# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_coden_Cambridge         1350

_publ_requested_journal          CrystEngComm

loop_
_publ_author_name
'Catherine E Housecroft'
'Edwin Constable'
'Kate Harris'
'Markus Neuburger'
'Jennifer A. Zampese'

_publ_contact_author_name        'Catherine E Housecroft'
_publ_contact_author_address     
;
Departement Chemie
University of Basel
Spitalstrasse 51
Basel
CH-4056
SWITZERLAND
;

_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;Turning {M(tpy)2}n+ embraces and CH...?
interactions on and off in homoleptic cobalt(II) and
cobalt(III) bis(2,2':6',2"-terpyridine) complexes
;

# Attachment 'kh034-2.cif'

data_kh034_2
_database_code_depnum_ccdc_archive 'CCDC 765845'
#TrackingRef 'kh034-2.cif'

_audit_creation_date             06-10-16
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title '10161534 kh034_2_173k'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   18.9611(17)
_cell_length_b                   9.3533(9)
_cell_length_c                   19.6865(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.360(4)
_cell_angle_gamma                90
_cell_volume                     3410.5(5)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C19 H18 Co1 F12 N6 O3 P2
# Dc = 1.42 Fooo = 1764.00 Mu = 6.91 M = 727.25
# Found Formula = C32 H26 Co1 F12 N6 O2 P2
# Dc = 1.70 FOOO = 1764.00 Mu = 7.05 M = 875.45

_chemical_formula_sum            'C32 H26 Co1 F12 N6 O2 P2'
_chemical_formula_moiety         'C32 H26 Co N6 O2, 2(F6 P)'
_chemical_compound_source        ?
_chemical_formula_weight         875.45

_cell_measurement_reflns_used    5923
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_max          0.40

_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1764
_exptl_absorpt_coefficient_mu    0.705

# Sheldrick geometric approximatio 0.79 0.96
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.96
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            15519
_reflns_number_total             6626
_diffrn_reflns_av_R_equivalents  0.084
# Number of reflections with Friedels Law is 6626
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 7928

_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         27.618
_diffrn_measured_fraction_theta_max 0.834

_diffrn_reflns_theta_full        25.132
_diffrn_measured_fraction_theta_full 0.873

_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.88
_refine_diff_density_max         1.29

_refine_ls_number_reflns         6563
_refine_ls_number_restraints     0
_refine_ls_number_parameters     496

#_refine_ls_R_factor_ref 0.1464
_refine_ls_wR_factor_ref         0.2162
_refine_ls_goodness_of_fit_ref   0.9258

#_reflns_number_all 6563
_refine_ls_R_factor_all          0.1464
_refine_ls_wR_factor_all         0.2162

# No actual I/u(I) cutoff was used for refinement. The
# threshold below is used for "_gt" information ONLY:
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                3302
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_gt          0.1845

_refine_ls_shift/su_max          0.003763

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.12P)^2^ + 2.90P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined structure solution reference

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.75302(4) 0.50349(9) 0.48657(4) 0.0385 1.0000 Uani . . . . . .
N1 N 0.7799(2) 0.4262(5) 0.3967(3) 0.0401 1.0000 Uani . . . . . .
N2 N 0.8530(2) 0.4570(5) 0.5219(2) 0.0360 1.0000 Uani . . . . . .
N3 N 0.7654(2) 0.5680(6) 0.5890(3) 0.0471 1.0000 Uani . . . . . .
N4 N 0.7139(2) 0.3018(5) 0.5135(3) 0.0393 1.0000 Uani . . . . . .
N5 N 0.6497(2) 0.5275(5) 0.4509(3) 0.0388 1.0000 Uani . . . . . .
N6 N 0.7477(2) 0.7188(6) 0.4492(3) 0.0438 1.0000 Uani . . . . . .
C1 C 0.7406(3) 0.4204(8) 0.3324(4) 0.0543 1.0000 Uani . . . . . .
C2 C 0.7643(4) 0.3685(7) 0.2761(4) 0.0528 1.0000 Uani . . . . . .
C3 C 0.8343(3) 0.3138(7) 0.2874(3) 0.0503 1.0000 Uani . . . . . .
C4 C 0.8757(3) 0.3157(7) 0.3535(3) 0.0473 1.0000 Uani . . . . . .
C5 C 0.8491(3) 0.3747(6) 0.4075(3) 0.0377 1.0000 Uani . . . . . .
C6 C 0.8896(3) 0.3888(6) 0.4787(3) 0.0375 1.0000 Uani . . . . . .
C7 C 0.9599(3) 0.3432(6) 0.5045(3) 0.0399 1.0000 Uani . . . . . .
C8 C 0.9906(3) 0.3645(6) 0.5743(3) 0.0399 1.0000 Uani . . . . . .
C9 C 0.9513(3) 0.4272(7) 0.6192(3) 0.0429 1.0000 Uani . . . . . .
C10 C 0.8819(3) 0.4700(6) 0.5894(3) 0.0362 1.0000 Uani . . . . . .
C11 C 0.8306(3) 0.5311(6) 0.6299(3) 0.0394 1.0000 Uani . . . . . .
C12 C 0.8443(3) 0.5426(7) 0.7004(3) 0.0450 1.0000 Uani . . . . . .
C13 C 0.7899(4) 0.5938(8) 0.7312(4) 0.0602 1.0000 Uani . . . . . .
C14 C 0.7240(4) 0.6354(8) 0.6895(4) 0.0572 1.0000 Uani . . . . . .
C15 C 0.7141(3) 0.6209(7) 0.6193(4) 0.0517 1.0000 Uani . . . . . .
C16 C 0.7502(3) 0.1915(7) 0.5476(3) 0.0481 1.0000 Uani . . . . . .
C17 C 0.7183(3) 0.0684(7) 0.5625(3) 0.0474 1.0000 Uani . . . . . .
C18 C 0.6429(4) 0.0530(7) 0.5398(4) 0.0515 1.0000 Uani . . . . . .
C19 C 0.6057(3) 0.1678(7) 0.5044(3) 0.0438 1.0000 Uani . . . . . .
C20 C 0.6405(3) 0.2903(6) 0.4930(3) 0.0404 1.0000 Uani . . . . . .
C21 C 0.6047(3) 0.4190(7) 0.4574(3) 0.0398 1.0000 Uani . . . . . .
C22 C 0.5311(3) 0.4321(7) 0.4320(3) 0.0449 1.0000 Uani . . . . . .
C23 C 0.5043(3) 0.5557(7) 0.3975(4) 0.0461 1.0000 Uani . . . . . .
C24 C 0.5497(3) 0.6664(7) 0.3904(3) 0.0418 1.0000 Uani . . . . . .
C25 C 0.6236(3) 0.6485(6) 0.4183(3) 0.0381 1.0000 Uani . . . . . .
C26 C 0.6791(3) 0.7594(6) 0.4163(3) 0.0383 1.0000 Uani . . . . . .
C27 C 0.6652(3) 0.8906(7) 0.3843(4) 0.0503 1.0000 Uani . . . . . .
C28 C 0.7220(4) 0.9866(7) 0.3877(4) 0.0531 1.0000 Uani . . . . . .
C29 C 0.7904(4) 0.9484(8) 0.4222(4) 0.0525 1.0000 Uani . . . . . .
C30 C 0.8012(3) 0.8153(8) 0.4523(3) 0.0506 1.0000 Uani . . . . . .
C31 C 1.0920(3) 0.3229(8) 0.6677(4) 0.0547 1.0000 Uani . . . . . .
C32 C 0.4012(3) 0.6716(7) 0.3269(4) 0.0576 1.0000 Uani . . . . . .
O1 O 1.0602(2) 0.3212(5) 0.5950(2) 0.0501 1.0000 Uani . . . . . .
O2 O 0.4316(2) 0.5553(5) 0.3719(2) 0.0525 1.0000 Uani . . . . . .
P1 P 0.94780(9) -0.0520(2) 0.64342(10) 0.0496 1.0000 Uani . . . . . .
P2 P 0.45302(9) 0.0930(2) 0.31568(10) 0.0511 1.0000 Uani . . . . . .
F1 F 0.87376(19) -0.0908(5) 0.6656(2) 0.0722 1.0000 Uani . . . . . .
F2 F 1.0227(2) -0.0151(5) 0.6224(3) 0.0797 1.0000 Uani . . . . . .
F3 F 0.9403(2) -0.1895(5) 0.5956(2) 0.0772 1.0000 Uani . . . . . .
F4 F 0.9561(3) 0.0834(6) 0.6929(4) 0.1284 1.0000 Uani . . . . . .
F5 F 0.9052(3) 0.0397(6) 0.5815(3) 0.1084 1.0000 Uani . . . . . .
F6 F 0.9916(2) -0.1469(6) 0.7058(2) 0.0923 1.0000 Uani . . . . . .
F11 F 0.3782(2) 0.0090(4) 0.3036(2) 0.0673 1.0000 Uani . . . . . .
F12 F 0.5284(2) 0.1775(4) 0.3302(2) 0.0769 1.0000 Uani . . . . . .
F13 F 0.42549(18) 0.1937(4) 0.37093(19) 0.0552 1.0000 Uani . . . . . .
F14 F 0.4809(3) -0.0080(5) 0.2624(2) 0.0833 1.0000 Uani . . . . . .
F15 F 0.4197(2) 0.2023(5) 0.2554(2) 0.0816 1.0000 Uani . . . . . .
F16 F 0.4866(2) -0.0140(4) 0.3784(2) 0.0613 1.0000 Uani . . . . . .
H11 H 0.6946 0.4584 0.3255 0.0662 1.0000 Uiso R . . . . .
H21 H 0.7350 0.3682 0.2316 0.0638 1.0000 Uiso R . . . . .
H31 H 0.8517 0.2754 0.2511 0.0670 1.0000 Uiso R . . . . .
H41 H 0.9219 0.2782 0.3624 0.0582 1.0000 Uiso R . . . . .
H71 H 0.9852 0.2977 0.4752 0.0520 1.0000 Uiso R . . . . .
H91 H 0.9707 0.4398 0.6671 0.0528 1.0000 Uiso R . . . . .
H121 H 0.8895 0.5180 0.7279 0.0572 1.0000 Uiso R . . . . .
H131 H 0.7970 0.5981 0.7796 0.0748 1.0000 Uiso R . . . . .
H141 H 0.6882 0.6744 0.7089 0.0731 1.0000 Uiso R . . . . .
H151 H 0.6698 0.6489 0.5910 0.0654 1.0000 Uiso R . . . . .
H161 H 0.8002 0.2010 0.5622 0.0580 1.0000 Uiso R . . . . .
H171 H 0.7461 -0.0049 0.5874 0.0590 1.0000 Uiso R . . . . .
H181 H 0.6189 -0.0297 0.5485 0.0661 1.0000 Uiso R . . . . .
H191 H 0.5565 0.1599 0.4879 0.0573 1.0000 Uiso R . . . . .
H221 H 0.4997 0.3579 0.4378 0.0569 1.0000 Uiso R . . . . .
H241 H 0.5322 0.7503 0.3671 0.0521 1.0000 Uiso R . . . . .
H271 H 0.6194 0.9141 0.3612 0.0619 1.0000 Uiso R . . . . .
H281 H 0.7127 1.0763 0.3676 0.0678 1.0000 Uiso R . . . . .
H291 H 0.8296 1.0105 0.4239 0.0672 1.0000 Uiso R . . . . .
H301 H 0.8478 0.7911 0.4767 0.0642 1.0000 Uiso R . . . . .
H311 H 1.1426 0.3006 0.6746 0.0830 1.0000 Uiso R . . . . .
H312 H 1.0860 0.4180 0.6850 0.0829 1.0000 Uiso R . . . . .
H313 H 1.0688 0.2523 0.6909 0.0831 1.0000 Uiso R . . . . .
H321 H 0.3507 0.6559 0.3095 0.0861 1.0000 Uiso R . . . . .
H322 H 0.4085 0.7607 0.3531 0.0858 1.0000 Uiso R . . . . .
H323 H 0.4250 0.6769 0.2884 0.0859 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0259(4) 0.0451(5) 0.0442(5) -0.0005(4) 0.0072(3) 0.0043(4)
N1 0.027(2) 0.050(3) 0.043(3) -0.002(2) 0.007(2) 0.008(2)
N2 0.031(2) 0.036(3) 0.043(3) -0.001(2) 0.013(2) 0.001(2)
N3 0.031(3) 0.052(3) 0.058(4) 0.001(3) 0.011(2) 0.010(2)
N4 0.026(2) 0.042(3) 0.051(3) -0.001(2) 0.011(2) -0.004(2)
N5 0.035(2) 0.038(3) 0.045(3) -0.003(2) 0.012(2) 0.000(2)
N6 0.028(3) 0.061(4) 0.045(3) -0.005(3) 0.013(2) 0.002(2)
C1 0.038(3) 0.070(5) 0.054(5) 0.000(4) 0.008(3) 0.008(3)
C2 0.052(4) 0.055(4) 0.046(4) -0.006(3) 0.000(3) 0.000(3)
C3 0.049(4) 0.056(4) 0.048(4) -0.010(3) 0.016(3) 0.004(3)
C4 0.037(3) 0.052(4) 0.053(4) 0.001(3) 0.012(3) 0.004(3)
C5 0.028(3) 0.036(3) 0.049(4) -0.004(3) 0.010(3) 0.001(2)
C6 0.028(3) 0.038(4) 0.050(4) 0.004(3) 0.016(3) 0.002(3)
C7 0.026(3) 0.041(4) 0.056(4) 0.004(3) 0.016(3) 0.006(3)
C8 0.025(3) 0.039(4) 0.055(4) 0.009(3) 0.007(3) 0.003(3)
C9 0.024(3) 0.053(4) 0.050(4) 0.006(3) 0.006(3) -0.005(3)
C10 0.034(3) 0.030(3) 0.046(4) -0.001(3) 0.010(3) 0.000(2)
C11 0.028(3) 0.043(4) 0.048(4) -0.004(3) 0.009(3) 0.004(3)
C12 0.035(3) 0.054(4) 0.047(4) -0.003(3) 0.010(3) -0.009(3)
C13 0.055(4) 0.076(5) 0.056(5) -0.014(4) 0.026(4) -0.021(4)
C14 0.051(4) 0.065(5) 0.059(5) -0.012(4) 0.020(4) 0.001(3)
C15 0.034(3) 0.058(4) 0.064(5) -0.002(4) 0.015(3) 0.011(3)
C16 0.037(3) 0.054(4) 0.052(4) 0.004(3) 0.005(3) 0.003(3)
C17 0.050(4) 0.046(4) 0.046(4) 0.002(3) 0.011(3) 0.009(3)
C18 0.053(4) 0.042(4) 0.064(5) 0.005(3) 0.023(3) -0.001(3)
C19 0.031(3) 0.045(4) 0.059(4) 0.002(3) 0.017(3) -0.001(3)
C20 0.039(3) 0.037(4) 0.048(4) -0.006(3) 0.015(3) 0.000(3)
C21 0.032(3) 0.047(4) 0.043(4) -0.003(3) 0.012(3) -0.002(3)
C22 0.029(3) 0.046(4) 0.061(4) -0.007(3) 0.013(3) -0.001(3)
C23 0.025(3) 0.052(4) 0.062(4) -0.009(3) 0.012(3) 0.003(3)
C24 0.036(3) 0.041(4) 0.048(4) -0.002(3) 0.008(3) 0.004(3)
C25 0.030(3) 0.036(4) 0.049(4) -0.003(3) 0.012(3) 0.001(3)
C26 0.035(3) 0.038(4) 0.044(4) 0.001(3) 0.012(3) 0.002(3)
C27 0.038(3) 0.056(4) 0.060(4) -0.002(3) 0.016(3) -0.003(3)
C28 0.064(4) 0.041(4) 0.059(4) -0.005(3) 0.023(4) -0.007(3)
C29 0.045(4) 0.051(4) 0.065(5) -0.008(4) 0.021(3) -0.018(3)
C30 0.030(3) 0.066(5) 0.059(4) -0.011(4) 0.017(3) -0.007(3)
C31 0.033(3) 0.068(5) 0.061(5) 0.012(4) 0.006(3) 0.010(3)
C32 0.035(3) 0.054(4) 0.079(5) 0.005(4) 0.002(3) 0.004(3)
O1 0.026(2) 0.070(3) 0.054(3) 0.008(2) 0.0071(19) 0.011(2)
O2 0.028(2) 0.045(3) 0.082(3) 0.004(2) 0.007(2) 0.0010(19)
P1 0.0368(9) 0.0502(11) 0.0629(12) -0.0038(9) 0.0130(8) 0.0060(8)
P2 0.0460(10) 0.0505(11) 0.0586(12) -0.0027(9) 0.0149(8) 0.0046(8)
F1 0.034(2) 0.085(3) 0.101(3) -0.002(3) 0.022(2) -0.0017(19)
F2 0.052(2) 0.077(3) 0.119(4) 0.009(3) 0.038(2) 0.003(2)
F3 0.062(3) 0.078(3) 0.093(3) -0.033(3) 0.020(2) -0.002(2)
F4 0.091(4) 0.104(4) 0.207(7) -0.085(4) 0.069(4) -0.023(3)
F5 0.078(3) 0.122(4) 0.127(5) 0.063(4) 0.027(3) 0.046(3)
F6 0.065(3) 0.149(5) 0.061(3) 0.026(3) 0.009(2) 0.026(3)
F11 0.052(2) 0.070(3) 0.074(3) -0.006(2) 0.000(2) -0.013(2)
F12 0.057(2) 0.073(3) 0.113(4) -0.007(3) 0.044(2) -0.011(2)
F13 0.047(2) 0.055(2) 0.067(3) -0.0086(19) 0.0175(18) 0.0014(18)
F14 0.097(3) 0.082(3) 0.078(3) -0.019(3) 0.033(3) 0.014(3)
F15 0.101(3) 0.079(3) 0.068(3) 0.024(2) 0.026(3) 0.025(3)
F16 0.049(2) 0.062(3) 0.070(3) 0.006(2) 0.0072(19) 0.0029(19)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1972(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.073(5) yes
Co1 . N2 . 1.924(5) yes
Co1 . N3 . 2.068(5) yes
Co1 . N4 . 2.135(5) yes
Co1 . N5 . 1.948(5) yes
Co1 . N6 . 2.138(5) yes
N1 . C1 . 1.326(8) yes
N1 . C5 . 1.371(7) yes
N2 . C6 . 1.366(7) yes
N2 . C10 . 1.329(7) yes
N3 . C11 . 1.367(7) yes
N3 . C15 . 1.340(7) yes
N4 . C16 . 1.338(8) yes
N4 . C20 . 1.368(7) yes
N5 . C21 . 1.349(7) yes
N5 . C25 . 1.342(7) yes
N6 . C26 . 1.378(7) yes
N6 . C30 . 1.349(7) yes
C1 . C2 . 1.370(9) yes
C1 . H11 . 0.925 no
C2 . C3 . 1.397(8) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.367(9) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.384(8) yes
C4 . H41 . 0.926 no
C5 . C6 . 1.453(8) yes
C6 . C7 . 1.388(7) yes
C7 . C8 . 1.386(8) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.400(8) yes
C8 . O1 . 1.358(6) yes
C9 . C10 . 1.380(7) yes
C9 . H91 . 0.944 no
C10 . C11 . 1.498(8) yes
C11 . C12 . 1.362(8) yes
C12 . C13 . 1.387(9) yes
C12 . H121 . 0.939 no
C13 . C14 . 1.396(10) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.361(9) yes
C14 . H141 . 0.921 no
C15 . H151 . 0.941 no
C16 . C17 . 1.362(9) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.411(9) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.388(9) yes
C18 . H181 . 0.932 no
C19 . C20 . 1.365(8) yes
C19 . H191 . 0.923 no
C20 . C21 . 1.482(8) yes
C21 . C22 . 1.384(8) yes
C22 . C23 . 1.381(9) yes
C22 . H221 . 0.938 no
C23 . C24 . 1.374(8) yes
C23 . O2 . 1.362(6) yes
C24 . C25 . 1.400(7) yes
C24 . H241 . 0.934 no
C25 . C26 . 1.484(8) yes
C26 . C27 . 1.378(8) yes
C27 . C28 . 1.393(8) yes
C27 . H271 . 0.916 no
C28 . C29 . 1.376(9) yes
C28 . H281 . 0.928 no
C29 . C30 . 1.375(9) yes
C29 . H291 . 0.938 no
C30 . H301 . 0.940 no
C31 . O1 . 1.429(7) yes
C31 . H311 . 0.962 no
C31 . H312 . 0.969 no
C31 . H313 . 0.961 no
C32 . O2 . 1.442(8) yes
C32 . H321 . 0.958 no
C32 . H322 . 0.974 no
C32 . H323 . 0.963 no
P1 . F1 . 1.599(4) yes
P1 . F2 . 1.599(4) yes
P1 . F3 . 1.582(4) yes
P1 . F4 . 1.584(5) yes
P1 . F5 . 1.566(5) yes
P1 . F6 . 1.597(5) yes
P2 . F11 . 1.595(4) yes
P2 . F12 . 1.604(4) yes
P2 . F13 . 1.608(4) yes
P2 . F14 . 1.585(4) yes
P2 . F15 . 1.591(4) yes
P2 . F16 . 1.611(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 80.01(19) yes
N1 . Co1 . N3 . 159.36(18) yes
N2 . Co1 . N3 . 79.41(19) yes
N1 . Co1 . N4 . 93.79(19) yes
N2 . Co1 . N4 . 94.49(18) yes
N3 . Co1 . N4 . 89.3(2) yes
N1 . Co1 . N5 . 98.35(19) yes
N2 . Co1 . N5 . 173.5(2) yes
N3 . Co1 . N5 . 102.28(19) yes
N4 . Co1 . N5 . 79.34(19) yes
N1 . Co1 . N6 . 92.14(19) yes
N2 . Co1 . N6 . 107.92(18) yes
N3 . Co1 . N6 . 92.7(2) yes
N4 . Co1 . N6 . 157.50(18) yes
N5 . Co1 . N6 . 78.33(19) yes
Co1 . N1 . C1 . 129.7(4) yes
Co1 . N1 . C5 . 113.1(4) yes
C1 . N1 . C5 . 117.2(5) yes
Co1 . N2 . C6 . 118.2(4) yes
Co1 . N2 . C10 . 120.3(4) yes
C6 . N2 . C10 . 120.6(5) yes
Co1 . N3 . C11 . 113.6(4) yes
Co1 . N3 . C15 . 127.0(4) yes
C11 . N3 . C15 . 118.7(5) yes
Co1 . N4 . C16 . 129.5(4) yes
Co1 . N4 . C20 . 112.5(4) yes
C16 . N4 . C20 . 118.0(5) yes
Co1 . N5 . C21 . 119.1(4) yes
Co1 . N5 . C25 . 120.6(4) yes
C21 . N5 . C25 . 120.2(5) yes
Co1 . N6 . C26 . 113.1(4) yes
Co1 . N6 . C30 . 129.4(4) yes
C26 . N6 . C30 . 117.5(5) yes
N1 . C1 . C2 . 124.9(6) yes
N1 . C1 . H11 . 116.4 no
C2 . C1 . H11 . 118.6 no
C1 . C2 . C3 . 117.7(6) yes
C1 . C2 . H21 . 122.0 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 118.7(6) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 120.4(6) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . N1 . 121.0(5) yes
C4 . C5 . C6 . 125.0(5) yes
N1 . C5 . C6 . 114.0(5) yes
C5 . C6 . N2 . 114.2(5) yes
C5 . C6 . C7 . 126.3(5) yes
N2 . C6 . C7 . 119.5(5) yes
C6 . C7 . C8 . 119.0(5) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 121.2 no
C7 . C8 . C9 . 121.2(5) yes
C7 . C8 . O1 . 115.4(5) yes
C9 . C8 . O1 . 123.3(6) yes
C8 . C9 . C10 . 116.1(6) yes
C8 . C9 . H91 . 122.6 no
C10 . C9 . H91 . 121.3 no
C9 . C10 . N2 . 123.4(5) yes
C9 . C10 . C11 . 123.6(6) yes
N2 . C10 . C11 . 113.0(5) yes
C10 . C11 . N3 . 113.1(5) yes
C10 . C11 . C12 . 124.7(5) yes
N3 . C11 . C12 . 122.1(5) yes
C11 . C12 . C13 . 118.4(6) yes
C11 . C12 . H121 . 121.3 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 119.7(6) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 118.7(6) yes
C13 . C14 . H141 . 120.9 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . N3 . 122.3(6) yes
C14 . C15 . H151 . 119.0 no
N3 . C15 . H151 . 118.7 no
N4 . C16 . C17 . 123.7(6) yes
N4 . C16 . H161 . 117.4 no
C17 . C16 . H161 . 118.8 no
C16 . C17 . C18 . 119.0(6) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 116.9(6) yes
C17 . C18 . H181 . 121.9 no
C19 . C18 . H181 . 121.3 no
C18 . C19 . C20 . 121.4(6) yes
C18 . C19 . H191 . 118.8 no
C20 . C19 . H191 . 119.9 no
N4 . C20 . C19 . 121.0(6) yes
N4 . C20 . C21 . 114.2(5) yes
C19 . C20 . C21 . 124.8(5) yes
C20 . C21 . N5 . 114.9(5) yes
C20 . C21 . C22 . 124.6(6) yes
N5 . C21 . C22 . 120.5(6) yes
C21 . C22 . C23 . 119.3(6) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.5(5) yes
C22 . C23 . O2 . 114.6(5) yes
C24 . C23 . O2 . 124.8(6) yes
C23 . C24 . C25 . 117.8(6) yes
C23 . C24 . H241 . 121.2 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . N5 . 121.6(5) yes
C24 . C25 . C26 . 124.1(5) yes
N5 . C25 . C26 . 114.3(5) yes
C25 . C26 . N6 . 113.5(5) yes
C25 . C26 . C27 . 124.6(5) yes
N6 . C26 . C27 . 122.0(5) yes
C26 . C27 . C28 . 118.8(6) yes
C26 . C27 . H271 . 120.6 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . C29 . 119.6(6) yes
C27 . C28 . H281 . 119.2 no
C29 . C28 . H281 . 121.2 no
C28 . C29 . C30 . 119.0(6) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . N6 . 123.1(6) yes
C29 . C30 . H301 . 118.4 no
N6 . C30 . H301 . 118.5 no
O1 . C31 . H311 . 109.4 no
O1 . C31 . H312 . 107.9 no
H311 . C31 . H312 . 109.7 no
O1 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 109.2 no
H312 . C31 . H313 . 111.3 no
O2 . C32 . H321 . 110.0 no
O2 . C32 . H322 . 109.1 no
H321 . C32 . H322 . 109.7 no
O2 . C32 . H323 . 109.2 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 109.6 no
C31 . O1 . C8 . 118.2(5) yes
C32 . O2 . C23 . 117.7(5) yes
F1 . P1 . F2 . 178.9(3) yes
F1 . P1 . F3 . 90.3(2) yes
F2 . P1 . F3 . 89.6(2) yes
F1 . P1 . F4 . 89.5(3) yes
F2 . P1 . F4 . 90.5(3) yes
F3 . P1 . F4 . 178.6(3) yes
F1 . P1 . F5 . 90.0(3) yes
F2 . P1 . F5 . 91.1(3) yes
F3 . P1 . F5 . 91.0(3) yes
F4 . P1 . F5 . 90.4(4) yes
F1 . P1 . F6 . 90.3(3) yes
F2 . P1 . F6 . 88.6(2) yes
F3 . P1 . F6 . 88.3(3) yes
F4 . P1 . F6 . 90.3(3) yes
F5 . P1 . F6 . 179.2(3) yes
F11 . P2 . F12 . 178.4(3) yes
F11 . P2 . F13 . 89.0(2) yes
F12 . P2 . F13 . 89.8(2) yes
F11 . P2 . F14 . 91.1(2) yes
F12 . P2 . F14 . 90.1(2) yes
F13 . P2 . F14 . 178.9(3) yes
F11 . P2 . F15 . 90.4(2) yes
F12 . P2 . F15 . 90.8(3) yes
F13 . P2 . F15 . 89.7(2) yes
F14 . P2 . F15 . 91.4(3) yes
F11 . P2 . F16 . 90.1(2) yes
F12 . P2 . F16 . 88.8(2) yes
F13 . P2 . F16 . 88.7(2) yes
F14 . P2 . F16 . 90.2(2) yes
F15 . P2 . F16 . 178.3(2) yes
# start Validation Reply Form
_vrf_PLAT029_kh034_2             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.87
RESPONSE: Crystal quality was poor and did not permit
a better data set to be collected.
;
# end Validation Reply Form

# Attachment 'kh078.cif'

data_CRYSTALS_kh078
_database_code_depnum_ccdc_archive 'CCDC 765846'
#TrackingRef 'kh078.cif'

_audit_creation_date             07-09-12
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title '9121143 kh078_173k'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   14.7647(4)
_cell_length_b                   13.8679(3)
_cell_length_c                   19.3849(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.8046(11)
_cell_angle_gamma                90
_cell_volume                     3710.36(16)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C36 H33 Br3 Co1 N6 O2
# Dc = 1.58 Fooo = 1824.00 Mu = 37.33 M = 880.34
# Found Formula = C36 H35 Br3 Co1 N7 O3
# Dc = 1.63 FOOO = 1824.00 Mu = 37.39 M = 912.36

_chemical_formula_sum            'C36 H35 Br3 Co1 N7 O3'
_chemical_formula_moiety         'C34 H30 Co N6 O2, C2 H3 N, H2 O, 3(Br)'
_chemical_compound_source        ?
_chemical_formula_weight         912.36

_cell_measurement_reflns_used    10316
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.21

_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    3.739

# Sheldrick geometric approximatio 0.46 0.93
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.93
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            22616
_reflns_number_total             8451
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections with Friedels Law is 8451
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 8534

_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         27.533
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        26.707
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -19
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.91
_refine_diff_density_max         0.77

_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_number_parameters     452

#_refine_ls_R_factor_ref 0.0511
_refine_ls_wR_factor_ref         0.0567
_refine_ls_goodness_of_fit_ref   1.0274

#_reflns_number_all 8407
_refine_ls_R_factor_all          0.0905
_refine_ls_wR_factor_all         0.0765

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                4685
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_gt          0.0567

_refine_ls_shift/su_max          0.000688

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.12 0.684 0.787
;

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Br1 Br 0.10909(4) 0.95511(4) 0.43984(4) 0.0397 1.0000 Uani . . . . . .
Br2 Br 0.33837(6) 0.65475(7) 0.45267(5) 0.0709 1.0000 Uani . . . . . .
Br3 Br 0.20801(6) 0.29333(5) 0.60721(4) 0.0561 1.0000 Uani . . . . . .
Co1 Co -0.01088(5) 0.49572(5) 0.25150(4) 0.0244 1.0000 Uani . . . . . .
N1 N 0.1176(3) 0.4873(3) 0.2450(2) 0.0248 1.0000 Uani . . . . . .
N2 N -0.0489(3) 0.4515(3) 0.1552(2) 0.0271 1.0000 Uani . . . . . .
N3 N -0.1495(3) 0.4940(3) 0.2316(3) 0.0258 1.0000 Uani . . . . . .
N4 N 0.0045(3) 0.3699(3) 0.2988(3) 0.0277 1.0000 Uani . . . . . .
N5 N 0.0304(3) 0.5389(3) 0.3482(2) 0.0253 1.0000 Uani . . . . . .
N6 N -0.0135(3) 0.6324(3) 0.2313(3) 0.0288 1.0000 Uani . . . . . .
N7 N 0.4732(5) 0.4419(6) 0.6611(4) 0.0639 1.0000 Uani . . . . . .
C1 C 0.2023(4) 0.5128(4) 0.2970(3) 0.0332 1.0000 Uani . . . . . .
C2 C 0.2872(4) 0.5054(5) 0.2838(3) 0.0388 1.0000 Uani . . . . . .
C3 C 0.2876(4) 0.4722(5) 0.2173(3) 0.0379 1.0000 Uani . . . . . .
C4 C 0.2012(4) 0.4470(5) 0.1631(3) 0.0367 1.0000 Uani . . . . . .
C5 C 0.1166(4) 0.4559(4) 0.1777(3) 0.0304 1.0000 Uani . . . . . .
C6 C 0.0190(4) 0.4329(4) 0.1249(3) 0.0290 1.0000 Uani . . . . . .
C7 C -0.0058(4) 0.3972(4) 0.0552(3) 0.0332 1.0000 Uani . . . . . .
C8 C -0.1054(4) 0.3804(4) 0.0147(3) 0.0318 1.0000 Uani . . . . . .
C9 C -0.1746(4) 0.4005(4) 0.0469(3) 0.0286 1.0000 Uani . . . . . .
C10 C -0.1444(4) 0.4362(4) 0.1169(3) 0.0287 1.0000 Uani . . . . . .
C11 C -0.2028(4) 0.4639(4) 0.1620(3) 0.0285 1.0000 Uani . . . . . .
C12 C -0.3029(4) 0.4592(4) 0.1369(3) 0.0335 1.0000 Uani . . . . . .
C13 C -0.3489(4) 0.4870(4) 0.1844(4) 0.0350 1.0000 Uani . . . . . .
C14 C -0.2949(4) 0.5184(4) 0.2543(3) 0.0350 1.0000 Uani . . . . . .
C15 C -0.1957(4) 0.5201(4) 0.2753(3) 0.0303 1.0000 Uani . . . . . .
C16 C -0.0130(4) 0.2836(4) 0.2667(4) 0.0358 1.0000 Uani . . . . . .
C17 C 0.0014(4) 0.1985(4) 0.3066(4) 0.0396 1.0000 Uani . . . . . .
C18 C 0.0348(4) 0.2025(5) 0.3814(4) 0.0430 1.0000 Uani . . . . . .
C19 C 0.0538(4) 0.2919(4) 0.4173(3) 0.0361 1.0000 Uani . . . . . .
C20 C 0.0388(4) 0.3742(4) 0.3745(3) 0.0298 1.0000 Uani . . . . . .
C21 C 0.0559(4) 0.4736(4) 0.4028(3) 0.0252 1.0000 Uani . . . . . .
C22 C 0.0959(4) 0.5024(4) 0.4760(3) 0.0293 1.0000 Uani . . . . . .
C23 C 0.1089(4) 0.6023(4) 0.4903(3) 0.0295 1.0000 Uani . . . . . .
C24 C 0.0816(4) 0.6692(4) 0.4335(3) 0.0291 1.0000 Uani . . . . . .
C25 C 0.0426(4) 0.6333(4) 0.3616(3) 0.0275 1.0000 Uani . . . . . .
C26 C 0.0133(4) 0.6892(4) 0.2929(3) 0.0288 1.0000 Uani . . . . . .
C27 C 0.0156(4) 0.7888(4) 0.2878(3) 0.0360 1.0000 Uani . . . . . .
C28 C -0.0107(4) 0.8309(4) 0.2186(4) 0.0388 1.0000 Uani . . . . . .
C29 C -0.0383(4) 0.7732(4) 0.1564(3) 0.0371 1.0000 Uani . . . . . .
C30 C -0.0389(4) 0.6750(4) 0.1649(3) 0.0313 1.0000 Uani . . . . . .
C31 C -0.2233(4) 0.3153(5) -0.0941(3) 0.0415 1.0000 Uani . . . . . .
C32 C -0.2225(5) 0.2681(6) -0.1637(4) 0.0568 1.0000 Uani . . . . . .
C33 C 0.1800(4) 0.7240(4) 0.5808(3) 0.0316 1.0000 Uani . . . . . .
C34 C 0.2242(5) 0.7298(5) 0.6631(3) 0.0400 1.0000 Uani . . . . . .
C35 C 0.4387(6) 0.4224(6) 0.6021(6) 0.0610 1.0000 Uani . . . . . .
C36 C 0.3917(8) 0.3969(8) 0.5231(6) 0.0843 1.0000 Uani . . . . . .
O1 O 0.1494(3) 0.6251(3) 0.5625(2) 0.0340 1.0000 Uani . . . . . .
O2 O -0.1246(3) 0.3443(3) -0.0526(2) 0.0376 1.0000 Uani . . . . . .
O3 O 0.3290(3) 0.8724(3) 0.5079(2) 0.0416 1.0000 Uani . . . . . .
H1 H 0.2789 0.9025 0.5017 0.0609 1.0000 Uiso R . . . . .
H2 H 0.3282 0.8163 0.4951 0.0609 1.0000 Uiso R . . . . .
H11 H 0.2030 0.5346 0.3425 0.0379 1.0000 Uiso R . . . . .
H21 H 0.3451 0.5247 0.3201 0.0441 1.0000 Uiso R . . . . .
H31 H 0.3455 0.4661 0.2083 0.0460 1.0000 Uiso R . . . . .
H41 H 0.1996 0.4258 0.1172 0.0389 1.0000 Uiso R . . . . .
H71 H 0.0408 0.3834 0.0345 0.0379 1.0000 Uiso R . . . . .
H91 H -0.2398 0.3893 0.0211 0.0299 1.0000 Uiso R . . . . .
H121 H -0.3387 0.4391 0.0889 0.0361 1.0000 Uiso R . . . . .
H131 H -0.4161 0.4840 0.1687 0.0419 1.0000 Uiso R . . . . .
H141 H -0.3245 0.5387 0.2876 0.0459 1.0000 Uiso R . . . . .
H151 H -0.1591 0.5396 0.3230 0.0370 1.0000 Uiso R . . . . .
H161 H -0.0367 0.2804 0.2156 0.0409 1.0000 Uiso R . . . . .
H171 H -0.0112 0.1391 0.2823 0.0470 1.0000 Uiso R . . . . .
H181 H 0.0458 0.1460 0.4087 0.0470 1.0000 Uiso R . . . . .
H191 H 0.0760 0.2962 0.4684 0.0400 1.0000 Uiso R . . . . .
H221 H 0.1129 0.4573 0.5146 0.0350 1.0000 Uiso R . . . . .
H241 H 0.0900 0.7351 0.4436 0.0329 1.0000 Uiso R . . . . .
H271 H 0.0351 0.8265 0.3301 0.0391 1.0000 Uiso R . . . . .
H281 H -0.0099 0.8975 0.2144 0.0439 1.0000 Uiso R . . . . .
H291 H -0.0570 0.8000 0.1093 0.0389 1.0000 Uiso R . . . . .
H301 H -0.0558 0.6364 0.1236 0.0370 1.0000 Uiso R . . . . .
H311 H -0.2657 0.3714 -0.1068 0.0460 1.0000 Uiso R . . . . .
H312 H -0.2458 0.2711 -0.0647 0.0460 1.0000 Uiso R . . . . .
H321 H -0.2876 0.2530 -0.1952 0.0839 1.0000 Uiso R . . . . .
H322 H -0.1940 0.3102 -0.1894 0.0841 1.0000 Uiso R . . . . .
H323 H -0.1852 0.2096 -0.1511 0.0839 1.0000 Uiso R . . . . .
H331 H 0.1253 0.7675 0.5615 0.0379 1.0000 Uiso R . . . . .
H332 H 0.2282 0.7400 0.5592 0.0380 1.0000 Uiso R . . . . .
H341 H 0.2429 0.7954 0.6777 0.0589 1.0000 Uiso R . . . . .
H342 H 0.1775 0.7095 0.6842 0.0589 1.0000 Uiso R . . . . .
H343 H 0.2804 0.6888 0.6809 0.0589 1.0000 Uiso R . . . . .
H361 H 0.3407 0.3506 0.5154 0.1501 1.0000 Uiso R . . . . .
H362 H 0.4414 0.3695 0.5073 0.1500 1.0000 Uiso R . . . . .
H363 H 0.3660 0.4547 0.4952 0.1500 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0332(3) 0.0315(3) 0.0450(3) -0.0062(3) 0.0022(2) 0.0022(2)
Br2 0.0490(4) 0.0853(6) 0.0693(5) -0.0394(5) 0.0097(4) 0.0031(4)
Br3 0.0761(5) 0.0356(3) 0.0461(4) -0.0033(3) 0.0087(3) 0.0083(3)
Co1 0.0198(3) 0.0246(3) 0.0278(3) -0.0045(3) 0.0069(3) -0.0018(3)
N1 0.0177(18) 0.030(2) 0.027(2) -0.0027(18) 0.0085(16) 0.0028(16)
N2 0.026(2) 0.025(2) 0.029(2) -0.0094(18) 0.0088(18) -0.0039(17)
N3 0.0147(17) 0.021(2) 0.042(3) -0.004(2) 0.0102(17) -0.0013(16)
N4 0.0200(19) 0.025(2) 0.040(3) -0.0023(19) 0.0136(19) -0.0007(17)
N5 0.027(2) 0.023(2) 0.026(2) -0.0034(17) 0.0089(17) 0.0015(17)
N6 0.023(2) 0.031(2) 0.031(2) -0.0001(18) 0.0084(18) -0.0039(17)
N7 0.057(4) 0.078(5) 0.056(4) -0.016(4) 0.020(3) -0.008(3)
C1 0.022(2) 0.038(3) 0.035(3) -0.006(2) 0.005(2) -0.009(2)
C2 0.024(3) 0.046(3) 0.043(3) 0.000(3) 0.008(2) 0.000(2)
C3 0.022(3) 0.054(4) 0.039(3) -0.003(3) 0.013(2) -0.007(2)
C4 0.032(3) 0.041(3) 0.037(3) -0.009(2) 0.011(2) -0.004(2)
C5 0.024(2) 0.036(3) 0.029(3) -0.004(2) 0.007(2) -0.002(2)
C6 0.020(2) 0.035(3) 0.033(3) -0.005(2) 0.011(2) 0.000(2)
C7 0.028(3) 0.033(3) 0.039(3) -0.006(2) 0.012(2) -0.002(2)
C8 0.031(3) 0.032(3) 0.030(3) -0.005(2) 0.007(2) -0.003(2)
C9 0.019(2) 0.030(3) 0.031(3) -0.007(2) 0.001(2) 0.002(2)
C10 0.026(2) 0.021(3) 0.037(3) 0.001(2) 0.009(2) 0.0016(19)
C11 0.024(2) 0.025(3) 0.035(3) 0.000(2) 0.008(2) -0.002(2)
C12 0.024(2) 0.029(3) 0.041(3) 0.000(2) 0.004(2) -0.001(2)
C13 0.019(2) 0.037(3) 0.048(3) 0.004(3) 0.012(2) -0.001(2)
C14 0.020(2) 0.046(4) 0.043(3) -0.002(3) 0.015(2) 0.000(2)
C15 0.025(2) 0.036(3) 0.034(3) 0.003(2) 0.015(2) 0.003(2)
C16 0.029(3) 0.027(3) 0.053(4) -0.007(2) 0.017(3) -0.003(2)
C17 0.035(3) 0.024(3) 0.060(4) -0.008(3) 0.018(3) -0.004(2)
C18 0.033(3) 0.029(3) 0.065(4) 0.006(3) 0.015(3) 0.001(2)
C19 0.028(3) 0.033(3) 0.041(3) 0.004(3) 0.004(2) -0.001(2)
C20 0.025(2) 0.030(3) 0.034(3) -0.006(2) 0.010(2) -0.001(2)
C21 0.023(2) 0.024(3) 0.029(3) -0.0006(19) 0.010(2) -0.0020(18)
C22 0.027(2) 0.030(3) 0.032(3) 0.004(2) 0.011(2) -0.004(2)
C23 0.025(2) 0.034(3) 0.031(3) -0.003(2) 0.011(2) -0.001(2)
C24 0.031(3) 0.019(2) 0.037(3) -0.005(2) 0.011(2) -0.003(2)
C25 0.026(2) 0.022(2) 0.033(3) -0.003(2) 0.009(2) -0.001(2)
C26 0.024(2) 0.028(3) 0.033(3) -0.001(2) 0.008(2) -0.004(2)
C27 0.038(3) 0.028(3) 0.035(3) -0.001(2) 0.005(2) 0.000(2)
C28 0.037(3) 0.026(3) 0.049(4) 0.003(3) 0.010(3) -0.001(2)
C29 0.038(3) 0.034(3) 0.032(3) 0.008(2) 0.003(2) -0.004(2)
C30 0.030(3) 0.039(3) 0.023(3) -0.003(2) 0.007(2) -0.004(2)
C31 0.030(3) 0.053(4) 0.035(3) -0.014(3) 0.005(2) -0.005(3)
C32 0.040(4) 0.068(5) 0.057(5) -0.026(4) 0.011(3) -0.003(3)
C33 0.037(3) 0.030(3) 0.027(3) -0.005(2) 0.010(2) -0.004(2)
C34 0.045(3) 0.037(3) 0.034(3) -0.009(2) 0.010(3) -0.010(3)
C35 0.048(4) 0.051(4) 0.089(7) -0.006(4) 0.031(5) 0.001(3)
C36 0.081(6) 0.087(7) 0.071(6) -0.030(5) 0.009(5) -0.003(5)
O1 0.044(2) 0.0285(19) 0.0272(19) -0.0019(15) 0.0102(17) -0.0072(17)
O2 0.0282(19) 0.051(2) 0.031(2) -0.0171(18) 0.0076(16) -0.0061(18)
O3 0.031(2) 0.046(2) 0.044(2) 0.0090(19) 0.0084(18) 0.0025(18)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1611(3)

loop_
_oxford_twin_element_scale_factors
0.7396(16)
0.2604(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.949(4) yes
Co1 . N2 . 1.853(4) yes
Co1 . N3 . 1.943(4) yes
Co1 . N4 . 1.947(5) yes
Co1 . N5 . 1.853(4) yes
Co1 . N6 . 1.933(5) yes
N1 . C1 . 1.346(7) yes
N1 . C5 . 1.370(7) yes
N2 . C6 . 1.355(7) yes
N2 . C10 . 1.356(7) yes
N3 . C11 . 1.363(7) yes
N3 . C15 . 1.314(7) yes
N4 . C16 . 1.331(7) yes
N4 . C20 . 1.374(7) yes
N5 . C21 . 1.339(7) yes
N5 . C25 . 1.335(7) yes
N6 . C26 . 1.367(7) yes
N6 . C30 . 1.342(7) yes
N7 . C35 . 1.108(11) yes
C1 . C2 . 1.369(8) yes
C1 . H11 . 0.928 no
C2 . C3 . 1.373(9) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.379(8) yes
C3 . H31 . 0.935 no
C4 . C5 . 1.380(8) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.477(7) yes
C6 . C7 . 1.361(8) yes
C7 . C8 . 1.418(7) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.401(8) yes
C8 . O2 . 1.331(7) yes
C9 . C10 . 1.363(8) yes
C9 . H91 . 0.927 no
C10 . C11 . 1.480(8) yes
C11 . C12 . 1.384(7) yes
C12 . C13 . 1.379(9) yes
C12 . H121 . 0.935 no
C13 . C14 . 1.377(9) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.375(7) yes
C14 . H141 . 0.940 no
C15 . H151 . 0.930 no
C16 . C17 . 1.385(9) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.357(10) yes
C17 . H171 . 0.933 no
C18 . C19 . 1.402(9) yes
C18 . H181 . 0.927 no
C19 . C20 . 1.382(8) yes
C19 . H191 . 0.928 no
C20 . C21 . 1.472(7) yes
C21 . C22 . 1.389(8) yes
C22 . C23 . 1.412(8) yes
C22 . H221 . 0.938 no
C23 . C24 . 1.386(8) yes
C23 . O1 . 1.350(7) yes
C24 . C25 . 1.397(8) yes
C24 . H241 . 0.933 no
C25 . C26 . 1.468(8) yes
C26 . C27 . 1.386(8) yes
C27 . C28 . 1.386(9) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.382(9) yes
C28 . H281 . 0.928 no
C29 . C30 . 1.372(8) yes
C29 . H291 . 0.932 no
C30 . H301 . 0.922 no
C31 . C32 . 1.504(9) yes
C31 . O2 . 1.450(7) yes
C31 . H311 . 0.974 no
C31 . H312 . 0.972 no
C32 . H321 . 0.962 no
C32 . H322 . 0.957 no
C32 . H323 . 0.962 no
C33 . C34 . 1.495(8) yes
C33 . O1 . 1.448(7) yes
C33 . H331 . 0.969 no
C33 . H332 . 0.972 no
C34 . H341 . 0.964 no
C34 . H342 . 0.961 no
C34 . H343 . 0.962 no
C35 . C36 . 1.483(13) yes
C36 . H361 . 0.959 no
C36 . H362 . 0.968 no
C36 . H363 . 0.967 no
O3 . H1 . 0.820 no
O3 . H2 . 0.816 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.44(19) yes
N1 . Co1 . N3 . 165.22(19) yes
N2 . Co1 . N3 . 82.80(19) yes
N1 . Co1 . N4 . 91.32(18) yes
N2 . Co1 . N4 . 96.9(2) yes
N3 . Co1 . N4 . 91.22(18) yes
N1 . Co1 . N5 . 96.14(19) yes
N2 . Co1 . N5 . 178.51(19) yes
N3 . Co1 . N5 . 98.63(19) yes
N4 . Co1 . N5 . 82.61(19) yes
N1 . Co1 . N6 . 89.75(19) yes
N2 . Co1 . N6 . 98.2(2) yes
N3 . Co1 . N6 . 91.60(18) yes
N4 . Co1 . N6 . 164.8(2) yes
N5 . Co1 . N6 . 82.2(2) yes
Co1 . N1 . C1 . 127.0(4) yes
Co1 . N1 . C5 . 113.5(3) yes
C1 . N1 . C5 . 119.3(4) yes
Co1 . N2 . C6 . 119.6(3) yes
Co1 . N2 . C10 . 119.2(4) yes
C6 . N2 . C10 . 121.2(4) yes
Co1 . N3 . C11 . 113.4(3) yes
Co1 . N3 . C15 . 128.3(4) yes
C11 . N3 . C15 . 118.3(4) yes
Co1 . N4 . C16 . 127.9(4) yes
Co1 . N4 . C20 . 113.6(4) yes
C16 . N4 . C20 . 118.4(5) yes
Co1 . N5 . C21 . 118.7(3) yes
Co1 . N5 . C25 . 119.1(4) yes
C21 . N5 . C25 . 121.9(5) yes
Co1 . N6 . C26 . 114.1(4) yes
Co1 . N6 . C30 . 127.2(4) yes
C26 . N6 . C30 . 118.6(5) yes
N1 . C1 . C2 . 120.6(6) yes
N1 . C1 . H11 . 119.4 no
C2 . C1 . H11 . 120.0 no
C1 . C2 . C3 . 120.8(5) yes
C1 . C2 . H21 . 119.5 no
C3 . C2 . H21 . 119.7 no
C2 . C3 . C4 . 119.3(5) yes
C2 . C3 . H31 . 121.0 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 118.7(6) yes
C3 . C4 . H41 . 120.7 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . N1 . 121.3(5) yes
C4 . C5 . C6 . 124.7(5) yes
N1 . C5 . C6 . 114.0(5) yes
C5 . C6 . N2 . 110.4(5) yes
C5 . C6 . C7 . 128.3(5) yes
N2 . C6 . C7 . 121.3(5) yes
C6 . C7 . C8 . 118.0(5) yes
C6 . C7 . H71 . 121.5 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 119.8(5) yes
C7 . C8 . O2 . 115.0(5) yes
C9 . C8 . O2 . 125.1(5) yes
C8 . C9 . C10 . 118.9(5) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . N2 . 120.7(5) yes
C9 . C10 . C11 . 129.0(5) yes
N2 . C10 . C11 . 110.3(5) yes
C10 . C11 . N3 . 114.3(4) yes
C10 . C11 . C12 . 123.6(5) yes
N3 . C11 . C12 . 122.1(5) yes
C11 . C12 . C13 . 118.0(5) yes
C11 . C12 . H121 . 121.3 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 119.7(5) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.9 no
C13 . C14 . C15 . 118.7(5) yes
C13 . C14 . H141 . 121.5 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . N3 . 123.2(5) yes
C14 . C15 . H151 . 118.7 no
N3 . C15 . H151 . 118.1 no
N4 . C16 . C17 . 122.6(6) yes
N4 . C16 . H161 . 118.7 no
C17 . C16 . H161 . 118.7 no
C16 . C17 . C18 . 119.1(6) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.0(6) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 118.1(6) yes
C18 . C19 . H191 . 121.3 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . N4 . 121.7(5) yes
C19 . C20 . C21 . 125.5(5) yes
N4 . C20 . C21 . 112.8(5) yes
C20 . C21 . N5 . 112.1(4) yes
C20 . C21 . C22 . 127.1(5) yes
N5 . C21 . C22 . 120.7(5) yes
C21 . C22 . C23 . 117.5(5) yes
C21 . C22 . H221 . 121.3 no
C23 . C22 . H221 . 121.2 no
C22 . C23 . C24 . 121.4(5) yes
C22 . C23 . O1 . 114.4(5) yes
C24 . C23 . O1 . 124.2(5) yes
C23 . C24 . C25 . 117.0(5) yes
C23 . C24 . H241 . 120.7 no
C25 . C24 . H241 . 122.3 no
C24 . C25 . N5 . 121.6(5) yes
C24 . C25 . C26 . 127.0(5) yes
N5 . C25 . C26 . 111.5(5) yes
C25 . C26 . N6 . 112.9(5) yes
C25 . C26 . C27 . 125.8(5) yes
N6 . C26 . C27 . 121.2(5) yes
C26 . C27 . C28 . 118.9(5) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 120.7 no
C27 . C28 . C29 . 119.7(5) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 118.8(5) yes
C28 . C29 . H291 . 121.2 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . N6 . 122.8(5) yes
C29 . C30 . H301 . 118.9 no
N6 . C30 . H301 . 118.3 no
C32 . C31 . O2 . 106.9(5) yes
C32 . C31 . H311 . 109.3 no
O2 . C31 . H311 . 110.4 no
C32 . C31 . H312 . 111.4 no
O2 . C31 . H312 . 109.6 no
H311 . C31 . H312 . 109.2 no
C31 . C32 . H321 . 109.8 no
C31 . C32 . H322 . 110.4 no
H321 . C32 . H322 . 109.1 no
C31 . C32 . H323 . 109.1 no
H321 . C32 . H323 . 109.3 no
H322 . C32 . H323 . 109.2 no
C34 . C33 . O1 . 107.0(5) yes
C34 . C33 . H331 . 111.6 no
O1 . C33 . H331 . 110.5 no
C34 . C33 . H332 . 109.8 no
O1 . C33 . H332 . 108.8 no
H331 . C33 . H332 . 109.2 no
C33 . C34 . H341 . 109.5 no
C33 . C34 . H342 . 109.3 no
H341 . C34 . H342 . 109.0 no
C33 . C34 . H343 . 110.3 no
H341 . C34 . H343 . 109.4 no
H342 . C34 . H343 . 109.3 no
N7 . C35 . C36 . 179.4(9) yes
C35 . C36 . H361 . 111.9 no
C35 . C36 . H362 . 106.9 no
H361 . C36 . H362 . 109.3 no
C35 . C36 . H363 . 109.1 no
H361 . C36 . H363 . 109.8 no
H362 . C36 . H363 . 109.8 no
C33 . O1 . C23 . 117.5(4) yes
C31 . O2 . C8 . 118.1(4) yes
H1 . O3 . H2 . 121.7 no

# Attachment 'kh082.cif'

data_kh082
_database_code_depnum_ccdc_archive 'CCDC 765847'
#TrackingRef 'kh082.cif'

_audit_creation_date             10-01-07
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title '11031336 kh082_173k'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#looking for refcif

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

#data_1
#TrackingRef 'kh082.cif'

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

#end of refcif
_cell_length_a                   10.5795(4)
_cell_length_b                   13.4992(4)
_cell_length_c                   20.4174(8)
_cell_angle_alpha                72.619(2)
_cell_angle_beta                 89.8082(17)
_cell_angle_gamma                78.331(2)
_cell_volume                     2720.17(17)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C36 H34 Co1 F12 N6 O2 P2
# Dc = 1.14 Fooo = 1194.00 Mu = 4.46 M = 931.56
# Found Formula = C41 H41.50 Co1 F18 N8.50 O2 P3
# Dc = 1.44 FOOO = 1194.00 Mu = 5.07 M = 1179.15

_chemical_formula_sum            'C41 H41.50 Co1 F18 N8.50 O2 P3'
_chemical_formula_moiety         'C36 H34 Co N6 O2, 3(F6 P), 2.5(C2 H3 N)'
_chemical_compound_source        ?
_chemical_formula_weight         1179.15

_cell_measurement_reflns_used    12113
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.23

_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1194
_exptl_absorpt_coefficient_mu    0.507

# Sheldrick geometric approximatio 0.89 0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            23232
_reflns_number_total             12782
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections with Friedels Law is 12782
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 12934

_diffrn_reflns_theta_min         1.047
_diffrn_reflns_theta_max         27.843
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        25.894
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -16
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.61
_refine_diff_density_max         0.79

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     1127
_refine_ls_number_parameters     739
_oxford_refine_ls_R_factor_ref   0.0773
_refine_ls_wR_factor_ref         0.0705
_refine_ls_goodness_of_fit_ref   1.1113
_refine_ls_shift/su_max          0.001759

# The values computed from all data
_oxford_reflns_number_all        12674
_refine_ls_R_factor_all          0.1277
_refine_ls_wR_factor_all         0.1008

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                6447
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.0645

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.18 1.04 0.811
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.66063(4) 0.34707(3) 0.80939(3) 0.0390 1.0000 Uani . . . . . . .
N1 N 0.7452(2) 0.2236(2) 0.78300(15) 0.0406 1.0000 Uani . . . . . . .
N2 N 0.7926(2) 0.2936(2) 0.87860(15) 0.0387 1.0000 Uani . . . . . . .
N3 N 0.6114(2) 0.4533(2) 0.85658(16) 0.0415 1.0000 Uani . . . . . . .
N4 N 0.7488(2) 0.4412(2) 0.74270(16) 0.0428 1.0000 Uani . . . . . . .
N5 N 0.5295(2) 0.3995(2) 0.74062(16) 0.0428 1.0000 Uani . . . . . . .
N6 N 0.5349(3) 0.2688(2) 0.85701(17) 0.0434 1.0000 Uani . . . . . . .
N7 N 0.0733(12) 0.7341(9) 0.6143(6) 0.1173 0.5000 Uani D U . . . . .
N8 N 0.0699(5) 0.2569(4) 0.7250(3) 0.1004 1.0000 Uani D U . . . . .
N9 N 0.9209(8) 0.0052(9) 0.5992(5) 0.1111 0.5000 Uani D U . . . . .
N10 N 0.4661(11) 0.7181(6) 0.6981(4) 0.0936 0.5000 Uani D U . . . . .
C1 C 0.7091(4) 0.1941(3) 0.7300(2) 0.0486 1.0000 Uani . . . . . . .
C2 C 0.7745(4) 0.1015(3) 0.7181(2) 0.0569 1.0000 Uani . . . . . . .
C3 C 0.8762(4) 0.0376(3) 0.7619(2) 0.0561 1.0000 Uani . . . . . . .
C4 C 0.9138(3) 0.0680(3) 0.8173(2) 0.0501 1.0000 Uani . . . . . . .
C5 C 0.8470(3) 0.1615(2) 0.82585(19) 0.0401 1.0000 Uani . . . . . . .
C6 C 0.8782(3) 0.2039(3) 0.88172(19) 0.0401 1.0000 Uani . . . . . . .
C7 C 0.9779(3) 0.1637(3) 0.9310(2) 0.0456 1.0000 Uani . . . . . . .
C8 C 0.9885(3) 0.2181(3) 0.9790(2) 0.0461 1.0000 Uani . . . . . . .
C9 C 0.8958(3) 0.3099(3) 0.9763(2) 0.0462 1.0000 Uani . . . . . . .
C10 C 0.7994(3) 0.3460(3) 0.92456(19) 0.0409 1.0000 Uani . . . . . . .
C11 C 0.6925(3) 0.4399(3) 0.9120(2) 0.0431 1.0000 Uani . . . . . . .
C12 C 0.6717(3) 0.5079(3) 0.9515(2) 0.0491 1.0000 Uani . . . . . . .
C13 C 0.5657(4) 0.5928(3) 0.9330(2) 0.0536 1.0000 Uani . . . . . . .
C14 C 0.4853(3) 0.6065(3) 0.8777(2) 0.0525 1.0000 Uani . . . . . . .
C15 C 0.5103(3) 0.5352(3) 0.8399(2) 0.0456 1.0000 Uani . . . . . . .
C16 C 0.8682(3) 0.4583(3) 0.7499(2) 0.0517 1.0000 Uani . . . . . . .
C17 C 0.9185(4) 0.5308(4) 0.6996(3) 0.0667 1.0000 Uani . . . . . . .
C18 C 0.8445(5) 0.5878(4) 0.6400(3) 0.0781 1.0000 Uani . . . . . . .
C19 C 0.7211(4) 0.5713(4) 0.6318(2) 0.0647 1.0000 Uani . . . . . . .
C20 C 0.6759(3) 0.4979(3) 0.6830(2) 0.0480 1.0000 Uani . . . . . . .
C21 C 0.5471(3) 0.4721(3) 0.6813(2) 0.0465 1.0000 Uani . . . . . . .
C22 C 0.4517(3) 0.5139(3) 0.6294(2) 0.0528 1.0000 Uani . . . . . . .
C23 C 0.3361(3) 0.4766(3) 0.6395(2) 0.0580 1.0000 Uani . . . . . . .
C24 C 0.3202(3) 0.4009(3) 0.7008(2) 0.0537 1.0000 Uani . . . . . . .
C25 C 0.4183(3) 0.3636(3) 0.7503(2) 0.0457 1.0000 Uani . . . . . . .
C26 C 0.4227(3) 0.2854(3) 0.8186(2) 0.0459 1.0000 Uani . . . . . . .
C27 C 0.3256(3) 0.2336(3) 0.8444(2) 0.0548 1.0000 Uani . . . . . . .
C28 C 0.3408(4) 0.1656(3) 0.9118(3) 0.0599 1.0000 Uani . . . . . . .
C29 C 0.4528(4) 0.1500(3) 0.9503(2) 0.0577 1.0000 Uani . . . . . . .
C30 C 0.5493(4) 0.2022(3) 0.9216(2) 0.0502 1.0000 Uani . . . . . . .
C31 C 1.1101(4) 0.2303(4) 1.0749(2) 0.0585 1.0000 Uani . . . . . . .
C32 C 1.2417(4) 0.1785(4) 1.1089(2) 0.0662 1.0000 Uani . . . . . . .
C33 C 1.2629(5) 0.2177(5) 1.1715(3) 0.0848 1.0000 Uani . . . . . . .
C34 C 0.2505(5) 0.5845(5) 0.5265(3) 0.0902 1.0000 Uani . . . . . . .
C35 C 0.1290(8) 0.5978(7) 0.4842(4) 0.1334 1.0000 Uani . . . . . . .
C36 C 0.1360(12) 0.6676(10) 0.4189(6) 0.1877 1.0000 Uani . . . . . . .
C37 C 0.1064(10) 0.7541(8) 0.6632(5) 0.0861 0.5000 Uani D U . . . . .
C38 C 0.1359(11) 0.7828(7) 0.7242(5) 0.0773 0.5000 Uani D U . . . . .
C39 C 0.1128(6) 0.1923(5) 0.6997(3) 0.0931 1.0000 Uani D U . . . . .
C40 C 0.1661(7) 0.1070(6) 0.6702(4) 0.1130 1.0000 Uani D U . . . . .
C41 C 0.8559(8) 0.0109(10) 0.5515(5) 0.0961 0.5000 Uani D U . . . . .
C42 C 0.7765(10) 0.0223(12) 0.4887(6) 0.1029 0.5000 Uani D U . . . . .
C43 C 0.5128(13) 0.7901(7) 0.6756(5) 0.1006 0.5000 Uani D U . . . . .
C44 C 0.5773(18) 0.8761(11) 0.6384(8) 0.1639 0.5000 Uani D U . . . . .
O1 O 1.0895(2) 0.1778(2) 1.02393(15) 0.0552 1.0000 Uani . . . . . . .
O2 O 0.2365(3) 0.5097(3) 0.59294(19) 0.0783 1.0000 Uani . . . . . . .
P1 P 0.46726(13) 0.22683(10) 0.55672(7) 0.0721 1.0000 Uani D U . . . . .
P2 P 0.71680(10) 0.09839(8) 1.11576(7) 0.0602 1.0000 Uani . . . . . . .
P3 P 0.13815(9) 0.49920(9) 0.87461(6) 0.0557 1.0000 Uani . . . . . . .
F1 F 0.4293(4) 0.2131(3) 0.63278(16) 0.1203 1.0000 Uani D U . . . . .
F2 F 0.5078(3) 0.2426(3) 0.48019(14) 0.1102 1.0000 Uani D U . . . . .
F3 F 0.3312(6) 0.2993(8) 0.5321(4) 0.1688 0.5000 Uani D U . . . . .
F4 F 0.6012(6) 0.1505(7) 0.5814(3) 0.1316 0.5000 Uani D U . . . . .
F5 F 0.4097(9) 0.1301(6) 0.5547(4) 0.1237 0.5000 Uani D U . . . . .
F6 F 0.5210(10) 0.3229(6) 0.5604(5) 0.1646 0.5000 Uani D U . . . . .
F11 F 0.5850(2) 0.0652(2) 1.10505(18) 0.0862 1.0000 Uani . . . . . . .
F12 F 0.8488(3) 0.1315(2) 1.1270(2) 0.0937 1.0000 Uani . . . . . . .
F13 F 0.7711(3) 0.0622(2) 1.05092(18) 0.0910 1.0000 Uani . . . . . . .
F14 F 0.6634(3) 0.1345(2) 1.17960(16) 0.0901 1.0000 Uani . . . . . . .
F15 F 0.6619(3) 0.21543(18) 1.06475(14) 0.0728 1.0000 Uani . . . . . . .
F16 F 0.7742(2) -0.01934(18) 1.16435(17) 0.0813 1.0000 Uani . . . . . . .
F21 F 0.0987(2) 0.3957(2) 0.86532(17) 0.0775 1.0000 Uani . . . . . . .
F22 F 0.1782(2) 0.60252(19) 0.88449(14) 0.0682 1.0000 Uani . . . . . . .
F23 F 0.0834(3) 0.4754(2) 0.94885(16) 0.0820 1.0000 Uani . . . . . . .
F24 F 0.1961(3) 0.5220(3) 0.80098(15) 0.0853 1.0000 Uani . . . . . . .
F25 F 0.0012(2) 0.5679(2) 0.84120(18) 0.0881 1.0000 Uani . . . . . . .
F26 F 0.2769(2) 0.4299(2) 0.90799(15) 0.0713 1.0000 Uani . . . . . . .
F53 F 0.4339(7) 0.3555(4) 0.5302(3) 0.0958 0.5000 Uani D U . . . . .
F54 F 0.5045(11) 0.1068(4) 0.5757(5) 0.1541 0.5000 Uani D U . . . . .
F55 F 0.3276(6) 0.2299(7) 0.5331(3) 0.1262 0.5000 Uani D U . . . . .
F56 F 0.6074(6) 0.2343(8) 0.5768(3) 0.1471 0.5000 Uani D U . . . . .
H11 H 0.6384 0.2359 0.7015 0.0591 1.0000 Uiso R . . . . . .
H21 H 0.7489 0.0829 0.6811 0.0710 1.0000 Uiso R . . . . . .
H31 H 0.9196 -0.0254 0.7549 0.0686 1.0000 Uiso R . . . . . .
H41 H 0.9815 0.0259 0.8477 0.0598 1.0000 Uiso R . . . . . .
H71 H 1.0387 0.1019 0.9324 0.0553 1.0000 Uiso R . . . . . .
H91 H 0.8996 0.3453 1.0091 0.0579 1.0000 Uiso R . . . . . .
H121 H 0.7255 0.4973 0.9890 0.0617 1.0000 Uiso R . . . . . .
H131 H 0.5501 0.6403 0.9591 0.0668 1.0000 Uiso R . . . . . .
H141 H 0.4149 0.6626 0.8642 0.0629 1.0000 Uiso R . . . . . .
H151 H 0.4548 0.5437 0.8023 0.0547 1.0000 Uiso R . . . . . .
H161 H 0.9167 0.4190 0.7908 0.0599 1.0000 Uiso R . . . . . .
H171 H 1.0020 0.5405 0.7064 0.0768 1.0000 Uiso R . . . . . .
H181 H 0.8766 0.6362 0.6057 0.0880 1.0000 Uiso R . . . . . .
H191 H 0.6693 0.6084 0.5919 0.0732 1.0000 Uiso R . . . . . .
H221 H 0.4640 0.5649 0.5899 0.0616 1.0000 Uiso R . . . . . .
H241 H 0.2432 0.3772 0.7071 0.0678 1.0000 Uiso R . . . . . .
H271 H 0.2526 0.2438 0.8169 0.0708 1.0000 Uiso R . . . . . .
H281 H 0.2753 0.1314 0.9305 0.0760 1.0000 Uiso R . . . . . .
H291 H 0.4641 0.1053 0.9946 0.0717 1.0000 Uiso R . . . . . .
H301 H 0.6257 0.1902 0.9486 0.0620 1.0000 Uiso R . . . . . .
H311 H 1.0463 0.2226 1.1085 0.0727 1.0000 Uiso R . . . . . .
H312 H 1.1052 0.3046 1.0527 0.0727 1.0000 Uiso R . . . . . .
H321 H 1.3069 0.1972 1.0756 0.0778 1.0000 Uiso R . . . . . .
H322 H 1.2486 0.1018 1.1246 0.0778 1.0000 Uiso R . . . . . .
H333 H 1.3489 0.1876 1.1929 0.1318 1.0000 Uiso R . . . . . .
H332 H 1.2521 0.2945 1.1556 0.1318 1.0000 Uiso R . . . . . .
H331 H 1.1993 0.2008 1.2055 0.1320 1.0000 Uiso R . . . . . .
H341 H 0.2580 0.6522 0.5319 0.1053 1.0000 Uiso R . . . . . .
H342 H 0.3250 0.5579 0.5040 0.1056 1.0000 Uiso R . . . . . .
H351 H 0.0478 0.6309 0.5029 0.1530 1.0000 Uiso R . . . . . .
H352 H 0.1206 0.5293 0.4802 0.1542 1.0000 Uiso R . . . . . .
H363 H 0.0625 0.6704 0.3891 0.2730 1.0000 Uiso R . . . . . .
H362 H 0.1359 0.7380 0.4226 0.2731 1.0000 Uiso R . . . . . .
H361 H 0.2168 0.6416 0.4000 0.2731 1.0000 Uiso R . . . . . .
H381 H 0.2267 0.7603 0.7344 0.1150 0.5000 Uiso R . . . . . .
H382 H 0.1102 0.8577 0.7147 0.1151 0.5000 Uiso R . . . . . .
H383 H 0.0909 0.7476 0.7614 0.1150 0.5000 Uiso R . . . . . .
H403 H 0.2040 0.1375 0.6282 0.1871 1.0000 Uiso R . . . . . .
H402 H 0.2309 0.0547 0.7021 0.1871 1.0000 Uiso R . . . . . .
H401 H 0.0969 0.0755 0.6610 0.1871 1.0000 Uiso R . . . . . .
H423 H 0.7366 -0.0373 0.4975 0.1659 0.5000 Uiso R . . . . . .
H422 H 0.7120 0.0865 0.4778 0.1659 0.5000 Uiso R . . . . . .
H421 H 0.8312 0.0238 0.4511 0.1660 0.5000 Uiso R . . . . . .
H441 H 0.5743 0.9245 0.6648 0.2329 0.5000 Uiso R . . . . . .
H442 H 0.6653 0.8455 0.6329 0.2329 0.5000 Uiso R . . . . . .
H443 H 0.5335 0.9131 0.5941 0.2330 0.5000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0300(2) 0.0344(2) 0.0550(3) -0.0181(2) 0.00259(18) -0.00552(16)
N1 0.0361(13) 0.0403(14) 0.0478(17) -0.0189(12) 0.0057(12) -0.0057(11)
N2 0.0299(12) 0.0342(13) 0.0535(17) -0.0164(12) 0.0058(11) -0.0057(10)
N3 0.0308(13) 0.0343(13) 0.0633(19) -0.0213(13) 0.0038(12) -0.0058(10)
N4 0.0317(13) 0.0361(14) 0.0577(18) -0.0109(13) -0.0001(12) -0.0058(11)
N5 0.0303(13) 0.0377(14) 0.0639(19) -0.0219(14) 0.0004(12) -0.0054(11)
N6 0.0346(13) 0.0382(14) 0.065(2) -0.0252(14) 0.0100(13) -0.0105(11)
N7 0.151(5) 0.111(5) 0.125(6) -0.060(5) 0.029(5) -0.072(5)
N8 0.098(3) 0.100(3) 0.132(4) -0.059(3) 0.034(3) -0.053(3)
N9 0.072(4) 0.161(6) 0.118(5) -0.104(5) -0.010(4) 0.028(5)
N10 0.164(5) 0.063(4) 0.053(4) -0.023(3) 0.024(4) -0.014(4)
C1 0.0465(18) 0.0489(19) 0.052(2) -0.0195(17) 0.0022(16) -0.0080(15)
C2 0.061(2) 0.058(2) 0.060(2) -0.0322(19) 0.0041(19) -0.0083(18)
C3 0.055(2) 0.0468(19) 0.071(3) -0.0302(19) 0.0094(19) -0.0021(16)
C4 0.0398(17) 0.0441(18) 0.066(2) -0.0212(17) 0.0053(16) -0.0020(14)
C5 0.0324(15) 0.0362(15) 0.053(2) -0.0147(14) 0.0079(14) -0.0093(12)
C6 0.0323(15) 0.0386(16) 0.054(2) -0.0194(15) 0.0068(14) -0.0093(12)
C7 0.0301(15) 0.0440(18) 0.064(2) -0.0205(17) 0.0053(15) -0.0041(13)
C8 0.0261(14) 0.0501(19) 0.063(2) -0.0189(17) 0.0004(14) -0.0080(13)
C9 0.0355(16) 0.0488(18) 0.060(2) -0.0255(17) 0.0025(15) -0.0090(14)
C10 0.0300(15) 0.0378(16) 0.060(2) -0.0203(15) 0.0066(14) -0.0102(12)
C11 0.0341(15) 0.0373(16) 0.059(2) -0.0165(15) 0.0006(15) -0.0076(13)
C12 0.0426(18) 0.0442(18) 0.067(2) -0.0279(17) -0.0002(16) -0.0066(14)
C13 0.0485(19) 0.0439(18) 0.074(3) -0.0304(18) 0.0014(18) -0.0042(15)
C14 0.0412(18) 0.0334(16) 0.083(3) -0.0217(17) 0.0013(18) -0.0010(13)
C15 0.0338(15) 0.0366(16) 0.067(2) -0.0165(16) 0.0005(15) -0.0067(13)
C16 0.0367(17) 0.0491(19) 0.065(2) -0.0096(17) -0.0032(16) -0.0112(14)
C17 0.046(2) 0.067(2) 0.080(3) -0.004(2) -0.003(2) -0.0256(19)
C18 0.063(2) 0.072(3) 0.085(3) 0.009(2) -0.002(2) -0.031(2)
C19 0.053(2) 0.064(2) 0.065(3) -0.002(2) -0.0115(19) -0.0135(19)
C20 0.0389(17) 0.0456(18) 0.056(2) -0.0097(17) 0.0000(15) -0.0087(14)
C21 0.0336(16) 0.0435(18) 0.065(2) -0.0238(17) -0.0042(15) -0.0027(13)
C22 0.0423(18) 0.0482(19) 0.065(2) -0.0153(18) -0.0089(17) -0.0045(15)
C23 0.0364(17) 0.061(2) 0.078(3) -0.031(2) -0.0153(18) 0.0006(16)
C24 0.0378(17) 0.051(2) 0.081(3) -0.033(2) 0.0023(17) -0.0104(15)
C25 0.0322(15) 0.0448(18) 0.070(2) -0.0335(17) 0.0051(15) -0.0075(13)
C26 0.0384(16) 0.0407(17) 0.067(2) -0.0293(17) 0.0095(16) -0.0083(13)
C27 0.0357(17) 0.055(2) 0.087(3) -0.040(2) 0.0137(18) -0.0132(15)
C28 0.054(2) 0.051(2) 0.087(3) -0.033(2) 0.029(2) -0.0212(17)
C29 0.057(2) 0.0446(19) 0.078(3) -0.0239(19) 0.016(2) -0.0160(16)
C30 0.0465(19) 0.0413(18) 0.067(3) -0.0231(18) 0.0133(17) -0.0100(15)
C31 0.0457(19) 0.071(2) 0.067(3) -0.031(2) -0.0028(18) -0.0138(18)
C32 0.046(2) 0.079(3) 0.072(3) -0.022(2) -0.0071(19) -0.0104(19)
C33 0.069(3) 0.113(4) 0.081(3) -0.035(3) -0.007(2) -0.032(3)
C34 0.065(3) 0.098(4) 0.102(4) -0.028(3) -0.025(3) -0.008(3)
C35 0.116(4) 0.158(6) 0.109(5) -0.007(4) -0.051(4) -0.041(4)
C36 0.195(6) 0.197(7) 0.145(6) -0.022(6) -0.038(6) -0.029(6)
C37 0.115(5) 0.067(4) 0.097(5) -0.034(4) 0.037(5) -0.053(4)
C38 0.107(5) 0.042(4) 0.081(5) -0.021(4) -0.008(5) -0.007(4)
C39 0.091(3) 0.111(4) 0.105(4) -0.047(3) 0.036(3) -0.062(3)
C40 0.122(4) 0.136(5) 0.117(4) -0.076(4) 0.049(4) -0.054(4)
C41 0.056(4) 0.152(6) 0.106(5) -0.100(5) 0.016(4) 0.012(5)
C42 0.068(4) 0.166(7) 0.102(6) -0.093(5) 0.002(4) -0.007(5)
C43 0.195(6) 0.055(4) 0.044(4) -0.005(4) -0.049(5) -0.025(4)
C44 0.261(6) 0.105(6) 0.102(6) 0.037(6) -0.081(6) -0.085(6)
O1 0.0367(12) 0.0620(15) 0.0692(18) -0.0292(13) -0.0068(11) -0.0019(11)
O2 0.0482(16) 0.092(2) 0.091(2) -0.0257(19) -0.0229(15) -0.0092(15)
P1 0.0748(8) 0.0661(7) 0.0731(8) -0.0207(6) -0.0028(6) -0.0101(6)
P2 0.0417(5) 0.0405(5) 0.0965(9) -0.0254(5) -0.0068(5) 0.0026(4)
P3 0.0399(5) 0.0613(6) 0.0803(8) -0.0436(6) 0.0044(5) -0.0098(4)
F1 0.125(3) 0.168(3) 0.081(2) -0.053(2) 0.0173(19) -0.037(2)
F2 0.125(3) 0.115(3) 0.072(2) -0.0128(18) 0.0053(18) -0.007(2)
F3 0.074(4) 0.182(7) 0.161(6) 0.039(6) 0.015(4) 0.037(5)
F4 0.077(4) 0.191(7) 0.093(5) -0.035(5) -0.028(4) 0.037(5)
F5 0.161(5) 0.102(5) 0.143(6) -0.064(4) 0.043(5) -0.068(4)
F6 0.177(5) 0.111(5) 0.266(7) -0.113(5) 0.103(6) -0.083(4)
F11 0.0491(13) 0.0857(18) 0.130(2) -0.0432(17) -0.0057(14) -0.0108(12)
F12 0.0651(15) 0.0520(14) 0.153(3) -0.0126(16) -0.0259(17) -0.0155(12)
F13 0.0894(19) 0.0599(15) 0.128(2) -0.0461(16) 0.0294(17) 0.0010(13)
F14 0.109(2) 0.0704(17) 0.087(2) -0.0309(15) 0.0001(16) 0.0005(15)
F15 0.0767(16) 0.0463(12) 0.0871(18) -0.0258(12) -0.0094(13) 0.0144(11)
F16 0.0584(14) 0.0433(12) 0.130(2) -0.0125(14) -0.0118(14) -0.0036(10)
F21 0.0520(13) 0.0717(15) 0.129(2) -0.0606(16) -0.0048(14) -0.0137(11)
F22 0.0699(14) 0.0595(13) 0.0904(18) -0.0411(13) 0.0082(13) -0.0204(11)
F23 0.0766(17) 0.0965(19) 0.093(2) -0.0469(16) 0.0254(15) -0.0360(15)
F24 0.0909(19) 0.101(2) 0.0795(18) -0.0508(16) 0.0145(15) -0.0194(16)
F25 0.0555(14) 0.0904(18) 0.131(2) -0.0707(18) -0.0211(15) 0.0135(13)
F26 0.0500(12) 0.0708(15) 0.105(2) -0.0487(14) -0.0089(12) -0.0070(11)
F53 0.109(4) 0.075(4) 0.091(4) -0.020(3) -0.004(4) 0.003(3)
F54 0.213(6) 0.066(4) 0.132(6) 0.006(4) 0.000(6) 0.033(5)
F55 0.114(4) 0.165(6) 0.099(5) 0.000(5) -0.017(4) -0.089(5)
F56 0.115(4) 0.210(7) 0.077(4) 0.038(5) -0.032(4) -0.070(5)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2745(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.949(3) yes
Co1 . N2 . 1.861(3) yes
Co1 . N3 . 1.943(3) yes
Co1 . N4 . 1.943(3) yes
Co1 . N5 . 1.849(3) yes
Co1 . N6 . 1.943(3) yes
N1 . C1 . 1.341(5) yes
N1 . C5 . 1.353(4) yes
N2 . C6 . 1.342(4) yes
N2 . C10 . 1.343(4) yes
N3 . C11 . 1.369(5) yes
N3 . C15 . 1.335(4) yes
N4 . C16 . 1.345(4) yes
N4 . C20 . 1.370(5) yes
N5 . C21 . 1.352(5) yes
N5 . C25 . 1.352(4) yes
N6 . C26 . 1.367(4) yes
N6 . C30 . 1.345(5) yes
N7 . C37 . 1.181(8) yes
N8 . C39 . 1.159(6) yes
N9 . C41 . 1.168(8) yes
N10 . C43 . 1.151(8) yes
C1 . C2 . 1.390(5) yes
C1 . H11 . 0.923 no
C2 . C3 . 1.368(6) yes
C2 . H21 . 0.921 no
C3 . C4 . 1.396(6) yes
C3 . H31 . 0.932 no
C4 . C5 . 1.377(5) yes
C4 . H41 . 0.921 no
C5 . C6 . 1.486(5) yes
C6 . C7 . 1.366(5) yes
C7 . C8 . 1.407(5) yes
C7 . H71 . 0.937 no
C8 . C9 . 1.403(5) yes
C8 . O1 . 1.324(4) yes
C9 . C10 . 1.375(5) yes
C9 . H91 . 0.938 no
C10 . C11 . 1.476(4) yes
C11 . C12 . 1.378(5) yes
C12 . C13 . 1.392(5) yes
C12 . H121 . 0.915 no
C13 . C14 . 1.362(6) yes
C13 . H131 . 0.939 no
C14 . C15 . 1.389(5) yes
C14 . H141 . 0.923 no
C15 . H151 . 0.933 no
C16 . C17 . 1.379(6) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.375(6) yes
C17 . H171 . 0.936 no
C18 . C19 . 1.386(6) yes
C18 . H181 . 0.920 no
C19 . C20 . 1.367(6) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.476(5) yes
C21 . C22 . 1.371(5) yes
C22 . C23 . 1.406(6) yes
C22 . H221 . 0.920 no
C23 . C24 . 1.394(6) yes
C23 . O2 . 1.332(5) yes
C24 . C25 . 1.358(5) yes
C24 . H241 . 0.928 no
C25 . C26 . 1.471(6) yes
C26 . C27 . 1.374(5) yes
C27 . C28 . 1.395(6) yes
C27 . H271 . 0.919 no
C28 . C29 . 1.369(6) yes
C28 . H281 . 0.929 no
C29 . C30 . 1.385(5) yes
C29 . H291 . 0.917 no
C30 . H301 . 0.937 no
C31 . C32 . 1.493(5) yes
C31 . O1 . 1.462(5) yes
C31 . H311 . 0.959 no
C31 . H312 . 0.961 no
C32 . C33 . 1.554(7) yes
C32 . H321 . 0.985 no
C32 . H322 . 0.975 no
C33 . H333 . 0.964 no
C33 . H332 . 0.972 no
C33 . H331 . 0.976 no
C34 . C35 . 1.501(8) yes
C34 . O2 . 1.457(7) yes
C34 . H341 . 0.971 no
C34 . H342 . 0.972 no
C35 . C36 . 1.395(13) yes
C35 . H351 . 1.014 no
C35 . H352 . 0.973 no
C36 . H363 . 0.978 no
C36 . H362 . 0.975 no
C36 . H361 . 0.980 no
C37 . C38 . 1.461(8) yes
C38 . H381 . 0.951 no
C38 . H382 . 0.952 no
C38 . H383 . 0.951 no
C39 . C40 . 1.468(6) yes
C40 . H403 . 0.959 no
C40 . H402 . 0.962 no
C40 . H401 . 0.963 no
C41 . C42 . 1.487(8) yes
C42 . H423 . 0.953 no
C42 . H422 . 0.956 no
C42 . H421 . 0.957 no
C43 . C44 . 1.477(9) yes
C44 . H441 . 0.959 no
C44 . H442 . 0.960 no
C44 . H443 . 0.960 no
P1 . F1 . 1.569(3) yes
P1 . F2 . 1.583(3) yes
P1 . F3 . 1.557(5) yes
P1 . F4 . 1.558(5) yes
P1 . F5 . 1.559(5) yes
P1 . F6 . 1.539(5) yes
P1 . F53 . 1.621(5) yes
P1 . F54 . 1.516(5) yes
P1 . F55 . 1.544(5) yes
P1 . F56 . 1.570(5) yes
P2 . F11 . 1.584(3) yes
P2 . F12 . 1.587(3) yes
P2 . F13 . 1.609(3) yes
P2 . F14 . 1.587(3) yes
P2 . F15 . 1.603(3) yes
P2 . F16 . 1.597(3) yes
P3 . F21 . 1.599(2) yes
P3 . F22 . 1.604(2) yes
P3 . F23 . 1.586(3) yes
P3 . F24 . 1.589(3) yes
P3 . F25 . 1.584(3) yes
P3 . F26 . 1.601(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.03(11) yes
N1 . Co1 . N3 . 164.35(12) yes
N2 . Co1 . N3 . 82.37(11) yes
N1 . Co1 . N4 . 92.53(12) yes
N2 . Co1 . N4 . 97.77(12) yes
N3 . Co1 . N4 . 90.78(12) yes
N1 . Co1 . N5 . 97.74(12) yes
N2 . Co1 . N5 . 179.71(12) yes
N3 . Co1 . N5 . 97.86(12) yes
N4 . Co1 . N5 . 82.41(12) yes
N1 . Co1 . N6 . 90.06(11) yes
N2 . Co1 . N6 . 97.65(13) yes
N3 . Co1 . N6 . 90.80(11) yes
N4 . Co1 . N6 . 164.58(12) yes
N5 . Co1 . N6 . 82.18(13) yes
Co1 . N1 . C1 . 126.7(2) yes
Co1 . N1 . C5 . 114.0(2) yes
C1 . N1 . C5 . 119.2(3) yes
Co1 . N2 . C6 . 119.6(2) yes
Co1 . N2 . C10 . 118.9(2) yes
C6 . N2 . C10 . 121.5(3) yes
Co1 . N3 . C11 . 114.1(2) yes
Co1 . N3 . C15 . 126.9(2) yes
C11 . N3 . C15 . 119.0(3) yes
Co1 . N4 . C16 . 127.6(3) yes
Co1 . N4 . C20 . 114.1(2) yes
C16 . N4 . C20 . 118.2(3) yes
Co1 . N5 . C21 . 119.3(2) yes
Co1 . N5 . C25 . 119.4(3) yes
C21 . N5 . C25 . 121.3(3) yes
Co1 . N6 . C26 . 114.1(2) yes
Co1 . N6 . C30 . 126.6(2) yes
C26 . N6 . C30 . 119.3(3) yes
N1 . C1 . C2 . 121.3(3) yes
N1 . C1 . H11 . 118.9 no
C2 . C1 . H11 . 119.8 no
C1 . C2 . C3 . 119.7(4) yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 120.2 no
C2 . C3 . C4 . 119.1(3) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 118.7(3) yes
C3 . C4 . H41 . 120.7 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . N1 . 122.0(3) yes
C4 . C5 . C6 . 124.2(3) yes
N1 . C5 . C6 . 113.8(3) yes
C5 . C6 . N2 . 110.4(3) yes
C5 . C6 . C7 . 128.4(3) yes
N2 . C6 . C7 . 121.2(3) yes
C6 . C7 . C8 . 118.4(3) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 120.5 no
C7 . C8 . C9 . 119.6(3) yes
C7 . C8 . O1 . 115.8(3) yes
C9 . C8 . O1 . 124.6(3) yes
C8 . C9 . C10 . 118.3(3) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . N2 . 120.9(3) yes
C9 . C10 . C11 . 127.5(3) yes
N2 . C10 . C11 . 111.6(3) yes
C10 . C11 . N3 . 113.0(3) yes
C10 . C11 . C12 . 125.2(3) yes
N3 . C11 . C12 . 121.8(3) yes
C11 . C12 . C13 . 118.2(3) yes
C11 . C12 . H121 . 121.0 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 120.1(3) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 119.4(3) yes
C13 . C14 . H141 . 121.6 no
C15 . C14 . H141 . 119.0 no
C14 . C15 . N3 . 121.6(3) yes
C14 . C15 . H151 . 119.7 no
N3 . C15 . H151 . 118.7 no
N4 . C16 . C17 . 122.3(4) yes
N4 . C16 . H161 . 117.3 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . C18 . 119.1(4) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 119.3(4) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 120.3 no
C18 . C19 . C20 . 119.4(4) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 119.6 no
N4 . C20 . C19 . 121.7(3) yes
N4 . C20 . C21 . 113.1(3) yes
C19 . C20 . C21 . 125.2(3) yes
C20 . C21 . N5 . 111.1(3) yes
C20 . C21 . C22 . 127.8(4) yes
N5 . C21 . C22 . 121.1(3) yes
C21 . C22 . C23 . 117.6(4) yes
C21 . C22 . H221 . 120.2 no
C23 . C22 . H221 . 122.2 no
C22 . C23 . C24 . 120.4(3) yes
C22 . C23 . O2 . 123.7(4) yes
C24 . C23 . O2 . 116.0(4) yes
C23 . C24 . C25 . 118.9(3) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 121.4 no
C24 . C25 . N5 . 120.7(4) yes
C24 . C25 . C26 . 128.4(3) yes
N5 . C25 . C26 . 110.9(3) yes
C25 . C26 . N6 . 113.3(3) yes
C25 . C26 . C27 . 125.6(3) yes
N6 . C26 . C27 . 121.2(4) yes
C26 . C27 . C28 . 119.1(4) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 121.4 no
C27 . C28 . C29 . 119.6(4) yes
C27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 120.1 no
C28 . C29 . C30 . 119.3(4) yes
C28 . C29 . H291 . 120.4 no
C30 . C29 . H291 . 120.3 no
C29 . C30 . N6 . 121.5(4) yes
C29 . C30 . H301 . 118.3 no
N6 . C30 . H301 . 120.2 no
C32 . C31 . O1 . 106.9(3) yes
C32 . C31 . H311 . 109.9 no
O1 . C31 . H311 . 111.0 no
C32 . C31 . H312 . 110.3 no
O1 . C31 . H312 . 110.0 no
H311 . C31 . H312 . 108.7 no
C31 . C32 . C33 . 110.1(4) yes
C31 . C32 . H321 . 109.0 no
C33 . C32 . H321 . 109.3 no
C31 . C32 . H322 . 108.6 no
C33 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 110.3 no
C32 . C33 . H333 . 111.3 no
C32 . C33 . H332 . 108.9 no
H333 . C33 . H332 . 108.2 no
C32 . C33 . H331 . 111.4 no
H333 . C33 . H331 . 109.6 no
H332 . C33 . H331 . 107.4 no
C35 . C34 . O2 . 105.3(5) yes
C35 . C34 . H341 . 110.0 no
O2 . C34 . H341 . 110.3 no
C35 . C34 . H342 . 109.7 no
O2 . C34 . H342 . 112.0 no
H341 . C34 . H342 . 109.4 no
C34 . C35 . C36 . 108.7(8) yes
C34 . C35 . H351 . 113.7 no
C36 . C35 . H351 . 105.3 no
C34 . C35 . H352 . 109.6 no
C36 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.7 no
C35 . C36 . H363 . 109.6 no
C35 . C36 . H362 . 109.5 no
H363 . C36 . H362 . 110.3 no
C35 . C36 . H361 . 108.4 no
H363 . C36 . H361 . 109.6 no
H362 . C36 . H361 . 109.4 no
N7 . C37 . C38 . 175.2(11) yes
C37 . C38 . H381 . 107.4 no
C37 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 110.4 no
C37 . C38 . H383 . 109.2 no
H381 . C38 . H383 . 110.3 no
H382 . C38 . H383 . 110.2 no
N8 . C39 . C40 . 177.6(6) yes
C39 . C40 . H403 . 108.3 no
C39 . C40 . H402 . 109.5 no
H403 . C40 . H402 . 109.9 no
C39 . C40 . H401 . 108.7 no
H403 . C40 . H401 . 109.9 no
H402 . C40 . H401 . 110.5 no
N9 . C41 . C42 . 177.1(12) yes
C41 . C42 . H423 . 108.1 no
C41 . C42 . H422 . 110.0 no
H423 . C42 . H422 . 110.0 no
C41 . C42 . H421 . 109.4 no
H423 . C42 . H421 . 109.7 no
H422 . C42 . H421 . 109.6 no
N10 . C43 . C44 . 171.8(13) yes
C43 . C44 . H441 . 108.5 no
C43 . C44 . H442 . 108.7 no
H441 . C44 . H442 . 110.3 no
C43 . C44 . H443 . 110.0 no
H441 . C44 . H443 . 109.6 no
H442 . C44 . H443 . 109.8 no
C31 . O1 . C8 . 119.7(3) yes
C34 . O2 . C23 . 118.3(4) yes
F1 . P1 . F2 . 178.6(2) yes
F1 . P1 . F3 . 88.4(3) yes
F2 . P1 . F3 . 92.0(3) yes
F1 . P1 . F4 . 91.5(3) yes
F2 . P1 . F4 . 88.2(3) yes
F3 . P1 . F4 . 177.8(5) yes
F1 . P1 . F5 . 91.3(3) yes
F2 . P1 . F5 . 90.1(3) yes
F3 . P1 . F5 . 88.5(4) yes
F4 . P1 . F5 . 89.3(4) yes
F1 . P1 . F6 . 87.1(3) yes
F2 . P1 . F6 . 91.5(3) yes
F3 . P1 . F6 . 90.6(4) yes
F4 . P1 . F6 . 91.6(4) yes
F5 . P1 . F6 . 178.2(4) yes
F1 . P1 . F53 . 97.1(3) yes
F2 . P1 . F53 . 82.0(3) yes
F1 . P1 . F54 . 87.9(4) yes
F2 . P1 . F54 . 93.0(4) yes
F1 . P1 . F55 . 91.7(3) yes
F2 . P1 . F55 . 89.4(3) yes
F1 . P1 . F56 . 90.2(3) yes
F2 . P1 . F56 . 88.6(3) yes
F53 . P1 . F54 . 174.9(4) yes
F53 . P1 . F55 . 88.2(3) yes
F54 . P1 . F55 . 92.8(4) yes
F53 . P1 . F56 . 86.9(4) yes
F54 . P1 . F56 . 92.0(4) yes
F55 . P1 . F56 . 174.9(4) yes
F11 . P2 . F12 . 179.7(2) yes
F11 . P2 . F13 . 89.84(18) yes
F12 . P2 . F13 . 90.44(19) yes
F11 . P2 . F14 . 90.31(18) yes
F12 . P2 . F14 . 89.4(2) yes
F13 . P2 . F14 . 179.76(17) yes
F11 . P2 . F15 . 90.51(16) yes
F12 . P2 . F15 . 89.67(15) yes
F13 . P2 . F15 . 89.05(16) yes
F14 . P2 . F15 . 90.77(15) yes
F11 . P2 . F16 . 89.81(15) yes
F12 . P2 . F16 . 90.02(14) yes
F13 . P2 . F16 . 88.90(17) yes
F14 . P2 . F16 . 91.29(17) yes
F15 . P2 . F16 . 177.92(17) yes
F21 . P3 . F22 . 179.57(17) yes
F21 . P3 . F23 . 90.53(16) yes
F22 . P3 . F23 . 89.18(15) yes
F21 . P3 . F24 . 89.74(16) yes
F22 . P3 . F24 . 90.55(16) yes
F23 . P3 . F24 . 178.76(17) yes
F21 . P3 . F25 . 89.90(14) yes
F22 . P3 . F25 . 90.41(15) yes
F23 . P3 . F25 . 90.63(18) yes
F24 . P3 . F25 . 90.58(18) yes
F21 . P3 . F26 . 90.07(13) yes
F22 . P3 . F26 . 89.62(13) yes
F23 . P3 . F26 . 89.66(17) yes
F24 . P3 . F26 . 89.13(16) yes
F25 . P3 . F26 . 179.70(18) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C36 . H363 . N8 2_566 152 0.98 2.54 3.432(8) yes

# Attachment 'kh175.cif'

data_kh175_173k
_database_code_depnum_ccdc_archive 'CCDC 765848'
#TrackingRef 'kh175.cif'

_audit_creation_date             08-01-07
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'kh175_173k_0ma in Pna2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   16.7813(7)
_cell_length_b                   12.3488(5)
_cell_length_c                   19.8304(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4109.4(3)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C32 H26 Co1 F18 N6 O2 P3
# Dc = 1.65 Fooo = 2128.00 Mu = 6.55 M = 1020.42
# Found Formula = C34 H29 Co1 F18 N7 O2 P3
# Dc = 1.72 FOOO = 2128.00 Mu = 6.60 M = 1061.47

_chemical_formula_sum            'C34 H29 Co1 F18 N7 O2 P3'
_chemical_formula_moiety         'C32 H26 Co N6 O2, C2 H3 N, 3(F6 P)'
_chemical_compound_source        ?
_chemical_formula_weight         1061.47

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30

_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.660

# Sheldrick geometric approximatio 0.88 0.95
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            53310
_reflns_number_total             13777
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections with Friedels Law is 51277
# Number of reflections without Friedels Law is 13777
# Theoretical number of reflections is about 7425

_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         32.515
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        30.889
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              0
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              -29
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.45
_refine_diff_density_max         1.51

_refine_ls_number_reflns         10175
_refine_ls_number_restraints     1212
_refine_ls_number_parameters     596

#_refine_ls_R_factor_ref 0.0442
_refine_ls_wR_factor_ref         0.0480
_refine_ls_goodness_of_fit_ref   1.1536

#_reflns_number_all 13755
_refine_ls_R_factor_all          0.0573
_refine_ls_wR_factor_all         0.0557

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                10175
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.0480

_refine_ls_shift/su_max          0.021234

_refine_ls_abs_structure_Flack   0.016(12)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.286 -0.291 -0.926E-01 -0.249
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.657749(17) 0.50492(3) 0.66519(4) 0.0175 1.0000 Uani . . . . . .
N1 N 0.62154(13) 0.36691(18) 0.70123(11) 0.0208 1.0000 Uani . . . . . .
N2 N 0.55378(13) 0.54575(17) 0.68462(11) 0.0193 1.0000 Uani . . . . . .
N3 N 0.66520(13) 0.65477(18) 0.63642(11) 0.0213 1.0000 Uani . . . . . .
N4 N 0.64271(13) 0.45516(18) 0.57312(12) 0.0215 1.0000 Uani . . . . . .
N5 N 0.76285(13) 0.46930(18) 0.64617(11) 0.0191 1.0000 Uani . . . . . .
N6 N 0.70189(13) 0.53889(18) 0.75349(11) 0.0205 1.0000 Uani . . . . . .
N7 N 0.4136(2) 0.8196(3) 0.5523(2) 0.0547 1.0000 Uani . U . . . .
C1 C 0.66516(18) 0.2770(2) 0.70910(16) 0.0283 1.0000 Uani . . . . . .
C2 C 0.6340(2) 0.1854(3) 0.74019(19) 0.0366 1.0000 Uani . . . . . .
C3 C 0.5561(2) 0.1876(3) 0.76325(19) 0.0380 1.0000 Uani . . . . . .
C4 C 0.51006(18) 0.2794(2) 0.75460(17) 0.0304 1.0000 Uani . . . . . .
C5 C 0.54484(16) 0.3685(2) 0.72390(13) 0.0229 1.0000 Uani . . . . . .
C6 C 0.50518(15) 0.4742(2) 0.71530(12) 0.0201 1.0000 Uani . . . . . .
C7 C 0.43011(16) 0.5046(2) 0.73688(13) 0.0244 1.0000 Uani . . . . . .
C8 C 0.40640(16) 0.6115(3) 0.72530(15) 0.0275 1.0000 Uani . . . . . .
C9 C 0.45710(17) 0.6844(2) 0.69240(16) 0.0283 1.0000 Uani . . . . . .
C10 C 0.53171(15) 0.6485(2) 0.67332(13) 0.0213 1.0000 Uani . . . . . .
C11 C 0.59708(16) 0.7122(2) 0.64370(14) 0.0221 1.0000 Uani . . . . . .
C12 C 0.59230(19) 0.8210(2) 0.62657(17) 0.0300 1.0000 Uani . . . . . .
C13 C 0.6587(2) 0.8707(2) 0.60085(18) 0.0338 1.0000 Uani . . . . . .
C14 C 0.72856(19) 0.8143(2) 0.59377(17) 0.0315 1.0000 Uani . . . . . .
C15 C 0.72998(17) 0.7048(2) 0.61163(15) 0.0251 1.0000 Uani . . . . . .
C16 C 0.57292(17) 0.4437(2) 0.54110(14) 0.0262 1.0000 Uani . . . . . .
C17 C 0.5687(2) 0.3984(3) 0.47717(15) 0.0330 1.0000 Uani . . . . . .
C18 C 0.6377(2) 0.3671(3) 0.44498(15) 0.0337 1.0000 Uani . . . . . .
C19 C 0.71008(18) 0.3825(3) 0.47708(14) 0.0279 1.0000 Uani . . . . . .
C20 C 0.71158(15) 0.4256(2) 0.54110(13) 0.0216 1.0000 Uani . . . . . .
C21 C 0.78279(15) 0.4378(2) 0.58371(13) 0.0203 1.0000 Uani . . . . . .
C22 C 0.86125(16) 0.4198(2) 0.56592(13) 0.0239 1.0000 Uani . . . . . .
C23 C 0.91975(16) 0.4337(2) 0.61625(15) 0.0255 1.0000 Uani . . . . . .
C24 C 0.89751(17) 0.4666(2) 0.68150(14) 0.0262 1.0000 Uani . . . . . .
C25 C 0.81786(15) 0.4840(2) 0.69498(13) 0.0212 1.0000 Uani . . . . . .
C26 C 0.78170(15) 0.5195(2) 0.75826(13) 0.0228 1.0000 Uani . . . . . .
C27 C 0.82206(18) 0.5312(3) 0.81861(14) 0.0322 1.0000 Uani . . . . . .
C28 C 0.7798(2) 0.5654(3) 0.87508(16) 0.0388 1.0000 Uani . . . . . .
C29 C 0.6994(2) 0.5867(3) 0.86971(15) 0.0363 1.0000 Uani . . . . . .
C30 C 0.66202(17) 0.5718(2) 0.80824(14) 0.0253 1.0000 Uani . . . . . .
C31 C 0.2790(2) 0.5832(4) 0.7766(2) 0.0451 1.0000 Uani . . . . . .
C32 C 1.0243(2) 0.3836(5) 0.5424(2) 0.0540 1.0000 Uani . . . . . .
C33 C 0.4168(2) 0.7759(5) 0.5033(2) 0.0668 1.0000 Uani D U . . . .
C34 C 0.4251(12) 0.771(2) 0.4308(5) 0.1023 0.4000 Uani D U . . . .
C44 C 0.4170(6) 0.6924(9) 0.4485(4) 0.0764 0.6000 Uani D U . . . .
O1 O 0.33645(14) 0.6529(2) 0.74386(15) 0.0401 1.0000 Uani . . . . . .
O2 O 0.99722(13) 0.4194(2) 0.60749(12) 0.0355 1.0000 Uani . . . . . .
P1 P 0.32649(5) 0.39051(6) 0.57789(5) 0.0283 1.0000 Uani D U . . . .
P2 P 0.45135(6) 0.14197(9) 0.34389(5) 0.0401 1.0000 Uani D U . . . .
P3 P 0.67013(9) 0.71302(11) 0.39425(9) 0.0686 1.0000 Uani D U . . . .
F1 F 0.26236(19) 0.2958(2) 0.57805(18) 0.0708 1.0000 Uani D U . . . .
F2 F 0.38972(15) 0.4871(2) 0.58007(18) 0.0638 1.0000 Uani D U . . . .
F3 F 0.27275(15) 0.45768(19) 0.52693(11) 0.0483 1.0000 Uani D U . . . .
F4 F 0.3807(2) 0.3241(2) 0.62897(14) 0.0711 1.0000 Uani D U . . . .
F5 F 0.28201(16) 0.44628(19) 0.63970(11) 0.0500 1.0000 Uani D U . . . .
F6 F 0.37081(18) 0.3337(2) 0.51735(12) 0.0647 1.0000 Uani D U . . . .
F11 F 0.3953(3) 0.0388(3) 0.3366(2) 0.1064 1.0000 Uani D U . . . .
F12 F 0.5027(2) 0.2496(4) 0.34802(19) 0.1078 1.0000 Uani D U . . . .
F13 F 0.40313(19) 0.1780(3) 0.40810(14) 0.0735 1.0000 Uani D U . . . .
F14 F 0.5005(2) 0.1072(3) 0.27912(13) 0.0886 1.0000 Uani D U . . . .
F15 F 0.39208(15) 0.2066(2) 0.29663(13) 0.0515 1.0000 Uani D U . . . .
F16 F 0.5112(2) 0.0784(4) 0.38972(15) 0.1202 1.0000 Uani D U . . . .
F21 F 0.6445(4) 0.6950(5) 0.4697(2) 0.1563 1.0000 Uani D U . . . .
F22 F 0.6893(3) 0.7214(4) 0.3154(2) 0.1288 1.0000 Uani D U . . . .
F23 F 0.6077(2) 0.6199(3) 0.37528(16) 0.0754 1.0000 Uani D U . . . .
F24 F 0.7286(3) 0.8034(3) 0.4142(3) 0.1479 1.0000 Uani D U . . . .
F25 F 0.6017(2) 0.7986(3) 0.3815(3) 0.1183 1.0000 Uani D U . . . .
F26 F 0.7379(3) 0.6254(4) 0.4007(3) 0.1450 1.0000 Uani D U . . . .
H11 H 0.7185 0.2756 0.6947 0.0335 1.0000 Uiso R . . . . .
H21 H 0.6669 0.1243 0.7440 0.0450 1.0000 Uiso R . . . . .
H31 H 0.5343 0.1274 0.7838 0.0452 1.0000 Uiso R . . . . .
H41 H 0.4579 0.2795 0.7684 0.0369 1.0000 Uiso R . . . . .
H71 H 0.3970 0.4550 0.7585 0.0298 1.0000 Uiso R . . . . .
H91 H 0.4405 0.7558 0.6854 0.0357 1.0000 Uiso R . . . . .
H121 H 0.5445 0.8586 0.6331 0.0384 1.0000 Uiso R . . . . .
H131 H 0.6555 0.9430 0.5874 0.0418 1.0000 Uiso R . . . . .
H141 H 0.7735 0.8458 0.5768 0.0393 1.0000 Uiso R . . . . .
H151 H 0.7767 0.6662 0.6056 0.0297 1.0000 Uiso R . . . . .
H161 H 0.5260 0.4671 0.5609 0.0310 1.0000 Uiso R . . . . .
H171 H 0.5196 0.3883 0.4567 0.0400 1.0000 Uiso R . . . . .
H181 H 0.6344 0.3379 0.4024 0.0403 1.0000 Uiso R . . . . .
H191 H 0.7576 0.3621 0.4570 0.0332 1.0000 Uiso R . . . . .
H221 H 0.8736 0.3989 0.5217 0.0298 1.0000 Uiso R . . . . .
H241 H 0.9366 0.4770 0.7171 0.0313 1.0000 Uiso R . . . . .
H271 H 0.8774 0.5159 0.8200 0.0390 1.0000 Uiso R . . . . .
H281 H 0.8061 0.5747 0.9184 0.0464 1.0000 Uiso R . . . . .
H291 H 0.6704 0.6094 0.9083 0.0430 1.0000 Uiso R . . . . .
H301 H 0.6074 0.5844 0.8021 0.0317 1.0000 Uiso R . . . . .
H311 H 0.2381 0.6319 0.7924 0.0692 1.0000 Uiso R . . . . .
H312 H 0.3040 0.5427 0.8120 0.0701 1.0000 Uiso R . . . . .
H313 H 0.2574 0.5367 0.7411 0.0701 1.0000 Uiso R . . . . .
H321 H 1.0808 0.3712 0.5439 0.0789 1.0000 Uiso R . . . . .
H322 H 1.0140 0.4408 0.5085 0.0788 1.0000 Uiso R . . . . .
H323 H 0.9977 0.3167 0.5281 0.0783 1.0000 Uiso R . . . . .
H341 H 0.4199 0.6963 0.4182 0.1154 0.4000 Uiso R . . . . .
H342 H 0.4769 0.7968 0.4182 0.1154 0.4000 Uiso R . . . . .
H343 H 0.3851 0.8129 0.4080 0.1154 0.4000 Uiso R . . . . .
H441 H 0.4268 0.7247 0.4052 0.0986 0.6000 Uiso R . . . . .
H442 H 0.4580 0.6405 0.4582 0.0986 0.6000 Uiso R . . . . .
H443 H 0.3662 0.6568 0.4480 0.0986 0.6000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01633(10) 0.01922(12) 0.01682(11) -0.00002(13) 0.00064(12) -0.00051(11)
N1 0.0207(10) 0.0222(10) 0.0195(9) -0.0003(7) -0.0006(7) 0.0006(7)
N2 0.0177(9) 0.0206(9) 0.0196(8) 0.0014(7) 0.0002(7) -0.0002(7)
N3 0.0223(10) 0.0212(9) 0.0205(9) 0.0002(8) 0.0004(8) -0.0038(8)
N4 0.0212(9) 0.0225(9) 0.0208(9) 0.0010(8) -0.0005(8) -0.0036(7)
N5 0.0174(9) 0.0202(9) 0.0196(8) -0.0027(7) 0.0008(7) -0.0013(7)
N6 0.0208(9) 0.0225(9) 0.0181(9) -0.0024(8) 0.0002(7) 0.0011(8)
N7 0.0462(19) 0.060(2) 0.058(2) 0.0001(17) -0.0013(16) 0.0061(16)
C1 0.0266(13) 0.0221(12) 0.0361(14) 0.0016(10) -0.0002(11) 0.0039(10)
C2 0.0378(16) 0.0242(13) 0.0477(18) 0.0078(12) 0.0010(14) 0.0037(12)
C3 0.0389(17) 0.0291(14) 0.0460(18) 0.0123(13) -0.0013(14) -0.0086(13)
C4 0.0256(13) 0.0288(13) 0.0367(14) 0.0069(11) 0.0030(11) -0.0061(10)
C5 0.0236(11) 0.0235(11) 0.0216(10) 0.0024(9) -0.0005(9) -0.0013(9)
C6 0.0189(10) 0.0228(11) 0.0185(10) 0.0006(8) -0.0007(8) 0.0001(8)
C7 0.0205(10) 0.0295(12) 0.0232(11) -0.0003(10) 0.0026(8) -0.0023(10)
C8 0.0182(11) 0.0350(14) 0.0293(12) -0.0036(11) 0.0017(9) 0.0024(10)
C9 0.0241(12) 0.0255(12) 0.0354(14) 0.0015(10) 0.0006(11) 0.0033(10)
C10 0.0189(10) 0.0235(10) 0.0217(11) 0.0000(9) -0.0015(8) 0.0009(8)
C11 0.0197(10) 0.0212(11) 0.0255(11) 0.0016(9) -0.0017(8) -0.0015(8)
C12 0.0301(14) 0.0209(12) 0.0390(15) 0.0040(11) -0.0040(12) 0.0005(10)
C13 0.0349(15) 0.0221(12) 0.0443(16) 0.0075(11) -0.0022(12) -0.0048(11)
C14 0.0283(13) 0.0262(13) 0.0401(16) 0.0058(11) 0.0023(11) -0.0083(10)
C15 0.0224(11) 0.0226(12) 0.0301(13) 0.0017(9) 0.0039(9) -0.0046(9)
C16 0.0217(11) 0.0312(13) 0.0257(12) -0.0016(10) -0.0024(9) -0.0037(10)
C17 0.0328(15) 0.0416(16) 0.0245(12) -0.0011(11) -0.0078(10) -0.0076(12)
C18 0.0367(15) 0.0433(17) 0.0210(12) -0.0027(11) -0.0049(11) -0.0075(13)
C19 0.0281(13) 0.0347(14) 0.0208(11) -0.0073(10) 0.0010(10) -0.0033(11)
C20 0.0223(11) 0.0217(10) 0.0208(10) 0.0001(9) 0.0014(9) -0.0019(9)
C21 0.0204(10) 0.0195(10) 0.0209(10) -0.0024(8) 0.0014(9) -0.0019(8)
C22 0.0207(11) 0.0279(12) 0.0231(11) -0.0074(9) 0.0026(8) -0.0025(9)
C23 0.0184(11) 0.0295(13) 0.0286(12) -0.0084(10) 0.0046(9) -0.0019(9)
C24 0.0206(11) 0.0322(12) 0.0257(12) -0.0056(9) 0.0000(8) -0.0005(10)
C25 0.0189(10) 0.0238(11) 0.0209(10) -0.0017(9) -0.0002(8) -0.0010(8)
C26 0.0193(11) 0.0286(12) 0.0204(10) -0.0045(9) 0.0008(8) -0.0003(9)
C27 0.0240(12) 0.0519(18) 0.0206(11) -0.0052(11) -0.0033(9) -0.0001(12)
C28 0.0330(15) 0.063(2) 0.0202(12) -0.0095(13) -0.0030(11) 0.0033(15)
C29 0.0364(16) 0.0515(19) 0.0210(12) -0.0057(12) 0.0031(11) 0.0042(14)
C30 0.0244(12) 0.0306(12) 0.0207(11) -0.0038(9) 0.0015(9) 0.0059(10)
C31 0.0246(14) 0.065(2) 0.0462(19) -0.0153(17) 0.0110(13) -0.0056(14)
C32 0.0258(15) 0.089(3) 0.047(2) -0.032(2) 0.0107(14) 0.0006(18)
C33 0.0320(18) 0.129(4) 0.040(2) -0.002(2) 0.0007(16) 0.003(2)
C34 0.096(6) 0.173(9) 0.038(5) -0.018(7) 0.016(6) -0.005(8)
C44 0.050(4) 0.132(7) 0.047(4) -0.022(4) 0.005(3) -0.012(5)
O1 0.0212(10) 0.0434(13) 0.0558(15) -0.0038(11) 0.0088(9) 0.0066(9)
O2 0.0180(9) 0.0520(14) 0.0365(11) -0.0142(10) 0.0041(8) 0.0003(9)
P1 0.0339(4) 0.0263(3) 0.0246(3) -0.0029(3) -0.0052(3) 0.0090(3)
P2 0.0378(4) 0.0540(5) 0.0286(4) -0.0054(4) 0.0037(3) 0.0159(4)
P3 0.0641(8) 0.0563(7) 0.0855(10) -0.0143(7) -0.0351(7) 0.0045(6)
F1 0.0809(19) 0.0406(13) 0.091(2) -0.0105(14) 0.0011(17) -0.0196(13)
F2 0.0445(13) 0.0582(15) 0.089(2) -0.0025(15) 0.0004(14) -0.0082(11)
F3 0.0607(14) 0.0525(12) 0.0317(10) -0.0057(9) -0.0143(9) 0.0320(11)
F4 0.103(2) 0.0572(15) 0.0528(14) -0.0102(12) -0.0393(15) 0.0438(15)
F5 0.0657(14) 0.0513(13) 0.0331(10) -0.0089(9) 0.0030(10) 0.0180(11)
F6 0.0802(17) 0.0759(18) 0.0380(12) -0.0092(12) 0.0051(12) 0.0506(15)
F11 0.137(3) 0.0420(15) 0.140(3) 0.0076(19) 0.003(3) -0.0080(19)
F12 0.083(2) 0.157(3) 0.083(2) -0.037(2) 0.0020(18) -0.076(2)
F13 0.0773(19) 0.093(2) 0.0502(15) 0.0057(14) 0.0338(14) 0.0338(17)
F14 0.105(2) 0.125(3) 0.0351(12) -0.0024(14) 0.0140(14) 0.075(2)
F15 0.0493(13) 0.0508(13) 0.0545(14) 0.0039(11) -0.0011(11) 0.0110(11)
F16 0.089(2) 0.227(4) 0.0454(15) 0.032(2) 0.0156(15) 0.102(3)
F21 0.217(4) 0.173(4) 0.079(3) -0.036(3) -0.050(3) -0.035(4)
F22 0.088(3) 0.146(4) 0.152(4) 0.036(3) 0.029(3) -0.011(3)
F23 0.089(2) 0.0710(18) 0.0662(18) -0.0073(15) -0.0188(16) -0.0154(16)
F24 0.116(3) 0.080(2) 0.247(5) 0.001(3) -0.107(3) -0.026(2)
F25 0.086(2) 0.073(2) 0.196(4) -0.040(2) -0.055(3) 0.023(2)
F26 0.102(3) 0.093(3) 0.240(5) 0.012(3) -0.072(3) 0.022(2)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2382(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.945(2) yes
Co1 . N2 . 1.857(2) yes
Co1 . N3 . 1.941(2) yes
Co1 . N4 . 1.943(2) yes
Co1 . N5 . 1.856(2) yes
Co1 . N6 . 1.947(2) yes
N1 . C1 . 1.339(3) yes
N1 . C5 . 1.363(3) yes
N2 . C6 . 1.347(3) yes
N2 . C10 . 1.341(3) yes
N3 . C11 . 1.353(3) yes
N3 . C15 . 1.344(3) yes
N4 . C16 . 1.340(3) yes
N4 . C20 . 1.368(3) yes
N5 . C21 . 1.341(3) yes
N5 . C25 . 1.350(3) yes
N6 . C26 . 1.364(3) yes
N6 . C30 . 1.338(3) yes
N7 . C33 . 1.114(6) yes
C1 . C2 . 1.391(4) yes
C1 . H11 . 0.940 no
C2 . C3 . 1.385(5) yes
C2 . H21 . 0.938 no
C3 . C4 . 1.383(5) yes
C3 . H31 . 0.923 no
C4 . C5 . 1.386(4) yes
C4 . H41 . 0.917 no
C5 . C6 . 1.476(4) yes
C6 . C7 . 1.382(4) yes
C7 . C8 . 1.397(4) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.401(4) yes
C8 . O1 . 1.332(3) yes
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.935 no
C10 . C11 . 1.472(4) yes
C11 . C12 . 1.387(4) yes
C12 . C13 . 1.371(4) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.371(5) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.397(4) yes
C14 . H141 . 0.913 no
C15 . H151 . 0.925 no
C16 . C17 . 1.388(4) yes
C16 . H161 . 0.925 no
C17 . C18 . 1.378(5) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.384(4) yes
C18 . H181 . 0.920 no
C19 . C20 . 1.377(4) yes
C19 . H191 . 0.926 no
C20 . C21 . 1.471(4) yes
C21 . C22 . 1.381(3) yes
C22 . C23 . 1.410(4) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.407(4) yes
C23 . O2 . 1.323(3) yes
C24 . C25 . 1.380(4) yes
C24 . H241 . 0.973 no
C25 . C26 . 1.461(3) yes
C26 . C27 . 1.382(4) yes
C27 . C28 . 1.391(4) yes
C27 . H271 . 0.948 no
C28 . C29 . 1.379(5) yes
C28 . H281 . 0.973 no
C29 . C30 . 1.383(4) yes
C29 . H291 . 0.950 no
C30 . H301 . 0.937 no
C31 . O1 . 1.446(5) yes
C31 . H311 . 0.965 no
C31 . H312 . 0.959 no
C31 . H313 . 0.978 no
C32 . O2 . 1.439(4) yes
C32 . H321 . 0.961 no
C32 . H322 . 0.989 no
C32 . H323 . 0.982 no
C33 . C34 . 1.445(9) yes
C33 . C44 . 1.497(8) yes
C34 . H341 . 0.960 no
C34 . H342 . 0.960 no
C34 . H343 . 0.960 no
C44 . H441 . 0.960 no
C44 . H442 . 0.960 no
C44 . H443 . 0.960 no
P1 . F1 . 1.589(3) yes
P1 . F2 . 1.597(3) yes
P1 . F3 . 1.588(2) yes
P1 . F4 . 1.589(2) yes
P1 . F5 . 1.592(2) yes
P1 . F6 . 1.577(2) yes
P2 . F11 . 1.590(3) yes
P2 . F12 . 1.585(3) yes
P2 . F13 . 1.573(2) yes
P2 . F14 . 1.586(3) yes
P2 . F15 . 1.583(2) yes
P2 . F16 . 1.566(3) yes
P3 . F21 . 1.572(5) yes
P3 . F22 . 1.600(5) yes
P3 . F23 . 1.601(3) yes
P3 . F24 . 1.538(3) yes
P3 . F25 . 1.581(4) yes
P3 . F26 . 1.575(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.42(9) yes
N1 . Co1 . N3 . 164.48(10) yes
N2 . Co1 . N3 . 82.10(9) yes
N1 . Co1 . N4 . 91.58(9) yes
N2 . Co1 . N4 . 99.14(9) yes
N3 . Co1 . N4 . 91.93(9) yes
N1 . Co1 . N5 . 99.43(10) yes
N2 . Co1 . N5 . 177.91(10) yes
N3 . Co1 . N5 . 96.03(10) yes
N4 . Co1 . N5 . 81.81(9) yes
N1 . Co1 . N6 . 88.69(9) yes
N2 . Co1 . N6 . 96.45(9) yes
N3 . Co1 . N6 . 91.98(9) yes
N4 . Co1 . N6 . 164.31(9) yes
N5 . Co1 . N6 . 82.66(9) yes
Co1 . N1 . C1 . 126.8(2) yes
Co1 . N1 . C5 . 113.80(18) yes
C1 . N1 . C5 . 119.3(2) yes
Co1 . N2 . C6 . 118.98(17) yes
Co1 . N2 . C10 . 118.81(17) yes
C6 . N2 . C10 . 121.9(2) yes
Co1 . N3 . C11 . 114.47(17) yes
Co1 . N3 . C15 . 126.74(19) yes
C11 . N3 . C15 . 118.8(2) yes
Co1 . N4 . C16 . 126.33(19) yes
Co1 . N4 . C20 . 114.25(17) yes
C16 . N4 . C20 . 119.4(2) yes
Co1 . N5 . C21 . 119.57(17) yes
Co1 . N5 . C25 . 118.18(17) yes
C21 . N5 . C25 . 122.1(2) yes
Co1 . N6 . C26 . 113.47(17) yes
Co1 . N6 . C30 . 127.21(19) yes
C26 . N6 . C30 . 119.2(2) yes
N1 . C1 . C2 . 121.4(3) yes
N1 . C1 . H11 . 120.0 no
C2 . C1 . H11 . 118.6 no
C1 . C2 . C3 . 119.0(3) yes
C1 . C2 . H21 . 118.0 no
C3 . C2 . H21 . 123.0 no
C2 . C3 . C4 . 120.2(3) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 118.0(3) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 122.1 no
C4 . C5 . N1 . 122.1(3) yes
C4 . C5 . C6 . 124.3(3) yes
N1 . C5 . C6 . 113.6(2) yes
C5 . C6 . N2 . 111.1(2) yes
C5 . C6 . C7 . 128.0(2) yes
N2 . C6 . C7 . 120.9(2) yes
C6 . C7 . C8 . 117.7(3) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 121.8 no
C7 . C8 . C9 . 120.7(3) yes
C7 . C8 . O1 . 124.6(3) yes
C9 . C8 . O1 . 114.7(3) yes
C8 . C9 . C10 . 118.2(3) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 122.1 no
C9 . C10 . N2 . 120.5(2) yes
C9 . C10 . C11 . 127.8(2) yes
N2 . C10 . C11 . 111.5(2) yes
C10 . C11 . N3 . 113.1(2) yes
C10 . C11 . C12 . 124.9(3) yes
N3 . C11 . C12 . 122.0(3) yes
C11 . C12 . C13 . 118.5(3) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 121.8 no
C12 . C13 . C14 . 120.4(3) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 118.7(3) yes
C13 . C14 . H141 . 121.8 no
C15 . C14 . H141 . 119.5 no
C14 . C15 . N3 . 121.6(3) yes
C14 . C15 . H151 . 118.7 no
N3 . C15 . H151 . 119.7 no
N4 . C16 . C17 . 121.3(3) yes
N4 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 118.1 no
C16 . C17 . C18 . 119.6(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . C19 . 119.1(3) yes
C17 . C18 . H181 . 118.9 no
C19 . C18 . H181 . 122.0 no
C18 . C19 . C20 . 119.6(3) yes
C18 . C19 . H191 . 121.4 no
C20 . C19 . H191 . 119.0 no
C19 . C20 . N4 . 121.0(3) yes
C19 . C20 . C21 . 125.7(2) yes
N4 . C20 . C21 . 113.1(2) yes
C20 . C21 . N5 . 111.0(2) yes
C20 . C21 . C22 . 127.7(2) yes
N5 . C21 . C22 . 121.4(2) yes
C21 . C22 . C23 . 117.6(2) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 122.8 no
C22 . C23 . C24 . 120.1(2) yes
C22 . C23 . O2 . 125.1(2) yes
C24 . C23 . O2 . 114.8(3) yes
C23 . C24 . C25 . 118.7(2) yes
C23 . C24 . H241 . 121.8 no
C25 . C24 . H241 . 119.5 no
C24 . C25 . N5 . 120.2(2) yes
C24 . C25 . C26 . 128.0(2) yes
N5 . C25 . C26 . 111.9(2) yes
C25 . C26 . N6 . 113.6(2) yes
C25 . C26 . C27 . 124.8(2) yes
N6 . C26 . C27 . 121.5(2) yes
C26 . C27 . C28 . 118.6(3) yes
C26 . C27 . H271 . 119.0 no
C28 . C27 . H271 . 122.4 no
C27 . C28 . C29 . 119.6(3) yes
C27 . C28 . H281 . 121.0 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 119.1(3) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 121.2 no
C29 . C30 . N6 . 121.9(3) yes
C29 . C30 . H301 . 122.4 no
N6 . C30 . H301 . 115.7 no
O1 . C31 . H311 . 104.5 no
O1 . C31 . H312 . 110.3 no
H311 . C31 . H312 . 113.5 no
O1 . C31 . H313 . 105.9 no
H311 . C31 . H313 . 109.7 no
H312 . C31 . H313 . 112.4 no
O2 . C32 . H321 . 109.4 no
O2 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 108.0 no
O2 . C32 . H323 . 111.9 no
H321 . C32 . H323 . 108.9 no
H322 . C32 . H323 . 109.1 no
N7 . C33 . C34 . 153.2(12) yes
N7 . C33 . C44 . 165.4(8) yes
C33 . C34 . H341 . 106.8 no
C33 . C34 . H342 . 109.4 no
C44 . C34 . H342 . 121.0 no
H341 . C34 . H342 . 109.5 no
C33 . C34 . H343 . 112.2 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C33 . C44 . H441 . 111.3 no
C33 . C44 . H442 . 108.4 no
H441 . C44 . H442 . 109.5 no
C33 . C44 . H443 . 108.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C31 . O1 . C8 . 118.9(3) yes
C32 . O2 . C23 . 118.0(3) yes
F1 . P1 . F2 . 178.08(18) yes
F1 . P1 . F3 . 90.06(16) yes
F2 . P1 . F3 . 90.26(15) yes
F1 . P1 . F4 . 90.36(18) yes
F2 . P1 . F4 . 89.32(17) yes
F3 . P1 . F4 . 179.57(17) yes
F1 . P1 . F5 . 89.96(16) yes
F2 . P1 . F5 . 88.15(15) yes
F3 . P1 . F5 . 89.87(12) yes
F4 . P1 . F5 . 90.04(14) yes
F1 . P1 . F6 . 89.62(17) yes
F2 . P1 . F6 . 92.27(17) yes
F3 . P1 . F6 . 90.91(13) yes
F4 . P1 . F6 . 89.18(14) yes
F5 . P1 . F6 . 179.11(14) yes
F11 . P2 . F12 . 175.9(2) yes
F11 . P2 . F13 . 89.8(2) yes
F12 . P2 . F13 . 90.05(19) yes
F11 . P2 . F14 . 90.9(2) yes
F12 . P2 . F14 . 89.2(2) yes
F13 . P2 . F14 . 179.3(2) yes
F11 . P2 . F15 . 88.79(19) yes
F12 . P2 . F15 . 87.1(2) yes
F13 . P2 . F15 . 90.77(15) yes
F14 . P2 . F15 . 89.08(15) yes
F11 . P2 . F16 . 91.7(2) yes
F12 . P2 . F16 . 92.4(3) yes
F13 . P2 . F16 . 90.12(16) yes
F14 . P2 . F16 . 90.02(16) yes
F15 . P2 . F16 . 178.97(17) yes
F21 . P3 . F22 . 173.7(3) yes
F21 . P3 . F23 . 86.7(2) yes
F22 . P3 . F23 . 87.0(2) yes
F21 . P3 . F24 . 91.9(3) yes
F22 . P3 . F24 . 94.4(3) yes
F23 . P3 . F24 . 178.4(3) yes
F21 . P3 . F25 . 92.7(3) yes
F22 . P3 . F25 . 86.9(3) yes
F23 . P3 . F25 . 88.1(2) yes
F24 . P3 . F25 . 91.1(2) yes
F21 . P3 . F26 . 91.3(3) yes
F22 . P3 . F26 . 88.8(3) yes
F23 . P3 . F26 . 89.9(2) yes
F24 . P3 . F26 . 91.0(2) yes
F25 . P3 . F26 . 175.4(3) yes

# Attachment 'kh183.cif'

data_shelxs_kh183
_database_code_depnum_ccdc_archive 'CCDC 765849'
#TrackingRef 'kh183.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl2 Co N6, 2(F6 P)'
_chemical_formula_sum            'C30 H20 Cl2 Co F12 N6 P2'
_chemical_formula_weight         884.29

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'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P-42(1)c
_symmetry_space_group_name_Hall  P-42n

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

_cell_length_a                   8.9400(13)
_cell_length_b                   8.9400(13)
_cell_length_c                   20.236(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1617.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13275
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1822
_reflns_number_gt                1766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.8370P] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         1822
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.01699(14) Uani 1 4 d S . .
N2 N 0.5000 0.5000 -0.09426(12) 0.0177(4) Uani 1 2 d S . .
C3 C 0.4427(2) 0.3824(2) -0.12767(10) 0.0188(4) Uani 1 1 d . . .
C4 C 0.4380(2) 0.3804(2) -0.19628(11) 0.0221(4) Uani 1 1 d . . .
C5 C 0.5000 0.5000 -0.22937(13) 0.0218(5) Uani 1 2 d S . .
Cl6 Cl 0.5000 0.5000 -0.31471(3) 0.03379(19) Uani 1 2 d S . .
H7 H 0.3949 0.3017 -0.2191 0.047(9) Uiso 1 1 d . . .
C8 C 0.3907(2) 0.2607(2) -0.08405(11) 0.0189(4) Uani 1 1 d . . .
N9 N 0.40654(19) 0.28904(18) -0.01873(9) 0.0192(3) Uani 1 1 d . . .
C10 C 0.3652(2) 0.1839(3) 0.02457(11) 0.0248(4) Uani 1 1 d . . .
C11 C 0.3049(3) 0.0478(3) 0.00461(13) 0.0300(5) Uani 1 1 d . . .
C12 C 0.2889(3) 0.0201(2) -0.06248(13) 0.0315(5) Uani 1 1 d . . .
C13 C 0.3320(3) 0.1279(3) -0.10748(12) 0.0257(5) Uani 1 1 d . . .
H14 H 0.3210 0.1116 -0.1525 0.019(6) Uiso 1 1 d . . .
H15 H 0.2488 -0.0701 -0.0768 0.038(8) Uiso 1 1 d . . .
H16 H 0.2768 -0.0234 0.0354 0.050(9) Uiso 1 1 d . . .
H17 H 0.3768 0.2021 0.0694 0.019(6) Uiso 1 1 d . . .
P18 P 1.0000 0.5000 -0.19845(4) 0.02423(17) Uani 1 2 d S . .
F19 F 1.0829(2) 0.4048(2) -0.25418(9) 0.0452(4) Uani 1 1 d . . .
F20 F 0.91717(18) 0.59582(18) -0.14256(9) 0.0393(4) Uani 1 1 d . . .
F21 F 0.86359(16) 0.38365(17) -0.19806(9) 0.0372(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01440(16) 0.01440(16) 0.0222(3) 0.000 0.000 0.000
N2 0.0155(9) 0.0147(10) 0.0230(11) 0.000 0.000 -0.0018(14)
C3 0.0164(8) 0.0144(9) 0.0258(10) -0.0027(8) 0.0004(8) 0.0014(7)
C4 0.0205(9) 0.0198(9) 0.0260(10) -0.0025(9) -0.0018(9) 0.0018(7)
C5 0.0203(12) 0.0272(14) 0.0178(12) 0.000 0.000 0.0038(18)
Cl6 0.0437(4) 0.0385(4) 0.0192(3) 0.000 0.000 0.0001(6)
C8 0.0143(8) 0.0165(9) 0.0259(10) 0.0002(7) -0.0017(8) 0.0003(7)
N9 0.0141(7) 0.0184(8) 0.0253(9) -0.0014(6) -0.0017(7) 0.0020(6)
C10 0.0192(9) 0.0298(11) 0.0253(10) 0.0071(9) -0.0012(8) 0.0022(8)
C11 0.0227(10) 0.0272(10) 0.0402(13) 0.0127(10) -0.0015(10) -0.0030(8)
C12 0.0296(11) 0.0178(10) 0.0469(14) 0.0023(10) -0.0030(10) -0.0055(8)
C13 0.0280(11) 0.0202(10) 0.0290(11) -0.0025(9) -0.0035(9) -0.0036(9)
P18 0.0240(3) 0.0240(3) 0.0247(3) 0.000 0.000 -0.0034(3)
F19 0.0404(9) 0.0514(10) 0.0438(9) -0.0159(8) 0.0143(7) -0.0073(8)
F20 0.0399(8) 0.0334(8) 0.0447(9) -0.0140(7) 0.0022(7) 0.0045(7)
F21 0.0296(7) 0.0325(8) 0.0493(9) -0.0104(7) 0.0097(7) -0.0103(6)

_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 1.907(2) 2_565 ?
Co1 N2 1.907(2) . ?
Co1 N9 2.0973(17) . ?
Co1 N9 2.0973(17) 4_655 ?
Co1 N9 2.0973(17) 3_665 ?
Co1 N9 2.0973(17) 2_565 ?
N2 C3 1.351(2) . ?
N2 C3 1.351(2) 3_665 ?
C3 C4 1.389(3) . ?
C3 C8 1.476(3) . ?
C4 C5 1.378(2) . ?
C4 H7 0.926(2) . ?
C5 C4 1.378(2) 3_665 ?
C5 Cl6 1.727(3) . ?
C8 N9 1.353(3) . ?
C8 C13 1.382(3) . ?
N9 C10 1.337(3) . ?
C10 C11 1.390(3) . ?
C10 H17 0.927(2) . ?
C11 C12 1.387(4) . ?
C11 H16 0.926(2) . ?
C12 C13 1.380(3) . ?
C12 H15 0.929(2) . ?
C13 H14 0.927(2) . ?
P18 F19 1.5957(17) . ?
P18 F19 1.5957(17) 3_765 ?
P18 F20 1.6005(17) 3_765 ?
P18 F20 1.6005(17) . ?
P18 F21 1.6028(14) . ?
P18 F21 1.6028(14) 3_765 ?

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 N2 180.0 2_565 . ?
N2 Co1 N9 100.41(5) 2_565 . ?
N2 Co1 N9 79.59(5) . . ?
N2 Co1 N9 79.59(5) 2_565 4_655 ?
N2 Co1 N9 100.41(5) . 4_655 ?
N9 Co1 N9 91.872(18) . 4_655 ?
N2 Co1 N9 100.41(5) 2_565 3_665 ?
N2 Co1 N9 79.59(5) . 3_665 ?
N9 Co1 N9 159.18(10) . 3_665 ?
N9 Co1 N9 91.872(18) 4_655 3_665 ?
N2 Co1 N9 79.59(5) 2_565 2_565 ?
N2 Co1 N9 100.41(5) . 2_565 ?
N9 Co1 N9 91.872(18) . 2_565 ?
N9 Co1 N9 159.18(10) 4_655 2_565 ?
N9 Co1 N9 91.872(18) 3_665 2_565 ?
C3 N2 C3 119.9(3) . 3_665 ?
C3 N2 Co1 120.03(13) . . ?
C3 N2 Co1 120.03(13) 3_665 . ?
N2 C3 C4 121.4(2) . . ?
N2 C3 C8 113.19(19) . . ?
C4 C3 C8 125.35(19) . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 H7 121.0(2) . . ?
C3 C4 H7 121.4(2) . . ?
C4 C5 C4 121.9(3) 3_665 . ?
C4 C5 Cl6 119.07(13) 3_665 . ?
C4 C5 Cl6 119.07(13) . . ?
N9 C8 C13 122.40(19) . . ?
N9 C8 C3 114.40(18) . . ?
C13 C8 C3 123.2(2) . . ?
C10 N9 C8 118.64(19) . . ?
C10 N9 Co1 128.60(16) . . ?
C8 N9 Co1 112.74(14) . . ?
N9 C10 C11 122.1(2) . . ?
N9 C10 H17 119.1(2) . . ?
C11 C10 H17 118.8(2) . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H16 120.6(2) . . ?
C10 C11 H16 120.7(3) . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H15 120.5(3) . . ?
C11 C12 H15 120.0(2) . . ?
C12 C13 C8 118.6(2) . . ?
C12 C13 H14 120.6(2) . . ?
C8 C13 H14 120.8(2) . . ?
F19 P18 F19 90.06(16) . 3_765 ?
F19 P18 F20 89.93(10) . 3_765 ?
F19 P18 F20 179.86(9) 3_765 3_765 ?
F19 P18 F20 179.86(9) . . ?
F19 P18 F20 89.93(10) 3_765 . ?
F20 P18 F20 90.07(13) 3_765 . ?
F19 P18 F21 90.61(9) . . ?
F19 P18 F21 89.79(9) 3_765 . ?
F20 P18 F21 90.07(9) 3_765 . ?
F20 P18 F21 89.53(9) . . ?
F19 P18 F21 89.79(9) . 3_765 ?
F19 P18 F21 90.61(9) 3_765 3_765 ?
F20 P18 F21 89.53(9) 3_765 3_765 ?
F20 P18 F21 90.07(9) . 3_765 ?
F21 P18 F21 179.43(14) . 3_765 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.058

# Attachment 'kh259-2.cif'

data_kh259_2_173k
_database_code_depnum_ccdc_archive 'CCDC 765850'
#TrackingRef 'kh259-2.cif'

_audit_creation_date             08-07-22
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'kh259_2_173k_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   15.7364(3)
_cell_length_b                   15.6546(3)
_cell_length_c                   19.2908(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.7770(10)
_cell_angle_gamma                90
_cell_volume                     4525.32(16)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C40 H40 Co1 F12 N8 O2 P2
# Dc = 1.49 Fooo = 2148.00 Mu = 5.44 M = 1013.67
# Found Formula = C42 H47 Co1 F12 N7 O3 P2
# Dc = 1.54 FOOO = 2148.00 Mu = 5.48 M = 1046.74

_chemical_formula_sum            'C42 H47 Co1 F12 N7 O3 P2'
_chemical_formula_moiety         'C36 H34 Co N6 O2, C4 H10 O, 2(F6 P), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1046.74

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    173

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_max          0.38

_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             2148
_exptl_absorpt_coefficient_mu    0.548

# Sheldrick geometric approximatio 0.85 0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.94
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            134082
_reflns_number_total             20138
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 20138
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 21504

_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         36.038
_diffrn_measured_fraction_theta_max 0.938

_diffrn_reflns_theta_full        33.155
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.71
_refine_diff_density_max         1.25

_refine_ls_number_reflns         11803
_refine_ls_number_restraints     89
_refine_ls_number_parameters     640

#_refine_ls_R_factor_ref 0.0387
_refine_ls_wR_factor_ref         0.0424
_refine_ls_goodness_of_fit_ref   1.0788

#_reflns_number_all 20049
_refine_ls_R_factor_all          0.0697
_refine_ls_wR_factor_all         0.0556

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                11803
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_gt          0.0424

_refine_ls_shift/su_max          0.007331

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.680 -0.972E-01 0.417 -0.162 0.941E-01
;

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.327656(12) 0.503421(12) 0.196609(10) 0.0175 1.0000 Uani . . . . . .
N1 N 0.37554(8) 0.60263(8) 0.14004(6) 0.0200 1.0000 Uani . . . . . .
N2 N 0.22998(7) 0.51244(7) 0.09917(6) 0.0182 1.0000 Uani . . . . . .
N3 N 0.22712(8) 0.41667(8) 0.20747(6) 0.0198 1.0000 Uani . . . . . .
N4 N 0.30070(8) 0.59052(8) 0.27367(6) 0.0201 1.0000 Uani . . . . . .
N5 N 0.43626(8) 0.49120(8) 0.28669(6) 0.0197 1.0000 Uani . . . . . .
N6 N 0.40730(8) 0.40568(8) 0.16580(7) 0.0223 1.0000 Uani . . . . . .
N7 N 0.0503(5) 0.6133(4) 0.5386(5) 0.1863 1.0000 Uani . U . . . .
C1 C 0.45106(10) 0.64804(10) 0.16515(8) 0.0250 1.0000 Uani . . . . . .
C2 C 0.47556(11) 0.71109(11) 0.12455(9) 0.0286 1.0000 Uani . . . . . .
C3 C 0.41960(11) 0.72844(11) 0.05520(10) 0.0301 1.0000 Uani . . . . . .
C4 C 0.34155(11) 0.68165(10) 0.02832(9) 0.0269 1.0000 Uani . . . . . .
C5 C 0.32175(9) 0.61891(9) 0.07190(7) 0.0192 1.0000 Uani . . . . . .
C6 C 0.24158(9) 0.56375(8) 0.04733(7) 0.0186 1.0000 Uani . . . . . .
C7 C 0.18547(9) 0.56150(9) -0.02401(7) 0.0213 1.0000 Uani . . . . . .
C8 C 0.11540(9) 0.50234(10) -0.04069(7) 0.0215 1.0000 Uani . . . . . .
C9 C 0.10172(9) 0.45092(9) 0.01426(7) 0.0216 1.0000 Uani . . . . . .
C10 C 0.16067(9) 0.45772(8) 0.08358(7) 0.0180 1.0000 Uani . . . . . .
C11 C 0.15706(9) 0.40559(8) 0.14655(7) 0.0181 1.0000 Uani . . . . . .
C12 C 0.08813(10) 0.34936(9) 0.14456(8) 0.0231 1.0000 Uani . . . . . .
C13 C 0.09041(11) 0.30445(10) 0.20744(9) 0.0269 1.0000 Uani . . . . . .
C14 C 0.16209(11) 0.31591(10) 0.26961(9) 0.0275 1.0000 Uani . . . . . .
C15 C 0.22900(10) 0.37249(10) 0.26735(8) 0.0242 1.0000 Uani . . . . . .
C16 C 0.22648(10) 0.63724(10) 0.26326(9) 0.0247 1.0000 Uani . . . . . .
C17 C 0.21328(11) 0.68996(11) 0.31670(10) 0.0287 1.0000 Uani . . . . . .
C18 C 0.27828(11) 0.69314(11) 0.38373(9) 0.0294 1.0000 Uani . . . . . .
C19 C 0.35560(10) 0.64510(10) 0.39530(8) 0.0256 1.0000 Uani . . . . . .
C20 C 0.36516(9) 0.59508(9) 0.33867(7) 0.0197 1.0000 Uani . . . . . .
C21 C 0.44595(9) 0.54366(9) 0.34347(7) 0.0198 1.0000 Uani . . . . . .
C22 C 0.52569(10) 0.55087(10) 0.39946(8) 0.0244 1.0000 Uani . . . . . .
C23 C 0.59735(9) 0.50107(11) 0.39534(8) 0.0267 1.0000 Uani . . . . . .
C24 C 0.58634(10) 0.44422(11) 0.33708(9) 0.0278 1.0000 Uani . . . . . .
C25 C 0.50459(9) 0.44137(9) 0.28347(8) 0.0217 1.0000 Uani . . . . . .
C26 C 0.48559(10) 0.38842(9) 0.21687(8) 0.0217 1.0000 Uani . . . . . .
C27 C 0.54385(11) 0.32707(11) 0.20629(9) 0.0304 1.0000 Uani . . . . . .
C28 C 0.52203(13) 0.28304(12) 0.14073(10) 0.0332 1.0000 Uani . . . . . .
C29 C 0.44235(13) 0.30126(13) 0.08790(10) 0.0348 1.0000 Uani . . . . . .
C30 C 0.38691(12) 0.36322(12) 0.10258(9) 0.0302 1.0000 Uani . . . . . .
C31 C 0.07774(11) 0.53160(11) -0.16792(8) 0.0270 1.0000 Uani . . . . . .
C32 C 0.00996(11) 0.49895(12) -0.23662(8) 0.0291 1.0000 Uani . . . . . .
C33 C 0.02043(14) 0.40455(13) -0.25075(10) 0.0371 1.0000 Uani . . . . . .
C34 C 0.69781(11) 0.56977(13) 0.49869(10) 0.0339 1.0000 Uani . . . . . .
C35 C 0.79711(12) 0.57150(13) 0.53508(10) 0.0354 1.0000 Uani . . . . . .
C36 C 0.83344(14) 0.49170(16) 0.57839(12) 0.0463 1.0000 Uani . . . . . .
C37 C 0.0968(5) 0.5725(3) 0.5834(5) 0.1396 1.0000 Uani . U . . . .
C38 C 0.1570(4) 0.5213(3) 0.6413(4) 0.1439 1.0000 Uani . U . . . .
O12 O 0.67946(8) 0.50388(10) 0.44311(7) 0.0355 1.0000 Uani . . . . . .
O13 O 0.05858(8) 0.49032(8) -0.10759(6) 0.0280 1.0000 Uani . . . . . .
P1 P 0.56294(3) 0.74158(3) 0.57967(2) 0.0266 1.0000 Uani . . . . . .
P2 P 0.70595(3) 0.73670(4) 0.31638(3) 0.0342 1.0000 Uani . . . . . .
F1 F 0.45802(8) 0.75100(11) 0.56206(10) 0.0582 1.0000 Uani . . . . . .
F2 F 0.66809(7) 0.73199(9) 0.59575(7) 0.0409 1.0000 Uani . . . . . .
F3 F 0.55172(10) 0.64005(8) 0.57085(8) 0.0453 1.0000 Uani . . . . . .
F4 F 0.57411(9) 0.84261(7) 0.58816(8) 0.0462 1.0000 Uani . . . . . .
F5 F 0.55157(10) 0.74916(9) 0.49447(6) 0.0487 1.0000 Uani . . . . . .
F6 F 0.57502(10) 0.73255(9) 0.66452(6) 0.0454 1.0000 Uani . . . . . .
F11 F 0.77615(12) 0.68845(11) 0.38130(9) 0.0638 1.0000 Uani . . . . . .
F12 F 0.63575(13) 0.78802(13) 0.25261(9) 0.0770 1.0000 Uani . . . . . .
F13 F 0.77016(12) 0.72502(15) 0.26778(10) 0.0768 1.0000 Uani . . . . . .
F14 F 0.64369(12) 0.75068(12) 0.36698(10) 0.0669 1.0000 Uani . . . . . .
F15 F 0.65708(11) 0.64979(11) 0.28622(10) 0.0669 1.0000 Uani . . . . . .
F16 F 0.75381(10) 0.82552(9) 0.34623(8) 0.0513 1.0000 Uani . . . . . .
O73 O 0.7028(2) 0.6070(2) 0.06531(15) 0.1058 1.0000 Uani D U . . . .
C71 C 0.7496(4) 0.7592(4) 0.0846(3) 0.1175 1.0000 Uani D U . . . .
C72 C 0.7800(3) 0.6737(4) 0.0921(4) 0.0977 0.7000 Uani D U . . . .
C74 C 0.6743(4) 0.5834(5) 0.1209(3) 0.1025 0.7000 Uani D U . . . .
C75 C 0.6040(6) 0.5165(5) 0.0927(6) 0.1236 0.7000 Uani D U . . . .
C82 C 0.7309(10) 0.6701(5) 0.1118(5) 0.0933 0.3000 Uani D U . . . .
C84 C 0.6223(8) 0.5530(9) 0.0595(8) 0.0950 0.3000 Uani D U . . . .
C85 C 0.5369(15) 0.5001(18) 0.0306(16) 0.0841 0.1000 Uani D U . . . .
C86 C 0.626(2) 0.5055(17) 0.1307(13) 0.0936 0.2000 Uani D U . . . .
H11 H 0.4889 0.6358 0.2127 0.0292 1.0000 Uiso R . . . . .
H21 H 0.5293 0.7414 0.1440 0.0343 1.0000 Uiso R . . . . .
H31 H 0.4346 0.7712 0.0265 0.0368 1.0000 Uiso R . . . . .
H41 H 0.3023 0.6924 -0.0189 0.0327 1.0000 Uiso R . . . . .
H71 H 0.1959 0.5977 -0.0587 0.0257 1.0000 Uiso R . . . . .
H91 H 0.0540 0.4119 0.0037 0.0258 1.0000 Uiso R . . . . .
H121 H 0.0402 0.3413 0.1016 0.0281 1.0000 Uiso R . . . . .
H131 H 0.0432 0.2670 0.2078 0.0332 1.0000 Uiso R . . . . .
H141 H 0.1648 0.2856 0.3132 0.0338 1.0000 Uiso R . . . . .
H151 H 0.2780 0.3807 0.3081 0.0292 1.0000 Uiso R . . . . .
H161 H 0.1832 0.6336 0.2178 0.0293 1.0000 Uiso R . . . . .
H171 H 0.1599 0.7218 0.3079 0.0358 1.0000 Uiso R . . . . .
H181 H 0.2696 0.7268 0.4213 0.0373 1.0000 Uiso R . . . . .
H191 H 0.4011 0.6468 0.4406 0.0315 1.0000 Uiso R . . . . .
H221 H 0.5315 0.5884 0.4382 0.0292 1.0000 Uiso R . . . . .
H241 H 0.6340 0.4083 0.3341 0.0324 1.0000 Uiso R . . . . .
H271 H 0.5981 0.3150 0.2433 0.0370 1.0000 Uiso R . . . . .
H281 H 0.5612 0.2413 0.1329 0.0405 1.0000 Uiso R . . . . .
H291 H 0.4249 0.2730 0.0430 0.0431 1.0000 Uiso R . . . . .
H301 H 0.3315 0.3768 0.0672 0.0355 1.0000 Uiso R . . . . .
H311 H 0.0734 0.5943 -0.1646 0.0324 1.0000 Uiso R . . . . .
H312 H 0.1379 0.5161 -0.1689 0.0317 1.0000 Uiso R . . . . .
H321 H 0.0167 0.5317 -0.2773 0.0340 1.0000 Uiso R . . . . .
H322 H -0.0513 0.5081 -0.2335 0.0344 1.0000 Uiso R . . . . .
H331 H -0.0219 0.3884 -0.2975 0.0542 1.0000 Uiso R . . . . .
H332 H 0.0805 0.3955 -0.2528 0.0540 1.0000 Uiso R . . . . .
H333 H 0.0106 0.3698 -0.2133 0.0540 1.0000 Uiso R . . . . .
H341 H 0.6782 0.6248 0.4747 0.0403 1.0000 Uiso R . . . . .
H342 H 0.6667 0.5547 0.5341 0.0403 1.0000 Uiso R . . . . .
H351 H 0.8081 0.6201 0.5692 0.0416 1.0000 Uiso R . . . . .
H352 H 0.8272 0.5819 0.4982 0.0410 1.0000 Uiso R . . . . .
H361 H 0.8979 0.4956 0.5989 0.0660 1.0000 Uiso R . . . . .
H362 H 0.8080 0.4865 0.6188 0.0662 1.0000 Uiso R . . . . .
H363 H 0.8180 0.4421 0.5469 0.0662 1.0000 Uiso R . . . . .
H381 H 0.1284 0.4659 0.6405 0.2423 1.0000 Uiso R . . . . .
H382 H 0.1673 0.5493 0.6888 0.2422 1.0000 Uiso R . . . . .
H383 H 0.2120 0.5155 0.6291 0.2419 1.0000 Uiso R . . . . .
H711 H 0.7996 0.7971 0.1017 0.1409 0.7000 Uiso R . . . . .
H712 H 0.7191 0.7710 0.0343 0.1409 0.7000 Uiso R . . . . .
H713 H 0.7094 0.7676 0.1128 0.1409 0.7000 Uiso R . . . . .
H714 H 0.7697 0.7975 0.1253 0.1409 0.3000 Uiso . . . . . .
H715 H 0.7948 0.7544 0.0607 0.1409 0.3000 Uiso . . . . . .
H716 H 0.6958 0.7812 0.0509 0.1409 0.3000 Uiso . . . . . .
H721 H 0.8205 0.6664 0.0641 0.1122 0.7000 Uiso R . . . . .
H722 H 0.8108 0.6630 0.1425 0.1122 0.7000 Uiso R . . . . .
H741 H 0.7228 0.5604 0.1594 0.1274 0.7000 Uiso R . . . . .
H742 H 0.6494 0.6316 0.1386 0.1274 0.7000 Uiso R . . . . .
H751 H 0.5818 0.4979 0.1313 0.1588 0.7000 Uiso R . . . . .
H752 H 0.6294 0.4688 0.0747 0.1588 0.7000 Uiso R . . . . .
H753 H 0.5559 0.5401 0.0539 0.1588 0.7000 Uiso R . . . . .
H821 H 0.7860 0.6514 0.1461 0.1125 0.3000 Uiso . . . . . .
H822 H 0.6871 0.6781 0.1363 0.1125 0.3000 Uiso . . . . . .
H841 H 0.5706 0.5891 0.0465 0.1218 0.3000 Uiso . . . . . .
H842 H 0.6171 0.5113 0.0218 0.1218 0.3000 Uiso . . . . . .
H851 H 0.5187 0.4793 0.0707 0.1149 0.1000 Uiso . . . . . .
H852 H 0.4904 0.5353 -0.0001 0.1149 0.1000 Uiso . . . . . .
H853 H 0.5477 0.4527 0.0028 0.1149 0.1000 Uiso . . . . . .
H861 H 0.5729 0.4721 0.1231 0.1134 0.2000 Uiso . . . . . .
H862 H 0.6307 0.5462 0.1687 0.1134 0.2000 Uiso . . . . . .
H863 H 0.6772 0.4684 0.1441 0.1134 0.2000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01567(7) 0.01888(7) 0.01482(7) -0.00069(6) -0.00009(5) 0.00033(6)
N1 0.0180(5) 0.0213(5) 0.0173(5) -0.0016(4) 0.0005(4) -0.0011(4)
N2 0.0171(4) 0.0194(5) 0.0156(4) -0.0001(4) 0.0010(3) -0.0007(4)
N3 0.0192(5) 0.0202(5) 0.0169(4) 0.0005(4) 0.0012(4) 0.0002(4)
N4 0.0190(5) 0.0205(5) 0.0188(5) -0.0006(4) 0.0028(4) 0.0008(4)
N5 0.0179(4) 0.0213(5) 0.0175(4) -0.0018(4) 0.0020(3) 0.0013(4)
N6 0.0215(5) 0.0239(5) 0.0190(5) -0.0023(4) 0.0023(4) 0.0021(4)
N7 0.201(6) 0.108(4) 0.306(8) 0.007(4) 0.161(6) 0.076(4)
C1 0.0200(6) 0.0270(6) 0.0232(6) -0.0030(5) -0.0006(5) -0.0036(5)
C2 0.0228(6) 0.0298(7) 0.0307(7) -0.0038(6) 0.0043(5) -0.0067(5)
C3 0.0289(7) 0.0291(7) 0.0312(7) 0.0013(6) 0.0076(6) -0.0080(6)
C4 0.0262(6) 0.0285(7) 0.0224(6) 0.0042(5) 0.0021(5) -0.0054(5)
C5 0.0177(5) 0.0200(5) 0.0173(5) -0.0008(4) 0.0016(4) -0.0013(4)
C6 0.0171(5) 0.0196(5) 0.0163(5) -0.0001(4) 0.0011(4) -0.0007(4)
C7 0.0193(5) 0.0256(6) 0.0158(5) 0.0006(4) 0.0006(4) -0.0024(5)
C8 0.0187(5) 0.0277(6) 0.0146(5) -0.0018(5) -0.0001(4) -0.0011(5)
C9 0.0180(5) 0.0257(6) 0.0177(5) -0.0017(4) 0.0005(4) -0.0038(5)
C10 0.0156(5) 0.0194(5) 0.0166(5) -0.0012(4) 0.0013(4) -0.0012(4)
C11 0.0179(5) 0.0179(5) 0.0164(5) -0.0005(4) 0.0022(4) 0.0000(4)
C12 0.0214(6) 0.0228(6) 0.0227(6) -0.0006(5) 0.0030(5) -0.0041(5)
C13 0.0270(7) 0.0243(6) 0.0290(7) 0.0030(5) 0.0080(6) -0.0037(5)
C14 0.0298(7) 0.0271(7) 0.0242(6) 0.0065(5) 0.0064(5) -0.0011(6)
C15 0.0253(6) 0.0251(6) 0.0189(6) 0.0048(5) 0.0018(5) 0.0002(5)
C16 0.0209(6) 0.0257(6) 0.0250(6) 0.0003(5) 0.0033(5) 0.0029(5)
C17 0.0246(6) 0.0280(7) 0.0336(8) -0.0015(6) 0.0090(6) 0.0042(5)
C18 0.0280(7) 0.0301(7) 0.0316(7) -0.0080(6) 0.0112(6) 0.0019(6)
C19 0.0245(6) 0.0279(7) 0.0231(6) -0.0070(5) 0.0055(5) -0.0009(5)
C20 0.0181(5) 0.0201(5) 0.0189(5) -0.0018(4) 0.0028(4) -0.0007(4)
C21 0.0184(5) 0.0212(5) 0.0176(5) -0.0009(4) 0.0024(4) -0.0001(4)
C22 0.0201(6) 0.0283(6) 0.0205(6) -0.0048(5) -0.0005(5) 0.0005(5)
C23 0.0192(5) 0.0332(7) 0.0222(6) -0.0043(6) -0.0017(4) 0.0023(6)
C24 0.0206(6) 0.0331(7) 0.0244(6) -0.0057(6) -0.0008(5) 0.0070(5)
C25 0.0197(5) 0.0232(6) 0.0195(5) -0.0012(4) 0.0018(4) 0.0030(5)
C26 0.0208(5) 0.0223(6) 0.0198(5) -0.0018(4) 0.0029(4) 0.0026(5)
C27 0.0272(7) 0.0318(7) 0.0288(7) -0.0045(6) 0.0033(6) 0.0093(6)
C28 0.0342(8) 0.0331(8) 0.0316(8) -0.0069(6) 0.0089(6) 0.0096(6)
C29 0.0374(9) 0.0378(9) 0.0269(7) -0.0110(6) 0.0065(6) 0.0063(7)
C30 0.0298(7) 0.0345(8) 0.0219(6) -0.0075(6) 0.0015(5) 0.0044(6)
C31 0.0257(6) 0.0359(7) 0.0158(5) 0.0011(5) 0.0010(5) -0.0035(6)
C32 0.0292(6) 0.0370(8) 0.0163(5) -0.0026(6) -0.0001(5) 0.0002(6)
C33 0.0391(9) 0.0371(9) 0.0292(8) -0.0065(7) 0.0018(7) -0.0007(7)
C34 0.0249(7) 0.0418(9) 0.0276(7) -0.0081(6) -0.0028(6) -0.0016(6)
C35 0.0248(7) 0.0445(10) 0.0287(7) 0.0025(7) -0.0037(6) -0.0090(7)
C36 0.0355(9) 0.0556(13) 0.0363(9) 0.0105(9) -0.0061(7) -0.0021(9)
C37 0.167(5) 0.065(2) 0.253(7) -0.006(3) 0.163(5) 0.029(3)
C38 0.174(5) 0.091(3) 0.241(7) 0.025(4) 0.174(5) 0.028(3)
O12 0.0206(5) 0.0480(7) 0.0290(5) -0.0117(5) -0.0056(4) 0.0052(5)
O13 0.0250(5) 0.0391(6) 0.0147(4) -0.0004(4) -0.0017(3) -0.0089(4)
P1 0.02359(17) 0.02686(18) 0.02516(17) 0.00063(14) 0.00117(14) 0.00126(14)
P2 0.0287(2) 0.0454(3) 0.02670(19) -0.00753(18) 0.00576(16) -0.00579(18)
F1 0.0236(5) 0.0639(9) 0.0812(11) -0.0078(8) 0.0074(6) 0.0005(5)
F2 0.0250(5) 0.0517(7) 0.0416(6) 0.0110(5) 0.0035(4) 0.0070(5)
F3 0.0620(8) 0.0280(5) 0.0512(7) -0.0058(5) 0.0250(6) -0.0057(5)
F4 0.0486(7) 0.0265(5) 0.0566(8) 0.0019(5) 0.0057(6) 0.0019(5)
F5 0.0543(8) 0.0590(8) 0.0239(5) 0.0069(5) -0.0012(5) -0.0011(6)
F6 0.0601(8) 0.0483(7) 0.0297(5) -0.0022(5) 0.0165(5) -0.0041(6)
F11 0.0675(10) 0.0554(9) 0.0537(8) 0.0013(7) -0.0034(7) 0.0168(8)
F12 0.0712(11) 0.0877(13) 0.0445(8) 0.0075(8) -0.0233(8) -0.0058(9)
F13 0.0688(11) 0.1115(15) 0.0656(10) -0.0424(10) 0.0434(9) -0.0331(10)
F14 0.0678(10) 0.0743(11) 0.0757(11) -0.0019(9) 0.0475(9) 0.0041(8)
F15 0.0556(9) 0.0604(9) 0.0825(12) -0.0282(8) 0.0177(8) -0.0254(7)
F16 0.0559(8) 0.0482(7) 0.0414(7) -0.0095(6) 0.0023(6) -0.0122(6)
O73 0.145(3) 0.110(2) 0.0609(15) 0.0088(15) 0.0284(17) -0.005(2)
C71 0.105(3) 0.152(4) 0.095(3) -0.030(3) 0.030(3) -0.051(3)
C72 0.074(3) 0.132(5) 0.074(3) -0.034(3) 0.003(3) 0.014(3)
C74 0.107(4) 0.134(5) 0.077(4) 0.012(3) 0.044(3) 0.050(4)
C75 0.141(8) 0.076(5) 0.180(10) 0.001(6) 0.087(8) 0.035(4)
C82 0.131(9) 0.112(6) 0.037(4) -0.016(4) 0.026(5) 0.045(7)
C84 0.114(8) 0.097(8) 0.095(8) -0.001(7) 0.062(7) 0.032(6)
C85 0.123(15) 0.059(13) 0.106(16) 0.034(12) 0.087(12) 0.026(11)
C86 0.116(14) 0.064(10) 0.105(13) 0.023(9) 0.040(11) 0.054(10)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3198(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.1617(13) yes
Co1 . N2 . 2.0375(11) yes
Co1 . N3 . 2.1433(12) yes
Co1 . N4 . 2.1526(12) yes
Co1 . N5 . 2.0404(11) yes
Co1 . N6 . 2.1726(13) yes
N1 . C1 . 1.3419(18) yes
N1 . C5 . 1.3527(17) yes
N2 . C6 . 1.3378(17) yes
N2 . C10 . 1.3468(17) yes
N3 . C11 . 1.3548(17) yes
N3 . C15 . 1.3389(19) yes
N4 . C16 . 1.3402(19) yes
N4 . C20 . 1.3528(17) yes
N5 . C21 . 1.3401(18) yes
N5 . C25 . 1.3450(18) yes
N6 . C26 . 1.3491(18) yes
N6 . C30 . 1.3391(19) yes
N7 . C37 . 1.142(10) yes
C1 . C2 . 1.386(2) yes
C1 . H11 . 0.949 no
C2 . C3 . 1.386(2) yes
C2 . H21 . 0.942 no
C3 . C4 . 1.388(2) yes
C3 . H31 . 0.943 no
C4 . C5 . 1.389(2) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.4821(19) yes
C6 . C7 . 1.3902(18) yes
C7 . C8 . 1.400(2) yes
C7 . H71 . 0.929 no
C8 . C9 . 1.399(2) yes
C8 . O13 . 1.3401(16) yes
C9 . C10 . 1.3794(18) yes
C9 . H91 . 0.940 no
C10 . C11 . 1.4789(19) yes
C11 . C12 . 1.3883(19) yes
C12 . C13 . 1.393(2) yes
C12 . H121 . 0.944 no
C13 . C14 . 1.384(2) yes
C13 . H131 . 0.947 no
C14 . C15 . 1.387(2) yes
C14 . H141 . 0.955 no
C15 . H151 . 0.927 no
C16 . C17 . 1.385(2) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.383(2) yes
C17 . H171 . 0.947 no
C18 . C19 . 1.389(2) yes
C18 . H181 . 0.939 no
C19 . C20 . 1.389(2) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.483(2) yes
C21 . C22 . 1.3879(19) yes
C22 . C23 . 1.393(2) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.402(2) yes
C23 . O12 . 1.3392(17) yes
C24 . C25 . 1.384(2) yes
C24 . H241 . 0.953 no
C25 . C26 . 1.481(2) yes
C26 . C27 . 1.385(2) yes
C27 . C28 . 1.388(2) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.383(3) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.390(2) yes
C29 . H291 . 0.936 no
C30 . H301 . 0.953 no
C31 . C32 . 1.514(2) yes
C31 . O13 . 1.4412(19) yes
C31 . H311 . 0.987 no
C31 . H312 . 0.983 no
C32 . C33 . 1.521(3) yes
C32 . H321 . 0.971 no
C32 . H322 . 0.994 no
C33 . H331 . 0.977 no
C33 . H332 . 0.969 no
C33 . H333 . 0.954 no
C34 . C35 . 1.505(2) yes
C34 . O12 . 1.452(2) yes
C34 . H341 . 0.982 no
C34 . H342 . 0.982 no
C35 . C36 . 1.515(3) yes
C35 . H351 . 0.986 no
C35 . H352 . 0.981 no
C36 . H361 . 0.972 no
C36 . H362 . 0.983 no
C36 . H363 . 0.971 no
C37 . C38 . 1.462(10) yes
C38 . H381 . 0.974 no
C38 . H382 . 0.984 no
C38 . H383 . 0.968 no
P1 . F1 . 1.5877(13) yes
P1 . F2 . 1.5947(12) yes
P1 . F3 . 1.6025(13) yes
P1 . F4 . 1.5943(13) yes
P1 . F5 . 1.6024(13) yes
P1 . F6 . 1.5955(13) yes
P2 . F11 . 1.5857(15) yes
P2 . F12 . 1.5967(17) yes
P2 . F13 . 1.5849(16) yes
P2 . F14 . 1.5952(16) yes
P2 . F15 . 1.5835(15) yes
P2 . F16 . 1.6024(14) yes
O73 . C72 . 1.565(6) yes
O73 . C74 . 1.334(6) yes
O73 . C82 . 1.317(7) yes
O73 . C84 . 1.498(9) yes
C71 . C72 . 1.415(7) yes
C71 . C82 . 1.550(9) yes
C71 . H711 . 0.960 no
C71 . H712 . 0.960 no
C71 . H713 . 0.960 no
C71 . H714 . 0.960 no
C71 . H715 . 0.960 no
C71 . H716 . 0.960 no
C72 . H721 . 0.960 no
C72 . H722 . 0.960 no
C74 . C75 . 1.499(8) yes
C74 . H741 . 0.960 no
C74 . H742 . 0.960 no
C75 . H751 . 0.960 no
C75 . H752 . 0.960 no
C75 . H753 . 0.960 no
C82 . H821 . 0.963 no
C82 . H822 . 0.955 no
C84 . C85 . 1.532(10) yes
C84 . C86 . 1.545(10) yes
C84 . H841 . 0.960 no
C84 . H842 . 0.961 no
C85 . H851 . 0.959 no
C85 . H852 . 0.962 no
C85 . H853 . 0.959 no
C86 . H861 . 0.964 no
C86 . H862 . 0.959 no
C86 . H863 . 0.958 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 76.44(4) yes
N1 . Co1 . N3 . 152.38(4) yes
N2 . Co1 . N3 . 76.27(4) yes
N1 . Co1 . N4 . 93.79(5) yes
N2 . Co1 . N4 . 109.94(5) yes
N3 . Co1 . N4 . 91.54(5) yes
N1 . Co1 . N5 . 99.61(5) yes
N2 . Co1 . N5 . 172.71(5) yes
N3 . Co1 . N5 . 107.98(5) yes
N4 . Co1 . N5 . 76.21(5) yes
N1 . Co1 . N6 . 92.80(5) yes
N2 . Co1 . N6 . 97.59(5) yes
N3 . Co1 . N6 . 94.89(5) yes
N4 . Co1 . N6 . 152.47(4) yes
N5 . Co1 . N6 . 76.34(5) yes
Co1 . N1 . C1 . 127.24(10) yes
Co1 . N1 . C5 . 114.50(9) yes
C1 . N1 . C5 . 118.26(13) yes
Co1 . N2 . C6 . 119.64(9) yes
Co1 . N2 . C10 . 119.56(9) yes
C6 . N2 . C10 . 120.07(11) yes
Co1 . N3 . C11 . 115.20(9) yes
Co1 . N3 . C15 . 126.09(10) yes
C11 . N3 . C15 . 118.69(12) yes
Co1 . N4 . C16 . 126.06(10) yes
Co1 . N4 . C20 . 115.05(9) yes
C16 . N4 . C20 . 118.86(13) yes
Co1 . N5 . C21 . 119.69(9) yes
Co1 . N5 . C25 . 119.25(9) yes
C21 . N5 . C25 . 120.00(12) yes
Co1 . N6 . C26 . 114.56(9) yes
Co1 . N6 . C30 . 126.93(10) yes
C26 . N6 . C30 . 118.50(13) yes
N1 . C1 . C2 . 122.81(14) yes
N1 . C1 . H11 . 117.9 no
C2 . C1 . H11 . 119.3 no
C1 . C2 . C3 . 118.74(14) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 119.10(15) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 118.94(14) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . N1 . 122.14(13) yes
C4 . C5 . C6 . 123.02(12) yes
N1 . C5 . C6 . 114.83(12) yes
C5 . C6 . N2 . 114.07(11) yes
C5 . C6 . C7 . 123.55(12) yes
N2 . C6 . C7 . 122.30(12) yes
C6 . C7 . C8 . 117.50(13) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 122.5 no
C7 . C8 . C9 . 119.94(12) yes
C7 . C8 . O13 . 124.14(13) yes
C9 . C8 . O13 . 115.92(13) yes
C8 . C9 . C10 . 118.47(12) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . N2 . 121.64(13) yes
C9 . C10 . C11 . 124.80(12) yes
N2 . C10 . C11 . 113.53(11) yes
C10 . C11 . N3 . 114.63(11) yes
C10 . C11 . C12 . 123.56(12) yes
N3 . C11 . C12 . 121.82(12) yes
C11 . C12 . C13 . 118.93(13) yes
C11 . C12 . H121 . 121.2 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 119.11(14) yes
C12 . C13 . H131 . 120.5 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 118.76(14) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.9 no
C14 . C15 . N3 . 122.68(14) yes
C14 . C15 . H151 . 120.3 no
N3 . C15 . H151 . 117.0 no
N4 . C16 . C17 . 122.38(14) yes
N4 . C16 . H161 . 117.4 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 118.77(14) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 119.48(15) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 120.4 no
C18 . C19 . C20 . 118.60(14) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . N4 . 121.88(13) yes
C19 . C20 . C21 . 123.59(12) yes
N4 . C20 . C21 . 114.52(12) yes
C20 . C21 . N5 . 113.58(11) yes
C20 . C21 . C22 . 123.95(13) yes
N5 . C21 . C22 . 122.42(13) yes
C21 . C22 . C23 . 117.74(13) yes
C21 . C22 . H221 . 121.2 no
C23 . C22 . H221 . 121.0 no
C22 . C23 . C24 . 119.79(13) yes
C22 . C23 . O12 . 124.76(14) yes
C24 . C23 . O12 . 115.43(14) yes
C23 . C24 . C25 . 118.60(14) yes
C23 . C24 . H241 . 121.0 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . N5 . 121.39(13) yes
C24 . C25 . C26 . 124.19(13) yes
N5 . C25 . C26 . 114.34(12) yes
C25 . C26 . N6 . 114.77(12) yes
C25 . C26 . C27 . 123.27(13) yes
N6 . C26 . C27 . 121.94(13) yes
C26 . C27 . C28 . 119.19(15) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 119.03(15) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 121.1 no
C28 . C29 . C30 . 118.56(15) yes
C28 . C29 . H291 . 121.9 no
C30 . C29 . H291 . 119.5 no
C29 . C30 . N6 . 122.76(15) yes
C29 . C30 . H301 . 120.3 no
N6 . C30 . H301 . 117.0 no
C32 . C31 . O13 . 106.88(13) yes
C32 . C31 . H311 . 110.3 no
O13 . C31 . H311 . 111.0 no
C32 . C31 . H312 . 109.0 no
O13 . C31 . H312 . 110.2 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 113.52(14) yes
C31 . C32 . H321 . 107.9 no
C33 . C32 . H321 . 108.9 no
C31 . C32 . H322 . 109.5 no
C33 . C32 . H322 . 108.1 no
H321 . C32 . H322 . 108.7 no
C32 . C33 . H331 . 109.7 no
C32 . C33 . H332 . 108.1 no
H331 . C33 . H332 . 108.9 no
C32 . C33 . H333 . 111.5 no
H331 . C33 . H333 . 109.2 no
H332 . C33 . H333 . 109.4 no
C35 . C34 . O12 . 107.54(15) yes
C35 . C34 . H341 . 109.6 no
O12 . C34 . H341 . 108.2 no
C35 . C34 . H342 . 110.3 no
O12 . C34 . H342 . 108.3 no
H341 . C34 . H342 . 112.7 no
C34 . C35 . C36 . 113.94(17) yes
C34 . C35 . H351 . 105.7 no
C36 . C35 . H351 . 107.9 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 110.6 no
H351 . C35 . H352 . 109.4 no
C35 . C36 . H361 . 110.1 no
C35 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 108.1 no
C35 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.6 no
H362 . C36 . H363 . 110.3 no
N7 . C37 . C38 . 179.2(8) yes
C37 . C38 . H381 . 106.7 no
C37 . C38 . H382 . 110.6 no
H381 . C38 . H382 . 110.8 no
C37 . C38 . H383 . 106.6 no
H381 . C38 . H383 . 110.8 no
H382 . C38 . H383 . 111.2 no
C34 . O12 . C23 . 117.65(13) yes
C31 . O13 . C8 . 118.18(12) yes
F1 . P1 . F2 . 178.92(9) yes
F1 . P1 . F3 . 89.76(8) yes
F2 . P1 . F3 . 90.08(7) yes
F1 . P1 . F4 . 90.27(8) yes
F2 . P1 . F4 . 89.89(7) yes
F3 . P1 . F4 . 179.81(8) yes
F1 . P1 . F5 . 89.46(9) yes
F2 . P1 . F5 . 89.47(7) yes
F3 . P1 . F5 . 89.45(8) yes
F4 . P1 . F5 . 90.36(8) yes
F1 . P1 . F6 . 91.03(9) yes
F2 . P1 . F6 . 90.03(7) yes
F3 . P1 . F6 . 89.76(7) yes
F4 . P1 . F6 . 90.43(8) yes
F5 . P1 . F6 . 179.07(8) yes
F11 . P2 . F12 . 178.13(10) yes
F11 . P2 . F13 . 89.77(11) yes
F12 . P2 . F13 . 91.05(12) yes
F11 . P2 . F14 . 89.54(10) yes
F12 . P2 . F14 . 89.58(11) yes
F13 . P2 . F14 . 178.06(10) yes
F11 . P2 . F15 . 91.38(10) yes
F12 . P2 . F15 . 90.29(10) yes
F13 . P2 . F15 . 90.54(10) yes
F14 . P2 . F15 . 91.29(10) yes
F11 . P2 . F16 . 89.53(9) yes
F12 . P2 . F16 . 88.79(9) yes
F13 . P2 . F16 . 89.89(9) yes
F14 . P2 . F16 . 88.29(9) yes
F15 . P2 . F16 . 179.00(10) yes
C72 . O73 . C74 . 109.7(4) yes
C82 . O73 . C84 . 125.1(8) yes
C72 . C71 . H711 . 109.5 no
C72 . C71 . H712 . 109.5 no
H711 . C71 . H712 . 109.5 no
C72 . C71 . H713 . 109.4 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
C72 . C71 . H714 . 119.3 no
C82 . C71 . H714 . 109.5 no
C82 . C71 . H715 . 109.7 no
C82 . C71 . H716 . 109.4 no
H714 . C71 . H715 . 109.4 no
H714 . C71 . H716 . 109.4 no
H715 . C71 . H716 . 109.4 no
O73 . C72 . C71 . 113.2(3) yes
O73 . C72 . H721 . 108.5 no
C71 . C72 . H721 . 108.5 no
O73 . C72 . H722 . 108.6 no
C71 . C72 . H722 . 108.6 no
H721 . C72 . H722 . 109.5 no
O73 . C74 . C75 . 107.1(4) yes
O73 . C74 . H741 . 110.1 no
C75 . C74 . H741 . 110.0 no
O73 . C74 . H742 . 110.1 no
C75 . C74 . H742 . 110.1 no
H741 . C74 . H742 . 109.5 no
C74 . C75 . H751 . 109.5 no
C74 . C75 . H752 . 109.5 no
H751 . C75 . H752 . 109.5 no
C74 . C75 . H753 . 109.4 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.5 no
C71 . C82 . O73 . 120.2(7) yes
C71 . C82 . H821 . 106.4 no
O73 . C82 . H821 . 106.5 no
C71 . C82 . H822 . 106.8 no
O73 . C82 . H822 . 107.0 no
H821 . C82 . H822 . 109.6 no
O73 . C84 . C86 . 113.6(17) yes
O73 . C84 . H841 . 108.5 no
C86 . C84 . H841 . 108.5 no
O73 . C84 . H842 . 108.4 no
C86 . C84 . H842 . 108.4 no
H841 . C84 . H842 . 109.5 no
C84 . C85 . H851 . 109.5 no
C84 . C85 . H852 . 109.4 no
H851 . C85 . H852 . 109.4 no
C84 . C85 . H853 . 109.6 no
H851 . C85 . H853 . 109.6 no
H852 . C85 . H853 . 109.4 no
H751 . C86 . H752 . 103.7 no
C84 . C86 . H861 . 109.3 no
C84 . C86 . H862 . 109.6 no
H861 . C86 . H862 . 109.2 no
C84 . C86 . H863 . 109.7 no
H861 . C86 . H863 . 109.3 no
H862 . C86 . H863 . 109.8 no

# start Validation Reply Form
_vrf_PLAT432_kh259_2_173k        
;
PROBLEM: Short Inter X...Y Contact O73 .. C86 .. 2.55 Ang.
RESPONSE: Short contacts arise from disorder.
;
# end Validation Reply Form

# Attachment 'kh259.cif'

data_kh259_173k
_database_code_depnum_ccdc_archive 'CCDC 765851'
#TrackingRef 'kh259.cif'

_audit_creation_date             08-07-29
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'kh259_173k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   15.7438(4)
_cell_length_b                   16.2492(4)
_cell_length_c                   16.5825(4)
_cell_angle_alpha                79.1230(10)
_cell_angle_beta                 79.0640(10)
_cell_angle_gamma                79.6200(10)
_cell_volume                     4044.22(17)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C36 H34 Co1 F12 N6 O2 P2
# Dc = 1.53 Fooo = 1980.00 Mu = 6.00 M = 1863.12
# Found Formula = C38 H37 Co1 F12 N7 O2 P2
# Dc = 1.60 FOOO = 1980.00 Mu = 6.04 M = 1945.23

_chemical_formula_sum            'C38 H37 Co1 F12 N7 O2 P2'
_chemical_formula_moiety         'C36 H34 Co N6 O2, 2(F6 P), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         972.61

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    173

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.36

_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    0.604

# Sheldrick geometric approximatio 0.88 0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.93
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            223440
_reflns_number_total             36189
_diffrn_reflns_av_R_equivalents  0.045
# Number of reflections with Friedels Law is 36189
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 37200

_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         35.700
_diffrn_measured_fraction_theta_max 0.965

_diffrn_reflns_theta_full        27.489
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -24
_reflns_limit_h_max              25
_reflns_limit_k_min              -25
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.63
_refine_diff_density_max         1.00

_refine_ls_number_reflns         20317
_refine_ls_number_restraints     490
_refine_ls_number_parameters     1252

#_refine_ls_R_factor_ref 0.0422
_refine_ls_wR_factor_ref         0.0511
_refine_ls_goodness_of_fit_ref   1.1267

#_reflns_number_all 36068
_refine_ls_R_factor_all          0.0782
_refine_ls_wR_factor_all         0.0780

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                20317
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_gt          0.0511

_refine_ls_shift/su_max          0.000821

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.863 0.813 0.520
;

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.176970(14) 0.023066(14) 0.180042(13) 0.0233 1.0000 Uani . . . . . .
Co2 Co 0.332902(14) 0.472528(13) 0.319195(13) 0.0223 1.0000 Uani . . . . . .
N1 N 0.09916(9) -0.04785(9) 0.13542(9) 0.0287 1.0000 Uani . . . . . .
N2 N 0.07274(8) 0.01529(9) 0.27129(8) 0.0238 1.0000 Uani . . . . . .
N3 N 0.20344(9) 0.09200(9) 0.26678(8) 0.0248 1.0000 Uani . . . . . .
N4 N 0.27463(10) -0.08374(9) 0.21622(9) 0.0287 1.0000 Uani . . . . . .
N5 N 0.27567(9) 0.02823(9) 0.08173(9) 0.0271 1.0000 Uani . . . . . .
N6 N 0.13438(11) 0.13883(10) 0.09890(10) 0.0319 1.0000 Uani . . . . . .
N7 N 0.40330(9) 0.35136(9) 0.35956(8) 0.0249 1.0000 Uani . . . . . .
N8 N 0.42885(8) 0.45867(8) 0.22458(8) 0.0234 1.0000 Uani . . . . . .
N9 N 0.30459(9) 0.58528(9) 0.23476(9) 0.0273 1.0000 Uani . . . . . .
N10 N 0.23307(9) 0.41645(9) 0.29339(9) 0.0274 1.0000 Uani . . . . . .
N11 N 0.24483(10) 0.48064(9) 0.42013(9) 0.0280 1.0000 Uani . . . . . .
N12 N 0.39189(11) 0.53713(10) 0.38812(11) 0.0356 1.0000 Uani . U . . . .
N37 N 0.6760(2) 0.4704(2) 0.2795(2) 0.0818 1.0000 Uani . . . . . .
N39 N 0.8925(2) 0.3620(4) 0.2043(3) 0.1187 1.0000 Uani . . . . . .
C1 C 0.11624(14) -0.07582(14) 0.06226(12) 0.0391 1.0000 Uani . . . . . .
C2 C 0.06014(17) -0.11888(19) 0.03739(16) 0.0549 1.0000 Uani . . . . . .
C3 C -0.01542(19) -0.1335(2) 0.08999(18) 0.0634 1.0000 Uani . . . . . .
C4 C -0.03499(15) -0.10491(17) 0.16590(15) 0.0490 1.0000 Uani . . . . . .
C5 C 0.02375(11) -0.06170(11) 0.18646(11) 0.0293 1.0000 Uani . . . . . .
C6 C 0.00821(10) -0.02511(10) 0.26409(10) 0.0253 1.0000 Uani . . . . . .
C7 C -0.06693(11) -0.02826(11) 0.32281(10) 0.0287 1.0000 Uani . . . . . .
C8 C -0.07498(10) 0.01385(11) 0.39026(10) 0.0277 1.0000 Uani . . . . . .
C9 C -0.00757(10) 0.05593(11) 0.39805(10) 0.0266 1.0000 Uani . . . . . .
C10 C 0.06541(9) 0.05535(10) 0.33700(9) 0.0228 1.0000 Uani . . . . . .
C11 C 0.14105(10) 0.09857(10) 0.33461(9) 0.0229 1.0000 Uani . . . . . .
C12 C 0.14846(11) 0.14285(11) 0.39620(10) 0.0297 1.0000 Uani . . . . . .
C13 C 0.22296(13) 0.18048(12) 0.38810(12) 0.0347 1.0000 Uani . . . . . .
C14 C 0.28638(12) 0.17372(12) 0.31896(12) 0.0344 1.0000 Uani . . . . . .
C15 C 0.27439(11) 0.12922(11) 0.25938(11) 0.0299 1.0000 Uani . . . . . .
C16 C 0.27185(13) -0.13558(12) 0.28948(12) 0.0355 1.0000 Uani . . . . . .
C17 C 0.33953(15) -0.20010(14) 0.30757(14) 0.0428 1.0000 Uani . . . . . .
C18 C 0.41271(15) -0.21144(14) 0.24801(16) 0.0460 1.0000 Uani . . . . . .
C19 C 0.41657(13) -0.15860(13) 0.17176(14) 0.0385 1.0000 Uani . . . . . .
C20 C 0.34621(11) -0.09533(11) 0.15770(11) 0.0294 1.0000 Uani . . . . . .
C21 C 0.34377(11) -0.03539(11) 0.07879(11) 0.0291 1.0000 Uani . . . . . .
C22 C 0.40367(13) -0.04397(13) 0.00745(12) 0.0361 1.0000 Uani . . . . . .
C23 C 0.39204(13) 0.01504(14) -0.06418(12) 0.0369 1.0000 Uani . . . . . .
C24 C 0.32242(13) 0.08142(13) -0.06121(11) 0.0348 1.0000 Uani . . . . . .
C25 C 0.26628(11) 0.08655(11) 0.01396(10) 0.0293 1.0000 Uani . . . . . .
C26 C 0.19143(12) 0.15445(11) 0.02777(11) 0.0302 1.0000 Uani . . . . . .
C27 C 0.18050(15) 0.23058(13) -0.02685(14) 0.0405 1.0000 Uani . . . . . .
C28 C 0.10928(17) 0.29050(14) -0.00775(17) 0.0478 1.0000 Uani . . . . . .
C29 C 0.05039(17) 0.27437(14) 0.06342(17) 0.0492 1.0000 Uani . . . . . .
C30 C 0.06470(15) 0.19728(13) 0.11568(14) 0.0409 1.0000 Uani . . . . . .
C31 C -0.22306(12) -0.00888(16) 0.43799(13) 0.0403 1.0000 Uani . . . . . .
C32 C -0.29682(13) 0.02675(18) 0.50024(15) 0.0487 1.0000 Uani . . . . . .
C33 C -0.31073(18) 0.1224(2) 0.4883(2) 0.0628 1.0000 Uani . . . . . .
C34 C 0.43243(14) 0.04234(16) -0.21163(13) 0.0428 1.0000 Uani . . . . . .
C35 C 0.50093(16) 0.00021(18) -0.27474(14) 0.0495 1.0000 Uani . . . . . .
C36 C 0.4831(2) 0.0361(2) -0.36224(16) 0.0636 1.0000 Uani . . . . . .
C37 C 0.68614(18) 0.5285(2) 0.23255(18) 0.0570 1.0000 Uani . . . . . .
C38 C 0.6964(4) 0.6025(3) 0.1719(3) 0.1147 1.0000 Uani . . . . . .
C39 C 0.8564(2) 0.3209(4) 0.2602(3) 0.0939 1.0000 Uani . . . . . .
C40 C 0.8098(3) 0.2720(4) 0.3299(3) 0.1025 1.0000 Uani . . . . . .
C51 C 0.38279(12) 0.29788(11) 0.43023(10) 0.0301 1.0000 Uani . . . . . .
C52 C 0.42946(13) 0.21740(12) 0.44691(12) 0.0351 1.0000 Uani . . . . . .
C53 C 0.49889(13) 0.19125(12) 0.38882(13) 0.0369 1.0000 Uani . . . . . .
C54 C 0.52129(12) 0.24576(11) 0.31546(12) 0.0326 1.0000 Uani . . . . . .
C55 C 0.47234(10) 0.32576(10) 0.30324(9) 0.0239 1.0000 Uani . . . . . .
C56 C 0.49045(10) 0.39010(10) 0.22876(9) 0.0237 1.0000 Uani . . . . . .
C57 C 0.56570(10) 0.38298(10) 0.16997(10) 0.0269 1.0000 Uani . . . . . .
C58 C 0.57691(11) 0.45074(11) 0.10534(10) 0.0275 1.0000 Uani . . . . . .
C59 C 0.51092(11) 0.52113(11) 0.09944(10) 0.0281 1.0000 Uani . . . . . .
C60 C 0.43775(10) 0.52280(10) 0.16056(9) 0.0244 1.0000 Uani . . . . . .
C61 C 0.36456(10) 0.59405(10) 0.16489(10) 0.0254 1.0000 Uani . . . . . .
C62 C 0.35667(13) 0.66412(11) 0.10282(11) 0.0322 1.0000 Uani . . . . . .
C63 C 0.28436(15) 0.72649(12) 0.11269(13) 0.0386 1.0000 Uani . . . . . .
C64 C 0.22278(14) 0.71752(12) 0.18383(14) 0.0401 1.0000 Uani . . . . . .
C65 C 0.23539(13) 0.64632(12) 0.24381(12) 0.0350 1.0000 Uani . . . . . .
C66 C 0.23124(13) 0.38751(12) 0.22353(12) 0.0349 1.0000 Uani . . . . . .
C67 C 0.16201(16) 0.34986(15) 0.21404(15) 0.0445 1.0000 Uani . . . . . .
C68 C 0.09366(15) 0.34151(15) 0.27844(17) 0.0478 1.0000 Uani . . . . . .
C69 C 0.09429(13) 0.37128(14) 0.35131(15) 0.0405 1.0000 Uani . . . . . .
C70 C 0.16524(11) 0.40873(11) 0.35672(11) 0.0286 1.0000 Uani . . . . . .
C71 C 0.17364(11) 0.44294(11) 0.43092(11) 0.0292 1.0000 Uani . . . . . .
C72 C 0.11626(13) 0.43577(13) 0.50584(12) 0.0379 1.0000 Uani . . . . . .
C73 C 0.13374(16) 0.46973(15) 0.57088(13) 0.0457 1.0000 Uani . U . . . .
C74 C 0.20676(16) 0.50986(14) 0.55869(13) 0.0443 1.0000 Uani . . . . . .
C75 C 0.26149(13) 0.51425(12) 0.48273(11) 0.0338 1.0000 Uani . . . . . .
C76 C 0.34342(14) 0.55066(12) 0.46210(13) 0.0365 1.0000 Uani . U . . . .
C77 C 0.3704(2) 0.59544(16) 0.51371(18) 0.0551 1.0000 Uani . U . . . .
C78 C 0.4485(2) 0.62586(19) 0.4892(2) 0.0663 1.0000 Uani . U . . . .
C79 C 0.4988(2) 0.61219(17) 0.4145(2) 0.0617 1.0000 Uani . U . . . .
C80 C 0.46851(16) 0.56678(15) 0.36531(17) 0.0490 1.0000 Uani . U . . . .
C81 C 0.72313(12) 0.38937(13) 0.05646(13) 0.0367 1.0000 Uani . . . . . .
C82 C 0.79759(14) 0.41432(16) -0.01110(15) 0.0469 1.0000 Uani . . . . . .
C83 C 0.8296(2) 0.4946(2) -0.0025(2) 0.0654 1.0000 Uani . . . . . .
C84 C 0.0255(3) 0.4120(3) 0.6717(2) 0.0658 0.7000 Uani D U . . . .
C85 C -0.0260(5) 0.4257(5) 0.7574(4) 0.0748 0.5000 Uani D U . . . .
C86 C 0.0368(8) 0.3977(9) 0.8177(8) 0.0920 0.3500 Uani D U . . . .
C94 C 0.0758(6) 0.4754(6) 0.7142(5) 0.0568 0.3000 Uani D U . . . .
C95 C 0.0043(5) 0.4466(5) 0.7882(5) 0.0904 0.5000 Uani D U . . . .
C96 C 0.0045(5) 0.3576(4) 0.7872(5) 0.1041 0.6500 Uani D U . . . .
O1 O -0.14505(8) 0.01873(10) 0.45048(8) 0.0368 1.0000 Uani . . . . . .
O2 O 0.45216(11) 0.00159(12) -0.13127(10) 0.0487 1.0000 Uani . . . . . .
O3 O 0.64861(9) 0.45502(9) 0.04701(8) 0.0358 1.0000 Uani . . . . . .
O4 O 0.08400(18) 0.46567(16) 0.64563(13) 0.0841 1.0000 Uani D U . . . .
P1 P 0.41229(3) 0.25940(3) 0.06289(3) 0.0352 1.0000 Uani . . . . . .
P2 P 0.07620(3) 0.74781(3) 0.44320(3) 0.0362 1.0000 Uani . . . . . .
P3 P 0.26053(4) 0.23169(4) 0.67791(4) 0.0474 1.0000 Uani . . . . . .
P4 P 0.74780(16) 0.13150(18) 0.16818(17) 0.0349 0.5000 Uani D . . . . .
P5 P 0.7697(2) 0.1397(2) 0.1728(2) 0.0576 0.5000 Uani D . . . . .
F1 F 0.41017(10) 0.24545(10) 0.16041(8) 0.0512 1.0000 Uani . . . . . .
F2 F 0.41570(17) 0.27517(15) -0.03518(10) 0.0870 1.0000 Uani . . . . . .
F3 F 0.51621(10) 0.24577(13) 0.04843(12) 0.0717 1.0000 Uani . . . . . .
F4 F 0.30847(10) 0.27230(12) 0.07792(12) 0.0645 1.0000 Uani . . . . . .
F5 F 0.41099(14) 0.35831(10) 0.06096(11) 0.0681 1.0000 Uani . . . . . .
F6 F 0.41338(11) 0.16067(9) 0.06630(11) 0.0589 1.0000 Uani . . . . . .
F11 F 0.06195(13) 0.73593(16) 0.54250(10) 0.0789 1.0000 Uani . . . . . .
F12 F 0.08916(11) 0.76253(12) 0.34469(9) 0.0617 1.0000 Uani . . . . . .
F13 F 0.17954(9) 0.72644(11) 0.43974(12) 0.0623 1.0000 Uani . . . . . .
F14 F -0.02701(9) 0.76814(12) 0.44781(10) 0.0605 1.0000 Uani . . . . . .
F15 F 0.08067(13) 0.84558(10) 0.43942(11) 0.0659 1.0000 Uani . . . . . .
F16 F 0.07243(12) 0.65013(10) 0.44696(17) 0.0819 1.0000 Uani . . . . . .
F21 F 0.2790(3) 0.22027(18) 0.76872(15) 0.1095 0.8000 Uani . U . . . .
F22 F 0.24533(19) 0.2418(2) 0.58321(13) 0.0820 0.8000 Uani . U . . . .
F23 F 0.36195(17) 0.2308(2) 0.6444(2) 0.0916 0.8000 Uani . U . . . .
F24 F 0.1586(2) 0.2301(3) 0.7036(3) 0.1168 0.8000 Uani . U . . . .
F25 F 0.2470(3) 0.33089(17) 0.6717(2) 0.0953 0.8000 Uani . U . . . .
F26 F 0.2726(3) 0.13183(17) 0.6843(3) 0.0896 0.8000 Uani . U . . . .
F31 F 0.72072(10) 0.22333(10) 0.19991(11) 0.0615 1.0000 Uani D U . . . .
F32 F 0.7757(3) 0.0423(2) 0.1396(3) 0.0860 0.6500 Uani D U . . . .
F33 F 0.7656(3) 0.1757(2) 0.07476(16) 0.0762 0.6500 Uani D U . . . .
F34 F 0.7317(4) 0.0905(3) 0.2614(2) 0.1148 0.6500 Uani D U . . . .
F35 F 0.84816(18) 0.1332(2) 0.1740(3) 0.0907 0.6500 Uani D U . . . .
F36 F 0.65087(19) 0.1326(3) 0.1611(3) 0.0958 0.6500 Uani D U . . . .
F42 F 0.8304(6) 0.0611(4) 0.1413(5) 0.1184 0.3500 Uani D U . . . .
F43 F 0.7206(6) 0.1550(5) 0.0987(4) 0.1285 0.3500 Uani D U . . . .
F44 F 0.8264(4) 0.1272(3) 0.2475(4) 0.0911 0.3500 Uani D U . . . .
F45 F 0.8383(4) 0.2003(3) 0.1190(4) 0.0990 0.3500 Uani D U . . . .
F46 F 0.7041(5) 0.0871(5) 0.2306(5) 0.1240 0.3500 Uani D U . . . .
F51 F 0.3514(8) 0.2271(7) 0.7123(13) 0.1000 0.2000 Uani . U . . . .
F52 F 0.1786(12) 0.2499(12) 0.6483(14) 0.1247 0.2000 Uani . U . . . .
F53 F 0.2435(11) 0.1497(11) 0.7362(14) 0.1238 0.2000 Uani . U . . . .
F54 F 0.2889(12) 0.3169(10) 0.6330(13) 0.1218 0.2000 Uani . U . . . .
F55 F 0.2112(11) 0.2763(12) 0.7548(11) 0.1282 0.2000 Uani . U . . . .
F56 F 0.3121(11) 0.1753(11) 0.6197(12) 0.1263 0.2000 Uani . U . . . .
H11 H 0.1693 -0.0653 0.0268 0.0488 1.0000 Uiso R . . . . .
H21 H 0.0739 -0.1372 -0.0147 0.0713 1.0000 Uiso R . . . . .
H31 H -0.0540 -0.1651 0.0758 0.0840 1.0000 Uiso R . . . . .
H41 H -0.0860 -0.1160 0.2023 0.0657 1.0000 Uiso R . . . . .
H71 H -0.1108 -0.0573 0.3177 0.0352 1.0000 Uiso R . . . . .
H91 H -0.0126 0.0846 0.4444 0.0330 1.0000 Uiso R . . . . .
H121 H 0.1043 0.1470 0.4425 0.0384 1.0000 Uiso R . . . . .
H131 H 0.2287 0.2102 0.4300 0.0451 1.0000 Uiso R . . . . .
H141 H 0.3371 0.1993 0.3126 0.0443 1.0000 Uiso R . . . . .
H151 H 0.3169 0.1254 0.2096 0.0367 1.0000 Uiso R . . . . .
H161 H 0.2219 -0.1272 0.3291 0.0442 1.0000 Uiso R . . . . .
H171 H 0.3343 -0.2350 0.3586 0.0516 1.0000 Uiso R . . . . .
H181 H 0.4609 -0.2555 0.2598 0.0550 1.0000 Uiso R . . . . .
H191 H 0.4651 -0.1642 0.1287 0.0466 1.0000 Uiso R . . . . .
H221 H 0.4521 -0.0891 0.0069 0.0448 1.0000 Uiso R . . . . .
H241 H 0.3136 0.1214 -0.1080 0.0441 1.0000 Uiso R . . . . .
H271 H 0.2206 0.2415 -0.0772 0.0525 1.0000 Uiso R . . . . .
H281 H 0.1019 0.3429 -0.0417 0.0619 1.0000 Uiso R . . . . .
H291 H 0.0018 0.3129 0.0775 0.0632 1.0000 Uiso R . . . . .
H301 H 0.0241 0.1851 0.1643 0.0528 1.0000 Uiso R . . . . .
H311 H -0.2163 -0.0710 0.4480 0.0515 1.0000 Uiso R . . . . .
H312 H -0.2359 0.0149 0.3816 0.0507 1.0000 Uiso R . . . . .
H321 H -0.2841 0.0029 0.5571 0.0602 1.0000 Uiso R . . . . .
H322 H -0.3498 0.0085 0.4921 0.0604 1.0000 Uiso R . . . . .
H331 H -0.3643 0.1425 0.5242 0.0950 1.0000 Uiso R . . . . .
H332 H -0.2598 0.1418 0.5003 0.0949 1.0000 Uiso R . . . . .
H333 H -0.3165 0.1428 0.4301 0.0950 1.0000 Uiso R . . . . .
H341 H 0.4344 0.1040 -0.2171 0.0544 1.0000 Uiso R . . . . .
H342 H 0.3720 0.0341 -0.2161 0.0544 1.0000 Uiso R . . . . .
H351 H 0.5577 0.0114 -0.2699 0.0623 1.0000 Uiso R . . . . .
H352 H 0.4987 -0.0604 -0.2656 0.0616 1.0000 Uiso R . . . . .
H361 H 0.5276 0.0079 -0.4039 0.0962 1.0000 Uiso R . . . . .
H362 H 0.4853 0.0979 -0.3723 0.0965 1.0000 Uiso R . . . . .
H363 H 0.4239 0.0253 -0.3641 0.0965 1.0000 Uiso R . . . . .
H381 H 0.7580 0.6095 0.1614 0.1853 1.0000 Uiso R . . . . .
H382 H 0.6606 0.6506 0.1933 0.1852 1.0000 Uiso R . . . . .
H383 H 0.6786 0.5956 0.1209 0.1849 1.0000 Uiso R . . . . .
H401 H 0.8317 0.2130 0.3264 0.1515 1.0000 Uiso R . . . . .
H402 H 0.8228 0.2865 0.3794 0.1511 1.0000 Uiso R . . . . .
H403 H 0.7475 0.2851 0.3277 0.1510 1.0000 Uiso R . . . . .
H511 H 0.3343 0.3162 0.4699 0.0380 1.0000 Uiso R . . . . .
H521 H 0.4131 0.1813 0.4984 0.0443 1.0000 Uiso R . . . . .
H531 H 0.5313 0.1363 0.3986 0.0453 1.0000 Uiso R . . . . .
H541 H 0.5685 0.2286 0.2757 0.0392 1.0000 Uiso R . . . . .
H571 H 0.6082 0.3344 0.1736 0.0334 1.0000 Uiso R . . . . .
H591 H 0.5169 0.5656 0.0553 0.0339 1.0000 Uiso R . . . . .
H621 H 0.3999 0.6689 0.0548 0.0389 1.0000 Uiso R . . . . .
H631 H 0.2770 0.7743 0.0718 0.0468 1.0000 Uiso R . . . . .
H641 H 0.1738 0.7582 0.1919 0.0479 1.0000 Uiso R . . . . .
H651 H 0.1939 0.6395 0.2934 0.0423 1.0000 Uiso R . . . . .
H661 H 0.2789 0.3937 0.1793 0.0452 1.0000 Uiso R . . . . .
H671 H 0.1613 0.3318 0.1639 0.0571 1.0000 Uiso R . . . . .
H681 H 0.0463 0.3164 0.2735 0.0620 1.0000 Uiso R . . . . .
H691 H 0.0479 0.3664 0.3951 0.0487 1.0000 Uiso R . . . . .
H721 H 0.0659 0.4082 0.5137 0.0446 1.0000 Uiso R . . . . .
H741 H 0.2171 0.5327 0.6031 0.0536 1.0000 Uiso R . . . . .
H771 H 0.3366 0.6048 0.5645 0.0723 1.0000 Uiso R . . . . .
H781 H 0.4683 0.6563 0.5233 0.0861 1.0000 Uiso R . . . . .
H791 H 0.5525 0.6318 0.3967 0.0814 1.0000 Uiso R . . . . .
H801 H 0.5024 0.5568 0.3127 0.0631 1.0000 Uiso R . . . . .
H811 H 0.7390 0.3870 0.1114 0.0438 1.0000 Uiso R . . . . .
H812 H 0.7071 0.3348 0.0528 0.0442 1.0000 Uiso R . . . . .
H821 H 0.8462 0.3674 -0.0077 0.0569 1.0000 Uiso R . . . . .
H822 H 0.7785 0.4219 -0.0655 0.0570 1.0000 Uiso R . . . . .
H831 H 0.8778 0.5069 -0.0469 0.1020 1.0000 Uiso R . . . . .
H832 H 0.8491 0.4874 0.0509 0.1019 1.0000 Uiso R . . . . .
H833 H 0.7818 0.5407 -0.0068 0.1022 1.0000 Uiso R . . . . .
H841 H 0.0556 0.3548 0.6752 0.0761 0.7000 Uiso R . . . . .
H842 H -0.0144 0.4212 0.6325 0.0761 0.7000 Uiso R . . . . .
H851 H -0.0494 0.4845 0.7571 0.0859 0.5000 Uiso R . . . . .
H852 H -0.0729 0.3926 0.7722 0.0859 0.5000 Uiso R . . . . .
H861 H 0.0071 0.4053 0.8726 0.1090 0.3500 Uiso R . . . . .
H862 H 0.0837 0.4310 0.8021 0.1090 0.3500 Uiso R . . . . .
H863 H 0.0601 0.3390 0.8172 0.1090 0.3500 Uiso R . . . . .
H941 H 0.0698 0.5356 0.7116 0.0683 0.3000 Uiso R . . . . .
H942 H 0.1303 0.4491 0.7318 0.0683 0.3000 Uiso R . . . . .
H951 H 0.0186 0.4541 0.8399 0.1133 0.5000 Uiso R . . . . .
H952 H -0.0519 0.4786 0.7808 0.1133 0.5000 Uiso R . . . . .
H961 H -0.0385 0.3366 0.8318 0.1275 0.6500 Uiso R . . . . .
H962 H 0.0612 0.3264 0.7942 0.1275 0.6500 Uiso R . . . . .
H963 H -0.0092 0.3509 0.7350 0.1275 0.6500 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.02504(9) 0.02600(10) 0.02052(9) -0.00738(7) -0.00148(7) -0.00643(7)
Co2 0.02347(9) 0.02351(9) 0.02041(9) -0.00327(7) -0.00233(7) -0.00650(7)
N1 0.0295(6) 0.0326(7) 0.0269(6) -0.0116(5) -0.0025(5) -0.0074(5)
N2 0.0235(5) 0.0277(6) 0.0224(5) -0.0073(4) -0.0019(4) -0.0075(4)
N3 0.0251(5) 0.0268(6) 0.0231(5) -0.0043(4) -0.0011(4) -0.0078(5)
N4 0.0317(6) 0.0273(6) 0.0279(6) -0.0052(5) -0.0041(5) -0.0062(5)
N5 0.0303(6) 0.0268(6) 0.0261(6) -0.0040(5) -0.0057(5) -0.0080(5)
N6 0.0386(7) 0.0296(7) 0.0303(7) -0.0081(5) -0.0103(6) -0.0039(6)
N7 0.0262(6) 0.0267(6) 0.0230(5) -0.0033(4) -0.0032(4) -0.0084(5)
N8 0.0242(5) 0.0233(5) 0.0225(5) -0.0022(4) -0.0039(4) -0.0047(4)
N9 0.0290(6) 0.0252(6) 0.0266(6) -0.0051(5) -0.0020(5) -0.0033(5)
N10 0.0290(6) 0.0284(6) 0.0257(6) -0.0045(5) -0.0051(5) -0.0055(5)
N11 0.0323(6) 0.0268(6) 0.0260(6) -0.0054(5) -0.0066(5) -0.0038(5)
N12 0.0404(8) 0.0307(7) 0.0395(8) -0.0003(6) -0.0161(6) -0.0106(6)
N37 0.107(2) 0.083(2) 0.0652(17) -0.0144(15) -0.0377(17) -0.0123(18)
N39 0.0572(19) 0.197(5) 0.116(3) -0.051(3) -0.013(2) -0.028(2)
C1 0.0392(9) 0.0492(11) 0.0337(8) -0.0223(8) -0.0006(7) -0.0087(8)
C2 0.0507(12) 0.0786(17) 0.0486(12) -0.0400(12) -0.0043(10) -0.0166(12)
C3 0.0556(14) 0.092(2) 0.0624(15) -0.0476(15) -0.0039(12) -0.0326(14)
C4 0.0407(10) 0.0696(15) 0.0496(12) -0.0309(11) -0.0001(9) -0.0270(10)
C5 0.0270(7) 0.0352(8) 0.0300(7) -0.0118(6) -0.0034(5) -0.0106(6)
C6 0.0241(6) 0.0296(7) 0.0248(6) -0.0064(5) -0.0038(5) -0.0083(5)
C7 0.0251(6) 0.0372(8) 0.0256(7) -0.0047(6) -0.0021(5) -0.0119(6)
C8 0.0227(6) 0.0374(8) 0.0224(6) -0.0025(6) -0.0014(5) -0.0083(6)
C9 0.0248(6) 0.0341(7) 0.0218(6) -0.0067(5) -0.0011(5) -0.0068(5)
C10 0.0227(6) 0.0261(6) 0.0206(6) -0.0046(5) -0.0018(5) -0.0068(5)
C11 0.0232(6) 0.0253(6) 0.0215(6) -0.0047(5) -0.0033(5) -0.0061(5)
C12 0.0323(7) 0.0344(8) 0.0260(7) -0.0096(6) -0.0030(6) -0.0108(6)
C13 0.0406(9) 0.0380(9) 0.0323(8) -0.0095(7) -0.0076(7) -0.0172(7)
C14 0.0352(8) 0.0390(9) 0.0337(8) -0.0045(7) -0.0065(7) -0.0184(7)
C15 0.0282(7) 0.0334(8) 0.0293(7) -0.0029(6) -0.0023(6) -0.0127(6)
C16 0.0399(9) 0.0332(8) 0.0323(8) -0.0007(6) -0.0053(7) -0.0085(7)
C17 0.0472(11) 0.0374(10) 0.0408(10) 0.0068(8) -0.0114(8) -0.0076(8)
C18 0.0445(11) 0.0341(9) 0.0539(12) 0.0036(8) -0.0112(9) 0.0004(8)
C19 0.0338(8) 0.0336(8) 0.0443(10) -0.0035(7) -0.0032(7) -0.0016(7)
C20 0.0305(7) 0.0261(7) 0.0328(7) -0.0063(6) -0.0041(6) -0.0070(6)
C21 0.0302(7) 0.0295(7) 0.0290(7) -0.0066(6) -0.0023(6) -0.0088(6)
C22 0.0342(8) 0.0395(9) 0.0329(8) -0.0068(7) -0.0007(7) -0.0053(7)
C23 0.0361(8) 0.0467(10) 0.0287(8) -0.0070(7) -0.0006(6) -0.0116(7)
C24 0.0380(9) 0.0431(9) 0.0244(7) -0.0004(6) -0.0058(6) -0.0137(7)
C25 0.0324(7) 0.0338(8) 0.0251(7) -0.0034(6) -0.0079(6) -0.0116(6)
C26 0.0350(8) 0.0302(7) 0.0297(7) -0.0043(6) -0.0122(6) -0.0097(6)
C27 0.0472(10) 0.0342(9) 0.0442(10) 0.0030(7) -0.0195(8) -0.0134(8)
C28 0.0589(13) 0.0305(9) 0.0591(14) -0.0002(9) -0.0293(11) -0.0066(9)
C29 0.0557(13) 0.0369(10) 0.0610(14) -0.0190(10) -0.0271(11) 0.0082(9)
C30 0.0449(10) 0.0379(9) 0.0413(10) -0.0139(8) -0.0126(8) 0.0037(8)
C31 0.0265(7) 0.0631(13) 0.0334(8) -0.0079(8) 0.0000(6) -0.0167(8)
C32 0.0259(8) 0.0759(16) 0.0451(11) -0.0138(11) 0.0029(7) -0.0143(9)
C33 0.0404(12) 0.0796(19) 0.0683(17) -0.0196(15) -0.0110(11) 0.0014(12)
C34 0.0380(9) 0.0567(12) 0.0299(8) -0.0020(8) -0.0025(7) -0.0052(9)
C35 0.0456(11) 0.0624(14) 0.0342(10) -0.0079(9) 0.0022(8) -0.0004(10)
C36 0.0683(17) 0.0738(18) 0.0385(12) -0.0059(12) 0.0061(11) -0.0025(14)
C37 0.0521(13) 0.0757(18) 0.0511(14) -0.0233(13) -0.0090(11) -0.0156(12)
C38 0.189(6) 0.101(3) 0.065(2) -0.013(2) 0.001(3) -0.073(4)
C39 0.0476(17) 0.155(4) 0.092(3) -0.049(3) -0.0242(18) -0.004(2)
C40 0.094(3) 0.147(4) 0.074(3) -0.034(3) -0.035(2) 0.003(3)
C51 0.0336(8) 0.0342(8) 0.0240(6) -0.0014(6) -0.0036(6) -0.0139(6)
C52 0.0428(9) 0.0341(8) 0.0301(8) 0.0057(6) -0.0119(7) -0.0153(7)
C53 0.0394(9) 0.0296(8) 0.0403(9) 0.0049(7) -0.0124(7) -0.0061(7)
C54 0.0301(7) 0.0283(7) 0.0361(8) 0.0008(6) -0.0050(6) -0.0020(6)
C55 0.0237(6) 0.0260(6) 0.0226(6) -0.0020(5) -0.0045(5) -0.0062(5)
C56 0.0242(6) 0.0243(6) 0.0234(6) -0.0031(5) -0.0040(5) -0.0058(5)
C57 0.0251(6) 0.0276(7) 0.0269(7) -0.0040(5) -0.0016(5) -0.0037(5)
C58 0.0267(7) 0.0304(7) 0.0241(6) -0.0036(5) -0.0003(5) -0.0055(5)
C59 0.0310(7) 0.0280(7) 0.0235(6) -0.0007(5) -0.0019(5) -0.0055(6)
C60 0.0263(6) 0.0236(6) 0.0229(6) -0.0022(5) -0.0027(5) -0.0059(5)
C61 0.0283(7) 0.0234(6) 0.0242(6) -0.0031(5) -0.0031(5) -0.0051(5)
C62 0.0390(8) 0.0274(7) 0.0281(7) 0.0005(6) -0.0045(6) -0.0053(6)
C63 0.0489(10) 0.0252(7) 0.0400(9) 0.0000(7) -0.0125(8) -0.0007(7)
C64 0.0433(10) 0.0287(8) 0.0457(10) -0.0095(7) -0.0086(8) 0.0063(7)
C65 0.0360(8) 0.0306(8) 0.0359(8) -0.0098(7) -0.0008(7) 0.0010(6)
C66 0.0409(9) 0.0372(9) 0.0298(8) -0.0100(7) -0.0093(7) -0.0054(7)
C67 0.0488(11) 0.0468(11) 0.0465(11) -0.0180(9) -0.0191(9) -0.0061(9)
C68 0.0385(10) 0.0481(12) 0.0658(15) -0.0164(10) -0.0181(10) -0.0119(9)
C69 0.0306(8) 0.0415(10) 0.0513(11) -0.0091(8) -0.0037(8) -0.0115(7)
C70 0.0273(7) 0.0267(7) 0.0313(7) -0.0036(6) -0.0035(6) -0.0049(5)
C71 0.0307(7) 0.0274(7) 0.0274(7) -0.0030(5) -0.0019(6) -0.0028(6)
C72 0.0378(9) 0.0366(9) 0.0331(8) -0.0033(7) 0.0042(7) -0.0023(7)
C73 0.0549(12) 0.0452(11) 0.0283(8) -0.0064(8) 0.0039(8) 0.0046(9)
C74 0.0587(13) 0.0437(10) 0.0291(8) -0.0133(8) -0.0094(8) 0.0063(9)
C75 0.0435(9) 0.0307(8) 0.0283(7) -0.0080(6) -0.0120(7) 0.0014(7)
C76 0.0476(10) 0.0296(8) 0.0371(9) -0.0076(7) -0.0203(8) -0.0019(7)
C77 0.0714(16) 0.0497(12) 0.0569(14) -0.0193(11) -0.0329(12) -0.0072(11)
C78 0.0824(18) 0.0535(14) 0.0815(18) -0.0117(13) -0.0499(15) -0.0185(13)
C79 0.0604(15) 0.0475(12) 0.0876(19) 0.0082(12) -0.0409(14) -0.0246(11)
C80 0.0450(11) 0.0450(11) 0.0609(14) 0.0057(10) -0.0201(10) -0.0195(9)
C81 0.0297(8) 0.0403(9) 0.0362(9) -0.0068(7) 0.0023(6) -0.0021(7)
C82 0.0317(9) 0.0557(13) 0.0480(12) -0.0114(10) 0.0097(8) -0.0060(8)
C83 0.0516(14) 0.0763(19) 0.0696(18) -0.0110(15) 0.0047(13) -0.0292(14)
C84 0.069(2) 0.092(3) 0.0298(14) -0.0057(16) 0.0157(15) -0.022(2)
C85 0.075(4) 0.092(4) 0.047(3) -0.006(3) 0.001(3) -0.002(3)
C86 0.076(6) 0.096(6) 0.100(7) -0.026(5) -0.031(5) 0.027(5)
C94 0.061(4) 0.062(4) 0.047(4) -0.014(3) -0.006(3) -0.006(4)
C95 0.093(4) 0.099(5) 0.092(4) 0.001(4) -0.059(4) -0.018(4)
C96 0.112(5) 0.092(4) 0.114(5) -0.031(4) -0.067(4) 0.037(4)
O1 0.0250(5) 0.0614(9) 0.0257(5) -0.0086(6) 0.0026(4) -0.0161(6)
O2 0.0399(7) 0.0679(11) 0.0313(7) -0.0026(7) 0.0008(6) -0.0022(7)
O3 0.0304(6) 0.0383(7) 0.0314(6) -0.0003(5) 0.0053(5) -0.0020(5)
O4 0.1033(18) 0.0822(15) 0.0393(9) -0.0077(10) 0.0269(11) 0.0153(13)
P1 0.0393(2) 0.0393(2) 0.0272(2) -0.00461(17) -0.00015(17) -0.01244(19)
P2 0.0338(2) 0.0378(2) 0.0355(2) -0.00551(18) -0.00057(18) -0.00656(18)
P3 0.0515(3) 0.0474(3) 0.0348(3) 0.0055(2) -0.0023(2) -0.0024(2)
P4 0.0382(8) 0.0349(7) 0.0286(5) -0.0061(4) -0.0047(6) 0.0033(6)
P5 0.0652(18) 0.0509(11) 0.0466(11) 0.0005(8) -0.0030(11) 0.0028(11)
F1 0.0614(8) 0.0658(9) 0.0299(6) 0.0012(6) -0.0060(5) -0.0296(7)
F2 0.1295(19) 0.1027(15) 0.0278(7) -0.0112(8) -0.0139(9) -0.0124(13)
F3 0.0402(7) 0.0924(13) 0.0793(12) -0.0137(10) 0.0148(7) -0.0270(8)
F4 0.0405(7) 0.0794(11) 0.0802(11) -0.0314(9) -0.0186(7) 0.0021(7)
F5 0.1057(14) 0.0398(7) 0.0541(9) 0.0013(6) 0.0051(9) -0.0264(8)
F6 0.0563(8) 0.0439(7) 0.0781(11) -0.0241(7) 0.0046(7) -0.0125(6)
F11 0.0700(11) 0.1303(18) 0.0355(7) 0.0136(9) -0.0093(7) -0.0395(11)
F12 0.0643(9) 0.0801(11) 0.0360(7) -0.0224(7) 0.0035(6) 0.0033(8)
F13 0.0344(6) 0.0670(10) 0.0804(11) 0.0034(8) -0.0063(7) -0.0134(6)
F14 0.0345(6) 0.0892(12) 0.0560(9) -0.0236(8) -0.0029(6) 0.0034(7)
F15 0.0872(12) 0.0441(8) 0.0663(10) -0.0242(7) 0.0058(9) -0.0123(8)
F16 0.0607(10) 0.0384(8) 0.147(2) -0.0082(10) -0.0154(11) -0.0160(7)
F21 0.221(4) 0.0673(15) 0.0374(10) -0.0018(10) -0.0447(17) 0.004(2)
F22 0.0848(16) 0.126(2) 0.0402(10) 0.0116(12) -0.0170(11) -0.0487(16)
F23 0.0513(13) 0.133(3) 0.101(2) -0.036(2) -0.0119(14) -0.0220(14)
F24 0.0656(16) 0.135(3) 0.115(3) 0.016(2) 0.0340(17) -0.0127(17)
F25 0.133(3) 0.0447(12) 0.099(2) 0.0060(13) -0.040(2) 0.0140(15)
F26 0.123(3) 0.0495(13) 0.109(2) -0.0154(14) -0.054(2) -0.0052(14)
F31 0.0554(9) 0.0561(9) 0.0669(10) -0.0149(7) -0.0101(7) 0.0131(7)
F32 0.108(3) 0.0520(16) 0.097(2) -0.0306(16) -0.008(2) 0.0031(17)
F33 0.101(2) 0.0681(18) 0.0368(12) -0.0021(12) 0.0054(14) 0.0217(17)
F34 0.191(5) 0.079(2) 0.0405(15) 0.0182(15) 0.006(2) 0.015(3)
F35 0.0498(15) 0.103(3) 0.127(3) -0.048(2) -0.0379(17) 0.0229(15)
F36 0.0560(16) 0.118(3) 0.128(3) -0.061(2) -0.0081(18) -0.0138(17)
F42 0.187(8) 0.054(3) 0.092(5) -0.019(3) -0.014(5) 0.037(4)
F43 0.194(9) 0.126(6) 0.093(5) -0.001(4) -0.096(6) -0.033(6)
F44 0.107(5) 0.065(3) 0.099(4) -0.005(3) -0.057(4) 0.028(3)
F45 0.090(4) 0.069(3) 0.108(5) -0.011(3) 0.049(4) -0.003(3)
F46 0.150(7) 0.105(5) 0.120(7) 0.012(5) 0.003(6) -0.085(5)
F51 0.068(5) 0.067(5) 0.157(9) -0.007(6) -0.018(6) 0.000(4)
F52 0.100(7) 0.129(8) 0.149(9) -0.006(7) -0.062(7) -0.002(6)
F53 0.106(7) 0.094(7) 0.154(9) 0.028(7) -0.005(7) -0.035(6)
F54 0.122(8) 0.077(6) 0.145(9) 0.017(7) -0.006(7) -0.013(6)
F55 0.103(7) 0.138(8) 0.125(8) -0.043(7) 0.013(6) 0.022(7)
F56 0.121(8) 0.110(7) 0.143(9) -0.043(7) 0.012(7) -0.015(7)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2692(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.1331(14) yes
Co1 . N2 . 2.0147(13) yes
Co1 . N3 . 2.1214(13) yes
Co1 . N4 . 2.1751(15) yes
Co1 . N5 . 2.0282(15) yes
Co1 . N6 . 2.1751(16) yes
Co2 . N7 . 2.1332(14) yes
Co2 . N8 . 1.9762(13) yes
Co2 . N9 . 2.1190(14) yes
Co2 . N10 . 2.0982(14) yes
Co2 . N11 . 1.9693(15) yes
Co2 . N12 . 2.1161(16) yes
N1 . C1 . 1.338(2) yes
N1 . C5 . 1.349(2) yes
N2 . C6 . 1.3392(19) yes
N2 . C10 . 1.3481(19) yes
N3 . C11 . 1.3527(19) yes
N3 . C15 . 1.339(2) yes
N4 . C16 . 1.340(2) yes
N4 . C20 . 1.351(2) yes
N5 . C21 . 1.349(2) yes
N5 . C25 . 1.339(2) yes
N6 . C26 . 1.353(2) yes
N6 . C30 . 1.338(3) yes
N7 . C51 . 1.344(2) yes
N7 . C55 . 1.351(2) yes
N8 . C56 . 1.339(2) yes
N8 . C60 . 1.346(2) yes
N9 . C61 . 1.351(2) yes
N9 . C65 . 1.341(2) yes
N10 . C66 . 1.337(2) yes
N10 . C70 . 1.354(2) yes
N11 . C71 . 1.339(2) yes
N11 . C75 . 1.347(2) yes
N12 . C76 . 1.350(3) yes
N12 . C80 . 1.341(3) yes
N37 . C37 . 1.120(4) yes
N39 . C39 . 1.153(7) yes
C1 . C2 . 1.382(3) yes
C1 . H11 . 0.949 no
C2 . C3 . 1.365(4) yes
C2 . H21 . 0.941 no
C3 . C4 . 1.385(3) yes
C3 . H31 . 0.948 no
C4 . C5 . 1.381(2) yes
C4 . H41 . 0.933 no
C5 . C6 . 1.479(2) yes
C6 . C7 . 1.384(2) yes
C7 . C8 . 1.393(2) yes
C7 . H71 . 0.927 no
C8 . C9 . 1.399(2) yes
C8 . O1 . 1.3420(19) yes
C9 . C10 . 1.380(2) yes
C9 . H91 . 0.955 no
C10 . C11 . 1.478(2) yes
C11 . C12 . 1.388(2) yes
C12 . C13 . 1.391(2) yes
C12 . H121 . 0.937 no
C13 . C14 . 1.377(3) yes
C13 . H131 . 0.943 no
C14 . C15 . 1.387(3) yes
C14 . H141 . 0.944 no
C15 . H151 . 0.963 no
C16 . C17 . 1.387(3) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.377(3) yes
C17 . H171 . 0.924 no
C18 . C19 . 1.385(3) yes
C18 . H181 . 0.967 no
C19 . C20 . 1.391(3) yes
C19 . H191 . 0.946 no
C20 . C21 . 1.479(2) yes
C21 . C22 . 1.378(2) yes
C22 . C23 . 1.398(3) yes
C22 . H221 . 0.957 no
C23 . C24 . 1.393(3) yes
C23 . O2 . 1.341(2) yes
C24 . C25 . 1.392(3) yes
C24 . H241 . 0.928 no
C25 . C26 . 1.478(3) yes
C26 . C27 . 1.393(3) yes
C27 . C28 . 1.376(3) yes
C27 . H271 . 0.955 no
C28 . C29 . 1.370(4) yes
C28 . H281 . 0.929 no
C29 . C30 . 1.391(3) yes
C29 . H291 . 0.921 no
C30 . H301 . 0.942 no
C31 . C32 . 1.509(3) yes
C31 . O1 . 1.443(2) yes
C31 . H311 . 0.981 no
C31 . H312 . 0.985 no
C32 . C33 . 1.511(4) yes
C32 . H321 . 0.993 no
C32 . H322 . 0.975 no
C33 . H331 . 0.978 no
C33 . H332 . 0.977 no
C33 . H333 . 0.976 no
C34 . C35 . 1.518(3) yes
C34 . O2 . 1.435(3) yes
C34 . H341 . 0.994 no
C34 . H342 . 1.003 no
C35 . C36 . 1.517(4) yes
C35 . H351 . 0.965 no
C35 . H352 . 0.975 no
C36 . H361 . 1.000 no
C36 . H362 . 0.992 no
C36 . H363 . 0.986 no
C37 . C38 . 1.427(5) yes
C38 . H381 . 0.976 no
C38 . H382 . 0.962 no
C38 . H383 . 0.971 no
C39 . C40 . 1.431(7) yes
C40 . H401 . 0.968 no
C40 . H402 . 0.962 no
C40 . H403 . 0.971 no
C51 . C52 . 1.386(3) yes
C51 . H511 . 0.952 no
C52 . C53 . 1.375(3) yes
C52 . H521 . 0.960 no
C53 . C54 . 1.390(3) yes
C53 . H531 . 0.947 no
C54 . C55 . 1.387(2) yes
C54 . H541 . 0.934 no
C55 . C56 . 1.479(2) yes
C56 . C57 . 1.386(2) yes
C57 . C58 . 1.395(2) yes
C57 . H571 . 0.939 no
C58 . C59 . 1.402(2) yes
C58 . O3 . 1.343(2) yes
C59 . C60 . 1.382(2) yes
C59 . H591 . 0.930 no
C60 . C61 . 1.481(2) yes
C61 . C62 . 1.388(2) yes
C62 . C63 . 1.388(3) yes
C62 . H621 . 0.945 no
C63 . C64 . 1.380(3) yes
C63 . H631 . 0.936 no
C64 . C65 . 1.387(3) yes
C64 . H641 . 0.927 no
C65 . H651 . 0.950 no
C66 . C67 . 1.389(3) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.371(4) yes
C67 . H671 . 0.935 no
C68 . C69 . 1.386(3) yes
C68 . H681 . 0.936 no
C69 . C70 . 1.389(3) yes
C69 . H691 . 0.931 no
C70 . C71 . 1.479(2) yes
C71 . C72 . 1.389(2) yes
C72 . C73 . 1.391(3) yes
C72 . H721 . 0.956 no
C73 . C74 . 1.386(4) yes
C73 . O4 . 1.332(3) yes
C74 . C75 . 1.382(3) yes
C74 . H741 . 0.936 no
C75 . C76 . 1.470(3) yes
C76 . C77 . 1.388(3) yes
C77 . C78 . 1.369(4) yes
C77 . H771 . 0.930 no
C78 . C79 . 1.372(5) yes
C78 . H781 . 0.942 no
C79 . C80 . 1.392(4) yes
C79 . H791 . 0.933 no
C80 . H801 . 0.958 no
C81 . C82 . 1.515(3) yes
C81 . O3 . 1.447(2) yes
C81 . H811 . 0.981 no
C81 . H812 . 0.979 no
C82 . C83 . 1.520(4) yes
C82 . H821 . 0.980 no
C82 . H822 . 0.984 no
C83 . H831 . 0.972 no
C83 . H832 . 0.971 no
C83 . H833 . 0.964 no
C84 . C85 . 1.532(6) yes
C84 . O4 . 1.339(5) yes
C84 . H841 . 0.960 no
C84 . H842 . 0.960 no
C85 . C86 . 1.492(8) yes
C85 . H851 . 0.960 no
C85 . H852 . 0.960 no
C86 . H861 . 0.960 no
C86 . H862 . 0.960 no
C86 . H863 . 0.960 no
C86 . H962 . 1.264 no
C94 . C95 . 1.562(8) yes
C94 . O4 . 1.157(8) yes
C94 . H941 . 0.960 no
C94 . H942 . 0.960 no
C95 . C96 . 1.449(8) yes
C95 . H951 . 0.960 no
C95 . H952 . 0.960 no
C96 . H961 . 0.960 no
C96 . H962 . 0.960 no
C96 . H963 . 0.960 no
P1 . F1 . 1.5847(14) yes
P1 . F2 . 1.5900(16) yes
P1 . F3 . 1.5886(17) yes
P1 . F4 . 1.5873(16) yes
P1 . F5 . 1.5980(16) yes
P1 . F6 . 1.5916(15) yes
P2 . F11 . 1.5983(17) yes
P2 . F12 . 1.5846(15) yes
P2 . F13 . 1.5936(15) yes
P2 . F14 . 1.5888(15) yes
P2 . F15 . 1.5918(16) yes
P2 . F16 . 1.5880(17) yes
P3 . F21 . 1.558(2) yes
P3 . F22 . 1.607(2) yes
P3 . F23 . 1.587(3) yes
P3 . F24 . 1.584(3) yes
P3 . F25 . 1.574(3) yes
P3 . F26 . 1.585(3) yes
P3 . F51 . 1.622(14) yes
P3 . F52 . 1.428(14) yes
P3 . F53 . 1.524(14) yes
P3 . F54 . 1.542(16) yes
P3 . F55 . 1.590(15) yes
P3 . F56 . 1.483(15) yes
P4 . F31 . 1.633(3) yes
P4 . F32 . 1.572(4) yes
P4 . F33 . 1.575(4) yes
P4 . F34 . 1.556(4) yes
P4 . F35 . 1.607(3) yes
P4 . F36 . 1.549(4) yes
P5 . F42 . 1.562(6) yes
P5 . F43 . 1.532(6) yes
P5 . F44 . 1.621(5) yes
P5 . F45 . 1.619(5) yes
P5 . F46 . 1.532(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 76.93(5) yes
N1 . Co1 . N3 . 153.82(5) yes
N2 . Co1 . N3 . 76.91(5) yes
N1 . Co1 . N4 . 96.27(6) yes
N2 . Co1 . N4 . 105.53(6) yes
N3 . Co1 . N4 . 91.71(5) yes
N1 . Co1 . N5 . 98.39(5) yes
N2 . Co1 . N5 . 175.09(5) yes
N3 . Co1 . N5 . 107.73(5) yes
N4 . Co1 . N5 . 76.26(6) yes
N1 . Co1 . N6 . 92.34(6) yes
N2 . Co1 . N6 . 102.10(6) yes
N3 . Co1 . N6 . 92.05(5) yes
N4 . Co1 . N6 . 152.25(6) yes
N5 . Co1 . N6 . 76.41(6) yes
N7 . Co2 . N8 . 77.63(5) yes
N7 . Co2 . N9 . 155.51(5) yes
N8 . Co2 . N9 . 77.92(5) yes
N7 . Co2 . N10 . 91.34(5) yes
N8 . Co2 . N10 . 104.65(5) yes
N9 . Co2 . N10 . 93.47(6) yes
N7 . Co2 . N11 . 98.03(6) yes
N8 . Co2 . N11 . 174.79(6) yes
N9 . Co2 . N11 . 106.45(6) yes
N10 . Co2 . N11 . 78.15(6) yes
N7 . Co2 . N12 . 94.14(6) yes
N8 . Co2 . N12 . 99.45(6) yes
N9 . Co2 . N12 . 91.20(6) yes
N10 . Co2 . N12 . 155.89(6) yes
N11 . Co2 . N12 . 77.84(6) yes
Co1 . N1 . C1 . 126.75(13) yes
Co1 . N1 . C5 . 114.67(10) yes
C1 . N1 . C5 . 118.52(15) yes
Co1 . N2 . C6 . 119.97(10) yes
Co1 . N2 . C10 . 119.89(10) yes
C6 . N2 . C10 . 120.01(13) yes
Co1 . N3 . C11 . 115.28(10) yes
Co1 . N3 . C15 . 126.03(11) yes
C11 . N3 . C15 . 118.68(14) yes
Co1 . N4 . C16 . 127.16(13) yes
Co1 . N4 . C20 . 114.42(12) yes
C16 . N4 . C20 . 118.38(16) yes
Co1 . N5 . C21 . 119.72(11) yes
Co1 . N5 . C25 . 119.81(12) yes
C21 . N5 . C25 . 119.49(15) yes
Co1 . N6 . C26 . 113.51(12) yes
Co1 . N6 . C30 . 127.28(14) yes
C26 . N6 . C30 . 118.87(17) yes
Co2 . N7 . C51 . 127.34(12) yes
Co2 . N7 . C55 . 113.87(10) yes
C51 . N7 . C55 . 118.63(15) yes
Co2 . N8 . C56 . 119.98(10) yes
Co2 . N8 . C60 . 119.54(11) yes
C56 . N8 . C60 . 120.00(13) yes
Co2 . N9 . C61 . 114.16(11) yes
Co2 . N9 . C65 . 127.25(12) yes
C61 . N9 . C65 . 118.59(15) yes
Co2 . N10 . C66 . 127.11(13) yes
Co2 . N10 . C70 . 114.04(11) yes
C66 . N10 . C70 . 118.83(15) yes
Co2 . N11 . C71 . 119.72(11) yes
Co2 . N11 . C75 . 119.95(13) yes
C71 . N11 . C75 . 119.77(16) yes
Co2 . N12 . C76 . 113.91(13) yes
Co2 . N12 . C80 . 127.48(17) yes
C76 . N12 . C80 . 118.58(19) yes
N1 . C1 . C2 . 122.63(19) yes
N1 . C1 . H11 . 117.6 no
C2 . C1 . H11 . 119.7 no
C1 . C2 . C3 . 118.3(2) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 121.2 no
C2 . C3 . C4 . 120.3(2) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 119.3 no
C3 . C4 . C5 . 118.3(2) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 121.5 no
C4 . C5 . N1 . 121.94(16) yes
C4 . C5 . C6 . 123.13(16) yes
N1 . C5 . C6 . 114.90(13) yes
C5 . C6 . N2 . 113.53(13) yes
C5 . C6 . C7 . 124.20(14) yes
N2 . C6 . C7 . 122.21(14) yes
C6 . C7 . C8 . 117.83(14) yes
C6 . C7 . H71 . 121.5 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 120.07(14) yes
C7 . C8 . O1 . 124.59(15) yes
C9 . C8 . O1 . 115.33(15) yes
C8 . C9 . C10 . 118.31(14) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 121.3 no
C9 . C10 . N2 . 121.56(13) yes
C9 . C10 . C11 . 125.13(13) yes
N2 . C10 . C11 . 113.29(12) yes
C10 . C11 . N3 . 114.55(12) yes
C10 . C11 . C12 . 123.49(14) yes
N3 . C11 . C12 . 121.96(14) yes
C11 . C12 . C13 . 118.73(15) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 119.21(16) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 121.6 no
C13 . C14 . C15 . 119.05(15) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 121.0 no
C14 . C15 . N3 . 122.37(16) yes
C14 . C15 . H151 . 120.4 no
N3 . C15 . H151 . 117.2 no
N4 . C16 . C17 . 122.66(19) yes
N4 . C16 . H161 . 117.5 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 118.86(19) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 119.26(19) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.7 no
C18 . C19 . C20 . 118.85(19) yes
C18 . C19 . H191 . 122.4 no
C20 . C19 . H191 . 118.7 no
C19 . C20 . N4 . 121.98(17) yes
C19 . C20 . C21 . 123.23(16) yes
N4 . C20 . C21 . 114.79(15) yes
C20 . C21 . N5 . 113.90(15) yes
C20 . C21 . C22 . 123.81(17) yes
N5 . C21 . C22 . 122.27(17) yes
C21 . C22 . C23 . 118.26(18) yes
C21 . C22 . H221 . 121.0 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 119.68(17) yes
C22 . C23 . O2 . 114.67(19) yes
C24 . C23 . O2 . 125.65(19) yes
C23 . C24 . C25 . 118.29(17) yes
C23 . C24 . H241 . 121.1 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . N5 . 121.93(17) yes
C24 . C25 . C26 . 124.74(16) yes
N5 . C25 . C26 . 113.32(15) yes
C25 . C26 . N6 . 115.35(15) yes
C25 . C26 . C27 . 123.08(18) yes
N6 . C26 . C27 . 121.54(18) yes
C26 . C27 . C28 . 118.7(2) yes
C26 . C27 . H271 . 121.5 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 120.0(2) yes
C27 . C28 . H281 . 120.5 no
C29 . C28 . H281 . 119.5 no
C28 . C29 . C30 . 118.8(2) yes
C28 . C29 . H291 . 121.9 no
C30 . C29 . H291 . 119.3 no
C29 . C30 . N6 . 122.1(2) yes
C29 . C30 . H301 . 119.5 no
N6 . C30 . H301 . 118.4 no
C32 . C31 . O1 . 106.36(17) yes
C32 . C31 . H311 . 110.1 no
O1 . C31 . H311 . 110.0 no
C32 . C31 . H312 . 108.4 no
O1 . C31 . H312 . 110.1 no
H311 . C31 . H312 . 111.7 no
C31 . C32 . C33 . 112.8(2) yes
C31 . C32 . H321 . 108.6 no
C33 . C32 . H321 . 110.1 no
C31 . C32 . H322 . 106.9 no
C33 . C32 . H322 . 108.4 no
H321 . C32 . H322 . 110.0 no
C32 . C33 . H331 . 109.6 no
C32 . C33 . H332 . 109.6 no
H331 . C33 . H332 . 111.5 no
C32 . C33 . H333 . 107.1 no
H331 . C33 . H333 . 109.8 no
H332 . C33 . H333 . 109.2 no
C35 . C34 . O2 . 106.09(18) yes
C35 . C34 . H341 . 112.5 no
O2 . C34 . H341 . 108.7 no
C35 . C34 . H342 . 111.5 no
O2 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.0 no
C34 . C35 . C36 . 110.2(2) yes
C34 . C35 . H351 . 108.9 no
C36 . C35 . H351 . 108.7 no
C34 . C35 . H352 . 109.9 no
C36 . C35 . H352 . 107.7 no
H351 . C35 . H352 . 111.4 no
C35 . C36 . H361 . 110.4 no
C35 . C36 . H362 . 108.5 no
H361 . C36 . H362 . 110.0 no
C35 . C36 . H363 . 106.2 no
H361 . C36 . H363 . 111.0 no
H362 . C36 . H363 . 110.6 no
N37 . C37 . C38 . 178.1(4) yes
C37 . C38 . H381 . 108.0 no
C37 . C38 . H382 . 108.9 no
H381 . C38 . H382 . 110.5 no
C37 . C38 . H383 . 109.5 no
H381 . C38 . H383 . 109.9 no
H382 . C38 . H383 . 110.0 no
N39 . C39 . C40 . 178.3(5) yes
C39 . C40 . H401 . 106.8 no
C39 . C40 . H402 . 107.3 no
H401 . C40 . H402 . 110.3 no
C39 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 111.4 no
H402 . C40 . H403 . 111.2 no
N7 . C51 . C52 . 122.33(17) yes
N7 . C51 . H511 . 118.4 no
C52 . C51 . H511 . 119.2 no
C51 . C52 . C53 . 118.77(16) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 121.4 no
C52 . C53 . C54 . 119.75(17) yes
C52 . C53 . H531 . 120.2 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 118.42(17) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 121.3 no
C54 . C55 . N7 . 122.08(15) yes
C54 . C55 . C56 . 123.70(14) yes
N7 . C55 . C56 . 114.22(13) yes
C55 . C56 . N8 . 113.78(13) yes
C55 . C56 . C57 . 123.87(14) yes
N8 . C56 . C57 . 122.29(14) yes
C56 . C57 . C58 . 117.91(15) yes
C56 . C57 . H571 . 121.3 no
C58 . C57 . H571 . 120.8 no
C57 . C58 . C59 . 119.66(14) yes
C57 . C58 . O3 . 124.54(15) yes
C59 . C58 . O3 . 115.80(15) yes
C58 . C59 . C60 . 118.55(15) yes
C58 . C59 . H591 . 120.2 no
C60 . C59 . H591 . 121.3 no
C59 . C60 . N8 . 121.49(14) yes
C59 . C60 . C61 . 124.87(14) yes
N8 . C60 . C61 . 113.60(13) yes
C60 . C61 . N9 . 114.32(13) yes
C60 . C61 . C62 . 123.65(15) yes
N9 . C61 . C62 . 122.03(15) yes
C61 . C62 . C63 . 118.78(17) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 120.9 no
C62 . C63 . C64 . 119.32(17) yes
C62 . C63 . H631 . 120.8 no
C64 . C63 . H631 . 119.9 no
C63 . C64 . C65 . 118.82(17) yes
C63 . C64 . H641 . 121.0 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . N9 . 122.45(18) yes
C64 . C65 . H651 . 119.8 no
N9 . C65 . H651 . 117.7 no
N10 . C66 . C67 . 122.04(19) yes
N10 . C66 . H661 . 118.1 no
C67 . C66 . H661 . 119.8 no
C66 . C67 . C68 . 119.09(19) yes
C66 . C67 . H671 . 120.5 no
C68 . C67 . H671 . 120.4 no
C67 . C68 . C69 . 119.71(19) yes
C67 . C68 . H681 . 120.6 no
C69 . C68 . H681 . 119.7 no
C68 . C69 . C70 . 118.40(19) yes
C68 . C69 . H691 . 120.3 no
C70 . C69 . H691 . 121.3 no
C69 . C70 . N10 . 121.92(17) yes
C69 . C70 . C71 . 123.59(17) yes
N10 . C70 . C71 . 114.49(14) yes
C70 . C71 . N11 . 113.07(14) yes
C70 . C71 . C72 . 124.87(17) yes
N11 . C71 . C72 . 122.03(17) yes
C71 . C72 . C73 . 118.3(2) yes
C71 . C72 . H721 . 121.9 no
C73 . C72 . H721 . 119.8 no
C72 . C73 . C74 . 119.23(19) yes
C72 . C73 . O4 . 123.5(3) yes
C74 . C73 . O4 . 117.2(2) yes
C73 . C74 . C75 . 119.46(19) yes
C73 . C74 . H741 . 117.9 no
C75 . C74 . H741 . 122.6 no
C74 . C75 . N11 . 121.2(2) yes
C74 . C75 . C76 . 125.61(18) yes
N11 . C75 . C76 . 113.16(16) yes
C75 . C76 . N12 . 114.78(15) yes
C75 . C76 . C77 . 123.6(2) yes
N12 . C76 . C77 . 121.6(2) yes
C76 . C77 . C78 . 119.1(3) yes
C76 . C77 . H771 . 121.2 no
C78 . C77 . H771 . 119.7 no
C77 . C78 . C79 . 120.0(2) yes
C77 . C78 . H781 . 120.7 no
C79 . C78 . H781 . 119.3 no
C78 . C79 . C80 . 118.3(3) yes
C78 . C79 . H791 . 121.6 no
C80 . C79 . H791 . 120.0 no
C79 . C80 . N12 . 122.3(3) yes
C79 . C80 . H801 . 119.8 no
N12 . C80 . H801 . 117.9 no
C82 . C81 . O3 . 107.26(17) yes
C82 . C81 . H811 . 109.9 no
O3 . C81 . H811 . 108.3 no
C82 . C81 . H812 . 112.6 no
O3 . C81 . H812 . 109.2 no
H811 . C81 . H812 . 109.5 no
C81 . C82 . C83 . 113.9(2) yes
C81 . C82 . H821 . 107.1 no
C83 . C82 . H821 . 108.4 no
C81 . C82 . H822 . 108.8 no
C83 . C82 . H822 . 109.3 no
H821 . C82 . H822 . 109.4 no
C82 . C83 . H831 . 110.2 no
C82 . C83 . H832 . 109.7 no
H831 . C83 . H832 . 109.3 no
C82 . C83 . H833 . 108.0 no
H831 . C83 . H833 . 109.1 no
H832 . C83 . H833 . 110.5 no
C85 . C84 . O4 . 110.7(5) yes
C85 . C84 . H841 . 109.1 no
O4 . C84 . H841 . 109.1 no
C85 . C84 . H842 . 109.2 no
O4 . C84 . H842 . 109.1 no
H841 . C84 . H842 . 109.5 no
C84 . C85 . C86 . 106.7(7) yes
C84 . C85 . H851 . 110.2 no
C86 . C85 . H851 . 110.2 no
C84 . C85 . H852 . 110.1 no
C86 . C85 . H852 . 110.1 no
H851 . C85 . H852 . 109.5 no
C85 . C86 . H861 . 109.6 no
C85 . C86 . H862 . 109.4 no
H861 . C86 . H862 . 109.5 no
C85 . C86 . H863 . 109.4 no
H861 . C86 . H863 . 109.5 no
H862 . C86 . H863 . 109.5 no
C95 . C94 . O4 . 127.9(8) yes
C95 . C94 . H941 . 104.6 no
O4 . C94 . H941 . 104.7 no
C95 . C94 . H942 . 104.7 no
O4 . C94 . H942 . 104.7 no
H941 . C94 . H942 . 109.5 no
C94 . C95 . C96 . 105.8(8) yes
C94 . C95 . H951 . 110.3 no
C96 . C95 . H951 . 110.3 no
C94 . C95 . H952 . 110.3 no
C96 . C95 . H952 . 110.5 no
H951 . C95 . H952 . 109.5 no
C95 . C96 . H961 . 109.2 no
C95 . C96 . H962 . 109.7 no
H961 . C96 . H962 . 109.5 no
C95 . C96 . H963 . 109.5 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 109.5 no
C31 . O1 . C8 . 117.93(14) yes
C34 . O2 . C23 . 118.25(17) yes
C81 . O3 . C58 . 117.96(14) yes
C84 . O4 . C73 . 122.5(3) yes
C73 . O4 . C94 . 147.7(6) yes
F1 . P1 . F2 . 178.66(11) yes
F1 . P1 . F3 . 90.27(10) yes
F2 . P1 . F3 . 89.01(12) yes
F1 . P1 . F4 . 89.41(9) yes
F2 . P1 . F4 . 91.32(12) yes
F3 . P1 . F4 . 179.51(11) yes
F1 . P1 . F5 . 88.61(9) yes
F2 . P1 . F5 . 90.26(11) yes
F3 . P1 . F5 . 89.72(11) yes
F4 . P1 . F5 . 90.64(11) yes
F1 . P1 . F6 . 90.54(9) yes
F2 . P1 . F6 . 90.60(11) yes
F3 . P1 . F6 . 90.38(10) yes
F4 . P1 . F6 . 89.25(9) yes
F5 . P1 . F6 . 179.14(10) yes
F11 . P2 . F12 . 178.27(12) yes
F11 . P2 . F13 . 90.68(10) yes
F12 . P2 . F13 . 90.04(10) yes
F11 . P2 . F14 . 88.67(10) yes
F12 . P2 . F14 . 90.62(9) yes
F13 . P2 . F14 . 179.18(10) yes
F11 . P2 . F15 . 89.37(11) yes
F12 . P2 . F15 . 89.06(10) yes
F13 . P2 . F15 . 90.13(10) yes
F14 . P2 . F15 . 90.36(10) yes
F11 . P2 . F16 . 90.63(13) yes
F12 . P2 . F16 . 90.95(12) yes
F13 . P2 . F16 . 89.49(10) yes
F14 . P2 . F16 . 90.02(10) yes
F15 . P2 . F16 . 179.62(11) yes
F21 . P3 . F22 . 177.8(2) yes
F21 . P3 . F23 . 89.6(2) yes
F22 . P3 . F23 . 88.37(16) yes
F21 . P3 . F24 . 95.2(3) yes
F22 . P3 . F24 . 86.7(2) yes
F23 . P3 . F24 . 174.7(2) yes
F21 . P3 . F25 . 90.67(17) yes
F22 . P3 . F25 . 90.27(17) yes
F23 . P3 . F25 . 90.4(2) yes
F24 . P3 . F25 . 91.5(2) yes
F21 . P3 . F26 . 89.57(16) yes
F22 . P3 . F26 . 89.53(17) yes
F23 . P3 . F26 . 90.4(2) yes
F24 . P3 . F26 . 87.6(2) yes
F25 . P3 . F26 . 179.1(2) yes
F51 . P3 . F53 . 89.9(9) yes
F52 . P3 . F53 . 96.9(11) yes
F51 . P3 . F54 . 79.2(9) yes
F52 . P3 . F54 . 93.3(11) yes
F53 . P3 . F54 . 167.8(12) yes
F51 . P3 . F55 . 88.2(9) yes
F52 . P3 . F55 . 86.4(11) yes
F53 . P3 . F55 . 84.6(11) yes
F54 . P3 . F55 . 89.5(10) yes
F51 . P3 . F56 . 85.9(9) yes
F52 . P3 . F56 . 100.8(12) yes
F53 . P3 . F56 . 85.1(11) yes
F54 . P3 . F56 . 99.5(11) yes
F55 . P3 . F56 . 168.0(11) yes
F31 . P4 . F32 . 178.3(2) yes
F31 . P4 . F33 . 91.2(2) yes
F32 . P4 . F33 . 89.9(2) yes
F31 . P4 . F34 . 87.1(2) yes
F32 . P4 . F34 . 91.8(3) yes
F33 . P4 . F34 . 177.8(3) yes
F31 . P4 . F35 . 89.51(18) yes
F32 . P4 . F35 . 89.3(2) yes
F33 . P4 . F35 . 88.6(3) yes
F34 . P4 . F35 . 90.1(3) yes
F31 . P4 . F36 . 89.31(19) yes
F32 . P4 . F36 . 91.9(2) yes
F33 . P4 . F36 . 90.2(2) yes
F34 . P4 . F36 . 91.1(3) yes
F35 . P4 . F36 . 178.3(3) yes
F31 . P5 . F42 . 172.2(4) yes
F31 . P5 . F43 . 90.5(4) yes
F31 . P5 . F44 . 89.2(3) yes
F31 . P5 . F45 . 82.8(3) yes
F31 . P5 . F46 . 93.0(4) yes
F42 . P5 . F43 . 91.6(4) yes
F42 . P5 . F44 . 88.2(4) yes
F43 . P5 . F44 . 176.2(5) yes
F42 . P5 . F45 . 89.8(4) yes
F43 . P5 . F45 . 89.4(4) yes
F44 . P5 . F45 . 86.8(4) yes
F42 . P5 . F46 . 94.3(4) yes
F43 . P5 . F46 . 94.3(4) yes
F44 . P5 . F46 . 89.5(4) yes
F45 . P5 . F46 . 174.4(5) yes

# start Validation Reply Form
_vrf_PLAT431_kh259_173k          
;
PROBLEM: Short Inter HL..A Contact F31 .. F45 .. 2.09 Ang.
RESPONSE: Short contacts arise from disorder.
;
_vrf_PLAT432_kh259_173k          
;
PROBLEM: Short Inter X...Y Contact O4 .. C85 .. 2.36 Ang.
RESPONSE: Short contacts arise from disorder.
;
# end Validation Reply Form
# Attachment 'kh262.cif'

data_kh262
_database_code_depnum_ccdc_archive 'CCDC 765852'
#TrackingRef 'kh262.cif'

_audit_creation_date             10-01-15
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'kh262_173k_0ma in Pna2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

#data_1
#TrackingRef 'kh262.cif'

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#
# End of 'script/refcif-b.dat'
#end of refcif
_cell_length_a                   16.3767(6)
_cell_length_b                   12.2742(4)
_cell_length_c                   19.5992(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3939.7(2)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C30 H20 Cl2 Co1 F18 N6 P3
# Dc = 1.74 Fooo = 2128.00 Mu = 8.12 M = 1029.25
# Found Formula = C32 H23 Cl2 Co1 F18 N7 P3
# Dc = 1.80 FOOO = 2128.00 Mu = 8.17 M = 1070.31

_chemical_formula_sum            'C32 H23 Cl2 Co1 F18 N7 P3'
_chemical_formula_moiety         'C30 H20 Cl2 Co N6, 3(F6 P), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1070.31

_cell_measurement_reflns_used    9070
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.37

_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.817

# Sheldrick geometric approximatio 0.87 0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.97
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            134907
_reflns_number_total             11536
_diffrn_reflns_av_R_equivalents  0.052
# Number of reflections with Friedels Law is 5932
# Number of reflections without Friedels Law is 11536
# Theoretical number of reflections is about 5791

_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         30.087
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        30.087
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              0
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -27
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.80
_refine_diff_density_max         0.72

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     1
_refine_ls_number_parameters     569
_oxford_refine_ls_R_factor_ref   0.0301
_refine_ls_wR_factor_ref         0.0356
_refine_ls_goodness_of_fit_ref   1.0876
_refine_ls_shift/su_max          0.001751

# The values computed from all data
_oxford_reflns_number_all        11471
_refine_ls_R_factor_all          0.0341
_refine_ls_wR_factor_all         0.0390

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                10444
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0364

_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_abs_structure_details 'Flack (1983), 5604 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.525 0.322 0.271
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.659859(12) 0.493205(16) 0.66529(3) 0.0155 1.0000 Uani . . . . . . .
N1 N 0.62675(9) 0.35402(11) 0.70453(8) 0.0188 1.0000 Uani . . . . . . .
N2 N 0.55376(8) 0.53197(11) 0.68845(7) 0.0172 1.0000 Uani . . . . . . .
N3 N 0.66459(9) 0.64403(11) 0.63602(8) 0.0185 1.0000 Uani . . . . . . .
N4 N 0.63797(9) 0.44339(11) 0.57269(7) 0.0188 1.0000 Uani . . . . . . .
N5 N 0.76680(9) 0.45940(11) 0.64083(7) 0.0173 1.0000 Uani . . . . . . .
N6 N 0.71128(9) 0.52804(11) 0.75230(8) 0.0189 1.0000 Uani . . . . . . .
N7 N 0.41133(14) 0.8167(2) 0.55427(14) 0.0524 1.0000 Uani . . . . . . .
C1 C 0.67334(11) 0.26635(15) 0.71346(10) 0.0243 1.0000 Uani . . . . . . .
C2 C 0.64499(13) 0.17425(15) 0.74790(12) 0.0308 1.0000 Uani . . . . . . .
C3 C 0.56580(13) 0.17459(16) 0.77239(12) 0.0317 1.0000 Uani . . . . . . .
C4 C 0.51637(12) 0.26510(15) 0.76224(10) 0.0267 1.0000 Uani . . . . . . .
C5 C 0.54840(11) 0.35406(13) 0.72901(9) 0.0202 1.0000 Uani . . . . . . .
C6 C 0.50584(10) 0.45846(13) 0.71981(8) 0.0191 1.0000 Uani . . . . . . .
C7 C 0.42800(11) 0.48709(15) 0.74127(9) 0.0221 1.0000 Uani . . . . . . .
C8 C 0.40256(10) 0.59331(15) 0.72922(9) 0.0212 1.0000 Uani . . . . . . .
C9 C 0.45160(11) 0.66860(14) 0.69576(9) 0.0220 1.0000 Uani . . . . . . .
C10 C 0.52889(10) 0.63440(13) 0.67597(8) 0.0177 1.0000 Uani . . . . . . .
C11 C 0.59379(10) 0.69961(13) 0.64438(8) 0.0191 1.0000 Uani . . . . . . .
C12 C 0.58631(12) 0.80836(15) 0.62663(10) 0.0254 1.0000 Uani . . . . . . .
C13 C 0.65362(12) 0.86173(15) 0.60012(11) 0.0283 1.0000 Uani . . . . . . .
C14 C 0.72596(12) 0.80483(15) 0.59212(11) 0.0262 1.0000 Uani . . . . . . .
C15 C 0.72951(11) 0.69609(14) 0.61019(9) 0.0219 1.0000 Uani . . . . . . .
C16 C 0.56476(11) 0.42827(17) 0.54429(9) 0.0254 1.0000 Uani . . . . . . .
C17 C 0.55672(13) 0.3886(2) 0.47827(10) 0.0325 1.0000 Uani . . . . . . .
C18 C 0.62614(13) 0.3666(2) 0.44059(10) 0.0324 1.0000 Uani . . . . . . .
C19 C 0.70253(12) 0.38314(17) 0.46942(9) 0.0266 1.0000 Uani . . . . . . .
C20 C 0.70643(10) 0.41946(13) 0.53642(8) 0.0196 1.0000 Uani . . . . . . .
C21 C 0.78199(10) 0.42983(13) 0.57597(9) 0.0190 1.0000 Uani . . . . . . .
C22 C 0.86145(11) 0.41019(15) 0.55464(10) 0.0232 1.0000 Uani . . . . . . .
C23 C 0.92304(10) 0.42091(15) 0.60319(10) 0.0249 1.0000 Uani . . . . . . .
C24 C 0.90699(10) 0.45384(15) 0.66994(11) 0.0242 1.0000 Uani . . . . . . .
C25 C 0.82599(10) 0.47314(14) 0.68724(9) 0.0195 1.0000 Uani . . . . . . .
C26 C 0.79336(10) 0.50934(13) 0.75345(9) 0.0204 1.0000 Uani . . . . . . .
C27 C 0.83878(12) 0.52212(19) 0.81216(10) 0.0295 1.0000 Uani . . . . . . .
C28 C 0.79951(14) 0.5563(2) 0.87124(10) 0.0342 1.0000 Uani . . . . . . .
C29 C 0.71677(13) 0.57710(18) 0.86965(10) 0.0303 1.0000 Uani . . . . . . .
C30 C 0.67397(12) 0.56188(15) 0.80909(9) 0.0241 1.0000 Uani . . . . . . .
C33 C 0.41425(17) 0.7600(4) 0.50636(17) 0.0637 1.0000 Uani . . . . . . .
C34 C 0.4173(3) 0.6768(5) 0.4522(3) 0.0848 1.0000 Uani . . . . . . .
Cl1 Cl 0.30759(3) 0.63333(4) 0.75704(3) 0.0292 1.0000 Uani . . . . . . .
Cl2 Cl 1.02174(3) 0.39150(5) 0.58027(4) 0.0419 1.0000 Uani . . . . . . .
P1 P 0.31497(3) 0.39383(4) 0.58084(3) 0.0249 1.0000 Uani . . . . . . .
P2 P 0.43350(3) 0.15351(4) 0.33857(3) 0.0282 1.0000 Uani . . . . . . .
P3 P 0.66607(5) 0.70945(7) 0.40068(5) 0.0528 1.0000 Uani . . . . . . .
F1 F 0.24674(11) 0.30152(12) 0.57599(9) 0.0498 1.0000 Uani . . . . . . .
F2 F 0.38322(9) 0.48752(12) 0.58644(8) 0.0402 1.0000 Uani . . . . . . .
F3 F 0.26518(9) 0.46674(11) 0.52791(7) 0.0354 1.0000 Uani . . . . . . .
F4 F 0.36459(12) 0.32028(13) 0.63432(8) 0.0511 1.0000 Uani . . . . . . .
F5 F 0.26725(9) 0.44869(11) 0.64278(7) 0.0346 1.0000 Uani . . . . . . .
F6 F 0.36385(10) 0.33914(13) 0.51947(8) 0.0444 1.0000 Uani . . . . . . .
F11 F 0.37702(15) 0.04930(14) 0.34195(14) 0.0737 1.0000 Uani . . . . . . .
F12 F 0.48658(11) 0.26201(17) 0.33389(9) 0.0602 1.0000 Uani . . . . . . .
F13 F 0.38670(11) 0.20320(13) 0.40249(8) 0.0461 1.0000 Uani . . . . . . .
F14 F 0.48029(11) 0.10419(16) 0.27324(8) 0.0550 1.0000 Uani . . . . . . .
F15 F 0.36917(10) 0.20928(14) 0.28795(8) 0.0455 1.0000 Uani . . . . . . .
F16 F 0.49758(14) 0.0989(2) 0.38751(9) 0.0795 1.0000 Uani . . . . . . .
F21 F 0.6465(3) 0.6733(3) 0.47686(14) 0.1452 1.0000 Uani . . . . . . .
F22 F 0.67747(17) 0.7425(3) 0.32209(13) 0.0885 1.0000 Uani . . . . . . .
F23 F 0.59897(16) 0.6234(2) 0.37877(10) 0.0714 1.0000 Uani . . . . . . .
F24 F 0.7259(3) 0.7999(3) 0.4258(3) 0.1645 1.0000 Uani . . . . . . .
F25 F 0.5934(2) 0.7960(2) 0.4009(2) 0.1061 1.0000 Uani . . . . . . .
F26 F 0.7320(2) 0.6218(4) 0.3965(4) 0.2118 1.0000 Uani . . . . . . .
H11 H 0.7267 0.2649 0.6990 0.0335 1.0000 Uiso R . . . . . .
H21 H 0.6779 0.1132 0.7517 0.0450 1.0000 Uiso R . . . . . .
H31 H 0.5440 0.1144 0.7929 0.0452 1.0000 Uiso R . . . . . .
H41 H 0.4642 0.2652 0.7760 0.0369 1.0000 Uiso R . . . . . .
H71 H 0.3949 0.4375 0.7628 0.0298 1.0000 Uiso R . . . . . .
H91 H 0.4350 0.7400 0.6888 0.0357 1.0000 Uiso R . . . . . .
H121 H 0.5385 0.8460 0.6332 0.0384 1.0000 Uiso R . . . . . .
H131 H 0.6504 0.9341 0.5867 0.0418 1.0000 Uiso R . . . . . .
H141 H 0.7709 0.8364 0.5751 0.0393 1.0000 Uiso R . . . . . .
H151 H 0.7762 0.6574 0.6042 0.0297 1.0000 Uiso R . . . . . .
H161 H 0.5179 0.4516 0.5641 0.0310 1.0000 Uiso R . . . . . .
H171 H 0.5076 0.3786 0.4578 0.0400 1.0000 Uiso R . . . . . .
H181 H 0.6228 0.3374 0.3980 0.0403 1.0000 Uiso R . . . . . .
H191 H 0.7501 0.3627 0.4494 0.0332 1.0000 Uiso R . . . . . .
H221 H 0.8738 0.3893 0.5104 0.0298 1.0000 Uiso R . . . . . .
H241 H 0.9461 0.4642 0.7056 0.0313 1.0000 Uiso R . . . . . .
H271 H 0.8941 0.5068 0.8136 0.0390 1.0000 Uiso R . . . . . .
H281 H 0.8258 0.5656 0.9146 0.0464 1.0000 Uiso R . . . . . .
H291 H 0.6878 0.5998 0.9083 0.0430 1.0000 Uiso R . . . . . .
H301 H 0.6194 0.5745 0.8030 0.0317 1.0000 Uiso R . . . . . .
H341 H 0.4272 0.7091 0.4089 0.0986 1.0000 Uiso R . . . . . .
H342 H 0.4584 0.6249 0.4619 0.0986 1.0000 Uiso R . . . . . .
H343 H 0.3665 0.6412 0.4517 0.0986 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01561(8) 0.01721(8) 0.01354(8) 0.00014(8) 0.00147(8) 0.00035(7)
N1 0.0204(6) 0.0186(6) 0.0175(6) 0.0004(5) 0.0020(5) -0.0009(5)
N2 0.0166(6) 0.0195(6) 0.0153(5) 0.0000(4) 0.0007(4) 0.0004(5)
N3 0.0201(6) 0.0196(6) 0.0157(6) -0.0001(5) -0.0007(5) -0.0003(5)
N4 0.0193(6) 0.0213(6) 0.0159(6) 0.0011(5) 0.0003(5) -0.0011(5)
N5 0.0175(6) 0.0177(6) 0.0167(5) 0.0004(5) 0.0019(5) 0.0009(5)
N6 0.0207(6) 0.0197(6) 0.0163(6) 0.0002(5) 0.0007(5) 0.0014(5)
N7 0.0338(10) 0.0695(16) 0.0539(14) 0.0030(12) -0.0003(9) -0.0003(10)
C1 0.0253(8) 0.0216(7) 0.0261(8) 0.0021(6) 0.0015(6) 0.0016(6)
C2 0.0346(9) 0.0203(7) 0.0375(10) 0.0052(7) 0.0012(8) 0.0027(7)
C3 0.0333(10) 0.0229(8) 0.0389(10) 0.0099(7) 0.0042(8) -0.0038(7)
C4 0.0247(8) 0.0248(8) 0.0306(9) 0.0064(7) 0.0049(7) -0.0032(6)
C5 0.0218(7) 0.0210(7) 0.0178(7) 0.0001(5) 0.0009(6) -0.0002(5)
C6 0.0197(7) 0.0225(7) 0.0152(7) 0.0008(5) 0.0015(5) -0.0005(6)
C7 0.0191(7) 0.0287(8) 0.0184(7) 0.0009(6) 0.0019(6) -0.0006(6)
C8 0.0164(7) 0.0314(8) 0.0159(6) -0.0032(6) 0.0008(5) 0.0032(6)
C9 0.0216(7) 0.0224(7) 0.0221(8) -0.0016(6) 0.0000(6) 0.0032(6)
C10 0.0182(6) 0.0198(6) 0.0152(7) -0.0004(5) -0.0004(5) 0.0007(5)
C11 0.0186(7) 0.0201(7) 0.0184(6) 0.0004(5) -0.0010(5) -0.0005(5)
C12 0.0235(8) 0.0217(7) 0.0308(9) 0.0020(6) -0.0019(6) 0.0021(6)
C13 0.0293(9) 0.0198(7) 0.0359(10) 0.0057(7) -0.0022(7) -0.0032(6)
C14 0.0247(8) 0.0213(7) 0.0326(9) 0.0027(6) 0.0014(7) -0.0041(6)
C15 0.0205(7) 0.0202(7) 0.0249(8) 0.0004(6) 0.0007(6) -0.0021(6)
C16 0.0203(7) 0.0355(9) 0.0203(7) -0.0025(6) -0.0003(6) 0.0002(6)
C17 0.0273(9) 0.0470(11) 0.0233(9) -0.0055(8) -0.0057(7) -0.0054(8)
C18 0.0328(10) 0.0472(11) 0.0171(7) -0.0072(7) -0.0014(7) -0.0017(8)
C19 0.0270(8) 0.0356(9) 0.0174(7) -0.0043(6) 0.0029(6) 0.0019(7)
C20 0.0211(7) 0.0204(7) 0.0172(7) 0.0009(5) 0.0021(6) 0.0008(6)
C21 0.0193(7) 0.0175(6) 0.0202(7) -0.0004(5) 0.0018(6) -0.0008(5)
C22 0.0204(7) 0.0253(8) 0.0239(7) -0.0037(6) 0.0065(6) -0.0002(6)
C23 0.0159(7) 0.0255(8) 0.0334(9) -0.0049(7) 0.0055(6) 0.0002(6)
C24 0.0162(7) 0.0294(7) 0.0271(8) -0.0032(7) 0.0001(6) -0.0010(5)
C25 0.0181(7) 0.0211(7) 0.0193(6) -0.0008(5) 0.0012(5) -0.0008(5)
C26 0.0200(7) 0.0240(7) 0.0174(7) -0.0022(6) -0.0016(6) 0.0006(5)
C27 0.0231(8) 0.0413(10) 0.0240(8) -0.0036(7) -0.0058(6) -0.0018(7)
C28 0.0355(10) 0.0473(12) 0.0199(8) -0.0049(8) -0.0065(7) 0.0004(9)
C29 0.0362(10) 0.0362(10) 0.0185(7) -0.0047(7) -0.0005(7) 0.0059(8)
C30 0.0273(8) 0.0270(8) 0.0182(7) -0.0015(6) 0.0008(6) 0.0047(6)
C33 0.0317(12) 0.116(3) 0.0434(14) 0.0069(17) 0.0039(10) 0.0014(16)
C34 0.068(2) 0.107(4) 0.080(3) -0.023(2) 0.022(2) -0.012(2)
Cl1 0.01951(17) 0.0421(2) 0.02614(19) -0.00248(17) 0.00441(15) 0.00667(16)
Cl2 0.01992(19) 0.0571(3) 0.0486(3) -0.0151(3) 0.0074(2) 0.0004(2)
P1 0.0334(2) 0.02100(19) 0.02027(19) -0.00315(15) -0.00111(18) 0.00570(17)
P2 0.0308(2) 0.0291(2) 0.0248(2) -0.00027(17) 0.00706(18) 0.00309(18)
P3 0.0569(4) 0.0529(4) 0.0486(4) 0.0007(3) -0.0216(3) 0.0002(3)
F1 0.0662(10) 0.0325(6) 0.0506(9) -0.0078(6) -0.0031(8) -0.0158(6)
F2 0.0326(7) 0.0432(7) 0.0448(8) -0.0063(6) 0.0038(6) -0.0062(5)
F3 0.0452(7) 0.0350(6) 0.0260(6) -0.0025(5) -0.0077(5) 0.0146(5)
F4 0.0795(12) 0.0395(7) 0.0342(7) -0.0012(6) -0.0207(7) 0.0255(8)
F5 0.0444(7) 0.0336(6) 0.0259(5) -0.0059(5) 0.0079(5) 0.0032(5)
F6 0.0563(9) 0.0446(8) 0.0322(6) -0.0117(6) 0.0040(6) 0.0221(7)
F11 0.0907(15) 0.0339(8) 0.0966(16) -0.0029(9) 0.0208(13) -0.0197(9)
F12 0.0579(10) 0.0792(12) 0.0435(8) 0.0001(8) 0.0026(8) -0.0419(9)
F13 0.0621(10) 0.0445(8) 0.0318(7) 0.0002(6) 0.0217(7) 0.0103(7)
F14 0.0556(10) 0.0764(11) 0.0330(7) -0.0055(7) 0.0094(6) 0.0313(9)
F15 0.0441(8) 0.0514(8) 0.0408(7) -0.0077(6) -0.0061(6) 0.0141(6)
F16 0.0738(13) 0.1267(19) 0.0381(8) 0.0233(10) 0.0045(8) 0.0572(14)
F21 0.261(5) 0.130(3) 0.0444(12) 0.0137(14) -0.052(2) -0.101(3)
F22 0.0856(16) 0.112(2) 0.0684(14) 0.0173(14) 0.0246(12) -0.0173(15)
F23 0.0878(15) 0.0835(14) 0.0427(9) 0.0009(9) -0.0092(9) -0.0226(12)
F24 0.174(4) 0.134(3) 0.186(4) 0.070(3) -0.126(3) -0.105(3)
F25 0.110(2) 0.0658(15) 0.143(3) -0.0115(17) 0.024(2) 0.0230(15)
F26 0.093(2) 0.128(3) 0.414(10) 0.130(5) 0.048(4) 0.056(2)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3132(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.9504(14) yes
Co1 . N2 . 1.8578(14) yes
Co1 . N3 . 1.9397(14) yes
Co1 . N4 . 1.9485(14) yes
Co1 . N5 . 1.8625(14) yes
Co1 . N6 . 1.9494(15) yes
N1 . C1 . 1.331(2) yes
N1 . C5 . 1.370(2) yes
N2 . C6 . 1.344(2) yes
N2 . C10 . 1.344(2) yes
N3 . C11 . 1.355(2) yes
N3 . C15 . 1.340(2) yes
N4 . C16 . 1.335(2) yes
N4 . C20 . 1.360(2) yes
N5 . C21 . 1.345(2) yes
N5 . C25 . 1.340(2) yes
N6 . C26 . 1.364(2) yes
N6 . C30 . 1.336(2) yes
N7 . C33 . 1.170(5) yes
C1 . C2 . 1.396(3) yes
C1 . H11 . 0.918 no
C2 . C3 . 1.383(3) yes
C2 . H21 . 0.926 no
C3 . C4 . 1.389(3) yes
C3 . H31 . 0.914 no
C4 . C5 . 1.375(2) yes
C4 . H41 . 0.896 no
C5 . C6 . 1.470(2) yes
C6 . C7 . 1.388(2) yes
C7 . C8 . 1.389(2) yes
C7 . H71 . 0.918 no
C8 . C9 . 1.389(3) yes
C8 . Cl1 . 1.7198(17) yes
C9 . C10 . 1.389(2) yes
C9 . H91 . 0.928 no
C10 . C11 . 1.467(2) yes
C11 . C12 . 1.385(2) yes
C12 . C13 . 1.384(3) yes
C12 . H121 . 0.918 no
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.382(2) yes
C14 . H141 . 0.895 no
C15 . H151 . 0.908 no
C16 . C17 . 1.389(3) yes
C16 . H161 . 0.907 no
C17 . C18 . 1.382(3) yes
C17 . H171 . 0.907 no
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.910 no
C19 . C20 . 1.388(2) yes
C19 . H191 . 0.907 no
C20 . C21 . 1.466(2) yes
C21 . C22 . 1.388(2) yes
C22 . C23 . 1.393(3) yes
C22 . H221 . 0.926 no
C23 . C24 . 1.394(3) yes
C23 . Cl2 . 1.7159(18) yes
C24 . C25 . 1.389(2) yes
C24 . H241 . 0.956 no
C25 . C26 . 1.472(2) yes
C26 . C27 . 1.379(2) yes
C27 . C28 . 1.390(3) yes
C27 . H271 . 0.926 no
C28 . C29 . 1.379(3) yes
C28 . H281 . 0.959 no
C29 . C30 . 1.391(3) yes
C29 . H291 . 0.936 no
C30 . H301 . 0.915 no
C33 . C34 . 1.474(6) yes
C34 . H341 . 0.949 no
C34 . H342 . 0.945 no
C34 . H343 . 0.941 no
P1 . F1 . 1.5942(16) yes
P1 . F2 . 1.6074(14) yes
P1 . F3 . 1.5943(13) yes
P1 . F4 . 1.6044(15) yes
P1 . F5 . 1.5931(13) yes
P1 . F6 . 1.5932(14) yes
P2 . F11 . 1.5798(18) yes
P2 . F12 . 1.5931(17) yes
P2 . F13 . 1.5901(14) yes
P2 . F14 . 1.6103(15) yes
P2 . F15 . 1.6008(16) yes
P2 . F16 . 1.5721(18) yes
P3 . F21 . 1.590(3) yes
P3 . F22 . 1.604(3) yes
P3 . F23 . 1.584(2) yes
P3 . F24 . 1.561(3) yes
P3 . F25 . 1.596(3) yes
P3 . F26 . 1.527(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.41(6) yes
N1 . Co1 . N3 . 164.53(6) yes
N2 . Co1 . N3 . 82.26(6) yes
N1 . Co1 . N4 . 92.36(6) yes
N2 . Co1 . N4 . 97.81(6) yes
N3 . Co1 . N4 . 91.79(6) yes
N1 . Co1 . N5 . 99.66(6) yes
N2 . Co1 . N5 . 177.93(6) yes
N3 . Co1 . N5 . 95.68(6) yes
N4 . Co1 . N5 . 82.14(6) yes
N1 . Co1 . N6 . 88.13(6) yes
N2 . Co1 . N6 . 97.71(6) yes
N3 . Co1 . N6 . 91.84(6) yes
N4 . Co1 . N6 . 164.40(6) yes
N5 . Co1 . N6 . 82.40(6) yes
Co1 . N1 . C1 . 126.93(12) yes
Co1 . N1 . C5 . 113.46(11) yes
C1 . N1 . C5 . 119.43(15) yes
Co1 . N2 . C6 . 119.06(11) yes
Co1 . N2 . C10 . 118.58(11) yes
C6 . N2 . C10 . 122.28(14) yes
Co1 . N3 . C11 . 114.23(11) yes
Co1 . N3 . C15 . 126.77(12) yes
C11 . N3 . C15 . 118.99(15) yes
Co1 . N4 . C16 . 126.67(12) yes
Co1 . N4 . C20 . 113.78(11) yes
C16 . N4 . C20 . 119.51(15) yes
Co1 . N5 . C21 . 118.51(11) yes
Co1 . N5 . C25 . 118.52(11) yes
C21 . N5 . C25 . 122.79(14) yes
Co1 . N6 . C26 . 113.79(11) yes
Co1 . N6 . C30 . 126.83(12) yes
C26 . N6 . C30 . 119.30(15) yes
N1 . C1 . C2 . 121.85(17) yes
N1 . C1 . H11 . 121.3 no
C2 . C1 . H11 . 116.7 no
C1 . C2 . C3 . 118.51(17) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 121.3 no
C2 . C3 . C4 . 119.95(17) yes
C2 . C3 . H31 . 121.1 no
C4 . C3 . H31 . 118.8 no
C3 . C4 . C5 . 118.72(17) yes
C3 . C4 . H41 . 120.9 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . N1 . 121.52(16) yes
C4 . C5 . C6 . 124.71(16) yes
N1 . C5 . C6 . 113.67(14) yes
C5 . C6 . N2 . 111.37(14) yes
C5 . C6 . C7 . 128.26(15) yes
N2 . C6 . C7 . 120.32(15) yes
C6 . C7 . C8 . 117.49(16) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 121.6 no
C7 . C8 . C9 . 122.10(16) yes
C7 . C8 . Cl1 . 119.04(14) yes
C9 . C8 . Cl1 . 118.86(14) yes
C8 . C9 . C10 . 117.24(16) yes
C8 . C9 . H91 . 121.9 no
C10 . C9 . H91 . 120.7 no
C9 . C10 . N2 . 120.53(15) yes
C9 . C10 . C11 . 127.81(15) yes
N2 . C10 . C11 . 111.57(14) yes
C10 . C11 . N3 . 113.34(14) yes
C10 . C11 . C12 . 124.58(16) yes
N3 . C11 . C12 . 122.04(16) yes
C11 . C12 . C13 . 118.70(18) yes
C11 . C12 . H121 . 121.7 no
C13 . C12 . H121 . 119.6 no
C12 . C13 . C14 . 119.05(17) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C15 . 119.62(17) yes
C13 . C14 . H141 . 121.8 no
C15 . C14 . H141 . 118.6 no
C14 . C15 . N3 . 121.60(17) yes
C14 . C15 . H151 . 120.5 no
N3 . C15 . H151 . 117.9 no
N4 . C16 . C17 . 121.49(17) yes
N4 . C16 . H161 . 122.5 no
C17 . C16 . H161 . 115.5 no
C16 . C17 . C18 . 119.22(18) yes
C16 . C17 . H171 . 122.9 no
C18 . C17 . H171 . 117.8 no
C17 . C18 . C19 . 119.70(17) yes
C17 . C18 . H181 . 121.2 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 118.27(17) yes
C18 . C19 . H191 . 123.8 no
C20 . C19 . H191 . 117.3 no
C19 . C20 . N4 . 121.74(16) yes
C19 . C20 . C21 . 124.54(16) yes
N4 . C20 . C21 . 113.63(14) yes
C20 . C21 . N5 . 111.54(14) yes
C20 . C21 . C22 . 128.11(16) yes
N5 . C21 . C22 . 120.32(16) yes
C21 . C22 . C23 . 117.19(16) yes
C21 . C22 . H221 . 122.3 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 122.13(16) yes
C22 . C23 . Cl2 . 118.90(14) yes
C24 . C23 . Cl2 . 118.97(14) yes
C23 . C24 . C25 . 117.29(16) yes
C23 . C24 . H241 . 126.7 no
C25 . C24 . H241 . 116.0 no
C24 . C25 . N5 . 120.24(16) yes
C24 . C25 . C26 . 127.82(16) yes
N5 . C25 . C26 . 111.94(14) yes
C25 . C26 . N6 . 113.21(15) yes
C25 . C26 . C27 . 125.03(16) yes
N6 . C26 . C27 . 121.75(17) yes
C26 . C27 . C28 . 118.68(18) yes
C26 . C27 . H271 . 122.0 no
C28 . C27 . H271 . 119.3 no
C27 . C28 . C29 . 119.46(18) yes
C27 . C28 . H281 . 124.5 no
C29 . C28 . H281 . 116.1 no
C28 . C29 . C30 . 119.31(18) yes
C28 . C29 . H291 . 122.3 no
C30 . C29 . H291 . 118.3 no
C29 . C30 . N6 . 121.48(17) yes
C29 . C30 . H301 . 125.5 no
N6 . C30 . H301 . 113.0 no
N7 . C33 . C34 . 172.7(5) yes
C33 . C34 . H341 . 111.1 no
C33 . C34 . H342 . 110.2 no
H341 . C34 . H342 . 109.9 no
C33 . C34 . H343 . 107.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 108.5 no
F1 . P1 . F2 . 179.35(9) yes
F1 . P1 . F3 . 90.10(9) yes
F2 . P1 . F3 . 89.91(8) yes
F1 . P1 . F4 . 89.66(10) yes
F2 . P1 . F4 . 90.33(9) yes
F3 . P1 . F4 . 179.67(10) yes
F1 . P1 . F5 . 90.11(9) yes
F2 . P1 . F5 . 89.24(8) yes
F3 . P1 . F5 . 90.45(7) yes
F4 . P1 . F5 . 89.34(8) yes
F1 . P1 . F6 . 90.45(9) yes
F2 . P1 . F6 . 90.20(9) yes
F3 . P1 . F6 . 90.13(8) yes
F4 . P1 . F6 . 90.09(8) yes
F5 . P1 . F6 . 179.20(9) yes
F11 . P2 . F12 . 177.13(13) yes
F11 . P2 . F13 . 89.73(11) yes
F12 . P2 . F13 . 89.30(10) yes
F11 . P2 . F14 . 90.44(12) yes
F12 . P2 . F14 . 90.50(11) yes
F13 . P2 . F14 . 179.30(9) yes
F11 . P2 . F15 . 89.25(12) yes
F12 . P2 . F15 . 88.05(10) yes
F13 . P2 . F15 . 90.41(9) yes
F14 . P2 . F15 . 88.91(9) yes
F11 . P2 . F16 . 91.12(15) yes
F12 . P2 . F16 . 91.58(14) yes
F13 . P2 . F16 . 90.27(10) yes
F14 . P2 . F16 . 90.41(10) yes
F15 . P2 . F16 . 179.23(10) yes
F21 . P3 . F22 . 174.76(19) yes
F21 . P3 . F23 . 85.92(14) yes
F22 . P3 . F23 . 89.36(14) yes
F21 . P3 . F24 . 91.6(2) yes
F22 . P3 . F24 . 92.9(2) yes
F23 . P3 . F24 . 174.8(3) yes
F21 . P3 . F25 . 91.9(2) yes
F22 . P3 . F25 . 85.47(18) yes
F23 . P3 . F25 . 85.84(17) yes
F24 . P3 . F25 . 89.6(2) yes
F21 . P3 . F26 . 89.8(3) yes
F22 . P3 . F26 . 92.6(3) yes
F23 . P3 . F26 . 90.4(3) yes
F24 . P3 . F26 . 94.3(3) yes
F25 . P3 . F26 . 175.7(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . N7 3_565 138 0.91 2.44 3.177(3) yes

# Attachment 'kh422.cif'

data_kh422
_database_code_depnum_ccdc_archive 'CCDC 765853'
#TrackingRef 'kh422.cif'

_audit_creation_date             09-10-15
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'kh422_2_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.3947(8)
_cell_length_b                   17.8294(13)
_cell_length_c                   20.2985(15)
_cell_angle_alpha                89.555(4)
_cell_angle_beta                 87.865(4)
_cell_angle_gamma                83.293(4)
_cell_volume                     4092.8(5)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C70 H59 Co2 F36 N17 P6
# Dc = 1.73 Fooo = 2132.00 Mu = 6.60 M = 2125.99
# Found Formula = C70 H59 Co2 F36 N17 P6
# Dc = 1.73 FOOO = 2132.00 Mu = 6.60 M = 2125.99

_chemical_formula_sum            'C70 H59 Co2 F36 N17 P6'
_chemical_formula_moiety         '2(C30 H22 Co N6), 6(F6 P), 5(C2 H3 N)'
_chemical_compound_source        ?
_chemical_formula_weight         2125.99

_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.32

_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2132
_exptl_absorpt_coefficient_mu    0.660

# Sheldrick geometric approximatio 0.91 0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            79437
_reflns_number_total             16786
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections with Friedels Law is 16786
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 16883

_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         26.452
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        25.923
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   1.42
_oxford_diffrn_Wilson_scale      221.99

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.63

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         12742
_refine_ls_number_restraints     293
_refine_ls_number_parameters     1180
_oxford_refine_ls_R_factor_ref   0.0316
_refine_ls_wR_factor_ref         0.0322
_refine_ls_goodness_of_fit_ref   1.0986
_refine_ls_shift/su_max          0.001743

# The values computed from all data
_oxford_reflns_number_all        16733
_refine_ls_R_factor_all          0.0467
_refine_ls_wR_factor_all         0.0570

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                12742
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_gt          0.0322

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.159 0.123 0.574E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.41193(2) 0.890964(14) 0.252549(12) 0.0147 1.0000 Uani . . . . . . .
N1 N 0.47484(14) 0.80370(9) 0.19909(8) 0.0183 1.0000 Uani D . . . . . .
N2 N 0.38517(13) 0.93514(9) 0.17039(8) 0.0164 1.0000 Uani . . . . . . .
N3 N 0.34764(13) 0.99071(9) 0.28325(8) 0.0172 1.0000 Uani D . . . . . .
N4 N 0.25714(14) 0.85411(9) 0.26475(8) 0.0190 1.0000 Uani D . . . . . .
N5 N 0.43833(14) 0.84303(9) 0.33324(8) 0.0178 1.0000 Uani . . . . . . .
N6 N 0.57026(14) 0.91721(9) 0.26350(8) 0.0169 1.0000 Uani D . . . . . .
C1 C 0.52075(17) 0.73551(11) 0.22023(11) 0.0225 1.0000 Uani D . . . . . .
C2 C 0.56615(18) 0.67904(12) 0.17652(11) 0.0273 1.0000 Uani D . . . . . .
C3 C 0.56411(18) 0.69296(12) 0.10971(11) 0.0281 1.0000 Uani D . . . . . .
C4 C 0.51662(17) 0.76307(12) 0.08747(11) 0.0245 1.0000 Uani D . . . . . .
C5 C 0.47270(16) 0.81777(11) 0.13294(10) 0.0186 1.0000 Uani D . . . . . .
C6 C 0.41939(16) 0.89413(11) 0.11637(10) 0.0186 1.0000 Uani D . . . . . .
C7 C 0.40029(17) 0.92550(12) 0.05450(10) 0.0247 1.0000 Uani D . . . . . .
C8 C 0.34428(17) 0.99879(12) 0.05060(11) 0.0262 1.0000 Uani D . . . . . .
C9 C 0.30748(17) 1.03977(12) 0.10703(10) 0.0231 1.0000 Uani D . . . . . .
C10 C 0.33038(16) 1.00635(11) 0.16775(10) 0.0185 1.0000 Uani D . . . . . .
C11 C 0.30620(16) 1.03836(11) 0.23383(10) 0.0190 1.0000 Uani D . . . . . .
C12 C 0.25175(18) 1.11027(12) 0.24785(11) 0.0266 1.0000 Uani D . . . . . .
C13 C 0.24309(18) 1.13495(12) 0.31245(12) 0.0286 1.0000 Uani D . . . . . .
C14 C 0.29056(18) 1.08814(12) 0.36158(11) 0.0271 1.0000 Uani D . . . . . .
C15 C 0.34165(17) 1.01581(11) 0.34542(10) 0.0223 1.0000 Uani D . . . . . .
C16 C 0.16477(18) 0.86668(11) 0.22604(10) 0.0233 1.0000 Uani D . . . . . .
C17 C 0.05817(18) 0.83830(12) 0.24096(12) 0.0291 1.0000 Uani D . . . . . .
C18 C 0.04882(19) 0.79522(12) 0.29688(12) 0.0310 1.0000 Uani D . . . . . .
C19 C 0.14427(19) 0.78110(11) 0.33735(11) 0.0275 1.0000 Uani D . . . . . .
C20 C 0.24743(18) 0.81200(10) 0.32087(10) 0.0206 1.0000 Uani D . . . . . .
C21 C 0.35367(18) 0.80446(10) 0.36016(10) 0.0194 1.0000 Uani D . . . . . .
C22 C 0.3746(2) 0.76435(11) 0.41811(10) 0.0254 1.0000 Uani D . . . . . .
C23 C 0.4824(2) 0.76676(11) 0.44723(10) 0.0270 1.0000 Uani D . . . . . .
C24 C 0.56799(19) 0.80702(11) 0.41882(10) 0.0243 1.0000 Uani D . . . . . .
C25 C 0.54409(17) 0.84451(11) 0.35983(9) 0.0195 1.0000 Uani D . . . . . .
C26 C 0.62144(17) 0.88787(10) 0.31921(10) 0.0192 1.0000 Uani D . . . . . .
C27 C 0.73512(18) 0.90090(12) 0.33440(11) 0.0250 1.0000 Uani D . . . . . .
C28 C 0.79527(18) 0.94655(11) 0.29300(11) 0.0263 1.0000 Uani D . . . . . .
C29 C 0.74179(18) 0.97723(11) 0.23758(10) 0.0234 1.0000 Uani D . . . . . .
C30 C 0.62922(17) 0.96116(11) 0.22386(10) 0.0203 1.0000 Uani D . . . . . .
Co2 Co 0.89275(2) 0.393131(14) 0.225731(12) 0.0131 1.0000 Uani . . . . . . .
N7 N 1.06182(13) 0.36450(9) 0.21867(8) 0.0166 1.0000 Uani D . . . . . .
N8 N 0.89807(14) 0.35598(8) 0.14043(8) 0.0151 1.0000 Uani . . . . . . .
N9 N 0.72478(13) 0.41340(9) 0.20991(8) 0.0161 1.0000 Uani D . . . . . .
N10 N 0.91025(13) 0.49811(9) 0.20522(8) 0.0156 1.0000 Uani D . . . . . .
N11 N 0.88623(13) 0.42775(9) 0.31191(7) 0.0141 1.0000 Uani . . . . . . .
N12 N 0.87721(13) 0.29673(9) 0.26898(8) 0.0159 1.0000 Uani D . . . . . .
C31 C 1.14068(17) 0.37490(10) 0.26400(10) 0.0210 1.0000 Uani D . . . . . .
C32 C 1.25973(18) 0.34934(11) 0.25395(12) 0.0273 1.0000 Uani D . . . . . .
C33 C 1.29708(18) 0.31217(11) 0.19654(12) 0.0295 1.0000 Uani D . . . . . .
C34 C 1.21606(18) 0.30140(11) 0.14901(11) 0.0240 1.0000 Uani D . . . . . .
C35 C 1.09843(17) 0.32872(10) 0.16104(10) 0.0183 1.0000 Uani D . . . . . .
C36 C 1.00248(17) 0.32323(10) 0.11551(9) 0.0175 1.0000 Uani D . . . . . .
C37 C 1.00717(19) 0.28822(11) 0.05468(10) 0.0227 1.0000 Uani D . . . . . .
C38 C 0.9028(2) 0.28791(11) 0.02151(10) 0.0248 1.0000 Uani D . . . . . .
C39 C 0.79638(19) 0.32218(11) 0.04784(10) 0.0220 1.0000 Uani D . . . . . .
C40 C 0.79611(17) 0.35680(10) 0.10876(9) 0.0167 1.0000 Uani D . . . . . .
C41 C 0.69569(17) 0.39468(10) 0.14796(9) 0.0168 1.0000 Uani D . . . . . .
C42 C 0.58189(17) 0.41216(11) 0.12615(10) 0.0222 1.0000 Uani D . . . . . .
C43 C 0.49603(18) 0.44779(11) 0.16864(11) 0.0255 1.0000 Uani D . . . . . .
C44 C 0.52519(17) 0.46526(11) 0.23178(11) 0.0251 1.0000 Uani D . . . . . .
C45 C 0.64056(17) 0.44750(11) 0.25101(10) 0.0205 1.0000 Uani D . . . . . .
C46 C 0.92254(16) 0.52893(11) 0.14523(10) 0.0197 1.0000 Uani D . . . . . .
C47 C 0.92304(17) 0.60611(12) 0.13736(11) 0.0252 1.0000 Uani D . . . . . .
C48 C 0.91069(18) 0.65227(12) 0.19230(11) 0.0275 1.0000 Uani D . . . . . .
C49 C 0.90117(17) 0.62070(11) 0.25427(11) 0.0235 1.0000 Uani D . . . . . .
C50 C 0.90170(16) 0.54305(10) 0.25984(9) 0.0166 1.0000 Uani D . . . . . .
C51 C 0.89148(15) 0.50169(10) 0.32225(9) 0.0164 1.0000 Uani D . . . . . .
C52 C 0.88751(16) 0.52901(11) 0.38608(10) 0.0198 1.0000 Uani D . . . . . .
C53 C 0.87682(16) 0.47853(11) 0.43782(10) 0.0212 1.0000 Uani D . . . . . .
C54 C 0.87048(16) 0.40261(11) 0.42590(10) 0.0200 1.0000 Uani D . . . . . .
C55 C 0.87641(15) 0.37788(10) 0.36125(9) 0.0158 1.0000 Uani D . . . . . .
C56 C 0.87520(16) 0.30067(11) 0.33611(9) 0.0176 1.0000 Uani D . . . . . .
C57 C 0.87680(16) 0.23627(11) 0.37462(10) 0.0215 1.0000 Uani D . . . . . .
C58 C 0.88312(17) 0.16629(12) 0.34421(11) 0.0255 1.0000 Uani D . . . . . .
C59 C 0.88483(18) 0.16311(12) 0.27638(11) 0.0269 1.0000 Uani D . . . . . .
C60 C 0.88017(17) 0.22922(11) 0.24008(10) 0.0219 1.0000 Uani D . . . . . .
N13 N 0.23579(18) 0.75481(13) 0.10861(11) 0.0404 1.0000 Uani . . . . . . .
C61 C 0.23884(19) 0.70049(15) 0.13869(12) 0.0320 1.0000 Uani D . . . . . .
C62 C 0.2419(3) 0.63222(16) 0.17798(14) 0.0465 1.0000 Uani D . . . . . .
N14 N 0.62350(18) 0.61505(12) 0.33322(11) 0.0373 1.0000 Uani . . . . . . .
C63 C 0.60319(19) 0.59413(12) 0.38502(12) 0.0285 1.0000 Uani D . . . . . .
C64 C 0.5788(2) 0.56609(14) 0.45109(12) 0.0371 1.0000 Uani D . . . . . .
N15 N 0.4044(2) 0.64289(15) 0.59551(15) 0.0567 1.0000 Uani . . . . . . .
C65 C 0.4340(2) 0.68992(16) 0.62528(13) 0.0392 1.0000 Uani D . . . . . .
C66 C 0.4709(4) 0.74998(19) 0.66344(18) 0.0751 1.0000 Uani D . . . . . .
N16 N 0.06515(19) 0.98522(13) 0.35440(12) 0.0409 1.0000 Uani . . . . . . .
C67 C 0.0532(2) 0.95336(14) 0.40281(14) 0.0372 1.0000 Uani D . . . . . .
C68 C 0.0361(3) 0.91142(17) 0.46368(15) 0.0529 1.0000 Uani D . . . . . .
N17 N 0.0204(2) 1.10120(19) 0.13436(13) 0.0656 1.0000 Uani . . . . . . .
C69 C -0.0355(2) 1.09151(16) 0.09112(13) 0.0405 1.0000 Uani D . . . . . .
C70 C -0.1079(2) 1.08064(14) 0.03513(13) 0.0360 1.0000 Uani D . . . . . .
P1 P 0.81872(5) 0.84579(3) 0.08441(3) 0.0226 1.0000 Uani . . . . . . .
F1 F 0.69064(12) 0.89216(8) 0.07926(7) 0.0404 1.0000 Uani . . . . . . .
F2 F 0.94674(12) 0.79914(8) 0.09050(7) 0.0388 1.0000 Uani . . . . . . .
F3 F 0.78273(13) 0.81997(7) 0.15753(6) 0.0364 1.0000 Uani . . . . . . .
F4 F 0.77240(13) 0.77258(8) 0.05491(8) 0.0441 1.0000 Uani . . . . . . .
F5 F 0.85411(12) 0.87180(8) 0.01152(7) 0.0375 1.0000 Uani . . . . . . .
F6 F 0.86820(14) 0.91815(8) 0.11371(8) 0.0454 1.0000 Uani . . . . . . .
P2 P 0.75673(5) 0.52960(3) -0.02751(3) 0.0223 1.0000 Uani . . . . . . .
F7 F 0.64683(12) 0.59158(8) -0.04026(7) 0.0367 1.0000 Uani . . . . . . .
F8 F 0.86720(12) 0.46806(8) -0.01484(8) 0.0415 1.0000 Uani . . . . . . .
F9 F 0.72110(12) 0.52924(8) 0.04975(6) 0.0326 1.0000 Uani . . . . . . .
F10 F 0.67579(13) 0.46366(8) -0.03943(7) 0.0397 1.0000 Uani . . . . . . .
F11 F 0.79213(12) 0.53000(7) -0.10503(6) 0.0345 1.0000 Uani . . . . . . .
F12 F 0.83724(12) 0.59561(8) -0.01577(7) 0.0360 1.0000 Uani . . . . . . .
P3 P 0.24205(5) 0.55768(3) 0.36313(3) 0.0255 1.0000 Uani . . . . . . .
F13 F 0.12422(13) 0.60977(9) 0.34613(10) 0.0570 1.0000 Uani . . . . . . .
F14 F 0.36135(14) 0.50559(10) 0.37744(10) 0.0624 1.0000 Uani . . . . . . .
F15 F 0.24518(17) 0.59676(11) 0.43274(8) 0.0640 1.0000 Uani . . . . . . .
F16 F 0.16598(12) 0.49516(8) 0.39392(7) 0.0386 1.0000 Uani . . . . . . .
F17 F 0.24205(16) 0.51891(9) 0.29211(7) 0.0503 1.0000 Uani . . . . . . .
F18 F 0.31734(12) 0.62088(8) 0.33171(7) 0.0368 1.0000 Uani . . . . . . .
P4 P 0.64408(5) 1.06816(3) 0.44360(3) 0.0288 1.0000 Uani . . . . . . .
F19 F 0.51229(13) 1.10936(9) 0.45247(8) 0.0489 1.0000 Uani . . . . . . .
F20 F 0.77796(12) 1.02794(8) 0.43337(7) 0.0367 1.0000 Uani . . . . . . .
F21 F 0.65501(15) 1.06337(8) 0.52154(7) 0.0446 1.0000 Uani . . . . . . .
F22 F 0.69342(13) 1.14901(7) 0.44493(7) 0.0383 1.0000 Uani . . . . . . .
F23 F 0.63523(15) 1.07431(9) 0.36534(7) 0.0482 1.0000 Uani . . . . . . .
F24 F 0.59603(15) 0.98812(9) 0.44227(8) 0.0520 1.0000 Uani . . . . . . .
P5 P 0.58035(4) 1.16461(3) 0.13409(3) 0.0212 1.0000 Uani . . . . . . .
F25 F 0.44873(12) 1.18596(8) 0.10945(9) 0.0487 1.0000 Uani . . . . . . .
F26 F 0.71185(11) 1.14353(8) 0.15749(7) 0.0377 1.0000 Uani . . . . . . .
F27 F 0.52885(14) 1.13440(8) 0.20168(7) 0.0447 1.0000 Uani . . . . . . .
F28 F 0.58310(11) 1.08192(7) 0.10252(6) 0.0284 1.0000 Uani . . . . . . .
F29 F 0.63060(14) 1.19487(8) 0.06544(7) 0.0398 1.0000 Uani . . . . . . .
F30 F 0.57825(12) 1.24728(7) 0.16547(7) 0.0360 1.0000 Uani . . . . . . .
P6 P 0.14159(5) 1.27783(3) 0.49650(3) 0.0289 1.0000 Uani . . . . . . .
F31 F 0.00612(12) 1.26444(8) 0.51274(7) 0.0387 1.0000 Uani . . . . . . .
F32 F 0.27626(13) 1.29047(9) 0.48117(8) 0.0480 1.0000 Uani . . . . . . .
F33 F 0.16226(15) 1.28237(8) 0.57443(7) 0.0472 1.0000 Uani . . . . . . .
F34 F 0.10326(14) 1.36663(8) 0.49451(8) 0.0435 1.0000 Uani . . . . . . .
F35 F 0.11967(12) 1.27259(8) 0.41943(7) 0.0388 1.0000 Uani . . . . . . .
F36 F 0.17951(12) 1.18855(7) 0.49973(8) 0.0408 1.0000 Uani . . . . . . .
H11 H 0.5223 0.7269 0.2659 0.0281 1.0000 Uiso DR . . . . . .
H21 H 0.5973 0.6321 0.1928 0.0333 1.0000 Uiso DR . . . . . .
H31 H 0.5959 0.6549 0.0798 0.0354 1.0000 Uiso DR . . . . . .
H41 H 0.5140 0.7738 0.0415 0.0310 1.0000 Uiso DR . . . . . .
H71 H 0.4238 0.8968 0.0156 0.0299 1.0000 Uiso DR . . . . . .
H81 H 0.3306 1.0216 0.0081 0.0332 1.0000 Uiso DR . . . . . .
H91 H 0.2699 1.0896 0.1040 0.0294 1.0000 Uiso DR . . . . . .
H121 H 0.2221 1.1418 0.2132 0.0324 1.0000 Uiso DR . . . . . .
H131 H 0.2050 1.1837 0.3227 0.0350 1.0000 Uiso DR . . . . . .
H141 H 0.2880 1.1046 0.4057 0.0333 1.0000 Uiso DR . . . . . .
H151 H 0.3735 0.9823 0.3788 0.0281 1.0000 Uiso DR . . . . . .
H161 H 0.1733 0.8955 0.1875 0.0290 1.0000 Uiso DR . . . . . .
H171 H -0.0056 0.8492 0.2128 0.0365 1.0000 Uiso DR . . . . . .
H181 H -0.0231 0.7756 0.3080 0.0381 1.0000 Uiso DR . . . . . .
H191 H 0.1390 0.7513 0.3767 0.0343 1.0000 Uiso DR . . . . . .
H221 H 0.3164 0.7368 0.4372 0.0311 1.0000 Uiso DR . . . . . .
H231 H 0.4982 0.7400 0.4871 0.0320 1.0000 Uiso DR . . . . . .
H241 H 0.6403 0.8095 0.4396 0.0292 1.0000 Uiso DR . . . . . .
H271 H 0.7700 0.8792 0.3732 0.0316 1.0000 Uiso DR . . . . . .
H281 H 0.8720 0.9569 0.3030 0.0326 1.0000 Uiso DR . . . . . .
H291 H 0.7805 1.0088 0.2095 0.0297 1.0000 Uiso DR . . . . . .
H301 H 0.5926 0.9817 0.1849 0.0252 1.0000 Uiso DR . . . . . .
H311 H 1.1138 0.3995 0.3040 0.0267 1.0000 Uiso DR . . . . . .
H321 H 1.3130 0.3577 0.2865 0.0344 1.0000 Uiso DR . . . . . .
H331 H 1.3769 0.2941 0.1889 0.0353 1.0000 Uiso DR . . . . . .
H341 H 1.2413 0.2768 0.1087 0.0302 1.0000 Uiso DR . . . . . .
H371 H 1.0795 0.2648 0.0361 0.0281 1.0000 Uiso DR . . . . . .
H381 H 0.9054 0.2635 -0.0196 0.0314 1.0000 Uiso DR . . . . . .
H391 H 0.7250 0.3217 0.0246 0.0281 1.0000 Uiso DR . . . . . .
H421 H 0.5640 0.4002 0.0825 0.0285 1.0000 Uiso DR . . . . . .
H431 H 0.4180 0.4609 0.1539 0.0316 1.0000 Uiso DR . . . . . .
H441 H 0.4683 0.4893 0.2621 0.0308 1.0000 Uiso DR . . . . . .
H451 H 0.6604 0.4598 0.2950 0.0251 1.0000 Uiso DR . . . . . .
H461 H 0.9313 0.4963 0.1084 0.0237 1.0000 Uiso DR . . . . . .
H471 H 0.9302 0.6263 0.0948 0.0309 1.0000 Uiso DR . . . . . .
H481 H 0.9079 0.7051 0.1873 0.0336 1.0000 Uiso DR . . . . . .
H491 H 0.8941 0.6514 0.2934 0.0290 1.0000 Uiso DR . . . . . .
H521 H 0.8923 0.5806 0.3935 0.0250 1.0000 Uiso DR . . . . . .
H531 H 0.8721 0.4966 0.4813 0.0261 1.0000 Uiso DR . . . . . .
H541 H 0.8626 0.3686 0.4618 0.0249 1.0000 Uiso DR . . . . . .
H571 H 0.8741 0.2402 0.4210 0.0265 1.0000 Uiso DR . . . . . .
H581 H 0.8852 0.1216 0.3703 0.0321 1.0000 Uiso DR . . . . . .
H591 H 0.8896 0.1167 0.2541 0.0330 1.0000 Uiso DR . . . . . .
H601 H 0.8795 0.2278 0.1928 0.0272 1.0000 Uiso DR . . . . . .
H621 H 0.2101 0.5945 0.1535 0.0722 1.0000 Uiso DR . . . . . .
H623 H 0.3203 0.6152 0.1867 0.0725 1.0000 Uiso DR . . . . . .
H622 H 0.1966 0.6425 0.2181 0.0727 1.0000 Uiso DR . . . . . .
H641 H 0.4991 0.5828 0.4634 0.0563 1.0000 Uiso DR . . . . . .
H643 H 0.6305 0.5847 0.4818 0.0563 1.0000 Uiso DR . . . . . .
H642 H 0.5910 0.5120 0.4493 0.0559 1.0000 Uiso DR . . . . . .
H661 H 0.4726 0.7351 0.7088 0.1131 1.0000 Uiso DR . . . . . .
H662 H 0.4190 0.7960 0.6574 0.1132 1.0000 Uiso DR . . . . . .
H663 H 0.5476 0.7579 0.6473 0.1131 1.0000 Uiso DR . . . . . .
H681 H 0.0950 0.9222 0.4953 0.0840 1.0000 Uiso DR . . . . . .
H682 H -0.0431 0.9272 0.4840 0.0838 1.0000 Uiso DR . . . . . .
H683 H 0.0439 0.8566 0.4550 0.0837 1.0000 Uiso DR . . . . . .
H701 H -0.1301 1.0304 0.0358 0.0567 1.0000 Uiso DR . . . . . .
H702 H -0.0638 1.0864 -0.0047 0.0569 1.0000 Uiso DR . . . . . .
H703 H -0.1765 1.1172 0.0352 0.0567 1.0000 Uiso DR . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01467(12) 0.01537(12) 0.01403(13) -0.00008(9) -0.00178(9) -0.00093(9)
N1 0.0155(8) 0.0186(8) 0.0211(9) -0.0017(6) -0.0012(6) -0.0026(6)
N2 0.0142(7) 0.0194(8) 0.0159(8) 0.0007(6) -0.0024(6) -0.0031(6)
N3 0.0149(8) 0.0170(8) 0.0200(8) -0.0020(6) -0.0011(6) -0.0021(6)
N4 0.0176(8) 0.0191(8) 0.0205(9) -0.0041(7) -0.0001(6) -0.0023(6)
N5 0.0216(8) 0.0170(8) 0.0144(8) 0.0006(6) -0.0002(6) -0.0011(6)
N6 0.0164(8) 0.0162(8) 0.0180(8) -0.0025(6) -0.0017(6) -0.0004(6)
C1 0.0208(10) 0.0212(10) 0.0250(11) 0.0007(8) -0.0020(8) -0.0005(8)
C2 0.0257(11) 0.0212(10) 0.0343(12) -0.0037(9) 0.0000(9) 0.0009(8)
C3 0.0245(11) 0.0262(11) 0.0331(12) -0.0105(9) 0.0048(9) -0.0016(9)
C4 0.0203(10) 0.0310(11) 0.0222(11) -0.0061(9) 0.0018(8) -0.0037(8)
C5 0.0144(9) 0.0236(10) 0.0186(10) -0.0007(8) -0.0002(7) -0.0052(7)
C6 0.0141(9) 0.0247(10) 0.0176(10) -0.0022(8) -0.0011(7) -0.0046(7)
C7 0.0224(10) 0.0338(12) 0.0188(10) 0.0002(8) -0.0018(8) -0.0069(9)
C8 0.0252(11) 0.0316(12) 0.0228(11) 0.0085(9) -0.0060(8) -0.0060(9)
C9 0.0194(10) 0.0225(10) 0.0280(11) 0.0061(8) -0.0060(8) -0.0038(8)
C10 0.0136(9) 0.0189(9) 0.0234(10) 0.0021(8) -0.0037(7) -0.0032(7)
C11 0.0167(9) 0.0185(9) 0.0222(10) -0.0002(8) -0.0018(7) -0.0032(7)
C12 0.0256(11) 0.0205(10) 0.0334(12) 0.0006(9) -0.0039(9) -0.0002(8)
C13 0.0299(11) 0.0179(10) 0.0375(13) -0.0060(9) -0.0013(9) 0.0001(8)
C14 0.0299(11) 0.0268(11) 0.0252(11) -0.0095(9) 0.0023(9) -0.0063(9)
C15 0.0211(10) 0.0241(10) 0.0218(10) -0.0019(8) -0.0004(8) -0.0035(8)
C16 0.0207(10) 0.0257(11) 0.0237(11) -0.0051(8) -0.0012(8) -0.0025(8)
C17 0.0197(10) 0.0305(12) 0.0380(13) -0.0128(10) -0.0029(9) -0.0052(9)
C18 0.0226(11) 0.0245(11) 0.0467(14) -0.0108(10) 0.0074(10) -0.0086(9)
C19 0.0275(11) 0.0209(10) 0.0340(12) -0.0039(9) 0.0085(9) -0.0055(8)
C20 0.0240(10) 0.0145(9) 0.0228(10) -0.0031(7) 0.0047(8) -0.0020(7)
C21 0.0248(10) 0.0135(9) 0.0190(10) -0.0032(7) 0.0036(8) 0.0003(7)
C22 0.0360(12) 0.0174(10) 0.0220(11) -0.0006(8) 0.0064(9) -0.0020(8)
C23 0.0440(13) 0.0184(10) 0.0172(10) 0.0004(8) -0.0028(9) 0.0032(9)
C24 0.0318(11) 0.0203(10) 0.0197(10) -0.0021(8) -0.0060(8) 0.0035(8)
C25 0.0227(10) 0.0171(9) 0.0180(10) -0.0038(7) -0.0041(8) 0.0025(7)
C26 0.0213(10) 0.0161(9) 0.0196(10) -0.0037(7) -0.0030(8) 0.0018(7)
C27 0.0209(10) 0.0266(11) 0.0267(11) -0.0068(9) -0.0073(8) 0.0042(8)
C28 0.0174(10) 0.0267(11) 0.0347(12) -0.0128(9) -0.0004(9) -0.0014(8)
C29 0.0205(10) 0.0214(10) 0.0287(11) -0.0068(8) 0.0039(8) -0.0046(8)
C30 0.0199(9) 0.0191(10) 0.0213(10) -0.0035(8) 0.0012(8) -0.0005(7)
Co2 0.01251(12) 0.01332(12) 0.01370(13) -0.00099(9) -0.00016(9) -0.00223(9)
N7 0.0141(7) 0.0142(8) 0.0213(8) 0.0006(6) -0.0004(6) -0.0012(6)
N8 0.0180(8) 0.0135(7) 0.0140(8) -0.0001(6) 0.0019(6) -0.0035(6)
N9 0.0147(8) 0.0166(8) 0.0173(8) 0.0002(6) -0.0014(6) -0.0028(6)
N10 0.0131(7) 0.0146(8) 0.0191(8) 0.0009(6) -0.0019(6) -0.0013(6)
N11 0.0122(7) 0.0165(8) 0.0136(8) -0.0016(6) -0.0010(6) -0.0014(6)
N12 0.0142(7) 0.0167(8) 0.0172(8) 0.0007(6) -0.0005(6) -0.0033(6)
C31 0.0191(10) 0.0182(10) 0.0260(11) -0.0018(8) -0.0021(8) -0.0028(8)
C32 0.0169(10) 0.0256(11) 0.0396(13) -0.0013(9) -0.0061(9) -0.0018(8)
C33 0.0169(10) 0.0255(11) 0.0448(14) 0.0014(10) 0.0020(9) 0.0020(8)
C34 0.0210(10) 0.0188(10) 0.0311(11) -0.0001(8) 0.0060(8) 0.0010(8)
C35 0.0192(9) 0.0136(9) 0.0219(10) 0.0022(7) 0.0033(8) -0.0022(7)
C36 0.0202(9) 0.0127(9) 0.0193(10) 0.0022(7) 0.0046(7) -0.0029(7)
C37 0.0297(11) 0.0178(10) 0.0200(10) -0.0017(8) 0.0075(8) -0.0028(8)
C38 0.0377(12) 0.0204(10) 0.0174(10) -0.0037(8) 0.0025(9) -0.0085(9)
C39 0.0285(11) 0.0215(10) 0.0175(10) 0.0003(8) -0.0034(8) -0.0087(8)
C40 0.0206(9) 0.0133(9) 0.0171(9) 0.0033(7) -0.0032(7) -0.0053(7)
C41 0.0185(9) 0.0161(9) 0.0170(9) 0.0012(7) -0.0020(7) -0.0071(7)
C42 0.0216(10) 0.0232(10) 0.0234(10) 0.0023(8) -0.0058(8) -0.0070(8)
C43 0.0168(10) 0.0268(11) 0.0334(12) 0.0041(9) -0.0053(8) -0.0035(8)
C44 0.0161(10) 0.0275(11) 0.0309(12) -0.0009(9) 0.0029(8) -0.0006(8)
C45 0.0187(9) 0.0225(10) 0.0203(10) -0.0021(8) 0.0020(8) -0.0036(8)
C46 0.0206(10) 0.0212(10) 0.0178(10) 0.0004(8) -0.0027(8) -0.0041(8)
C47 0.0300(11) 0.0236(10) 0.0230(11) 0.0071(8) -0.0050(9) -0.0067(9)
C48 0.0346(12) 0.0164(10) 0.0326(12) 0.0047(8) -0.0099(9) -0.0055(8)
C49 0.0267(11) 0.0159(9) 0.0281(11) -0.0029(8) -0.0056(9) -0.0019(8)
C50 0.0136(9) 0.0153(9) 0.0207(10) -0.0022(7) -0.0022(7) -0.0009(7)
C51 0.0115(8) 0.0179(9) 0.0198(10) -0.0015(7) -0.0013(7) -0.0011(7)
C52 0.0179(9) 0.0181(9) 0.0233(10) -0.0046(8) -0.0019(8) -0.0009(7)
C53 0.0196(10) 0.0257(10) 0.0177(10) -0.0041(8) -0.0014(8) 0.0001(8)
C54 0.0193(9) 0.0239(10) 0.0166(9) 0.0012(8) -0.0012(7) -0.0013(8)
C55 0.0117(8) 0.0186(9) 0.0170(9) -0.0004(7) -0.0016(7) -0.0003(7)
C56 0.0139(9) 0.0205(10) 0.0187(10) 0.0002(7) 0.0003(7) -0.0034(7)
C57 0.0224(10) 0.0240(10) 0.0189(10) 0.0033(8) -0.0016(8) -0.0066(8)
C58 0.0297(11) 0.0187(10) 0.0287(11) 0.0051(8) -0.0006(9) -0.0062(8)
C59 0.0361(12) 0.0181(10) 0.0281(12) -0.0026(8) 0.0016(9) -0.0096(9)
C60 0.0266(10) 0.0195(10) 0.0206(10) -0.0014(8) 0.0003(8) -0.0080(8)
N13 0.0306(11) 0.0472(14) 0.0450(13) -0.0060(11) -0.0073(9) -0.0086(10)
C61 0.0232(11) 0.0450(15) 0.0291(12) -0.0147(11) -0.0013(9) -0.0084(10)
C62 0.0515(16) 0.0473(16) 0.0424(16) -0.0053(12) -0.0045(13) -0.0116(13)
N14 0.0327(11) 0.0397(12) 0.0375(13) 0.0032(9) 0.0008(9) 0.0036(9)
C63 0.0220(11) 0.0254(11) 0.0371(14) -0.0049(10) -0.0007(9) 0.0012(8)
C64 0.0390(13) 0.0357(13) 0.0353(13) 0.0004(10) 0.0067(11) -0.0022(10)
N15 0.0401(13) 0.0555(16) 0.0743(19) -0.0108(14) 0.0104(12) -0.0087(12)
C65 0.0362(13) 0.0438(15) 0.0354(14) 0.0053(12) 0.0020(11) 0.0026(11)
C66 0.109(3) 0.0492(19) 0.067(2) -0.0027(16) -0.051(2) 0.0095(19)
N16 0.0327(11) 0.0397(12) 0.0513(14) -0.0020(11) -0.0044(10) -0.0078(9)
C67 0.0281(12) 0.0327(13) 0.0517(17) -0.0117(12) -0.0055(11) -0.0055(10)
C68 0.069(2) 0.0436(16) 0.0477(17) -0.0029(13) 0.0004(14) -0.0129(14)
N17 0.0336(13) 0.120(3) 0.0414(15) -0.0163(15) 0.0031(11) -0.0017(14)
C69 0.0244(12) 0.0587(17) 0.0370(14) -0.0053(12) 0.0074(11) -0.0012(11)
C70 0.0288(12) 0.0377(13) 0.0416(14) -0.0048(11) 0.0018(10) -0.0055(10)
P1 0.0225(3) 0.0211(3) 0.0224(3) 0.0024(2) 0.0049(2) 0.0031(2)
F1 0.0293(7) 0.0469(8) 0.0395(8) 0.0146(6) 0.0080(6) 0.0155(6)
F2 0.0272(7) 0.0470(8) 0.0376(8) 0.0006(6) 0.0024(6) 0.0140(6)
F3 0.0466(8) 0.0307(7) 0.0271(7) 0.0090(5) 0.0125(6) 0.0108(6)
F4 0.0399(8) 0.0435(8) 0.0506(9) -0.0174(7) 0.0151(7) -0.0155(7)
F5 0.0365(7) 0.0459(8) 0.0272(7) 0.0097(6) 0.0107(6) 0.0034(6)
F6 0.0535(9) 0.0366(8) 0.0474(9) -0.0143(7) 0.0154(7) -0.0148(7)
P2 0.0214(3) 0.0214(3) 0.0247(3) 0.0034(2) -0.0039(2) -0.0050(2)
F7 0.0322(7) 0.0387(8) 0.0370(8) 0.0013(6) -0.0094(6) 0.0076(6)
F8 0.0321(7) 0.0359(8) 0.0540(9) 0.0154(7) 0.0012(6) 0.0054(6)
F9 0.0354(7) 0.0388(7) 0.0248(7) 0.0052(5) -0.0017(5) -0.0090(6)
F10 0.0436(8) 0.0365(8) 0.0435(8) -0.0031(6) -0.0022(6) -0.0232(6)
F11 0.0445(8) 0.0323(7) 0.0270(7) -0.0002(5) 0.0034(6) -0.0071(6)
F12 0.0409(8) 0.0359(7) 0.0358(8) 0.0065(6) -0.0105(6) -0.0223(6)
P3 0.0227(3) 0.0284(3) 0.0258(3) -0.0050(2) 0.0016(2) -0.0048(2)
F13 0.0283(8) 0.0366(8) 0.1059(15) 0.0052(9) -0.0049(8) -0.0019(6)
F14 0.0341(9) 0.0618(11) 0.0885(14) 0.0228(10) -0.0019(8) 0.0038(8)
F15 0.0850(13) 0.0835(13) 0.0318(9) -0.0247(8) 0.0197(8) -0.0498(11)
F16 0.0379(8) 0.0399(8) 0.0396(8) 0.0008(6) 0.0064(6) -0.0138(6)
F17 0.0791(12) 0.0420(9) 0.0342(8) -0.0120(7) 0.0057(8) -0.0271(8)
F18 0.0384(8) 0.0389(8) 0.0362(8) -0.0051(6) 0.0030(6) -0.0184(6)
P4 0.0322(3) 0.0279(3) 0.0265(3) -0.0048(2) 0.0061(2) -0.0062(2)
F19 0.0341(8) 0.0588(10) 0.0521(10) -0.0257(8) 0.0014(7) 0.0017(7)
F20 0.0350(7) 0.0325(7) 0.0415(8) -0.0034(6) 0.0008(6) 0.0004(6)
F21 0.0683(10) 0.0386(8) 0.0267(7) 0.0010(6) 0.0060(7) -0.0078(7)
F22 0.0485(8) 0.0277(7) 0.0387(8) -0.0029(6) 0.0139(6) -0.0085(6)
F23 0.0617(10) 0.0489(9) 0.0295(8) -0.0099(7) -0.0024(7) 0.0136(8)
F24 0.0562(10) 0.0426(9) 0.0598(10) -0.0203(7) 0.0224(8) -0.0235(7)
P5 0.0185(2) 0.0189(3) 0.0262(3) -0.0022(2) 0.0008(2) -0.00222(19)
F25 0.0244(7) 0.0365(8) 0.0853(12) -0.0092(8) -0.0171(7) 0.0006(6)
F26 0.0246(7) 0.0430(8) 0.0445(8) -0.0096(6) -0.0118(6) 0.0039(6)
F27 0.0637(10) 0.0398(8) 0.0320(8) -0.0088(6) 0.0198(7) -0.0184(7)
F28 0.0386(7) 0.0212(6) 0.0254(7) -0.0031(5) 0.0000(5) -0.0036(5)
F29 0.0557(9) 0.0339(7) 0.0319(8) 0.0066(6) 0.0017(6) -0.0165(7)
F30 0.0322(7) 0.0234(7) 0.0529(9) -0.0115(6) 0.0023(6) -0.0057(5)
P6 0.0319(3) 0.0225(3) 0.0321(3) -0.0057(2) -0.0126(2) 0.0016(2)
F31 0.0335(7) 0.0381(8) 0.0428(8) 0.0011(6) -0.0042(6) 0.0039(6)
F32 0.0346(8) 0.0479(9) 0.0636(10) 0.0096(8) -0.0186(7) -0.0094(7)
F33 0.0634(10) 0.0404(8) 0.0360(8) -0.0059(6) -0.0221(7) 0.0086(7)
F34 0.0571(9) 0.0247(7) 0.0488(9) -0.0051(6) -0.0229(7) 0.0023(6)
F35 0.0363(8) 0.0491(9) 0.0303(7) -0.0104(6) -0.0084(6) 0.0007(6)
F36 0.0384(8) 0.0243(7) 0.0587(10) -0.0080(6) -0.0104(7) 0.0043(6)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06986(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.9545(16) yes
Co1 . N2 . 1.8590(16) yes
Co1 . N3 . 1.9408(16) yes
Co1 . N4 . 1.9595(16) yes
Co1 . N5 . 1.8596(16) yes
Co1 . N6 . 1.9369(16) yes
N1 . C1 . 1.340(3) yes
N1 . C5 . 1.365(3) yes
N2 . C6 . 1.343(2) yes
N2 . C10 . 1.349(2) yes
N3 . C11 . 1.371(3) yes
N3 . C15 . 1.339(3) yes
N4 . C16 . 1.334(3) yes
N4 . C20 . 1.368(3) yes
N5 . C21 . 1.346(3) yes
N5 . C25 . 1.342(3) yes
N6 . C26 . 1.364(3) yes
N6 . C30 . 1.336(3) yes
C1 . C2 . 1.388(3) yes
C1 . H11 . 0.939 no
C2 . C3 . 1.377(3) yes
C2 . H21 . 0.933 no
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.945 no
C4 . C5 . 1.385(3) yes
C4 . H41 . 0.952 no
C5 . C6 . 1.467(3) yes
C6 . C7 . 1.385(3) yes
C7 . C8 . 1.389(3) yes
C7 . H71 . 0.957 no
C8 . C9 . 1.388(3) yes
C8 . H81 . 0.961 no
C9 . C10 . 1.385(3) yes
C9 . H91 . 0.943 no
C10 . C11 . 1.466(3) yes
C11 . C12 . 1.384(3) yes
C12 . C13 . 1.383(3) yes
C12 . H121 . 0.945 no
C13 . C14 . 1.380(3) yes
C13 . H131 . 0.946 no
C14 . C15 . 1.388(3) yes
C14 . H141 . 0.944 no
C15 . H151 . 0.954 no
C16 . C17 . 1.392(3) yes
C16 . H161 . 0.941 no
C17 . C18 . 1.374(3) yes
C17 . H171 . 0.942 no
C18 . C19 . 1.386(3) yes
C18 . H181 . 0.947 no
C19 . C20 . 1.384(3) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.467(3) yes
C21 . C22 . 1.386(3) yes
C22 . C23 . 1.388(3) yes
C22 . H221 . 0.940 no
C23 . C24 . 1.383(3) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.387(3) yes
C24 . H241 . 0.945 no
C25 . C26 . 1.466(3) yes
C26 . C27 . 1.389(3) yes
C27 . C28 . 1.384(3) yes
C27 . H271 . 0.955 no
C28 . C29 . 1.378(3) yes
C28 . H281 . 0.944 no
C29 . C30 . 1.385(3) yes
C29 . H291 . 0.934 no
C30 . H301 . 0.958 no
Co2 . N7 . 1.9348(15) yes
Co2 . N8 . 1.8550(15) yes
Co2 . N9 . 1.9440(15) yes
Co2 . N10 . 1.9457(15) yes
Co2 . N11 . 1.8555(15) yes
Co2 . N12 . 1.9474(16) yes
N7 . C31 . 1.338(3) yes
N7 . C35 . 1.365(3) yes
N8 . C36 . 1.345(2) yes
N8 . C40 . 1.347(2) yes
N9 . C41 . 1.366(2) yes
N9 . C45 . 1.341(2) yes
N10 . C46 . 1.341(3) yes
N10 . C50 . 1.367(2) yes
N11 . C51 . 1.345(2) yes
N11 . C55 . 1.344(2) yes
N12 . C56 . 1.364(2) yes
N12 . C60 . 1.340(2) yes
C31 . C32 . 1.388(3) yes
C31 . H311 . 0.949 no
C32 . C33 . 1.374(3) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.389(3) yes
C33 . H331 . 0.937 no
C34 . C35 . 1.385(3) yes
C34 . H341 . 0.951 no
C35 . C36 . 1.470(3) yes
C36 . C37 . 1.384(3) yes
C37 . C38 . 1.389(3) yes
C37 . H371 . 0.946 no
C38 . C39 . 1.383(3) yes
C38 . H381 . 0.942 no
C39 . C40 . 1.386(3) yes
C39 . H391 . 0.956 no
C40 . C41 . 1.469(3) yes
C41 . C42 . 1.386(3) yes
C42 . C43 . 1.380(3) yes
C42 . H421 . 0.948 no
C43 . C44 . 1.383(3) yes
C43 . H431 . 0.952 no
C44 . C45 . 1.386(3) yes
C44 . H441 . 0.944 no
C45 . H451 . 0.962 no
C46 . C47 . 1.385(3) yes
C46 . H461 . 0.947 no
C47 . C48 . 1.384(3) yes
C47 . H471 . 0.937 no
C48 . C49 . 1.380(3) yes
C48 . H481 . 0.944 no
C49 . C50 . 1.387(3) yes
C49 . H491 . 0.963 no
C50 . C51 . 1.469(3) yes
C51 . C52 . 1.385(3) yes
C52 . C53 . 1.389(3) yes
C52 . H521 . 0.941 no
C53 . C54 . 1.388(3) yes
C53 . H531 . 0.938 no
C54 . C55 . 1.384(3) yes
C54 . H541 . 0.952 no
C55 . C56 . 1.473(3) yes
C56 . C57 . 1.383(3) yes
C57 . C58 . 1.389(3) yes
C57 . H571 . 0.943 no
C58 . C59 . 1.378(3) yes
C58 . H581 . 0.952 no
C59 . C60 . 1.382(3) yes
C59 . H591 . 0.941 no
C60 . H601 . 0.961 no
N13 . C61 . 1.139(3) yes
C61 . C62 . 1.448(4) yes
C62 . H621 . 0.951 no
C62 . H623 . 0.932 no
C62 . H622 . 0.955 no
N14 . C63 . 1.138(3) yes
C63 . C64 . 1.456(3) yes
C64 . H641 . 0.948 no
C64 . H643 . 0.959 no
C64 . H642 . 0.960 no
N15 . C65 . 1.127(4) yes
C65 . C66 . 1.437(4) yes
C66 . H661 . 0.957 no
C66 . H662 . 0.964 no
C66 . H663 . 0.947 no
N16 . C67 . 1.143(3) yes
C67 . C68 . 1.458(4) yes
C68 . H681 . 0.982 no
C68 . H682 . 0.990 no
C68 . H683 . 0.987 no
N17 . C69 . 1.130(4) yes
C69 . C70 . 1.456(4) yes
C70 . H701 . 0.959 no
C70 . H702 . 0.946 no
C70 . H703 . 0.956 no
P1 . F1 . 1.5976(13) yes
P1 . F2 . 1.6011(13) yes
P1 . F3 . 1.6033(13) yes
P1 . F4 . 1.5929(15) yes
P1 . F5 . 1.5987(14) yes
P1 . F6 . 1.5946(15) yes
P2 . F7 . 1.5978(14) yes
P2 . F8 . 1.5974(14) yes
P2 . F9 . 1.6053(14) yes
P2 . F10 . 1.6018(13) yes
P2 . F11 . 1.6100(14) yes
P2 . F12 . 1.5989(13) yes
P3 . F13 . 1.5883(16) yes
P3 . F14 . 1.5890(17) yes
P3 . F15 . 1.5839(16) yes
P3 . F16 . 1.5997(14) yes
P3 . F17 . 1.6036(15) yes
P3 . F18 . 1.6082(14) yes
P4 . F19 . 1.5973(16) yes
P4 . F20 . 1.6149(15) yes
P4 . F21 . 1.5924(15) yes
P4 . F22 . 1.6082(14) yes
P4 . F23 . 1.5977(16) yes
P4 . F24 . 1.5878(15) yes
P5 . F25 . 1.6012(14) yes
P5 . F26 . 1.5908(13) yes
P5 . F27 . 1.5871(15) yes
P5 . F28 . 1.6087(13) yes
P5 . F29 . 1.6006(14) yes
P5 . F30 . 1.6074(13) yes
P6 . F31 . 1.6110(15) yes
P6 . F32 . 1.5958(16) yes
P6 . F33 . 1.6120(15) yes
P6 . F34 . 1.5931(14) yes
P6 . F35 . 1.5985(14) yes
P6 . F36 . 1.6014(14) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.60(7) yes
N1 . Co1 . N3 . 164.93(7) yes
N2 . Co1 . N3 . 82.46(7) yes
N1 . Co1 . N4 . 92.46(6) yes
N2 . Co1 . N4 . 96.54(7) yes
N3 . Co1 . N4 . 91.20(7) yes
N1 . Co1 . N5 . 95.36(7) yes
N2 . Co1 . N5 . 177.72(7) yes
N3 . Co1 . N5 . 99.62(7) yes
N4 . Co1 . N5 . 82.51(7) yes
N1 . Co1 . N6 . 90.58(6) yes
N2 . Co1 . N6 . 98.34(7) yes
N3 . Co1 . N6 . 89.62(6) yes
N4 . Co1 . N6 . 165.08(7) yes
N5 . Co1 . N6 . 82.66(7) yes
Co1 . N1 . C1 . 127.63(14) yes
Co1 . N1 . C5 . 113.28(13) yes
C1 . N1 . C5 . 119.06(17) yes
Co1 . N2 . C6 . 118.38(13) yes
Co1 . N2 . C10 . 118.58(13) yes
C6 . N2 . C10 . 123.03(17) yes
Co1 . N3 . C11 . 113.65(13) yes
Co1 . N3 . C15 . 126.99(14) yes
C11 . N3 . C15 . 119.35(17) yes
Co1 . N4 . C16 . 127.62(14) yes
Co1 . N4 . C20 . 113.08(13) yes
C16 . N4 . C20 . 119.28(17) yes
Co1 . N5 . C21 . 118.63(14) yes
Co1 . N5 . C25 . 118.25(13) yes
C21 . N5 . C25 . 122.97(17) yes
Co1 . N6 . C26 . 113.75(13) yes
Co1 . N6 . C30 . 126.83(14) yes
C26 . N6 . C30 . 119.39(17) yes
N1 . C1 . C2 . 121.6(2) yes
N1 . C1 . H11 . 118.0 no
C2 . C1 . H11 . 120.4 no
C1 . C2 . C3 . 119.5(2) yes
C1 . C2 . H21 . 119.5 no
C3 . C2 . H21 . 121.0 no
C2 . C3 . C4 . 119.23(19) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 120.9 no
C3 . C4 . C5 . 119.2(2) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . N1 . 121.37(18) yes
C4 . C5 . C6 . 125.01(18) yes
N1 . C5 . C6 . 113.62(17) yes
C5 . C6 . N2 . 112.06(17) yes
C5 . C6 . C7 . 128.27(18) yes
N2 . C6 . C7 . 119.66(18) yes
C6 . C7 . C8 . 118.29(19) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 121.2 no
C7 . C8 . C9 . 121.19(19) yes
C7 . C8 . H81 . 119.5 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 118.31(19) yes
C8 . C9 . H91 . 120.7 no
C10 . C9 . H91 . 121.0 no
C9 . C10 . N2 . 119.50(18) yes
C9 . C10 . C11 . 128.99(18) yes
N2 . C10 . C11 . 111.49(17) yes
C10 . C11 . N3 . 113.41(16) yes
C10 . C11 . C12 . 125.65(19) yes
N3 . C11 . C12 . 120.89(18) yes
C11 . C12 . C13 . 119.2(2) yes
C11 . C12 . H121 . 119.6 no
C13 . C12 . H121 . 121.1 no
C12 . C13 . C14 . 119.57(19) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 119.1(2) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . N3 . 121.67(19) yes
C14 . C15 . H151 . 120.3 no
N3 . C15 . H151 . 118.0 no
N4 . C16 . C17 . 122.0(2) yes
N4 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 118.7(2) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 121.7 no
C17 . C18 . C19 . 120.0(2) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 118.9(2) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . N4 . 121.06(19) yes
C19 . C20 . C21 . 125.02(19) yes
N4 . C20 . C21 . 113.92(17) yes
C20 . C21 . N5 . 111.71(17) yes
C20 . C21 . C22 . 128.74(19) yes
N5 . C21 . C22 . 119.54(19) yes
C21 . C22 . C23 . 118.3(2) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 121.3 no
C22 . C23 . C24 . 121.18(19) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.2 no
C23 . C24 . C25 . 118.3(2) yes
C23 . C24 . H241 . 120.7 no
C25 . C24 . H241 . 121.0 no
C24 . C25 . N5 . 119.64(19) yes
C24 . C25 . C26 . 128.49(18) yes
N5 . C25 . C26 . 111.87(17) yes
C25 . C26 . N6 . 113.41(17) yes
C25 . C26 . C27 . 125.38(18) yes
N6 . C26 . C27 . 121.20(19) yes
C26 . C27 . C28 . 118.9(2) yes
C26 . C27 . H271 . 120.0 no
C28 . C27 . H271 . 121.1 no
C27 . C28 . C29 . 119.47(19) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C30 . 119.4(2) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . N6 . 121.62(19) yes
C29 . C30 . H301 . 119.5 no
N6 . C30 . H301 . 118.9 no
N7 . Co2 . N8 . 83.06(7) yes
N7 . Co2 . N9 . 165.54(7) yes
N8 . Co2 . N9 . 82.50(7) yes
N7 . Co2 . N10 . 92.04(6) yes
N8 . Co2 . N10 . 98.70(7) yes
N9 . Co2 . N10 . 89.40(6) yes
N7 . Co2 . N11 . 97.16(7) yes
N8 . Co2 . N11 . 178.41(7) yes
N9 . Co2 . N11 . 97.30(7) yes
N10 . Co2 . N11 . 82.87(7) yes
N7 . Co2 . N12 . 88.53(6) yes
N8 . Co2 . N12 . 95.70(7) yes
N9 . Co2 . N12 . 93.65(6) yes
N10 . Co2 . N12 . 165.55(7) yes
N11 . Co2 . N12 . 82.74(7) yes
Co2 . N7 . C31 . 126.77(14) yes
Co2 . N7 . C35 . 113.38(12) yes
C31 . N7 . C35 . 119.83(16) yes
Co2 . N8 . C36 . 117.99(13) yes
Co2 . N8 . C40 . 118.68(13) yes
C36 . N8 . C40 . 123.04(16) yes
Co2 . N9 . C41 . 113.74(12) yes
Co2 . N9 . C45 . 126.88(13) yes
C41 . N9 . C45 . 119.19(16) yes
Co2 . N10 . C46 . 127.14(13) yes
Co2 . N10 . C50 . 113.01(12) yes
C46 . N10 . C50 . 119.74(16) yes
Co2 . N11 . C51 . 118.51(13) yes
Co2 . N11 . C55 . 118.59(12) yes
C51 . N11 . C55 . 122.89(16) yes
Co2 . N12 . C56 . 113.40(12) yes
Co2 . N12 . C60 . 127.02(14) yes
C56 . N12 . C60 . 119.23(16) yes
N7 . C31 . C32 . 121.29(19) yes
N7 . C31 . H311 . 118.9 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 119.3(2) yes
C31 . C32 . H321 . 119.4 no
C33 . C32 . H321 . 121.4 no
C32 . C33 . C34 . 119.92(19) yes
C32 . C33 . H331 . 120.7 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C35 . 118.6(2) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.8 no
C34 . C35 . N7 . 121.06(18) yes
C34 . C35 . C36 . 125.34(18) yes
N7 . C35 . C36 . 113.60(16) yes
C35 . C36 . N8 . 111.69(16) yes
C35 . C36 . C37 . 128.87(18) yes
N8 . C36 . C37 . 119.41(18) yes
C36 . C37 . C38 . 118.41(19) yes
C36 . C37 . H371 . 121.0 no
C38 . C37 . H371 . 120.6 no
C37 . C38 . C39 . 121.31(19) yes
C37 . C38 . H381 . 118.7 no
C39 . C38 . H381 . 120.0 no
C38 . C39 . C40 . 118.22(19) yes
C38 . C39 . H391 . 120.7 no
C40 . C39 . H391 . 121.1 no
C39 . C40 . N8 . 119.60(18) yes
C39 . C40 . C41 . 128.91(18) yes
N8 . C40 . C41 . 111.46(16) yes
C40 . C41 . N9 . 113.28(16) yes
C40 . C41 . C42 . 125.35(18) yes
N9 . C41 . C42 . 121.36(18) yes
C41 . C42 . C43 . 119.00(19) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 120.9 no
C42 . C43 . C44 . 119.50(19) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 120.8 no
C43 . C44 . C45 . 119.36(19) yes
C43 . C44 . H441 . 121.5 no
C45 . C44 . H441 . 119.1 no
C44 . C45 . N9 . 121.56(19) yes
C44 . C45 . H451 . 119.1 no
N9 . C45 . H451 . 119.4 no
N10 . C46 . C47 . 121.10(18) yes
N10 . C46 . H461 . 118.0 no
C47 . C46 . H461 . 120.9 no
C46 . C47 . C48 . 119.48(19) yes
C46 . C47 . H471 . 119.4 no
C48 . C47 . H471 . 121.1 no
C47 . C48 . C49 . 119.68(19) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 118.85(19) yes
C48 . C49 . H491 . 121.3 no
C50 . C49 . H491 . 119.8 no
C49 . C50 . N10 . 121.10(18) yes
C49 . C50 . C51 . 124.95(18) yes
N10 . C50 . C51 . 113.94(16) yes
C50 . C51 . N11 . 111.46(16) yes
C50 . C51 . C52 . 128.79(17) yes
N11 . C51 . C52 . 119.74(18) yes
C51 . C52 . C53 . 118.34(18) yes
C51 . C52 . H521 . 120.0 no
C53 . C52 . H521 . 121.6 no
C52 . C53 . C54 . 120.86(18) yes
C52 . C53 . H531 . 119.2 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 118.62(18) yes
C53 . C54 . H541 . 120.1 no
C55 . C54 . H541 . 121.3 no
C54 . C55 . N11 . 119.54(17) yes
C54 . C55 . C56 . 128.89(18) yes
N11 . C55 . C56 . 111.57(16) yes
C55 . C56 . N12 . 113.56(16) yes
C55 . C56 . C57 . 125.24(18) yes
N12 . C56 . C57 . 121.15(18) yes
C56 . C57 . C58 . 119.25(19) yes
C56 . C57 . H571 . 120.0 no
C58 . C57 . H571 . 120.8 no
C57 . C58 . C59 . 119.00(19) yes
C57 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 121.1 no
C58 . C59 . C60 . 119.58(19) yes
C58 . C59 . H591 . 121.3 no
C60 . C59 . H591 . 119.1 no
C59 . C60 . N12 . 121.76(19) yes
C59 . C60 . H601 . 120.3 no
N12 . C60 . H601 . 117.9 no
N13 . C61 . C62 . 178.9(3) yes
C61 . C62 . H621 . 108.9 no
C61 . C62 . H623 . 108.8 no
H621 . C62 . H623 . 108.6 no
C61 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 110.2 no
H623 . C62 . H622 . 110.7 no
N14 . C63 . C64 . 178.9(2) yes
C63 . C64 . H641 . 108.4 no
C63 . C64 . H643 . 110.3 no
H641 . C64 . H643 . 109.8 no
C63 . C64 . H642 . 107.3 no
H641 . C64 . H642 . 110.3 no
H643 . C64 . H642 . 110.6 no
N15 . C65 . C66 . 179.6(3) yes
C65 . C66 . H661 . 109.0 no
C65 . C66 . H662 . 110.5 no
H661 . C66 . H662 . 111.3 no
C65 . C66 . H663 . 107.0 no
H661 . C66 . H663 . 110.5 no
H662 . C66 . H663 . 108.3 no
N16 . C67 . C68 . 178.5(3) yes
C67 . C68 . H681 . 109.6 no
C67 . C68 . H682 . 110.4 no
H681 . C68 . H682 . 107.7 no
C67 . C68 . H683 . 110.7 no
H681 . C68 . H683 . 109.4 no
H682 . C68 . H683 . 109.0 no
N17 . C69 . C70 . 178.9(3) yes
C69 . C70 . H701 . 109.9 no
C69 . C70 . H702 . 109.8 no
H701 . C70 . H702 . 107.5 no
C69 . C70 . H703 . 111.0 no
H701 . C70 . H703 . 110.7 no
H702 . C70 . H703 . 107.9 no
F1 . P1 . F2 . 179.31(8) yes
F1 . P1 . F3 . 89.28(7) yes
F2 . P1 . F3 . 90.04(7) yes
F1 . P1 . F4 . 90.97(9) yes
F2 . P1 . F4 . 89.13(8) yes
F3 . P1 . F4 . 90.31(8) yes
F1 . P1 . F5 . 90.48(7) yes
F2 . P1 . F5 . 90.20(7) yes
F3 . P1 . F5 . 179.75(8) yes
F4 . P1 . F5 . 89.75(8) yes
F1 . P1 . F6 . 90.36(9) yes
F2 . P1 . F6 . 89.55(8) yes
F3 . P1 . F6 . 90.00(8) yes
F4 . P1 . F6 . 178.65(8) yes
F5 . P1 . F6 . 89.95(8) yes
F7 . P2 . F8 . 179.61(8) yes
F7 . P2 . F9 . 90.27(8) yes
F8 . P2 . F9 . 89.85(8) yes
F7 . P2 . F10 . 90.18(8) yes
F8 . P2 . F10 . 90.19(8) yes
F9 . P2 . F10 . 90.12(8) yes
F7 . P2 . F11 . 89.62(8) yes
F8 . P2 . F11 . 90.26(8) yes
F9 . P2 . F11 . 179.86(8) yes
F10 . P2 . F11 . 89.80(8) yes
F7 . P2 . F12 . 89.64(8) yes
F8 . P2 . F12 . 89.99(8) yes
F9 . P2 . F12 . 89.97(7) yes
F10 . P2 . F12 . 179.80(8) yes
F11 . P2 . F12 . 90.11(7) yes
F13 . P3 . F14 . 177.96(11) yes
F13 . P3 . F15 . 91.29(11) yes
F14 . P3 . F15 . 90.41(12) yes
F13 . P3 . F16 . 90.43(8) yes
F14 . P3 . F16 . 90.66(9) yes
F15 . P3 . F16 . 91.20(8) yes
F13 . P3 . F17 . 89.38(10) yes
F14 . P3 . F17 . 88.89(11) yes
F15 . P3 . F17 . 178.52(9) yes
F16 . P3 . F17 . 90.11(8) yes
F13 . P3 . F18 . 89.00(8) yes
F14 . P3 . F18 . 89.90(9) yes
F15 . P3 . F18 . 89.05(8) yes
F16 . P3 . F18 . 179.38(9) yes
F17 . P3 . F18 . 89.65(8) yes
F19 . P4 . F20 . 178.68(9) yes
F19 . P4 . F21 . 90.41(9) yes
F20 . P4 . F21 . 90.51(8) yes
F19 . P4 . F22 . 89.57(8) yes
F20 . P4 . F22 . 89.50(8) yes
F21 . P4 . F22 . 88.75(8) yes
F19 . P4 . F23 . 90.06(9) yes
F20 . P4 . F23 . 89.01(8) yes
F21 . P4 . F23 . 178.71(9) yes
F22 . P4 . F23 . 90.05(9) yes
F19 . P4 . F24 . 90.72(9) yes
F20 . P4 . F24 . 90.21(8) yes
F21 . P4 . F24 . 91.23(9) yes
F22 . P4 . F24 . 179.71(9) yes
F23 . P4 . F24 . 89.97(9) yes
F25 . P5 . F26 . 179.16(9) yes
F25 . P5 . F27 . 90.06(9) yes
F26 . P5 . F27 . 90.76(9) yes
F25 . P5 . F28 . 89.75(7) yes
F26 . P5 . F28 . 90.03(7) yes
F27 . P5 . F28 . 90.04(7) yes
F25 . P5 . F29 . 89.21(9) yes
F26 . P5 . F29 . 89.98(8) yes
F27 . P5 . F29 . 179.19(9) yes
F28 . P5 . F29 . 89.62(7) yes
F25 . P5 . F30 . 90.44(8) yes
F26 . P5 . F30 . 89.77(7) yes
F27 . P5 . F30 . 90.18(8) yes
F28 . P5 . F30 . 179.71(7) yes
F29 . P5 . F30 . 90.17(8) yes
F31 . P6 . F32 . 179.30(9) yes
F31 . P6 . F33 . 89.41(9) yes
F32 . P6 . F33 . 90.03(9) yes
F31 . P6 . F34 . 89.76(8) yes
F32 . P6 . F34 . 90.67(9) yes
F33 . P6 . F34 . 90.13(8) yes
F31 . P6 . F35 . 89.89(8) yes
F32 . P6 . F35 . 90.67(8) yes
F33 . P6 . F35 . 179.21(9) yes
F34 . P6 . F35 . 90.23(8) yes
F31 . P6 . F36 . 89.85(8) yes
F32 . P6 . F36 . 89.71(8) yes
F33 . P6 . F36 . 89.04(8) yes
F34 . P6 . F36 . 179.08(9) yes
F35 . P6 . F36 . 90.60(8) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . N14 . 131 0.94 2.59 3.283(3) yes
C28 . H281 . N16 1_655 168 0.94 2.57 3.504(3) yes
C38 . H381 . N13 2_665 137 0.94 2.51 3.267(3) yes

# Attachment 'kh429.cif'

data_kh429
_database_code_depnum_ccdc_archive 'CCDC 765854'
#TrackingRef 'kh429.cif'

_audit_creation_date             09-11-17
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'kh429_123k_0m in P4(3)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   12.3479(5)
_cell_length_b                   12.3479(5)
_cell_length_c                   49.146(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7493.3(5)

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z+3/4
-x,-y,z+1/2
y,-x,z+1/4

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

# Given Formula = C30 H20 Co1 F12 N6 P2
# Dc = 1.44 Fooo = 3624.00 Mu = 6.32 M = 1626.77
# Found Formula = C34 H28 Co1 F12.00 N8 P2.00
# Dc = 1.59 FOOO = 3624.00 Mu = 6.42 M = 1795.01

_chemical_formula_sum            'C34 H28 Co1 F12 N8 P2'
_chemical_formula_moiety         'C30 H22 Co N6, 2(F6 P), 2(C2 H3 N)'
_chemical_compound_source        ?
_chemical_formula_weight         897.51

_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.26

_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             3624
_exptl_absorpt_coefficient_mu    0.642

# Sheldrick geometric approximatio 0.91 0.93
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            63132
_reflns_number_total             20080
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections with Friedels Law is 10385
# Number of reflections without Friedels Law is 20080
# Theoretical number of reflections is about 10313

_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         29.369
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        29.369
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       61
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -67
_reflns_limit_l_max              61

_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      392.22

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.65
_refine_diff_density_max         1.06

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         13859
_refine_ls_number_restraints     337
_refine_ls_number_parameters     1156
_oxford_refine_ls_R_factor_ref   0.0425
_refine_ls_wR_factor_ref         0.0465
_refine_ls_goodness_of_fit_ref   1.0941
_refine_ls_shift/su_max          0.038858

# The values computed from all data
_oxford_reflns_number_all        20038
_refine_ls_R_factor_all          0.0588
_refine_ls_wR_factor_all         0.0658

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                16330
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_gt          0.0504

_refine_ls_abs_structure_Flack   0.146(11)
_refine_ls_abs_structure_details 'Flack (1983), 9695 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.247 0.218 0.881E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.91647(3) 0.57281(4) 0.483715(17) 0.0190 1.0000 Uani . . . . . . .
N1 N 0.9779(2) 0.7237(2) 0.47771(6) 0.0210 1.0000 Uani . . . . . . .
N2 N 0.9008(2) 0.5824(2) 0.44569(6) 0.0195 1.0000 Uani . . . . . . .
N3 N 0.8526(2) 0.4227(2) 0.47649(6) 0.0202 1.0000 Uani . . . . . . .
N4 N 0.7664(2) 0.6398(2) 0.49551(6) 0.0196 1.0000 Uani . . . . . . .
N5 N 0.9292(2) 0.5646(2) 0.52249(7) 0.0218 1.0000 Uani . . . . . . .
N6 N 1.0734(2) 0.5055(2) 0.48733(7) 0.0263 1.0000 Uani . . . . . . .
C1 C 1.0172(3) 0.7917(3) 0.49642(8) 0.0248 1.0000 Uani . . . . . . .
C2 C 1.0526(3) 0.8957(3) 0.49016(8) 0.0281 1.0000 Uani . . . . . . .
C3 C 1.0478(3) 0.9301(3) 0.46316(9) 0.0323 1.0000 Uani . . . . . . .
C4 C 1.0086(3) 0.8596(3) 0.44351(8) 0.0279 1.0000 Uani . . . . . . .
C5 C 0.9739(3) 0.7573(3) 0.45132(7) 0.0221 1.0000 Uani . . . . . . .
C6 C 0.9285(3) 0.6738(3) 0.43265(7) 0.0226 1.0000 Uani . . . . . . .
C7 C 0.9140(3) 0.6848(3) 0.40473(8) 0.0288 1.0000 Uani . . . . . . .
C8 C 0.8702(3) 0.5967(3) 0.39041(8) 0.0309 1.0000 Uani . . . . . . .
C9 C 0.8433(3) 0.5027(3) 0.40429(8) 0.0285 1.0000 Uani . . . . . . .
C10 C 0.8584(3) 0.4980(3) 0.43182(7) 0.0223 1.0000 Uani . . . . . . .
C11 C 0.8336(3) 0.4045(3) 0.44929(7) 0.0212 1.0000 Uani . . . . . . .
C12 C 0.7960(3) 0.3054(3) 0.43985(8) 0.0254 1.0000 Uani . . . . . . .
C13 C 0.7789(3) 0.2223(3) 0.45850(8) 0.0291 1.0000 Uani . . . . . . .
C14 C 0.7974(3) 0.2405(3) 0.48594(8) 0.0283 1.0000 Uani . . . . . . .
C15 C 0.8340(3) 0.3423(3) 0.49392(8) 0.0247 1.0000 Uani . . . . . . .
C16 C 0.6872(3) 0.6777(3) 0.47986(8) 0.0238 1.0000 Uani . . . . . . .
C17 C 0.5889(3) 0.7129(3) 0.49057(9) 0.0283 1.0000 Uani . . . . . . .
C18 C 0.5734(3) 0.7095(3) 0.51811(9) 0.0302 1.0000 Uani . . . . . . .
C19 C 0.6567(3) 0.6721(3) 0.53495(8) 0.0264 1.0000 Uani . . . . . . .
C20 C 0.7523(3) 0.6376(3) 0.52293(7) 0.0218 1.0000 Uani . . . . . . .
C21 C 0.8462(3) 0.5975(3) 0.53838(7) 0.0252 1.0000 Uani . . . . . . .
C22 C 0.8535(4) 0.5929(4) 0.56688(8) 0.0378 1.0000 Uani . . . . . . .
C23 C 0.9479(4) 0.5546(5) 0.57809(9) 0.0517 1.0000 Uani . . . . . . .
C24 C 1.0321(4) 0.5211(4) 0.56193(9) 0.0439 1.0000 Uani . . . . . . .
C25 C 1.0219(3) 0.5274(3) 0.53370(8) 0.0277 1.0000 Uani . . . . . . .
C26 C 1.1040(3) 0.4956(3) 0.51375(8) 0.0257 1.0000 Uani . . . . . . .
C27 C 1.2072(3) 0.4582(3) 0.52053(11) 0.0397 1.0000 Uani . . . . . . .
C28 C 1.2769(3) 0.4318(4) 0.50013(12) 0.0475 1.0000 Uani . . . . . . .
C29 C 1.2449(4) 0.4389(4) 0.47337(11) 0.0417 1.0000 Uani . . . . . . .
C30 C 1.1425(3) 0.4777(3) 0.46744(9) 0.0333 1.0000 Uani . . . . . . .
Co2 Co 0.42210(3) 0.06337(3) 0.503478(16) 0.0163 1.0000 Uani . . . . . . .
N7 N 0.4868(2) 0.2140(2) 0.50603(6) 0.0197 1.0000 Uani . . . . . . .
N8 N 0.4328(2) 0.0939(2) 0.46607(6) 0.0190 1.0000 Uani . . . . . . .
N9 N 0.3609(2) -0.0772(2) 0.48814(6) 0.0207 1.0000 Uani . . . . . . .
N10 N 0.2644(2) 0.1173(2) 0.51215(6) 0.0183 1.0000 Uani . . . . . . .
N11 N 0.4148(2) 0.0331(2) 0.54158(6) 0.0177 1.0000 Uani . . . . . . .
N12 N 0.5760(2) -0.0050(2) 0.50971(6) 0.0201 1.0000 Uani . . . . . . .
C31 C 0.5125(3) 0.2687(3) 0.52868(8) 0.0280 1.0000 Uani . . . . . . .
C32 C 0.5570(3) 0.3718(3) 0.52778(9) 0.0340 1.0000 Uani . . . . . . .
C33 C 0.5731(3) 0.4195(3) 0.50261(10) 0.0358 1.0000 Uani . . . . . . .
C34 C 0.5478(3) 0.3645(3) 0.47909(9) 0.0316 1.0000 Uani . . . . . . .
C35 C 0.5040(2) 0.2610(3) 0.48130(7) 0.0209 1.0000 Uani . . . . . . .
C36 C 0.4742(3) 0.1910(3) 0.45814(7) 0.0220 1.0000 Uani . . . . . . .
C37 C 0.4866(3) 0.2148(4) 0.43074(8) 0.0354 1.0000 Uani . . . . . . .
C38 C 0.4539(4) 0.1390(4) 0.41176(9) 0.0398 1.0000 Uani . . . . . . .
C39 C 0.4124(3) 0.0398(4) 0.42016(8) 0.0330 1.0000 Uani . . . . . . .
C40 C 0.4030(3) 0.0187(3) 0.44751(7) 0.0245 1.0000 Uani . . . . . . .
C41 C 0.3623(3) -0.0807(3) 0.46085(7) 0.0223 1.0000 Uani . . . . . . .
C42 C 0.3286(3) -0.1715(3) 0.44629(8) 0.0297 1.0000 Uani . . . . . . .
C43 C 0.2945(3) -0.2605(3) 0.46072(8) 0.0342 1.0000 Uani . . . . . . .
C44 C 0.2909(3) -0.2573(3) 0.48906(8) 0.0281 1.0000 Uani . . . . . . .
C45 C 0.3252(3) -0.1639(3) 0.50185(8) 0.0235 1.0000 Uani . . . . . . .
C46 C 0.1935(3) 0.1626(3) 0.49502(8) 0.0250 1.0000 Uani . . . . . . .
C47 C 0.0900(3) 0.1912(3) 0.50327(9) 0.0333 1.0000 Uani . . . . . . .
C48 C 0.0604(3) 0.1745(4) 0.53001(9) 0.0366 1.0000 Uani . . . . . . .
C49 C 0.1337(3) 0.1279(3) 0.54789(8) 0.0317 1.0000 Uani . . . . . . .
C50 C 0.2353(3) 0.0996(3) 0.53820(7) 0.0209 1.0000 Uani . . . . . . .
C51 C 0.3223(3) 0.0526(3) 0.55525(7) 0.0197 1.0000 Uani . . . . . . .
C52 C 0.3157(3) 0.0285(3) 0.58290(8) 0.0292 1.0000 Uani . . . . . . .
C53 C 0.4049(3) -0.0123(3) 0.59615(8) 0.0314 1.0000 Uani . . . . . . .
C54 C 0.4999(3) -0.0291(3) 0.58200(7) 0.0281 1.0000 Uani . . . . . . .
C55 C 0.5034(3) -0.0069(3) 0.55421(7) 0.0191 1.0000 Uani . . . . . . .
C56 C 0.5969(3) -0.0228(3) 0.53612(7) 0.0189 1.0000 Uani . . . . . . .
C57 C 0.6986(3) -0.0553(3) 0.54526(8) 0.0270 1.0000 Uani . . . . . . .
C58 C 0.7800(3) -0.0709(3) 0.52592(9) 0.0316 1.0000 Uani . . . . . . .
C59 C 0.7581(3) -0.0557(3) 0.49875(8) 0.0287 1.0000 Uani . . . . . . .
C60 C 0.6552(3) -0.0219(3) 0.49136(8) 0.0236 1.0000 Uani . . . . . . .
N13 N 1.0374(10) 0.8506(7) 0.55952(15) 0.1479 1.0000 Uani . . . . . . .
C61 C 1.0125(7) 0.8812(6) 0.58070(18) 0.0894 1.0000 Uani . . . . . . .
C62 C 0.9807(6) 0.9253(7) 0.60728(17) 0.0898 1.0000 Uani . . . . . . .
N14 N 0.7053(7) 0.8936(6) 0.42874(12) 0.1040 1.0000 Uani . . . . . . .
C63 C 0.7273(6) 0.9527(5) 0.41240(12) 0.0643 1.0000 Uani . . . . . . .
C64 C 0.7559(8) 1.0266(5) 0.39147(15) 0.0887 1.0000 Uani . . . . . . .
N15 N 0.5594(6) 0.5435(5) 0.43080(12) 0.0875 1.0000 Uani . . . . . . .
C65 C 0.5595(4) 0.5806(4) 0.40943(10) 0.0493 1.0000 Uani . . . . . . .
C66 C 0.5652(5) 0.6318(5) 0.38337(12) 0.0608 1.0000 Uani . . . . . . .
N16 N 0.3546(7) 0.7101(6) 0.56092(16) 0.1201 1.0000 Uani . . . . . . .
C67 C 0.3632(7) 0.6955(5) 0.58364(16) 0.0848 1.0000 Uani . . . . . . .
C68 C 0.3727(6) 0.6764(5) 0.61198(14) 0.0698 1.0000 Uani . . . . . . .
P1 P 1.23088(10) 0.69106(12) 0.37924(3) 0.0481 1.0000 Uani . . . . . . .
F1 F 1.3081(3) 0.7985(3) 0.37675(6) 0.0641 1.0000 Uani . . . . . . .
F2 F 1.1588(3) 0.5825(3) 0.38238(7) 0.0631 1.0000 Uani . . . . . . .
F3 F 1.1449(4) 0.7359(3) 0.35820(9) 0.1006 1.0000 Uani . . . . . . .
F4 F 1.1638(2) 0.7467(3) 0.40304(7) 0.0677 1.0000 Uani . . . . . . .
F5 F 1.3128(2) 0.6444(3) 0.40084(6) 0.0516 1.0000 Uani . . . . . . .
F6 F 1.2989(3) 0.6385(3) 0.35486(6) 0.0649 1.0000 Uani . . . . . . .
P2 P 0.79706(19) 0.22845(17) 0.57921(5) 0.0373 0.518(4) Uani D U P . . . .
F7 F 0.8037(3) 0.2784(3) 0.60903(7) 0.0521 0.518(4) Uani D U P . . . .
F8 F 0.7920(3) 0.1786(3) 0.54934(6) 0.0443 0.518(4) Uani D U P . . . .
F9 F 0.8079(4) 0.3431(3) 0.56477(8) 0.0686 0.518(4) Uani D U P . . . .
F10 F 0.9245(2) 0.2099(4) 0.57912(8) 0.0669 0.518(4) Uani D U P . . . .
F11 F 0.7806(4) 0.1140(3) 0.59341(8) 0.0607 0.518(4) Uani D U P . . . .
F12 F 0.6685(2) 0.2364(4) 0.57838(8) 0.0530 0.518(4) Uani D U P . . . .
P102 P 0.79432(19) 0.23088(18) 0.57839(5) 0.0361 0.482(4) Uani D U P . . . .
F107 F 0.7899(4) 0.2370(4) 0.61073(6) 0.0507 0.482(4) Uani D U P . . . .
F108 F 0.7984(4) 0.2262(4) 0.54603(6) 0.0510 0.482(4) Uani D U P . . . .
F109 F 0.9105(3) 0.2863(3) 0.57674(9) 0.0498 0.482(4) Uani D U P . . . .
F110 F 0.7335(3) 0.3442(3) 0.57626(10) 0.0654 0.482(4) Uani D U P . . . .
F111 F 0.6807(3) 0.1703(3) 0.57985(9) 0.0513 0.482(4) Uani D U P . . . .
F112 F 0.8478(3) 0.1137(3) 0.57862(10) 0.0600 0.482(4) Uani D U P . . . .
P3 P 0.32263(10) 0.34788(9) 0.60026(2) 0.0349 1.0000 Uani . . . . . . .
F13 F 0.3845(4) 0.4422(2) 0.58551(7) 0.0816 1.0000 Uani . . . . . . .
F14 F 0.2632(3) 0.2514(3) 0.61598(8) 0.0730 1.0000 Uani . . . . . . .
F15 F 0.2181(3) 0.4238(3) 0.60300(7) 0.0696 1.0000 Uani . . . . . . .
F16 F 0.3628(3) 0.3920(3) 0.62918(6) 0.0626 1.0000 Uani . . . . . . .
F17 F 0.4267(2) 0.2725(2) 0.59776(6) 0.0506 1.0000 Uani . . . . . . .
F18 F 0.2810(3) 0.3038(3) 0.57187(7) 0.0760 1.0000 Uani . . . . . . .
P4 P 0.09589(15) 0.21283(15) 0.41386(4) 0.0368 0.663(5) Uani D U P . . . .
F19 F 0.1498(3) 0.2155(3) 0.38444(7) 0.0603 0.663(5) Uani D U P . . . .
F20 F 0.0426(3) 0.2100(3) 0.44336(6) 0.0539 0.663(5) Uani D U P . . . .
F21 F 0.2086(2) 0.2561(3) 0.42528(8) 0.0613 0.663(5) Uani D U P . . . .
F22 F 0.0548(4) 0.3346(2) 0.41141(7) 0.0645 0.663(5) Uani D U P . . . .
F23 F -0.0177(2) 0.1741(4) 0.40198(8) 0.0642 0.663(5) Uani D U P . . . .
F24 F 0.1277(3) 0.0883(2) 0.41552(7) 0.0570 0.663(5) Uani D U P . . . .
P104 P 0.0915(3) 0.2228(3) 0.41282(8) 0.0443 0.337(5) Uani D U P . . . .
F119 F 0.1439(6) 0.1986(6) 0.38387(11) 0.0560 0.337(5) Uani D U P . . . .
F120 F 0.0397(6) 0.2471(6) 0.44186(10) 0.0521 0.337(5) Uani D U P . . . .
F121 F 0.2068(4) 0.1953(6) 0.42553(15) 0.0605 0.337(5) Uani D U P . . . .
F122 F 0.0567(7) 0.0998(4) 0.41694(14) 0.0678 0.337(5) Uani D U P . . . .
F123 F -0.0245(4) 0.2454(7) 0.39990(14) 0.0567 0.337(5) Uani D U P . . . .
F124 F 0.1168(6) 0.3475(4) 0.40784(13) 0.0514 0.337(5) Uani D U P . . . .
H11 H 1.0209 0.7675 0.5146 0.0298 1.0000 Uiso R . . . . . .
H21 H 1.0765 0.9410 0.5040 0.0335 1.0000 Uiso R . . . . . .
H31 H 1.0705 0.9996 0.4579 0.0402 1.0000 Uiso R . . . . . .
H41 H 1.0034 0.8818 0.4256 0.0332 1.0000 Uiso R . . . . . .
H71 H 0.9330 0.7488 0.3957 0.0338 1.0000 Uiso R . . . . . .
H81 H 0.8584 0.5997 0.3714 0.0374 1.0000 Uiso R . . . . . .
H91 H 0.8161 0.4439 0.3950 0.0335 1.0000 Uiso R . . . . . .
H121 H 0.7837 0.2967 0.4214 0.0296 1.0000 Uiso R . . . . . .
H131 H 0.7547 0.1548 0.4524 0.0350 1.0000 Uiso R . . . . . .
H151 H 0.8474 0.3549 0.5123 0.0292 1.0000 Uiso R . . . . . .
H161 H 0.7005 0.6812 0.4615 0.0287 1.0000 Uiso R . . . . . .
H171 H 0.5329 0.7392 0.4794 0.0331 1.0000 Uiso R . . . . . .
H181 H 0.5085 0.7290 0.5256 0.0371 1.0000 Uiso R . . . . . .
H191 H 0.6494 0.6700 0.5537 0.0325 1.0000 Uiso R . . . . . .
H221 H 0.7953 0.6153 0.5774 0.0461 1.0000 Uiso R . . . . . .
H231 H 0.9534 0.5482 0.5971 0.0620 1.0000 Uiso R . . . . . .
H241 H 1.0944 0.4931 0.5698 0.0532 1.0000 Uiso R . . . . . .
H271 H 1.2290 0.4518 0.5387 0.0479 1.0000 Uiso R . . . . . .
H281 H 1.3463 0.4078 0.5044 0.0570 1.0000 Uiso R . . . . . .
H291 H 1.2905 0.4183 0.4590 0.0501 1.0000 Uiso R . . . . . .
H301 H 1.1199 0.4840 0.4497 0.0398 1.0000 Uiso R . . . . . .
H311 H 0.5001 0.2361 0.5456 0.0334 1.0000 Uiso R . . . . . .
H321 H 0.5749 0.4084 0.5437 0.0410 1.0000 Uiso R . . . . . .
H331 H 0.6013 0.4887 0.5015 0.0430 1.0000 Uiso R . . . . . .
H341 H 0.5592 0.3963 0.4623 0.0383 1.0000 Uiso R . . . . . .
H371 H 0.5172 0.2802 0.4250 0.0435 1.0000 Uiso R . . . . . .
H381 H 0.4588 0.1548 0.3931 0.0479 1.0000 Uiso R . . . . . .
H391 H 0.3926 -0.0124 0.4073 0.0393 1.0000 Uiso R . . . . . .
H421 H 0.3293 -0.1724 0.4271 0.0357 1.0000 Uiso R . . . . . .
H431 H 0.2742 -0.3237 0.4513 0.0426 1.0000 Uiso R . . . . . .
H441 H 0.2673 -0.3166 0.4991 0.0341 1.0000 Uiso R . . . . . .
H451 H 0.3233 -0.1584 0.5206 0.0277 1.0000 Uiso R . . . . . .
H461 H 0.2145 0.1753 0.4771 0.0296 1.0000 Uiso R . . . . . .
H481 H -0.0075 0.1935 0.5358 0.0441 1.0000 Uiso R . . . . . .
H491 H 0.1168 0.1139 0.5658 0.0378 1.0000 Uiso R . . . . . .
H521 H 0.2508 0.0394 0.5923 0.0356 1.0000 Uiso R . . . . . .
H531 H 0.4023 -0.0282 0.6143 0.0380 1.0000 Uiso R . . . . . .
H541 H 0.5623 -0.0557 0.5908 0.0336 1.0000 Uiso R . . . . . .
H571 H 0.7110 -0.0650 0.5635 0.0319 1.0000 Uiso R . . . . . .
H581 H 0.8499 -0.0908 0.5313 0.0378 1.0000 Uiso R . . . . . .
H591 H 0.8108 -0.0692 0.4856 0.0352 1.0000 Uiso R . . . . . .
H601 H 0.6399 -0.0118 0.4729 0.0282 1.0000 Uiso R . . . . . .
H622 H 0.9421 0.8709 0.6176 0.1341 1.0000 Uiso R . . . . . .
H621 H 1.0452 0.9481 0.6170 0.1338 1.0000 Uiso R . . . . . .
H623 H 0.9340 0.9876 0.6042 0.1341 1.0000 Uiso R . . . . . .
H642 H 0.7125 1.0911 0.3930 0.1341 1.0000 Uiso R . . . . . .
H641 H 0.8314 1.0456 0.3938 0.1340 1.0000 Uiso R . . . . . .
H643 H 0.7463 0.9956 0.3738 0.1342 1.0000 Uiso R . . . . . .
H681 H 0.3026 0.6724 0.6199 0.1066 1.0000 Uiso R . . . . . .
H683 H 0.4105 0.7352 0.6206 0.1056 1.0000 Uiso R . . . . . .
H682 H 0.4109 0.6098 0.6155 0.1060 1.0000 Uiso R . . . . . .
H663 H 0.4980 0.6662 0.3784 0.0922 1.0000 Uiso R . . . . . .
H661 H 0.5842 0.5798 0.3697 0.0923 1.0000 Uiso R . . . . . .
H662 H 0.6216 0.6851 0.3841 0.0921 1.0000 Uiso R . . . . . .
H141 H 0.7848 0.1863 0.4989 0.0348 1.0000 Uiso R . . . . . .
H471 H 0.0413 0.2216 0.4909 0.0419 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0152(2) 0.0164(2) 0.0255(2) 0.00083(17) -0.00166(17) -0.00013(17)
N1 0.0171(13) 0.0232(14) 0.0228(15) 0.0026(11) 0.0023(11) 0.0030(11)
N2 0.0159(13) 0.0200(13) 0.0226(14) -0.0008(11) 0.0009(11) 0.0024(10)
N3 0.0162(13) 0.0219(14) 0.0224(15) -0.0029(11) -0.0046(10) 0.0009(10)
N4 0.0239(14) 0.0149(12) 0.0201(14) 0.0003(10) 0.0003(11) -0.0041(11)
N5 0.0179(13) 0.0179(14) 0.0297(16) 0.0022(11) -0.0053(11) -0.0035(11)
N6 0.0208(14) 0.0203(14) 0.0379(18) 0.0002(12) -0.0022(13) -0.0004(11)
C1 0.0199(16) 0.0264(17) 0.0279(19) 0.0017(14) 0.0010(13) 0.0037(13)
C2 0.0226(17) 0.0275(19) 0.034(2) -0.0041(15) 0.0026(14) -0.0036(14)
C3 0.033(2) 0.0224(17) 0.041(2) 0.0031(16) 0.0091(17) -0.0104(15)
C4 0.0276(18) 0.0277(18) 0.0283(19) 0.0061(14) 0.0067(14) -0.0039(14)
C5 0.0157(14) 0.0238(16) 0.0268(17) 0.0015(13) 0.0026(12) 0.0017(12)
C6 0.0190(15) 0.0216(16) 0.0273(18) 0.0014(13) 0.0045(13) 0.0007(12)
C7 0.0292(18) 0.0285(18) 0.0288(19) 0.0050(15) 0.0019(14) 0.0019(14)
C8 0.033(2) 0.037(2) 0.0226(18) 0.0010(15) -0.0020(15) 0.0002(16)
C9 0.0291(18) 0.0281(18) 0.0282(19) -0.0022(14) -0.0047(14) -0.0023(14)
C10 0.0168(15) 0.0241(16) 0.0259(17) -0.0018(13) -0.0010(13) 0.0013(12)
C11 0.0179(15) 0.0230(16) 0.0226(16) -0.0032(13) -0.0036(12) 0.0029(12)
C12 0.0266(17) 0.0247(17) 0.0250(17) -0.0067(13) -0.0019(13) -0.0042(14)
C13 0.0305(19) 0.0218(17) 0.035(2) -0.0058(15) -0.0010(16) -0.0036(14)
C14 0.0304(19) 0.0232(17) 0.031(2) 0.0039(15) 0.0023(16) 0.0026(14)
C15 0.0201(16) 0.0289(18) 0.0250(17) 0.0007(14) -0.0021(13) 0.0014(14)
C16 0.0241(16) 0.0193(16) 0.0281(18) 0.0043(13) 0.0021(14) -0.0015(12)
C17 0.0230(17) 0.0220(17) 0.040(2) 0.0044(15) -0.0023(15) 0.0023(14)
C18 0.0234(17) 0.0252(18) 0.042(2) -0.0072(16) 0.0110(16) 0.0015(14)
C19 0.0279(18) 0.0248(17) 0.0263(18) -0.0082(14) 0.0062(14) -0.0031(14)
C20 0.0246(17) 0.0168(15) 0.0241(17) -0.0007(12) 0.0010(13) -0.0039(13)
C21 0.0276(17) 0.0280(17) 0.0201(16) 0.0013(13) 0.0028(13) -0.0086(14)
C22 0.035(2) 0.055(3) 0.023(2) 0.0001(17) 0.0053(16) -0.0023(19)
C23 0.051(3) 0.081(4) 0.023(2) 0.008(2) -0.0067(19) -0.008(3)
C24 0.037(2) 0.057(3) 0.038(2) 0.014(2) -0.0162(19) -0.003(2)
C25 0.0283(18) 0.0249(17) 0.0297(19) 0.0058(14) -0.0079(15) -0.0014(14)
C26 0.0220(17) 0.0206(16) 0.0344(19) 0.0061(14) -0.0095(14) -0.0011(13)
C27 0.0262(19) 0.032(2) 0.061(3) 0.0089(19) -0.0172(19) 0.0041(16)
C28 0.0223(19) 0.037(2) 0.084(4) 0.000(2) -0.003(2) 0.0069(16)
C29 0.031(2) 0.034(2) 0.060(3) -0.005(2) 0.007(2) 0.0050(17)
C30 0.033(2) 0.0232(18) 0.043(2) -0.0005(16) 0.0021(17) -0.0005(15)
Co2 0.0154(2) 0.01486(19) 0.0187(2) -0.00116(16) -0.00082(16) -0.00065(16)
N7 0.0166(12) 0.0163(12) 0.0263(15) 0.0022(11) -0.0004(11) 0.0011(10)
N8 0.0168(13) 0.0220(13) 0.0183(14) -0.0014(11) -0.0008(10) 0.0021(10)
N9 0.0184(13) 0.0245(14) 0.0193(14) -0.0015(11) -0.0023(10) 0.0021(11)
N10 0.0197(13) 0.0165(12) 0.0188(14) -0.0037(10) 0.0028(10) -0.0006(10)
N11 0.0206(13) 0.0143(12) 0.0183(13) -0.0004(10) 0.0001(10) -0.0021(10)
N12 0.0206(14) 0.0150(13) 0.0246(15) 0.0024(10) -0.0033(11) -0.0025(11)
C31 0.0267(17) 0.0246(17) 0.033(2) -0.0047(14) -0.0063(15) 0.0037(14)
C32 0.0266(18) 0.0286(19) 0.047(2) -0.0121(17) -0.0068(16) -0.0022(15)
C33 0.0227(17) 0.0177(16) 0.067(3) -0.0044(18) 0.0000(19) -0.0076(14)
C34 0.0261(17) 0.0227(18) 0.046(2) 0.0111(16) 0.0127(16) 0.0027(14)
C35 0.0129(13) 0.0218(15) 0.0279(18) 0.0037(13) 0.0038(12) 0.0015(11)
C36 0.0199(15) 0.0234(16) 0.0226(17) 0.0063(13) 0.0017(12) 0.0008(13)
C37 0.034(2) 0.042(2) 0.030(2) 0.0128(17) 0.0089(16) 0.0027(17)
C38 0.046(2) 0.050(3) 0.0238(19) 0.0126(18) 0.0055(17) 0.008(2)
C39 0.038(2) 0.041(2) 0.0191(17) -0.0029(15) -0.0058(15) 0.0000(17)
C40 0.0205(16) 0.0322(18) 0.0210(17) -0.0007(14) 0.0015(13) 0.0030(14)
C41 0.0219(16) 0.0282(17) 0.0169(16) -0.0035(13) -0.0020(13) 0.0021(13)
C42 0.037(2) 0.0310(19) 0.0213(17) -0.0067(14) -0.0051(15) -0.0071(16)
C43 0.035(2) 0.036(2) 0.032(2) -0.0136(17) -0.0038(16) -0.0077(16)
C44 0.0238(17) 0.0287(18) 0.032(2) -0.0018(15) 0.0021(14) -0.0040(14)
C45 0.0202(15) 0.0305(17) 0.0198(16) 0.0006(14) 0.0048(13) 0.0023(13)
C46 0.0208(16) 0.0276(18) 0.0266(19) 0.0027(14) -0.0007(14) -0.0021(14)
C47 0.0233(17) 0.040(2) 0.037(2) 0.0002(18) -0.0015(17) 0.0089(15)
C48 0.0196(17) 0.053(3) 0.037(2) -0.0060(19) 0.0019(15) 0.0063(17)
C49 0.0268(18) 0.040(2) 0.0279(19) -0.0057(16) 0.0067(15) 0.0013(16)
C50 0.0217(15) 0.0235(16) 0.0176(15) -0.0039(12) 0.0037(12) -0.0019(12)
C51 0.0220(15) 0.0183(15) 0.0188(15) -0.0004(12) 0.0015(12) -0.0023(12)
C52 0.0318(19) 0.035(2) 0.0208(18) 0.0017(14) 0.0080(14) -0.0028(15)
C53 0.042(2) 0.036(2) 0.0164(16) 0.0049(14) -0.0019(15) -0.0027(16)
C54 0.0350(19) 0.0320(19) 0.0173(16) 0.0044(14) -0.0046(14) -0.0004(15)
C55 0.0213(15) 0.0171(14) 0.0188(16) -0.0016(11) -0.0022(12) 0.0016(12)
C56 0.0207(15) 0.0144(14) 0.0216(16) -0.0012(12) -0.0031(12) 0.0008(12)
C57 0.0260(18) 0.0211(16) 0.034(2) 0.0017(14) -0.0076(14) 0.0054(14)
C58 0.0208(17) 0.0266(19) 0.047(2) -0.0039(16) -0.0036(16) 0.0020(14)
C59 0.0244(17) 0.0254(17) 0.036(2) -0.0027(15) 0.0074(15) 0.0033(14)
C60 0.0249(17) 0.0190(16) 0.0269(18) -0.0002(13) 0.0017(13) -0.0034(13)
N13 0.286(13) 0.098(6) 0.060(4) -0.018(4) -0.062(6) 0.035(7)
C61 0.124(6) 0.060(4) 0.084(5) 0.011(4) -0.065(5) -0.019(4)
C62 0.064(4) 0.110(6) 0.095(6) -0.002(5) -0.026(4) 0.010(4)
N14 0.175(8) 0.092(5) 0.045(3) 0.006(3) 0.026(4) 0.013(5)
C63 0.089(4) 0.062(4) 0.042(3) -0.012(3) 0.005(3) 0.019(3)
C64 0.147(8) 0.051(3) 0.068(4) -0.012(3) 0.000(4) -0.015(4)
N15 0.129(5) 0.078(4) 0.055(3) 0.021(3) -0.017(3) -0.006(4)
C65 0.057(3) 0.051(3) 0.040(3) 0.013(2) -0.009(2) -0.008(2)
C66 0.050(3) 0.077(4) 0.055(3) 0.032(3) 0.011(2) 0.008(3)
N16 0.166(7) 0.104(5) 0.090(5) 0.050(4) 0.070(5) 0.052(5)
C67 0.122(6) 0.042(3) 0.090(5) 0.015(3) 0.064(5) 0.024(3)
C68 0.089(4) 0.044(3) 0.076(4) -0.018(3) 0.032(3) -0.003(3)
P1 0.0432(6) 0.0697(8) 0.0313(6) -0.0211(6) -0.0102(5) 0.0001(6)
F1 0.101(3) 0.0607(19) 0.0309(14) -0.0084(13) 0.0035(15) 0.0004(18)
F2 0.0620(19) 0.071(2) 0.0562(19) -0.0193(16) -0.0087(15) -0.0194(16)
F3 0.131(4) 0.084(3) 0.088(3) -0.035(2) -0.083(3) 0.027(2)
F4 0.0386(15) 0.101(3) 0.063(2) -0.0427(19) -0.0020(14) -0.0005(16)
F5 0.0424(15) 0.077(2) 0.0354(14) -0.0074(13) -0.0030(11) -0.0039(14)
F6 0.092(2) 0.074(2) 0.0292(14) -0.0208(14) 0.0182(15) -0.0052(18)
P2 0.0373(13) 0.0550(14) 0.0197(12) -0.0025(12) 0.0091(13) -0.0005(13)
F7 0.047(2) 0.076(3) 0.033(2) -0.019(2) 0.010(2) -0.016(3)
F8 0.052(2) 0.057(3) 0.0238(19) -0.007(2) 0.0103(18) -0.024(2)
F9 0.089(3) 0.063(2) 0.054(3) 0.005(2) 0.015(3) -0.021(3)
F10 0.0423(19) 0.106(3) 0.052(3) -0.012(3) 0.006(2) 0.011(3)
F11 0.074(3) 0.062(2) 0.045(3) 0.012(2) 0.012(2) 0.010(2)
F12 0.0404(18) 0.079(3) 0.040(2) 0.012(2) -0.001(2) 0.018(2)
P102 0.0322(13) 0.0487(14) 0.0272(13) -0.0002(14) 0.0048(15) -0.0020(12)
F107 0.048(3) 0.073(3) 0.0312(18) -0.006(2) 0.005(2) -0.025(3)
F108 0.052(3) 0.072(3) 0.0290(18) 0.002(2) 0.006(2) -0.013(3)
F109 0.048(2) 0.059(3) 0.043(2) -0.012(2) 0.020(2) -0.021(2)
F110 0.058(3) 0.076(3) 0.062(3) -0.008(3) -0.001(3) 0.028(2)
F111 0.044(2) 0.062(3) 0.048(3) 0.004(2) 0.009(2) -0.011(2)
F112 0.056(3) 0.062(2) 0.062(3) 0.003(2) -0.011(3) 0.017(2)
P3 0.0477(6) 0.0291(5) 0.0279(5) 0.0030(4) -0.0113(4) 0.0063(4)
F13 0.146(4) 0.0344(15) 0.064(2) 0.0002(14) 0.028(2) -0.0172(19)
F14 0.069(2) 0.0492(18) 0.100(3) 0.0152(17) 0.035(2) 0.0010(16)
F15 0.075(2) 0.067(2) 0.067(2) -0.0123(16) -0.0281(17) 0.0424(18)
F16 0.075(2) 0.081(2) 0.0327(15) -0.0193(14) -0.0178(14) 0.0237(17)
F17 0.0519(16) 0.0597(17) 0.0402(15) 0.0027(12) -0.0002(12) 0.0166(13)
F18 0.110(3) 0.0563(19) 0.061(2) -0.0192(16) -0.048(2) 0.0198(19)
P4 0.0409(10) 0.0448(10) 0.0246(9) 0.0101(8) 0.0025(8) 0.0085(8)
F19 0.083(3) 0.062(2) 0.0359(19) 0.0085(19) 0.0212(18) 0.002(2)
F20 0.061(2) 0.070(3) 0.0304(17) 0.0164(18) 0.0148(16) 0.023(2)
F21 0.0498(19) 0.070(3) 0.064(2) -0.017(2) 0.0014(18) -0.001(2)
F22 0.088(3) 0.057(2) 0.048(2) 0.0105(19) 0.013(2) 0.027(2)
F23 0.050(2) 0.085(3) 0.058(2) -0.019(2) -0.0046(18) 0.001(2)
F24 0.070(3) 0.0511(17) 0.050(2) 0.0218(18) 0.016(2) 0.0140(19)
P104 0.0493(19) 0.0561(18) 0.0275(17) 0.0163(16) 0.0035(16) 0.0077(17)
F119 0.074(3) 0.059(3) 0.034(3) 0.005(3) 0.014(3) -0.006(3)
F120 0.059(3) 0.066(4) 0.032(3) 0.013(3) 0.011(2) 0.008(3)
F121 0.050(3) 0.079(4) 0.052(3) 0.009(3) 0.001(3) 0.018(3)
F122 0.091(4) 0.057(3) 0.055(3) 0.017(3) 0.019(3) 0.008(3)
F123 0.052(3) 0.079(4) 0.040(3) 0.014(3) -0.005(2) 0.002(3)
F124 0.061(3) 0.057(2) 0.036(3) 0.011(3) 0.014(3) -0.003(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05519(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.033(3) yes
Co1 . N2 . 1.882(3) yes
Co1 . N3 . 2.045(3) yes
Co1 . N4 . 2.110(3) yes
Co1 . N5 . 1.915(3) yes
Co1 . N6 . 2.116(3) yes
N1 . C1 . 1.336(5) yes
N1 . C5 . 1.363(5) yes
N2 . C6 . 1.342(4) yes
N2 . C10 . 1.351(4) yes
N3 . C11 . 1.376(4) yes
N3 . C15 . 1.332(5) yes
N4 . C16 . 1.329(5) yes
N4 . C20 . 1.359(5) yes
N5 . C21 . 1.351(5) yes
N5 . C25 . 1.351(5) yes
N6 . C26 . 1.358(5) yes
N6 . C30 . 1.342(5) yes
C1 . C2 . 1.391(5) yes
C1 . H11 . 0.942 no
C2 . C3 . 1.394(6) yes
C2 . H21 . 0.929 no
C3 . C4 . 1.388(6) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.388(5) yes
C4 . H41 . 0.923 no
C5 . C6 . 1.490(5) yes
C6 . C7 . 1.390(5) yes
C7 . C8 . 1.404(6) yes
C7 . H71 . 0.936 no
C8 . C9 . 1.387(5) yes
C8 . H81 . 0.948 no
C9 . C10 . 1.367(5) yes
C9 . H91 . 0.922 no
C10 . C11 . 1.472(5) yes
C11 . C12 . 1.388(5) yes
C12 . C13 . 1.392(5) yes
C12 . H121 . 0.924 no
C13 . C14 . 1.386(6) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.393(5) yes
C14 . H141 . 0.936 no
C15 . H151 . 0.932 no
C16 . C17 . 1.393(5) yes
C16 . H161 . 0.920 no
C17 . C18 . 1.367(6) yes
C17 . H171 . 0.940 no
C18 . C19 . 1.399(6) yes
C18 . H181 . 0.913 no
C19 . C20 . 1.388(5) yes
C19 . H191 . 0.925 no
C20 . C21 . 1.471(5) yes
C21 . C22 . 1.405(5) yes
C22 . C23 . 1.374(7) yes
C22 . H221 . 0.926 no
C23 . C24 . 1.373(7) yes
C23 . H231 . 0.940 no
C24 . C25 . 1.395(6) yes
C24 . H241 . 0.927 no
C25 . C26 . 1.464(6) yes
C26 . C27 . 1.396(5) yes
C27 . C28 . 1.360(7) yes
C27 . H271 . 0.934 no
C28 . C29 . 1.376(8) yes
C28 . H281 . 0.932 no
C29 . C30 . 1.384(6) yes
C29 . H291 . 0.939 no
C30 . H301 . 0.919 no
Co2 . N7 . 2.029(3) yes
Co2 . N8 . 1.881(3) yes
Co2 . N9 . 2.038(3) yes
Co2 . N10 . 2.101(3) yes
Co2 . N11 . 1.912(3) yes
Co2 . N12 . 2.102(3) yes
N7 . C31 . 1.340(5) yes
N7 . C35 . 1.363(5) yes
N8 . C36 . 1.361(5) yes
N8 . C40 . 1.352(5) yes
N9 . C41 . 1.342(4) yes
N9 . C45 . 1.339(5) yes
N10 . C46 . 1.337(5) yes
N10 . C50 . 1.348(4) yes
N11 . C51 . 1.347(4) yes
N11 . C55 . 1.350(4) yes
N12 . C56 . 1.342(4) yes
N12 . C60 . 1.346(5) yes
C31 . C32 . 1.387(5) yes
C31 . H311 . 0.934 no
C32 . C33 . 1.384(7) yes
C32 . H321 . 0.930 no
C33 . C34 . 1.376(6) yes
C33 . H331 . 0.925 no
C34 . C35 . 1.393(5) yes
C34 . H341 . 0.925 no
C35 . C36 . 1.476(5) yes
C36 . C37 . 1.387(5) yes
C37 . C38 . 1.382(7) yes
C37 . H371 . 0.935 no
C38 . C39 . 1.391(6) yes
C38 . H381 . 0.939 no
C39 . C40 . 1.374(5) yes
C39 . H391 . 0.934 no
C40 . C41 . 1.479(5) yes
C41 . C42 . 1.394(5) yes
C42 . C43 . 1.374(6) yes
C42 . H421 . 0.942 no
C43 . C44 . 1.394(6) yes
C43 . H431 . 0.940 no
C44 . C45 . 1.380(5) yes
C44 . H441 . 0.930 no
C45 . H451 . 0.925 no
C46 . C47 . 1.386(5) yes
C46 . H461 . 0.930 no
C47 . C48 . 1.380(6) yes
C47 . H471 . 0.935 no
C48 . C49 . 1.386(6) yes
C48 . H481 . 0.916 no
C49 . C50 . 1.387(5) yes
C49 . H491 . 0.924 no
C50 . C51 . 1.481(5) yes
C51 . C52 . 1.394(5) yes
C52 . C53 . 1.375(6) yes
C52 . H521 . 0.935 no
C53 . C54 . 1.379(6) yes
C53 . H531 . 0.914 no
C54 . C55 . 1.394(5) yes
C54 . H541 . 0.943 no
C55 . C56 . 1.471(5) yes
C56 . C57 . 1.392(5) yes
C57 . C58 . 1.397(6) yes
C57 . H571 . 0.916 no
C58 . C59 . 1.375(6) yes
C58 . H581 . 0.934 no
C59 . C60 . 1.386(5) yes
C59 . H591 . 0.931 no
C60 . H601 . 0.934 no
N13 . C61 . 1.150(12) yes
C61 . C62 . 1.468(12) yes
C62 . H622 . 0.968 no
C62 . H621 . 0.969 no
C62 . H623 . 0.973 no
N14 . C63 . 1.118(8) yes
C63 . C64 . 1.420(10) yes
C64 . H642 . 0.963 no
C64 . H641 . 0.968 no
C64 . H643 . 0.958 no
N15 . C65 . 1.146(7) yes
C65 . C66 . 1.430(7) yes
C66 . H663 . 0.964 no
C66 . H661 . 0.959 no
C66 . H662 . 0.958 no
N16 . C67 . 1.136(10) yes
C67 . C68 . 1.418(10) yes
C68 . H681 . 0.951 no
C68 . H683 . 0.962 no
C68 . H682 . 0.963 no
P1 . F1 . 1.638(4) yes
P1 . F2 . 1.616(3) yes
P1 . F3 . 1.582(4) yes
P1 . F4 . 1.590(3) yes
P1 . F5 . 1.575(3) yes
P1 . F6 . 1.600(3) yes
P2 . F7 . 1.592(2) yes
P2 . F8 . 1.593(2) yes
P2 . F9 . 1.590(2) yes
P2 . F10 . 1.590(2) yes
P2 . F11 . 1.589(2) yes
P2 . F12 . 1.590(2) yes
P102 . F107 . 1.592(2) yes
P102 . F108 . 1.592(2) yes
P102 . F109 . 1.592(2) yes
P102 . F110 . 1.591(2) yes
P102 . F111 . 1.592(2) yes
P102 . F112 . 1.591(2) yes
P3 . F13 . 1.570(3) yes
P3 . F14 . 1.598(3) yes
P3 . F15 . 1.601(3) yes
P3 . F16 . 1.601(3) yes
P3 . F17 . 1.591(3) yes
P3 . F18 . 1.583(3) yes
P4 . F19 . 1.592(2) yes
P4 . F20 . 1.592(2) yes
P4 . F21 . 1.593(2) yes
P4 . F22 . 1.591(2) yes
P4 . F23 . 1.592(2) yes
P4 . F24 . 1.589(2) yes
P104 . F119 . 1.592(2) yes
P104 . F120 . 1.592(2) yes
P104 . F121 . 1.591(2) yes
P104 . F122 . 1.591(2) yes
P104 . F123 . 1.591(2) yes
P104 . F124 . 1.591(2) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 80.59(12) yes
N1 . Co1 . N3 . 161.63(12) yes
N2 . Co1 . N3 . 81.09(12) yes
N1 . Co1 . N4 . 90.49(11) yes
N2 . Co1 . N4 . 99.07(12) yes
N3 . Co1 . N4 . 93.67(11) yes
N1 . Co1 . N5 . 99.33(12) yes
N2 . Co1 . N5 . 178.68(13) yes
N3 . Co1 . N5 . 99.02(12) yes
N4 . Co1 . N5 . 79.61(12) yes
N1 . Co1 . N6 . 91.73(11) yes
N2 . Co1 . N6 . 101.67(13) yes
N3 . Co1 . N6 . 90.69(11) yes
N4 . Co1 . N6 . 159.23(12) yes
N5 . Co1 . N6 . 79.65(13) yes
Co1 . N1 . C1 . 127.7(2) yes
Co1 . N1 . C5 . 113.8(2) yes
C1 . N1 . C5 . 118.5(3) yes
Co1 . N2 . C6 . 120.1(2) yes
Co1 . N2 . C10 . 119.5(2) yes
C6 . N2 . C10 . 120.4(3) yes
Co1 . N3 . C11 . 112.5(2) yes
Co1 . N3 . C15 . 129.1(2) yes
C11 . N3 . C15 . 118.3(3) yes
Co1 . N4 . C16 . 128.7(2) yes
Co1 . N4 . C20 . 112.1(2) yes
C16 . N4 . C20 . 119.1(3) yes
Co1 . N5 . C21 . 119.8(2) yes
Co1 . N5 . C25 . 119.6(3) yes
C21 . N5 . C25 . 120.6(3) yes
Co1 . N6 . C26 . 111.7(2) yes
Co1 . N6 . C30 . 128.4(3) yes
C26 . N6 . C30 . 119.8(3) yes
N1 . C1 . C2 . 122.8(3) yes
N1 . C1 . H11 . 118.1 no
C2 . C1 . H11 . 119.1 no
C1 . C2 . C3 . 118.6(4) yes
C1 . C2 . H21 . 119.7 no
C3 . C2 . H21 . 121.7 no
C2 . C3 . C4 . 119.1(3) yes
C2 . C3 . H31 . 121.8 no
C4 . C3 . H31 . 119.1 no
C3 . C4 . C5 . 119.1(4) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . N1 . 122.0(3) yes
C4 . C5 . C6 . 125.1(3) yes
N1 . C5 . C6 . 112.9(3) yes
C5 . C6 . N2 . 112.5(3) yes
C5 . C6 . C7 . 126.1(3) yes
N2 . C6 . C7 . 121.4(3) yes
C6 . C7 . C8 . 118.0(3) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 121.0 no
C7 . C8 . C9 . 119.6(4) yes
C7 . C8 . H81 . 121.6 no
C9 . C8 . H81 . 118.8 no
C8 . C9 . C10 . 119.3(3) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . N2 . 121.3(3) yes
C9 . C10 . C11 . 125.6(3) yes
N2 . C10 . C11 . 113.1(3) yes
C10 . C11 . N3 . 113.7(3) yes
C10 . C11 . C12 . 124.5(3) yes
N3 . C11 . C12 . 121.7(3) yes
C11 . C12 . C13 . 118.7(3) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 122.3 no
C12 . C13 . C14 . 119.8(3) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 118.3(4) yes
C13 . C14 . H141 . 121.2 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . N3 . 123.3(4) yes
C14 . C15 . H151 . 118.8 no
N3 . C15 . H151 . 117.9 no
N4 . C16 . C17 . 122.2(4) yes
N4 . C16 . H161 . 117.0 no
C17 . C16 . H161 . 120.8 no
C16 . C17 . C18 . 119.1(4) yes
C16 . C17 . H171 . 121.9 no
C18 . C17 . H171 . 119.0 no
C17 . C18 . C19 . 119.5(3) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 118.4(3) yes
C18 . C19 . H191 . 121.7 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . N4 . 121.6(3) yes
C19 . C20 . C21 . 123.7(3) yes
N4 . C20 . C21 . 114.7(3) yes
C20 . C21 . N5 . 113.6(3) yes
C20 . C21 . C22 . 125.3(3) yes
N5 . C21 . C22 . 121.1(4) yes
C21 . C22 . C23 . 117.9(4) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 122.4 no
C22 . C23 . C24 . 121.0(4) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.4(4) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.7 no
C24 . C25 . N5 . 120.1(4) yes
C24 . C25 . C26 . 126.1(4) yes
N5 . C25 . C26 . 113.9(3) yes
C25 . C26 . N6 . 115.1(3) yes
C25 . C26 . C27 . 124.1(4) yes
N6 . C26 . C27 . 120.8(4) yes
C26 . C27 . C28 . 118.7(4) yes
C26 . C27 . H271 . 121.2 no
C28 . C27 . H271 . 120.1 no
C27 . C28 . C29 . 120.6(4) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 119.0(4) yes
C28 . C29 . H291 . 122.0 no
C30 . C29 . H291 . 118.9 no
C29 . C30 . N6 . 121.1(4) yes
C29 . C30 . H301 . 120.4 no
N6 . C30 . H301 . 118.5 no
N7 . Co2 . N8 . 81.33(13) yes
N7 . Co2 . N9 . 161.84(12) yes
N8 . Co2 . N9 . 80.51(13) yes
N7 . Co2 . N10 . 93.53(11) yes
N8 . Co2 . N10 . 101.52(11) yes
N9 . Co2 . N10 . 90.10(11) yes
N7 . Co2 . N11 . 97.88(12) yes
N8 . Co2 . N11 . 178.63(12) yes
N9 . Co2 . N11 . 100.28(12) yes
N10 . Co2 . N11 . 79.62(11) yes
N7 . Co2 . N12 . 90.17(11) yes
N8 . Co2 . N12 . 99.17(12) yes
N9 . Co2 . N12 . 92.69(11) yes
N10 . Co2 . N12 . 159.30(11) yes
N11 . Co2 . N12 . 79.70(11) yes
Co2 . N7 . C31 . 127.3(3) yes
Co2 . N7 . C35 . 113.3(2) yes
C31 . N7 . C35 . 119.3(3) yes
Co2 . N8 . C36 . 118.9(2) yes
Co2 . N8 . C40 . 120.2(3) yes
C36 . N8 . C40 . 120.9(3) yes
Co2 . N9 . C41 . 113.1(2) yes
Co2 . N9 . C45 . 128.1(2) yes
C41 . N9 . C45 . 118.8(3) yes
Co2 . N10 . C46 . 127.7(2) yes
Co2 . N10 . C50 . 112.9(2) yes
C46 . N10 . C50 . 119.4(3) yes
Co2 . N11 . C51 . 119.6(2) yes
Co2 . N11 . C55 . 118.9(2) yes
C51 . N11 . C55 . 121.5(3) yes
Co2 . N12 . C56 . 112.4(2) yes
Co2 . N12 . C60 . 128.4(2) yes
C56 . N12 . C60 . 118.9(3) yes
N7 . C31 . C32 . 122.0(4) yes
N7 . C31 . H311 . 118.8 no
C32 . C31 . H311 . 119.2 no
C31 . C32 . C33 . 118.4(4) yes
C31 . C32 . H321 . 120.9 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 120.6(3) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C35 . 118.4(4) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 121.2 no
C34 . C35 . N7 . 121.4(3) yes
C34 . C35 . C36 . 125.1(3) yes
N7 . C35 . C36 . 113.6(3) yes
C35 . C36 . N8 . 112.9(3) yes
C35 . C36 . C37 . 126.7(3) yes
N8 . C36 . C37 . 120.4(3) yes
C36 . C37 . C38 . 118.7(4) yes
C36 . C37 . H371 . 121.2 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.2(4) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 119.8 no
C38 . C39 . C40 . 119.2(4) yes
C38 . C39 . H391 . 120.2 no
C40 . C39 . H391 . 120.5 no
C39 . C40 . N8 . 120.5(4) yes
C39 . C40 . C41 . 128.3(3) yes
N8 . C40 . C41 . 111.3(3) yes
C40 . C41 . N9 . 114.9(3) yes
C40 . C41 . C42 . 122.8(3) yes
N9 . C41 . C42 . 122.3(3) yes
C41 . C42 . C43 . 118.0(3) yes
C41 . C42 . H421 . 121.3 no
C43 . C42 . H421 . 120.6 no
C42 . C43 . C44 . 120.2(4) yes
C42 . C43 . H431 . 119.5 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 117.9(4) yes
C43 . C44 . H441 . 121.2 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . N9 . 122.7(3) yes
C44 . C45 . H451 . 120.4 no
N9 . C45 . H451 . 116.9 no
N10 . C46 . C47 . 121.8(4) yes
N10 . C46 . H461 . 118.9 no
C47 . C46 . H461 . 119.4 no
C46 . C47 . C48 . 119.0(4) yes
C46 . C47 . H471 . 120.4 no
C48 . C47 . H471 . 120.6 no
C47 . C48 . C49 . 119.5(4) yes
C47 . C48 . H481 . 120.0 no
C49 . C48 . H481 . 120.5 no
C48 . C49 . C50 . 118.5(4) yes
C48 . C49 . H491 . 122.5 no
C50 . C49 . H491 . 119.0 no
C49 . C50 . N10 . 121.8(3) yes
C49 . C50 . C51 . 124.1(3) yes
N10 . C50 . C51 . 114.0(3) yes
C50 . C51 . N11 . 113.8(3) yes
C50 . C51 . C52 . 126.3(3) yes
N11 . C51 . C52 . 119.9(3) yes
C51 . C52 . C53 . 119.5(3) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 120.3 no
C52 . C53 . C54 . 119.9(3) yes
C52 . C53 . H531 . 120.8 no
C54 . C53 . H531 . 119.4 no
C53 . C54 . C55 . 119.4(3) yes
C53 . C54 . H541 . 121.1 no
C55 . C54 . H541 . 119.5 no
C54 . C55 . N11 . 119.8(3) yes
C54 . C55 . C56 . 126.2(3) yes
N11 . C55 . C56 . 114.0(3) yes
C55 . C56 . N12 . 114.3(3) yes
C55 . C56 . C57 . 123.5(3) yes
N12 . C56 . C57 . 122.2(3) yes
C56 . C57 . C58 . 118.0(4) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 121.8 no
C57 . C58 . C59 . 120.0(4) yes
C57 . C58 . H581 . 120.7 no
C59 . C58 . H581 . 119.4 no
C58 . C59 . C60 . 118.4(4) yes
C58 . C59 . H591 . 120.7 no
C60 . C59 . H591 . 120.8 no
C59 . C60 . N12 . 122.5(3) yes
C59 . C60 . H601 . 118.7 no
N12 . C60 . H601 . 118.9 no
N13 . C61 . C62 . 177.5(9) yes
C61 . C62 . H622 . 109.9 no
C61 . C62 . H621 . 109.0 no
H622 . C62 . H621 . 110.4 no
C61 . C62 . H623 . 108.2 no
H622 . C62 . H623 . 109.8 no
H621 . C62 . H623 . 109.5 no
N14 . C63 . C64 . 179.3(7) yes
C63 . C64 . H642 . 109.6 no
C63 . C64 . H641 . 108.1 no
H642 . C64 . H641 . 109.1 no
C63 . C64 . H643 . 111.7 no
H642 . C64 . H643 . 109.5 no
H641 . C64 . H643 . 108.9 no
N15 . C65 . C66 . 176.2(6) yes
C65 . C66 . H663 . 112.4 no
C65 . C66 . H661 . 110.1 no
H663 . C66 . H661 . 109.0 no
C65 . C66 . H662 . 107.8 no
H663 . C66 . H662 . 109.4 no
H661 . C66 . H662 . 108.0 no
N16 . C67 . C68 . 179.3(10) yes
C67 . C68 . H681 . 109.5 no
C67 . C68 . H683 . 110.4 no
H681 . C68 . H683 . 107.5 no
C67 . C68 . H682 . 111.1 no
H681 . C68 . H682 . 109.1 no
H683 . C68 . H682 . 109.1 no
F1 . P1 . F2 . 177.6(2) yes
F1 . P1 . F3 . 93.3(2) yes
F2 . P1 . F3 . 89.0(2) yes
F1 . P1 . F4 . 90.50(18) yes
F2 . P1 . F4 . 90.04(19) yes
F3 . P1 . F4 . 88.9(2) yes
F1 . P1 . F5 . 88.44(17) yes
F2 . P1 . F5 . 89.21(18) yes
F3 . P1 . F5 . 177.8(3) yes
F4 . P1 . F5 . 89.79(18) yes
F1 . P1 . F6 . 88.12(18) yes
F2 . P1 . F6 . 91.39(18) yes
F3 . P1 . F6 . 90.3(2) yes
F4 . P1 . F6 . 178.3(2) yes
F5 . P1 . F6 . 91.13(18) yes
F7 . P2 . F8 . 179.311(15) yes
F7 . P2 . F9 . 93.528(19) yes
F8 . P2 . F9 . 86.350(19) yes
F7 . P2 . F10 . 90.433(17) yes
F8 . P2 . F10 . 88.896(17) yes
F9 . P2 . F10 . 92.513(16) yes
F7 . P2 . F11 . 86.951(19) yes
F8 . P2 . F11 . 93.202(19) yes
F9 . P2 . F11 . 177.442(15) yes
F10 . P2 . F11 . 89.995(17) yes
F7 . P2 . F12 . 92.896(16) yes
F8 . P2 . F12 . 87.784(16) yes
F9 . P2 . F12 . 90.981(16) yes
F10 . P2 . F12 . 175.018(15) yes
F11 . P2 . F12 . 86.484(16) yes
F107 . P102 . F108 . 179.311(15) yes
F107 . P102 . F109 . 93.525(19) yes
F108 . P102 . F109 . 86.352(19) yes
F107 . P102 . F110 . 90.439(16) yes
F108 . P102 . F110 . 88.889(16) yes
F109 . P102 . F110 . 92.510(16) yes
F107 . P102 . F111 . 86.951(19) yes
F108 . P102 . F111 . 93.202(19) yes
F109 . P102 . F111 . 177.441(15) yes
F110 . P102 . F111 . 90.001(16) yes
F107 . P102 . F112 . 92.897(17) yes
F108 . P102 . F112 . 87.783(17) yes
F109 . P102 . F112 . 90.978(17) yes
F110 . P102 . F112 . 175.018(15) yes
F111 . P102 . F112 . 86.485(17) yes
F13 . P3 . F14 . 178.0(2) yes
F13 . P3 . F15 . 89.8(2) yes
F14 . P3 . F15 . 91.5(2) yes
F13 . P3 . F16 . 90.4(2) yes
F14 . P3 . F16 . 88.1(2) yes
F15 . P3 . F16 . 88.61(17) yes
F13 . P3 . F17 . 90.3(2) yes
F14 . P3 . F17 . 88.40(17) yes
F15 . P3 . F17 . 179.59(17) yes
F16 . P3 . F17 . 91.00(16) yes
F13 . P3 . F18 . 90.3(2) yes
F14 . P3 . F18 . 91.2(2) yes
F15 . P3 . F18 . 90.80(18) yes
F16 . P3 . F18 . 179.1(2) yes
F17 . P3 . F18 . 89.59(17) yes
F19 . P4 . F20 . 179.657(15) yes
F19 . P4 . F21 . 86.987(18) yes
F20 . P4 . F21 . 92.704(18) yes
F19 . P4 . F22 . 92.568(19) yes
F20 . P4 . F22 . 87.576(19) yes
F21 . P4 . F22 . 89.306(16) yes
F19 . P4 . F23 . 92.398(18) yes
F20 . P4 . F23 . 87.916(18) yes
F21 . P4 . F23 . 177.810(15) yes
F22 . P4 . F23 . 88.622(16) yes
F19 . P4 . F24 . 87.925(19) yes
F20 . P4 . F24 . 91.956(19) yes
F21 . P4 . F24 . 95.200(16) yes
F22 . P4 . F24 . 175.487(15) yes
F23 . P4 . F24 . 86.876(16) yes
F119 . P104 . F120 . 179.657(15) yes
F119 . P104 . F121 . 86.984(18) yes
F120 . P104 . F121 . 92.708(18) yes
F119 . P104 . F122 . 92.566(18) yes
F120 . P104 . F122 . 87.581(18) yes
F121 . P104 . F122 . 89.304(16) yes
F119 . P104 . F123 . 92.403(18) yes
F120 . P104 . F123 . 87.910(18) yes
F121 . P104 . F123 . 177.808(15) yes
F122 . P104 . F123 . 88.621(16) yes
F119 . P104 . F124 . 87.918(18) yes
F120 . P104 . F124 . 91.959(18) yes
F121 . P104 . F124 . 95.206(16) yes
F122 . P104 . F124 . 175.484(15) yes
F123 . P104 . F124 . 86.872(16) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . N13 . 137 0.94 2.44 3.195(6) yes
C18 . H181 . N16 . 153 0.91 2.59 3.424(6) yes
C34 . H341 . N15 . 154 0.92 2.39 3.246(6) yes
C45 . H451 . N16 1_545 135 0.92 2.59 3.314(6) yes
C60 . H601 . N14 1_545 134 0.93 2.59 3.308(6) yes

# Attachment 'kh432.cif'

data_kh432
_database_code_depnum_ccdc_archive 'CCDC 765855'
#TrackingRef 'kh432.cif'

_audit_creation_date             09-10-06
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'kh432_2_123k_0m in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   13.4160(13)
_cell_length_b                   20.1202(18)
_cell_length_c                   30.775(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8307.1(14)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

# Given Formula = C36 H33 Co1 F18 N7 O2 P3
# Dc = 1.74 Fooo = 4384.00 Mu = 6.55 M = 1089.52
# Found Formula = C36 H33 Co1 F18 N7 O2 P3
# Dc = 1.74 FOOO = 4384.00 Mu = 6.55 M = 1089.52

_chemical_formula_sum            'C36 H33 Co1 F18 N7 O2 P3'
_chemical_formula_moiety         'C34 H30 Co N6 O2, 3(F6 P), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1089.52

_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.42

_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             4384
_exptl_absorpt_coefficient_mu    0.655

# Sheldrick geometric approximatio 0.88 0.95
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            102047
_reflns_number_total             12571
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections with Friedels Law is 12571
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 12681

_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         30.508
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        29.288
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              43

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.72

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     0
_refine_ls_number_parameters     604
_oxford_refine_ls_R_factor_ref   0.0341
_refine_ls_wR_factor_ref         0.0507
_refine_ls_goodness_of_fit_ref   1.1507
_refine_ls_shift/su_max          0.002318

# The values computed from all data
_oxford_reflns_number_all        12547
_refine_ls_R_factor_all          0.0450
_refine_ls_wR_factor_all         0.1291

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                11334
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_gt          0.0593

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.08P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.451121(16) 0.881900(10) 0.614003(7) 0.0105 1.0000 Uani . . . . . . .
N1 N 0.43461(10) 0.89787(7) 0.55206(5) 0.0133 1.0000 Uani . . . . . . .
N2 N 0.48651(10) 0.79758(6) 0.59459(4) 0.0117 1.0000 Uani . . . . . . .
N3 N 0.47698(10) 0.84146(6) 0.67048(4) 0.0123 1.0000 Uani . . . . . . .
N4 N 0.58450(10) 0.92114(7) 0.61298(4) 0.0128 1.0000 Uani . . . . . . .
N5 N 0.41675(10) 0.96597(6) 0.63404(4) 0.0127 1.0000 Uani . . . . . . .
N6 N 0.30796(10) 0.86798(7) 0.61861(4) 0.0131 1.0000 Uani . . . . . . .
O1 O 0.58252(11) 0.61618(6) 0.55445(5) 0.0249 1.0000 Uani . . . . . . .
O2 O 0.34988(10) 1.15116(6) 0.67760(4) 0.0224 1.0000 Uani . . . . . . .
C1 C 0.40349(12) 0.95413(8) 0.53302(6) 0.0167 1.0000 Uani . . . . . . .
C2 C 0.38971(14) 0.95797(9) 0.48848(6) 0.0225 1.0000 Uani . . . . . . .
C3 C 0.40668(15) 0.90236(10) 0.46312(6) 0.0244 1.0000 Uani . . . . . . .
C4 C 0.43904(14) 0.84423(9) 0.48265(6) 0.0209 1.0000 Uani . . . . . . .
C5 C 0.45318(12) 0.84339(8) 0.52696(5) 0.0145 1.0000 Uani . . . . . . .
C6 C 0.48807(12) 0.78569(8) 0.55180(5) 0.0140 1.0000 Uani . . . . . . .
C7 C 0.52049(13) 0.72545(8) 0.53559(6) 0.0175 1.0000 Uani . . . . . . .
C8 C 0.54975(12) 0.67675(8) 0.56547(6) 0.0178 1.0000 Uani . . . . . . .
C9 C 0.54612(13) 0.68967(8) 0.61027(6) 0.0171 1.0000 Uani . . . . . . .
C10 C 0.51448(12) 0.75119(8) 0.62381(5) 0.0129 1.0000 Uani . . . . . . .
C11 C 0.50691(12) 0.77678(8) 0.66841(5) 0.0140 1.0000 Uani . . . . . . .
C12 C 0.52812(13) 0.74032(9) 0.70543(6) 0.0177 1.0000 Uani . . . . . . .
C13 C 0.51844(13) 0.77053(9) 0.74566(6) 0.0199 1.0000 Uani . . . . . . .
C14 C 0.48867(13) 0.83643(9) 0.74771(6) 0.0192 1.0000 Uani . . . . . . .
C15 C 0.46852(12) 0.87040(8) 0.70966(6) 0.0162 1.0000 Uani . . . . . . .
C16 C 0.66817(12) 0.89315(8) 0.59799(5) 0.0157 1.0000 Uani . . . . . . .
C17 C 0.75902(12) 0.92679(9) 0.59823(6) 0.0190 1.0000 Uani . . . . . . .
C18 C 0.76331(13) 0.99011(9) 0.61572(6) 0.0203 1.0000 Uani . . . . . . .
C19 C 0.67739(13) 1.01910(8) 0.63185(5) 0.0175 1.0000 Uani . . . . . . .
C20 C 0.58828(12) 0.98447(8) 0.62916(5) 0.0134 1.0000 Uani . . . . . . .
C21 C 0.48972(12) 1.01110(7) 0.64119(5) 0.0125 1.0000 Uani . . . . . . .
C22 C 0.46695(13) 1.07361(8) 0.65614(5) 0.0159 1.0000 Uani . . . . . . .
C23 C 0.36636(13) 1.08946(8) 0.66415(5) 0.0166 1.0000 Uani . . . . . . .
C24 C 0.29172(13) 1.04173(8) 0.65716(5) 0.0162 1.0000 Uani . . . . . . .
C25 C 0.32085(12) 0.97995(8) 0.64181(5) 0.0132 1.0000 Uani . . . . . . .
C26 C 0.25590(12) 0.92308(8) 0.63117(5) 0.0153 1.0000 Uani . . . . . . .
C27 C 0.15295(13) 0.92332(9) 0.63356(6) 0.0203 1.0000 Uani . . . . . . .
C28 C 0.10126(14) 0.86530(10) 0.62361(7) 0.0235 1.0000 Uani . . . . . . .
C29 C 0.15429(13) 0.80929(9) 0.61145(6) 0.0218 1.0000 Uani . . . . . . .
C30 C 0.25756(13) 0.81247(8) 0.60892(6) 0.0182 1.0000 Uani . . . . . . .
C31 C 0.58888(16) 0.60054(10) 0.50865(7) 0.0300 1.0000 Uani . . . . . . .
C32 C 0.62313(19) 0.52985(11) 0.50590(9) 0.0422 1.0000 Uani . . . . . . .
C33 C 0.24866(15) 1.17071(9) 0.68981(7) 0.0245 1.0000 Uani . . . . . . .
C34 C 0.22549(15) 1.14799(11) 0.73494(7) 0.0293 1.0000 Uani . . . . . . .
N7 N 0.24161(14) 0.83598(10) 0.71435(6) 0.0319 1.0000 Uani . . . . . . .
C35 C 0.23588(14) 0.86300(9) 0.74657(6) 0.0221 1.0000 Uani . . . . . . .
C36 C 0.22915(15) 0.89858(11) 0.78749(6) 0.0271 1.0000 Uani . . . . . . .
P1 P 0.53050(3) 0.53420(2) 0.712175(15) 0.0182 1.0000 Uani . . . . . . .
F1 F 0.61903(8) 0.57329(6) 0.68824(4) 0.0249 1.0000 Uani . . . . . . .
F2 F 0.44161(9) 0.49474(6) 0.73543(4) 0.0331 1.0000 Uani . . . . . . .
F3 F 0.60864(9) 0.50290(6) 0.74587(4) 0.0272 1.0000 Uani . . . . . . .
F4 F 0.51363(9) 0.59582(5) 0.74373(4) 0.0270 1.0000 Uani . . . . . . .
F5 F 0.45237(8) 0.56515(6) 0.67789(4) 0.0272 1.0000 Uani . . . . . . .
F6 F 0.54784(8) 0.47180(6) 0.68027(4) 0.0268 1.0000 Uani . . . . . . .
P2 P 0.24029(4) 0.64212(3) 0.538760(17) 0.0236 1.0000 Uani . . . . . . .
F7 F 0.33596(10) 0.63058(7) 0.50890(5) 0.0395 1.0000 Uani . . . . . . .
F8 F 0.14468(10) 0.65312(9) 0.56883(5) 0.0492 1.0000 Uani . . . . . . .
F9 F 0.31040(10) 0.66428(6) 0.57827(4) 0.0347 1.0000 Uani . . . . . . .
F10 F 0.23373(14) 0.71738(7) 0.52303(5) 0.0572 1.0000 Uani . . . . . . .
F11 F 0.16957(11) 0.61838(8) 0.49954(5) 0.0473 1.0000 Uani . . . . . . .
F12 F 0.24748(10) 0.56692(6) 0.55517(5) 0.0385 1.0000 Uani . . . . . . .
P3 P 0.34149(3) 0.76185(2) 0.367986(16) 0.0193 1.0000 Uani . . . . . . .
F13 F 0.44630(9) 0.78652(8) 0.38703(4) 0.0371 1.0000 Uani . . . . . . .
F14 F 0.23666(9) 0.73764(7) 0.34922(5) 0.0405 1.0000 Uani . . . . . . .
F15 F 0.29054(12) 0.82547(8) 0.38917(7) 0.0642 1.0000 Uani . . . . . . .
F16 F 0.32155(16) 0.72182(8) 0.41102(5) 0.0678 1.0000 Uani . . . . . . .
F17 F 0.39222(11) 0.69849(9) 0.34690(6) 0.0611 1.0000 Uani . . . . . . .
F18 F 0.36144(15) 0.80364(10) 0.32543(5) 0.0756 1.0000 Uani . . . . . . .
H11 H 0.3900 0.9911 0.5506 0.0190 1.0000 Uiso R . . . . . .
H21 H 0.3689 0.9972 0.4765 0.0268 1.0000 Uiso R . . . . . .
H31 H 0.3977 0.9044 0.4333 0.0297 1.0000 Uiso R . . . . . .
H41 H 0.4510 0.8055 0.4662 0.0246 1.0000 Uiso R . . . . . .
H71 H 0.5228 0.7195 0.5057 0.0208 1.0000 Uiso R . . . . . .
H91 H 0.5656 0.6570 0.6301 0.0216 1.0000 Uiso R . . . . . .
H121 H 0.5494 0.6956 0.7030 0.0214 1.0000 Uiso R . . . . . .
H131 H 0.5314 0.7467 0.7709 0.0240 1.0000 Uiso R . . . . . .
H141 H 0.4811 0.8590 0.7737 0.0211 1.0000 Uiso R . . . . . .
H151 H 0.4485 0.9141 0.7112 0.0183 1.0000 Uiso R . . . . . .
H161 H 0.6665 0.8495 0.5878 0.0188 1.0000 Uiso R . . . . . .
H171 H 0.8139 0.9059 0.5874 0.0226 1.0000 Uiso R . . . . . .
H181 H 0.8242 1.0128 0.6159 0.0250 1.0000 Uiso R . . . . . .
H191 H 0.6781 1.0626 0.6445 0.0202 1.0000 Uiso R . . . . . .
H221 H 0.5170 1.1050 0.6607 0.0190 1.0000 Uiso R . . . . . .
H241 H 0.2239 1.0507 0.6625 0.0192 1.0000 Uiso R . . . . . .
H271 H 0.1195 0.9627 0.6414 0.0251 1.0000 Uiso R . . . . . .
H281 H 0.0310 0.8640 0.6261 0.0282 1.0000 Uiso R . . . . . .
H291 H 0.1232 0.7700 0.6049 0.0253 1.0000 Uiso R . . . . . .
H301 H 0.2925 0.7757 0.6007 0.0189 1.0000 Uiso R . . . . . .
H311 H 0.6372 0.6314 0.4949 0.0361 1.0000 Uiso R . . . . . .
H312 H 0.5233 0.6060 0.4959 0.0359 1.0000 Uiso R . . . . . .
H321 H 0.6260 0.5143 0.4757 0.0620 1.0000 Uiso R . . . . . .
H322 H 0.6891 0.5237 0.5182 0.0618 1.0000 Uiso R . . . . . .
H323 H 0.5772 0.5005 0.5218 0.0616 1.0000 Uiso R . . . . . .
H331 H 0.2489 1.2183 0.6888 0.0291 1.0000 Uiso R . . . . . .
H332 H 0.2005 1.1540 0.6693 0.0282 1.0000 Uiso R . . . . . .
H341 H 0.1606 1.1606 0.7430 0.0439 1.0000 Uiso R . . . . . .
H342 H 0.2719 1.1654 0.7556 0.0436 1.0000 Uiso R . . . . . .
H343 H 0.2267 1.1006 0.7376 0.0434 1.0000 Uiso R . . . . . .
H361 H 0.1965 0.8712 0.8085 0.0421 1.0000 Uiso R . . . . . .
H362 H 0.2954 0.9074 0.7975 0.0416 1.0000 Uiso R . . . . . .
H363 H 0.1940 0.9376 0.7827 0.0420 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01231(11) 0.00808(10) 0.01113(10) -0.00044(7) 0.00034(7) 0.00049(7)
N1 0.0134(6) 0.0126(6) 0.0139(6) 0.0005(5) 0.0004(5) 0.0006(5)
N2 0.0127(6) 0.0097(5) 0.0127(6) -0.0003(5) 0.0015(5) 0.0002(5)
N3 0.0134(6) 0.0113(6) 0.0123(6) -0.0003(5) 0.0010(5) -0.0012(5)
N4 0.0144(6) 0.0108(6) 0.0131(6) 0.0023(5) -0.0009(5) -0.0003(5)
N5 0.0166(6) 0.0087(6) 0.0127(6) -0.0007(5) -0.0007(5) 0.0001(5)
N6 0.0144(6) 0.0111(6) 0.0139(6) -0.0016(5) 0.0011(5) -0.0003(5)
O1 0.0337(7) 0.0137(6) 0.0275(7) -0.0070(5) -0.0011(6) 0.0090(5)
O2 0.0265(7) 0.0110(5) 0.0298(7) -0.0071(5) 0.0039(5) 0.0028(5)
C1 0.0179(8) 0.0126(7) 0.0196(8) 0.0020(6) -0.0016(6) 0.0021(6)
C2 0.0282(9) 0.0202(8) 0.0190(8) 0.0079(7) -0.0060(7) 0.0020(7)
C3 0.0338(10) 0.0263(9) 0.0129(8) 0.0031(7) -0.0042(7) 0.0014(8)
C4 0.0286(9) 0.0198(8) 0.0144(8) -0.0010(6) -0.0012(7) 0.0015(7)
C5 0.0154(7) 0.0139(7) 0.0141(7) -0.0007(6) 0.0001(6) 0.0007(6)
C6 0.0136(7) 0.0132(7) 0.0152(7) -0.0013(6) 0.0000(5) -0.0007(5)
C7 0.0207(8) 0.0150(7) 0.0169(8) -0.0045(6) 0.0011(6) 0.0023(6)
C8 0.0183(8) 0.0108(7) 0.0244(9) -0.0052(6) 0.0005(6) 0.0024(6)
C9 0.0195(8) 0.0101(7) 0.0217(8) -0.0004(6) -0.0021(6) 0.0017(6)
C10 0.0130(7) 0.0102(6) 0.0155(7) 0.0001(6) 0.0000(5) 0.0001(5)
C11 0.0133(7) 0.0117(7) 0.0170(8) 0.0001(6) 0.0013(6) -0.0012(5)
C12 0.0212(8) 0.0148(7) 0.0170(8) 0.0026(6) -0.0020(6) -0.0011(6)
C13 0.0221(8) 0.0219(8) 0.0157(8) 0.0044(7) -0.0014(6) -0.0019(7)
C14 0.0214(8) 0.0230(8) 0.0130(8) -0.0015(6) 0.0003(6) -0.0014(6)
C15 0.0163(8) 0.0167(7) 0.0155(8) -0.0022(6) 0.0016(6) -0.0006(6)
C16 0.0173(8) 0.0144(7) 0.0155(7) 0.0023(6) 0.0008(6) 0.0020(6)
C17 0.0143(8) 0.0206(8) 0.0221(8) 0.0034(7) -0.0002(6) 0.0020(6)
C18 0.0166(8) 0.0225(8) 0.0218(9) 0.0046(7) -0.0031(6) -0.0041(6)
C19 0.0208(8) 0.0142(7) 0.0176(8) 0.0026(6) -0.0037(6) -0.0025(6)
C20 0.0179(8) 0.0112(6) 0.0111(7) 0.0013(6) -0.0005(5) 0.0002(6)
C21 0.0163(7) 0.0098(6) 0.0116(7) -0.0001(5) -0.0002(5) -0.0007(5)
C22 0.0214(8) 0.0113(7) 0.0152(8) -0.0015(6) 0.0004(6) -0.0030(6)
C23 0.0248(8) 0.0101(7) 0.0150(8) -0.0021(6) 0.0004(6) 0.0010(6)
C24 0.0178(8) 0.0134(7) 0.0173(8) -0.0019(6) 0.0025(6) 0.0019(6)
C25 0.0161(7) 0.0108(6) 0.0129(7) -0.0007(5) -0.0004(5) 0.0006(5)
C26 0.0187(8) 0.0110(7) 0.0162(8) -0.0025(6) 0.0016(6) 0.0004(6)
C27 0.0173(8) 0.0193(8) 0.0242(9) -0.0045(7) 0.0021(6) 0.0005(6)
C28 0.0148(8) 0.0250(9) 0.0308(10) -0.0065(8) 0.0020(7) -0.0023(7)
C29 0.0184(8) 0.0187(8) 0.0283(9) -0.0062(7) 0.0021(6) -0.0059(7)
C30 0.0196(8) 0.0129(7) 0.0222(8) -0.0042(6) 0.0007(6) -0.0014(6)
C31 0.0344(11) 0.0256(9) 0.0301(11) -0.0133(8) -0.0003(8) 0.0083(8)
C32 0.0432(13) 0.0321(11) 0.0514(15) -0.0227(11) -0.0118(11) 0.0182(10)
C33 0.0266(9) 0.0159(8) 0.0311(10) -0.0078(7) -0.0004(7) 0.0071(7)
C34 0.0263(10) 0.0367(11) 0.0249(10) -0.0083(8) 0.0005(7) 0.0050(8)
N7 0.0349(9) 0.0325(9) 0.0284(9) -0.0052(8) 0.0071(7) -0.0062(7)
C35 0.0202(8) 0.0242(9) 0.0218(9) 0.0014(7) 0.0036(7) -0.0029(7)
C36 0.0265(10) 0.0343(10) 0.0206(9) -0.0058(8) 0.0009(7) 0.0008(8)
P1 0.0195(2) 0.01439(19) 0.0207(2) 0.00304(16) -0.00079(16) -0.00172(16)
F1 0.0248(5) 0.0253(5) 0.0247(6) 0.0040(5) 0.0007(4) -0.0086(4)
F2 0.0276(6) 0.0245(6) 0.0472(8) 0.0094(5) 0.0106(5) -0.0054(5)
F3 0.0318(6) 0.0239(5) 0.0258(6) 0.0072(5) -0.0065(5) 0.0012(5)
F4 0.0382(6) 0.0194(5) 0.0234(6) -0.0001(4) 0.0026(5) 0.0020(5)
F5 0.0255(6) 0.0238(6) 0.0322(6) 0.0032(5) -0.0096(5) 0.0019(4)
F6 0.0270(6) 0.0197(5) 0.0337(6) -0.0059(5) -0.0040(5) -0.0007(4)
P2 0.0255(2) 0.0237(2) 0.0216(2) -0.00804(19) 0.00061(18) 0.00201(18)
F7 0.0349(7) 0.0437(8) 0.0400(8) -0.0094(6) 0.0146(6) -0.0042(6)
F8 0.0309(7) 0.0789(11) 0.0379(8) -0.0227(8) 0.0060(6) 0.0116(7)
F9 0.0409(7) 0.0283(6) 0.0350(7) -0.0105(5) -0.0098(5) -0.0041(5)
F10 0.1015(14) 0.0306(7) 0.0396(8) 0.0005(6) -0.0056(8) 0.0231(8)
F11 0.0390(8) 0.0723(11) 0.0306(7) -0.0250(7) -0.0093(6) 0.0054(7)
F12 0.0522(8) 0.0219(6) 0.0414(8) -0.0052(5) 0.0070(6) -0.0102(5)
P3 0.0176(2) 0.0183(2) 0.0219(2) 0.00097(17) 0.00095(16) -0.00194(16)
F13 0.0245(6) 0.0568(9) 0.0300(7) -0.0075(6) -0.0071(5) -0.0071(6)
F14 0.0197(6) 0.0385(7) 0.0633(9) -0.0171(7) -0.0033(6) -0.0049(5)
F15 0.0406(9) 0.0354(8) 0.1166(16) -0.0377(9) -0.0094(9) 0.0056(7)
F16 0.1236(16) 0.0507(9) 0.0293(8) 0.0106(7) -0.0010(9) -0.0511(10)
F17 0.0381(8) 0.0774(12) 0.0677(11) -0.0493(9) -0.0201(7) 0.0292(8)
F18 0.0887(13) 0.0974(15) 0.0408(9) 0.0379(9) -0.0310(9) -0.0593(12)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.04157(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 1.9457(14) yes
Co1 . N2 . 1.8602(13) yes
Co1 . N3 . 1.9503(14) yes
Co1 . N4 . 1.9561(14) yes
Co1 . N5 . 1.8586(13) yes
Co1 . N6 . 1.9461(14) yes
N1 . C1 . 1.341(2) yes
N1 . C5 . 1.364(2) yes
N2 . C6 . 1.339(2) yes
N2 . C10 . 1.349(2) yes
N3 . C11 . 1.364(2) yes
N3 . C15 . 1.344(2) yes
N4 . C16 . 1.338(2) yes
N4 . C20 . 1.369(2) yes
N5 . C21 . 1.353(2) yes
N5 . C25 . 1.338(2) yes
N6 . C26 . 1.366(2) yes
N6 . C30 . 1.339(2) yes
O1 . C8 . 1.3392(19) yes
O1 . C31 . 1.447(2) yes
O2 . C23 . 1.3272(19) yes
O2 . C33 . 1.463(2) yes
C1 . C2 . 1.385(2) yes
C1 . H11 . 0.939 no
C2 . C3 . 1.383(3) yes
C2 . H21 . 0.915 no
C3 . C4 . 1.385(3) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.377(2) yes
C4 . H41 . 0.943 no
C5 . C6 . 1.467(2) yes
C6 . C7 . 1.381(2) yes
C7 . C8 . 1.400(2) yes
C7 . H71 . 0.928 no
C8 . C9 . 1.404(2) yes
C9 . C10 . 1.373(2) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.469(2) yes
C11 . C12 . 1.384(2) yes
C12 . C13 . 1.385(2) yes
C12 . H121 . 0.947 no
C13 . C14 . 1.386(2) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.382(2) yes
C14 . H141 . 0.926 no
C15 . H151 . 0.920 no
C16 . C17 . 1.394(2) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.384(3) yes
C17 . H171 . 0.912 no
C18 . C19 . 1.384(3) yes
C18 . H181 . 0.936 no
C19 . C20 . 1.386(2) yes
C19 . H191 . 0.959 no
C20 . C21 . 1.474(2) yes
C21 . C22 . 1.374(2) yes
C22 . C23 . 1.408(2) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.404(2) yes
C24 . C25 . 1.386(2) yes
C24 . H241 . 0.942 no
C25 . C26 . 1.475(2) yes
C26 . C27 . 1.383(2) yes
C27 . C28 . 1.392(3) yes
C27 . H271 . 0.942 no
C28 . C29 . 1.384(3) yes
C28 . H281 . 0.946 no
C29 . C30 . 1.389(2) yes
C29 . H291 . 0.917 no
C30 . H301 . 0.912 no
C31 . C32 . 1.497(3) yes
C31 . H311 . 0.992 no
C31 . H312 . 0.970 no
C32 . H321 . 0.983 no
C32 . H322 . 0.971 no
C32 . H323 . 0.983 no
C33 . C34 . 1.495(3) yes
C33 . H331 . 0.957 no
C33 . H332 . 0.964 no
C34 . H341 . 0.940 no
C34 . H342 . 0.956 no
C34 . H343 . 0.957 no
N7 . C35 . 1.133(3) yes
C35 . C36 . 1.451(3) yes
C36 . H361 . 0.956 no
C36 . H362 . 0.957 no
C36 . H363 . 0.927 no
P1 . F1 . 1.6036(11) yes
P1 . F2 . 1.6016(12) yes
P1 . F3 . 1.6035(12) yes
P1 . F4 . 1.5910(12) yes
P1 . F5 . 1.6124(12) yes
P1 . F6 . 1.6108(12) yes
P2 . F7 . 1.5955(13) yes
P2 . F8 . 1.5971(14) yes
P2 . F9 . 1.6006(13) yes
P2 . F10 . 1.5922(15) yes
P2 . F11 . 1.6078(14) yes
P2 . F12 . 1.5978(14) yes
P3 . F13 . 1.6023(12) yes
P3 . F14 . 1.5964(12) yes
P3 . F15 . 1.5908(15) yes
P3 . F16 . 1.5730(15) yes
P3 . F17 . 1.5841(14) yes
P3 . F18 . 1.5791(15) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 82.24(6) yes
N1 . Co1 . N3 . 164.21(6) yes
N2 . Co1 . N3 . 81.97(6) yes
N1 . Co1 . N4 . 91.25(6) yes
N2 . Co1 . N4 . 97.44(6) yes
N3 . Co1 . N4 . 91.15(6) yes
N1 . Co1 . N5 . 98.43(6) yes
N2 . Co1 . N5 . 179.26(6) yes
N3 . Co1 . N5 . 97.36(6) yes
N4 . Co1 . N5 . 82.24(6) yes
N1 . Co1 . N6 . 89.02(6) yes
N2 . Co1 . N6 . 98.28(6) yes
N3 . Co1 . N6 . 92.90(6) yes
N4 . Co1 . N6 . 164.17(6) yes
N5 . Co1 . N6 . 82.07(6) yes
Co1 . N1 . C1 . 127.08(12) yes
Co1 . N1 . C5 . 113.67(11) yes
C1 . N1 . C5 . 119.17(15) yes
Co1 . N2 . C6 . 118.87(11) yes
Co1 . N2 . C10 . 119.20(11) yes
C6 . N2 . C10 . 121.85(14) yes
Co1 . N3 . C11 . 114.13(11) yes
Co1 . N3 . C15 . 127.15(11) yes
C11 . N3 . C15 . 118.71(14) yes
Co1 . N4 . C16 . 127.10(11) yes
Co1 . N4 . C20 . 113.81(11) yes
C16 . N4 . C20 . 119.08(14) yes
Co1 . N5 . C21 . 119.02(11) yes
Co1 . N5 . C25 . 119.27(11) yes
C21 . N5 . C25 . 121.69(14) yes
Co1 . N6 . C26 . 114.10(11) yes
Co1 . N6 . C30 . 127.02(12) yes
C26 . N6 . C30 . 118.80(14) yes
C8 . O1 . C31 . 117.65(15) yes
C23 . O2 . C33 . 119.10(14) yes
N1 . C1 . C2 . 121.40(16) yes
N1 . C1 . H11 . 118.5 no
C2 . C1 . H11 . 120.1 no
C1 . C2 . C3 . 119.43(16) yes
C1 . C2 . H21 . 119.2 no
C3 . C2 . H21 . 121.4 no
C2 . C3 . C4 . 119.34(17) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 118.90(17) yes
C3 . C4 . H41 . 121.3 no
C5 . C4 . H41 . 119.8 no
C4 . C5 . N1 . 121.73(15) yes
C4 . C5 . C6 . 124.74(15) yes
N1 . C5 . C6 . 113.52(14) yes
C5 . C6 . N2 . 111.49(14) yes
C5 . C6 . C7 . 127.38(15) yes
N2 . C6 . C7 . 121.13(15) yes
C6 . C7 . C8 . 117.74(16) yes
C6 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 123.4 no
C7 . C8 . O1 . 124.24(16) yes
C7 . C8 . C9 . 120.38(15) yes
O1 . C8 . C9 . 115.38(16) yes
C8 . C9 . C10 . 118.41(15) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 121.5 no
C9 . C10 . N2 . 120.47(15) yes
C9 . C10 . C11 . 128.37(15) yes
N2 . C10 . C11 . 111.15(13) yes
C10 . C11 . N3 . 113.49(14) yes
C10 . C11 . C12 . 124.66(15) yes
N3 . C11 . C12 . 121.85(15) yes
C11 . C12 . C13 . 118.92(16) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 119.17(16) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 119.38(16) yes
C13 . C14 . H141 . 122.7 no
C15 . C14 . H141 . 118.0 no
C14 . C15 . N3 . 121.96(16) yes
C14 . C15 . H151 . 119.1 no
N3 . C15 . H151 . 119.0 no
N4 . C16 . C17 . 121.82(15) yes
N4 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 118.7 no
C16 . C17 . C18 . 119.03(16) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 122.2 no
C17 . C18 . C19 . 119.52(16) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 121.3 no
C18 . C19 . C20 . 119.00(16) yes
C18 . C19 . H191 . 121.5 no
C20 . C19 . H191 . 119.5 no
C19 . C20 . N4 . 121.44(15) yes
C19 . C20 . C21 . 125.16(15) yes
N4 . C20 . C21 . 113.36(14) yes
C20 . C21 . N5 . 111.36(13) yes
C20 . C21 . C22 . 128.06(15) yes
N5 . C21 . C22 . 120.52(15) yes
C21 . C22 . C23 . 118.62(15) yes
C21 . C22 . H221 . 120.7 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . O2 . 115.21(15) yes
C22 . C23 . C24 . 120.12(15) yes
O2 . C23 . C24 . 124.66(16) yes
C23 . C24 . C25 . 117.68(15) yes
C23 . C24 . H241 . 122.1 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . N5 . 121.36(15) yes
C24 . C25 . C26 . 127.21(15) yes
N5 . C25 . C26 . 111.42(13) yes
C25 . C26 . N6 . 112.97(14) yes
C25 . C26 . C27 . 125.14(15) yes
N6 . C26 . C27 . 121.89(15) yes
C26 . C27 . C28 . 118.88(16) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 121.6 no
C27 . C28 . C29 . 119.08(17) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 120.8 no
C28 . C29 . C30 . 119.37(16) yes
C28 . C29 . H291 . 121.8 no
C30 . C29 . H291 . 118.8 no
C29 . C30 . N6 . 121.97(16) yes
C29 . C30 . H301 . 119.4 no
N6 . C30 . H301 . 118.6 no
O1 . C31 . C32 . 106.24(18) yes
O1 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 111.7 no
O1 . C31 . H312 . 108.5 no
C32 . C31 . H312 . 111.3 no
H311 . C31 . H312 . 110.4 no
C31 . C32 . H321 . 111.6 no
C31 . C32 . H322 . 112.3 no
H321 . C32 . H322 . 107.0 no
C31 . C32 . H323 . 110.5 no
H321 . C32 . H323 . 107.7 no
H322 . C32 . H323 . 107.6 no
O2 . C33 . C34 . 110.45(16) yes
O2 . C33 . H331 . 104.9 no
C34 . C33 . H331 . 109.7 no
O2 . C33 . H332 . 111.1 no
C34 . C33 . H332 . 111.3 no
H331 . C33 . H332 . 109.2 no
C33 . C34 . H341 . 110.8 no
C33 . C34 . H342 . 111.8 no
H341 . C34 . H342 . 109.2 no
C33 . C34 . H343 . 112.4 no
H341 . C34 . H343 . 105.2 no
H342 . C34 . H343 . 107.2 no
N7 . C35 . C36 . 179.1(2) yes
C35 . C36 . H361 . 109.4 no
C35 . C36 . H362 . 108.2 no
H361 . C36 . H362 . 108.3 no
C35 . C36 . H363 . 108.2 no
H361 . C36 . H363 . 111.2 no
H362 . C36 . H363 . 111.5 no
F1 . P1 . F2 . 179.19(7) yes
F1 . P1 . F3 . 90.32(6) yes
F2 . P1 . F3 . 90.17(7) yes
F1 . P1 . F4 . 90.20(6) yes
F2 . P1 . F4 . 90.44(7) yes
F3 . P1 . F4 . 90.25(6) yes
F1 . P1 . F5 . 89.51(6) yes
F2 . P1 . F5 . 89.99(7) yes
F3 . P1 . F5 . 179.38(7) yes
F4 . P1 . F5 . 90.34(6) yes
F1 . P1 . F6 . 89.73(6) yes
F2 . P1 . F6 . 89.63(7) yes
F3 . P1 . F6 . 89.64(6) yes
F4 . P1 . F6 . 179.87(7) yes
F5 . P1 . F6 . 89.76(6) yes
F7 . P2 . F8 . 179.56(9) yes
F7 . P2 . F9 . 90.31(8) yes
F8 . P2 . F9 . 89.61(8) yes
F7 . P2 . F10 . 90.44(9) yes
F8 . P2 . F10 . 89.99(9) yes
F9 . P2 . F10 . 89.91(8) yes
F7 . P2 . F11 . 89.95(8) yes
F8 . P2 . F11 . 90.12(8) yes
F9 . P2 . F11 . 178.81(9) yes
F10 . P2 . F11 . 91.24(9) yes
F7 . P2 . F12 . 89.75(8) yes
F8 . P2 . F12 . 89.81(8) yes
F9 . P2 . F12 . 89.33(7) yes
F10 . P2 . F12 . 179.22(8) yes
F11 . P2 . F12 . 89.52(8) yes
F13 . P3 . F14 . 179.59(8) yes
F13 . P3 . F15 . 88.73(8) yes
F14 . P3 . F15 . 90.87(8) yes
F13 . P3 . F16 . 89.99(9) yes
F14 . P3 . F16 . 89.91(9) yes
F15 . P3 . F16 . 89.65(11) yes
F13 . P3 . F17 . 91.27(8) yes
F14 . P3 . F17 . 89.13(8) yes
F15 . P3 . F17 . 179.99(11) yes
F16 . P3 . F17 . 90.34(11) yes
F13 . P3 . F18 . 89.40(8) yes
F14 . P3 . F18 . 90.68(9) yes
F15 . P3 . F18 . 89.09(12) yes
F16 . P3 . F18 . 178.62(11) yes
F17 . P3 . F18 . 90.92(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C33 . H331 . N7 3_555 160 0.96 2.50 3.412(3) yes