# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_pl4001
_audit_creation_date             2014-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C252 H276 Co4 N48, 6(F6 P)'
_chemical_formula_sum            'C252 H276 Co4 F36 N48 P6'
_chemical_formula_weight         5082.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C252 H276 Co4 F72 N48 P12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3540 0.9120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0990 0.0910 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.5162(6)
_cell_length_b                   30.5162(6)
_cell_length_c                   71.022(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     57278(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    26199
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.4920
_cell_measurement_theta_min      1.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15876
_exptl_crystal_recrystallization_method 
'From acetonitrile and diisopropyl ether.'
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.335
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            54444
_diffrn_reflns_point_group_measured_fraction_full 0.335
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         16.681
_diffrn_reflns_theta_min         1.519
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.335
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;

_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'

_diffrn_measurement_method       'omega rotation with 1 degree frames'
_diffrn_orient_matrix_UB_11      -0.0075661000
_diffrn_orient_matrix_UB_12      -0.0179916000
_diffrn_orient_matrix_UB_13      -0.0070314000
_diffrn_orient_matrix_UB_21      0.0194786000
_diffrn_orient_matrix_UB_22      0.0169750000
_diffrn_orient_matrix_UB_23      -0.0056210000
_diffrn_orient_matrix_UB_31      0.0155572000
_diffrn_orient_matrix_UB_32      -0.0082165000
_diffrn_orient_matrix_UB_33      0.0036250000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6141
_reflns_number_total             7730
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     16.68
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     1113
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1218
_refine_ls_restrained_S_all      1.537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3455
_refine_special_details          
;
Compound MB-1-110 was provided as well-formed dark orange crystals.   The 
crystals were observed to desolvate immediately when removed from the mother 
liquor; the rate of desolvation was such that the crystal integrity was 
quickly destroyed in a shorter timeframe than it takes to select and mount a 
suitable crystal on the diffractometer.  To aid with data collection a small 
sample were sent to Diamond Light Source, where data were 
collected at beamline I-19.  The crystal was mounted inside a capillary 
along with some mother liquor to prevent desolvation.  As a consequence the 
orientation of the crystal was not fixed with respect to the goniometer during 
data collection (i.e. the crystal unavoidably moved about) and so the complete 
data set consists of, effectively, multiple overlapping diffraction patterns 
with no fixed orientation relationship between them.  This was partly 
corrected for by integrating using the "follow sudden discontinuous sample 
orientation changes" option in the CrysAlisPro software.  The software does a 
good job of modelling the crystal motion during data collection, but is not 
perfect.

Despite the experimental challenges the structure solved with relative ease 
using direct methods.

There are, of course, numerous issues with this structure.  It must be 
remembered that synchrotron data collection is a procedure of last resort and, 
in this case, was carried out on a crystal which was surrounded by mother 
liquor and was able to move during data collection.  

Issue 1.  Charge balance.

Two PF6- ions per asymmetric unit (x3 = 6 per complete cluster) were easily 
identified and refined without any sort of geometric or displacement ellipsoid 
restraints.  However, this is not enough to balance the expected charge since 
each Co site has been assigned oxidation state (III).  This conclusion is 
based on the synthetic procedure, on comparison of Co-N bond distances with 
values for both Co(II) and Co(III) identified from  Cambridge Structural 
Database search, and nmr evidence which provides no evidence of paramagnetism 
associated with Co(III).  However, the largest residual peak in a difference 
Fourier map is 2.42 electrons high; it is almost impossible to identify the 
remaining counterions (which could be perchlorate, nitrate or chloride) from 
the residual difference map.


Issue 2.  Residual electron density.

Charge balance issues aside, the structure contains a lot of residual electron 
density which is smeared over a very large region of space and simply cannot 
be modelled using discrete atoms to form chemically sensible, reasonable 
fragments.  The solvent masking procedure of the program Olex2 was used to 
identify electron density consisting of 6518 electrons in a volume of 27355 A3 
in the unit cell.  Standard crystallographic practice is to assign this 
missing density to a proportion of missing solvent or (less commonly) 
counterions and include this solvent in the chemical formula and all 
derived values (molecular mass, crystal density etc).  In this instance to do 
so would be complete guess work and has not been attempted.  

Overall the structure is useful for confirming the shape of the cluster and 
atomic connectivity only and should not be used for further analysis.

;


_vrf_PLAT019_pl4001              
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.335 Why ? 
RESPONSE: This was a very challenging compound.  Please see the 
_refine_special_details section of the CIF for more information.
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6), C11(H11), C35(H35), C37(H37), C42(H42), C46(H46), C48(H48),
 C53(H53), C77(H77), C79(H79), C84(H84)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,
 H45B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C74(H74A,H74B), C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B),
  C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C23(H23),
 C24(H24), C26(H26), C27(H27), C29(H29), C31(H31), C54(H54), C57(H57), C58(H58),
  C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69),
 C70(H70), C73(H73)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.6667 0.3333 0.58494(3) 0.0838(9) Uani 1 3 d S T P . .
Co2 Co 0.62666(4) 0.56266(4) 0.73838(2) 0.0722(7) Uani 1 1 d . . . . .
N1 N 0.7274(3) 0.3754(3) 0.57047(12) 0.096(2) Uani 1 1 d . . . . .
N2 N 0.7458(4) 0.3694(4) 0.55470(14) 0.109(3) Uani 1 1 d . . . . .
N3 N 0.7867(4) 0.4128(4) 0.55120(14) 0.124(3) Uani 1 1 d . . . . .
N4 N 0.6973(3) 0.3983(3) 0.60035(11) 0.086(2) Uani 1 1 d . . . . .
N5 N 0.5617(3) 0.5555(2) 0.74149(12) 0.073(2) Uani 1 1 d . . . . .
N6 N 0.5425(3) 0.5714(3) 0.75456(12) 0.091(2) Uani 1 1 d . . . . .
N7 N 0.4951(4) 0.5556(3) 0.74824(15) 0.113(3) Uani 1 1 d . . . . .
N8 N 0.5954(3) 0.5251(2) 0.71491(11) 0.071(2) Uani 1 1 d . . . . .
N9 N 0.6486(3) 0.5939(3) 0.76203(12) 0.082(2) Uani 1 1 d . . . . .
N10 N 0.6704(3) 0.6409(3) 0.76754(15) 0.096(2) Uani 1 1 d . . . . .
N11 N 0.6752(3) 0.6400(4) 0.78611(15) 0.103(3) Uani 1 1 d . . . . .
N12 N 0.6058(3) 0.5020(3) 0.75304(11) 0.074(2) Uani 1 1 d . . . . .
N13 N 0.3749(3) 0.0273(3) 0.72555(11) 0.079(2) Uani 1 1 d . . . . .
N14 N 0.3462(3) -0.0209(3) 0.72124(13) 0.093(2) Uani 1 1 d . . . . .
N15 N 0.3066(3) -0.0230(3) 0.71220(14) 0.105(3) Uani 1 1 d . . . . .
N16 N 0.4266(3) 0.1214(3) 0.73233(11) 0.077(2) Uani 1 1 d . . . . .
C1 C 0.8159(5) 0.4202(6) 0.5331(2) 0.154(4) Uani 1 1 d . . . . .
H1A H 0.8514 0.4429 0.5357 0.185 Uiso 1 1 calc R . . . .
H1B H 0.8122 0.3878 0.5296 0.185 Uiso 1 1 calc R . . . .
C2 C 0.8028(5) 0.4396(6) 0.5170(2) 0.133(4) Uani 1 1 d . . . . .
C3 C 0.8356(5) 0.4439(6) 0.5007(2) 0.175(5) Uani 1 1 d . . . . .
H3A H 0.8706 0.4673 0.5040 0.210 Uiso 1 1 calc R . . . .
H3B H 0.8325 0.4111 0.4984 0.210 Uiso 1 1 calc R . . . .
C4 C 0.8235(7) 0.4614(8) 0.4832(3) 0.181(5) Uani 1 1 d . . . . .
H4 H 0.8468 0.4639 0.4732 0.218 Uiso 1 1 calc R . . . .
C5 C 0.8311(8) 0.5073(8) 0.4871(3) 0.223(7) Uani 1 1 d . . . . .
H5A H 0.8254 0.5214 0.4758 0.268 Uiso 1 1 calc R . . . .
H5B H 0.8663 0.5287 0.4906 0.268 Uiso 1 1 calc R . . . .
C6 C 0.7955(8) 0.5103(7) 0.5041(3) 0.205(6) Uani 1 1 d . . . . .
H6 H 0.8016 0.5447 0.5061 0.246 Uiso 1 1 calc R . . . .
C7 C 0.8138(7) 0.4898(6) 0.5214(3) 0.187(5) Uani 1 1 d . . . . .
H7A H 0.8499 0.5115 0.5234 0.224 Uiso 1 1 calc R . . . .
H7B H 0.7963 0.4896 0.5329 0.224 Uiso 1 1 calc R . . . .
C8 C 0.7488(4) 0.4050(5) 0.51142(18) 0.133(4) Uani 1 1 d . . . . .
H8A H 0.7269 0.4044 0.5214 0.160 Uiso 1 1 calc R . . . .
H8B H 0.7433 0.3710 0.5101 0.160 Uiso 1 1 calc R . . . .
C9 C 0.7717(6) 0.4248(6) 0.4776(2) 0.173(5) Uani 1 1 d . . . . .
H9A H 0.7688 0.3920 0.4756 0.208 Uiso 1 1 calc R . . . .
H9B H 0.7637 0.4354 0.4659 0.208 Uiso 1 1 calc R . . . .
C10 C 0.7380(8) 0.4713(8) 0.4967(3) 0.207(6) Uani 1 1 d . . . . .
H10A H 0.7136 0.4678 0.5062 0.248 Uiso 1 1 calc R . . . .
H10B H 0.7312 0.4843 0.4853 0.248 Uiso 1 1 calc R . . . .
C11 C 0.7336(6) 0.4202(7) 0.4929(2) 0.171(5) Uani 1 1 d . . . . .
H11 H 0.6990 0.3951 0.4893 0.205 Uiso 1 1 calc R . . . .
C12 C 0.7954(4) 0.4475(5) 0.56462(17) 0.129(4) Uani 1 1 d . . . . .
H12 H 0.8220 0.4807 0.5651 0.154 Uiso 1 1 calc R . . . .
C13 C 0.7578(4) 0.4240(4) 0.57702(16) 0.101(3) Uani 1 1 d . . . . .
C14 C 0.7409(4) 0.4364(4) 0.59379(15) 0.095(3) Uani 1 1 d . . . . .
C15 C 0.7672(5) 0.4791(5) 0.60435(19) 0.149(5) Uani 1 1 d . . . . .
H15 H 0.7998 0.5034 0.6008 0.179 Uiso 1 1 calc R . . . .
C16 C 0.7459(5) 0.4866(5) 0.62043(19) 0.140(5) Uani 1 1 d . . . . .
H16 H 0.7636 0.5165 0.6272 0.168 Uiso 1 1 calc R . . . .
C17 C 0.6991(4) 0.4502(4) 0.62624(15) 0.098(3) Uani 1 1 d . . . . .
C18 C 0.6761(4) 0.4058(4) 0.61602(14) 0.085(3) Uani 1 1 d . . . . .
H18 H 0.6447 0.3798 0.6200 0.102 Uiso 1 1 calc R . . . .
C19 C 0.6729(4) 0.4583(4) 0.64161(15) 0.100(3) Uani 1 1 d . . . . .
C20 C 0.6973(5) 0.4974(5) 0.6535(2) 0.159(6) Uani 1 1 d . . . . .
H20 H 0.7320 0.5192 0.6522 0.191 Uiso 1 1 calc R . . . .
C21 C 0.6695(5) 0.5053(5) 0.6681(2) 0.158(6) Uani 1 1 d . . . . .
H21 H 0.6869 0.5333 0.6759 0.189 Uiso 1 1 calc R . . . .
C22 C 0.6209(4) 0.4751(4) 0.67107(14) 0.087(3) Uani 1 1 d . . . . .
C23 C 0.5968(5) 0.4370(5) 0.65803(19) 0.141(5) Uani 1 1 d . . . . .
H23 H 0.5619 0.4160 0.6590 0.169 Uiso 1 1 calc R . . . .
C24 C 0.6207(5) 0.4288(5) 0.64419(19) 0.145(5) Uani 1 1 d . . . . .
H24 H 0.6020 0.4024 0.6358 0.174 Uiso 1 1 calc R . . . .
C25 C 0.5924(4) 0.4844(4) 0.68586(15) 0.089(3) Uani 1 1 d . . . . .
C26 C 0.5415(5) 0.4701(5) 0.68469(18) 0.124(4) Uani 1 1 d . . . . .
H26 H 0.5225 0.4510 0.6745 0.149 Uiso 1 1 calc R . . . .
C27 C 0.5192(4) 0.4835(4) 0.69797(17) 0.108(4) Uani 1 1 d . . . . .
H27 H 0.4849 0.4728 0.6971 0.130 Uiso 1 1 calc R . . . .
C28 C 0.5461(4) 0.5118(3) 0.71221(15) 0.082(3) Uani 1 1 d . . . . .
C29 C 0.6179(3) 0.5118(3) 0.70197(14) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.6516 0.5211 0.7036 0.089 Uiso 1 1 calc R . . . .
C30 C 0.5281(4) 0.5305(4) 0.72804(16) 0.089(3) Uani 1 1 d . . . . .
C31 C 0.4850(4) 0.5305(4) 0.73289(19) 0.117(4) Uani 1 1 d . . . . .
H31 H 0.4544 0.5153 0.7264 0.141 Uiso 1 1 calc R . . . .
C32 C 0.4628(4) 0.5676(5) 0.7603(2) 0.151(4) Uani 1 1 d . . . . .
H32A H 0.4747 0.5718 0.7732 0.181 Uiso 1 1 calc R . . . .
H32B H 0.4283 0.5394 0.7600 0.181 Uiso 1 1 calc R . . . .
C33 C 0.4631(5) 0.6157(6) 0.7540(3) 0.155(4) Uani 1 1 d . . . . .
C34 C 0.4286(6) 0.6216(6) 0.7683(3) 0.208(6) Uani 1 1 d . . . . .
H34A H 0.4420 0.6246 0.7809 0.250 Uiso 1 1 calc R . . . .
H34B H 0.3949 0.5922 0.7679 0.250 Uiso 1 1 calc R . . . .
C35 C 0.4263(8) 0.6718(9) 0.7630(4) 0.229(7) Uani 1 1 d . . . . .
H35 H 0.4026 0.6749 0.7714 0.274 Uiso 1 1 calc R . . . .
C36 C 0.4077(9) 0.6655(10) 0.7434(4) 0.262(8) Uani 1 1 d . . . . .
H36A H 0.4024 0.6934 0.7401 0.315 Uiso 1 1 calc R . . . .
H36B H 0.3754 0.6344 0.7424 0.315 Uiso 1 1 calc R . . . .
C37 C 0.4480(8) 0.6636(8) 0.7284(4) 0.238(7) Uani 1 1 d . . . . .
H37 H 0.4382 0.6644 0.7153 0.286 Uiso 1 1 calc R . . . .
C38 C 0.4459(6) 0.6133(7) 0.7331(3) 0.193(5) Uani 1 1 d . . . . .
H38A H 0.4682 0.6082 0.7247 0.231 Uiso 1 1 calc R . . . .
H38B H 0.4118 0.5852 0.7314 0.231 Uiso 1 1 calc R . . . .
C39 C 0.5140(5) 0.6613(5) 0.7558(3) 0.174(5) Uani 1 1 d . . . . .
H39A H 0.5367 0.6593 0.7467 0.209 Uiso 1 1 calc R . . . .
H39B H 0.5273 0.6621 0.7683 0.209 Uiso 1 1 calc R . . . .
C40 C 0.4763(7) 0.7137(7) 0.7660(3) 0.215(7) Uani 1 1 d . . . . .
H40A H 0.4867 0.7134 0.7788 0.258 Uiso 1 1 calc R . . . .
H40B H 0.4765 0.7453 0.7639 0.258 Uiso 1 1 calc R . . . .
C41 C 0.4990(9) 0.7086(9) 0.7329(4) 0.238(7) Uani 1 1 d . . . . .
H41A H 0.5245 0.7074 0.7251 0.286 Uiso 1 1 calc R . . . .
H41B H 0.4987 0.7394 0.7298 0.286 Uiso 1 1 calc R . . . .
C42 C 0.5126(8) 0.7099(7) 0.7525(4) 0.212(6) Uani 1 1 d . . . . .
H42 H 0.5466 0.7389 0.7545 0.254 Uiso 1 1 calc R . . . .
C43 C 0.6989(4) 0.6874(4) 0.79613(18) 0.126(4) Uani 1 1 d . . . . .
H43A H 0.7211 0.7138 0.7875 0.151 Uiso 1 1 calc R . . . .
H43B H 0.7201 0.6855 0.8059 0.151 Uiso 1 1 calc R . . . .
C44 C 0.6653(5) 0.7026(5) 0.8048(2) 0.134(4) Uani 1 1 d . . . . .
C45 C 0.6972(6) 0.7527(5) 0.8152(3) 0.191(6) Uani 1 1 d . . . . .
H45A H 0.7216 0.7774 0.8065 0.229 Uiso 1 1 calc R . . . .
H45B H 0.7158 0.7477 0.8252 0.229 Uiso 1 1 calc R . . . .
C46 C 0.6645(9) 0.7735(8) 0.8236(4) 0.215(7) Uani 1 1 d . . . . .
H46 H 0.6857 0.8065 0.8296 0.258 Uiso 1 1 calc R . . . .
C47 C 0.6340(10) 0.7406(10) 0.8357(4) 0.255(8) Uani 1 1 d . . . . .
H47A H 0.6175 0.7558 0.8426 0.306 Uiso 1 1 calc R . . . .
H47B H 0.6541 0.7342 0.8446 0.306 Uiso 1 1 calc R . . . .
C48 C 0.5845(9) 0.6793(9) 0.8264(4) 0.231(7) Uani 1 1 d . . . . .
H48 H 0.5588 0.6562 0.8353 0.277 Uiso 1 1 calc R . . . .
C49 C 0.6271(7) 0.6630(6) 0.8185(3) 0.194(6) Uani 1 1 d . . . . .
H49A H 0.6451 0.6596 0.8291 0.233 Uiso 1 1 calc R . . . .
H49B H 0.6092 0.6305 0.8122 0.233 Uiso 1 1 calc R . . . .
C50 C 0.6348(5) 0.7107(5) 0.7899(2) 0.156(4) Uani 1 1 d . . . . .
H50A H 0.6132 0.6784 0.7838 0.187 Uiso 1 1 calc R . . . .
H50B H 0.6581 0.7332 0.7805 0.187 Uiso 1 1 calc R . . . .
C51 C 0.6339(7) 0.7768(7) 0.8093(3) 0.213(6) Uani 1 1 d . . . . .
H51A H 0.6560 0.8051 0.8013 0.256 Uiso 1 1 calc R . . . .
H51B H 0.6110 0.7857 0.8154 0.256 Uiso 1 1 calc R . . . .
C52 C 0.5675(9) 0.6943(9) 0.8108(4) 0.226(7) Uani 1 1 d . . . . .
H52A H 0.5463 0.7071 0.8156 0.271 Uiso 1 1 calc R . . . .
H52B H 0.5453 0.6636 0.8039 0.271 Uiso 1 1 calc R . . . .
C53 C 0.6018(7) 0.7321(7) 0.7964(3) 0.195(6) Uani 1 1 d . . . . .
H53 H 0.5845 0.7392 0.7862 0.234 Uiso 1 1 calc R . . . .
C54 C 0.6570(5) 0.5926(5) 0.79263(19) 0.120(4) Uani 1 1 d . . . . .
H54 H 0.6569 0.5828 0.8050 0.143 Uiso 1 1 calc R . . . .
C55 C 0.6388(4) 0.5621(4) 0.77726(17) 0.096(3) Uani 1 1 d . . . . .
C56 C 0.6137(4) 0.5096(4) 0.77168(16) 0.089(3) Uani 1 1 d . . . . .
C57 C 0.5991(6) 0.4709(5) 0.78488(18) 0.144(5) Uani 1 1 d . . . . .
H57 H 0.6043 0.4773 0.7977 0.173 Uiso 1 1 calc R . . . .
C58 C 0.5759(6) 0.4214(4) 0.77750(19) 0.137(5) Uani 1 1 d . . . . .
H58 H 0.5671 0.3944 0.7856 0.164 Uiso 1 1 calc R . . . .
C59 C 0.5660(4) 0.4121(4) 0.75896(16) 0.091(3) Uani 1 1 d . . . . .
C60 C 0.5822(3) 0.4537(3) 0.74705(14) 0.074(3) Uani 1 1 d . . . . .
H60 H 0.5765 0.4477 0.7342 0.089 Uiso 1 1 calc R . . . .
C61 C 0.5391(4) 0.3611(4) 0.75106(15) 0.089(3) Uani 1 1 d . . . . .
C62 C 0.5404(5) 0.3212(4) 0.76008(19) 0.136(5) Uani 1 1 d . . . . .
H62 H 0.5613 0.3275 0.7704 0.163 Uiso 1 1 calc R . . . .
C63 C 0.5104(5) 0.2722(4) 0.75362(18) 0.119(4) Uani 1 1 d . . . . .
H63 H 0.5113 0.2461 0.7600 0.142 Uiso 1 1 calc R . . . .
C64 C 0.4800(4) 0.2606(4) 0.73855(16) 0.091(3) Uani 1 1 d . . . . .
C65 C 0.4813(5) 0.2990(4) 0.72899(18) 0.122(4) Uani 1 1 d . . . . .
H65 H 0.4619 0.2926 0.7182 0.147 Uiso 1 1 calc R . . . .
C66 C 0.5121(5) 0.3493(4) 0.73527(18) 0.120(4) Uani 1 1 d . . . . .
H66 H 0.5136 0.3754 0.7280 0.144 Uiso 1 1 calc R . . . .
C67 C 0.4463(4) 0.2068(4) 0.73258(15) 0.089(3) Uani 1 1 d . . . . .
C68 C 0.4570(3) 0.1705(3) 0.73698(13) 0.078(3) Uani 1 1 d . . . . .
H68 H 0.4868 0.1795 0.7435 0.093 Uiso 1 1 calc R . . . .
C69 C 0.4018(4) 0.1923(4) 0.72263(19) 0.123(4) Uani 1 1 d . . . . .
H69 H 0.3933 0.2165 0.7192 0.148 Uiso 1 1 calc R . . . .
C70 C 0.3710(4) 0.1436(4) 0.7180(2) 0.123(4) Uani 1 1 d . . . . .
H70 H 0.3412 0.1341 0.7114 0.148 Uiso 1 1 calc R . . . .
C71 C 0.3836(4) 0.1081(4) 0.72288(16) 0.093(3) Uani 1 1 d . . . . .
C72 C 0.3547(4) 0.0547(4) 0.71898(16) 0.089(3) Uani 1 1 d . . . . .
C73 C 0.3108(4) 0.0220(4) 0.71036(17) 0.104(3) Uani 1 1 d . . . . .
H73 H 0.2883 0.0297 0.7044 0.125 Uiso 1 1 calc R . . . .
C74 C 0.2652(4) -0.0719(4) 0.7056(2) 0.128(4) Uani 1 1 d . . . . .
H74A H 0.2782 -0.0949 0.7042 0.154 Uiso 1 1 calc R . . . .
H74B H 0.2547 -0.0671 0.6933 0.154 Uiso 1 1 calc R . . . .
C75 C 0.2203(5) -0.0961(4) 0.7179(2) 0.134(4) Uani 1 1 d . . . . .
C76 C 0.2352(5) -0.1051(5) 0.7377(2) 0.157(4) Uani 1 1 d . . . . .
H76A H 0.2530 -0.1240 0.7367 0.188 Uiso 1 1 calc R . . . .
H76B H 0.2575 -0.0729 0.7437 0.188 Uiso 1 1 calc R . . . .
C77 C 0.1869(6) -0.1350(6) 0.7494(3) 0.192(5) Uani 1 1 d . . . . .
H77 H 0.1963 -0.1413 0.7619 0.230 Uiso 1 1 calc R . . . .
C78 C 0.1523(6) -0.1861(6) 0.7399(3) 0.210(6) Uani 1 1 d . . . . .
H78A H 0.1699 -0.2050 0.7386 0.253 Uiso 1 1 calc R . . . .
H78B H 0.1223 -0.2059 0.7475 0.253 Uiso 1 1 calc R . . . .
C79 C 0.1370(6) -0.1768(7) 0.7206(4) 0.206(6) Uani 1 1 d . . . . .
H79 H 0.1145 -0.2093 0.7145 0.247 Uiso 1 1 calc R . . . .
C80 C 0.1837(5) -0.1473(5) 0.7087(3) 0.180(5) Uani 1 1 d . . . . .
H80A H 0.1741 -0.1417 0.6963 0.216 Uiso 1 1 calc R . . . .
H80B H 0.2007 -0.1668 0.7072 0.216 Uiso 1 1 calc R . . . .
C81 C 0.1950(5) -0.0666(5) 0.7201(2) 0.162(5) Uani 1 1 d . . . . .
H81A H 0.1847 -0.0610 0.7079 0.194 Uiso 1 1 calc R . . . .
H81B H 0.2187 -0.0338 0.7254 0.194 Uiso 1 1 calc R . . . .
C82 C 0.1617(7) -0.1062(7) 0.7518(3) 0.208(6) Uani 1 1 d . . . . .
H82A H 0.1841 -0.0750 0.7583 0.250 Uiso 1 1 calc R . . . .
H82B H 0.1319 -0.1253 0.7595 0.250 Uiso 1 1 calc R . . . .
C83 C 0.1087(6) -0.1479(7) 0.7237(3) 0.218(6) Uani 1 1 d . . . . .
H83A H 0.0795 -0.1676 0.7316 0.262 Uiso 1 1 calc R . . . .
H83B H 0.0971 -0.1423 0.7117 0.262 Uiso 1 1 calc R . . . .
C84 C 0.1462(6) -0.0941(7) 0.7336(3) 0.194(5) Uani 1 1 d . . . . .
H84 H 0.1299 -0.0737 0.7354 0.233 Uiso 1 1 calc R . . . .
P2 P 0.8224(3) 0.7339(3) 0.76297(14) 0.245(3) Uani 1 1 d . . . . .
F7 F 0.8171(6) 0.7277(7) 0.7846(3) 0.338(7) Uani 1 1 d . . . . .
F8 F 0.7928(5) 0.7620(5) 0.7641(2) 0.280(5) Uani 1 1 d . . . . .
F9 F 0.8737(4) 0.7871(5) 0.7645(2) 0.288(6) Uani 1 1 d . . . . .
F10 F 0.8215(6) 0.7386(6) 0.7398(3) 0.316(6) Uani 1 1 d . . . . .
F11 F 0.8508(6) 0.7069(6) 0.7585(3) 0.319(6) Uani 1 1 d . . . . .
F12 F 0.7780(5) 0.6800(5) 0.7616(2) 0.283(6) Uani 1 1 d . . . . .
P1 P 0.8064(3) 0.7823(2) 0.66471(11) 0.203(2) Uani 1 1 d . . . . .
F1 F 0.8086(6) 0.7516(6) 0.6825(2) 0.301(6) Uani 1 1 d . . . . .
F2 F 0.7628(6) 0.7868(6) 0.6732(2) 0.296(6) Uani 1 1 d . . . . .
F3 F 0.8443(6) 0.8307(5) 0.6762(2) 0.288(5) Uani 1 1 d . . . . .
F4 F 0.8087(5) 0.8208(4) 0.64935(18) 0.246(4) Uani 1 1 d . . . . .
F5 F 0.8527(5) 0.7850(5) 0.6566(2) 0.265(5) Uani 1 1 d . . . . .
F6 F 0.7816(7) 0.7395(6) 0.6500(3) 0.319(6) 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
Co1 N1 1.940(9) 3_665 ?
Co1 N1 1.940(9) 2_655 ?
Co1 N1 1.940(9) . ?
Co1 N4 2.037(8) 2_655 ?
Co1 N4 2.037(8) . ?
Co1 N4 2.037(8) 3_665 ?
Co2 N5 1.895(7) . ?
Co2 N8 1.978(8) . ?
Co2 N9 1.881(8) . ?
Co2 N12 1.934(8) . ?
Co2 N13 1.893(8) 3_665 ?
Co2 N16 1.983(7) 3_665 ?
N1 N2 1.305(11) . ?
N1 C13 1.378(12) . ?
N2 N3 1.312(12) . ?
N3 C1 1.518(16) . ?
N3 C12 1.347(14) . ?
N4 C14 1.339(12) . ?
N4 C18 1.362(11) . ?
N5 N6 1.314(9) . ?
N5 C30 1.328(11) . ?
N6 N7 1.352(11) . ?
N7 C31 1.279(13) . ?
N7 C32 1.485(14) . ?
N8 C28 1.362(11) . ?
N8 C29 1.326(10) . ?
N9 N10 1.305(10) . ?
N9 C55 1.383(12) . ?
N10 N11 1.328(12) . ?
N11 C43 1.439(13) . ?
N11 C54 1.346(14) . ?
N12 C56 1.345(12) . ?
N12 C60 1.344(10) . ?
N13 Co2 1.893(8) 2_655 ?
N13 N14 1.317(9) . ?
N13 C72 1.346(11) . ?
N14 N15 1.340(11) . ?
N15 C73 1.321(12) . ?
N15 C74 1.470(13) . ?
N16 Co2 1.983(7) 2_655 ?
N16 C68 1.352(11) . ?
N16 C71 1.343(11) . ?
C1 C2 1.428(18) . ?
C2 C3 1.496(17) . ?
C2 C7 1.428(19) . ?
C2 C8 1.500(16) . ?
C3 C4 1.47(2) . ?
C4 C5 1.33(2) . ?
C4 C9 1.46(2) . ?
C5 C6 1.65(2) . ?
C6 C7 1.60(2) . ?
C6 C10 1.64(2) . ?
C8 C11 1.542(19) . ?
C9 C11 1.544(19) . ?
C10 C11 1.52(2) . ?
C12 C13 1.336(14) . ?
C13 C14 1.423(14) . ?
C14 C15 1.363(14) . ?
C15 C16 1.388(15) . ?
C16 C17 1.364(14) . ?
C17 C18 1.381(13) . ?
C17 C19 1.445(14) . ?
C19 C20 1.341(14) . ?
C19 C24 1.397(15) . ?
C20 C21 1.436(16) . ?
C21 C22 1.315(15) . ?
C22 C23 1.377(14) . ?
C22 C25 1.477(14) . ?
C23 C24 1.321(15) . ?
C25 C26 1.392(14) . ?
C25 C29 1.401(13) . ?
C26 C27 1.338(14) . ?
C27 C28 1.316(13) . ?
C28 C30 1.485(14) . ?
C30 C31 1.359(13) . ?
C32 C33 1.53(2) . ?
C33 C34 1.537(18) . ?
C33 C38 1.57(2) . ?
C33 C39 1.485(17) . ?
C34 C35 1.61(3) . ?
C35 C36 1.48(3) . ?
C35 C40 1.43(2) . ?
C36 C37 1.65(3) . ?
C37 C38 1.54(2) . ?
C37 C41 1.51(3) . ?
C39 C42 1.52(2) . ?
C40 C42 1.51(2) . ?
C41 C42 1.45(3) . ?
C43 C44 1.457(15) . ?
C44 C45 1.532(16) . ?
C44 C49 1.53(2) . ?
C44 C50 1.504(18) . ?
C45 C46 1.55(2) . ?
C46 C47 1.30(3) . ?
C46 C51 1.42(3) . ?
C47 C48 1.84(3) . ?
C48 C49 1.70(2) . ?
C48 C52 1.39(3) . ?
C50 C53 1.520(18) . ?
C51 C53 1.53(2) . ?
C52 C53 1.51(3) . ?
C54 C55 1.361(14) . ?
C55 C56 1.443(14) . ?
C56 C57 1.395(14) . ?
C57 C58 1.410(15) . ?
C58 C59 1.349(15) . ?
C59 C60 1.395(12) . ?
C59 C61 1.459(14) . ?
C61 C62 1.393(14) . ?
C61 C66 1.330(14) . ?
C62 C63 1.385(15) . ?
C63 C64 1.342(14) . ?
C64 C65 1.339(13) . ?
C64 C67 1.498(14) . ?
C65 C66 1.411(14) . ?
C67 C68 1.339(12) . ?
C67 C69 1.394(14) . ?
C69 C70 1.343(14) . ?
C70 C71 1.365(13) . ?
C71 C72 1.439(13) . ?
C72 C73 1.352(13) . ?
C74 C75 1.472(17) . ?
C75 C76 1.548(19) . ?
C75 C80 1.538(18) . ?
C75 C81 1.459(17) . ?
C76 C77 1.53(2) . ?
C77 C78 1.54(2) . ?
C77 C82 1.44(2) . ?
C78 C79 1.52(2) . ?
C79 C80 1.51(2) . ?
C79 C83 1.53(2) . ?
C81 C84 1.61(2) . ?
C82 C84 1.48(2) . ?
C83 C84 1.62(2) . ?
P2 F7 1.54(2) . ?
P2 F8 1.529(15) . ?
P2 F9 1.599(14) . ?
P2 F10 1.652(19) . ?
P2 F11 1.496(17) . ?
P2 F12 1.524(13) . ?
P1 F1 1.591(16) . ?
P1 F2 1.526(15) . ?
P1 F3 1.575(16) . ?
P1 F4 1.580(13) . ?
P1 F5 1.492(13) . ?
P1 F6 1.543(18) . ?

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
N1 Co1 N1 94.5(3) 3_665 2_655 ?
N1 Co1 N1 94.5(3) 3_665 . ?
N1 Co1 N1 94.5(3) 2_655 . ?
N1 Co1 N4 92.7(3) 2_655 . ?
N1 Co1 N4 92.7(3) 3_665 2_655 ?
N1 Co1 N4 171.0(3) 2_655 3_665 ?
N1 Co1 N4 79.6(4) 2_655 2_655 ?
N1 Co1 N4 171.0(3) 3_665 . ?
N1 Co1 N4 92.7(3) . 3_665 ?
N1 Co1 N4 171.0(3) . 2_655 ?
N1 Co1 N4 79.6(4) . . ?
N1 Co1 N4 79.6(3) 3_665 3_665 ?
N4 Co1 N4 93.8(3) 3_665 2_655 ?
N4 Co1 N4 93.8(3) 3_665 . ?
N4 Co1 N4 93.8(3) . 2_655 ?
N5 Co2 N8 81.8(3) . . ?
N5 Co2 N12 90.2(3) . . ?
N5 Co2 N16 173.6(3) . 3_665 ?
N8 Co2 N16 94.3(3) . 3_665 ?
N9 Co2 N5 92.4(3) . . ?
N9 Co2 N8 173.0(3) . . ?
N9 Co2 N12 82.4(3) . . ?
N9 Co2 N13 93.3(3) . 3_665 ?
N9 Co2 N16 91.8(3) . 3_665 ?
N12 Co2 N8 93.8(3) . . ?
N12 Co2 N16 95.2(3) . 3_665 ?
N13 Co2 N5 93.2(3) 3_665 . ?
N13 Co2 N8 90.8(3) 3_665 . ?
N13 Co2 N12 174.6(3) 3_665 . ?
N13 Co2 N16 81.7(3) 3_665 3_665 ?
N2 N1 Co1 134.2(8) . . ?
N2 N1 C13 109.6(9) . . ?
C13 N1 Co1 116.0(7) . . ?
N1 N2 N3 106.2(9) . . ?
N2 N3 C1 120.1(10) . . ?
N2 N3 C12 111.9(10) . . ?
C12 N3 C1 127.8(12) . . ?
C14 N4 Co1 115.6(7) . . ?
C14 N4 C18 119.2(8) . . ?
C18 N4 Co1 125.2(7) . . ?
N6 N5 Co2 132.4(7) . . ?
N6 N5 C30 111.1(8) . . ?
C30 N5 Co2 116.5(7) . . ?
N5 N6 N7 103.2(8) . . ?
N6 N7 C32 116.3(10) . . ?
C31 N7 N6 113.1(10) . . ?
C31 N7 C32 130.5(11) . . ?
C28 N8 Co2 115.6(6) . . ?
C29 N8 Co2 126.0(6) . . ?
C29 N8 C28 118.4(8) . . ?
N10 N9 Co2 133.0(8) . . ?
N10 N9 C55 110.5(9) . . ?
C55 N9 Co2 116.5(7) . . ?
N9 N10 N11 106.0(9) . . ?
N10 N11 C43 118.4(10) . . ?
N10 N11 C54 111.9(10) . . ?
C54 N11 C43 129.7(11) . . ?
C56 N12 Co2 114.8(6) . . ?
C60 N12 Co2 128.2(7) . . ?
C60 N12 C56 116.9(8) . . ?
N14 N13 Co2 133.1(7) . 2_655 ?
N14 N13 C72 110.8(8) . . ?
C72 N13 Co2 116.0(7) . 2_655 ?
N13 N14 N15 104.3(8) . . ?
N14 N15 C74 119.9(9) . . ?
C73 N15 N14 112.4(9) . . ?
C73 N15 C74 127.7(9) . . ?
C68 N16 Co2 127.0(6) . 2_655 ?
C71 N16 Co2 114.1(6) . 2_655 ?
C71 N16 C68 118.9(8) . . ?
C2 C1 N3 118.2(11) . . ?
C1 C2 C3 110.0(13) . . ?
C1 C2 C7 107.8(14) . . ?
C1 C2 C8 110.9(12) . . ?
C3 C2 C8 107.8(11) . . ?
C7 C2 C3 106.7(13) . . ?
C7 C2 C8 113.6(14) . . ?
C4 C3 C2 114.2(15) . . ?
C5 C4 C3 104.9(17) . . ?
C5 C4 C9 114.4(19) . . ?
C9 C4 C3 108.9(16) . . ?
C4 C5 C6 116.0(17) . . ?
C7 C6 C5 99.8(16) . . ?
C7 C6 C10 114.7(16) . . ?
C10 C6 C5 102.7(15) . . ?
C2 C7 C6 108.1(15) . . ?
C2 C8 C11 113.9(12) . . ?
C4 C9 C11 111.0(13) . . ?
C11 C10 C6 108.4(16) . . ?
C8 C11 C9 107.4(13) . . ?
C10 C11 C8 105.7(14) . . ?
C10 C11 C9 110.8(14) . . ?
C13 C12 N3 105.4(12) . . ?
N1 C13 C14 115.5(10) . . ?
C12 C13 N1 106.8(10) . . ?
C12 C13 C14 137.5(11) . . ?
N4 C14 C13 113.3(9) . . ?
N4 C14 C15 119.6(10) . . ?
C15 C14 C13 126.6(10) . . ?
C14 C15 C16 120.6(11) . . ?
C17 C16 C15 120.1(11) . . ?
C16 C17 C18 116.9(10) . . ?
C16 C17 C19 122.2(10) . . ?
C18 C17 C19 120.8(10) . . ?
N4 C18 C17 122.9(9) . . ?
C20 C19 C17 121.2(11) . . ?
C20 C19 C24 116.0(11) . . ?
C24 C19 C17 122.6(10) . . ?
C19 C20 C21 119.5(12) . . ?
C22 C21 C20 123.6(12) . . ?
C21 C22 C23 115.0(11) . . ?
C21 C22 C25 123.1(10) . . ?
C23 C22 C25 121.5(10) . . ?
C24 C23 C22 123.3(11) . . ?
C23 C24 C19 122.4(11) . . ?
C26 C25 C22 124.7(10) . . ?
C26 C25 C29 115.7(10) . . ?
C29 C25 C22 119.5(9) . . ?
C27 C26 C25 121.4(11) . . ?
C28 C27 C26 119.9(10) . . ?
N8 C28 C30 110.1(9) . . ?
C27 C28 N8 122.4(9) . . ?
C27 C28 C30 127.4(9) . . ?
N8 C29 C25 122.2(9) . . ?
N5 C30 C28 115.9(9) . . ?
N5 C30 C31 106.8(10) . . ?
C31 C30 C28 137.3(11) . . ?
N7 C31 C30 105.7(11) . . ?
N7 C32 C33 112.4(11) . . ?
C32 C33 C34 104.0(14) . . ?
C32 C33 C38 113.1(12) . . ?
C34 C33 C38 113.6(13) . . ?
C39 C33 C32 112.2(12) . . ?
C39 C33 C34 106.9(12) . . ?
C39 C33 C38 107.1(16) . . ?
C33 C34 C35 108.3(16) . . ?
C36 C35 C34 107.0(18) . . ?
C40 C35 C34 106.2(16) . . ?
C40 C35 C36 115(3) . . ?
C35 C36 C37 111.5(18) . . ?
C38 C37 C36 103.7(18) . . ?
C41 C37 C36 106.3(18) . . ?
C41 C37 C38 111.7(17) . . ?
C37 C38 C33 108.2(15) . . ?
C33 C39 C42 112.0(13) . . ?
C35 C40 C42 109.4(16) . . ?
C42 C41 C37 112(3) . . ?
C40 C42 C39 111.0(17) . . ?
C41 C42 C39 105.4(17) . . ?
C41 C42 C40 113.6(18) . . ?
N11 C43 C44 116.5(9) . . ?
C43 C44 C45 108.9(11) . . ?
C43 C44 C49 113.3(12) . . ?
C43 C44 C50 110.4(12) . . ?
C45 C44 C49 109.5(13) . . ?
C50 C44 C45 108.1(12) . . ?
C50 C44 C49 106.5(13) . . ?
C44 C45 C46 112.3(13) . . ?
C47 C46 C45 107(2) . . ?
C47 C46 C51 107(2) . . ?
C51 C46 C45 109.7(18) . . ?
C46 C47 C48 117(2) . . ?
C49 C48 C47 93.3(14) . . ?
C52 C48 C47 102(2) . . ?
C52 C48 C49 107.2(19) . . ?
C44 C49 C48 111.7(15) . . ?
C44 C50 C53 117.2(13) . . ?
C46 C51 C53 121.4(17) . . ?
C48 C52 C53 124(2) . . ?
C50 C53 C51 107.4(13) . . ?
C52 C53 C50 103.3(16) . . ?
C52 C53 C51 99.4(18) . . ?
N11 C54 C55 105.5(12) . . ?
N9 C55 C56 111.9(10) . . ?
C54 C55 N9 106.0(10) . . ?
C54 C55 C56 142.1(12) . . ?
N12 C56 C55 114.3(10) . . ?
N12 C56 C57 124.2(9) . . ?
C57 C56 C55 121.5(10) . . ?
C56 C57 C58 115.7(11) . . ?
C59 C58 C57 121.9(11) . . ?
C58 C59 C60 117.4(10) . . ?
C58 C59 C61 123.1(10) . . ?
C60 C59 C61 119.5(10) . . ?
N12 C60 C59 123.9(9) . . ?
C62 C61 C59 120.6(10) . . ?
C66 C61 C59 123.7(10) . . ?
C66 C61 C62 115.7(10) . . ?
C63 C62 C61 120.0(11) . . ?
C64 C63 C62 123.0(11) . . ?
C63 C64 C67 121.3(10) . . ?
C65 C64 C63 117.3(10) . . ?
C65 C64 C67 121.4(10) . . ?
C64 C65 C66 120.2(11) . . ?
C61 C66 C65 123.2(10) . . ?
C68 C67 C64 121.5(10) . . ?
C68 C67 C69 117.3(9) . . ?
C69 C67 C64 121.2(9) . . ?
C67 C68 N16 122.9(9) . . ?
C70 C69 C67 120.5(10) . . ?
C69 C70 C71 119.9(10) . . ?
N16 C71 C70 120.5(9) . . ?
N16 C71 C72 113.1(8) . . ?
C70 C71 C72 126.4(10) . . ?
N13 C72 C71 115.0(9) . . ?
N13 C72 C73 107.0(9) . . ?
C73 C72 C71 137.9(10) . . ?
N15 C73 C72 105.4(9) . . ?
N15 C74 C75 115.8(11) . . ?
C74 C75 C76 110.1(11) . . ?
C74 C75 C80 106.3(12) . . ?
C80 C75 C76 109.5(12) . . ?
C81 C75 C74 113.7(12) . . ?
C81 C75 C76 107.6(14) . . ?
C81 C75 C80 109.7(11) . . ?
C77 C76 C75 108.6(12) . . ?
C76 C77 C78 109.5(16) . . ?
C82 C77 C76 110.4(15) . . ?
C82 C77 C78 111.4(16) . . ?
C79 C78 C77 109.0(16) . . ?
C78 C79 C83 107(2) . . ?
C80 C79 C78 109.3(16) . . ?
C80 C79 C83 112.0(16) . . ?
C79 C80 C75 111.0(15) . . ?
C75 C81 C84 112.4(12) . . ?
C77 C82 C84 113(2) . . ?
C79 C83 C84 109.5(14) . . ?
C81 C84 C83 105.6(15) . . ?
C82 C84 C81 108.6(14) . . ?
C82 C84 C83 106.1(16) . . ?
F7 P2 F9 92.5(10) . . ?
F7 P2 F10 173.8(11) . . ?
F8 P2 F7 87.8(10) . . ?
F8 P2 F9 88.7(9) . . ?
F8 P2 F10 87.8(12) . . ?
F9 P2 F10 91.8(9) . . ?
F11 P2 F7 101.4(14) . . ?
F11 P2 F8 170.7(13) . . ?
F11 P2 F9 91.9(8) . . ?
F11 P2 F10 82.9(10) . . ?
F11 P2 F12 80.8(9) . . ?
F12 P2 F7 87.1(9) . . ?
F12 P2 F8 98.8(8) . . ?
F12 P2 F9 172.5(10) . . ?
F12 P2 F10 89.2(9) . . ?
F2 P1 F1 92.0(8) . . ?
F2 P1 F3 88.6(9) . . ?
F2 P1 F4 85.5(7) . . ?
F2 P1 F6 105.2(10) . . ?
F3 P1 F1 85.0(10) . . ?
F3 P1 F4 85.5(7) . . ?
F4 P1 F1 170.3(10) . . ?
F5 P1 F1 91.2(9) . . ?
F5 P1 F2 172.8(9) . . ?
F5 P1 F3 85.2(8) . . ?
F5 P1 F4 90.2(7) . . ?
F5 P1 F6 80.4(9) . . ?
F6 P1 F1 100.7(9) . . ?
F6 P1 F3 164.7(10) . . ?
F6 P1 F4 89.1(9) . . ?

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 N2 N3 175.1(8) . . . . ?
Co1 N1 C13 C12 -176.1(8) . . . . ?
Co1 N1 C13 C14 1.2(12) . . . . ?
Co1 N4 C14 C13 -0.1(12) . . . . ?
Co1 N4 C14 C15 -172.0(10) . . . . ?
Co1 N4 C18 C17 178.3(7) . . . . ?
Co2 N5 N6 N7 177.7(6) . . . . ?
Co2 N5 C30 C28 -0.4(11) . . . . ?
Co2 N5 C30 C31 -179.2(7) . . . . ?
Co2 N8 C28 C27 -174.8(8) . . . . ?
Co2 N8 C28 C30 1.2(9) . . . . ?
Co2 N8 C29 C25 178.8(6) . . . . ?
Co2 N9 N10 N11 177.6(6) . . . . ?
Co2 N9 C55 C54 -179.0(7) . . . . ?
Co2 N9 C55 C56 1.1(10) . . . . ?
Co2 N12 C56 C55 -3.1(11) . . . . ?
Co2 N12 C56 C57 176.5(9) . . . . ?
Co2 N12 C60 C59 -175.9(7) . . . . ?
Co2 N13 C72 C71 -0.5(11) 2_655 . . . ?
Co2 N13 C72 C73 180.0(7) 2_655 . . . ?
Co2 N16 C68 C67 -178.7(7) 2_655 . . . ?
Co2 N16 C71 C70 179.2(9) 2_655 . . . ?
Co2 N16 C71 C72 -0.6(11) 2_655 . . . ?
N1 N2 N3 C1 -176.0(10) . . . . ?
N1 N2 N3 C12 0.1(13) . . . . ?
N1 C13 C14 N4 -0.7(14) . . . . ?
N1 C13 C14 C15 170.5(12) . . . . ?
N2 N1 C13 C12 0.1(12) . . . . ?
N2 N1 C13 C14 177.4(9) . . . . ?
N2 N3 C1 C2 90.8(16) . . . . ?
N2 N3 C12 C13 0.0(14) . . . . ?
N3 C1 C2 C3 -179.8(11) . . . . ?
N3 C1 C2 C7 64.2(17) . . . . ?
N3 C1 C2 C8 -60.7(17) . . . . ?
N3 C12 C13 N1 -0.1(13) . . . . ?
N3 C12 C13 C14 -176.5(13) . . . . ?
N4 C14 C15 C16 -10(2) . . . . ?
N5 Co2 N9 N10 -89.5(8) . . . . ?
N5 Co2 N9 C55 87.6(7) . . . . ?
N5 N6 N7 C31 2.0(11) . . . . ?
N5 N6 N7 C32 179.4(9) . . . . ?
N5 C30 C31 N7 1.5(12) . . . . ?
N6 N5 C30 C28 178.5(7) . . . . ?
N6 N5 C30 C31 -0.3(11) . . . . ?
N6 N7 C31 C30 -2.2(13) . . . . ?
N6 N7 C32 C33 96.4(13) . . . . ?
N7 C32 C33 C34 -179.1(11) . . . . ?
N7 C32 C33 C38 57.2(15) . . . . ?
N7 C32 C33 C39 -64.0(17) . . . . ?
N8 Co2 N5 N6 -177.8(8) . . . . ?
N8 Co2 N5 C30 0.8(7) . . . . ?
N8 C28 C30 N5 -0.5(12) . . . . ?
N8 C28 C30 C31 177.8(12) . . . . ?
N9 Co2 N5 N6 6.0(8) . . . . ?
N9 Co2 N5 C30 -175.4(7) . . . . ?
N9 N10 N11 C43 179.3(8) . . . . ?
N9 N10 N11 C54 0.7(11) . . . . ?
N9 C55 C56 N12 1.3(12) . . . . ?
N9 C55 C56 C57 -178.3(10) . . . . ?
N10 N9 C55 C54 -1.2(11) . . . . ?
N10 N9 C55 C56 178.9(8) . . . . ?
N10 N11 C43 C44 97.2(14) . . . . ?
N10 N11 C54 C55 -1.5(12) . . . . ?
N11 C43 C44 C45 178.4(13) . . . . ?
N11 C43 C44 C49 56.3(17) . . . . ?
N11 C43 C44 C50 -63.1(16) . . . . ?
N11 C54 C55 N9 1.6(12) . . . . ?
N11 C54 C55 C56 -178.6(13) . . . . ?
N12 Co2 N5 N6 88.3(8) . . . . ?
N12 Co2 N5 C30 -93.0(7) . . . . ?
N12 Co2 N9 N10 -179.4(8) . . . . ?
N12 Co2 N9 C55 -2.2(7) . . . . ?
N12 C56 C57 C58 1.7(18) . . . . ?
N13 Co2 N5 N6 -87.5(8) 3_665 . . . ?
N13 Co2 N5 C30 91.1(7) 3_665 . . . ?
N13 Co2 N9 N10 3.8(8) 3_665 . . . ?
N13 Co2 N9 C55 -179.0(7) 3_665 . . . ?
N13 N14 N15 C73 1.8(11) . . . . ?
N13 N14 N15 C74 -178.3(9) . . . . ?
N13 C72 C73 N15 0.3(12) . . . . ?
N14 N13 C72 C71 -179.6(8) . . . . ?
N14 N13 C72 C73 0.8(11) . . . . ?
N14 N15 C73 C72 -1.3(12) . . . . ?
N14 N15 C74 C75 98.5(12) . . . . ?
N15 C74 C75 C76 -58.7(14) . . . . ?
N15 C74 C75 C80 -177.2(11) . . . . ?
N15 C74 C75 C81 62.1(16) . . . . ?
N16 Co2 N9 N10 85.7(8) 3_665 . . . ?
N16 Co2 N9 C55 -97.2(7) 3_665 . . . ?
N16 C71 C72 N13 0.7(13) . . . . ?
C1 N3 C12 C13 175.7(12) . . . . ?
C1 C2 C3 C4 177.2(15) . . . . ?
C1 C2 C7 C6 -175.9(12) . . . . ?
C1 C2 C8 C11 -173.4(12) . . . . ?
C2 C3 C4 C5 61(2) . . . . ?
C2 C3 C4 C9 -61.5(19) . . . . ?
C2 C8 C11 C9 54.2(17) . . . . ?
C2 C8 C11 C10 -64.2(16) . . . . ?
C3 C2 C7 C6 66.0(17) . . . . ?
C3 C2 C8 C11 -53.0(17) . . . . ?
C3 C4 C5 C6 -61(2) . . . . ?
C3 C4 C9 C11 61(2) . . . . ?
C4 C5 C6 C7 62(2) . . . . ?
C4 C5 C6 C10 -56(3) . . . . ?
C4 C9 C11 C8 -57.4(19) . . . . ?
C4 C9 C11 C10 58(2) . . . . ?
C5 C4 C9 C11 -56(2) . . . . ?
C5 C6 C7 C2 -60.5(17) . . . . ?
C5 C6 C10 C11 54.9(19) . . . . ?
C6 C10 C11 C8 55.7(17) . . . . ?
C6 C10 C11 C9 -60.4(19) . . . . ?
C7 C2 C3 C4 -66.1(19) . . . . ?
C7 C2 C8 C11 65.0(17) . . . . ?
C7 C6 C10 C11 -52(2) . . . . ?
C8 C2 C3 C4 56.2(19) . . . . ?
C8 C2 C7 C6 -52.7(17) . . . . ?
C9 C4 C5 C6 58(3) . . . . ?
C10 C6 C7 C2 48.5(19) . . . . ?
C12 N3 C1 C2 -84.6(17) . . . . ?
C12 C13 C14 N4 175.5(14) . . . . ?
C12 C13 C14 C15 -13(2) . . . . ?
C13 N1 N2 N3 -0.1(11) . . . . ?
C13 C14 C15 C16 179.5(13) . . . . ?
C14 N4 C18 C17 -4.1(14) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C15 C16 C17 C18 3.1(19) . . . . ?
C15 C16 C17 C19 -173.0(12) . . . . ?
C16 C17 C18 N4 -2.6(16) . . . . ?
C16 C17 C19 C20 -14.6(19) . . . . ?
C16 C17 C19 C24 160.3(13) . . . . ?
C17 C19 C20 C21 177.5(13) . . . . ?
C17 C19 C24 C23 -178.6(13) . . . . ?
C18 N4 C14 C13 -177.9(8) . . . . ?
C18 N4 C14 C15 10.1(16) . . . . ?
C18 C17 C19 C20 169.4(12) . . . . ?
C18 C17 C19 C24 -15.7(17) . . . . ?
C19 C17 C18 N4 173.6(9) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C19 C24 C23 -3(2) . . . . ?
C20 C21 C22 C23 -5(2) . . . . ?
C20 C21 C22 C25 -178.4(13) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C21 C22 C25 C26 149.2(13) . . . . ?
C21 C22 C25 C29 -26.8(16) . . . . ?
C22 C23 C24 C19 0(2) . . . . ?
C22 C25 C26 C27 -174.3(10) . . . . ?
C22 C25 C29 N8 173.9(8) . . . . ?
C23 C22 C25 C26 -23.5(16) . . . . ?
C23 C22 C25 C29 160.5(11) . . . . ?
C24 C19 C20 C21 2(2) . . . . ?
C25 C22 C23 C24 177.4(13) . . . . ?
C25 C26 C27 C28 1.9(18) . . . . ?
C26 C25 C29 N8 -2.5(13) . . . . ?
C26 C27 C28 N8 -5.4(17) . . . . ?
C26 C27 C28 C30 179.4(11) . . . . ?
C27 C28 C30 N5 175.2(10) . . . . ?
C27 C28 C30 C31 -7(2) . . . . ?
C28 N8 C29 C25 -0.6(12) . . . . ?
C28 C30 C31 N7 -176.9(11) . . . . ?
C29 N8 C28 C27 4.7(13) . . . . ?
C29 N8 C28 C30 -179.3(7) . . . . ?
C29 C25 C26 C27 1.9(16) . . . . ?
C30 N5 N6 N7 -1.0(9) . . . . ?
C31 N7 C32 C33 -86.8(16) . . . . ?
C32 N7 C31 C30 -179.1(12) . . . . ?
C32 C33 C34 C35 179.9(14) . . . . ?
C32 C33 C38 C37 -179.9(12) . . . . ?
C32 C33 C39 C42 -170.8(15) . . . . ?
C33 C34 C35 C36 57(2) . . . . ?
C33 C34 C35 C40 -66(2) . . . . ?
C33 C39 C42 C40 57(2) . . . . ?
C33 C39 C42 C41 -66(2) . . . . ?
C34 C33 C38 C37 61.9(19) . . . . ?
C34 C33 C39 C42 -57(2) . . . . ?
C34 C35 C36 C37 -65(3) . . . . ?
C34 C35 C40 C42 64(2) . . . . ?
C35 C36 C37 C38 68(3) . . . . ?
C35 C36 C37 C41 -50(3) . . . . ?
C35 C40 C42 C39 -61(3) . . . . ?
C35 C40 C42 C41 58(3) . . . . ?
C36 C35 C40 C42 -54(2) . . . . ?
C36 C37 C38 C33 -60.8(19) . . . . ?
C36 C37 C41 C42 54(2) . . . . ?
C37 C41 C42 C39 61(2) . . . . ?
C37 C41 C42 C40 -61(2) . . . . ?
C38 C33 C34 C35 -56.8(19) . . . . ?
C38 C33 C39 C42 64.6(18) . . . . ?
C38 C37 C41 C42 -58(2) . . . . ?
C39 C33 C34 C35 61.0(19) . . . . ?
C39 C33 C38 C37 -55.8(15) . . . . ?
C40 C35 C36 C37 53(3) . . . . ?
C41 C37 C38 C33 53(2) . . . . ?
C43 N11 C54 C55 -179.8(10) . . . . ?
C43 C44 C45 C46 175.9(17) . . . . ?
C43 C44 C49 C48 -173.8(13) . . . . ?
C43 C44 C50 C53 -173.6(12) . . . . ?
C44 C45 C46 C47 62(3) . . . . ?
C44 C45 C46 C51 -54(3) . . . . ?
C44 C50 C53 C51 46(2) . . . . ?
C44 C50 C53 C52 -58(2) . . . . ?
C45 C44 C49 C48 64.4(18) . . . . ?
C45 C44 C50 C53 -54.6(18) . . . . ?
C45 C46 C47 C48 -68(3) . . . . ?
C45 C46 C51 C53 50(3) . . . . ?
C46 C47 C48 C49 65(3) . . . . ?
C46 C47 C48 C52 -43(3) . . . . ?
C46 C51 C53 C50 -45(3) . . . . ?
C46 C51 C53 C52 62(3) . . . . ?
C47 C46 C51 C53 -66(3) . . . . ?
C47 C48 C49 C44 -56.8(19) . . . . ?
C47 C48 C52 C53 47(2) . . . . ?
C48 C52 C53 C50 55(2) . . . . ?
C48 C52 C53 C51 -56(2) . . . . ?
C49 C44 C45 C46 -60(2) . . . . ?
C49 C44 C50 C53 63.0(16) . . . . ?
C49 C48 C52 C53 -50(3) . . . . ?
C50 C44 C45 C46 56(2) . . . . ?
C50 C44 C49 C48 -52.2(16) . . . . ?
C51 C46 C47 C48 50(3) . . . . ?
C52 C48 C49 C44 47(2) . . . . ?
C54 N11 C43 C44 -84.6(16) . . . . ?
C54 C55 C56 N12 -178.5(13) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C55 N9 N10 N11 0.3(10) . . . . ?
C55 C56 C57 C58 -178.8(11) . . . . ?
C56 N12 C60 C59 -0.1(12) . . . . ?
C56 C57 C58 C59 -4(2) . . . . ?
C57 C58 C59 C60 3.7(19) . . . . ?
C57 C58 C59 C61 -176.0(12) . . . . ?
C58 C59 C60 N12 -1.8(15) . . . . ?
C58 C59 C61 C62 -26.7(17) . . . . ?
C58 C59 C61 C66 152.9(13) . . . . ?
C59 C61 C62 C63 173.0(11) . . . . ?
C59 C61 C66 C65 -172.0(11) . . . . ?
C60 N12 C56 C55 -179.5(8) . . . . ?
C60 N12 C56 C57 0.1(15) . . . . ?
C60 C59 C61 C62 153.7(10) . . . . ?
C60 C59 C61 C66 -26.7(16) . . . . ?
C61 C59 C60 N12 177.9(8) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
C62 C61 C66 C65 7.7(18) . . . . ?
C62 C63 C64 C65 3.5(19) . . . . ?
C62 C63 C64 C67 -177.0(11) . . . . ?
C63 C64 C65 C66 -2.6(17) . . . . ?
C63 C64 C67 C68 -24.7(16) . . . . ?
C63 C64 C67 C69 153.5(12) . . . . ?
C64 C65 C66 C61 -3.2(19) . . . . ?
C64 C67 C68 N16 177.8(9) . . . . ?
C64 C67 C69 C70 -177.5(11) . . . . ?
C65 C64 C67 C68 154.7(11) . . . . ?
C65 C64 C67 C69 -27.0(16) . . . . ?
C66 C61 C62 C63 -6.7(17) . . . . ?
C67 C64 C65 C66 177.9(11) . . . . ?
C67 C69 C70 C71 -0.6(19) . . . . ?
C68 N16 C71 C70 0.3(15) . . . . ?
C68 N16 C71 C72 -179.5(8) . . . . ?
C68 C67 C69 C70 0.8(18) . . . . ?
C69 C67 C68 N16 -0.5(15) . . . . ?
C69 C70 C71 N16 0.0(18) . . . . ?
C69 C70 C71 C72 179.8(12) . . . . ?
C70 C71 C72 N13 -179.1(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 N16 C68 C67 0.0(13) . . . . ?
C72 N13 N14 N15 -1.5(10) . . . . ?
C73 N15 C74 C75 -81.6(15) . . . . ?
C74 N15 C73 C72 178.8(11) . . . . ?
C74 C75 C76 C77 -174.5(12) . . . . ?
C74 C75 C80 C79 177.4(14) . . . . ?
C74 C75 C81 C84 -179.9(13) . . . . ?
C75 C76 C77 C78 60.4(18) . . . . ?
C75 C76 C77 C82 -63(2) . . . . ?
C75 C81 C84 C82 54(2) . . . . ?
C75 C81 C84 C83 -59.3(18) . . . . ?
C76 C75 C80 C79 58.5(18) . . . . ?
C76 C75 C81 C84 -57.7(15) . . . . ?
C76 C77 C78 C79 -62(2) . . . . ?
C76 C77 C82 C84 61(2) . . . . ?
C77 C78 C79 C80 61(2) . . . . ?
C77 C78 C79 C83 -60.5(18) . . . . ?
C77 C82 C84 C81 -54(2) . . . . ?
C77 C82 C84 C83 59.1(19) . . . . ?
C78 C77 C82 C84 -61(2) . . . . ?
C78 C79 C80 C75 -60(2) . . . . ?
C78 C79 C83 C84 62(2) . . . . ?
C79 C83 C84 C81 55(2) . . . . ?
C79 C83 C84 C82 -60(2) . . . . ?
C80 C75 C76 C77 -58.0(17) . . . . ?
C80 C75 C81 C84 61.3(18) . . . . ?
C80 C79 C83 C84 -58(2) . . . . ?
C81 C75 C76 C77 61.1(15) . . . . ?
C81 C75 C80 C79 -59.3(19) . . . . ?
C82 C77 C78 C79 60(2) . . . . ?
C83 C79 C80 C75 59(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.554 -0.198 -0.374 27355.1 6518.4 ?
2 0.000 0.000 0.128 11.5 0.0 ?
3 0.000 0.000 0.872 11.5 0.0 ?
4 0.333 0.667 0.795 11.5 0.0 ?
5 0.333 0.667 0.538 11.5 0.0 ?
6 0.667 0.333 0.462 11.5 0.0 ?
7 0.667 0.333 0.205 11.5 0.0 ?

_olex2_exptl_crystal_mounting_method 'Mitegen tip.'
_olex2_submission_original_sample_id MB-1-110
_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1014311'
