# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cwmwm06
_database_code_depnum_ccdc_archive 'CCDC 1443124'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;

_vrf_PLAT007_cwmwm06             
; 
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 4 
RESPONSE: The NH~2~ hydrogen atoms were located in the difference Fourier map, 
but due to the disorder of the cyclohexyl ring, they were given riding models 
based on the geometries of the two ring positions. 
;

_vrf_PLAT301_cwmwm06             
; 
PROBLEM: _G Main Residue Disorder ............ Percentage = 40 
RESPONSE: The cyclohexyl ring is modeled as disordered over two positions 
(0.74:0.26). 
;

_vrf_PLAT302_cwmwm06             
; 
PROBLEM: _G Anion/Solvent Disorder ............ Percentage = 100 
RESPONSE: The PF~6~ anion is modeled as disordered over a crystallographic 
two-fold axis (0.50:0.50). 
;

_vrf_PLAT606_cwmwm06             
; 
PROBLEM: _G VERY LARGE Solvent Accessible VOID(S) in Structure! 
RESPONSE: Highly disordered solvent was found in channels along both the 
[110] and [001] directions. Reflection contributions from these solvent 
volumes were fixed and added to the calculated structure factors 
using the SQUEEZE routine of program Platon (Spek, 2015), which 
determined there to be 405 electrons in 1337 \%A^3^ total accounted for 
per unit cell. Because the exact identity and amount of solvent was 
unknown, no solvent was included in the atom list or molecular formula. 
Thus all calculated items that derive from the molecular formula (e.g., 
F(000), density, molecular weight, etc.) are known to be incorrect. 
;

_vrf_PLAT860_cwmwm06             
; 
PROBLEM: _G Number of Least-Squares Restraints ............. 20 
RESPONSE: Analogous bond lengths and angles between the two positions of 
the cyclohexyl disorder were restrained to be similar. Anisotropic displacement 
parameters for pairs of proximal atoms were constrained to be equivalent. 
In the PF~6~ disorder bond lengths P1--F4 and P1--F6 were restrained to be 
similar. Anisotropic displacement parameters for pairs of opposite fluorine 
atoms were constrained to be equivalent. 
;

_vrf_PLAT869_cwmwm06             
; 
PROBLEM: _G ALERTS Related to the use of SQUEEZE Suppressed! 
RESPONSE: See above response to alert PLAT606. 
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Co(L-NO2)2] PF6'
_chemical_name_common            cwmwm06
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Co N6 O6, F6 P'
_chemical_formula_sum            'C26 H32 Co F6 N6 O6 P'
_chemical_formula_weight         728.47

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'
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      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                   13.6853(13)
_cell_length_b                   20.835(2)
_cell_length_c                   14.5173(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.571(2)
_cell_angle_gamma                90
_cell_volume                     4126.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4012
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.49

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red-orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015a)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27492
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        27.485
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4766
_reflns_number_gt                3331
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
Highly disordered solvent was found in channels along both the 
[110] and [001] directions. Reflection contributions from these solvent 
volumes were fixed and added to the calculated structure factors 
using the SQUEEZE routine of program Platon (Spek, 2015), which 
determined there to be 405 electrons in 1337 Å³ total accounted for 
per unit cell. Because the exact identity and amount of solvent was 
unknown, no solvent was included in the atom list or molecular formula. 
Thus all calculated items that derive from the molecular formula (e.g., 
F(000), density, molecular weight, etc.) are known to be incorrect. 
  
The cyclohexyl ring is modeled as disordered over two positions 
(0.74:0.26) and the PF₆ anion is modeled as disordered over a 
crystallographic two-fold axis (0.50:0.50). Analogous bond lengths and 
angles between the two positions of the cyclohexyl disorder were 
restrained to be similar. Anisotropic displacement parameters for 
pairs of proximal atoms were constrained to be equivalent. In the 
PF₆ disorder bond lengths P1--F4 and P1--F6 were restrained to be 
similar. Anisotropic displacement parameters for pairs of opposite 
fluorine atoms were constrained to be equivalent. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+3.8227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4766
_refine_ls_number_parameters     241
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.36063(2) 0.7500 0.0517(2) Uani 1 2 d S T P . .
N1 N 0.60357(18) 0.42500(10) 0.76775(15) 0.0532(5) Uani 0.736(4) 1 d D . P A 1
H1A H 0.5771 0.4644 0.7759 0.064 Uiso 0.736(4) 1 calc R U P A 1
H1B H 0.6441 0.4154 0.8186 0.064 Uiso 0.736(4) 1 calc R U P A 1
C1 C 0.6598(3) 0.4249(2) 0.6832(3) 0.0532(10) Uani 0.736(4) 1 d D . P A 1
H1 H 0.7008 0.3851 0.6845 0.064 Uiso 0.736(4) 1 calc R U P A 1
C2 C 0.7270(11) 0.4822(8) 0.6758(5) 0.0643(12) Uani 0.736(4) 1 d D . P A 1
H2A H 0.7775 0.4824 0.7285 0.077 Uiso 0.736(4) 1 calc R U P A 1
H2B H 0.6887 0.5224 0.6779 0.077 Uiso 0.736(4) 1 calc R U P A 1
C3 C 0.7761(4) 0.4788(3) 0.5855(4) 0.0793(16) Uani 0.736(4) 1 d D . P A 1
H3A H 0.8201 0.4411 0.5866 0.095 Uiso 0.736(4) 1 calc R U P A 1
H3B H 0.8165 0.5177 0.5790 0.095 Uiso 0.736(4) 1 calc R U P A 1
C4 C 0.7002(4) 0.4738(3) 0.5029(4) 0.0790(14) Uani 0.736(4) 1 d D . P A 1
H4A H 0.6600 0.5133 0.4988 0.095 Uiso 0.736(4) 1 calc R U P A 1
H4B H 0.7343 0.4703 0.4455 0.095 Uiso 0.736(4) 1 calc R U P A 1
C5 C 0.6337(5) 0.4159(5) 0.5109(4) 0.065(2) Uani 0.736(4) 1 d D . P A 1
H5A H 0.5834 0.4149 0.4580 0.078 Uiso 0.736(4) 1 calc R U P A 1
H5B H 0.6726 0.3759 0.5100 0.078 Uiso 0.736(4) 1 calc R U P A 1
C6 C 0.5847(3) 0.42071(17) 0.6007(2) 0.0526(9) Uani 0.736(4) 1 d D . P A 1
H6 H 0.5421 0.4598 0.5990 0.063 Uiso 0.736(4) 1 calc R U P A 1
N2 N 0.5255(2) 0.36354(11) 0.62312(16) 0.0608(7) Uani 0.736(4) 1 d D . P A 1
N1' N 0.60357(18) 0.42500(10) 0.76775(15) 0.0532(5) Uani 0.264(4) 1 d D . P A 5
H1C H 0.5808 0.4592 0.7986 0.064 Uiso 0.264(4) 1 calc R U P A 5
H1D H 0.6552 0.4080 0.8031 0.064 Uiso 0.264(4) 1 calc R U P A 5
C1' C 0.6364(11) 0.4464(6) 0.6813(8) 0.0532(10) Uani 0.264(4) 1 d D . P A 5
H1' H 0.5853 0.4769 0.6547 0.064 Uiso 0.264(4) 1 calc R U P A 5
C2' C 0.732(3) 0.483(2) 0.6882(15) 0.0643(12) Uani 0.264(4) 1 d D . P A 5
H2C H 0.7270 0.5211 0.7286 0.077 Uiso 0.264(4) 1 calc R U P A 5
H2D H 0.7858 0.4555 0.7152 0.077 Uiso 0.264(4) 1 calc R U P A 5
C3' C 0.7536(15) 0.5043(8) 0.5923(13) 0.0793(16) Uani 0.264(4) 1 d D . P A 5
H3C H 0.7044 0.5367 0.5698 0.095 Uiso 0.264(4) 1 calc R U P A 5
H3D H 0.8189 0.5250 0.5955 0.095 Uiso 0.264(4) 1 calc R U P A 5
C4' C 0.7522(13) 0.4504(7) 0.5250(12) 0.0790(14) Uani 0.264(4) 1 d D . P A 5
H4C H 0.8083 0.4216 0.5419 0.095 Uiso 0.264(4) 1 calc R U P A 5
H4D H 0.7606 0.4679 0.4627 0.095 Uiso 0.264(4) 1 calc R U P A 5
C5' C 0.657(2) 0.4113(15) 0.5215(11) 0.065(2) Uani 0.264(4) 1 d D . P A 5
H5C H 0.6023 0.4377 0.4935 0.078 Uiso 0.264(4) 1 calc R U P A 5
H5D H 0.6636 0.3731 0.4819 0.078 Uiso 0.264(4) 1 calc R U P A 5
C6' C 0.6335(8) 0.3898(5) 0.6172(7) 0.0526(9) Uani 0.264(4) 1 d D . P A 5
H6' H 0.6821 0.3568 0.6413 0.063 Uiso 0.264(4) 1 calc R U P A 5
N2' N 0.5255(2) 0.36354(11) 0.62312(16) 0.0608(7) Uani 0.264(4) 1 d D . P A 5
C7 C 0.4937(2) 0.32380(13) 0.56060(19) 0.0583(7) Uani 1 1 d . . . . .
H7A H 0.5170 0.3283 0.5010 0.070 Uiso 1 1 calc R U . A 1
C8 C 0.4256(2) 0.27311(12) 0.57378(19) 0.0553(7) Uani 1 1 d . . . . .
C9 C 0.3980(3) 0.23445(14) 0.4974(2) 0.0652(8) Uani 1 1 d . . . . .
H9A H 0.4256 0.2419 0.4404 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3317(3) 0.18601(14) 0.5044(2) 0.0701(9) Uani 1 1 d . . . . .
C11 C 0.2895(3) 0.17409(14) 0.5862(3) 0.0761(10) Uani 1 1 d . . . . .
H11A H 0.2434 0.1402 0.5898 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3147(3) 0.21163(14) 0.6621(2) 0.0714(9) Uani 1 1 d . . . . .
H12A H 0.2852 0.2035 0.7181 0.086 Uiso 1 1 calc R U . . .
C13 C 0.3835(2) 0.26216(12) 0.6590(2) 0.0595(7) Uani 1 1 d . . . . .
O1 O 0.40257(17) 0.29633(9) 0.73329(13) 0.0623(6) Uani 1 1 d . . . . .
N3 N 0.3011(3) 0.14842(14) 0.4222(3) 0.0848(10) Uani 1 1 d . . . . .
O2 O 0.2360(2) 0.10872(11) 0.4287(2) 0.0962(9) Uani 1 1 d . . . . .
O3 O 0.3402(3) 0.15820(16) 0.3502(2) 0.1095(10) Uani 1 1 d . . . . .
P1 P 0.4959(9) 0.62040(7) 0.7626(4) 0.0591(9) Uani 0.5 1 d D . P B -1
F1 F 0.3906(5) 0.6348(5) 0.7280(5) 0.129(2) Uani 0.5 1 d . . P B -1
F2 F 0.6066(5) 0.6030(5) 0.7962(5) 0.129(2) Uani 0.5 1 d . . P B -1
F3 F 0.4820(5) 0.5539(2) 0.7088(3) 0.1000(11) Uani 0.5 1 d . . P B -1
F4 F 0.5342(4) 0.6494(3) 0.6721(3) 0.0954(10) Uani 0.5 1 d D . P B -1
F5 F 0.5111(5) 0.6810(2) 0.8189(4) 0.1000(11) Uani 0.5 1 d . . P B -1
F6 F 0.4555(4) 0.5901(3) 0.8527(3) 0.0954(10) Uani 0.5 1 d D . P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.892(2) 2_656 ?
Co1 O1 1.892(2) . ?
Co1 N2' 1.903(2) 2_656 ?
Co1 N2 1.903(2) 2_656 ?
Co1 N2' 1.903(2) . ?
Co1 N2 1.903(2) . ?
Co1 N1' 1.954(2) 2_656 ?
Co1 N1 1.954(2) 2_656 ?
Co1 N1 1.954(2) . ?
Co1 N1' 1.954(2) . ?
N1 C1 1.499(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.517(8) . ?
C1 C6 1.517(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.521(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.516(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.491(4) . ?
C6 H6 1.0000 . ?
N2 C7 1.279(4) . ?
N1' C1' 1.437(11) . ?
N1' H1C 0.9100 . ?
N1' H1D 0.9100 . ?
C1' C6' 1.500(12) . ?
C1' C2' 1.514(17) . ?
C1' H1' 1.0000 . ?
C2' C3' 1.512(18) . ?
C2' H2C 0.9900 . ?
C2' H2D 0.9900 . ?
C3' C4' 1.486(15) . ?
C3' H3C 0.9900 . ?
C3' H3D 0.9900 . ?
C4' C5' 1.534(16) . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
C5' C6' 1.518(15) . ?
C5' H5C 0.9900 . ?
C5' H5D 0.9900 . ?
C6' N2' 1.585(10) . ?
C6' H6' 1.0000 . ?
N2' C7 1.279(4) . ?
C7 C8 1.432(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(4) . ?
C8 C13 1.423(4) . ?
C9 C10 1.366(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(5) . ?
C10 N3 1.461(4) . ?
C11 C12 1.373(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.416(4) . ?
C12 H12A 0.9500 . ?
C13 O1 1.302(3) . ?
N3 O2 1.225(4) . ?
N3 O3 1.228(5) . ?
P1 F5 1.509(6) . ?
P1 F1 1.518(13) . ?
P1 F4 1.572(5) . ?
P1 F6 1.590(5) . ?
P1 F3 1.594(5) . ?
P1 F2 1.596(13) . ?

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
O1 Co1 O1 89.84(14) 2_656 . ?
O1 Co1 N2' 94.61(9) 2_656 2_656 ?
O1 Co1 N2' 87.98(10) . 2_656 ?
O1 Co1 N2 94.61(9) 2_656 2_656 ?
O1 Co1 N2 87.98(10) . 2_656 ?
O1 Co1 N2' 87.98(10) 2_656 . ?
O1 Co1 N2' 94.61(9) . . ?
N2' Co1 N2' 176.35(14) 2_656 . ?
O1 Co1 N2 87.98(10) 2_656 . ?
O1 Co1 N2 94.61(9) . . ?
N2 Co1 N2 176.35(14) 2_656 . ?
O1 Co1 N1' 178.28(9) 2_656 2_656 ?
O1 Co1 N1' 88.44(10) . 2_656 ?
N2' Co1 N1' 85.33(10) 2_656 2_656 ?
N2' Co1 N1' 92.16(11) . 2_656 ?
O1 Co1 N1 178.28(9) 2_656 2_656 ?
O1 Co1 N1 88.44(10) . 2_656 ?
N2 Co1 N1 85.33(10) 2_656 2_656 ?
N2 Co1 N1 92.16(11) . 2_656 ?
O1 Co1 N1 88.44(10) 2_656 . ?
O1 Co1 N1 178.28(9) . . ?
N2 Co1 N1 92.16(11) 2_656 . ?
N2 Co1 N1 85.33(10) . . ?
N1 Co1 N1 93.28(13) 2_656 . ?
O1 Co1 N1' 88.44(10) 2_656 . ?
O1 Co1 N1' 178.28(9) . . ?
N2' Co1 N1' 92.16(11) 2_656 . ?
N2' Co1 N1' 85.33(10) . . ?
N1' Co1 N1' 93.28(13) 2_656 . ?
C1 N1 Co1 107.8(2) . . ?
C1 N1 H1A 110.2 . . ?
Co1 N1 H1A 110.2 . . ?
C1 N1 H1B 110.2 . . ?
Co1 N1 H1B 110.2 . . ?
H1A N1 H1B 108.5 . . ?
N1 C1 C2 114.2(5) . . ?
N1 C1 C6 106.7(3) . . ?
C2 C1 C6 111.4(6) . . ?
N1 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C6 C1 H1 108.1 . . ?
C1 C2 C3 109.7(7) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 111.1(7) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.7(5) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 108.7(5) . . ?
C6 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 114.8(4) . . ?
N2 C6 C1 102.6(3) . . ?
C5 C6 C1 111.4(4) . . ?
N2 C6 H6 109.2 . . ?
C5 C6 H6 109.2 . . ?
C1 C6 H6 109.2 . . ?
C7 N2 C6 121.5(2) . . ?
C7 N2 Co1 126.01(19) . . ?
C6 N2 Co1 112.4(2) . . ?
C1' N1' Co1 111.8(6) . . ?
C1' N1' H1C 109.3 . . ?
Co1 N1' H1C 109.3 . . ?
C1' N1' H1D 109.3 . . ?
Co1 N1' H1D 109.3 . . ?
H1C N1' H1D 107.9 . . ?
N1' C1' C6' 107.7(8) . . ?
N1' C1' C2' 115.3(12) . . ?
C6' C1' C2' 114.7(18) . . ?
N1' C1' H1' 106.1 . . ?
C6' C1' H1' 106.1 . . ?
C2' C1' H1' 106.1 . . ?
C3' C2' C1' 108.5(17) . . ?
C3' C2' H2C 110.0 . . ?
C1' C2' H2C 110.0 . . ?
C3' C2' H2D 110.0 . . ?
C1' C2' H2D 110.0 . . ?
H2C C2' H2D 108.4 . . ?
C4' C3' C2' 113.1(19) . . ?
C4' C3' H3C 109.0 . . ?
C2' C3' H3C 109.0 . . ?
C4' C3' H3D 109.0 . . ?
C2' C3' H3D 109.0 . . ?
H3C C3' H3D 107.8 . . ?
C3' C4' C5' 112.9(15) . . ?
C3' C4' H4C 109.0 . . ?
C5' C4' H4C 109.0 . . ?
C3' C4' H4D 109.0 . . ?
C5' C4' H4D 109.0 . . ?
H4C C4' H4D 107.8 . . ?
C6' C5' C4' 111.6(13) . . ?
C6' C5' H5C 109.3 . . ?
C4' C5' H5C 109.3 . . ?
C6' C5' H5D 109.3 . . ?
C4' C5' H5D 109.3 . . ?
H5C C5' H5D 108.0 . . ?
C1' C6' C5' 109.8(13) . . ?
C1' C6' N2' 102.5(8) . . ?
C5' C6' N2' 114.7(11) . . ?
C1' C6' H6' 109.8 . . ?
C5' C6' H6' 109.8 . . ?
N2' C6' H6' 109.8 . . ?
C7 N2' C6' 116.8(4) . . ?
C7 N2' Co1 126.01(19) . . ?
C6' N2' Co1 107.9(4) . . ?
N2' C7 C8 124.8(2) . . ?
N2 C7 C8 124.8(2) . . ?
N2 C7 H7A 117.6 . . ?
C8 C7 H7A 117.6 . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C7 117.2(3) . . ?
C13 C8 C7 123.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 N3 119.0(3) . . ?
C11 C10 N3 119.5(3) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
O1 C13 C12 118.0(3) . . ?
O1 C13 C8 124.4(3) . . ?
C12 C13 C8 117.6(3) . . ?
C13 O1 Co1 125.87(18) . . ?
O2 N3 O3 123.1(3) . . ?
O2 N3 C10 117.5(4) . . ?
O3 N3 C10 119.4(3) . . ?
F5 P1 F1 95.7(6) . . ?
F5 P1 F4 95.2(4) . . ?
F1 P1 F4 91.1(6) . . ?
F5 P1 F6 85.8(3) . . ?
F1 P1 F6 88.1(6) . . ?
F4 P1 F6 178.7(8) . . ?
F5 P1 F3 176.4(6) . . ?
F1 P1 F3 86.4(6) . . ?
F4 P1 F3 87.7(4) . . ?
F6 P1 F3 91.3(3) . . ?
F5 P1 F2 86.5(7) . . ?
F1 P1 F2 177.8(5) . . ?
F4 P1 F2 88.4(6) . . ?
F6 P1 F2 92.4(6) . . ?
F3 P1 F2 91.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 166.3(9) . . . . ?
Co1 N1 C1 C6 42.8(3) . . . . ?
N1 C1 C2 C3 -177.1(8) . . . . ?
C6 C1 C2 C3 -56.2(14) . . . . ?
C1 C2 C3 C4 55.4(15) . . . . ?
C2 C3 C4 C5 -57.2(10) . . . . ?
C3 C4 C5 C6 57.0(8) . . . . ?
C4 C5 C6 N2 -173.6(5) . . . . ?
C4 C5 C6 C1 -57.4(7) . . . . ?
N1 C1 C6 N2 -53.0(4) . . . . ?
C2 C1 C6 N2 -178.2(8) . . . . ?
N1 C1 C6 C5 -176.4(5) . . . . ?
C2 C1 C6 C5 58.4(9) . . . . ?
C5 C6 N2 C7 -20.7(6) . . . . ?
C1 C6 N2 C7 -141.8(3) . . . . ?
C5 C6 N2 Co1 162.0(4) . . . . ?
C1 C6 N2 Co1 41.0(3) . . . . ?
Co1 N1' C1' C6' -35.8(11) . . . . ?
Co1 N1' C1' C2' -165(3) . . . . ?
N1' C1' C2' C3' -178(2) . . . . ?
C6' C1' C2' C3' 56(4) . . . . ?
C1' C2' C3' C4' -54(4) . . . . ?
C2' C3' C4' C5' 53(3) . . . . ?
C3' C4' C5' C6' -52(3) . . . . ?
N1' C1' C6' C5' 174.0(14) . . . . ?
C2' C1' C6' C5' -56(3) . . . . ?
N1' C1' C6' N2' 51.6(11) . . . . ?
C2' C1' C6' N2' -179(2) . . . . ?
C4' C5' C6' C1' 52(3) . . . . ?
C4' C5' C6' N2' 166.4(16) . . . . ?
C1' C6' N2' C7 165.1(6) . . . . ?
C5' C6' N2' C7 46.1(17) . . . . ?
C1' C6' N2' Co1 -46.1(8) . . . . ?
C5' C6' N2' Co1 -165.1(15) . . . . ?
C6' N2' C7 C8 148.5(5) . . . . ?
Co1 N2' C7 C8 6.0(5) . . . . ?
C6 N2 C7 C8 -170.9(3) . . . . ?
Co1 N2 C7 C8 6.0(5) . . . . ?
N2' C7 C8 C9 179.4(3) . . . . ?
N2 C7 C8 C9 179.4(3) . . . . ?
N2' C7 C8 C13 1.4(5) . . . . ?
N2 C7 C8 C13 1.4(5) . . . . ?
C13 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C8 C9 C10 N3 177.2(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
N3 C10 C11 C12 -176.7(3) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 O1 178.9(3) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C9 C8 C13 O1 -178.4(3) . . . . ?
C7 C8 C13 O1 -0.4(5) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C7 C8 C13 C12 178.0(3) . . . . ?
C12 C13 O1 Co1 173.7(2) . . . . ?
C8 C13 O1 Co1 -7.9(4) . . . . ?
O1 Co1 O1 C13 -76.7(2) 2_656 . . . ?
N2' Co1 O1 C13 -171.3(2) 2_656 . . . ?
N2 Co1 O1 C13 -171.3(2) 2_656 . . . ?
N2' Co1 O1 C13 11.3(3) . . . . ?
N2 Co1 O1 C13 11.3(3) . . . . ?
N1' Co1 O1 C13 103.3(2) 2_656 . . . ?
N1 Co1 O1 C13 103.3(2) 2_656 . . . ?
C9 C10 N3 O2 -174.4(3) . . . . ?
C11 C10 N3 O2 2.3(5) . . . . ?
C9 C10 N3 O3 4.8(5) . . . . ?
C11 C10 N3 O3 -178.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O2 0.91 2.02 2.926(4) 177.8 8_556
N1' H1D O2 0.91 2.09 2.926(4) 153.0 8_556

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.056



_chemical_properties_physical    'Air-sensitive, Hygroscopic'
