# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Gross100
_database_code_depnum_ccdc_archive 'CCDC 1580471'
loop_
_audit_author_name
_audit_author_address
'Fridman Natalia'
;Technion
Israel
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross100 (Sudhakar)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H14 Co F27 N6, C H2 Cl2'
_chemical_formula_sum            'C52 H16 Cl2 Co F27 N6'
_chemical_formula_weight         1367.54

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.157(3)
_cell_length_b                   22.569(11)
_cell_length_c                   25.638(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.249(4)
_cell_angle_gamma                90
_cell_volume                     9925(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8084
_cell_measurement_theta_min      1.491
_cell_measurement_theta_max      24.357

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             5392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            8084
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         24.357
_diffrn_reflns_theta_full        24.357
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8084
_reflns_number_gt                6972
_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       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.1'
_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)+(0.0731P)²+82.2599P] 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         8084
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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 0.70526(4) 0.05841(3) 0.16165(2) 0.0253(2) Uani 1 1 d . . . . .
F1 F 0.7165(2) -0.06247(17) 0.35448(13) 0.0526(10) Uani 1 1 d . . . . .
F2 F 0.7963(2) -0.10087(18) 0.43883(14) 0.0628(11) Uani 1 1 d . . . . .
F3 F 0.9486(2) -0.07234(17) 0.45282(13) 0.0595(11) Uani 1 1 d . . . . .
F4 F 1.0201(2) -0.0033(2) 0.38160(16) 0.0696(12) Uani 1 1 d . . . . .
F5 F 0.9392(2) 0.0380(2) 0.29805(15) 0.0631(11) Uani 1 1 d . . . . .
F6 F 0.7467(2) -0.18043(15) 0.10023(13) 0.0466(9) Uani 1 1 d . . . . .
F7 F 0.8170(2) -0.25743(15) 0.03538(14) 0.0571(10) Uani 1 1 d . . . . .
F8 F 0.9148(3) -0.21724(18) -0.03819(14) 0.0624(11) Uani 1 1 d . . . . .
F9 F 0.9454(2) -0.09978(18) -0.04561(13) 0.0548(10) Uani 1 1 d . . . . .
F10 F 0.8778(2) -0.02333(15) 0.01854(13) 0.0457(9) Uani 1 1 d . . . . .
F11 F 0.7112(2) 0.18551(18) -0.00968(15) 0.0613(11) Uani 1 1 d . . . . .
F12 F 0.6659(4) 0.2219(2) -0.10555(16) 0.0902(16) Uani 1 1 d . . . . .
F13 F 0.5164(4) 0.2055(2) -0.13805(17) 0.105(2) Uani 1 1 d . . . . .
F14 F 0.4141(3) 0.1504(2) -0.0754(2) 0.0991(18) Uani 1 1 d . . . . .
F15 F 0.4613(2) 0.1108(2) 0.01981(19) 0.0713(12) Uani 1 1 d . . . . .
F16 F 0.5005(2) 0.23757(16) 0.05746(13) 0.0521(10) Uani 1 1 d . . . . .
F17 F 0.6102(3) 0.27884(17) 0.04502(14) 0.0613(11) Uani 1 1 d . . . . .
F18 F 0.5389(3) 0.30685(16) 0.10750(14) 0.0612(11) Uani 1 1 d . . . . .
F19 F 0.5614(2) 0.30589(14) 0.21207(13) 0.0461(9) Uani 1 1 d . . . . .
F20 F 0.6633(2) 0.32171(15) 0.16763(14) 0.0537(10) Uani 1 1 d . . . . .
F21 F 0.6732(2) 0.27669(15) 0.24089(13) 0.0465(9) Uani 1 1 d . . . . .
F22 F 0.5638(2) 0.21327(15) 0.28534(12) 0.0425(8) Uani 1 1 d . . . . .
F23 F 0.6515(2) 0.24023(15) 0.34147(13) 0.0499(9) Uani 1 1 d . . . . .
F24 F 0.5784(2) 0.16488(16) 0.35621(13) 0.0523(10) Uani 1 1 d . . . . .
F25 F 0.6971(3) 0.0557(2) 0.39594(14) 0.0774(14) Uani 1 1 d . . . . .
F26 F 0.7150(3) 0.14963(19) 0.39939(14) 0.0784(15) Uani 1 1 d . . . . .
F27 F 0.8097(3) 0.09261(19) 0.38343(14) 0.0699(13) Uani 1 1 d . . . . .
N1 N 0.7641(3) -0.00940(19) 0.18147(15) 0.0272(10) Uani 1 1 d . . . . .
N2 N 0.6907(3) 0.03454(19) 0.09166(16) 0.0294(10) Uani 1 1 d . . . . .
N3 N 0.6511(2) 0.12971(19) 0.14925(15) 0.0265(10) Uani 1 1 d . . . . .
N4 N 0.7112(3) 0.08872(19) 0.22998(15) 0.0272(10) Uani 1 1 d . . . . .
N5 N 0.6043(3) 0.0172(2) 0.17646(15) 0.0302(10) Uani 1 1 d . . . . .
N6 N 0.8036(3) 0.09863(18) 0.14402(16) 0.0290(10) Uani 1 1 d . . . . .
C1 C 0.7825(3) 0.0123(2) 0.27587(18) 0.0284(12) Uani 1 1 d . . . . .
C2 C 0.7947(3) -0.0212(2) 0.23106(19) 0.0293(12) Uani 1 1 d . . . . .
C3 C 0.8434(3) -0.0728(2) 0.22777(19) 0.0339(13) Uani 1 1 d . . . . .
H3 H 0.871167 -0.090935 0.255952 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8427(3) -0.0908(2) 0.1777(2) 0.0335(13) Uani 1 1 d . . . . .
H4 H 0.870326 -0.123677 0.164143 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7921(3) -0.0511(2) 0.1483(2) 0.0279(11) Uani 1 1 d . . . . .
C6 C 0.7716(3) -0.0549(2) 0.09537(19) 0.0310(12) Uani 1 1 d . . . . .
C7 C 0.7204(3) -0.0154(2) 0.06990(19) 0.0308(12) Uani 1 1 d . . . . .
C8 C 0.6921(4) -0.0193(3) 0.0164(2) 0.0370(14) Uani 1 1 d . . . . .
H8 H 0.702614 -0.050278 -0.007528 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6487(4) 0.0286(3) 0.0068(2) 0.0373(14) Uani 1 1 d . . . . .
H9 H 0.622871 0.037634 -0.025382 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6472(3) 0.0644(2) 0.05337(19) 0.0301(12) Uani 1 1 d . . . . .
C11 C 0.6171(3) 0.1209(2) 0.05792(19) 0.0304(12) Uani 1 1 d . . . . .
C12 C 0.6213(3) 0.1554(2) 0.10463(19) 0.0283(12) Uani 1 1 d . . . . .
C13 C 0.6014(3) 0.2145(2) 0.1171(2) 0.0309(12) Uani 1 1 d . . . . .
C14 C 0.6208(3) 0.2233(2) 0.17024(19) 0.0287(12) Uani 1 1 d . . . . .
C15 C 0.6482(3) 0.1686(2) 0.18958(19) 0.0277(12) Uani 1 1 d . . . . .
C16 C 0.6747(3) 0.1414(2) 0.23812(18) 0.0265(11) Uani 1 1 d . . . . .
C17 C 0.6723(3) 0.1517(2) 0.2924(2) 0.0295(12) Uani 1 1 d . . . . .
C18 C 0.7153(3) 0.1057(2) 0.31645(19) 0.0298(12) Uani 1 1 d . . . . .
C19 C 0.7385(3) 0.0658(2) 0.27668(19) 0.0260(11) Uani 1 1 d . . . . .
C20 C 0.8252(3) -0.0099(2) 0.32418(19) 0.0302(12) Uani 1 1 d . . . . .
C21 C 0.7913(3) -0.0461(3) 0.3606(2) 0.0356(13) Uani 1 1 d . . . . .
C22 C 0.8317(4) -0.0665(3) 0.4043(2) 0.0387(14) Uani 1 1 d . . . . .
C23 C 0.9087(4) -0.0521(3) 0.4113(2) 0.0410(15) Uani 1 1 d . . . . .
C24 C 0.9446(4) -0.0174(3) 0.3752(2) 0.0441(15) Uani 1 1 d . . . . .
C25 C 0.9029(4) 0.0027(3) 0.3324(2) 0.0388(14) Uani 1 1 d . . . . .
C26 C 0.8101(3) -0.0997(2) 0.06195(19) 0.0312(13) Uani 1 1 d . . . . .
C27 C 0.7964(3) -0.1597(3) 0.0650(2) 0.0342(13) Uani 1 1 d . . . . .
C28 C 0.8317(4) -0.1999(2) 0.0316(2) 0.0397(14) Uani 1 1 d . . . . .
C29 C 0.8810(4) -0.1789(3) -0.0057(2) 0.0413(15) Uani 1 1 d . . . . .
C30 C 0.8960(3) -0.1202(3) -0.0095(2) 0.0391(14) Uani 1 1 d . . . . .
C31 C 0.8621(3) -0.0810(2) 0.0237(2) 0.0330(13) Uani 1 1 d . . . . .
C32 C 0.5866(4) 0.1460(3) 0.0076(2) 0.0395(15) Uani 1 1 d . . . . .
C33 C 0.6384(4) 0.1753(3) -0.0257(2) 0.0463(16) Uani 1 1 d . . . . .
C34 C 0.6146(6) 0.1950(3) -0.0744(3) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.5406(6) 0.1866(3) -0.0901(3) 0.070(2) Uani 1 1 d . . . . .
C36 C 0.4869(5) 0.1590(3) -0.0599(3) 0.062(2) Uani 1 1 d . . . . .
C37 C 0.5125(4) 0.1388(3) -0.0100(3) 0.0516(17) Uani 1 1 d . . . . .
C38 C 0.5640(4) 0.2589(2) 0.0826(2) 0.0392(14) Uani 1 1 d . . . . .
C39 C 0.6279(4) 0.2810(3) 0.1975(2) 0.0369(14) Uani 1 1 d . . . . .
C40 C 0.6187(3) 0.1930(3) 0.3188(2) 0.0370(14) Uani 1 1 d . . . . .
C41 C 0.7337(4) 0.1010(3) 0.3736(2) 0.0507(18) Uani 1 1 d . . . . .
C42 C 0.5996(4) -0.0414(3) 0.1773(3) 0.0514(17) Uani 1 1 d . . . . .
H42 H 0.646393 -0.063560 0.174997 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5305(5) -0.0718(3) 0.1815(3) 0.065(2) Uani 1 1 d . . . . .
H43 H 0.530687 -0.113859 0.182116 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4624(4) -0.0420(4) 0.1847(3) 0.0581(19) Uani 1 1 d . . . . .
H44 H 0.413832 -0.062052 0.186479 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4669(5) 0.0184(4) 0.1851(4) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.420770 0.041303 0.188259 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5372(4) 0.0463(3) 0.1810(4) 0.071(2) Uani 1 1 d . . . . .
H46 H 0.538336 0.088371 0.181461 0.086 Uiso 1 1 calc R U . . .
C47 C 0.8608(4) 0.1057(3) 0.1797(2) 0.0401(14) Uani 1 1 d . . . . .
H47 H 0.853374 0.090595 0.213792 0.048 Uiso 1 1 calc R U . . .
C48 C 0.9298(4) 0.1338(3) 0.1693(2) 0.0488(16) Uani 1 1 d . . . . .
H48 H 0.968322 0.138603 0.196214 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9430(4) 0.1549(3) 0.1200(3) 0.0486(16) Uani 1 1 d . . . . .
H49 H 0.990545 0.174114 0.111900 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8849(4) 0.1473(3) 0.0828(2) 0.0514(17) Uani 1 1 d . . . . .
H50 H 0.892001 0.161228 0.048266 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8165(4) 0.1194(3) 0.0956(2) 0.0425(15) Uani 1 1 d . . . . .
H51 H 0.776993 0.114575 0.069366 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8641(3) 0.3125(3) 0.24362(18) 0.237(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8774(2) 0.2031(2) 0.3020(2) 0.1593(16) Uani 1 1 d . . . . .
C52 C 0.8399(8) 0.2730(11) 0.2983(7) 0.220(12) Uani 1 1 d . . . . .
H52A H 0.857996 0.295479 0.329430 0.264 Uiso 1 1 calc R U . . .
H52B H 0.782407 0.270339 0.299508 0.264 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.881(4) . ?
Co1 N3 1.882(4) . ?
Co1 N2 1.885(4) . ?
Co1 N1 1.897(4) . ?
Co1 N6 1.977(5) . ?
Co1 N5 2.010(5) . ?
F1 C21 1.341(7) . ?
F2 C22 1.332(7) . ?
F3 C23 1.332(6) . ?
F4 C24 1.340(7) . ?
F5 C25 1.348(7) . ?
F6 C27 1.341(6) . ?
F7 C28 1.328(7) . ?
F8 C29 1.342(7) . ?
F9 C30 1.350(7) . ?
F10 C31 1.336(7) . ?
F11 C33 1.327(8) . ?
F12 C34 1.345(9) . ?
F13 C35 1.358(8) . ?
F14 C36 1.318(9) . ?
F15 C37 1.335(8) . ?
F16 C38 1.343(7) . ?
F17 C38 1.339(7) . ?
F18 C38 1.333(7) . ?
F19 C39 1.333(7) . ?
F20 C39 1.348(7) . ?
F21 C39 1.347(6) . ?
F22 C40 1.341(6) . ?
F23 C40 1.333(7) . ?
F24 C40 1.351(7) . ?
F25 C41 1.336(9) . ?
F26 C41 1.324(7) . ?
F27 C41 1.336(8) . ?
N1 C5 1.363(7) . ?
N1 C2 1.391(6) . ?
N2 C7 1.361(7) . ?
N2 C10 1.394(6) . ?
N3 C15 1.358(6) . ?
N3 C12 1.371(6) . ?
N4 C16 1.362(7) . ?
N4 C19 1.377(6) . ?
N5 C42 1.324(8) . ?
N5 C46 1.332(8) . ?
N6 C47 1.336(7) . ?
N6 C51 1.350(7) . ?
C1 C2 1.396(7) . ?
C1 C19 1.424(7) . ?
C1 C20 1.511(7) . ?
C2 C3 1.435(8) . ?
C3 C4 1.347(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.448(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C6 C7 1.403(7) . ?
C6 C26 1.489(7) . ?
C7 C8 1.448(7) . ?
C8 C9 1.332(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.442(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(8) . ?
C11 C12 1.429(7) . ?
C11 C32 1.493(7) . ?
C12 C13 1.416(8) . ?
C13 C14 1.409(7) . ?
C13 C38 1.476(8) . ?
C14 C15 1.407(7) . ?
C14 C39 1.482(8) . ?
C15 C16 1.452(7) . ?
C16 C17 1.413(7) . ?
C17 C18 1.408(7) . ?
C17 C40 1.482(8) . ?
C18 C19 1.424(7) . ?
C18 C41 1.496(8) . ?
C20 C25 1.374(8) . ?
C20 C21 1.379(8) . ?
C21 C22 1.384(8) . ?
C22 C23 1.370(9) . ?
C23 C24 1.370(9) . ?
C24 C25 1.375(8) . ?
C26 C27 1.377(8) . ?
C26 C31 1.404(8) . ?
C27 C28 1.394(8) . ?
C28 C29 1.375(9) . ?
C29 C30 1.354(9) . ?
C30 C31 1.367(8) . ?
C32 C37 1.350(9) . ?
C32 C33 1.409(9) . ?
C33 C34 1.381(9) . ?
C34 C35 1.337(12) . ?
C35 C36 1.367(12) . ?
C36 C37 1.418(10) . ?
C42 C43 1.375(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.374(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.378(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
Cl1 C52 1.72(2) . ?
Cl2 C52 1.71(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N3 82.14(18) . . ?
N4 Co1 N2 173.59(19) . . ?
N3 Co1 N2 91.65(18) . . ?
N4 Co1 N1 91.49(18) . . ?
N3 Co1 N1 173.36(17) . . ?
N2 Co1 N1 94.77(18) . . ?
N4 Co1 N6 90.95(18) . . ?
N3 Co1 N6 89.41(18) . . ?
N2 Co1 N6 90.55(18) . . ?
N1 Co1 N6 88.82(19) . . ?
N4 Co1 N5 91.28(18) . . ?
N3 Co1 N5 90.19(19) . . ?
N2 Co1 N5 87.16(18) . . ?
N1 Co1 N5 91.84(19) . . ?
N6 Co1 N5 177.66(17) . . ?
C5 N1 C2 107.9(4) . . ?
C5 N1 Co1 125.6(3) . . ?
C2 N1 Co1 126.0(3) . . ?
C7 N2 C10 108.1(4) . . ?
C7 N2 Co1 125.7(3) . . ?
C10 N2 Co1 126.2(3) . . ?
C15 N3 C12 110.1(4) . . ?
C15 N3 Co1 116.7(3) . . ?
C12 N3 Co1 132.5(3) . . ?
C16 N4 C19 110.1(4) . . ?
C16 N4 Co1 116.4(3) . . ?
C19 N4 Co1 133.1(4) . . ?
C42 N5 C46 115.9(6) . . ?
C42 N5 Co1 121.2(4) . . ?
C46 N5 Co1 122.5(4) . . ?
C47 N6 C51 117.1(5) . . ?
C47 N6 Co1 121.1(4) . . ?
C51 N6 Co1 121.8(4) . . ?
C2 C1 C19 124.1(4) . . ?
C2 C1 C20 114.5(5) . . ?
C19 C1 C20 121.2(4) . . ?
N1 C2 C1 126.0(5) . . ?
N1 C2 C3 108.1(4) . . ?
C1 C2 C3 125.9(4) . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N1 C5 C6 124.3(5) . . ?
N1 C5 C4 108.5(4) . . ?
C6 C5 C4 127.1(5) . . ?
C5 C6 C7 123.7(5) . . ?
C5 C6 C26 119.7(5) . . ?
C7 C6 C26 116.4(4) . . ?
N2 C7 C6 124.9(5) . . ?
N2 C7 C8 108.5(4) . . ?
C6 C7 C8 126.6(5) . . ?
C9 C8 C7 107.4(5) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C8 C9 C10 108.8(5) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
C11 C10 N2 125.6(5) . . ?
C11 C10 C9 126.9(5) . . ?
N2 C10 C9 107.1(4) . . ?
C10 C11 C12 124.2(5) . . ?
C10 C11 C32 113.7(4) . . ?
C12 C11 C32 121.8(5) . . ?
N3 C12 C13 107.2(4) . . ?
N3 C12 C11 118.7(5) . . ?
C13 C12 C11 134.1(5) . . ?
C14 C13 C12 107.4(4) . . ?
C14 C13 C38 125.1(5) . . ?
C12 C13 C38 127.4(5) . . ?
C15 C14 C13 106.7(5) . . ?
C15 C14 C39 125.6(5) . . ?
C13 C14 C39 126.5(5) . . ?
N3 C15 C14 108.4(4) . . ?
N3 C15 C16 111.3(4) . . ?
C14 C15 C16 140.2(5) . . ?
N4 C16 C17 108.5(4) . . ?
N4 C16 C15 112.0(4) . . ?
C17 C16 C15 139.5(5) . . ?
C18 C17 C16 106.4(5) . . ?
C18 C17 C40 126.0(5) . . ?
C16 C17 C40 125.8(5) . . ?
C17 C18 C19 107.8(4) . . ?
C17 C18 C41 125.3(5) . . ?
C19 C18 C41 126.9(5) . . ?
N4 C19 C18 106.9(4) . . ?
N4 C19 C1 118.4(4) . . ?
C18 C19 C1 134.7(4) . . ?
C25 C20 C21 116.3(5) . . ?
C25 C20 C1 120.5(5) . . ?
C21 C20 C1 123.2(5) . . ?
F1 C21 C20 120.1(5) . . ?
F1 C21 C22 117.6(5) . . ?
C20 C21 C22 122.3(5) . . ?
F2 C22 C23 120.1(5) . . ?
F2 C22 C21 120.3(6) . . ?
C23 C22 C21 119.5(5) . . ?
F3 C23 C22 120.0(6) . . ?
F3 C23 C24 120.4(6) . . ?
C22 C23 C24 119.5(5) . . ?
F4 C24 C23 120.0(5) . . ?
F4 C24 C25 120.3(6) . . ?
C23 C24 C25 119.7(6) . . ?
F5 C25 C20 118.9(5) . . ?
F5 C25 C24 118.4(5) . . ?
C20 C25 C24 122.7(6) . . ?
C27 C26 C31 116.5(5) . . ?
C27 C26 C6 123.8(5) . . ?
C31 C26 C6 119.6(5) . . ?
F6 C27 C26 119.6(5) . . ?
F6 C27 C28 118.5(5) . . ?
C26 C27 C28 121.9(5) . . ?
F7 C28 C29 120.5(5) . . ?
F7 C28 C27 120.4(6) . . ?
C29 C28 C27 119.0(5) . . ?
F8 C29 C30 120.0(6) . . ?
F8 C29 C28 119.5(6) . . ?
C30 C29 C28 120.5(5) . . ?
F9 C30 C29 120.4(5) . . ?
F9 C30 C31 119.3(6) . . ?
C29 C30 C31 120.3(6) . . ?
F10 C31 C30 118.6(5) . . ?
F10 C31 C26 119.7(5) . . ?
C30 C31 C26 121.7(5) . . ?
C37 C32 C33 117.1(6) . . ?
C37 C32 C11 123.5(6) . . ?
C33 C32 C11 119.2(5) . . ?
F11 C33 C34 118.8(7) . . ?
F11 C33 C32 119.7(5) . . ?
C34 C33 C32 121.5(7) . . ?
C35 C34 F12 121.0(7) . . ?
C35 C34 C33 119.1(8) . . ?
F12 C34 C33 119.9(8) . . ?
C34 C35 F13 119.8(9) . . ?
C34 C35 C36 122.8(7) . . ?
F13 C35 C36 117.4(8) . . ?
F14 C36 C35 122.8(7) . . ?
F14 C36 C37 120.0(8) . . ?
C35 C36 C37 117.3(7) . . ?
F15 C37 C32 119.5(6) . . ?
F15 C37 C36 118.2(7) . . ?
C32 C37 C36 122.2(7) . . ?
F18 C38 F17 106.0(5) . . ?
F18 C38 F16 104.7(5) . . ?
F17 C38 F16 105.2(5) . . ?
F18 C38 C13 113.9(5) . . ?
F17 C38 C13 113.8(5) . . ?
F16 C38 C13 112.5(5) . . ?
F19 C39 F21 106.3(4) . . ?
F19 C39 F20 105.8(5) . . ?
F21 C39 F20 105.0(5) . . ?
F19 C39 C14 116.1(5) . . ?
F21 C39 C14 111.4(5) . . ?
F20 C39 C14 111.4(5) . . ?
F23 C40 F22 106.8(5) . . ?
F23 C40 F24 106.5(4) . . ?
F22 C40 F24 104.6(5) . . ?
F23 C40 C17 116.2(5) . . ?
F22 C40 C17 110.9(4) . . ?
F24 C40 C17 111.1(5) . . ?
F26 C41 F25 107.4(6) . . ?
F26 C41 F27 105.7(6) . . ?
F25 C41 F27 106.1(5) . . ?
F26 C41 C18 112.4(5) . . ?
F25 C41 C18 112.5(6) . . ?
F27 C41 C18 112.3(6) . . ?
N5 C42 C43 123.6(6) . . ?
N5 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 116.6(7) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
C44 C45 C46 120.6(8) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
N5 C46 C45 123.1(7) . . ?
N5 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
N6 C47 C48 123.1(5) . . ?
N6 C47 H47 118.4 . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C49 119.8(6) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 117.6(6) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C49 C50 C51 120.1(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
N6 C51 C50 122.3(6) . . ?
N6 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
Cl2 C52 Cl1 115.3(9) . . ?
Cl2 C52 H52A 108.4 . . ?
Cl1 C52 H52A 108.4 . . ?
Cl2 C52 H52B 108.4 . . ?
Cl1 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Gross107
_database_code_depnum_ccdc_archive 'CCDC 1580473'
loop_
_audit_author_name
_audit_author_address
'Fridman Natalia'
;Technion
Israel
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross107 (Sudhakar)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H16 Co F21 N6, C6 H14'
_chemical_formula_sum            'C55 H30 Co F21 N6'
_chemical_formula_weight         1232.78

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.295(4)
_cell_length_b                   15.8010(19)
_cell_length_c                   26.668(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.051(6)
_cell_angle_gamma                90
_cell_volume                     5105.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7499
_cell_measurement_theta_min      1.572
_cell_measurement_theta_max      23.487

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.459
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            7499
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         23.487
_diffrn_reflns_theta_full        23.487
_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             7499
_reflns_number_gt                5191
_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       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.1'
_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)+(0.1143P)²+7.0817P] 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         7499
_refine_ls_number_parameters     720
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_THETM01_Gross107            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak diffracted crystal
;
_vrf_PLAT260_Gross107            
;
PROBLEM: Large Average Ueq of Residue Including       C51      0.408 Check 
RESPONSE: PArtly disordered n-Hexane solvent
;
# end Validation Reply Form

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 0.52235(6) 0.26419(4) 0.19110(3) 0.0297(2) Uani 1 1 d . . . . .
F1 F 0.4163(4) 0.0416(3) 0.01847(19) 0.0908(15) Uani 1 1 d . . . . .
F2 F 0.3112(5) -0.0190(4) -0.0929(2) 0.131(2) Uani 1 1 d . . . . .
F3 F 0.1832(4) 0.0859(4) -0.18525(18) 0.115(2) Uani 1 1 d . . . . .
F4 F 0.1603(6) 0.2484(4) -0.1655(2) 0.133(2) Uani 1 1 d . . . . .
F5 F 0.2623(5) 0.3086(3) -0.05403(19) 0.1024(17) Uani 1 1 d . . . . .
F6 F 0.2488(3) 0.0658(2) 0.2284(2) 0.0745(12) Uani 1 1 d . . . . .
F7 F 0.0682(4) 0.0428(3) 0.2349(2) 0.0919(15) Uani 1 1 d . . . . .
F8 F -0.0749(3) 0.1712(3) 0.20996(19) 0.0798(13) Uani 1 1 d . . . . .
F9 F -0.0372(3) 0.3244(3) 0.1783(2) 0.0804(13) Uani 1 1 d . . . . .
F10 F 0.1420(3) 0.3483(2) 0.17126(19) 0.0651(11) Uani 1 1 d . . . . .
F11 F 0.7013(3) 0.4782(2) 0.38801(16) 0.0710(12) Uani 1 1 d . . . . .
F12 F 0.8212(4) 0.5039(3) 0.50685(17) 0.0921(16) Uani 1 1 d . . . . .
F13 F 0.9326(3) 0.3749(3) 0.58063(15) 0.0759(12) Uani 1 1 d . . . . .
F14 F 0.9247(4) 0.2192(2) 0.53726(17) 0.0835(14) Uani 1 1 d . . . . .
F15 F 0.8061(4) 0.1923(2) 0.41908(16) 0.0735(13) Uani 1 1 d . . . . .
F16 F 0.9753(3) 0.3289(3) 0.41059(18) 0.0820(13) Uani 1 1 d . . . . .
F17 F 0.9118(3) 0.4542(3) 0.38664(18) 0.0793(13) Uani 1 1 d . . . . .
F18 F 1.0166(3) 0.4046(3) 0.35908(18) 0.0910(15) Uani 1 1 d . . . . .
F19 F 0.5639(4) 0.1561(3) -0.01532(18) 0.0801(13) Uani 1 1 d . . . . .
F20 F 0.6651(4) 0.2652(3) 0.00085(18) 0.0888(15) Uani 1 1 d . . . . .
F21 F 0.4889(4) 0.2771(3) -0.04384(17) 0.0728(12) Uani 1 1 d . . . . .
N1 N 0.3785(3) 0.2247(3) 0.13408(18) 0.0316(10) Uani 1 1 d . . . . .
N2 N 0.4978(3) 0.2690(3) 0.25431(19) 0.0301(10) Uani 1 1 d . . . . .
N3 N 0.6678(3) 0.3037(3) 0.24107(19) 0.0332(11) Uani 1 1 d . . . . .
N4 N 0.5632(4) 0.2635(3) 0.13483(19) 0.0339(11) Uani 1 1 d . . . . .
N5 N 0.5778(4) 0.1453(3) 0.21172(18) 0.0334(11) Uani 1 1 d . . . . .
N6 N 0.4710(4) 0.3843(3) 0.1688(2) 0.0471(10) Uani 1 1 d . . . . .
C1 C 0.4003(5) 0.2100(3) 0.0480(2) 0.0371(14) Uani 1 1 d . . . . .
C2 C 0.3383(5) 0.2063(3) 0.0751(2) 0.0339(13) Uani 1 1 d . . . . .
C3 C 0.2248(5) 0.1829(3) 0.0474(3) 0.0400(14) Uani 1 1 d . . . . .
H3 H 0.177226 0.167134 0.007180 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1971(5) 0.1870(4) 0.0884(2) 0.0423(15) Uani 1 1 d . . . . .
H4 H 0.126529 0.175180 0.082102 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2939(4) 0.2125(3) 0.1434(2) 0.0349(13) Uani 1 1 d . . . . .
C6 C 0.3036(4) 0.2227(3) 0.1982(2) 0.0324(13) Uani 1 1 d . . . . .
C7 C 0.4006(4) 0.2488(3) 0.2507(2) 0.0310(12) Uani 1 1 d . . . . .
C8 C 0.4159(5) 0.2584(3) 0.3079(2) 0.0353(13) Uani 1 1 d . . . . .
H8 H 0.362353 0.248371 0.318010 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5214(4) 0.2846(3) 0.3450(2) 0.0341(13) Uani 1 1 d . . . . .
H9 H 0.554813 0.296183 0.385959 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5740(4) 0.2918(3) 0.3121(2) 0.0309(12) Uani 1 1 d . . . . .
C11 C 0.6833(4) 0.3180(3) 0.3343(2) 0.0337(13) Uani 1 1 d . . . . .
C12 C 0.7308(4) 0.3254(3) 0.2998(2) 0.0340(13) Uani 1 1 d . . . . .
C13 C 0.8375(5) 0.3504(4) 0.3112(3) 0.0433(15) Uani 1 1 d . . . . .
C14 C 0.8342(5) 0.3427(4) 0.2582(3) 0.0476(16) Uani 1 1 d . . . . .
H14 H 0.892291 0.355492 0.252056 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7291(5) 0.3125(4) 0.2158(2) 0.0391(14) Uani 1 1 d . . . . .
C16 C 0.6686(5) 0.2880(4) 0.1546(3) 0.0406(14) Uani 1 1 d . . . . .
C17 C 0.6868(5) 0.2811(4) 0.1080(3) 0.0494(16) Uani 1 1 d . . . . .
H17 H 0.752878 0.294650 0.109385 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5902(5) 0.2508(4) 0.0597(3) 0.0435(15) Uani 1 1 d . . . . .
C19 C 0.5110(5) 0.2392(3) 0.0772(2) 0.0352(13) Uani 1 1 d . . . . .
C20 C 0.3435(5) 0.1776(4) -0.0143(2) 0.0396(14) Uani 1 1 d . . . . .
C21 C 0.3534(6) 0.0948(4) -0.0266(3) 0.0573(18) Uani 1 1 d . . . . .
C22 C 0.3022(7) 0.0630(5) -0.0825(4) 0.079(2) Uani 1 1 d . . . . .
C23 C 0.2369(6) 0.1152(7) -0.1298(3) 0.076(2) Uani 1 1 d . . . . .
C24 C 0.2244(7) 0.1969(6) -0.1197(3) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.2765(6) 0.2270(5) -0.0624(3) 0.0584(18) Uani 1 1 d . . . . .
C26 C 0.2028(4) 0.2088(3) 0.2009(2) 0.0363(14) Uani 1 1 d . . . . .
C27 C 0.1800(5) 0.1313(4) 0.2164(3) 0.0475(16) Uani 1 1 d . . . . .
C28 C 0.0871(5) 0.1188(4) 0.2193(3) 0.0522(17) Uani 1 1 d . . . . .
C29 C 0.0152(5) 0.1835(5) 0.2072(3) 0.0514(17) Uani 1 1 d . . . . .
C30 C 0.0344(5) 0.2605(4) 0.1909(3) 0.0500(17) Uani 1 1 d . . . . .
C31 C 0.1267(5) 0.2720(4) 0.1877(3) 0.0416(14) Uani 1 1 d . . . . .
C32 C 0.7528(4) 0.3349(3) 0.4003(2) 0.0355(13) Uani 1 1 d . . . . .
C33 C 0.7561(5) 0.4131(4) 0.4240(2) 0.0431(15) Uani 1 1 d . . . . .
C34 C 0.8177(5) 0.4273(4) 0.4847(3) 0.0518(17) Uani 1 1 d . . . . .
C35 C 0.8741(5) 0.3618(4) 0.5217(2) 0.0486(16) Uani 1 1 d . . . . .
C36 C 0.8707(5) 0.2831(4) 0.5004(3) 0.0490(16) Uani 1 1 d . . . . .
C37 C 0.8094(5) 0.2705(4) 0.4398(3) 0.0449(15) Uani 1 1 d . . . . .
C38 C 0.5332(6) 0.0814(4) 0.1724(4) 0.071(2) Uani 1 1 d . . . . .
H38 H 0.470946 0.093439 0.134217 0.085 Uiso 1 1 calc R U . . .
C39 C 0.5728(7) -0.0008(4) 0.1843(4) 0.082(2) Uani 1 1 d . . . . .
H39 H 0.537385 -0.043385 0.154895 0.098 Uiso 1 1 calc R U . . .
C40 C 0.6585(6) -0.0198(4) 0.2359(3) 0.0605(19) Uani 1 1 d . . . . .
H40 H 0.686179 -0.076049 0.244018 0.073 Uiso 1 1 calc R U . . .
C41 C 0.7093(7) 0.0419(5) 0.2789(4) 0.089(3) Uani 1 1 d . . . . .
H41 H 0.772314 0.029177 0.316667 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6655(6) 0.1230(4) 0.2654(3) 0.072(2) Uani 1 1 d . . . . .
H42 H 0.698636 0.165163 0.295257 0.087 Uiso 1 1 calc R U . . .
C43 C 0.5216(6) 0.4475(4) 0.2075(4) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.576748 0.434248 0.247291 0.080 Uiso 1 1 calc R U . . .
C44 C 0.4965(6) 0.5310(4) 0.1916(4) 0.079(2) Uani 1 1 d . . . . .
H44 H 0.536234 0.574347 0.219752 0.095 Uiso 1 1 calc R U . . .
C45 C 0.4155(7) 0.5516(4) 0.1360(4) 0.073(2) Uani 1 1 d . . . . .
H45 H 0.395912 0.609129 0.125127 0.088 Uiso 1 1 calc R U . . .
C46 C 0.3628(8) 0.4891(5) 0.0961(4) 0.091(3) Uani 1 1 d . . . . .
H46 H 0.305530 0.501915 0.056679 0.110 Uiso 1 1 calc R U . . .
C47 C 0.3938(5) 0.4055(4) 0.1137(3) 0.0471(10) Uani 1 1 d . . . . .
H47 H 0.358446 0.361885 0.085116 0.057 Uiso 1 1 calc R U . . .
C57 C 0.5758(5) 0.2373(5) 0.0009(3) 0.0528(17) Uani 1 1 d . . . . .
C58 C 0.9338(5) 0.3838(5) 0.3667(3) 0.0601(19) Uani 1 1 d . . . . .
C48 C 1.4606(14) 0.0005(15) 0.4698(8) 0.300(11) Uani 1 1 d D . . . .
H48A H 1.477712 -0.049270 0.453483 0.359 Uiso 1 1 calc R U . . .
H48B H 1.478259 0.050791 0.454246 0.359 Uiso 1 1 calc R U . . .
C49 C 1.3374(14) 0.0008(13) 0.4401(6) 0.300(11) Uani 1 1 d D . . . .
H49A H 1.309754 -0.055511 0.442645 0.359 Uiso 1 1 calc R U . . .
H49B H 1.313148 0.043623 0.457913 0.359 Uiso 1 1 calc R U . . .
C50 C 1.298(2) 0.0228(10) 0.3772(7) 0.300(11) Uani 1 1 d D . . . .
H50A H 1.289956 0.084318 0.372031 0.449 Uiso 1 1 calc R U . . .
H50B H 1.227097 -0.004562 0.350646 0.449 Uiso 1 1 calc R U . . .
H50C H 1.352433 0.003089 0.367915 0.449 Uiso 1 1 calc R U . . .
C51 C 0.9843(15) 0.010(2) 0.4656(10) 0.408(14) Uani 1 1 d D . . . .
H51A H 0.964453 -0.045245 0.444699 0.489 Uiso 1 1 calc R U . . .
H51B H 0.916143 0.044336 0.446483 0.489 Uiso 1 1 calc R U . . .
C52 C 1.0623(16) 0.052(2) 0.4520(8) 0.408(14) Uani 1 1 d D . . . .
H52A H 1.121597 0.011348 0.460731 0.489 Uiso 1 1 calc R U . . .
H52B H 1.097187 0.100191 0.479759 0.489 Uiso 1 1 calc R U . . .
C53 C 1.0165(17) 0.085(2) 0.3905(8) 0.408(14) Uani 1 1 d D . . . .
H53A H 1.053059 0.138597 0.392334 0.612 Uiso 1 1 calc R U . . .
H53B H 0.937020 0.094757 0.371451 0.612 Uiso 1 1 calc R U . . .
H53C H 1.029685 0.043717 0.367575 0.612 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 1.877(4) . ?
Co1 N3 1.883(4) . ?
Co1 N2 1.897(4) . ?
Co1 N1 1.900(4) . ?
Co1 N5 1.999(4) . ?
Co1 N6 2.007(5) . ?
F1 C21 1.345(8) . ?
F2 C22 1.345(9) . ?
F3 C23 1.336(8) . ?
F4 C24 1.343(9) . ?
F5 C25 1.342(8) . ?
F6 C27 1.345(7) . ?
F7 C28 1.344(7) . ?
F8 C29 1.342(7) . ?
F9 C30 1.347(7) . ?
F10 C31 1.340(7) . ?
F11 C33 1.340(6) . ?
F12 C34 1.335(7) . ?
F13 C35 1.348(6) . ?
F14 C36 1.332(7) . ?
F15 C37 1.345(7) . ?
F16 C58 1.318(8) . ?
F17 C58 1.341(8) . ?
F18 C58 1.343(8) . ?
F19 C57 1.336(8) . ?
F20 C57 1.351(8) . ?
F21 C57 1.338(8) . ?
N1 C5 1.373(7) . ?
N1 C2 1.390(7) . ?
N2 C7 1.378(7) . ?
N2 C10 1.381(7) . ?
N3 C15 1.368(7) . ?
N3 C12 1.373(7) . ?
N4 C19 1.360(7) . ?
N4 C16 1.362(7) . ?
N5 C38 1.348(8) . ?
N5 C42 1.356(8) . ?
N6 C47 1.331(7) . ?
N6 C43 1.340(8) . ?
C1 C2 1.410(8) . ?
C1 C19 1.420(8) . ?
C1 C20 1.500(8) . ?
C2 C3 1.429(8) . ?
C3 C4 1.346(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.441(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(8) . ?
C6 C7 1.412(7) . ?
C6 C26 1.496(8) . ?
C7 C8 1.430(8) . ?
C8 C9 1.357(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.431(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(7) . ?
C11 C12 1.407(8) . ?
C11 C32 1.517(7) . ?
C12 C13 1.444(8) . ?
C13 C14 1.394(8) . ?
C13 C58 1.484(9) . ?
C14 C15 1.400(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.437(8) . ?
C16 C17 1.402(8) . ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.446(8) . ?
C18 C57 1.485(9) . ?
C20 C25 1.367(9) . ?
C20 C21 1.374(8) . ?
C21 C22 1.362(9) . ?
C22 C23 1.375(12) . ?
C23 C24 1.350(11) . ?
C24 C25 1.381(10) . ?
C26 C31 1.379(8) . ?
C26 C27 1.386(8) . ?
C27 C28 1.383(9) . ?
C28 C29 1.363(9) . ?
C29 C30 1.368(9) . ?
C30 C31 1.379(8) . ?
C32 C33 1.377(8) . ?
C32 C37 1.378(8) . ?
C33 C34 1.391(8) . ?
C34 C35 1.361(9) . ?
C35 C36 1.357(9) . ?
C36 C37 1.384(8) . ?
C38 C39 1.385(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.302(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.374(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.350(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(9) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C48 1.39(4) 3_856 ?
C48 C49 1.5000(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.4999(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.5000(11) . ?
C51 C51 1.67(4) 3_756 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.5001(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N4 Co1 N3 82.70(19) . . ?
N4 Co1 N2 173.46(18) . . ?
N3 Co1 N2 90.77(19) . . ?
N4 Co1 N1 91.23(19) . . ?
N3 Co1 N1 173.92(19) . . ?
N2 Co1 N1 95.30(18) . . ?
N4 Co1 N5 88.17(18) . . ?
N3 Co1 N5 89.38(18) . . ?
N2 Co1 N5 91.52(18) . . ?
N1 Co1 N5 90.81(18) . . ?
N4 Co1 N6 89.4(2) . . ?
N3 Co1 N6 89.38(19) . . ?
N2 Co1 N6 90.79(19) . . ?
N1 Co1 N6 90.18(19) . . ?
N5 Co1 N6 177.4(2) . . ?
C5 N1 C2 107.6(4) . . ?
C5 N1 Co1 125.8(4) . . ?
C2 N1 Co1 126.6(4) . . ?
C7 N2 C10 107.9(4) . . ?
C7 N2 Co1 125.7(3) . . ?
C10 N2 Co1 126.4(4) . . ?
C15 N3 C12 109.5(4) . . ?
C15 N3 Co1 116.2(4) . . ?
C12 N3 Co1 134.4(4) . . ?
C19 N4 C16 110.3(5) . . ?
C19 N4 Co1 133.6(4) . . ?
C16 N4 Co1 116.0(4) . . ?
C38 N5 C42 114.6(5) . . ?
C38 N5 Co1 122.4(4) . . ?
C42 N5 Co1 123.0(4) . . ?
C47 N6 C43 117.1(5) . . ?
C47 N6 Co1 121.6(4) . . ?
C43 N6 Co1 120.9(4) . . ?
C2 C1 C19 123.6(5) . . ?
C2 C1 C20 115.7(5) . . ?
C19 C1 C20 120.7(5) . . ?
N1 C2 C1 125.2(5) . . ?
N1 C2 C3 108.2(5) . . ?
C1 C2 C3 126.6(5) . . ?
C4 C3 C2 108.2(5) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
C3 C4 C5 107.7(5) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N1 C5 C6 124.3(5) . . ?
N1 C5 C4 108.4(5) . . ?
C6 C5 C4 127.3(5) . . ?
C5 C6 C7 124.7(5) . . ?
C5 C6 C26 117.9(5) . . ?
C7 C6 C26 117.3(5) . . ?
N2 C7 C6 124.1(5) . . ?
N2 C7 C8 108.8(5) . . ?
C6 C7 C8 127.1(5) . . ?
C9 C8 C7 106.9(5) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C8 C9 C10 108.7(5) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
N2 C10 C11 126.0(5) . . ?
N2 C10 C9 107.6(5) . . ?
C11 C10 C9 126.3(5) . . ?
C12 C11 C10 124.2(5) . . ?
C12 C11 C32 119.8(5) . . ?
C10 C11 C32 115.9(5) . . ?
N3 C12 C11 118.2(5) . . ?
N3 C12 C13 106.7(5) . . ?
C11 C12 C13 135.0(5) . . ?
C14 C13 C12 107.4(5) . . ?
C14 C13 C58 123.8(6) . . ?
C12 C13 C58 128.7(5) . . ?
C13 C14 C15 107.1(5) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
N3 C15 C14 109.3(5) . . ?
N3 C15 C16 112.0(5) . . ?
C14 C15 C16 138.7(6) . . ?
N4 C16 C17 108.8(5) . . ?
N4 C16 C15 113.1(5) . . ?
C17 C16 C15 138.1(5) . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C17 C18 C19 108.0(5) . . ?
C17 C18 C57 122.9(6) . . ?
C19 C18 C57 129.0(5) . . ?
N4 C19 C1 119.6(5) . . ?
N4 C19 C18 106.0(5) . . ?
C1 C19 C18 134.4(5) . . ?
C25 C20 C21 115.4(6) . . ?
C25 C20 C1 122.8(6) . . ?
C21 C20 C1 121.7(5) . . ?
F1 C21 C22 117.7(7) . . ?
F1 C21 C20 119.1(5) . . ?
C22 C21 C20 123.3(7) . . ?
F2 C22 C21 121.6(8) . . ?
F2 C22 C23 118.9(7) . . ?
C21 C22 C23 119.5(8) . . ?
F3 C23 C24 119.5(9) . . ?
F3 C23 C22 121.2(9) . . ?
C24 C23 C22 119.2(6) . . ?
F4 C24 C23 119.8(7) . . ?
F4 C24 C25 120.3(8) . . ?
C23 C24 C25 119.9(7) . . ?
F5 C25 C20 119.0(6) . . ?
F5 C25 C24 118.3(7) . . ?
C20 C25 C24 122.7(7) . . ?
C31 C26 C27 115.9(5) . . ?
C31 C26 C6 122.1(5) . . ?
C27 C26 C6 122.0(5) . . ?
F6 C27 C28 118.6(6) . . ?
F6 C27 C26 119.5(5) . . ?
C28 C27 C26 121.9(6) . . ?
F7 C28 C29 119.5(6) . . ?
F7 C28 C27 120.1(6) . . ?
C29 C28 C27 120.4(6) . . ?
F8 C29 C28 120.3(6) . . ?
F8 C29 C30 120.5(6) . . ?
C28 C29 C30 119.2(6) . . ?
F9 C30 C29 119.5(6) . . ?
F9 C30 C31 120.7(6) . . ?
C29 C30 C31 119.8(6) . . ?
F10 C31 C26 119.4(5) . . ?
F10 C31 C30 117.8(5) . . ?
C26 C31 C30 122.8(6) . . ?
C33 C32 C37 116.6(5) . . ?
C33 C32 C11 122.2(5) . . ?
C37 C32 C11 121.0(5) . . ?
F11 C33 C32 119.7(5) . . ?
F11 C33 C34 118.5(5) . . ?
C32 C33 C34 121.7(5) . . ?
F12 C34 C35 120.0(5) . . ?
F12 C34 C33 120.9(6) . . ?
C35 C34 C33 119.1(5) . . ?
F13 C35 C36 119.4(6) . . ?
F13 C35 C34 119.4(6) . . ?
C36 C35 C34 121.2(5) . . ?
F14 C36 C35 120.5(6) . . ?
F14 C36 C37 120.8(6) . . ?
C35 C36 C37 118.7(5) . . ?
F15 C37 C32 119.0(5) . . ?
F15 C37 C36 118.3(5) . . ?
C32 C37 C36 122.6(5) . . ?
N5 C38 C39 123.9(7) . . ?
N5 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C40 C39 C38 120.0(7) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 118.0(8) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
N5 C42 C41 123.5(7) . . ?
N5 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
N6 C43 C44 122.2(7) . . ?
N6 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 120.1(7) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 118.9(7) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C47 118.9(7) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
N6 C47 C46 122.7(6) . . ?
N6 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
F19 C57 F21 105.3(5) . . ?
F19 C57 F20 105.7(5) . . ?
F21 C57 F20 106.1(5) . . ?
F19 C57 C18 113.7(6) . . ?
F21 C57 C18 114.7(5) . . ?
F20 C57 C18 110.7(5) . . ?
F16 C58 F17 106.4(6) . . ?
F16 C58 F18 106.1(6) . . ?
F17 C58 F18 105.5(6) . . ?
F16 C58 C13 113.3(6) . . ?
F17 C58 C13 113.7(6) . . ?
F18 C58 C13 111.2(6) . . ?
C48 C48 C49 128(2) 3_856 . ?
C48 C48 H48A 105.3 3_856 . ?
C49 C48 H48A 105.3 . . ?
C48 C48 H48B 105.3 3_856 . ?
C49 C48 H48B 105.3 . . ?
H48A C48 H48B 106.0 . . ?
C50 C49 C48 103.2(18) . . ?
C50 C49 H49A 111.1 . . ?
C48 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
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 . . ?
C52 C51 C51 123(2) . 3_756 ?
C52 C51 H51A 106.5 . . ?
C51 C51 H51A 106.5 3_756 . ?
C52 C51 H51B 106.5 . . ?
C51 C51 H51B 106.5 3_756 . ?
H51A C51 H51B 106.5 . . ?
C51 C52 C53 118.1(19) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
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 . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_Gross102
_database_code_depnum_ccdc_archive 'CCDC 1580472'
loop_
_audit_author_name
_audit_author_address
'Fridman Natalia'
;Technion
Israel
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross102 (Sudhakar)'
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C50 H15 Co F24 N6), 0.5(C6 H14), 0.5(C6 H6) '
_chemical_formula_sum            'C106 H40 Co2 F48 N12'
_chemical_formula_weight         2511.36

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   32.9730(5)
_cell_length_b                   17.0890(4)
_cell_length_c                   23.2410(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.6751(13)
_cell_angle_gamma                90
_cell_volume                     10638.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8148
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      23.526

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             4984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_special_details           
;  
 ?  
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            8148
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.322
_diffrn_reflns_theta_max         23.526
_diffrn_reflns_theta_full        23.526
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8148
_reflns_number_gt                7609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Collect (Nonius, 2006)'
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+81.9195P] 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_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.0
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8148
_refine_ls_number_parameters     679
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.2146
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.220
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.006

loop_

# start Validation Reply Form
_vrf_THETM01_Gross102
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak diffracted crystal
;
_vrf_PLAT260_Gross102            
;
PROBLEM: Large Average Ueq of Residue Including       C57      0.414 Check 
RESPONSE: Partly disordered Benzene solvent in the molecule
;
_vrf_PLAT341_Gross102            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02952 Ang.  
RESPONSE:  Partly disorrdered n-Hexane solvent in the molecule
;
# end Validation Reply Form


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 -0.25923(6) 0.2045(12) -0.44074(8) 0.0374(4) Uani 1 1 d . U . . .
F1 F -0.3823(3) 0.4521(14) -0.5178(6) 0.092(3) Uani 1 1 d . U . . .
F2 F -0.4686(5) 0.5302(14) -0.5980(9) 0.132(5) Uani 1 1 d . U . . .
F3 F -0.5534(4) 0.4533(15) -0.6973(6) 0.116(4) Uani 1 1 d . U . . .
F4 F -0.5511(3) 0.2999(14) -0.7183(5) 0.094(3) Uani 1 1 d . U . . .
F5 F -0.4645(3) 0.2207(13) -0.6368(5) 0.082(3) Uani 1 1 d . U . . .
F6 F -0.1817(5) 0.2859(14) -0.5834(7) 0.103(4) Uani 1 1 d . U . . .
F7 F -0.1754(7) 0.2802(14) -0.6927(10) 0.150(6) Uani 1 1 d . U . . .
F8 F -0.2404(7) 0.1909(15) -0.8077(8) 0.171(7) Uani 1 1 d . U . . .
F9 F -0.3078(6) 0.1085(15) -0.8099(6) 0.140(5) Uani 1 1 d . U . . .
F10 F -0.3175(4) 0.1114(13) -0.7021(5) 0.088(3) Uani 1 1 d . U . . .
F11 F -0.0598(4) 0.2175(14) -0.2553(8) 0.135(6) Uani 1 1 d . U . . .
F12 F 0.0343(5) 0.1610(16) -0.1788(10) 0.171(7) Uani 1 1 d . U . . .
F13 F 0.0493(5) 0.0044(17) -0.1683(7) 0.167(7) Uani 1 1 d . U . . .
F14 F -0.0292(7) -0.0938(15) -0.2282(8) 0.170(7) Uani 1 1 d . U . . .
F15 F -0.1231(5) -0.0350(13) -0.3032(7) 0.121(4) Uani 1 1 d . U . . .
F16 F -0.0770(4) 0.1545(16) -0.1433(6) 0.130(4) Uani 1 1 d . U . . .
F17 F -0.1053(5) 0.0388(15) -0.1691(7) 0.131(4) Uani 1 1 d . U . . .
F18 F -0.1223(6) 0.1111(16) -0.1122(6) 0.150(6) Uani 1 1 d . U . . .
F19 F -0.3421(5) 0.3157(14) -0.2699(7) 0.103(3) Uani 1 1 d . U . . .
F20 F -0.2767(5) 0.2465(15) -0.2227(5) 0.113(4) Uani 1 1 d . U . . .
F21 F -0.3486(5) 0.1924(14) -0.2740(6) 0.105(4) Uani 1 1 d . U . . .
F22 F -0.4221(5) 0.3789(14) -0.4404(7) 0.116(4) Uani 1 1 d . U . . .
F23 F -0.4234(4) 0.2792(15) -0.3855(6) 0.125(5) Uani 1 1 d . U . . .
F24 F -0.4531(3) 0.2716(15) -0.4929(6) 0.099(3) Uani 1 1 d . U . . .
N1 N -0.3036(4) 0.2381(14) -0.5360(5) 0.044(2) Uani 1 1 d . U . . .
N2 N -0.2086(4) 0.1687(14) -0.4509(6) 0.049(3) Uani 1 1 d . U . . .
N3 N -0.2193(4) 0.1765(13) -0.3440(5) 0.044(2) Uani 1 1 d . U . . .
N4 N -0.3048(4) 0.2387(13) -0.4201(5) 0.038(2) Uani 1 1 d . U . . .
N5 N -0.2277(4) 0.3115(13) -0.4142(6) 0.043(2) Uani 1 1 d . U . . .
N6 N -0.2914(5) 0.0980(13) -0.4667(6) 0.048(3) Uani 1 1 d . U . . .
C1 C -0.3724(5) 0.2905(15) -0.5320(7) 0.047(3) Uani 1 1 d . U . . .
C2 C -0.3498(5) 0.2744(14) -0.5649(7) 0.044(3) Uani 1 1 d . U . . .
C3 C -0.3685(5) 0.2963(15) -0.6360(7) 0.049(3) Uani 1 1 d . U . . .
H3 H -0.398473 0.324286 -0.667972 0.059 Uiso 1 1 calc R U . . .
C4 C -0.3362(6) 0.2706(15) -0.6496(8) 0.053(3) Uani 1 1 d . U . . .
H4 H -0.340221 0.275117 -0.693421 0.064 Uiso 1 1 calc R U . . .
C5 C -0.2948(6) 0.2352(14) -0.5863(7) 0.045(3) Uani 1 1 d . U . . .
C6 C -0.2536(5) 0.1986(14) -0.5775(6) 0.041(3) Uani 1 1 d . U . . .
C7 C -0.2135(5) 0.1691(15) -0.5125(8) 0.048(3) Uani 1 1 d . U . . .
C8 C -0.1684(6) 0.1322(15) -0.4977(10) 0.063(4) Uani 1 1 d . U . . .
H8 H -0.160841 0.123517 -0.530808 0.075 Uiso 1 1 calc R U . . .
C9 C -0.1405(7) 0.1134(16) -0.4310(9) 0.067(4) Uani 1 1 d . U . . .
H9 H -0.108904 0.088322 -0.407448 0.081 Uiso 1 1 calc R U . . .
C10 C -0.1637(6) 0.1356(15) -0.3991(8) 0.056(4) Uani 1 1 d . U . . .
C11 C -0.1459(6) 0.1248(15) -0.3282(8) 0.055(3) Uani 1 1 d . U . . .
C12 C -0.1735(5) 0.1457(14) -0.3014(7) 0.048(3) Uani 1 1 d . U . . .
C13 C -0.1628(6) 0.1416(15) -0.2313(7) 0.057(3) Uani 1 1 d . U . . .
C14 C -0.2040(6) 0.1680(15) -0.2368(7) 0.057(3) Uani 1 1 d . U . . .
H14 H -0.207754 0.171489 -0.199389 0.068 Uiso 1 1 calc R U . . .
C15 C -0.2400(5) 0.1893(14) -0.3080(6) 0.039(3) Uani 1 1 d . U . . .
C16 C -0.2874(5) 0.2242(14) -0.3501(7) 0.043(3) Uani 1 1 d . U . . .
C17 C -0.3271(5) 0.2499(14) -0.3464(7) 0.044(3) Uani 1 1 d . U . . .
C18 C -0.3659(5) 0.2763(14) -0.4135(7) 0.046(3) Uani 1 1 d . U . . .
C19 C -0.3501(5) 0.2696(14) -0.4584(7) 0.042(3) Uani 1 1 d . U . . .
C20 C -0.4213(5) 0.3330(15) -0.5746(7) 0.047(3) Uani 1 1 d . U . . .
C21 C -0.4233(6) 0.4117(16) -0.5660(9) 0.064(4) Uani 1 1 d . U . . .
C22 C -0.4679(6) 0.4536(17) -0.6081(11) 0.081(4) Uani 1 1 d . U . . .
C23 C -0.5098(7) 0.4164(17) -0.6565(9) 0.073(4) Uani 1 1 d . U . . .
C24 C -0.5092(5) 0.3368(17) -0.6663(8) 0.067(4) Uani 1 1 d . U . . .
C25 C -0.4653(5) 0.2976(16) -0.6268(8) 0.058(3) Uani 1 1 d . U . . .
C28 C -0.2099(5) 0.2404(14) -0.6934(8) 0.102(5) Uani 1 1 d G U . . .
C29 C -0.2429(6) 0.1949(14) -0.7524(6) 0.104(5) Uani 1 1 d G U . . .
C30 C -0.2797(5) 0.1519(14) -0.7550(5) 0.098(5) Uani 1 1 d G U . . .
C31 C -0.2835(4) 0.1545(13) -0.6985(5) 0.061(3) Uani 1 1 d G U . . .
C26 C -0.2505(4) 0.2000(13) -0.6394(5) 0.053(3) Uani 1 1 d G U . . .
C27 C -0.2136(4) 0.2430(13) -0.6369(6) 0.071(4) Uani 1 1 d G U . . .
C32 C -0.0942(6) 0.0939(15) -0.2824(8) 0.061(3) Uani 1 1 d . U . . .
C33 C -0.0540(7) 0.1408(17) -0.2497(11) 0.088(5) Uani 1 1 d . U . . .
C34 C -0.0049(8) 0.114(2) -0.2088(12) 0.102(6) Uani 1 1 d . U . . .
C35 C 0.0017(9) 0.033(2) -0.2045(10) 0.103(5) Uani 1 1 d . U . . .
C36 C -0.0381(10) -0.0162(17) -0.2355(10) 0.103(6) Uani 1 1 d . U . . .
C37 C -0.0862(8) 0.0133(16) -0.2747(10) 0.084(5) Uani 1 1 d . U . . .
C38 C -0.1176(8) 0.112(2) -0.1664(10) 0.095(5) Uani 1 1 d . U . . .
C39 C -0.3248(7) 0.2478(16) -0.2813(9) 0.069(4) Uani 1 1 d . U . A 1
C40 C -0.4161(7) 0.3019(17) -0.4336(9) 0.071(4) Uani 1 1 d . U . . .
C41 C -0.1777(5) 0.3207(15) -0.3686(7) 0.049(3) Uani 1 1 d . U . . .
H41 H -0.157393 0.275181 -0.350451 0.059 Uiso 1 1 calc R U . . .
C42 C -0.1552(6) 0.3911(16) -0.3476(9) 0.067(4) Uani 1 1 d . U . . .
H42 H -0.119843 0.394217 -0.316468 0.080 Uiso 1 1 calc R U . . .
C43 C -0.1829(6) 0.4574(16) -0.3706(8) 0.059(3) Uani 1 1 d . U . . .
H43 H -0.167479 0.507351 -0.355864 0.071 Uiso 1 1 calc R U . . .
C44 C -0.2336(6) 0.4505(15) -0.4155(8) 0.057(3) Uani 1 1 d . U . . .
H44 H -0.254253 0.495749 -0.432355 0.068 Uiso 1 1 calc R U . . .
C45 C -0.2542(6) 0.3774(15) -0.4360(8) 0.052(3) Uani 1 1 d . U . . .
H45 H -0.289467 0.373374 -0.467568 0.063 Uiso 1 1 calc R U . . .
C46 C -0.3411(6) 0.0909(15) -0.5102(7) 0.055(3) Uani 1 1 d . U . . .
H46 H -0.361282 0.136251 -0.531203 0.066 Uiso 1 1 calc R U . . .
C47 C -0.3630(7) 0.0184(15) -0.5247(8) 0.067(4) Uani 1 1 d . U . . .
H47 H -0.398369 0.013883 -0.555589 0.080 Uiso 1 1 calc R U . . .
C48 C -0.3350(8) -0.0458(17) -0.4957(9) 0.076(4) Uani 1 1 d . U . . .
H48 H -0.350155 -0.095912 -0.505906 0.092 Uiso 1 1 calc R U . . .
C49 C -0.2843(8) -0.0386(16) -0.4512(9) 0.074(4) Uani 1 1 d . U . . .
H49 H -0.263837 -0.083629 -0.430012 0.089 Uiso 1 1 calc R U . . .
C50 C -0.2636(7) 0.0338(15) -0.4375(8) 0.059(4) Uani 1 1 d . U . . .
H50 H -0.228310 0.038897 -0.406269 0.071 Uiso 1 1 calc R U . . .
Co2 Co 0.22865(6) 0.4573(12) -0.07727(8) 0.0347(4) Uani 1 1 d . U . . .
F1A F 0.0311(5) 0.4374(13) -0.2312(7) 0.127(5) Uani 1 1 d . U . . .
F2A F -0.0627(5) 0.4875(16) -0.2938(10) 0.203(9) Uani 1 1 d . U . . .
F3A F -0.0803(5) 0.6416(17) -0.2780(10) 0.184(8) Uani 1 1 d . U . . .
F4A F -0.0019(5) 0.7436(15) -0.2104(7) 0.127(5) Uani 1 1 d . U . . .
F5A F 0.0909(4) 0.6918(13) -0.1534(5) 0.082(3) Uani 1 1 d . U . . .
F6A F 0.1995(3) 0.3752(13) 0.1248(5) 0.065(2) Uani 1 1 d . U . . .
F7A F 0.2203(4) 0.3854(14) 0.2552(5) 0.086(3) Uani 1 1 d . U . . .
F8A F 0.2964(4) 0.4753(14) 0.3555(5) 0.103(4) Uani 1 1 d . U . . .
F9A F 0.3523(4) 0.5555(14) 0.3253(5) 0.094(3) Uani 1 1 d . U . . .
F10A F 0.3310(3) 0.5481(13) 0.1951(4) 0.062(2) Uani 1 1 d . U . . .
F11A F 0.3634(3) 0.2193(13) -0.0111(6) 0.079(3) Uani 1 1 d . U . . .
F12A F 0.4569(4) 0.1658(13) 0.0456(8) 0.104(4) Uani 1 1 d . U . . .
F13A F 0.5321(4) 0.2677(14) 0.0938(7) 0.104(4) Uani 1 1 d . U . . .
F14A F 0.5142(4) 0.4260(14) 0.0845(7) 0.114(4) Uani 1 1 d . U . . .
F15A F 0.4217(4) 0.4772(13) 0.0267(7) 0.088(3) Uani 1 1 d . U . . .
F16A F 0.3574(5) 0.2823(14) -0.1384(7) 0.105(4) Uani 1 1 d . U . . .
F17A F 0.3920(4) 0.3928(14) -0.1159(7) 0.102(4) Uani 1 1 d . U . . .
F18A F 0.3371(5) 0.3616(15) -0.2226(6) 0.128(5) Uani 1 1 d . U . . .
F19A F 0.0998(6) 0.4604(16) -0.4064(6) 0.154(6) Uani 1 1 d . U . B 1
F20A F 0.1785(7) 0.4590(18) -0.3460(7) 0.176(7) Uani 1 1 d . U . B 1
F21A F 0.1384(8) 0.5662(15) -0.3813(7) 0.167(7) Uani 1 1 d . U . B 1
F22A F 0.0211(4) 0.5190(16) -0.3470(8) 0.144(5) Uani 1 1 d . U . . .
F23A F 0.0558(6) 0.5787(17) -0.3908(6) 0.153(6) Uani 1 1 d . U . . .
F24A F 0.0521(4) 0.6312(14) -0.3121(6) 0.094(3) Uani 1 1 d . U . . .
N1A N 0.1769(4) 0.4874(13) -0.1709(5) 0.042(2) Uani 1 1 d . U . . .
N2A N 0.2604(4) 0.4295(13) -0.1205(5) 0.039(2) Uani 1 1 d . U . . .
N3A N 0.2855(4) 0.4231(13) 0.0138(5) 0.039(2) Uani 1 1 d . U . . .
N4A N 0.1910(4) 0.4894(13) -0.0430(5) 0.039(2) Uani 1 1 d . U . . .
N5A N 0.2573(4) 0.5646(13) -0.0600(5) 0.044(2) Uani 1 1 d . U . . .
N6A N 0.1985(4) 0.3502(13) -0.0979(5) 0.040(2) Uani 1 1 d . U . . .
C1A C 0.1153(5) 0.5332(14) -0.1565(7) 0.046(3) Uani 1 1 d . U . . .
C2A C 0.1430(5) 0.5199(14) -0.0847(7) 0.042(3) Uani 1 1 d . U . . .
C3A C 0.1308(5) 0.5401(14) -0.0361(7) 0.047(3) Uani 1 1 d . U . . .
H3A H 0.100566 0.563803 -0.048574 0.056 Uiso 1 1 calc R U . . .
C4A C 0.1685(5) 0.5203(14) 0.0283(7) 0.042(3) Uani 1 1 d . U . . .
H4A H 0.169787 0.526636 0.069972 0.050 Uiso 1 1 calc R U . . .
C5A C 0.2067(4) 0.4879(13) 0.0255(5) 0.033(2) Uani 1 1 d D U . . .
C6A C 0.2532(4) 0.4582(14) 0.0823(5) 0.0381(17) Uani 1 1 d D U . . .
C7A C 0.2893(4) 0.4257(13) 0.0750(6) 0.030(2) Uani 1 1 d . U . . .
C8A C 0.3371(5) 0.3955(14) 0.1314(7) 0.044(3) Uani 1 1 d . U . . .
H8A H 0.350091 0.391711 0.180116 0.053 Uiso 1 1 calc R U . . .
C9A C 0.3598(4) 0.3735(14) 0.1005(7) 0.040(3) Uani 1 1 d . U . . .
H9A H 0.391758 0.349632 0.124161 0.048 Uiso 1 1 calc R U . . .
C10A C 0.3282(5) 0.3918(14) 0.0270(7) 0.037(3) Uani 1 1 d . U . . .
C11A C 0.3390(5) 0.3794(14) -0.0221(8) 0.046(3) Uani 1 1 d . U . . .
C12A C 0.3059(5) 0.3979(14) -0.0942(7) 0.041(3) Uani 1 1 d . U . . .
C13A C 0.3089(6) 0.3910(15) -0.1537(8) 0.055(3) Uani 1 1 d . U . . .
C14A C 0.2654(6) 0.4204(14) -0.2109(8) 0.047(3) Uani 1 1 d . U . . .
H14A H 0.257335 0.425088 -0.257198 0.057 Uiso 1 1 calc R U . . .
C15A C 0.2339(5) 0.4431(14) -0.1905(7) 0.045(3) Uani 1 1 d . U . . .
C16A C 0.1861(5) 0.4751(14) -0.2210(7) 0.043(3) Uani 1 1 d . U . . .
C17A C 0.1440(6) 0.5012(16) -0.2860(8) 0.060(4) Uani 1 1 d . U . . .
C18A C 0.1099(5) 0.5291(15) -0.2745(7) 0.052(3) Uani 1 1 d . U . . .
C19A C 0.1310(5) 0.5179(14) -0.2010(7) 0.044(3) Uani 1 1 d . U . . .
C20A C 0.0633(5) 0.5644(15) -0.1897(7) 0.047(3) Uani 1 1 d . U . . .
C21A C 0.0227(7) 0.5122(17) -0.2261(11) 0.088(6) Uani 1 1 d . U . . .
C22A C -0.0243(7) 0.540(2) -0.2579(13) 0.119(7) Uani 1 1 d . U . . .
C23A C -0.0336(8) 0.618(2) -0.2498(14) 0.114(6) Uani 1 1 d . U . . .
C24A C 0.0058(7) 0.6687(18) -0.2141(9) 0.084(4) Uani 1 1 d . U . . .
C25A C 0.0535(5) 0.6418(15) -0.1851(7) 0.052(3) Uani 1 1 d . U . . .
C26A C 0.2650(5) 0.4633(14) 0.1548(6) 0.0381(17) Uani 1 1 d . U . . .
C27A C 0.2372(5) 0.4202(15) 0.1722(8) 0.048(3) Uani 1 1 d . U . . .
C28A C 0.2459(6) 0.4240(15) 0.2382(9) 0.060(3) Uani 1 1 d . U . . .
C29A C 0.2854(6) 0.4708(15) 0.2896(8) 0.061(3) Uani 1 1 d . U . . .
C30A C 0.3147(7) 0.5110(15) 0.2751(8) 0.062(4) Uani 1 1 d . U . . .
C31A C 0.3028(5) 0.5066(15) 0.2073(7) 0.047(3) Uani 1 1 d . U . . .
C32A C 0.3909(5) 0.3501(14) 0.0078(7) 0.047(3) Uani 1 1 d . U . . .
C33A C 0.4004(6) 0.2703(15) 0.0121(9) 0.056(3) Uani 1 1 d . U . . .
C34A C 0.4478(7) 0.2428(16) 0.0405(11) 0.070(4) Uani 1 1 d . U . . .
C35A C 0.4863(6) 0.2965(16) 0.0656(9) 0.068(4) Uani 1 1 d . U . . .
C36A C 0.4769(6) 0.3737(16) 0.0609(10) 0.070(4) Uani 1 1 d . U . . .
C37A C 0.4294(6) 0.3999(15) 0.0316(9) 0.060(4) Uani 1 1 d . U . . .
C38A C 0.3473(7) 0.3553(17) -0.1585(10) 0.073(4) Uani 1 1 d . U . . .
C39A C 0.1384(9) 0.4992(19) -0.3553(10) 0.092(5) Uani 1 1 d . U . B 1
C40A C 0.0592(7) 0.5635(17) -0.3317(9) 0.079(4) Uani 1 1 d . U . . .
C41A C 0.3059(6) 0.5766(15) -0.0326(8) 0.054(3) Uani 1 1 d . U . . .
H41A H 0.327230 0.532498 -0.018649 0.064 Uiso 1 1 calc R U . . .
C42A C 0.3259(7) 0.6500(15) -0.0241(10) 0.075(5) Uani 1 1 d . U . . .
H42A H 0.360485 0.655550 -0.003596 0.090 Uiso 1 1 calc R U . . .
C43A C 0.2956(7) 0.7165(15) -0.0455(9) 0.069(4) Uani 1 1 d . U . . .
H43A H 0.308627 0.767531 -0.040833 0.083 Uiso 1 1 calc R U . . .
C44A C 0.2466(6) 0.7049(16) -0.0734(7) 0.062(4) Uani 1 1 d . U . . .
H44A H 0.224577 0.748136 -0.087646 0.074 Uiso 1 1 calc R U . . .
C45A C 0.2290(5) 0.6291(15) -0.0808(7) 0.047(3) Uani 1 1 d . U . . .
H45A H 0.194373 0.622456 -0.102200 0.057 Uiso 1 1 calc R U . . .
C46A C 0.1492(6) 0.3411(15) -0.1306(8) 0.055(3) Uani 1 1 d . U . . .
H46A H 0.129241 0.386222 -0.140492 0.066 Uiso 1 1 calc R U . . .
C47A C 0.1267(7) 0.2697(15) -0.1500(10) 0.072(4) Uani 1 1 d . U . . .
H47A H 0.091549 0.265944 -0.174810 0.086 Uiso 1 1 calc R U . . .
C48A C 0.1551(7) 0.2019(16) -0.1337(9) 0.075(4) Uani 1 1 d . U . . .
H48A H 0.140722 0.151184 -0.143556 0.090 Uiso 1 1 calc R U . . .
C49A C 0.2055(7) 0.2131(15) -0.1024(8) 0.061(4) Uani 1 1 d . U . . .
H49A H 0.226198 0.169002 -0.092604 0.074 Uiso 1 1 calc R U . . .
C50A C 0.2260(6) 0.2854(14) -0.0855(8) 0.050(3) Uani 1 1 d . U . . .
H50A H 0.260691 0.290884 -0.064247 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0709(17) 0.320(3) 0.034(2) 0.212(17) Uani 0.5 1 d D U P . .
H51A H -0.091706 0.357704 -0.003435 0.318 Uiso 0.5 1 calc R U P . .
H51B H -0.091042 0.293448 0.047200 0.318 Uiso 0.5 1 calc R U P . .
H51C H -0.058086 0.280811 0.017788 0.318 Uiso 0.5 1 calc R U P . .
C52 C -0.0281(8) 0.361(3) 0.098(2) 0.212(17) Uani 0.5 1 d D U P . .
H52A H -0.044983 0.406407 0.102232 0.254 Uiso 0.5 1 calc R U P . .
H52B H -0.019977 0.325654 0.136877 0.254 Uiso 0.5 1 calc R U P . .
C53 C 0.0222(7) 0.395(2) 0.125(2) 0.212(17) Uani 0.5 1 d D U P . .
H53A H 0.009608 0.445363 0.099666 0.254 Uiso 0.5 1 calc R U P . .
H53B H 0.031579 0.407876 0.173236 0.254 Uiso 0.5 1 calc R U P . .
C54 C 0.0737(8) 0.4019(7) 0.143(3) 0.212(17) Uani 0.5 1 d D U P . .
H54A H 0.076849 0.369728 0.110708 0.254 Uiso 0.5 1 calc R U P . .
H54B H 0.098924 0.383997 0.192478 0.254 Uiso 0.5 1 calc R U P . .
C55 C 0.0812(11) 0.4868(7) 0.136(2) 0.212(17) Uani 0.5 1 d D U P . .
H55A H 0.111060 0.478402 0.136190 0.254 Uiso 0.5 1 calc R U P . .
H55B H 0.095548 0.500401 0.185629 0.254 Uiso 0.5 1 calc R U P . .
C56 C 0.073(3) 0.5700(12) 0.111(3) 0.212(17) Uani 0.5 1 d D U P . .
H56A H 0.055610 0.598571 0.126472 0.318 Uiso 0.5 1 calc R U P . .
H56B H 0.053513 0.571049 0.058964 0.318 Uiso 0.5 1 calc R U P . .
H56C H 0.105761 0.594857 0.130639 0.318 Uiso 0.5 1 calc R U P . .
C58 C 0.032(4) 0.278(8) 0.376(7) 0.42(5) Uani 0.5 1 d G U P . .
H58 H 0.055007 0.286113 0.364098 0.500 Uiso 0.5 1 calc R U P . .
C57 C -0.009(5) 0.230(7) 0.334(4) 0.42(5) Uani 0.5 1 d G U P . .
H57 H -0.014242 0.204618 0.293495 0.500 Uiso 0.5 1 calc R U P . .
C62 C -0.043(3) 0.219(6) 0.350(6) 0.42(5) Uani 0.5 1 d G U P . .
H62 H -0.071095 0.185567 0.321606 0.500 Uiso 0.5 1 calc R U P . .
C61 C -0.036(4) 0.256(8) 0.409(7) 0.42(5) Uani 0.5 1 d G U P . .
H61 H -0.058700 0.248010 0.420320 0.500 Uiso 0.5 1 calc R U P . .
C60 C 0.006(5) 0.304(7) 0.451(4) 0.42(5) Uani 0.5 1 d G U P . .
H60 H 0.010548 0.329506 0.490924 0.500 Uiso 0.5 1 calc R U P . .
C59 C 0.039(3) 0.315(6) 0.434(6) 0.42(5) Uani 0.5 1 d G U P . .
H59 H 0.067401 0.348558 0.462814 0.500 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.889(10) . ?
Co1 N1 1.895(11) . ?
Co1 N4 1.916(10) . ?
Co1 N2 1.917(11) . ?
Co1 N6 2.014(11) . ?
Co1 N5 2.014(10) . ?
F1 C21 1.337(18) . ?
F2 C22 1.33(2) . ?
F3 C23 1.33(2) . ?
F4 C24 1.350(18) . ?
F5 C25 1.338(19) . ?
F6 C27 1.291(15) . ?
F7 C28 1.316(15) . ?
F8 C29 1.338(11) . ?
F9 C30 1.288(16) . ?
F10 C31 1.302(13) . ?
F11 C33 1.32(2) . ?
F12 C34 1.32(3) . ?
F13 C35 1.37(2) . ?
F14 C36 1.35(2) . ?
F15 C37 1.29(2) . ?
F16 C38 1.32(3) . ?
F17 C38 1.33(3) . ?
F18 C38 1.36(2) . ?
F19 C39 1.38(2) . ?
F20 C39 1.36(2) . ?
F21 C39 1.303(19) . ?
F22 C40 1.33(2) . ?
F23 C40 1.331(18) . ?
F24 C40 1.30(2) . ?
N1 C5 1.361(16) . ?
N1 C2 1.399(17) . ?
N2 C7 1.345(17) . ?
N2 C10 1.373(18) . ?
N3 C12 1.339(17) . ?
N3 C15 1.370(16) . ?
N4 C19 1.324(16) . ?
N4 C16 1.395(16) . ?
N5 C45 1.331(19) . ?
N5 C41 1.351(17) . ?
N6 C50 1.333(19) . ?
N6 C46 1.337(19) . ?
C1 C2 1.373(18) . ?
C1 C19 1.459(18) . ?
C1 C20 1.50(2) . ?
C2 C3 1.436(18) . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(2) . ?
C6 C7 1.40(2) . ?
C6 C26 1.502(14) . ?
C7 C8 1.46(2) . ?
C8 C9 1.30(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.39(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(2) . ?
C11 C12 1.42(2) . ?
C11 C32 1.48(2) . ?
C12 C13 1.45(2) . ?
C13 C14 1.36(2) . ?
C13 C38 1.46(2) . ?
C14 C15 1.410(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(19) . ?
C16 C17 1.430(19) . ?
C17 C18 1.394(19) . ?
C17 C39 1.47(2) . ?
C18 C19 1.417(17) . ?
C18 C40 1.50(2) . ?
C20 C21 1.37(2) . ?
C20 C25 1.37(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.33(3) . ?
C23 C24 1.38(3) . ?
C24 C25 1.35(2) . ?
C28 C29 1.3900 . ?
C28 C27 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C26 1.3900 . ?
C26 C27 1.3900 . ?
C32 C33 1.34(2) . ?
C32 C37 1.39(2) . ?
C33 C34 1.39(3) . ?
C34 C35 1.39(3) . ?
C35 C36 1.36(3) . ?
C36 C37 1.38(3) . ?
C41 C42 1.35(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.35(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.36(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.37(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.34(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.36(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.36(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
Co2 N2A 1.886(9) . ?
Co2 N1A 1.893(11) . ?
Co2 N4A 1.904(10) . ?
Co2 N3A 1.926(10) . ?
Co2 N5A 1.993(11) . ?
Co2 N6A 2.003(10) . ?
F1A C21A 1.33(2) . ?
F2A C22A 1.37(3) . ?
F3A C23A 1.34(2) . ?
F4A C24A 1.32(2) . ?
F5A C25A 1.316(18) . ?
F6A C27A 1.324(17) . ?
F7A C28A 1.304(17) . ?
F8A C29A 1.354(16) . ?
F9A C30A 1.337(19) . ?
F10A C31A 1.326(16) . ?
F11A C33A 1.331(17) . ?
F12A C34A 1.339(19) . ?
F13A C35A 1.339(17) . ?
F14A C36A 1.351(19) . ?
F15A C37A 1.337(18) . ?
F16A C38A 1.30(2) . ?
F17A C38A 1.36(2) . ?
F18A C38A 1.328(19) . ?
F19A C39A 1.31(3) . ?
F20A C39A 1.39(3) . ?
F21A C39A 1.29(2) . ?
F22A C40A 1.33(2) . ?
F23A C40A 1.34(2) . ?
F24A C40A 1.31(2) . ?
N1A C19A 1.348(17) . ?
N1A C16A 1.381(15) . ?
N2A C15A 1.344(16) . ?
N2A C12A 1.360(16) . ?
N3A C7A 1.354(15) . ?
N3A C10A 1.361(15) . ?
N4A C5A 1.358(14) . ?
N4A C2A 1.389(17) . ?
N5A C45A 1.339(18) . ?
N5A C41A 1.351(18) . ?
N6A C46A 1.344(18) . ?
N6A C50A 1.350(18) . ?
C1A C2A 1.376(18) . ?
C1A C19A 1.423(18) . ?
C1A C20A 1.510(19) . ?
C2A C3A 1.444(17) . ?
C3A C4A 1.316(19) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.413(16) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.4099(11) . ?
C6A C7A 1.412(15) . ?
C6A C26A 1.494(15) . ?
C7A C8A 1.434(18) . ?
C8A C9A 1.360(17) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.422(18) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.398(17) . ?
C11A C12A 1.403(19) . ?
C11A C32A 1.507(19) . ?
C12A C13A 1.446(17) . ?
C13A C14A 1.36(2) . ?
C13A C38A 1.47(2) . ?
C14A C15A 1.423(18) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.408(19) . ?
C16A C17A 1.40(2) . ?
C17A C18A 1.38(2) . ?
C17A C39A 1.51(2) . ?
C18A C19A 1.433(18) . ?
C18A C40A 1.52(2) . ?
C20A C25A 1.38(2) . ?
C20A C21A 1.41(2) . ?
C21A C22A 1.36(3) . ?
C22A C23A 1.39(4) . ?
C23A C24A 1.37(3) . ?
C24A C25A 1.38(2) . ?
C26A C31A 1.347(19) . ?
C26A C27A 1.406(19) . ?
C27A C28A 1.39(2) . ?
C28A C29A 1.39(2) . ?
C29A C30A 1.38(2) . ?
C30A C31A 1.385(19) . ?
C32A C37A 1.35(2) . ?
C32A C33A 1.39(2) . ?
C33A C34A 1.38(2) . ?
C34A C35A 1.39(2) . ?
C35A C36A 1.34(2) . ?
C36A C37A 1.37(2) . ?
C41A C42A 1.38(2) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.40(2) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.36(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.39(2) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.36(2) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.40(3) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.39(2) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.35(2) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C51 C52 1.5000(11) . ?
C51 H51A 1.0576 . ?
C51 H51B 1.0574 . ?
C51 H51C 1.0579 . ?
C52 C53 1.5002(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.5000(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.4999(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.5000(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9834 . ?
C56 H56B 0.9836 . ?
C56 H56C 0.9836 . ?
C58 C57 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C57 C62 1.3900 . ?
C57 H57 0.9500 . ?
C62 C61 1.3900 . ?
C62 H62 0.9500 . ?
C61 C60 1.3900 . ?
C61 H61 0.9500 . ?
C60 C59 1.3900 . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N1 174.1(5) . . ?
N3 Co1 N4 83.3(5) . . ?
N1 Co1 N4 90.9(4) . . ?
N3 Co1 N2 90.8(5) . . ?
N1 Co1 N2 95.1(5) . . ?
N4 Co1 N2 174.0(5) . . ?
N3 Co1 N6 90.4(5) . . ?
N1 Co1 N6 90.6(5) . . ?
N4 Co1 N6 89.9(4) . . ?
N2 Co1 N6 91.1(5) . . ?
N3 Co1 N5 89.4(5) . . ?
N1 Co1 N5 89.5(5) . . ?
N4 Co1 N5 89.3(4) . . ?
N2 Co1 N5 89.8(5) . . ?
N6 Co1 N5 179.1(4) . . ?
C5 N1 C2 108.7(11) . . ?
C5 N1 Co1 125.8(10) . . ?
C2 N1 Co1 125.3(8) . . ?
C7 N2 C10 109.4(12) . . ?
C7 N2 Co1 123.9(10) . . ?
C10 N2 Co1 126.6(9) . . ?
C12 N3 C15 111.1(11) . . ?
C12 N3 Co1 133.1(9) . . ?
C15 N3 Co1 115.9(9) . . ?
C19 N4 C16 113.0(10) . . ?
C19 N4 Co1 134.1(8) . . ?
C16 N4 Co1 112.9(9) . . ?
C45 N5 C41 115.4(12) . . ?
C45 N5 Co1 123.0(9) . . ?
C41 N5 Co1 121.5(10) . . ?
C50 N6 C46 119.1(13) . . ?
C50 N6 Co1 120.3(11) . . ?
C46 N6 Co1 120.5(10) . . ?
C2 C1 C19 122.6(13) . . ?
C2 C1 C20 117.0(12) . . ?
C19 C1 C20 120.4(11) . . ?
C1 C2 N1 127.9(12) . . ?
C1 C2 C3 125.4(13) . . ?
N1 C2 C3 106.6(11) . . ?
C4 C3 C2 108.5(13) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C3 C4 C5 107.8(12) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
N1 C5 C6 124.6(13) . . ?
N1 C5 C4 108.3(12) . . ?
C6 C5 C4 127.0(12) . . ?
C7 C6 C5 123.0(12) . . ?
C7 C6 C26 119.4(12) . . ?
C5 C6 C26 117.1(11) . . ?
N2 C7 C6 127.1(13) . . ?
N2 C7 C8 105.9(13) . . ?
C6 C7 C8 127.0(13) . . ?
C9 C8 C7 107.7(14) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 H8 126.1 . . ?
C8 C9 C10 109.9(15) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 H9 125.1 . . ?
N2 C10 C9 107.0(14) . . ?
N2 C10 C11 125.6(13) . . ?
C9 C10 C11 127.3(14) . . ?
C10 C11 C12 123.2(13) . . ?
C10 C11 C32 114.1(14) . . ?
C12 C11 C32 122.5(14) . . ?
N3 C12 C11 120.7(12) . . ?
N3 C12 C13 106.2(12) . . ?
C11 C12 C13 133.1(14) . . ?
C14 C13 C12 107.5(12) . . ?
C14 C13 C38 125.0(15) . . ?
C12 C13 C38 127.4(16) . . ?
C13 C14 C15 107.9(12) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
N3 C15 C16 113.1(11) . . ?
N3 C15 C14 107.3(12) . . ?
C16 C15 C14 139.4(12) . . ?
N4 C16 C15 114.9(11) . . ?
N4 C16 C17 104.3(11) . . ?
C15 C16 C17 140.8(12) . . ?
C18 C17 C16 107.9(11) . . ?
C18 C17 C39 128.5(14) . . ?
C16 C17 C39 123.6(14) . . ?
C17 C18 C19 107.8(12) . . ?
C17 C18 C40 124.7(12) . . ?
C19 C18 C40 127.4(13) . . ?
N4 C19 C18 107.0(11) . . ?
N4 C19 C1 119.1(11) . . ?
C18 C19 C1 133.9(12) . . ?
C21 C20 C25 116.5(15) . . ?
C21 C20 C1 120.4(14) . . ?
C25 C20 C1 123.0(14) . . ?
F1 C21 C20 121.3(15) . . ?
F1 C21 C22 117.3(16) . . ?
C20 C21 C22 121.5(16) . . ?
C23 C22 F2 120.1(17) . . ?
C23 C22 C21 119.9(19) . . ?
F2 C22 C21 119.9(17) . . ?
C22 C23 F3 122.4(19) . . ?
C22 C23 C24 120.1(17) . . ?
F3 C23 C24 117.6(18) . . ?
F4 C24 C25 120.4(17) . . ?
F4 C24 C23 120.1(16) . . ?
C25 C24 C23 119.3(16) . . ?
F5 C25 C24 119.3(15) . . ?
F5 C25 C20 117.9(14) . . ?
C24 C25 C20 122.7(17) . . ?
F7 C28 C29 118.3(12) . . ?
F7 C28 C27 121.7(12) . . ?
C29 C28 C27 120.0 . . ?
F8 C29 C30 118.3(14) . . ?
F8 C29 C28 121.7(14) . . ?
C30 C29 C28 120.0 . . ?
F9 C30 C29 117.0(11) . . ?
F9 C30 C31 123.0(11) . . ?
C29 C30 C31 120.0 . . ?
F10 C31 C30 118.0(8) . . ?
F10 C31 C26 122.0(8) . . ?
C30 C31 C26 120.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C6 120.9(8) . . ?
C31 C26 C6 119.0(8) . . ?
F6 C27 C26 123.0(9) . . ?
F6 C27 C28 117.0(9) . . ?
C26 C27 C28 120.0 . . ?
C33 C32 C37 117.8(17) . . ?
C33 C32 C11 122.4(16) . . ?
C37 C32 C11 119.7(17) . . ?
F11 C33 C32 119.8(17) . . ?
F11 C33 C34 116(2) . . ?
C32 C33 C34 124(2) . . ?
F12 C34 C35 120(2) . . ?
F12 C34 C33 123(2) . . ?
C35 C34 C33 117(2) . . ?
C36 C35 F13 120(2) . . ?
C36 C35 C34 121(2) . . ?
F13 C35 C34 119(3) . . ?
F14 C36 C35 118(2) . . ?
F14 C36 C37 122(2) . . ?
C35 C36 C37 120(2) . . ?
F15 C37 C36 118.8(19) . . ?
F15 C37 C32 121.0(18) . . ?
C36 C37 C32 120(2) . . ?
F16 C38 F17 105.6(18) . . ?
F16 C38 F18 105.5(18) . . ?
F17 C38 F18 103.3(19) . . ?
F16 C38 C13 115(2) . . ?
F17 C38 C13 115.5(19) . . ?
F18 C38 C13 111.3(17) . . ?
F21 C39 F20 107.3(14) . . ?
F21 C39 F19 103.7(13) . . ?
F20 C39 F19 101.0(15) . . ?
F21 C39 C17 118.6(15) . . ?
F20 C39 C17 111.2(13) . . ?
F19 C39 C17 113.3(14) . . ?
F24 C40 F22 106.5(16) . . ?
F24 C40 F23 104.8(15) . . ?
F22 C40 F23 107.6(16) . . ?
F24 C40 C18 113.4(14) . . ?
F22 C40 C18 112.8(16) . . ?
F23 C40 C18 111.2(14) . . ?
C42 C41 N5 123.4(15) . . ?
C42 C41 H41 118.3 . . ?
N5 C41 H41 118.3 . . ?
C41 C42 C43 120.1(15) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C44 118.3(15) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 118.8(16) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
N5 C45 C44 124.0(14) . . ?
N5 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N6 C46 C47 120.3(16) . . ?
N6 C46 H46 119.9 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.3(18) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.4(18) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 119.1(18) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
N6 C50 C49 121.8(17) . . ?
N6 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
N2A Co2 N1A 82.2(4) . . ?
N2A Co2 N4A 174.0(5) . . ?
N1A Co2 N4A 91.8(4) . . ?
N2A Co2 N3A 91.3(4) . . ?
N1A Co2 N3A 173.4(4) . . ?
N4A Co2 N3A 94.7(4) . . ?
N2A Co2 N5A 89.6(5) . . ?
N1A Co2 N5A 89.2(5) . . ?
N4A Co2 N5A 89.9(5) . . ?
N3A Co2 N5A 90.8(5) . . ?
N2A Co2 N6A 89.7(4) . . ?
N1A Co2 N6A 89.1(5) . . ?
N4A Co2 N6A 90.6(4) . . ?
N3A Co2 N6A 90.9(5) . . ?
N5A Co2 N6A 178.2(5) . . ?
C19A N1A C16A 110.8(11) . . ?
C19A N1A Co2 133.5(8) . . ?
C16A N1A Co2 115.7(9) . . ?
C15A N2A C12A 112.3(10) . . ?
C15A N2A Co2 115.6(9) . . ?
C12A N2A Co2 132.1(8) . . ?
C7A N3A C10A 109.0(10) . . ?
C7A N3A Co2 125.4(8) . . ?
C10A N3A Co2 125.7(8) . . ?
C5A N4A C2A 108.9(9) . . ?
C5A N4A Co2 126.1(8) . . ?
C2A N4A Co2 125.0(8) . . ?
C45A N5A C41A 115.4(12) . . ?
C45A N5A Co2 122.4(9) . . ?
C41A N5A Co2 121.9(10) . . ?
C46A N6A C50A 117.8(12) . . ?
C46A N6A Co2 120.6(9) . . ?
C50A N6A Co2 121.3(9) . . ?
C2A C1A C19A 125.9(12) . . ?
C2A C1A C20A 115.4(11) . . ?
C19A C1A C20A 118.6(11) . . ?
C1A C2A N4A 125.9(11) . . ?
C1A C2A C3A 128.3(13) . . ?
N4A C2A C3A 105.7(11) . . ?
C4A C3A C2A 108.5(12) . . ?
C4A C3A H3A 125.7 . . ?
C2A C3A H3A 125.7 . . ?
C3A C4A C5A 109.0(11) . . ?
C3A C4A H4A 125.5 . . ?
C5A C4A H4A 125.5 . . ?
N4A C5A C6A 124.6(10) . . ?
N4A C5A C4A 107.9(9) . . ?
C6A C5A C4A 127.5(10) . . ?
C5A C6A C7A 124.1(10) . . ?
C5A C6A C26A 117.5(9) . . ?
C7A C6A C26A 118.3(9) . . ?
N3A C7A C6A 124.9(10) . . ?
N3A C7A C8A 109.2(10) . . ?
C6A C7A C8A 125.8(10) . . ?
C9A C8A C7A 105.4(11) . . ?
C9A C8A H8A 127.3 . . ?
C7A C8A H8A 127.3 . . ?
C8A C9A C10A 109.2(11) . . ?
C8A C9A H9A 125.4 . . ?
C10A C9A H9A 125.4 . . ?
N3A C10A C11A 126.7(12) . . ?
N3A C10A C9A 107.2(10) . . ?
C11A C10A C9A 126.1(11) . . ?
C10A C11A C12A 123.4(12) . . ?
C10A C11A C32A 115.9(12) . . ?
C12A C11A C32A 120.6(11) . . ?
N2A C12A C11A 120.8(10) . . ?
N2A C12A C13A 106.0(12) . . ?
C11A C12A C13A 133.2(12) . . ?
C14A C13A C12A 106.4(12) . . ?
C14A C13A C38A 123.0(13) . . ?
C12A C13A C38A 130.5(15) . . ?
C13A C14A C15A 109.5(12) . . ?
C13A C14A H14A 125.2 . . ?
C15A C14A H14A 125.3 . . ?
N2A C15A C16A 114.9(10) . . ?
N2A C15A C14A 105.7(12) . . ?
C16A C15A C14A 139.3(12) . . ?
N1A C16A C17A 107.1(12) . . ?
N1A C16A C15A 111.6(11) . . ?
C17A C16A C15A 141.3(12) . . ?
C18A C17A C16A 107.8(12) . . ?
C18A C17A C39A 127.4(16) . . ?
C16A C17A C39A 124.8(15) . . ?
C17A C18A C19A 107.6(13) . . ?
C17A C18A C40A 124.5(13) . . ?
C19A C18A C40A 127.9(14) . . ?
N1A C19A C1A 117.9(11) . . ?
N1A C19A C18A 106.6(11) . . ?
C1A C19A C18A 135.5(13) . . ?
C25A C20A C21A 118.0(15) . . ?
C25A C20A C1A 123.1(13) . . ?
C21A C20A C1A 118.9(14) . . ?
F1A C21A C22A 122(2) . . ?
F1A C21A C20A 119.3(16) . . ?
C22A C21A C20A 119(2) . . ?
C21A C22A F2A 117(3) . . ?
C21A C22A C23A 122(2) . . ?
F2A C22A C23A 121(2) . . ?
F3A C23A C24A 121(3) . . ?
F3A C23A C22A 120(3) . . ?
C24A C23A C22A 118.7(18) . . ?
F4A C24A C23A 120.6(19) . . ?
F4A C24A C25A 120(2) . . ?
C23A C24A C25A 119(2) . . ?
F5A C25A C20A 118.8(13) . . ?
F5A C25A C24A 119.0(16) . . ?
C20A C25A C24A 122.2(17) . . ?
C31A C26A C27A 116.2(12) . . ?
C31A C26A C6A 123.3(12) . . ?
C27A C26A C6A 120.5(12) . . ?
F6A C27A C28A 115.8(14) . . ?
F6A C27A C26A 121.3(12) . . ?
C28A C27A C26A 122.9(15) . . ?
F7A C28A C27A 124.0(17) . . ?
F7A C28A C29A 118.4(14) . . ?
C27A C28A C29A 117.6(14) . . ?
F8A C29A C30A 119.0(16) . . ?
F8A C29A C28A 120.2(15) . . ?
C30A C29A C28A 120.8(13) . . ?
F9A C30A C29A 119.6(13) . . ?
F9A C30A C31A 121.8(15) . . ?
C29A C30A C31A 118.5(15) . . ?
F10A C31A C26A 119.5(12) . . ?
F10A C31A C30A 116.5(13) . . ?
C26A C31A C30A 124.0(14) . . ?
C37A C32A C33A 118.0(13) . . ?
C37A C32A C11A 121.5(13) . . ?
C33A C32A C11A 120.5(13) . . ?
F11A C33A C34A 119.1(14) . . ?
F11A C33A C32A 119.9(13) . . ?
C34A C33A C32A 121.0(15) . . ?
F12A C34A C33A 120.8(16) . . ?
F12A C34A C35A 120.5(15) . . ?
C33A C34A C35A 118.6(16) . . ?
F13A C35A C36A 122.7(16) . . ?
F13A C35A C34A 117.1(16) . . ?
C36A C35A C34A 120.2(15) . . ?
C35A C36A F14A 120.3(16) . . ?
C35A C36A C37A 120.3(16) . . ?
F14A C36A C37A 119.4(17) . . ?
F15A C37A C32A 120.1(14) . . ?
F15A C37A C36A 118.1(14) . . ?
C32A C37A C36A 121.8(16) . . ?
F16A C38A F18A 108.9(15) . . ?
F16A C38A F17A 104.3(16) . . ?
F18A C38A F17A 103.6(14) . . ?
F16A C38A C13A 115.0(15) . . ?
F18A C38A C13A 112.8(16) . . ?
F17A C38A C13A 111.3(14) . . ?
F21A C39A F19A 106.8(18) . . ?
F21A C39A F20A 105(2) . . ?
F19A C39A F20A 103(2) . . ?
F21A C39A C17A 116.3(19) . . ?
F19A C39A C17A 115.3(19) . . ?
F20A C39A C17A 109.4(16) . . ?
F24A C40A F22A 105.5(17) . . ?
F24A C40A F23A 105.0(17) . . ?
F22A C40A F23A 109.7(18) . . ?
F24A C40A C18A 111.4(15) . . ?
F22A C40A C18A 113.6(16) . . ?
F23A C40A C18A 111.3(16) . . ?
N5A C41A C42A 122.9(15) . . ?
N5A C41A H41A 118.5 . . ?
C42A C41A H41A 118.5 . . ?
C41A C42A C43A 120.4(16) . . ?
C41A C42A H42A 119.8 . . ?
C43A C42A H42A 119.8 . . ?
C44A C43A C42A 117.0(15) . . ?
C44A C43A H43A 121.5 . . ?
C42A C43A H43A 121.5 . . ?
C43A C44A C45A 119.3(16) . . ?
C43A C44A H44A 120.4 . . ?
C45A C44A H44A 120.3 . . ?
N5A C45A C44A 124.8(14) . . ?
N5A C45A H45A 117.6 . . ?
C44A C45A H45A 117.6 . . ?
N6A C46A C47A 122.4(15) . . ?
N6A C46A H46A 118.8 . . ?
C47A C46A H46A 118.8 . . ?
C46A C47A C48A 120.4(16) . . ?
C46A C47A H47A 119.8 . . ?
C48A C47A H47A 119.8 . . ?
C49A C48A C47A 115.9(16) . . ?
C49A C48A H48A 122.0 . . ?
C47A C48A H48A 122.0 . . ?
C50A C49A C48A 121.4(16) . . ?
C50A C49A H49A 119.3 . . ?
C48A C49A H49A 119.3 . . ?
C49A C50A N6A 121.9(15) . . ?
C49A C50A H50A 119.0 . . ?
N6A C50A H50A 119.1 . . ?
C52 C51 H51A 117.3 . . ?
C52 C51 H51B 117.3 . . ?
H51A C51 H51B 100.7 . . ?
C52 C51 H51C 117.2 . . ?
H51A C51 H51C 100.6 . . ?
H51B C51 H51C 100.7 . . ?
C53 C52 C51 141(5) . . ?
C53 C52 H52A 101.8 . . ?
C51 C52 H52A 101.9 . . ?
C53 C52 H52B 101.9 . . ?
C51 C52 H52B 101.8 . . ?
H52A C52 H52B 104.7 . . ?
C54 C53 C52 160(4) . . ?
C54 C53 H53A 96.2 . . ?
C52 C53 H53A 96.2 . . ?
C54 C53 H53B 96.1 . . ?
C52 C53 H53B 96.2 . . ?
H53A C53 H53B 103.4 . . ?
C53 C54 C55 106.26(11) . . ?
C53 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
C53 C54 H54B 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C54 C55 C56 164(4) . . ?
C54 C55 H55A 95.1 . . ?
C56 C55 H55A 94.9 . . ?
C54 C55 H55B 95.0 . . ?
C56 C55 H55B 95.3 . . ?
H55A C55 H55B 103.2 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 109.1 . . ?
C55 C56 H56C 110.0 . . ?
H56A C56 H56C 109.1 . . ?
H56B C56 H56C 109.1 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 119.9 . . ?
C62 C57 C58 120.0 . . ?
C62 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C62 C61 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C59 C58 120.00(5) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.077

