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

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

data_4-BPh4
_database_code_depnum_ccdc_archive 'CCDC 1982775'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H71 B2 Co N7'
_chemical_formula_weight         1198.97

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.1936(4)
_cell_length_b                   13.4238(5)
_cell_length_c                   18.4168(6)
_cell_angle_alpha                95.402(2)
_cell_angle_beta                 94.625(2)
_cell_angle_gamma                98.023(2)
_cell_volume                     3200.92(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6255
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      20.914

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.319
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45066
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.116
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13058
_reflns_number_gt                7692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0734P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13058
_refine_ls_number_parameters     802
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

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 0.79637(3) 0.81693(3) 0.73721(2) 0.04226(12) Uani 1 1 d . . . . .
N1 N 0.75385(16) 0.94837(16) 0.81120(12) 0.0499(6) Uani 1 1 d . . . . .
N2 N 0.64631(16) 0.76387(18) 0.76652(12) 0.0535(6) Uani 1 1 d . . . . .
N3 N 0.82446(17) 0.77408(18) 0.86042(12) 0.0535(6) Uani 1 1 d . . . . .
N4 N 0.93165(18) 0.96061(18) 0.74497(12) 0.0552(6) Uani 1 1 d . . . . .
N5 N 0.75337(16) 0.86636(17) 0.62739(11) 0.0483(6) Uani 1 1 d . . . . .
N6 N 0.72502(16) 0.67334(16) 0.66168(11) 0.0477(6) Uani 1 1 d . . . . .
N7 N 0.91655(16) 0.72674(16) 0.72413(11) 0.0453(5) Uani 1 1 d . . . . .
B1 B 0.2825(2) 0.7192(2) 0.53288(17) 0.0484(8) Uani 1 1 d . . . . .
B2 B 0.2761(2) 0.7136(2) 0.03482(15) 0.0398(7) Uani 1 1 d . . . . .
C1 C 0.7966(2) 1.0464(2) 0.78885(17) 0.0590(8) Uani 1 1 d . . . . .
H1A H 0.791594 1.099569 0.827287 0.071 Uiso 1 1 calc R U . . .
H1B H 0.756771 1.059252 0.745008 0.071 Uiso 1 1 calc R U . . .
C2 C 0.9064(2) 1.0482(2) 0.77412(14) 0.0526(7) Uani 1 1 d . . . . .
C3 C 0.9753(3) 1.1367(3) 0.78702(17) 0.0723(9) Uani 1 1 d . . . . .
H3 H 0.955911 1.195424 0.809164 0.087 Uiso 1 1 calc R U . . .
C4 C 1.0731(3) 1.1365(3) 0.7665(2) 0.0932(12) Uani 1 1 d . . . . .
H4 H 1.121197 1.195006 0.774759 0.112 Uiso 1 1 calc R U . . .
C5 C 1.0987(3) 1.0491(4) 0.7338(2) 0.0881(12) Uani 1 1 d . . . . .
H5 H 1.163947 1.047665 0.718326 0.106 Uiso 1 1 calc R U . . .
C6 C 1.0267(3) 0.9633(3) 0.72403(17) 0.0701(9) Uani 1 1 d . . . . .
H6 H 1.044900 0.904178 0.701732 0.084 Uiso 1 1 calc R U . . .
C7 C 0.7956(2) 0.9446(2) 0.88752(15) 0.0573(8) Uani 1 1 d . . . . .
H7A H 0.756189 0.981544 0.920057 0.069 Uiso 1 1 calc R U . . .
H7B H 0.865992 0.978892 0.894096 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7940(2) 0.8406(2) 0.90928(15) 0.0575(8) Uani 1 1 d . . . . .
C9 C 0.7694(3) 0.8177(3) 0.97711(19) 0.0951(13) Uani 1 1 d . . . . .
H9 H 0.747554 0.865704 1.009624 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7776(5) 0.7234(4) 0.9963(3) 0.1328(18) Uani 1 1 d . U . . .
H10 H 0.761165 0.706256 1.042141 0.159 Uiso 1 1 calc R U . . .
C11 C 0.8101(4) 0.6544(3) 0.9477(2) 0.1185(16) Uani 1 1 d . . . . .
H11 H 0.816627 0.589744 0.959850 0.142 Uiso 1 1 calc R U . . .
C12 C 0.8330(3) 0.6826(3) 0.88037(19) 0.0754(10) Uani 1 1 d . . . . .
H12 H 0.855389 0.635728 0.847258 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6403(2) 0.9356(2) 0.80597(19) 0.0726(9) Uani 1 1 d . . . . .
H13A H 0.614409 0.959732 0.761055 0.087 Uiso 1 1 calc R U . . .
H13B H 0.618240 0.975404 0.846910 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5977(2) 0.8268(3) 0.80666(18) 0.0691(9) Uani 1 1 d . . . . .
C15 C 0.5157(3) 0.7908(4) 0.8433(2) 0.1118(15) Uani 1 1 d . . . . .
H15 H 0.482668 0.834777 0.871821 0.134 Uiso 1 1 calc R U . . .
C16 C 0.4839(3) 0.6887(4) 0.8367(3) 0.1276(18) Uani 1 1 d . . . . .
H16 H 0.428838 0.662738 0.861157 0.153 Uiso 1 1 calc R U . . .
C17 C 0.5326(3) 0.6240(3) 0.7942(2) 0.0977(13) Uani 1 1 d . . . . .
H17 H 0.510652 0.554555 0.789084 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6148(2) 0.6644(2) 0.75934(16) 0.0623(8) Uani 1 1 d . . . . .
C19 C 0.6761(2) 0.6052(2) 0.71121(16) 0.0601(8) Uani 1 1 d . . . . .
H19A H 0.728197 0.578656 0.740799 0.072 Uiso 1 1 calc R U . . .
H19B H 0.631615 0.548797 0.682993 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6480(2) 0.7020(2) 0.60752(16) 0.0596(8) Uani 1 1 d . . . . .
H20A H 0.585530 0.710331 0.630266 0.072 Uiso 1 1 calc R U . . .
H20B H 0.631318 0.649001 0.567034 0.072 Uiso 1 1 calc R U . . .
C21 C 0.69044(19) 0.7984(2) 0.57988(14) 0.0509(7) Uani 1 1 d . . . . .
C22 C 0.6628(2) 0.8168(3) 0.50896(17) 0.0686(9) Uani 1 1 d . . . . .
H22 H 0.619898 0.767625 0.477395 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6987(3) 0.9076(3) 0.48531(19) 0.0794(10) Uani 1 1 d . . . . .
H23 H 0.679939 0.921510 0.437972 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7632(3) 0.9777(3) 0.53332(18) 0.0733(9) Uani 1 1 d . . . . .
H24 H 0.789175 1.040174 0.519071 0.088 Uiso 1 1 calc R U . . .
C25 C 0.7884(2) 0.9539(2) 0.60224(16) 0.0594(8) Uani 1 1 d . . . . .
H25 H 0.832784 1.001757 0.633905 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8050(2) 0.6310(2) 0.62426(14) 0.0554(7) Uani 1 1 d . . . . .
H26A H 0.813291 0.661162 0.578867 0.066 Uiso 1 1 calc R U . . .
H26B H 0.784413 0.558701 0.612148 0.066 Uiso 1 1 calc R U . . .
C27 C 0.9058(2) 0.64976(19) 0.67094(13) 0.0421(6) Uani 1 1 d . . . . .
C28 C 0.9830(2) 0.5935(2) 0.65829(14) 0.0522(7) Uani 1 1 d . . . . .
H28 H 0.973039 0.540652 0.620742 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0744(2) 0.6151(2) 0.70096(16) 0.0564(7) Uani 1 1 d . . . . .
H29 H 1.127975 0.578815 0.691987 0.068 Uiso 1 1 calc R U . . .
C30 C 1.0857(2) 0.6913(2) 0.75715(15) 0.0555(7) Uani 1 1 d . . . . .
H30 H 1.146820 0.706687 0.787568 0.067 Uiso 1 1 calc R U . . .
C31 C 1.0059(2) 0.7445(2) 0.76802(14) 0.0515(7) Uani 1 1 d . . . . .
H31 H 1.013426 0.794918 0.807158 0.062 Uiso 1 1 calc R U . . .
C32 C 0.3444(2) 0.8117(2) 0.59232(14) 0.0499(7) Uani 1 1 d . . . . .
C33 C 0.4237(2) 0.8831(2) 0.57543(15) 0.0546(7) Uani 1 1 d . . . . .
H33 H 0.448208 0.874386 0.529666 0.066 Uiso 1 1 calc R U . . .
C34 C 0.4676(2) 0.9661(2) 0.62322(17) 0.0662(8) Uani 1 1 d . . . . .
H34 H 0.520230 1.011593 0.608898 0.079 Uiso 1 1 calc R U . . .
C35 C 0.4350(3) 0.9824(3) 0.69103(19) 0.0717(9) Uani 1 1 d . . . . .
H35 H 0.463042 1.039470 0.722646 0.086 Uiso 1 1 calc R U . . .
C36 C 0.3602(3) 0.9127(3) 0.71123(17) 0.0761(10) Uani 1 1 d . . . . .
H36 H 0.338253 0.921437 0.757831 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3164(2) 0.8292(3) 0.66351(16) 0.0679(9) Uani 1 1 d . . . . .
H37 H 0.266163 0.782691 0.679463 0.081 Uiso 1 1 calc R U . . .
C38 C 0.2574(2) 0.6140(2) 0.57013(14) 0.0497(7) Uani 1 1 d . . . . .
C39 C 0.3186(2) 0.5879(3) 0.62907(16) 0.0623(8) Uani 1 1 d . . . . .
H39 H 0.373685 0.634952 0.650783 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3005(3) 0.4946(3) 0.65657(19) 0.0743(10) Uani 1 1 d . . . . .
H40 H 0.342584 0.480365 0.696077 0.089 Uiso 1 1 calc R U . . .
C41 C 0.2199(3) 0.4237(3) 0.6248(2) 0.0782(11) Uani 1 1 d . . . . .
H41 H 0.207650 0.360804 0.642417 0.094 Uiso 1 1 calc R U . . .
C42 C 0.1575(3) 0.4461(2) 0.56694(19) 0.0718(10) Uani 1 1 d . . . . .
H42 H 0.102927 0.398301 0.545335 0.086 Uiso 1 1 calc R U . . .
C43 C 0.1758(2) 0.5392(2) 0.54097(15) 0.0578(8) Uani 1 1 d . . . . .
H43 H 0.131916 0.553082 0.502320 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1729(2) 0.7530(2) 0.50157(14) 0.0481(7) Uani 1 1 d . . . . .
C45 C 0.1137(2) 0.8055(2) 0.54604(17) 0.0660(8) Uani 1 1 d . . . . .
H45 H 0.136625 0.822006 0.595374 0.079 Uiso 1 1 calc R U . . .
C46 C 0.0222(3) 0.8344(3) 0.5202(2) 0.0838(11) Uani 1 1 d . . . . .
H46 H -0.015228 0.868539 0.552368 0.101 Uiso 1 1 calc R U . . .
C47 C -0.0138(3) 0.8134(3) 0.4482(2) 0.0809(10) Uani 1 1 d . . . . .
H47 H -0.073707 0.835776 0.430510 0.097 Uiso 1 1 calc R U . . .
C48 C 0.0398(3) 0.7590(3) 0.4025(2) 0.0813(10) Uani 1 1 d . . . . .
H48 H 0.015187 0.741928 0.353552 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1304(2) 0.7292(2) 0.42919(16) 0.0642(8) Uani 1 1 d . . . . .
H49 H 0.164898 0.691275 0.397178 0.077 Uiso 1 1 calc R U . . .
C50 C 0.3554(2) 0.6980(2) 0.46543(13) 0.0460(6) Uani 1 1 d . . . . .
C51 C 0.3668(2) 0.7607(2) 0.40937(15) 0.0567(7) Uani 1 1 d . . . . .
H51 H 0.329933 0.814849 0.408794 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4311(2) 0.7456(3) 0.35440(15) 0.0634(8) Uani 1 1 d . . . . .
H52 H 0.436010 0.788802 0.317805 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4873(2) 0.6666(3) 0.35419(16) 0.0628(8) Uani 1 1 d . . . . .
H53 H 0.530476 0.656174 0.317573 0.075 Uiso 1 1 calc R U . . .
C54 C 0.4791(2) 0.6034(2) 0.40854(16) 0.0571(8) Uani 1 1 d . . . . .
H54 H 0.517593 0.550421 0.409428 0.069 Uiso 1 1 calc R U . . .
C55 C 0.4134(2) 0.6190(2) 0.46200(15) 0.0506(7) Uani 1 1 d . . . . .
H55 H 0.407619 0.574178 0.497539 0.061 Uiso 1 1 calc R U . . .
C56 C 0.39101(19) 0.76976(19) 0.07081(13) 0.0432(6) Uani 1 1 d . . . . .
C57 C 0.4517(2) 0.7230(2) 0.11969(15) 0.0565(7) Uani 1 1 d . . . . .
H57 H 0.425188 0.659865 0.132545 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5495(2) 0.7667(3) 0.14963(17) 0.0657(9) Uani 1 1 d . . . . .
H58 H 0.586348 0.733214 0.182276 0.079 Uiso 1 1 calc R U . . .
C59 C 0.5921(2) 0.8590(3) 0.13137(18) 0.0663(9) Uani 1 1 d . . . . .
H59 H 0.658294 0.887735 0.150393 0.080 Uiso 1 1 calc R U . . .
C60 C 0.5357(2) 0.9081(2) 0.08475(17) 0.0623(8) Uani 1 1 d . . . . .
H60 H 0.563298 0.971031 0.072124 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4374(2) 0.8644(2) 0.05620(14) 0.0511(7) Uani 1 1 d . . . . .
H61 H 0.400417 0.900456 0.025510 0.061 Uiso 1 1 calc R U . . .
C62 C 0.21136(18) 0.79287(18) -0.00530(13) 0.0389(6) Uani 1 1 d . . . . .
C63 C 0.2466(2) 0.8396(2) -0.06541(14) 0.0477(7) Uani 1 1 d . . . . .
H63 H 0.307265 0.823851 -0.082858 0.057 Uiso 1 1 calc R U . . .
C64 C 0.1958(2) 0.9078(2) -0.09997(15) 0.0543(7) Uani 1 1 d . . . . .
H64 H 0.223573 0.938047 -0.138737 0.065 Uiso 1 1 calc R U . . .
C65 C 0.1046(2) 0.9311(2) -0.07749(16) 0.0577(8) Uani 1 1 d . . . . .
H65 H 0.070362 0.977417 -0.100289 0.069 Uiso 1 1 calc R U . . .
C66 C 0.0650(2) 0.8844(2) -0.02051(15) 0.0563(8) Uani 1 1 d . . . . .
H66 H 0.002318 0.897758 -0.005196 0.068 Uiso 1 1 calc R U . . .
C67 C 0.11821(19) 0.8176(2) 0.01411(13) 0.0459(6) Uani 1 1 d . . . . .
H67 H 0.089618 0.787614 0.052716 0.055 Uiso 1 1 calc R U . . .
C68 C 0.2089(2) 0.6649(2) 0.09774(14) 0.0461(6) Uani 1 1 d . . . . .
C69 C 0.2336(2) 0.6865(2) 0.17285(15) 0.0619(8) Uani 1 1 d . . . . .
H69 H 0.293871 0.729842 0.189856 0.074 Uiso 1 1 calc R U . . .
C70 C 0.1716(4) 0.6457(3) 0.22367(19) 0.0878(12) Uani 1 1 d . . . . .
H70 H 0.191030 0.661841 0.273530 0.105 Uiso 1 1 calc R U . . .
C71 C 0.0829(4) 0.5824(3) 0.2008(3) 0.0986(14) Uani 1 1 d . . . . .
H71 H 0.041621 0.554766 0.234651 0.118 Uiso 1 1 calc R U . . .
C72 C 0.0552(3) 0.5600(3) 0.1278(2) 0.0971(13) Uani 1 1 d . . . . .
H72 H -0.006072 0.517896 0.111347 0.117 Uiso 1 1 calc R U . . .
C73 C 0.1177(3) 0.5997(2) 0.07830(18) 0.0721(9) Uani 1 1 d . . . . .
H73 H 0.097573 0.581719 0.028685 0.086 Uiso 1 1 calc R U . . .
C74 C 0.28805(18) 0.61998(18) -0.02725(13) 0.0390(6) Uani 1 1 d . . . . .
C75 C 0.3626(2) 0.5586(2) -0.02196(18) 0.0743(10) Uani 1 1 d . . . . .
H75 H 0.411467 0.572085 0.018369 0.089 Uiso 1 1 calc R U . . .
C76 C 0.3696(3) 0.4779(3) -0.0728(2) 0.0860(12) Uani 1 1 d . . . . .
H76 H 0.421490 0.438534 -0.065511 0.103 Uiso 1 1 calc R U . . .
C77 C 0.3019(2) 0.4558(2) -0.13297(16) 0.0633(8) Uani 1 1 d . . . . .
H77 H 0.306911 0.402375 -0.167845 0.076 Uiso 1 1 calc R U . . .
C78 C 0.2263(2) 0.5138(2) -0.14111(16) 0.0627(8) Uani 1 1 d . . . . .
H78 H 0.178591 0.500056 -0.182093 0.075 Uiso 1 1 calc R U . . .
C79 C 0.2195(2) 0.5931(2) -0.08909(15) 0.0549(7) Uani 1 1 d . . . . .
H79 H 0.165893 0.630419 -0.096058 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.138(2) . ?
Co1 N7 2.140(2) . ?
Co1 N5 2.242(2) . ?
Co1 N1 2.287(2) . ?
Co1 N6 2.305(2) . ?
Co1 N3 2.406(2) . ?
Co1 N4 2.423(2) . ?
N1 C1 1.466(3) . ?
N1 C7 1.476(3) . ?
N1 C13 1.478(3) . ?
N2 C18 1.333(4) . ?
N2 C14 1.335(4) . ?
N3 C12 1.331(4) . ?
N3 C8 1.333(3) . ?
N4 C6 1.338(4) . ?
N4 C2 1.342(3) . ?
N5 C25 1.340(3) . ?
N5 C21 1.344(3) . ?
N6 C26 1.457(3) . ?
N6 C19 1.474(3) . ?
N6 C20 1.481(3) . ?
N7 C27 1.339(3) . ?
N7 C31 1.353(3) . ?
B1 C38 1.632(4) . ?
B1 C44 1.651(4) . ?
B1 C32 1.651(4) . ?
B1 C50 1.659(4) . ?
B2 C68 1.644(4) . ?
B2 C62 1.646(4) . ?
B2 C74 1.650(4) . ?
B2 C56 1.653(4) . ?
C1 C2 1.492(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.374(5) . ?
C4 C5 1.365(5) . ?
C5 C6 1.375(5) . ?
C7 C8 1.487(4) . ?
C8 C9 1.367(4) . ?
C9 C10 1.361(5) . ?
C10 C11 1.364(6) . ?
C11 C12 1.375(5) . ?
C13 C14 1.492(4) . ?
C14 C15 1.376(5) . ?
C15 C16 1.367(6) . ?
C16 C17 1.374(6) . ?
C17 C18 1.376(4) . ?
C18 C19 1.495(4) . ?
C20 C21 1.488(4) . ?
C21 C22 1.382(4) . ?
C22 C23 1.368(4) . ?
C23 C24 1.375(5) . ?
C24 C25 1.364(4) . ?
C26 C27 1.500(4) . ?
C27 C28 1.372(4) . ?
C28 C29 1.365(4) . ?
C29 C30 1.368(4) . ?
C30 C31 1.370(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.398(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.362(4) . ?
C35 C36 1.362(5) . ?
C36 C37 1.385(4) . ?
C38 C43 1.400(4) . ?
C38 C39 1.400(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.375(5) . ?
C41 C42 1.376(5) . ?
C42 C43 1.378(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.394(4) . ?
C45 C46 1.380(4) . ?
C46 C47 1.361(5) . ?
C47 C48 1.366(5) . ?
C48 C49 1.381(4) . ?
C50 C55 1.392(4) . ?
C50 C51 1.397(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.376(4) . ?
C53 C54 1.373(4) . ?
C54 C55 1.384(4) . ?
C56 C61 1.392(4) . ?
C56 C57 1.406(4) . ?
C57 C58 1.388(4) . ?
C58 C59 1.371(4) . ?
C59 C60 1.366(4) . ?
C60 C61 1.386(4) . ?
C62 C67 1.382(3) . ?
C62 C63 1.403(3) . ?
C63 C64 1.380(4) . ?
C64 C65 1.370(4) . ?
C65 C66 1.374(4) . ?
C66 C67 1.384(4) . ?
C68 C73 1.386(4) . ?
C68 C69 1.389(4) . ?
C69 C70 1.393(5) . ?
C70 C71 1.358(5) . ?
C71 C72 1.359(5) . ?
C72 C73 1.373(4) . ?
C74 C75 1.372(4) . ?
C74 C79 1.382(3) . ?
C75 C76 1.382(4) . ?
C76 C77 1.348(4) . ?
C77 C78 1.356(4) . ?
C78 C79 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N7 125.34(9) . . ?
N2 Co1 N5 99.39(8) . . ?
N7 Co1 N5 107.30(8) . . ?
N2 Co1 N1 75.00(8) . . ?
N7 Co1 N1 141.46(8) . . ?
N5 Co1 N1 99.58(8) . . ?
N2 Co1 N6 70.03(8) . . ?
N7 Co1 N6 73.51(8) . . ?
N5 Co1 N6 73.06(8) . . ?
N1 Co1 N6 142.24(8) . . ?
N2 Co1 N3 75.28(8) . . ?
N7 Co1 N3 80.05(8) . . ?
N5 Co1 N3 172.63(8) . . ?
N1 Co1 N3 74.27(8) . . ?
N6 Co1 N3 109.18(8) . . ?
N2 Co1 N4 145.39(9) . . ?
N7 Co1 N4 85.45(8) . . ?
N5 Co1 N4 83.43(8) . . ?
N1 Co1 N4 70.53(8) . . ?
N6 Co1 N4 141.53(8) . . ?
N3 Co1 N4 98.04(7) . . ?
C1 N1 C7 107.6(2) . . ?
C1 N1 C13 111.1(2) . . ?
C7 N1 C13 110.2(2) . . ?
C1 N1 Co1 111.47(16) . . ?
C7 N1 Co1 110.00(16) . . ?
C13 N1 Co1 106.53(16) . . ?
C18 N2 C14 120.7(3) . . ?
C18 N2 Co1 118.28(19) . . ?
C14 N2 Co1 119.12(19) . . ?
C12 N3 C8 117.4(3) . . ?
C12 N3 Co1 126.5(2) . . ?
C8 N3 Co1 112.08(19) . . ?
C6 N4 C2 116.8(3) . . ?
C6 N4 Co1 128.5(2) . . ?
C2 N4 Co1 114.69(19) . . ?
C25 N5 C21 116.2(2) . . ?
C25 N5 Co1 127.11(18) . . ?
C21 N5 Co1 116.53(18) . . ?
C26 N6 C19 112.7(2) . . ?
C26 N6 C20 110.1(2) . . ?
C19 N6 C20 111.4(2) . . ?
C26 N6 Co1 109.77(15) . . ?
C19 N6 Co1 104.49(15) . . ?
C20 N6 Co1 108.06(16) . . ?
C27 N7 C31 117.2(2) . . ?
C27 N7 Co1 120.46(16) . . ?
C31 N7 Co1 122.33(17) . . ?
C38 B1 C44 108.7(2) . . ?
C38 B1 C32 111.9(2) . . ?
C44 B1 C32 108.5(2) . . ?
C38 B1 C50 107.7(2) . . ?
C44 B1 C50 111.1(2) . . ?
C32 B1 C50 109.0(2) . . ?
C68 B2 C62 108.9(2) . . ?
C68 B2 C74 107.5(2) . . ?
C62 B2 C74 108.08(19) . . ?
C68 B2 C56 111.0(2) . . ?
C62 B2 C56 111.5(2) . . ?
C74 B2 C56 109.8(2) . . ?
N1 C1 C2 111.1(2) . . ?
N4 C2 C3 123.0(3) . . ?
N4 C2 C1 116.0(2) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 118.7(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C6 119.0(4) . . ?
N4 C6 C5 123.3(3) . . ?
N1 C7 C8 114.2(2) . . ?
N3 C8 C9 122.8(3) . . ?
N3 C8 C7 115.5(2) . . ?
C9 C8 C7 121.5(3) . . ?
C10 C9 C8 118.9(4) . . ?
C9 C10 C11 119.4(4) . . ?
C10 C11 C12 118.4(4) . . ?
N3 C12 C11 123.0(4) . . ?
N1 C13 C14 110.0(2) . . ?
N2 C14 C15 121.1(3) . . ?
N2 C14 C13 113.5(3) . . ?
C15 C14 C13 125.4(3) . . ?
C16 C15 C14 118.3(4) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C18 118.4(4) . . ?
N2 C18 C17 120.9(3) . . ?
N2 C18 C19 113.8(2) . . ?
C17 C18 C19 125.3(3) . . ?
N6 C19 C18 108.2(2) . . ?
N6 C20 C21 109.5(2) . . ?
N5 C21 C22 122.5(3) . . ?
N5 C21 C20 117.0(2) . . ?
C22 C21 C20 120.4(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C24 118.3(3) . . ?
C25 C24 C23 118.7(3) . . ?
N5 C25 C24 124.4(3) . . ?
N6 C26 C27 111.4(2) . . ?
N7 C27 C28 122.3(2) . . ?
N7 C27 C26 115.8(2) . . ?
C28 C27 C26 121.9(2) . . ?
C29 C28 C27 119.8(3) . . ?
C28 C29 C30 118.8(3) . . ?
C29 C30 C31 119.1(3) . . ?
N7 C31 C30 122.7(3) . . ?
C33 C32 C37 113.9(3) . . ?
C33 C32 B1 123.8(2) . . ?
C37 C32 B1 122.2(2) . . ?
C34 C33 C32 123.3(3) . . ?
C35 C34 C33 120.9(3) . . ?
C34 C35 C36 118.1(3) . . ?
C35 C36 C37 121.0(3) . . ?
C36 C37 C32 122.7(3) . . ?
C43 C38 C39 114.9(3) . . ?
C43 C38 B1 121.3(3) . . ?
C39 C38 B1 123.6(3) . . ?
C40 C39 C38 122.9(3) . . ?
C41 C40 C39 119.5(3) . . ?
C40 C41 C42 119.7(3) . . ?
C41 C42 C43 120.0(3) . . ?
C42 C43 C38 123.0(3) . . ?
C45 C44 C49 114.2(3) . . ?
C45 C44 B1 122.5(2) . . ?
C49 C44 B1 123.3(2) . . ?
C46 C45 C44 122.8(3) . . ?
C47 C46 C45 120.8(3) . . ?
C46 C47 C48 118.7(3) . . ?
C47 C48 C49 119.9(3) . . ?
C48 C49 C44 123.4(3) . . ?
C55 C50 C51 114.8(2) . . ?
C55 C50 B1 122.6(2) . . ?
C51 C50 B1 122.6(2) . . ?
C52 C51 C50 122.8(3) . . ?
C53 C52 C51 119.9(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 119.6(3) . . ?
C54 C55 C50 123.5(3) . . ?
C61 C56 C57 113.8(2) . . ?
C61 C56 B2 124.9(2) . . ?
C57 C56 B2 121.3(2) . . ?
C58 C57 C56 123.0(3) . . ?
C59 C58 C57 120.4(3) . . ?
C60 C59 C58 118.8(3) . . ?
C59 C60 C61 120.2(3) . . ?
C60 C61 C56 123.8(3) . . ?
C67 C62 C63 113.8(2) . . ?
C67 C62 B2 124.9(2) . . ?
C63 C62 B2 121.3(2) . . ?
C64 C63 C62 123.3(3) . . ?
C65 C64 C63 120.4(3) . . ?
C64 C65 C66 118.5(3) . . ?
C65 C66 C67 120.1(3) . . ?
C62 C67 C66 123.9(3) . . ?
C73 C68 C69 114.1(3) . . ?
C73 C68 B2 120.8(2) . . ?
C69 C68 B2 125.1(2) . . ?
C68 C69 C70 122.5(3) . . ?
C71 C70 C69 120.3(3) . . ?
C72 C71 C70 119.1(3) . . ?
C71 C72 C73 119.9(4) . . ?
C72 C73 C68 124.0(3) . . ?
C75 C74 C79 113.1(2) . . ?
C75 C74 B2 124.5(2) . . ?
C79 C74 B2 122.3(2) . . ?
C74 C75 C76 124.1(3) . . ?
C77 C76 C75 120.5(3) . . ?
C76 C77 C78 118.1(3) . . ?
C77 C78 C79 120.6(3) . . ?
C78 C79 C74 123.6(3) . . ?

_refine_diff_density_max         0.313
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.086

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

data_2-ClO4
_database_code_depnum_ccdc_archive 'CCDC 1982776'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 Cl2 Co N7 O9'
_chemical_formula_weight         777.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.1032(15)
_cell_length_b                   13.3310(11)
_cell_length_c                   29.071(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7015.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5027
_cell_measurement_theta_min      2.359
_cell_measurement_theta_max      21.547

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33463
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6163
_reflns_number_gt                3232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_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)+35.4261P] 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         6163
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 0.02579(4) 0.81668(6) 0.12251(3) 0.0432(2) Uani 1 1 d . . . . .
N1 N 0.1521(2) 0.8207(4) 0.12142(18) 0.0460(12) Uani 1 1 d . . . . .
N2 N 0.0626(3) 0.8140(4) 0.19844(17) 0.0450(12) Uani 1 1 d . . . . .
N3 N 0.0525(3) 0.9696(3) 0.13624(17) 0.0435(12) Uani 1 1 d . . . . .
N4 N 0.0619(3) 0.6724(4) 0.09365(19) 0.0559(14) Uani 1 1 d . . . . .
N5 N -0.0790(3) 0.9117(3) 0.11151(17) 0.0445(13) Uani 1 1 d . . . . .
N6 N -0.0654(3) 0.7332(4) 0.15335(18) 0.0480(13) Uani 1 1 d . . . . .
N7 N 0.0041(3) 0.8377(4) 0.0374(2) 0.0712(18) Uani 1 1 d . . . . .
O1 O 0.0899(4) 0.5344(5) 0.2331(3) 0.149(3) Uani 1 1 d . . . . .
O2 O 0.1652(14) 0.424(3) 0.2518(10) 0.194(17) Uani 0.41(2) 1 d . . P A 2
O2' O 0.1463(7) 0.3848(7) 0.2166(8) 0.125(8) Uani 0.59(2) 1 d . . P A 1
O3 O 0.2128(4) 0.5304(6) 0.2122(4) 0.191(4) Uani 1 1 d . . . . .
O4 O 0.1335(8) 0.4841(15) 0.1702(3) 0.325(9) Uani 1 1 d . . . . .
O5 O 0.2827(5) 0.1363(7) 0.4214(2) 0.166(4) Uani 1 1 d . . . . .
O6 O 0.2633(5) 0.2494(6) 0.4780(3) 0.165(3) Uani 1 1 d . . . . .
O7 O 0.1729(15) 0.162(3) 0.4663(13) 0.188(18) Uani 0.41(2) 1 d . . P A 2
O7' O 0.1710(8) 0.1356(18) 0.4531(8) 0.145(10) Uani 0.59(2) 1 d . . P A 1
O8 O 0.2706(3) 0.0786(4) 0.49562(19) 0.0998(19) Uani 1 1 d . . . . .
O9 O 0.3472(8) 0.4177(14) 0.4132(6) 0.082(5) Uani 0.41(2) 1 d . . P A 2
O9' O 0.3590(6) 0.3403(16) 0.3984(5) 0.111(7) Uani 0.59(2) 1 d . . P A 1
Cl1 Cl 0.14839(10) 0.48382(15) 0.21508(7) 0.0673(5) Uani 1 1 d . . . . .
Cl2 Cl 0.24574(13) 0.14824(18) 0.46238(8) 0.0834(6) Uani 1 1 d . . . . .
C1 C 0.1786(3) 0.7761(5) 0.1644(2) 0.0559(18) Uani 1 1 d . . . . .
H1A H 0.229732 0.795301 0.169071 0.067 Uiso 1 1 calc R U . . .
H1B H 0.176897 0.703620 0.161690 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1349(3) 0.8068(4) 0.2053(2) 0.0445(15) Uani 1 1 d . . . . .
C3 C 0.1662(4) 0.8224(5) 0.2474(3) 0.0601(18) Uani 1 1 d . . . . .
H3 H 0.217193 0.817903 0.250716 0.072 Uiso 1 1 calc R U . . .
C4 C 0.1235(4) 0.8443(5) 0.2845(3) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.144326 0.853845 0.313406 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0489(4) 0.8518(5) 0.2779(2) 0.0611(19) Uani 1 1 d . . . . .
H5 H 0.017523 0.867055 0.302261 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0216(4) 0.8364(4) 0.2346(2) 0.0522(16) Uani 1 1 d . . . . .
H6 H -0.029189 0.841989 0.230281 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1770(3) 0.9260(5) 0.1171(2) 0.0571(18) Uani 1 1 d . . . . .
H7A H 0.182137 0.942816 0.084774 0.069 Uiso 1 1 calc R U . . .
H7B H 0.225077 0.933253 0.131450 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1237(3) 0.9972(4) 0.1392(2) 0.0467(16) Uani 1 1 d . . . . .
C9 C 0.1428(4) 1.0879(5) 0.1588(2) 0.0605(19) Uani 1 1 d . . . . .
H9 H 0.192008 1.107625 0.160245 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0883(5) 1.1485(5) 0.1760(3) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.100417 1.208767 0.190275 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0159(4) 1.1201(5) 0.1723(2) 0.064(2) Uani 1 1 d . . . . .
H11 H -0.021645 1.161770 0.182892 0.077 Uiso 1 1 calc R U . . .
C12 C -0.0007(3) 1.0285(4) 0.1525(2) 0.0469(16) Uani 1 1 d . . . . .
C13 C 0.1765(4) 0.7605(5) 0.0826(2) 0.0594(19) Uani 1 1 d . . . . .
H13A H 0.228187 0.743485 0.086443 0.071 Uiso 1 1 calc R U . . .
H13B H 0.171702 0.799409 0.054515 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1320(4) 0.6662(5) 0.0783(2) 0.0575(18) Uani 1 1 d . . . . .
C15 C 0.1577(5) 0.5827(6) 0.0562(3) 0.081(2) Uani 1 1 d . . . . .
H15 H 0.206499 0.580042 0.046286 0.097 Uiso 1 1 calc R U . . .
C16 C 0.1123(6) 0.5042(7) 0.0486(3) 0.099(3) Uani 1 1 d . . . . .
H16 H 0.129943 0.446837 0.034124 0.119 Uiso 1 1 calc R U . . .
C17 C 0.0410(6) 0.5094(6) 0.0623(3) 0.100(3) Uani 1 1 d . . . . .
H17 H 0.008336 0.457127 0.056537 0.121 Uiso 1 1 calc R U . . .
C18 C 0.0185(5) 0.5939(6) 0.0849(3) 0.077(2) Uani 1 1 d . . . . .
H18 H -0.030311 0.596811 0.094838 0.093 Uiso 1 1 calc R U . . .
C19 C -0.0772(3) 0.9869(5) 0.1485(2) 0.0519(17) Uani 1 1 d . . . . .
H19A H -0.091589 0.956093 0.177399 0.062 Uiso 1 1 calc R U . . .
H19B H -0.111711 1.040477 0.141765 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1450(3) 0.8480(5) 0.1144(2) 0.0543(18) Uani 1 1 d . . . . .
H20A H -0.155582 0.820056 0.084339 0.065 Uiso 1 1 calc R U . . .
H20B H -0.186925 0.888481 0.123685 0.065 Uiso 1 1 calc R U . . .
C21 C -0.1347(3) 0.7655(5) 0.1478(2) 0.0465(16) Uani 1 1 d . . . . .
C22 C -0.1926(4) 0.7207(6) 0.1703(3) 0.069(2) Uani 1 1 d . . . . .
H22 H -0.240384 0.744054 0.165550 0.082 Uiso 1 1 calc R U . . .
C23 C -0.1808(5) 0.6426(6) 0.1994(3) 0.082(3) Uani 1 1 d . . . . .
H23 H -0.220114 0.612283 0.214637 0.099 Uiso 1 1 calc R U . . .
C24 C -0.1103(5) 0.6097(5) 0.2059(3) 0.075(2) Uani 1 1 d . . . . .
H24 H -0.100607 0.557022 0.226019 0.090 Uiso 1 1 calc R U . . .
C25 C -0.0540(4) 0.6549(5) 0.1825(2) 0.064(2) Uani 1 1 d . . . . .
H25 H -0.006151 0.631367 0.186643 0.077 Uiso 1 1 calc R U . . .
C26 C -0.0765(4) 0.9633(5) 0.0669(2) 0.0573(18) Uani 1 1 d . . . . .
H26A H -0.041349 1.018024 0.068450 0.069 Uiso 1 1 calc R U . . .
H26B H -0.124747 0.991471 0.060211 0.069 Uiso 1 1 calc R U . . .
C27 C -0.0550(4) 0.8940(5) 0.0293(2) 0.0519(17) Uani 1 1 d . . . . .
C28 C -0.0939(4) 0.8907(6) -0.0105(3) 0.069(2) Uani 1 1 d . . . . .
H28 H -0.136368 0.929283 -0.014038 0.083 Uiso 1 1 calc R U . . .
C29 C -0.0700(5) 0.8298(6) -0.0456(3) 0.081(2) Uani 1 1 d . . . . .
H29 H -0.096341 0.826224 -0.073031 0.098 Uiso 1 1 calc R U . . .
C30 C -0.0076(5) 0.7751(6) -0.0399(3) 0.082(3) Uani 1 1 d . . . . .
H30 H 0.011038 0.735247 -0.063437 0.098 Uiso 1 1 calc R U . . .
C31 C 0.0270(5) 0.7809(6) 0.0021(3) 0.085(3) Uani 1 1 d . . . . .
H31 H 0.069378 0.742554 0.006292 0.103 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 N3 2.132(5) . ?
Co1 N6 2.184(5) . ?
Co1 N4 2.198(5) . ?
Co1 N1 2.288(4) . ?
Co1 N5 2.303(5) . ?
Co1 N2 2.306(5) . ?
N1 C13 1.454(8) . ?
N1 C1 1.465(7) . ?
N1 C7 1.480(7) . ?
N2 C6 1.320(7) . ?
N2 C2 1.329(7) . ?
N3 C12 1.331(7) . ?
N3 C8 1.343(7) . ?
N4 C18 1.333(8) . ?
N4 C14 1.348(8) . ?
N5 C20 1.468(7) . ?
N5 C26 1.469(7) . ?
N5 C19 1.471(7) . ?
N6 C21 1.336(7) . ?
N6 C25 1.360(8) . ?
N7 C27 1.327(8) . ?
N7 C31 1.343(9) . ?
O1 Cl1 1.359(6) . ?
O2 Cl1 1.369(18) . ?
O2' Cl1 1.321(10) . ?
O3 Cl1 1.325(6) . ?
O4 Cl1 1.333(10) . ?
O5 Cl2 1.375(7) . ?
O6 Cl2 1.458(8) . ?
O7 Cl2 1.34(2) . ?
O7' Cl2 1.390(14) . ?
O8 Cl2 1.414(5) . ?
C1 C2 1.485(8) . ?
C2 C3 1.363(9) . ?
C3 C4 1.359(10) . ?
C4 C5 1.368(9) . ?
C5 C6 1.370(9) . ?
C7 C8 1.498(8) . ?
C8 C9 1.380(8) . ?
C9 C10 1.371(9) . ?
C10 C11 1.369(9) . ?
C11 C12 1.382(8) . ?
C12 C19 1.495(8) . ?
C13 C14 1.497(9) . ?
C14 C15 1.368(9) . ?
C15 C16 1.348(11) . ?
C16 C17 1.353(11) . ?
C17 C18 1.365(10) . ?
C20 C21 1.477(8) . ?
C21 C22 1.372(9) . ?
C22 C23 1.359(10) . ?
C23 C24 1.364(11) . ?
C24 C25 1.365(10) . ?
C26 C27 1.484(9) . ?
C27 C28 1.355(9) . ?
C28 C29 1.374(10) . ?
C29 C30 1.355(10) . ?
C30 C31 1.373(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N6 125.58(19) . . ?
N3 Co1 N4 147.20(19) . . ?
N6 Co1 N4 86.30(19) . . ?
N3 Co1 N1 75.73(18) . . ?
N6 Co1 N1 140.67(19) . . ?
N4 Co1 N1 73.62(19) . . ?
N3 Co1 N5 71.77(17) . . ?
N6 Co1 N5 73.41(18) . . ?
N4 Co1 N5 132.30(19) . . ?
N1 Co1 N5 143.95(18) . . ?
N3 Co1 N2 76.72(17) . . ?
N6 Co1 N2 79.48(18) . . ?
N4 Co1 N2 105.43(19) . . ?
N1 Co1 N2 74.04(18) . . ?
N5 Co1 N2 112.29(17) . . ?
C13 N1 C1 109.9(5) . . ?
C13 N1 C7 111.4(5) . . ?
C1 N1 C7 111.0(5) . . ?
C13 N1 Co1 107.5(4) . . ?
C1 N1 Co1 107.8(4) . . ?
C7 N1 Co1 109.1(3) . . ?
C6 N2 C2 116.8(6) . . ?
C6 N2 Co1 126.6(4) . . ?
C2 N2 Co1 115.5(4) . . ?
C12 N3 C8 120.7(5) . . ?
C12 N3 Co1 117.8(4) . . ?
C8 N3 Co1 119.5(4) . . ?
C18 N4 C14 116.4(6) . . ?
C18 N4 Co1 125.8(5) . . ?
C14 N4 Co1 117.4(4) . . ?
C20 N5 C26 110.3(5) . . ?
C20 N5 C19 111.7(5) . . ?
C26 N5 C19 109.1(5) . . ?
C20 N5 Co1 110.1(3) . . ?
C26 N5 Co1 110.8(4) . . ?
C19 N5 Co1 104.7(3) . . ?
C21 N6 C25 117.8(6) . . ?
C21 N6 Co1 119.7(4) . . ?
C25 N6 Co1 122.1(4) . . ?
C27 N7 C31 115.5(6) . . ?
O2' Cl1 O3 119.8(7) . . ?
O2' Cl1 O4 91.6(12) . . ?
O3 Cl1 O4 96.6(8) . . ?
O2' Cl1 O1 117.4(7) . . ?
O3 Cl1 O1 118.5(5) . . ?
O4 Cl1 O1 102.6(7) . . ?
O3 Cl1 O2 97.4(16) . . ?
O4 Cl1 O2 144(2) . . ?
O1 Cl1 O2 99.3(10) . . ?
O7 Cl2 O5 124.7(17) . . ?
O5 Cl2 O7' 106.9(11) . . ?
O7 Cl2 O8 110.2(13) . . ?
O5 Cl2 O8 111.2(4) . . ?
O7' Cl2 O8 111.3(9) . . ?
O7 Cl2 O6 93.6(18) . . ?
O5 Cl2 O6 105.7(6) . . ?
O7' Cl2 O6 112.6(11) . . ?
O8 Cl2 O6 109.0(4) . . ?
N1 C1 C2 113.4(5) . . ?
N2 C2 C3 122.2(6) . . ?
N2 C2 C1 115.1(6) . . ?
C3 C2 C1 122.6(6) . . ?
C4 C3 C2 120.6(7) . . ?
C3 C4 C5 117.8(7) . . ?
C4 C5 C6 118.3(7) . . ?
N2 C6 C5 124.2(6) . . ?
N1 C7 C8 111.6(5) . . ?
N3 C8 C9 120.4(6) . . ?
N3 C8 C7 114.7(5) . . ?
C9 C8 C7 124.8(6) . . ?
C10 C9 C8 119.2(6) . . ?
C11 C10 C9 119.8(6) . . ?
C10 C11 C12 119.1(7) . . ?
N3 C12 C11 120.8(6) . . ?
N3 C12 C19 115.1(5) . . ?
C11 C12 C19 124.2(6) . . ?
N1 C13 C14 111.4(5) . . ?
N4 C14 C15 121.7(7) . . ?
N4 C14 C13 115.3(6) . . ?
C15 C14 C13 122.7(7) . . ?
C16 C15 C14 120.1(8) . . ?
C15 C16 C17 119.6(8) . . ?
C16 C17 C18 118.0(8) . . ?
N4 C18 C17 124.2(8) . . ?
N5 C19 C12 109.3(5) . . ?
N5 C20 C21 111.5(5) . . ?
N6 C21 C22 121.2(6) . . ?
N6 C21 C20 116.0(5) . . ?
C22 C21 C20 122.7(6) . . ?
C23 C22 C21 120.8(7) . . ?
C22 C23 C24 118.7(8) . . ?
C23 C24 C25 119.1(8) . . ?
N6 C25 C24 122.5(7) . . ?
N5 C26 C27 111.6(5) . . ?
N7 C27 C28 123.6(7) . . ?
N7 C27 C26 115.6(6) . . ?
C28 C27 C26 120.8(6) . . ?
C27 C28 C29 119.2(7) . . ?
C30 C29 C28 119.3(8) . . ?
C29 C30 C31 117.3(8) . . ?
N7 C31 C30 124.8(8) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.085

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

data_3-PF6
_database_code_depnum_ccdc_archive 'CCDC 1982777'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H31 Co F12 N7 P2'
_chemical_formula_weight         850.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   20.6301(11)
_cell_length_b                   17.5943(10)
_cell_length_c                   19.3260(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7014.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18256
_cell_measurement_theta_min      2.517
_cell_measurement_theta_max      26.221

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.680
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63238
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15876
_reflns_number_gt                12044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.978

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0858P)²+1.6506P] 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 
;
 Flack x determined using 4390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15876
_refine_ls_number_parameters     955
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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
Co2 Co 0.81398(3) 0.55778(5) 0.76960(5) 0.03987(19) Uani 1 1 d . . . . .
Co1 Co 0.03523(4) 0.03369(4) 0.14796(4) 0.03849(18) Uani 1 1 d . . . . .
N1 N 0.0537(3) 0.0398(3) 0.2631(3) 0.0436(11) Uani 1 1 d . . . . .
N2 N 0.1201(3) -0.0608(3) 0.1827(3) 0.0491(13) Uani 1 1 d . . . . .
N3 N 0.1190(2) 0.1011(3) 0.1542(3) 0.0406(10) Uani 1 1 d . . . . .
N4 N 0.0608(2) 0.0522(3) 0.0356(3) 0.0415(11) Uani 1 1 d . . . . .
N5 N -0.0196(3) 0.1399(3) 0.1110(3) 0.0421(11) Uani 1 1 d . . . . .
N6 N -0.0595(3) 0.0223(3) 0.1970(3) 0.0420(11) Uani 1 1 d . . . . .
N7 N 0.0115(3) -0.0734(3) 0.0948(3) 0.0458(12) Uani 1 1 d . . . . .
N8 N 0.7161(2) 0.5452(3) 0.7174(3) 0.0418(11) Uani 1 1 d . . . . .
N9 N 0.7439(2) 0.5349(3) 0.8537(3) 0.0415(11) Uani 1 1 d . . . . .
N10 N 0.8141(3) 0.4519(4) 0.6610(4) 0.0587(16) Uani 1 1 d . . . . .
N11 N 0.8259(2) 0.6213(3) 0.6785(3) 0.0422(11) Uani 1 1 d . . . . .
N12 N 0.9208(2) 0.5840(3) 0.7685(3) 0.0449(11) Uani 1 1 d . . . . .
N13 N 0.8291(2) 0.6585(3) 0.8383(3) 0.0458(12) Uani 1 1 d . . . . .
N14 N 0.8608(2) 0.4544(3) 0.8028(3) 0.0428(12) Uani 1 1 d . . . . .
C1 C 0.0009(3) 0.0783(4) 0.0021(3) 0.0477(15) Uani 1 1 d . . . . .
H1A H -0.030554 0.037371 0.001046 0.057 Uiso 1 1 calc R U . . .
H1B H 0.009941 0.093607 -0.045116 0.057 Uiso 1 1 calc R U . . .
C2 C -0.0261(3) 0.1450(4) 0.0425(3) 0.0440(13) Uani 1 1 d . . . . .
C3 C -0.0558(3) 0.2061(4) 0.0098(4) 0.0532(16) Uani 1 1 d . . . . .
H3 H -0.059548 0.207667 -0.038101 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0795(4) 0.2642(5) 0.0502(5) 0.065(2) Uani 1 1 d . . . . .
H4 H -0.099351 0.305969 0.029792 0.078 Uiso 1 1 calc R U . . .
C5 C -0.0736(4) 0.2601(4) 0.1211(4) 0.0551(17) Uani 1 1 d . . . . .
H5 H -0.089241 0.298761 0.149346 0.066 Uiso 1 1 calc R U . . .
C6 C -0.0438(3) 0.1972(4) 0.1486(4) 0.0463(13) Uani 1 1 d . . . . .
H6 H -0.040232 0.194209 0.196523 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1123(3) 0.1100(4) 0.0290(3) 0.0490(15) Uani 1 1 d . . . . .
H7A H 0.093037 0.158040 0.015325 0.059 Uiso 1 1 calc R U . . .
H7B H 0.142242 0.094712 -0.007108 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1493(3) 0.1210(4) 0.0959(3) 0.0428(13) Uani 1 1 d . . . . .
C9 C 0.2108(4) 0.1517(4) 0.0970(4) 0.0571(17) Uani 1 1 d . . . . .
H9 H 0.231715 0.164506 0.056016 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2408(4) 0.1633(5) 0.1600(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.282009 0.184563 0.161725 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2098(4) 0.1434(5) 0.2201(4) 0.0575(18) Uani 1 1 d . . . . .
H11 H 0.229075 0.152009 0.262915 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1487(3) 0.1100(4) 0.2154(3) 0.0445(14) Uani 1 1 d . . . . .
C13 C 0.0805(4) -0.0204(4) 0.0050(4) 0.0537(17) Uani 1 1 d . . . . .
H13A H 0.126494 -0.027961 0.012543 0.064 Uiso 1 1 calc R U . . .
H13B H 0.073023 -0.018806 -0.044583 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0436(3) -0.0859(4) 0.0356(3) 0.0481(15) Uani 1 1 d . . . . .
C15 C 0.0474(4) -0.1581(5) 0.0053(4) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.069421 -0.164981 -0.036240 0.077 Uiso 1 1 calc R U . . .
C16 C 0.0185(4) -0.2180(5) 0.0376(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.020746 -0.266585 0.018690 0.080 Uiso 1 1 calc R U . . .
C17 C -0.0145(4) -0.2053(4) 0.0991(4) 0.062(2) Uani 1 1 d . . . . .
H17 H -0.034760 -0.245244 0.122026 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0167(4) -0.1329(4) 0.1259(4) 0.0532(16) Uani 1 1 d . . . . .
H18 H -0.038791 -0.124896 0.167241 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1127(4) 0.0848(5) 0.2789(4) 0.0624(19) Uani 1 1 d . . . . .
H19A H 0.141510 0.054345 0.307354 0.075 Uiso 1 1 calc R U . . .
H19B H 0.100437 0.129232 0.305534 0.075 Uiso 1 1 calc R U . . .
C20 C -0.0035(4) 0.0724(4) 0.2973(3) 0.0503(16) Uani 1 1 d . . . . .
H20A H -0.001104 0.127414 0.295387 0.060 Uiso 1 1 calc R U . . .
H20B H -0.003784 0.057382 0.345620 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0651(4) 0.0461(4) 0.2632(4) 0.0494(15) Uani 1 1 d . . . . .
C22 C -0.1245(4) 0.0497(4) 0.2960(4) 0.062(2) Uani 1 1 d . . . . .
H22 H -0.127309 0.065404 0.341821 0.075 Uiso 1 1 calc R U . . .
C23 C -0.1791(4) 0.0300(5) 0.2602(5) 0.075(3) Uani 1 1 d . . . . .
H23 H -0.219401 0.032330 0.281556 0.090 Uiso 1 1 calc R U . . .
C24 C -0.1743(4) 0.0068(5) 0.1929(4) 0.064(2) Uani 1 1 d . . . . .
H24 H -0.210853 -0.007312 0.167906 0.076 Uiso 1 1 calc R U . . .
C25 C -0.1141(3) 0.0051(4) 0.1636(4) 0.0526(16) Uani 1 1 d . . . . .
H25 H -0.111031 -0.008976 0.117283 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0618(3) -0.0393(4) 0.2876(4) 0.0462(15) Uani 1 1 d . . . . .
H26A H 0.021044 -0.066305 0.282374 0.055 Uiso 1 1 calc R U . . .
H26B H 0.072695 -0.038877 0.336451 0.055 Uiso 1 1 calc R U . . .
C27 C 0.1133(3) -0.0803(4) 0.2487(3) 0.0456(14) Uani 1 1 d . . . . .
C28 C 0.1515(4) -0.1343(5) 0.2798(5) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.146074 -0.145279 0.326529 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1985(4) -0.1725(5) 0.2416(5) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.223348 -0.210886 0.261385 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2067(4) -0.1518(5) 0.1740(5) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.238743 -0.174423 0.147116 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1666(4) -0.0965(4) 0.1462(5) 0.0614(18) Uani 1 1 d . . . . .
H31 H 0.172093 -0.083460 0.099917 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6671(3) 0.5729(4) 0.7664(4) 0.0514(15) Uani 1 1 d . . . . .
H32A H 0.624423 0.556120 0.751883 0.062 Uiso 1 1 calc R U . . .
H32B H 0.667265 0.628061 0.766986 0.062 Uiso 1 1 calc R U . . .
C33 C 0.6812(3) 0.5433(4) 0.8377(4) 0.0431(14) Uani 1 1 d . . . . .
C34 C 0.6323(3) 0.5311(4) 0.8866(4) 0.0564(18) Uani 1 1 d . . . . .
H34 H 0.589059 0.538377 0.874807 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6488(4) 0.5083(5) 0.9517(4) 0.0574(18) Uani 1 1 d . . . . .
H35 H 0.617034 0.497274 0.984328 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7142(4) 0.5018(4) 0.9681(4) 0.0571(17) Uani 1 1 d . . . . .
H36 H 0.727024 0.488956 1.012690 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7591(3) 0.5147(4) 0.9178(4) 0.0491(15) Uani 1 1 d . . . . .
H37 H 0.802710 0.509016 0.929006 0.059 Uiso 1 1 calc R U . . .
C38 C 0.7037(3) 0.4639(4) 0.7032(4) 0.0457(14) Uani 1 1 d . . . . .
H38A H 0.661349 0.459145 0.681740 0.055 Uiso 1 1 calc R U . . .
H38B H 0.702253 0.436732 0.746822 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7524(3) 0.4268(4) 0.6577(4) 0.0465(14) Uani 1 1 d . . . . .
C40 C 0.7350(4) 0.3664(5) 0.6146(5) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.692253 0.349803 0.612732 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7817(5) 0.3321(6) 0.5753(6) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.771571 0.291555 0.546300 0.100 Uiso 1 1 calc R U . . .
C42 C 0.8439(5) 0.3592(6) 0.5799(6) 0.082(3) Uani 1 1 d . . . . .
H42 H 0.876723 0.336737 0.554142 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8573(4) 0.4180(6) 0.6214(5) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.899741 0.435895 0.622406 0.087 Uiso 1 1 calc R U . . .
C44 C 0.7145(3) 0.5898(4) 0.6521(4) 0.0540(16) Uani 1 1 d . . . . .
H44A H 0.683607 0.630892 0.657345 0.065 Uiso 1 1 calc R U . . .
H44B H 0.699160 0.557144 0.615165 0.065 Uiso 1 1 calc R U . . .
C45 C 0.7786(3) 0.6226(4) 0.6314(3) 0.0453(14) Uani 1 1 d . . . . .
C46 C 0.7880(4) 0.6519(4) 0.5662(4) 0.0506(15) Uani 1 1 d . . . . .
H46 H 0.753809 0.654490 0.535000 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8484(4) 0.6773(4) 0.5477(4) 0.0557(17) Uani 1 1 d . . . . .
H47 H 0.855933 0.695960 0.503384 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8985(4) 0.6747(4) 0.5965(4) 0.0507(15) Uani 1 1 d . . . . .
H48 H 0.939987 0.691255 0.585295 0.061 Uiso 1 1 calc R U . . .
C49 C 0.8847(3) 0.6469(3) 0.6615(3) 0.0436(14) Uani 1 1 d . . . . .
C50 C 0.9345(3) 0.6454(4) 0.7184(4) 0.0498(15) Uani 1 1 d . . . . .
H50A H 0.977210 0.637733 0.698537 0.060 Uiso 1 1 calc R U . . .
H50B H 0.934614 0.693891 0.742303 0.060 Uiso 1 1 calc R U . . .
C51 C 0.9372(3) 0.6077(4) 0.8395(4) 0.0503(16) Uani 1 1 d . . . . .
H51A H 0.980510 0.629098 0.840572 0.060 Uiso 1 1 calc R U . . .
H51B H 0.936092 0.564147 0.870216 0.060 Uiso 1 1 calc R U . . .
C52 C 0.8888(3) 0.6660(4) 0.8628(4) 0.0511(16) Uani 1 1 d . . . . .
C53 C 0.9065(4) 0.7259(5) 0.9069(4) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.949198 0.731100 0.921722 0.078 Uiso 1 1 calc R U . . .
C54 C 0.8606(5) 0.7762(5) 0.9275(4) 0.070(2) Uani 1 1 d . . . . .
H54 H 0.871154 0.815678 0.957408 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7979(4) 0.7680(5) 0.9034(5) 0.069(2) Uani 1 1 d . . . . .
H55 H 0.765551 0.801874 0.916586 0.082 Uiso 1 1 calc R U . . .
C56 C 0.7845(3) 0.7086(4) 0.8596(4) 0.0530(16) Uani 1 1 d . . . . .
H56 H 0.742181 0.702823 0.843802 0.064 Uiso 1 1 calc R U . . .
C57 C 0.9545(3) 0.5135(4) 0.7503(4) 0.0547(18) Uani 1 1 d . . . . .
H57A H 0.999694 0.517188 0.763739 0.066 Uiso 1 1 calc R U . . .
H57B H 0.952647 0.505858 0.700675 0.066 Uiso 1 1 calc R U . . .
C58 C 0.9240(3) 0.4478(4) 0.7860(4) 0.0491(15) Uani 1 1 d . . . . .
C59 C 0.9573(4) 0.3801(5) 0.7976(5) 0.068(2) Uani 1 1 d . . . . .
H59 H 1.000865 0.376355 0.785912 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9262(4) 0.3191(5) 0.8261(6) 0.079(3) Uani 1 1 d . . . . .
H60 H 0.947999 0.273496 0.833352 0.095 Uiso 1 1 calc R U . . .
C61 C 0.8618(4) 0.3265(4) 0.8438(5) 0.066(2) Uani 1 1 d . . . . .
H61 H 0.839557 0.286229 0.863873 0.079 Uiso 1 1 calc R U . . .
C62 C 0.8312(3) 0.3940(4) 0.8313(4) 0.0480(14) Uani 1 1 d . . . . .
H62 H 0.787650 0.398333 0.843139 0.058 Uiso 1 1 calc R U . . .
F1 F 0.9128(3) 0.3211(3) 0.4040(3) 0.0799(14) Uani 1 1 d . . . . .
F2 F 0.9429(3) 0.2475(3) 0.3179(4) 0.0944(18) Uani 1 1 d . . . . .
F3 F 0.9048(3) 0.3632(3) 0.2953(3) 0.0935(19) Uani 1 1 d . . . . .
F4 F 0.8445(3) 0.2615(4) 0.2683(3) 0.114(2) Uani 1 1 d . . . . .
F5 F 0.8152(2) 0.3389(4) 0.3548(4) 0.103(2) Uani 1 1 d . . . . .
F6 F 0.8526(3) 0.2203(3) 0.3763(4) 0.111(2) Uani 1 1 d . . . . .
F7 F 0.9416(4) 0.5558(4) 0.1179(3) 0.106(2) Uani 1 1 d . . . . .
F8 F 1.0073(4) 0.4680(4) 0.0705(4) 0.116(3) Uani 1 1 d . . . . .
F9 F 0.9991(3) 0.5776(4) 0.0180(5) 0.133(3) Uani 1 1 d . . . . .
F10 F 0.9555(4) 0.4776(4) -0.0278(3) 0.108(2) Uani 1 1 d . . . . .
F11 F 0.8930(3) 0.5703(5) 0.0186(4) 0.113(2) Uani 1 1 d . . . . .
F12 F 0.8989(4) 0.4573(4) 0.0678(5) 0.138(3) Uani 1 1 d . . . . .
F13 F 0.1470(4) 0.1803(8) 0.8766(5) 0.202(6) Uani 1 1 d . . . . .
F14 F 0.1007(4) 0.2859(5) 0.8511(6) 0.157(4) Uani 1 1 d . . . . .
F15 F 0.0508(4) 0.2342(7) 0.7679(5) 0.177(5) Uani 1 1 d . . . . .
F16 F 0.0960(4) 0.1296(4) 0.7870(10) 0.243(8) Uani 1 1 d . . . . .
F17 F 0.0405(3) 0.1929(6) 0.8718(6) 0.169(5) Uani 1 1 d . . . . .
F18 F 0.1592(3) 0.2233(5) 0.7760(4) 0.122(2) Uani 1 1 d . . . . .
F19 F 0.7548(8) -0.0003(11) 0.5090(11) 0.293(9) Uani 1 1 d . . . . .
F20 F 0.7227(8) -0.0362(13) 0.4118(11) 0.361(16) Uani 1 1 d . . . . .
F21 F 0.6572(8) -0.0404(7) 0.4919(13) 0.327(14) Uani 1 1 d . . . . .
F22 F 0.6734(7) 0.0690(6) 0.5167(9) 0.225(7) Uani 1 1 d . . . . .
F23 F 0.7568(7) 0.0730(7) 0.4426(9) 0.220(6) Uani 1 1 d . . . . .
F24 F 0.6625(16) 0.048(2) 0.4219(13) 0.51(2) Uani 1 1 d . U . . .
P1 P 0.87755(8) 0.29194(10) 0.33644(10) 0.0486(4) Uani 1 1 d . . . . .
P2 P 0.94987(9) 0.51725(12) 0.04492(10) 0.0512(4) Uani 1 1 d . . . . .
P3 P 0.09888(9) 0.20436(11) 0.82434(12) 0.0573(5) Uani 1 1 d . . . . .
P4 P 0.70356(11) 0.01639(18) 0.46552(12) 0.0779(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N11 2.099(5) . ?
Co2 N14 2.156(5) . ?
Co2 N9 2.212(5) . ?
Co2 N13 2.237(6) . ?
Co2 N12 2.252(5) . ?
Co2 N8 2.267(5) . ?
Co2 N10 2.805(7) . ?
Co1 N3 2.100(5) . ?
Co1 N6 2.181(5) . ?
Co1 N7 2.201(5) . ?
Co1 N4 2.258(5) . ?
Co1 N1 2.261(5) . ?
Co1 N5 2.298(5) . ?
Co1 N2 2.505(6) . ?
N1 C20 1.468(9) . ?
N1 C26 1.480(8) . ?
N1 C19 1.484(9) . ?
N2 C27 1.329(9) . ?
N2 C31 1.347(10) . ?
N3 C8 1.334(8) . ?
N3 C12 1.341(8) . ?
N4 C13 1.465(9) . ?
N4 C1 1.468(8) . ?
N4 C7 1.477(8) . ?
N5 C2 1.333(8) . ?
N5 C6 1.341(8) . ?
N6 C25 1.335(9) . ?
N6 C21 1.350(9) . ?
N7 C14 1.340(8) . ?
N7 C18 1.341(9) . ?
N8 C32 1.470(9) . ?
N8 C38 1.479(8) . ?
N8 C44 1.486(8) . ?
N9 C37 1.327(9) . ?
N9 C33 1.338(8) . ?
N10 C43 1.320(11) . ?
N10 C39 1.349(8) . ?
N11 C45 1.335(8) . ?
N11 C49 1.336(8) . ?
N12 C57 1.465(9) . ?
N12 C51 1.474(9) . ?
N12 C50 1.477(8) . ?
N13 C52 1.326(8) . ?
N13 C56 1.339(9) . ?
N14 C62 1.344(8) . ?
N14 C58 1.350(8) . ?
C1 C2 1.515(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.376(11) . ?
C4 C5 1.376(11) . ?
C5 C6 1.373(10) . ?
C7 C8 1.515(9) . ?
C8 C9 1.379(10) . ?
C9 C10 1.381(11) . ?
C10 C11 1.370(11) . ?
C11 C12 1.394(10) . ?
C12 C19 1.502(10) . ?
C13 C14 1.503(11) . ?
C14 C15 1.400(10) . ?
C15 C16 1.364(13) . ?
C16 C17 1.389(12) . ?
C17 C18 1.376(10) . ?
C20 C21 1.505(11) . ?
C21 C22 1.381(10) . ?
C22 C23 1.366(13) . ?
C23 C24 1.366(13) . ?
C24 C25 1.365(10) . ?
C26 C27 1.488(10) . ?
C27 C28 1.373(10) . ?
C28 C29 1.391(12) . ?
C29 C30 1.368(13) . ?
C30 C31 1.385(12) . ?
C32 C33 1.501(10) . ?
C33 C34 1.398(10) . ?
C34 C35 1.363(12) . ?
C35 C36 1.390(11) . ?
C36 C37 1.362(10) . ?
C38 C39 1.486(10) . ?
C39 C40 1.396(11) . ?
C40 C41 1.368(13) . ?
C41 C42 1.372(15) . ?
C42 C43 1.337(14) . ?
C44 C45 1.496(9) . ?
C45 C46 1.375(9) . ?
C46 C47 1.370(10) . ?
C47 C48 1.400(10) . ?
C48 C49 1.378(9) . ?
C49 C50 1.507(9) . ?
C51 C52 1.500(11) . ?
C52 C53 1.404(11) . ?
C53 C54 1.356(12) . ?
C54 C55 1.382(12) . ?
C55 C56 1.374(11) . ?
C57 C58 1.485(10) . ?
C58 C59 1.393(10) . ?
C59 C60 1.366(12) . ?
C60 C61 1.377(12) . ?
C61 C62 1.366(10) . ?
F1 P1 1.580(5) . ?
F2 P1 1.600(5) . ?
F3 P1 1.587(5) . ?
F4 P1 1.577(6) . ?
F5 P1 1.570(5) . ?
F6 P1 1.565(6) . ?
F7 P2 1.574(6) . ?
F8 P2 1.549(6) . ?
F9 P2 1.559(6) . ?
F10 P2 1.572(6) . ?
F11 P2 1.583(6) . ?
F12 P2 1.555(6) . ?
F13 P3 1.478(7) . ?
F14 P3 1.526(7) . ?
F15 P3 1.565(8) . ?
F16 P3 1.502(9) . ?
F17 P3 1.528(7) . ?
F18 P3 1.592(7) . ?
F19 P4 1.383(12) . ?
F20 P4 1.446(11) . ?
F21 P4 1.473(11) . ?
F22 P4 1.490(10) . ?
F23 P4 1.548(10) . ?
F24 P4 1.322(16) . ?

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
N11 Co2 N14 130.2(2) . . ?
N11 Co2 N9 142.1(2) . . ?
N14 Co2 N9 85.46(19) . . ?
N11 Co2 N13 93.4(2) . . ?
N14 Co2 N13 115.4(2) . . ?
N9 Co2 N13 78.4(2) . . ?
N11 Co2 N12 76.6(2) . . ?
N14 Co2 N12 74.79(19) . . ?
N9 Co2 N12 133.1(2) . . ?
N13 Co2 N12 72.9(2) . . ?
N11 Co2 N8 77.49(19) . . ?
N14 Co2 N8 116.63(19) . . ?
N9 Co2 N8 74.2(2) . . ?
N13 Co2 N8 117.8(2) . . ?
N12 Co2 N8 152.5(2) . . ?
N11 Co2 N10 74.1(2) . . ?
N14 Co2 N10 70.26(19) . . ?
N9 Co2 N10 115.43(19) . . ?
N13 Co2 N10 165.94(19) . . ?
N12 Co2 N10 97.4(2) . . ?
N8 Co2 N10 66.62(18) . . ?
N3 Co1 N6 139.8(2) . . ?
N3 Co1 N7 133.9(2) . . ?
N6 Co1 N7 85.7(2) . . ?
N3 Co1 N4 77.4(2) . . ?
N6 Co1 N4 129.84(19) . . ?
N7 Co1 N4 74.1(2) . . ?
N3 Co1 N1 77.2(2) . . ?
N6 Co1 N1 74.2(2) . . ?
N7 Co1 N1 122.54(19) . . ?
N4 Co1 N1 154.23(19) . . ?
N3 Co1 N5 87.91(19) . . ?
N6 Co1 N5 76.66(19) . . ?
N7 Co1 N5 116.2(2) . . ?
N4 Co1 N5 72.45(18) . . ?
N1 Co1 N5 110.53(19) . . ?
N3 Co1 N2 77.54(19) . . ?
N6 Co1 N2 116.65(19) . . ?
N7 Co1 N2 73.30(19) . . ?
N4 Co1 N2 100.96(19) . . ?
N1 Co1 N2 69.51(19) . . ?
N5 Co1 N2 165.13(19) . . ?
C20 N1 C26 108.3(5) . . ?
C20 N1 C19 111.0(5) . . ?
C26 N1 C19 110.1(6) . . ?
C20 N1 Co1 109.0(4) . . ?
C26 N1 Co1 106.8(4) . . ?
C19 N1 Co1 111.5(4) . . ?
C27 N2 C31 117.2(7) . . ?
C27 N2 Co1 110.8(5) . . ?
C31 N2 Co1 131.9(5) . . ?
C8 N3 C12 119.9(5) . . ?
C8 N3 Co1 119.1(4) . . ?
C12 N3 Co1 119.5(4) . . ?
C13 N4 C1 109.2(5) . . ?
C13 N4 C7 111.5(5) . . ?
C1 N4 C7 110.6(5) . . ?
C13 N4 Co1 109.1(4) . . ?
C1 N4 Co1 105.8(4) . . ?
C7 N4 Co1 110.5(4) . . ?
C2 N5 C6 116.8(6) . . ?
C2 N5 Co1 114.4(4) . . ?
C6 N5 Co1 128.8(4) . . ?
C25 N6 C21 117.2(6) . . ?
C25 N6 Co1 124.5(4) . . ?
C21 N6 Co1 117.4(5) . . ?
C14 N7 C18 118.0(6) . . ?
C14 N7 Co1 115.5(5) . . ?
C18 N7 Co1 123.7(5) . . ?
C32 N8 C38 108.8(5) . . ?
C32 N8 C44 110.9(5) . . ?
C38 N8 C44 110.4(5) . . ?
C32 N8 Co2 107.1(4) . . ?
C38 N8 Co2 109.4(4) . . ?
C44 N8 Co2 110.2(4) . . ?
C37 N9 C33 118.3(6) . . ?
C37 N9 Co2 125.5(4) . . ?
C33 N9 Co2 116.2(4) . . ?
C43 N10 C39 117.5(7) . . ?
C43 N10 Co2 137.3(6) . . ?
C39 N10 Co2 104.7(5) . . ?
C45 N11 C49 119.3(5) . . ?
C45 N11 Co2 119.7(4) . . ?
C49 N11 Co2 119.5(4) . . ?
C57 N12 C51 110.7(5) . . ?
C57 N12 C50 111.8(6) . . ?
C51 N12 C50 111.0(5) . . ?
C57 N12 Co2 107.0(4) . . ?
C51 N12 Co2 105.9(4) . . ?
C50 N12 Co2 110.1(4) . . ?
C52 N13 C56 117.7(6) . . ?
C52 N13 Co2 114.8(5) . . ?
C56 N13 Co2 127.4(4) . . ?
C62 N14 C58 118.0(6) . . ?
C62 N14 Co2 125.9(4) . . ?
C58 N14 Co2 115.7(4) . . ?
N4 C1 C2 109.0(5) . . ?
N5 C2 C3 123.3(6) . . ?
N5 C2 C1 114.9(6) . . ?
C3 C2 C1 121.8(6) . . ?
C4 C3 C2 118.3(7) . . ?
C5 C4 C3 119.7(7) . . ?
C6 C5 C4 117.8(7) . . ?
N5 C6 C5 124.2(7) . . ?
N4 C7 C8 112.1(5) . . ?
N3 C8 C9 121.4(6) . . ?
N3 C8 C7 116.8(5) . . ?
C9 C8 C7 121.8(6) . . ?
C8 C9 C10 118.9(7) . . ?
C11 C10 C9 120.1(7) . . ?
C10 C11 C12 118.3(7) . . ?
N3 C12 C11 121.4(6) . . ?
N3 C12 C19 117.4(6) . . ?
C11 C12 C19 121.2(6) . . ?
N4 C13 C14 111.7(6) . . ?
N7 C14 C15 122.3(7) . . ?
N7 C14 C13 117.4(6) . . ?
C15 C14 C13 120.2(7) . . ?
C16 C15 C14 119.1(8) . . ?
C15 C16 C17 118.8(7) . . ?
C18 C17 C16 119.2(8) . . ?
N7 C18 C17 122.7(7) . . ?
N1 C19 C12 113.3(5) . . ?
N1 C20 C21 111.2(5) . . ?
N6 C21 C22 121.6(7) . . ?
N6 C21 C20 116.0(6) . . ?
C22 C21 C20 122.3(7) . . ?
C23 C22 C21 119.2(8) . . ?
C24 C23 C22 119.9(8) . . ?
C25 C24 C23 117.9(8) . . ?
N6 C25 C24 124.2(7) . . ?
N1 C26 C27 112.0(5) . . ?
N2 C27 C28 122.5(7) . . ?
N2 C27 C26 115.8(6) . . ?
C28 C27 C26 121.6(6) . . ?
C27 C28 C29 120.2(8) . . ?
C30 C29 C28 117.7(8) . . ?
C29 C30 C31 118.9(8) . . ?
N2 C31 C30 123.4(8) . . ?
N8 C32 C33 110.0(5) . . ?
N9 C33 C34 121.6(6) . . ?
N9 C33 C32 116.0(5) . . ?
C34 C33 C32 122.2(6) . . ?
C35 C34 C33 119.3(6) . . ?
C34 C35 C36 118.4(6) . . ?
C37 C36 C35 119.0(7) . . ?
N9 C37 C36 123.3(7) . . ?
N8 C38 C39 114.7(5) . . ?
N10 C39 C40 121.4(7) . . ?
N10 C39 C38 117.7(6) . . ?
C40 C39 C38 120.9(6) . . ?
C41 C40 C39 119.2(8) . . ?
C40 C41 C42 117.9(9) . . ?
C43 C42 C41 120.2(9) . . ?
N10 C43 C42 123.9(8) . . ?
N8 C44 C45 114.3(5) . . ?
N11 C45 C46 121.9(6) . . ?
N11 C45 C44 117.1(5) . . ?
C46 C45 C44 121.0(6) . . ?
C47 C46 C45 119.4(6) . . ?
C46 C47 C48 118.9(6) . . ?
C49 C48 C47 118.2(6) . . ?
N11 C49 C48 122.2(6) . . ?
N11 C49 C50 115.7(5) . . ?
C48 C49 C50 122.1(6) . . ?
N12 C50 C49 111.1(5) . . ?
N12 C51 C52 108.7(5) . . ?
N13 C52 C53 122.2(7) . . ?
N13 C52 C51 116.3(6) . . ?
C53 C52 C51 121.5(6) . . ?
C54 C53 C52 119.1(7) . . ?
C53 C54 C55 119.2(8) . . ?
C56 C55 C54 118.4(8) . . ?
N13 C56 C55 123.5(7) . . ?
N12 C57 C58 110.3(5) . . ?
N14 C58 C59 120.7(7) . . ?
N14 C58 C57 117.0(6) . . ?
C59 C58 C57 122.2(6) . . ?
C60 C59 C58 120.4(7) . . ?
C59 C60 C61 118.5(7) . . ?
C62 C61 C60 119.0(8) . . ?
N14 C62 C61 123.3(6) . . ?
F6 P1 F5 92.4(4) . . ?
F6 P1 F4 89.7(4) . . ?
F5 P1 F4 90.8(4) . . ?
F6 P1 F1 90.3(4) . . ?
F5 P1 F1 91.1(4) . . ?
F4 P1 F1 178.0(4) . . ?
F6 P1 F3 178.2(4) . . ?
F5 P1 F3 89.3(3) . . ?
F4 P1 F3 90.1(4) . . ?
F1 P1 F3 89.7(3) . . ?
F6 P1 F2 89.6(4) . . ?
F5 P1 F2 177.5(4) . . ?
F4 P1 F2 90.6(4) . . ?
F1 P1 F2 87.4(3) . . ?
F3 P1 F2 88.6(3) . . ?
F8 P2 F12 92.7(5) . . ?
F8 P2 F9 89.4(5) . . ?
F12 P2 F9 176.8(6) . . ?
F8 P2 F10 88.9(4) . . ?
F12 P2 F10 90.2(4) . . ?
F9 P2 F10 87.5(5) . . ?
F8 P2 F7 92.1(4) . . ?
F12 P2 F7 87.9(5) . . ?
F9 P2 F7 94.4(5) . . ?
F10 P2 F7 177.9(4) . . ?
F8 P2 F11 177.8(5) . . ?
F12 P2 F11 89.4(5) . . ?
F9 P2 F11 88.5(4) . . ?
F10 P2 F11 91.7(4) . . ?
F7 P2 F11 87.3(4) . . ?
F13 P3 F16 95.9(8) . . ?
F13 P3 F14 91.3(8) . . ?
F16 P3 F14 171.0(9) . . ?
F13 P3 F17 94.7(5) . . ?
F16 P3 F17 98.2(8) . . ?
F14 P3 F17 86.5(6) . . ?
F13 P3 F15 176.4(7) . . ?
F16 P3 F15 86.2(7) . . ?
F14 P3 F15 86.4(6) . . ?
F17 P3 F15 87.9(5) . . ?
F13 P3 F18 86.3(5) . . ?
F16 P3 F18 86.1(6) . . ?
F14 P3 F18 89.0(5) . . ?
F17 P3 F18 175.5(5) . . ?
F15 P3 F18 90.9(5) . . ?
F24 P4 F19 165.6(18) . . ?
F24 P4 F20 89.5(19) . . ?
F19 P4 F20 95.2(14) . . ?
F24 P4 F21 95.4(17) . . ?
F19 P4 F21 98.2(14) . . ?
F20 P4 F21 89.5(9) . . ?
F24 P4 F22 83.7(17) . . ?
F19 P4 F22 92.7(13) . . ?
F20 P4 F22 171.1(11) . . ?
F21 P4 F22 85.4(7) . . ?
F24 P4 F23 89.9(16) . . ?
F19 P4 F23 76.5(10) . . ?
F20 P4 F23 90.7(8) . . ?
F21 P4 F23 174.7(14) . . ?
F22 P4 F23 95.0(7) . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069

