . . . -62.6(10) ?
C2_1 C1_1 C5_1 Fe2 . . . . 60.0(9) ?
C6 C1 C2 C4 . . . . 1.4(15) ?
Fe1 C1 C2 C4 . . . . 60.6(8) ?
C6 C1 C2 Fe1 . . . . -59.2(10) ?
C1 C2 C4 C5 . . . . -1.8(13) ?
Fe1 C2 C4 C5 . . . . 58.6(8) ?
C1 C2 C4 Fe1 . . . . -60.4(8) ?
C2 C4 C5 C6 . . . . 1.4(13) ?
Fe1 C4 C5 C6 . . . . 60.2(8) ?
C2 C4 C5 Fe1 . . . . -58.8(8) ?
C2 C1 C6 C5 . . . . -0.6(16) ?
Fe1 C1 C6 C5 . . . . -59.8(9) ?
C2 C1 C6 Fe1 . . . . 59.2(10) ?
C4 C5 C6 C1 . . . . -0.5(14) ?
Fe1 C5 C6 C1 . . . . 59.8(9) ?
C4 C5 C6 Fe1 . . . . -60.4(8) ?
C11 C7 C8 C9 . . . . -0.9(12) ?
Fe1 C7 C8 C9 . . . . -59.7(7) ?
C11 C7 C8 Fe1 . . . . 58.8(7) ?
C7 C8 C9 C10 . . . . -0.2(12) ?
Fe1 C8 C9 C10 . . . . -60.0(7) ?
C7 C8 C9 Fe1 . . . . 59.8(7) ?
C8 C9 C10 C11 . . . . 1.2(11) ?
Fe1 C9 C10 C11 . . . . -58.3(7) ?
C8 C9 C10 Fe1 . . . . 59.5(7) ?
C8 C7 C11 C10 . . . . 1.7(11) ?
Fe1 C7 C11 C10 . . . . 61.1(7) ?
C8 C7 C11 Fe1 . . . . -59.5(7) ?
C9 C10 C11 C7 . . . . -1.8(11) ?
Fe1 C10 C11 C7 . . . . -60.9(7) ?
C9 C10 C11 Fe1 . . . . 59.2(7) ?
C14 C12 C13 C15 . . . . -8.6(12) ?
C59 C12 C13 C15 . . . . 156.2(8) ?
C13 C12 C14 C16 . . . . 9.2(12) ?
C59 C12 C14 C16 . . . . -156.6(8) ?
C12 C13 C15 C17 . . . . 0.3(12) ?
C12 C14 C16 C17 . . . . -1.3(13) ?
C14 C16 C17 C15 . . . . -7.2(12) ?
C14 C16 C17 C18 . . . . 156.5(8) ?
C13 C15 C17 C16 . . . . 7.7(12) ?
C13 C15 C17 C18 . . . . -155.0(8) ?
C16 C17 C18 C19 . . . . -138.3(8) ?
C15 C17 C18 C19 . . . . 24.5(12) ?
C16 C17 C18 C20 . . . . 22.7(11) ?
C15 C17 C18 C20 . . . . -174.5(8) ?
C20 C18 C19 C21 . . . . -11.5(12) ?
C17 C18 C19 C21 . . . . 150.5(8) ?
C19 C18 C20 C22 . . . . 12.8(11) ?
C17 C18 C20 C22 . . . . -148.8(8) ?
C18 C19 C21 C23 . . . . -1.5(13) ?
C18 C20 C22 C23 . . . . -0.8(12) ?
C20 C22 C23 C21 . . . . -12.1(11) ?
C20 C22 C23 C24 . . . . 153.2(7) ?
C19 C21 C23 C22 . . . . 13.3(11) ?
C19 C21 C23 C24 . . . . -152.1(8) ?
C22 C23 C24 C25 . . . . -166.3(7) ?
C21 C23 C24 C25 . . . . -1.9(11) ?
C22 C23 C24 C26 . . . . -2.3(11) ?
C21 C23 C24 C26 . . . . 162.1(7) ?
C26 C24 C25 C27 . . . . -11.0(11) ?
C23 C24 C25 C27 . . . . 153.8(8) ?
C25 C24 C26 C28 . . . . 9.5(11) ?
C23 C24 C26 C28 . . . . -155.3(7) ?
C24 C25 C27 C29 . . . . -0.1(13) ?
C24 C26 C28 C29 . . . . 2.9(12) ?
C26 C28 C29 C27 . . . . -14.1(12) ?
C26 C28 C29 C30 . . . . 149.6(8) ?
C25 C27 C29 C28 . . . . 12.7(12) ?
C25 C27 C29 C30 . . . . -151.3(8) ?
C28 C29 C30 C31 . . . . 172.3(8) ?
C27 C29 C30 C31 . . . . -24.3(12) ?
C28 C29 C30 C32 . . . . -26.4(12) ?
C27 C29 C30 C32 . . . . 137.0(8) ?
C32 C30 C31 C33 . . . . -8.9(12) ?
C29 C30 C31 C33 . . . . 152.8(8) ?
C31 C30 C32 C34 . . . . 9.6(13) ?
C29 C30 C32 C34 . . . . -153.1(8) ?
C30 C31 C33 C35 . . . . 0.1(13) ?
C30 C32 C34 C35 . . . . -1.3(13) ?
C32 C34 C35 C33 . . . . -7.6(12) ?
C32 C34 C35 C36 . . . . 156.8(8) ?
C31 C33 C35 C34 . . . . 8.2(12) ?
C31 C33 C35 C36 . . . . -155.2(8) ?
C34 C35 C36 C37 . . . . -123.6(9) ?
C33 C35 C36 C37 . . . . 39.6(12) ?
C34 C35 C36 C38 . . . . 40.4(11) ?
C33 C35 C36 C38 . . . . -156.4(8) ?
C38 C36 C37 C39 . . . . -9.5(12) ?
C35 C36 C37 C39 . . . . 154.7(8) ?
C37 C36 C38 C40 . . . . 10.1(12) ?
C35 C36 C38 C40 . . . . -153.7(8) ?
C36 C37 C39 C41 . . . . -0.4(12) ?
C36 C38 C40 C41 . . . . -1.0(13) ?
C37 C39 C41 C40 . . . . 9.2(12) ?
C37 C39 C41 C42 . . . . -156.0(8) ?
C38 C40 C41 C39 . . . . -8.5(13) ?
C38 C40 C41 C42 . . . . 156.3(8) ?
C39 C41 C42 C44 . . . . 144.8(8) ?
C40 C41 C42 C44 . . . . -19.7(12) ?
C39 C41 C42 C43 . . . . -18.3(12) ?
C40 C41 C42 C43 . . . . 177.2(8) ?
C44 C42 C43 C45 . . . . -14.8(12) ?
C41 C42 C43 C45 . . . . 149.2(8) ?
C43 C42 C44 C46 . . . . 13.6(12) ?
C41 C42 C44 C46 . . . . -150.6(8) ?
C42 C43 C45 C47 . . . . 2.6(13) ?
C42 C44 C46 C47 . . . . -0.6(13) ?
C43 C45 C47 C46 . . . . 11.0(11) ?
C43 C45 C47 C48 . . . . -154.1(8) ?
C44 C46 C47 C45 . . . . -11.9(11) ?
C44 C46 C47 C48 . . . . 153.1(8) ?
C45 C47 C48 C50 . . . . 156.1(7) ?
C46 C47 C48 C50 . . . . -8.5(11) ?
C45 C47 C48 C49 . . . . -9.3(11) ?
C46 C47 C48 C49 . . . . -173.8(7) ?
C50 C48 C49 C51 . . . . -13.9(12) ?
C47 C48 C49 C51 . . . . 152.2(8) ?
C49 C48 C50 C52 . . . . 14.4(11) ?
C47 C48 C50 C52 . . . . -151.8(8) ?
C48 C49 C51 C53 . . . . 0.1(13) ?
C48 C50 C52 C53 . . . . -1.3(12) ?
C50 C52 C53 C51 . . . . -12.7(12) ?
C50 C52 C53 C54 . . . . 150.1(8) ?
C49 C51 C53 C52 . . . . 13.2(12) ?
C49 C51 C53 C54 . . . . -149.6(8) ?
C52 C53 C54 C55 . . . . -135.3(9) ?
C51 C53 C54 C55 . . . . 26.8(12) ?
C52 C53 C54 C56 . . . . 28.0(12) ?
C51 C53 C54 C56 . . . . -169.9(8) ?
C56 C54 C55 C57 . . . . -8.6(13) ?
C53 C54 C55 C57 . . . . 155.8(8) ?
C55 C54 C56 C58 . . . . 9.2(12) ?
C53 C54 C56 C58 . . . . -154.6(8) ?
C54 C55 C57 C59 . . . . -0.7(14) ?
C54 C56 C58 C59 . . . . -0.6(13) ?
C56 C58 C59 C57 . . . . -8.8(12) ?
C56 C58 C59 C12 . . . . 155.4(8) ?
C55 C57 C59 C58 . . . . 9.4(12) ?
C55 C57 C59 C12 . . . . -155.4(8) ?
C14 C12 C59 C58 . . . . -33.9(11) ?
C13 C12 C59 C58 . . . . 161.3(8) ?
C14 C12 C59 C57 . . . . 130.0(8) ?
C13 C12 C59 C57 . . . . -34.8(12) ?
C68 C66 C67 C69 . . . . 12.8(11) ?
C89 C66 C67 C69 3_666 . . . -152.8(8) ?
C67 C66 C68 C70 . . . . -11.5(12) ?
C89 C66 C68 C70 3_666 . . . 154.6(8) ?
C66 C67 C69 C71 . . . . -2.5(12) ?
C66 C68 C70 C71 . . . . -0.5(13) ?
C68 C70 C71 C69 . . . . 10.8(12) ?
C68 C70 C71 C72 . . . . -155.3(8) ?
C67 C69 C71 C70 . . . . -9.3(11) ?
C67 C69 C71 C72 . . . . 156.8(7) ?
C70 C71 C72 C74 . . . . -1.4(11) ?
C69 C71 C72 C74 . . . . -166.7(7) ?
C70 C71 C72 C73 . . . . 161.5(8) ?
C69 C71 C72 C73 . . . . -3.9(11) ?
C74 C72 C73 C75 . . . . 12.5(12) ?
C71 C72 C73 C75 . . . . -151.1(8) ?
C73 C72 C74 C76 . . . . -13.8(12) ?
C71 C72 C74 C76 . . . . 149.9(8) ?
C72 C73 C75 C77 . . . . 0.8(14) ?
C72 C74 C76 C77 . . . . 2.0(13) ?
C74 C76 C77 C75 . . . . 11.4(13) ?
C74 C76 C77 C78 . . . . -150.8(8) ?
C73 C75 C77 C76 . . . . -12.7(13) ?
C73 C75 C77 C78 . . . . 149.1(8) ?
C76 C77 C78 C79 . . . . 142.2(8) ?
C75 C77 C78 C79 . . . . -18.9(12) ?
C76 C77 C78 C80 . . . . -20.3(12) ?
C75 C77 C78 C80 . . . . 178.6(8) ?
C80 C78 C79 C81 . . . . 12.5(11) ?
C77 C78 C79 C81 . . . . -151.0(8) ?
C79 C78 C80 C82 . . . . -13.5(11) ?
C77 C78 C80 C82 . . . . 149.6(8) ?
C78 C79 C81 C83 . . . . 0.3(12) ?
C78 C80 C82 C83 . . . . 2.0(12) ?
C79 C81 C83 C82 . . . . -11.9(11) ?
C79 C81 C83 C84 . . . . 152.3(8) ?
C80 C82 C83 C81 . . . . 10.7(11) ?
C80 C82 C83 C84 . . . . -152.9(8) ?
C81 C83 C84 C85 . . . . 35.3(12) ?
C82 C83 C84 C85 . . . . -161.7(8) ?
C81 C83 C84 C86 . . . . -126.9(8) ?
C82 C83 C84 C86 . . . . 36.1(11) ?
C86 C84 C85 C87 . . . . 5.5(12) ?
C83 C84 C85 C87 . . . . -156.6(8) ?
C85 C84 C86 C88 . . . . -5.3(12) ?
C83 C84 C86 C88 . . . . 158.1(8) ?
C84 C85 C87 C89 . . . . 0.3(13) ?
C84 C86 C88 C89 . . . . -0.8(13) ?
C85 C87 C89 C88 . . . . -6.5(12) ?
C85 C87 C89 C66 . . . 3_666 156.4(8) ?
C86 C88 C89 C87 . . . . 6.7(12) ?
C86 C88 C89 C66 . . . 3_666 -157.2(8) ?

####################################################################### 
# 
# 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_cb15
_database_code_depnum_ccdc_archive 'CCDC 2150629'
loop_
_audit_author_name
_audit_author_address
'Brian Newell'
;Colorado State University
United States of America
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'CoCp2 8CPP'
_chemical_formula_moiety         'C48 H32, C10 H10 Co, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C58 H42 Co F12 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1087.78

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.1212(11)
_cell_length_b                   13.7764(4)
_cell_length_c                   24.9606(7)
_cell_angle_alpha                90
_cell_angle_beta                 129.1520(10)
_cell_angle_gamma                90
_cell_volume                     10165.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9253
_cell_measurement_theta_min      2.1992
_cell_measurement_theta_max      32.1040
_cell_measurement_temperature    250.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4440

_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      250.(2)

_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'curved graphite'

_diffrn_measurement_device       'Bruker D8 QUEST'
_diffrn_measurement_device_type  'Fixed χ'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            250138
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             9999
_reflns_number_gt                8364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1332
_refine_ls_wR_factor_gt          0.4156
_refine_ls_wR_factor_ref         0.4512
_refine_ls_goodness_of_fit_ref   2.238
_refine_ls_restrained_S_all      2.350
_refine_ls_number_reflns         9999
_refine_ls_number_parameters     662
_refine_ls_number_restraints     626
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.141
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0003(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service V6.2.9 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  
'Bruker (2021). APEX4. Bruker AXS LLC, Madison, WI, USA'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.750000 1.250000 0.500000 0.0500(4) Uani d . P S 1 . .
Co Co2 0.500000 0.500000 0.500000 0.0578(4) Uani d . P S 1 . .
C C1 0.81919(14) 1.3126(3) 0.3652(2) 0.0506(9) Uani d . . . 1 . .
C C2 0.78094(15) 1.2857(3) 0.2992(2) 0.0499(9) Uani d . . . 1 . .
H H2 0.764975 1.333155 0.264457 0.060000 Uiso calc U . R 1 . .
C C3 0.84634(16) 1.2368(4) 0.4109(3) 0.0593(11) Uani d . . . 1 . .
H H3 0.875171 1.250970 0.452534 0.071000 Uiso calc U . R 1 . .
C C4 0.76607(15) 1.1906(3) 0.2839(2) 0.0506(9) Uani d . . . 1 . .
H H4 0.739798 1.174745 0.239275 0.061000 Uiso calc U . R 1 . .
C C5 0.83143(16) 1.1419(4) 0.3958(3) 0.0576(11) Uani d . . . 1 . .
H H5 0.849965 1.092839 0.427885 0.069000 Uiso calc U . R 1 . .
C C6 0.78952(15) 1.1174(3) 0.3339(2) 0.0491(9) Uani d . . . 1 . .
C C7 0.76696(16) 1.0269(3) 0.3310(2) 0.0497(9) Uani d . . . 1 . .
C C8 0.72111(16) 1.0279(3) 0.2986(2) 0.0514(9) Uani d . . . 1 . .
H H8 0.702086 1.071823 0.262300 0.062000 Uiso calc U . R 1 . .
C C9 0.79250(18) 0.9483(3) 0.3756(3) 0.0583(11) Uani d . . . 1 . .
H H9 0.822231 0.938402 0.392101 0.070000 Uiso calc U . R 1 . .
C C10 0.70271(17) 0.9650(3) 0.3187(2) 0.0542(10) Uani d . . . 1 . .
H H10 0.671457 0.966954 0.295379 0.065000 Uiso calc U . R 1 . .
C C11 0.77395(19) 0.8857(3) 0.3952(3) 0.0601(11) Uani d . . . 1 . .
H H11 0.791211 0.832911 0.424148 0.072000 Uiso calc U . R 1 . .
C C12 0.72972(18) 0.8992(3) 0.3727(2) 0.0578(11) Uani d . . . 1 . .
C C13 0.7154(2) 0.8689(3) 0.4124(3) 0.0586(12) Uani d . . . 1 . .
C C14 0.6711(2) 0.8604(4) 0.3857(3) 0.0671(13) Uani d . . . 1 . .
H H14 0.648710 0.849808 0.338016 0.080000 Uiso calc U . R 1 . .
C C15 0.7483(2) 0.8686(3) 0.4856(3) 0.0627(12) Uani d . . . 1 . .
H H15 0.779123 0.863261 0.506390 0.075000 Uiso calc U . R 1 . .
C C16 0.6582(2) 0.8667(4) 0.4262(3) 0.0655(13) Uani d . . . 1 . .
H H16 0.627587 0.859290 0.405998 0.079000 Uiso calc U . R 1 . .
C C17 0.73582(19) 0.8760(3) 0.5272(3) 0.0589(11) Uani d . . . 1 . .
H H17 0.758223 0.875278 0.575555 0.071000 Uiso calc U . R 1 . .
C C18 0.69100(19) 0.8843(3) 0.4983(2) 0.0571(11) Uani d . . . 1 . .
C C19 0.67873(17) 0.9323(3) 0.5376(2) 0.0556(11) Uani d . . . 1 . .
C C20 0.64121(17) 0.9918(4) 0.5045(3) 0.0622(12) Uani d . . . 1 . .
H H20 0.616926 0.980276 0.457636 0.075000 Uiso calc U . R 1 . .
C C21 0.7095(2) 0.9409(3) 0.6094(2) 0.0612(12) Uani d . . . 1 . .
H H21 0.732293 0.893866 0.635474 0.073000 Uiso calc U . R 1 . .
C C22 0.63779(16) 1.0672(4) 0.5370(3) 0.0647(12) Uani d . . . 1 . .
H H22 0.611387 1.105142 0.512680 0.078000 Uiso calc U . R 1 . .
C C23 0.70708(19) 1.0175(4) 0.6430(2) 0.0570(11) Uani d . . . 1 . .
H H23 0.728532 1.021940 0.691342 0.068000 Uiso calc U . R 1 . .
C C24 0.67378(15) 1.0873(4) 0.6067(2) 0.0528(10) Uani d . . . 1 . .
C C25 0.5740(2) 0.8104(4) 0.1758(3) 0.0739(16) Uani d . . . 1 A 1
C C26 0.6178(2) 0.8007(6) 0.1989(4) 0.087(2) Uani d . . . 1 A 1
H H26 0.629932 0.846063 0.186374 0.105000 Uiso calc U . R 1 A 1
C C27 0.5601(2) 0.7554(4) 0.2048(4) 0.0743(16) Uani d . . . 1 A 1
H H27 0.532737 0.770037 0.195907 0.089000 Uiso calc U . R 1 A 1
C C28 0.6439(2) 0.7201(5) 0.2421(3) 0.0766(15) Uani d . . . 1 A 1
H H28 0.673493 0.711537 0.257495 0.092000 Uiso calc U . R 1 A 1
C C29 0.5867(2) 0.6770(6) 0.2480(4) 0.0860(18) Uani d . . . 1 A 1
H H29 0.577277 0.638461 0.267957 0.103000 Uiso calc U . R 1 A 1
C C30 0.62733(18) 0.6572(6) 0.2608(3) 0.0749(16) Uani d . . . 1 A 1
C C31 0.6446(2) 0.5508(6) 0.2800(3) 0.0875(19) Uani d . . . 1 A 1
C C32 0.6694(2) 0.5228(7) 0.2605(5) 0.098(2) Uani d . . . 1 A 1
H H32 0.683970 0.568527 0.252660 0.118000 Uiso calc U . R 1 A 1
C C33 0.6295(4) 0.4897(7) 0.3001(5) 0.112(3) Uani d . . . 1 A 1
H H33 0.618887 0.511910 0.323125 0.135000 Uiso calc U . R 1 A 1
C C34 0.6723(3) 0.4173(8) 0.2521(6) 0.113(3) Uani d . . . 1 A 1
H H34 0.690813 0.394252 0.242114 0.135000 Uiso calc U . R 1 A 1
C C35 0.6289(4) 0.3827(8) 0.2869(4) 0.115(3) Uani d . . . 1 A 1
H H35 0.615696 0.337404 0.297609 0.138000 Uiso calc U . R 1 A 1
C C36 0.64825(19) 0.3553(6) 0.2589(3) 0.0819(18) Uani d . . . 1 A 1
C C37 0.6328(3) 0.2583(6) 0.2179(4) 0.088(2) Uani d . . . 1 A 1
C C38 0.6416(2) 0.2433(5) 0.1739(4) 0.0846(19) Uani d . . . 1 A 1
H H38 0.666747 0.273807 0.182441 0.102000 Uiso calc U . R 1 A 1
C C39 0.6035(3) 0.1961(7) 0.2145(5) 0.105(2) Uani d . . . 1 A 1
H H39 0.602595 0.193170 0.251284 0.126000 Uiso calc U . R 1 A 1
C C40 0.6139(2) 0.1829(6) 0.1153(4) 0.096(2) Uani d . . . 1 A 1
H H40 0.620069 0.172438 0.084825 0.115000 Uiso calc U . R 1 A 1
C C41 0.5746(3) 0.1364(6) 0.1562(4) 0.105(2) Uani d . . . 1 A 1
H H41 0.554061 0.094760 0.153692 0.126000 Uiso calc U . R 1 A 1
C C42 0.5763(3) 0.1389(4) 0.1047(4) 0.0851(19) Uani d . . . 1 A 1
C C43 0.5364(3) 0.1134(4) 0.0310(5) 0.0882(19) Uani d . . . 1 A 1
C C44 0.5407(3) 0.1008(4) -0.0189(5) 0.094(2) Uani d . . . 1 A 1
H H44 0.568947 0.083948 -0.006429 0.113000 Uiso calc U . R 1 A 1
C C45 0.4936(3) 0.1274(4) 0.0119(4) 0.0770(16) Uani d . . . 1 A 1
H H45 0.489628 0.129062 0.045486 0.092000 Uiso calc U . R 1 A 1
C C46 0.5024(3) 0.1131(5) -0.0900(5) 0.0910(19) Uani d . . . 1 A 1
H H46 0.505285 0.104342 -0.124479 0.109000 Uiso calc U . R 1 A 1
C C47 0.4565(2) 0.1387(4) -0.0585(4) 0.0789(16) Uani d . . . 1 A 1
H H47 0.427406 0.147204 -0.071948 0.095000 Uiso calc U . R 1 A 1
C C48 0.4616(2) 0.1378(4) -0.1076(4) 0.0713(15) Uani d . . . 1 A 1
C C1_1 0.4624(4) 0.5179(13) 0.3994(5) 0.165(5) Uani d U . D 1 B 1
H H1_1 0.472414 0.543762 0.373982 0.198000 Uiso calc U . R 1 B 1
C C2_1 0.4447(4) 0.5689(11) 0.4231(7) 0.187(5) Uani d U . D 1 B 1
H H2_1 0.439304 0.639800 0.418988 0.225000 Uiso calc U . R 1 B 1
C C3_1 0.4343(3) 0.5045(14) 0.4514(7) 0.173(5) Uani d U . D 1 B 1
H H3_1 0.420440 0.520354 0.473085 0.207000 Uiso calc U . R 1 B 1
C C4_1 0.4457(4) 0.4164(12) 0.4462(7) 0.167(5) Uani d U . D 1 B 1
H H4_1 0.441355 0.355082 0.462060 0.201000 Uiso calc U . R 1 B 1
C C5_1 0.4619(5) 0.4251(12) 0.4139(7) 0.175(5) Uani d U . D 1 B 1
H H5_1 0.472688 0.370360 0.402015 0.210000 Uiso calc U . R 1 B 1
C C1_2 0.7650(5) 1.1403(9) 0.4651(8) 0.172(5) Uani d U . D 1 C 1
H H1_2 0.789651 1.140280 0.462003 0.206000 Uiso calc U . R 1 C 1
C C2_2 0.7231(6) 1.1677(11) 0.4158(6) 0.197(7) Uani d U . D 1 C 1
H H2_2 0.710849 1.191538 0.369538 0.236000 Uiso calc U . R 1 C 1
C C3_2 0.6997(5) 1.1557(11) 0.4385(9) 0.202(7) Uani d U . D 1 C 1
H H3_2 0.667106 1.169461 0.411638 0.242000 Uiso calc U . R 1 C 1
C C4_2 0.7269(6) 1.1239(9) 0.5019(10) 0.186(5) Uani d U . D 1 C 1
H H4_2 0.717987 1.107592 0.530499 0.223000 Uiso calc U . R 1 C 1
C C5_2 0.7694(5) 1.1142(6) 0.5218(6) 0.159(5) Uani d U . D 1 C 1
H H5_2 0.796597 1.087647 0.565959 0.191000 Uiso calc U . R 1 C 1
P P1_3 0.55821(16) 1.2862(4) 0.3714(2) 0.1706(15) Uani d U . D 1 . .
F F1_3 0.5074(4) 1.2888(17) 0.3240(8) 0.341(10) Uani d U . D 1 . .
F F2_3 0.5595(6) 1.1856(12) 0.3994(10) 0.341(9) Uani d U . D 1 . .
F F3_3 0.6102(4) 1.2836(17) 0.4182(8) 0.333(9) Uani d U . D 1 . .
F F4_3 0.5578(8) 1.3803(11) 0.3424(10) 0.337(9) Uani d U . D 1 . .
F F5_3 0.5567(7) 1.2509(15) 0.3117(7) 0.333(9) Uani d U . D 1 . .
F F6_3 0.5616(6) 1.3268(18) 0.4307(6) 0.376(12) Uani d U . D 1 . .
P P1_4 0.58327(11) 0.6279(3) 0.41529(17) 0.1309(10) Uani d U . D 1 . .
F F1_4 0.6267(3) 0.6254(9) 0.4233(4) 0.200(4) Uani d U . D 1 . .
F F2_4 0.5988(4) 0.5322(6) 0.4526(5) 0.211(4) Uani d U . D 1 . .
F F3_4 0.5393(3) 0.6206(10) 0.4058(7) 0.251(6) Uani d U . D 1 . .
F F4_4 0.5676(4) 0.7260(8) 0.3776(7) 0.226(5) Uani d U . D 1 . .
F F5_4 0.6033(4) 0.6961(7) 0.4785(5) 0.196(4) Uani d U . D 1 . .
F F6_4 0.5524(5) 0.5891(10) 0.3412(4) 0.278(7) Uani d U . D 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C5_2 7_676 1.959(8) ?
Co1 C5_2 . 1.959(8) ?
Co1 C4_2 7_676 1.962(11) ?
Co1 C4_2 . 1.962(11) ?
Co1 C3_2 7_676 2.000(12) ?
Co1 C3_2 . 2.000(12) ?
Co1 C1_2 7_676 2.000(9) ?
Co1 C1_2 . 2.000(9) ?
Co1 C2_2 . 2.008(11) ?
Co1 C2_2 7_676 2.008(11) ?
Co2 C5_1 . 1.962(12) ?
Co2 C5_1 5_666 1.962(12) ?
Co2 C1_1 . 1.969(10) ?
Co2 C1_1 5_666 1.969(10) ?
Co2 C4_1 . 1.975(9) ?
Co2 C4_1 5_666 1.975(10) ?
Co2 C2_1 . 1.980(8) ?
Co2 C2_1 5_666 1.980(8) ?
Co2 C3_1 . 1.978(9) ?
Co2 C3_1 5_666 1.978(9) ?
C1 C2 . 1.394(6) ?
C1 C3 . 1.404(7) ?
C1 C24 7_676 1.492(7) ?
C2 C4 . 1.382(7) ?
C2 H2 . 0.940000 ?
C3 C5 . 1.380(8) ?
C3 H3 . 0.940000 ?
C4 C6 . 1.402(6) ?
C4 H4 . 0.940000 ?
C5 C6 . 1.391(7) ?
C5 H5 . 0.940000 ?
C6 C7 . 1.490(7) ?
C7 C8 . 1.387(7) ?
C7 C9 . 1.410(7) ?
C8 C10 . 1.392(7) ?
C8 H8 . 0.940000 ?
C9 C11 . 1.385(7) ?
C9 H9 . 0.940000 ?
C10 C12 . 1.395(7) ?
C10 H10 . 0.940000 ?
C11 C12 . 1.413(8) ?
C11 H11 . 0.940000 ?
C12 C13 . 1.463(7) ?
C13 C14 . 1.375(8) ?
C13 C15 . 1.421(7) ?
C14 C16 . 1.376(8) ?
C14 H14 . 0.940000 ?
C15 C17 . 1.393(7) ?
C15 H15 . 0.940000 ?
C16 C18 . 1.423(7) ?
C16 H16 . 0.940000 ?
C17 C18 . 1.377(8) ?
C17 H17 . 0.940000 ?
C18 C19 . 1.481(7) ?
C19 C20 . 1.382(8) ?
C19 C21 . 1.396(7) ?
C20 C22 . 1.374(8) ?
C20 H20 . 0.940000 ?
C21 C23 . 1.386(7) ?
C21 H21 . 0.940000 ?
C22 C24 . 1.404(7) ?
C22 H22 . 0.940000 ?
C23 C24 . 1.381(8) ?
C23 H23 . 0.940000 ?
C25 C27 . 1.366(9) ?
C25 C26 . 1.386(9) ?
C25 C48 5_665 1.527(10) ?
C26 C28 . 1.426(12) ?
C26 H26 . 0.940000 ?
C27 C29 . 1.407(10) ?
C27 H27 . 0.940000 ?
C28 C30 . 1.321(10) ?
C28 H28 . 0.940000 ?
C29 C30 . 1.397(9) ?
C29 H29 . 0.940000 ?
C30 C31 . 1.554(12) ?
C31 C33 . 1.283(12) ?
C31 C32 . 1.364(10) ?
C32 C34 . 1.482(13) ?
C32 H32 . 0.940000 ?
C33 C35 . 1.507(15) ?
C33 H33 . 0.940000 ?
C34 C36 . 1.341(11) ?
C34 H34 . 0.940000 ?
C35 C36 . 1.351(12) ?
C35 H35 . 0.940000 ?
C36 C37 . 1.556(12) ?
C37 C38 . 1.351(11) ?
C37 C39 . 1.369(12) ?
C38 C40 . 1.412(12) ?
C38 H38 . 0.940000 ?
C39 C41 . 1.408(13) ?
C39 H39 . 0.940000 ?
C40 C42 . 1.416(11) ?
C40 H40 . 0.940000 ?
C41 C42 . 1.330(12) ?
C41 H41 . 0.940000 ?
C42 C43 . 1.512(12) ?
C43 C44 . 1.366(11) ?
C43 C45 . 1.398(10) ?
C44 C46 . 1.428(13) ?
C44 H44 . 0.940000 ?
C45 C47 . 1.406(11) ?
C45 H45 . 0.940000 ?
C46 C48 . 1.365(10) ?
C46 H46 . 0.940000 ?
C47 C48 . 1.359(9) ?
C47 H47 . 0.940000 ?
C1_1 C5_1 . 1.332(13) ?
C1_1 C2_1 . 1.345(13) ?
C1_1 H1_1 . 0.990000 ?
C2_1 C3_1 . 1.340(13) ?
C2_1 H2_1 . 0.990000 ?
C3_1 C4_1 . 1.323(13) ?
C3_1 H3_1 . 0.990000 ?
C4_1 C5_1 . 1.293(13) ?
C4_1 H4_1 . 0.990000 ?
C5_1 H5_1 . 0.990000 ?
C1_2 C2_2 . 1.314(13) ?
C1_2 C5_2 . 1.365(12) ?
C1_2 H1_2 . 0.990000 ?
C2_2 C3_2 . 1.332(14) ?
C2_2 H2_2 . 0.990000 ?
C3_2 C4_2 . 1.304(13) ?
C3_2 H3_2 . 0.990000 ?
C4_2 C5_2 . 1.369(13) ?
C4_2 H4_2 . 0.990000 ?
C5_2 H5_2 . 0.990000 ?
P1_3 F4_3 . 1.479(11) ?
P1_3 F1_3 . 1.502(11) ?
P1_3 F6_3 . 1.511(10) ?
P1_3 F5_3 . 1.534(10) ?
P1_3 F3_3 . 1.540(10) ?
P1_3 F2_3 . 1.539(11) ?
P1_4 F2_4 . 1.504(8) ?
P1_4 F6_4 . 1.529(8) ?
P1_4 F4_4 . 1.536(9) ?
P1_4 F1_4 . 1.539(7) ?
P1_4 F3_4 . 1.543(9) ?
P1_4 F5_4 . 1.561(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5_2 Co1 C5_2 7_676 . 180.000000 ?
C5_2 Co1 C4_2 7_676 7_676 40.9(4) ?
C5_2 Co1 C4_2 . 7_676 139.1(4) ?
C5_2 Co1 C4_2 7_676 . 139.1(4) ?
C5_2 Co1 C4_2 . . 40.9(4) ?
C4_2 Co1 C4_2 7_676 . 180.000000 ?
C5_2 Co1 C3_2 7_676 7_676 66.6(5) ?
C5_2 Co1 C3_2 . 7_676 113.4(5) ?
C4_2 Co1 C3_2 7_676 7_676 38.4(4) ?
C4_2 Co1 C3_2 . 7_676 141.6(4) ?
C5_2 Co1 C3_2 7_676 . 113.4(5) ?
C5_2 Co1 C3_2 . . 66.6(5) ?
C4_2 Co1 C3_2 7_676 . 141.6(4) ?
C4_2 Co1 C3_2 . . 38.4(4) ?
C3_2 Co1 C3_2 7_676 . 180.000000 ?
C5_2 Co1 C1_2 7_676 7_676 40.3(4) ?
C5_2 Co1 C1_2 . 7_676 139.7(4) ?
C4_2 Co1 C1_2 7_676 7_676 66.3(6) ?
C4_2 Co1 C1_2 . 7_676 113.7(6) ?
C3_2 Co1 C1_2 7_676 7_676 64.7(6) ?
C3_2 Co1 C1_2 . 7_676 115.3(6) ?
C5_2 Co1 C1_2 7_676 . 139.7(4) ?
C5_2 Co1 C1_2 . . 40.3(4) ?
C4_2 Co1 C1_2 7_676 . 113.7(6) ?
C4_2 Co1 C1_2 . . 66.3(6) ?
C3_2 Co1 C1_2 7_676 . 115.3(6) ?
C3_2 Co1 C1_2 . . 64.7(6) ?
C1_2 Co1 C1_2 7_676 . 180.000000 ?
C5_2 Co1 C2_2 7_676 . 113.3(5) ?
C5_2 Co1 C2_2 . . 66.7(5) ?
C4_2 Co1 C2_2 7_676 . 114.5(6) ?
C4_2 Co1 C2_2 . . 65.5(6) ?
C3_2 Co1 C2_2 7_676 . 141.2(4) ?
C3_2 Co1 C2_2 . . 38.8(4) ?
C1_2 Co1 C2_2 7_676 . 141.7(4) ?
C1_2 Co1 C2_2 . . 38.3(4) ?
C5_2 Co1 C2_2 7_676 7_676 66.7(5) ?
C5_2 Co1 C2_2 . 7_676 113.3(5) ?
C4_2 Co1 C2_2 7_676 7_676 65.5(6) ?
C4_2 Co1 C2_2 . 7_676 114.5(6) ?
C3_2 Co1 C2_2 7_676 7_676 38.8(4) ?
C3_2 Co1 C2_2 . 7_676 141.2(4) ?
C1_2 Co1 C2_2 7_676 7_676 38.3(4) ?
C1_2 Co1 C2_2 . 7_676 141.7(4) ?
C2_2 Co1 C2_2 . 7_676 180.000000 ?
C5_1 Co2 C5_1 . 5_666 180.000000 ?
C5_1 Co2 C1_1 . . 39.6(4) ?
C5_1 Co2 C1_1 5_666 . 140.4(4) ?
C5_1 Co2 C1_1 . 5_666 140.4(4) ?
C5_1 Co2 C1_1 5_666 5_666 39.6(4) ?
C1_1 Co2 C1_1 . 5_666 180.0(10) ?
C5_1 Co2 C4_1 . . 38.3(4) ?
C5_1 Co2 C4_1 5_666 . 141.6(4) ?
C1_1 Co2 C4_1 . . 66.4(5) ?
C1_1 Co2 C4_1 5_666 . 113.6(5) ?
C5_1 Co2 C4_1 . 5_666 141.7(4) ?
C5_1 Co2 C4_1 5_666 5_666 38.4(4) ?
C1_1 Co2 C4_1 . 5_666 113.6(5) ?
C1_1 Co2 C4_1 5_666 5_666 66.4(5) ?
C4_1 Co2 C4_1 . 5_666 180.000000 ?
C5_1 Co2 C2_1 . . 65.9(6) ?
C5_1 Co2 C2_1 5_666 . 114.1(6) ?
C1_1 Co2 C2_1 . . 39.8(4) ?
C1_1 Co2 C2_1 5_666 . 140.2(4) ?
C4_1 Co2 C2_1 . . 66.6(6) ?
C4_1 Co2 C2_1 5_666 . 113.4(6) ?
C5_1 Co2 C2_1 . 5_666 114.1(6) ?
C5_1 Co2 C2_1 5_666 5_666 65.9(6) ?
C1_1 Co2 C2_1 . 5_666 140.2(4) ?
C1_1 Co2 C2_1 5_666 5_666 39.8(4) ?
C4_1 Co2 C2_1 . 5_666 113.4(6) ?
C4_1 Co2 C2_1 5_666 5_666 66.6(6) ?
C2_1 Co2 C2_1 . 5_666 180.0(7) ?
C5_1 Co2 C3_1 . . 64.5(6) ?
C5_1 Co2 C3_1 5_666 . 115.5(6) ?
C1_1 Co2 C3_1 . . 66.1(5) ?
C1_1 Co2 C3_1 5_666 . 113.9(5) ?
C4_1 Co2 C3_1 . . 39.1(4) ?
C4_1 Co2 C3_1 5_666 . 140.9(4) ?
C2_1 Co2 C3_1 . . 39.6(4) ?
C2_1 Co2 C3_1 5_666 . 140.4(4) ?
C5_1 Co2 C3_1 . 5_666 115.5(6) ?
C5_1 Co2 C3_1 5_666 5_666 64.5(6) ?
C1_1 Co2 C3_1 . 5_666 113.9(5) ?
C1_1 Co2 C3_1 5_666 5_666 66.1(5) ?
C4_1 Co2 C3_1 . 5_666 140.9(4) ?
C4_1 Co2 C3_1 5_666 5_666 39.1(4) ?
C2_1 Co2 C3_1 . 5_666 140.4(4) ?
C2_1 Co2 C3_1 5_666 5_666 39.6(4) ?
C3_1 Co2 C3_1 . 5_666 180.0(3) ?
C2 C1 C3 . . 116.5(4) ?
C2 C1 C24 . 7_676 122.9(4) ?
C3 C1 C24 . 7_676 119.0(4) ?
C4 C2 C1 . . 121.2(4) ?
C4 C2 H2 . . 119.400000 ?
C1 C2 H2 . . 119.400000 ?
C5 C3 C1 . . 121.1(4) ?
C5 C3 H3 . . 119.400000 ?
C1 C3 H3 . . 119.400000 ?
C2 C4 C6 . . 121.1(4) ?
C2 C4 H4 . . 119.500000 ?
C6 C4 H4 . . 119.500000 ?
C3 C5 C6 . . 121.3(5) ?
C3 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C5 C6 C4 . . 116.9(4) ?
C5 C6 C7 . . 118.7(4) ?
C4 C6 C7 . . 122.3(4) ?
C8 C7 C9 . . 117.1(4) ?
C8 C7 C6 . . 119.7(4) ?
C9 C7 C6 . . 120.9(4) ?
C7 C8 C10 . . 121.3(4) ?
C7 C8 H8 . . 119.300000 ?
C10 C8 H8 . . 119.300000 ?
C11 C9 C7 . . 120.3(5) ?
C11 C9 H9 . . 119.800000 ?
C7 C9 H9 . . 119.800000 ?
C8 C10 C12 . . 121.3(5) ?
C8 C10 H10 . . 119.300000 ?
C12 C10 H10 . . 119.300000 ?
C9 C11 C12 . . 121.6(4) ?
C9 C11 H11 . . 119.200000 ?
C12 C11 H11 . . 119.200000 ?
C10 C12 C11 . . 115.9(4) ?
C10 C12 C13 . . 118.5(5) ?
C11 C12 C13 . . 123.8(5) ?
C14 C13 C15 . . 116.2(5) ?
C14 C13 C12 . . 124.5(5) ?
C15 C13 C12 . . 117.9(5) ?
C13 C14 C16 . . 122.5(5) ?
C13 C14 H14 . . 118.800000 ?
C16 C14 H14 . . 118.800000 ?
C17 C15 C13 . . 121.2(6) ?
C17 C15 H15 . . 119.400000 ?
C13 C15 H15 . . 119.400000 ?
C14 C16 C18 . . 120.3(5) ?
C14 C16 H16 . . 119.800000 ?
C18 C16 H16 . . 119.900000 ?
C18 C17 C15 . . 120.7(5) ?
C18 C17 H17 . . 119.600000 ?
C15 C17 H17 . . 119.600000 ?
C17 C18 C16 . . 117.2(4) ?
C17 C18 C19 . . 119.8(4) ?
C16 C18 C19 . . 121.4(5) ?
C20 C19 C21 . . 115.5(5) ?
C20 C19 C18 . . 120.7(4) ?
C21 C19 C18 . . 121.8(5) ?
C22 C20 C19 . . 123.0(5) ?
C22 C20 H20 . . 118.500000 ?
C19 C20 H20 . . 118.500000 ?
C23 C21 C19 . . 121.2(5) ?
C23 C21 H21 . . 119.400000 ?
C19 C21 H21 . . 119.400000 ?
C20 C22 C24 . . 119.9(5) ?
C20 C22 H22 . . 120.000000 ?
C24 C22 H22 . . 120.000000 ?
C21 C23 C24 . . 121.3(5) ?
C21 C23 H23 . . 119.400000 ?
C24 C23 H23 . . 119.400000 ?
C23 C24 C22 . . 116.7(5) ?
C23 C24 C1 . 7_676 121.2(4) ?
C22 C24 C1 . 7_676 120.6(5) ?
C27 C25 C26 . . 119.7(7) ?
C27 C25 C48 . 5_665 118.7(6) ?
C26 C25 C48 . 5_665 119.9(5) ?
C25 C26 C28 . . 118.2(6) ?
C25 C26 H26 . . 120.900000 ?
C28 C26 H26 . . 120.900000 ?
C25 C27 C29 . . 119.9(6) ?
C25 C27 H27 . . 120.000000 ?
C29 C27 H27 . . 120.000000 ?
C30 C28 C26 . . 121.1(6) ?
C30 C28 H28 . . 119.500000 ?
C26 C28 H28 . . 119.500000 ?
C30 C29 C27 . . 118.9(6) ?
C30 C29 H29 . . 120.500000 ?
C27 C29 H29 . . 120.500000 ?
C28 C30 C29 . . 120.1(7) ?
C28 C30 C31 . . 121.6(6) ?
C29 C30 C31 . . 116.5(6) ?
C33 C31 C32 . . 122.3(9) ?
C33 C31 C30 . . 122.2(7) ?
C32 C31 C30 . . 114.2(7) ?
C31 C32 C34 . . 117.3(8) ?
C31 C32 H32 . . 121.300000 ?
C34 C32 H32 . . 121.300000 ?
C31 C33 C35 . . 120.4(7) ?
C31 C33 H33 . . 119.800000 ?
C35 C33 H33 . . 119.800000 ?
C36 C34 C32 . . 119.2(7) ?
C36 C34 H34 . . 120.400000 ?
C32 C34 H34 . . 120.400000 ?
C36 C35 C33 . . 116.6(8) ?
C36 C35 H35 . . 121.700000 ?
C33 C35 H35 . . 121.700000 ?
C34 C36 C35 . . 121.8(9) ?
C34 C36 C37 . . 118.0(7) ?
C35 C36 C37 . . 118.6(8) ?
C38 C37 C39 . . 117.8(9) ?
C38 C37 C36 . . 118.8(7) ?
C39 C37 C36 . . 122.2(8) ?
C37 C38 C40 . . 121.6(7) ?
C37 C38 H38 . . 119.200000 ?
C40 C38 H38 . . 119.200000 ?
C37 C39 C41 . . 120.3(8) ?
C37 C39 H39 . . 119.900000 ?
C41 C39 H39 . . 119.900000 ?
C38 C40 C42 . . 117.0(7) ?
C38 C40 H40 . . 121.500000 ?
C42 C40 H40 . . 121.500000 ?
C42 C41 C39 . . 120.0(8) ?
C42 C41 H41 . . 120.000000 ?
C39 C41 H41 . . 120.000000 ?
C41 C42 C40 . . 119.4(8) ?
C41 C42 C43 . . 123.0(7) ?
C40 C42 C43 . . 116.7(7) ?
C44 C43 C45 . . 119.7(8) ?
C44 C43 C42 . . 122.1(7) ?
C45 C43 C42 . . 116.3(7) ?
C43 C44 C46 . . 120.1(7) ?
C43 C44 H44 . . 120.000000 ?
C46 C44 H44 . . 120.000000 ?
C43 C45 C47 . . 118.6(6) ?
C43 C45 H45 . . 120.700000 ?
C47 C45 H45 . . 120.700000 ?
C48 C46 C44 . . 119.5(6) ?
C48 C46 H46 . . 120.200000 ?
C44 C46 H46 . . 120.200000 ?
C48 C47 C45 . . 121.5(6) ?
C48 C47 H47 . . 119.300000 ?
C45 C47 H47 . . 119.300000 ?
C47 C48 C46 . . 119.8(7) ?
C47 C48 C25 . 5_665 117.8(5) ?
C46 C48 C25 . 5_665 120.4(6) ?
C5_1 C1_1 C2_1 . . 106.5(10) ?
C5_1 C1_1 Co2 . . 69.9(6) ?
C2_1 C1_1 Co2 . . 70.5(6) ?
C5_1 C1_1 H1_1 . . 126.700000 ?
C2_1 C1_1 H1_1 . . 126.700000 ?
Co2 C1_1 H1_1 . . 126.700000 ?
C3_1 C2_1 C1_1 . . 106.5(10) ?
C3_1 C2_1 Co2 . . 70.1(5) ?
C1_1 C2_1 Co2 . . 69.6(5) ?
C3_1 C2_1 H2_1 . . 126.700000 ?
C1_1 C2_1 H2_1 . . 126.700000 ?
Co2 C2_1 H2_1 . . 126.700000 ?
C4_1 C3_1 C2_1 . . 109.3(11) ?
C4_1 C3_1 Co2 . . 70.4(5) ?
C2_1 C3_1 Co2 . . 70.3(5) ?
C4_1 C3_1 H3_1 . . 125.300000 ?
C2_1 C3_1 H3_1 . . 125.300000 ?
Co2 C3_1 H3_1 . . 125.300000 ?
C5_1 C4_1 C3_1 . . 107.0(11) ?
C5_1 C4_1 Co2 . . 70.3(7) ?
C3_1 C4_1 Co2 . . 70.5(6) ?
C5_1 C4_1 H4_1 . . 126.500000 ?
C3_1 C4_1 H4_1 . . 126.500000 ?
Co2 C4_1 H4_1 . . 126.500000 ?
C4_1 C5_1 C1_1 . . 110.7(11) ?
C4_1 C5_1 Co2 . . 71.4(7) ?
C1_1 C5_1 Co2 . . 70.4(6) ?
C4_1 C5_1 H5_1 . . 124.700000 ?
C1_1 C5_1 H5_1 . . 124.600000 ?
Co2 C5_1 H5_1 . . 124.600000 ?
C2_2 C1_2 C5_2 . . 109.1(11) ?
C2_2 C1_2 Co1 . . 71.2(6) ?
C5_2 C1_2 Co1 . . 68.2(5) ?
C2_2 C1_2 H1_2 . . 125.400000 ?
C5_2 C1_2 H1_2 . . 125.500000 ?
Co1 C1_2 H1_2 . . 125.400000 ?
C1_2 C2_2 C3_2 . . 108.1(11) ?
C1_2 C2_2 Co1 . . 70.6(6) ?
C3_2 C2_2 Co1 . . 70.3(7) ?
C1_2 C2_2 H2_2 . . 125.900000 ?
C3_2 C2_2 H2_2 . . 125.900000 ?
Co1 C2_2 H2_2 . . 125.900000 ?
C4_2 C3_2 C2_2 . . 109.0(12) ?
C4_2 C3_2 Co1 . . 69.2(7) ?
C2_2 C3_2 Co1 . . 70.9(7) ?
C4_2 C3_2 H3_2 . . 125.500000 ?
C2_2 C3_2 H3_2 . . 125.500000 ?
Co1 C3_2 H3_2 . . 125.500000 ?
C3_2 C4_2 C5_2 . . 108.9(11) ?
C3_2 C4_2 Co1 . . 72.4(7) ?
C5_2 C4_2 Co1 . . 69.4(6) ?
C3_2 C4_2 H4_2 . . 125.600000 ?
C5_2 C4_2 H4_2 . . 125.600000 ?
Co1 C4_2 H4_2 . . 125.600000 ?
C1_2 C5_2 C4_2 . . 104.8(10) ?
C1_2 C5_2 Co1 . . 71.5(5) ?
C4_2 C5_2 Co1 . . 69.7(6) ?
C1_2 C5_2 H5_2 . . 127.400000 ?
C4_2 C5_2 H5_2 . . 127.500000 ?
Co1 C5_2 H5_2 . . 127.500000 ?
F4_3 P1_3 F1_3 . . 89.0(10) ?
F4_3 P1_3 F6_3 . . 97.0(13) ?
F1_3 P1_3 F6_3 . . 91.9(10) ?
F4_3 P1_3 F5_3 . . 79.7(10) ?
F1_3 P1_3 F5_3 . . 90.2(10) ?
F6_3 P1_3 F5_3 . . 176.1(14) ?
F4_3 P1_3 F3_3 . . 90.2(10) ?
F1_3 P1_3 F3_3 . . 178.4(10) ?
F6_3 P1_3 F3_3 . . 89.6(9) ?
F5_3 P1_3 F3_3 . . 88.4(10) ?
F4_3 P1_3 F2_3 . . 176.9(13) ?
F1_3 P1_3 F2_3 . . 92.0(10) ?
F6_3 P1_3 F2_3 . . 85.9(11) ?
F5_3 P1_3 F2_3 . . 97.4(12) ?
F3_3 P1_3 F2_3 . . 88.7(10) ?
F2_4 P1_4 F6_4 . . 98.3(7) ?
F2_4 P1_4 F4_4 . . 179.6(7) ?
F6_4 P1_4 F4_4 . . 82.0(8) ?
F2_4 P1_4 F1_4 . . 86.0(7) ?
F6_4 P1_4 F1_4 . . 95.3(7) ?
F4_4 P1_4 F1_4 . . 94.0(6) ?
F2_4 P1_4 F3_4 . . 90.1(7) ?
F6_4 P1_4 F3_4 . . 82.0(8) ?
F4_4 P1_4 F3_4 . . 89.9(6) ?
F1_4 P1_4 F3_4 . . 174.9(8) ?
F2_4 P1_4 F5_4 . . 98.7(6) ?
F6_4 P1_4 F5_4 . . 160.8(9) ?
F4_4 P1_4 F5_4 . . 80.9(7) ?
F1_4 P1_4 F5_4 . . 94.7(5) ?
F3_4 P1_4 F5_4 . . 89.1(7) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C1 C2 C4 . . . . 11.8(6) ?
C24 C1 C2 C4 7_676 . . . -153.9(4) ?
C2 C1 C3 C5 . . . . -12.0(6) ?
C24 C1 C3 C5 7_676 . . . 154.3(4) ?
C1 C2 C4 C6 . . . . -1.4(6) ?
C1 C3 C5 C6 . . . . 1.8(7) ?
C3 C5 C6 C4 . . . . 8.8(6) ?
C3 C5 C6 C7 . . . . -155.5(4) ?
C2 C4 C6 C5 . . . . -9.0(6) ?
C2 C4 C6 C7 . . . . 154.7(4) ?
C5 C6 C7 C8 . . . . 136.0(4) ?
C4 C6 C7 C8 . . . . -27.3(5) ?
C5 C6 C7 C9 . . . . -26.5(5) ?
C4 C6 C7 C9 . . . . 170.1(4) ?
C9 C7 C8 C10 . . . . 11.8(5) ?
C6 C7 C8 C10 . . . . -151.4(4) ?
C8 C7 C9 C11 . . . . -11.4(6) ?
C6 C7 C9 C11 . . . . 151.6(4) ?
C7 C8 C10 C12 . . . . 0.6(6) ?
C7 C9 C11 C12 . . . . -1.3(7) ?
C8 C10 C12 C11 . . . . -13.1(6) ?
C8 C10 C12 C13 . . . . 151.9(4) ?
C9 C11 C12 C10 . . . . 13.4(6) ?
C9 C11 C12 C13 . . . . -150.7(4) ?
C10 C12 C13 C14 . . . . 32.1(6) ?
C11 C12 C13 C14 . . . . -164.1(5) ?
C10 C12 C13 C15 . . . . -133.6(5) ?
C11 C12 C13 C15 . . . . 30.2(6) ?
C15 C13 C14 C16 . . . . 10.1(7) ?
C12 C13 C14 C16 . . . . -155.8(5) ?
C14 C13 C15 C17 . . . . -10.6(7) ?
C12 C13 C15 C17 . . . . 156.3(4) ?
C13 C14 C16 C18 . . . . 1.1(8) ?
C13 C15 C17 C18 . . . . -0.3(7) ?
C15 C17 C18 C16 . . . . 11.5(6) ?
C15 C17 C18 C19 . . . . -154.1(4) ?
C14 C16 C18 C17 . . . . -12.1(7) ?
C14 C16 C18 C19 . . . . 153.3(5) ?
C17 C18 C19 C20 . . . . 141.3(4) ?
C16 C18 C19 C20 . . . . -23.7(6) ?
C17 C18 C19 C21 . . . . -21.7(6) ?
C16 C18 C19 C21 . . . . 173.3(4) ?
C21 C19 C20 C22 . . . . 11.9(7) ?
C18 C19 C20 C22 . . . . -152.2(5) ?
C20 C19 C21 C23 . . . . -12.8(6) ?
C18 C19 C21 C23 . . . . 151.0(5) ?
C19 C20 C22 C24 . . . . 1.1(7) ?
C19 C21 C23 C24 . . . . 0.9(7) ?
C21 C23 C24 C22 . . . . 12.2(6) ?
C21 C23 C24 C1 . . . 7_676 -154.0(4) ?
C20 C22 C24 C23 . . . . -13.2(6) ?
C20 C22 C24 C1 . . . 7_676 153.1(4) ?
C27 C25 C26 C28 . . . . 12.6(7) ?
C48 C25 C26 C28 5_665 . . . -152.4(5) ?
C26 C25 C27 C29 . . . . -12.1(8) ?
C48 C25 C27 C29 5_665 . . . 153.1(6) ?
C25 C26 C28 C30 . . . . -1.3(8) ?
C25 C27 C29 C30 . . . . 0.5(9) ?
C26 C28 C30 C29 . . . . -10.4(8) ?
C26 C28 C30 C31 . . . . 154.0(5) ?
C27 C29 C30 C28 . . . . 10.9(9) ?
C27 C29 C30 C31 . . . . -154.3(6) ?
C28 C30 C31 C33 . . . . 178.1(8) ?
C29 C30 C31 C33 . . . . -17.0(9) ?
C28 C30 C31 C32 . . . . -14.7(8) ?
C29 C30 C31 C32 . . . . 150.3(6) ?
C33 C31 C32 C34 . . . . 9.8(13) ?
C30 C31 C32 C34 . . . . -157.5(7) ?
C32 C31 C33 C35 . . . . -14.8(14) ?
C30 C31 C33 C35 . . . . 151.4(8) ?
C31 C32 C34 C36 . . . . 4.8(13) ?
C31 C33 C35 C36 . . . . 5.5(14) ?
C32 C34 C36 C35 . . . . -13.9(13) ?
C32 C34 C36 C37 . . . . 151.2(8) ?
C33 C35 C36 C34 . . . . 9.0(12) ?
C33 C35 C36 C37 . . . . -155.9(7) ?
C34 C36 C37 C38 . . . . -4.3(9) ?
C35 C36 C37 C38 . . . . 161.3(6) ?
C34 C36 C37 C39 . . . . -171.5(8) ?
C35 C36 C37 C39 . . . . -6.0(9) ?
C39 C37 C38 C40 . . . . 15.7(9) ?
C36 C37 C38 C40 . . . . -152.1(6) ?
C38 C37 C39 C41 . . . . -16.7(11) ?
C36 C37 C39 C41 . . . . 150.7(8) ?
C37 C38 C40 C42 . . . . 0.2(9) ?
C37 C39 C41 C42 . . . . 1.3(14) ?
C39 C41 C42 C40 . . . . 15.1(12) ?
C39 C41 C42 C43 . . . . -153.5(8) ?
C38 C40 C42 C41 . . . . -15.8(9) ?
C38 C40 C42 C43 . . . . 153.5(6) ?
C41 C42 C43 C44 . . . . -168.9(7) ?
C40 C42 C43 C44 . . . . 22.2(9) ?
C41 C42 C43 C45 . . . . 26.7(9) ?
C40 C42 C43 C45 . . . . -142.1(6) ?
C45 C43 C44 C46 . . . . 7.4(10) ?
C42 C43 C44 C46 . . . . -156.4(6) ?
C44 C43 C45 C47 . . . . -7.0(9) ?
C42 C43 C45 C47 . . . . 157.7(5) ?
C43 C44 C46 C48 . . . . 0.1(10) ?
C43 C45 C47 C48 . . . . -0.9(9) ?
C45 C47 C48 C46 . . . . 8.5(9) ?
C45 C47 C48 C25 . . . 5_665 -155.6(5) ?
C44 C46 C48 C47 . . . . -8.0(9) ?
C44 C46 C48 C25 . . . 5_665 155.6(6) ?
C5_1 C1_1 C2_1 C3_1 . . . . 0.3(12) ?
Co2 C1_1 C2_1 C3_1 . . . . -60.8(7) ?
C5_1 C1_1 C2_1 Co2 . . . . 61.1(9) ?
C1_1 C2_1 C3_1 C4_1 . . . . 0.7(13) ?
Co2 C2_1 C3_1 C4_1 . . . . -59.7(8) ?
C1_1 C2_1 C3_1 Co2 . . . . 60.5(7) ?
C2_1 C3_1 C4_1 C5_1 . . . . -1.5(15) ?
Co2 C3_1 C4_1 C5_1 . . . . -61.2(10) ?
C2_1 C3_1 C4_1 Co2 . . . . 59.7(8) ?
C3_1 C4_1 C5_1 C1_1 . . . . 1.7(16) ?
Co2 C4_1 C5_1 C1_1 . . . . -59.7(10) ?
C3_1 C4_1 C5_1 Co2 . . . . 61.3(9) ?
C2_1 C1_1 C5_1 C4_1 . . . . -1.2(15) ?
Co2 C1_1 C5_1 C4_1 . . . . 60.2(10) ?
C2_1 C1_1 C5_1 Co2 . . . . -61.4(8) ?
C5_2 C1_2 C2_2 C3_2 . . . . -2.8(14) ?
Co1 C1_2 C2_2 C3_2 . . . . -60.6(9) ?
C5_2 C1_2 C2_2 Co1 . . . . 57.8(8) ?
C1_2 C2_2 C3_2 C4_2 . . . . 1.9(15) ?
Co1 C2_2 C3_2 C4_2 . . . . -58.9(10) ?
C1_2 C2_2 C3_2 Co1 . . . . 60.7(9) ?
C2_2 C3_2 C4_2 C5_2 . . . . -0.2(16) ?
Co1 C3_2 C4_2 C5_2 . . . . -60.1(9) ?
C2_2 C3_2 C4_2 Co1 . . . . 59.9(10) ?
C2_2 C1_2 C5_2 C4_2 . . . . 2.6(14) ?
Co1 C1_2 C5_2 C4_2 . . . . 62.2(8) ?
C2_2 C1_2 C5_2 Co1 . . . . -59.6(8) ?
C3_2 C4_2 C5_2 C1_2 . . . . -1.4(15) ?
Co1 C4_2 C5_2 C1_2 . . . . -63.4(8) ?
C3_2 C4_2 C5_2 Co1 . . . . 62.0(10) ?



