# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_alr08jun2018a_0m
_database_code_depnum_ccdc_archive 'CCDC 1851789'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State Universiyt Center for Crystallographic Research
United States of America
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 Co N6, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C35 H34 Co F12 N8 P2'
_chemical_formula_weight         915.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7549(9)
_cell_length_b                   13.0349(9)
_cell_length_c                   15.3610(11)
_cell_angle_alpha                92.2250(10)
_cell_angle_beta                 113.5740(10)
_cell_angle_gamma                117.8520(10)
_cell_volume                     1987.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0637 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.9214. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.154
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.410
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4850
_reflns_number_total             7309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 (BRUKER, V2012.10-0, 2012)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom(s) on the non-carbon atom(s) 
which was found by difference Fourier methods and refined isotropically.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4S-N2S
 1.137 with sigma of 0.01
 C4S-C3S
 1.456 with sigma of 0.01
 C3S-N2S
 2.593 with sigma of 0.02
 C2S-N1S
 1.137 with sigma of 0.01
 C2S-C1S
 1.456 with sigma of 0.01
 C1S-N1S
 2.593 with sigma of 0.02
 C6S-N3S
 1.137 with sigma of 0.01
 C6S-C5S
 1.456 with sigma of 0.01
 C5S-N3S
 2.593 with sigma of 0.02
 C10S-N5S
 1.137 with sigma of 0.01
 C10S-C9S
 1.456 with sigma of 0.01
 C9S-N5S
 2.593 with sigma of 0.02
 C8S-N4S
 1.137 with sigma of 0.01
 C8S-C7S
 1.456 with sigma of 0.01
 C7S-N4S
 2.593 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2S \\sim C3S \\sim C4S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N1S \\sim C1S \\sim C2S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N3S \\sim C5S \\sim C6S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N5S \\sim C9S \\sim C10S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N4S \\sim C7S \\sim C8S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C7S \\sim C8S \\sim C5S \\sim C6S \\sim C9S \\sim C10S: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uiso(C5S) = Uiso(C9S)
Uiso(N5S) = Uiso(N3S)
Uiso(C8S) = Uiso(C10S)
4. Rigid body (RIGU) restrains
 N2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3S, C5S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5S, C9S, C10S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4S, C7S, C8S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N4S(0.33333) C7S(0.33333) H7SA(0.33333) H7SB(0.33333)
 H7SC(0.33333) C8S(0.33333) N3S(0.33333) C5S(0.33333) H5SA(0.33333)
 H5SB(0.33333) H5SC(0.33333) C6S(0.33333) N2S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 H3SC(0.5) C4S(0.5) N1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5)
 N5S(0.33333) C9S(0.33333) H9SA(0.33333) H9SB(0.33333) H9SC(0.33333)
 C10S(0.33333)
6.a Free rotating group:
 N4S(C7S,C8S), N3S(C5S,C6S), N5S(C9S,C10S)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C7S(H7SA,H7SB,
 H7SC), C5S(H5SA,H5SB,H5SC), C3S(H3SA,H3SB,H3SC), C1S(H1SA,H1SB,H1SC), C9S(H9SA,
 H9SB,H9SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.33280(5) 0.68780(5) 0.28506(4) 0.0333(2) Uani 1 1 d . . . . .
N1 N 0.5088(3) 0.8164(3) 0.2834(2) 0.0334(8) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.7880(3) 0.2176(2) 0.0345(8) Uani 1 1 d . . . . .
N3 N 0.4252(3) 0.7829(3) 0.4364(2) 0.0363(8) Uani 1 1 d . . . . .
N4 N 0.4355(3) 0.5982(3) 0.3493(2) 0.0341(8) Uani 1 1 d . . . . .
N5 N 0.2536(3) 0.6051(3) 0.1337(2) 0.0369(8) Uani 1 1 d . . . . .
N6 N 0.1576(4) 0.5575(3) 0.2919(3) 0.0400(8) Uani 1 1 d . . . . .
C1 C 0.6300(4) 0.8595(4) 0.3642(3) 0.0343(9) Uani 1 1 d . . . . .
C2 C 0.7470(5) 0.9543(4) 0.3693(3) 0.0448(11) Uani 1 1 d . . . . .
H2 H 0.831740 0.984276 0.425847 0.054 Uiso 1 1 calc R . . . .
C3 C 0.7379(5) 1.0030(5) 0.2922(4) 0.0539(13) Uani 1 1 d . . . . .
H3 H 0.816756 1.068642 0.295099 0.065 Uiso 1 1 calc R . . . .
C4 C 0.6164(5) 0.9585(4) 0.2104(4) 0.0488(12) Uani 1 1 d . . . . .
H4 H 0.611149 0.992038 0.156053 0.059 Uiso 1 1 calc R . . . .
C5 C 0.5005(4) 0.8640(4) 0.2066(3) 0.0378(10) Uani 1 1 d . . . . .
C6 C 0.6335(4) 0.8012(4) 0.4500(3) 0.0352(9) Uani 1 1 d . . . . .
C7 C 0.7813(4) 0.8578(4) 0.5293(3) 0.0412(10) Uani 1 1 d . . . . .
H7A H 0.831736 0.847097 0.499353 0.062 Uiso 1 1 calc GR . . . .
H7B H 0.785037 0.818125 0.582428 0.062 Uiso 1 1 calc GR . . . .
H7C H 0.821211 0.944236 0.556590 0.062 Uiso 1 1 calc GR . . . .
C8 C 0.5565(4) 0.8251(4) 0.4960(3) 0.0331(9) Uani 1 1 d . . . . .
C9 C 0.6163(5) 0.8828(4) 0.5953(3) 0.0445(11) Uani 1 1 d . . . . .
H9 H 0.708545 0.911339 0.637037 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5423(5) 0.8989(5) 0.6338(3) 0.0533(13) Uani 1 1 d . . . . .
H10 H 0.583011 0.938900 0.701777 0.064 Uiso 1 1 calc R . . . .
C11 C 0.4080(5) 0.8560(5) 0.5720(3) 0.0560(13) Uani 1 1 d . . . . .
H11 H 0.354445 0.865912 0.596056 0.067 Uiso 1 1 calc R . . . .
C12 C 0.3553(5) 0.7991(4) 0.4757(3) 0.0460(11) Uani 1 1 d . . . . .
H12 H 0.262723 0.768816 0.433371 0.055 Uiso 1 1 calc R . . . .
C13 C 0.5678(4) 0.6628(4) 0.4136(3) 0.0346(9) Uani 1 1 d . . . . .
C14 C 0.6398(5) 0.6081(4) 0.4478(3) 0.0413(10) Uani 1 1 d . . . . .
H14 H 0.733615 0.655671 0.492316 0.050 Uiso 1 1 calc R . . . .
C15 C 0.5760(5) 0.4838(4) 0.4177(3) 0.0466(11) Uani 1 1 d . . . . .
H15 H 0.625321 0.445355 0.440722 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4387(5) 0.4159(4) 0.3533(3) 0.0461(11) Uani 1 1 d . . . . .
H16 H 0.391331 0.330238 0.332299 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3738(4) 0.4773(4) 0.3209(3) 0.0404(10) Uani 1 1 d . . . . .
H17 H 0.280167 0.431673 0.275846 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3614(4) 0.8123(4) 0.1166(3) 0.0395(10) Uani 1 1 d . . . . .
C19 C 0.3773(5) 0.8724(4) 0.0346(3) 0.0478(11) Uani 1 1 d . . . . .
H19A H 0.420283 0.959877 0.059556 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.288405 0.839706 -0.022523 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.433170 0.855998 0.014713 0.072 Uiso 1 1 calc GR . . . .
C20 C 0.2714(4) 0.8365(4) 0.1470(3) 0.0359(10) Uani 1 1 d . . . . .
C21 C 0.2148(4) 0.9009(4) 0.1022(3) 0.0413(10) Uani 1 1 d . . . . .
H21 H 0.233882 0.935052 0.052945 0.050 Uiso 1 1 calc R . . . .
C22 C 0.1304(5) 0.9155(4) 0.1293(3) 0.0476(12) Uani 1 1 d . . . . .
H22 H 0.092494 0.960808 0.099561 0.057 Uiso 1 1 calc R . . . .
C23 C 0.1014(4) 0.8640(4) 0.1995(3) 0.0424(11) Uani 1 1 d . . . . .
H23 H 0.042362 0.871249 0.218478 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1615(4) 0.8016(4) 0.2409(3) 0.0385(10) Uani 1 1 d . . . . .
H24 H 0.142113 0.765756 0.289485 0.046 Uiso 1 1 calc R . . . .
C25 C 0.2874(5) 0.6741(4) 0.0744(3) 0.0422(10) Uani 1 1 d . . . . .
C26 C 0.2487(6) 0.6205(5) -0.0215(4) 0.0603(14) Uani 1 1 d . . . . .
H26 H 0.277026 0.669374 -0.061375 0.072 Uiso 1 1 calc R . . . .
C27 C 0.1680(6) 0.4949(5) -0.0600(4) 0.0697(16) Uani 1 1 d . . . . .
H27 H 0.140061 0.457545 -0.125968 0.084 Uiso 1 1 calc R . . . .
C28 C 0.1302(6) 0.4268(5) -0.0003(4) 0.0587(14) Uani 1 1 d . . . . .
H28 H 0.074883 0.341234 -0.023956 0.070 Uiso 1 1 calc R . . . .
C29 C 0.1743(5) 0.4856(4) 0.0943(3) 0.0478(11) Uani 1 1 d . . . . .
H29 H 0.146436 0.437878 0.134926 0.057 Uiso 1 1 calc R . . . .
C30 C 0.0742(5) 0.4902(4) 0.3065(3) 0.0459(11) Uani 1 1 d . . . . .
C31 C -0.0350(6) 0.4038(5) 0.3232(5) 0.0690(16) Uani 1 1 d . . . . .
H31A H -0.102343 0.335902 0.263351 0.103 Uiso 1 1 calc GR . . . .
H31B H -0.076812 0.443232 0.339067 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.000729 0.373850 0.378365 0.103 Uiso 1 1 calc GR . . . .
P1 P 0.96501(14) 0.70292(12) 0.41350(10) 0.0517(4) Uani 1 1 d . . . . .
F7 F 0.9377(3) 0.6427(3) 0.3080(2) 0.0779(10) Uani 1 1 d . . . . .
F8 F 0.8508(3) 0.5776(3) 0.4113(2) 0.0753(9) Uani 1 1 d . . . . .
F9 F 0.8597(3) 0.7411(3) 0.3630(2) 0.0810(10) Uani 1 1 d . . . . .
F10 F 0.9940(3) 0.7620(3) 0.5191(2) 0.0643(8) Uani 1 1 d . . . . .
F11 F 1.0837(3) 0.8271(3) 0.4169(2) 0.0696(9) Uani 1 1 d . . . . .
F12 F 1.0719(3) 0.6640(3) 0.4649(3) 0.0770(9) Uani 1 1 d . . . . .
P2 P 0.00760(12) 0.13854(11) 0.18429(9) 0.0444(3) Uani 1 1 d . . . . .
F1 F -0.1396(3) 0.1129(3) 0.1503(2) 0.0745(9) Uani 1 1 d . . . . .
F2 F -0.0192(3) 0.0375(3) 0.2400(2) 0.0687(8) Uani 1 1 d . . . . .
F3 F -0.0492(3) 0.0413(3) 0.0861(2) 0.0695(8) Uani 1 1 d . . . . .
F4 F 0.1551(3) 0.1628(3) 0.2189(2) 0.0754(9) Uani 1 1 d . . . . .
F5 F 0.0338(4) 0.2391(3) 0.1273(2) 0.0865(11) Uani 1 1 d . . . . .
F6 F 0.0652(4) 0.2366(3) 0.2817(2) 0.0785(10) Uani 1 1 d . . . . .
N4S N 0.5334(19) 0.5375(15) 0.9913(15) 0.117(7) Uiso 0.3333 1 d D U P A -2
C7S C 0.536(4) 0.576(3) 1.1593(18) 0.155(5) Uiso 0.3333 1 d DG U P A -2
H7SA H 0.444549 0.527323 1.150209 0.232 Uiso 0.3333 1 calc GR . P A -2
H7SB H 0.570053 0.662161 1.183276 0.232 Uiso 0.3333 1 calc GR . P A -2
H7SC H 0.594749 0.554695 1.207728 0.232 Uiso 0.3333 1 calc GR . P A -2
C8S C 0.5355(18) 0.5545(14) 1.0653(14) 0.159(5) Uiso 0.3333 1 d DG U P A -2
N3S N 0.571(4) 0.613(3) 1.145(3) 0.200(10) Uiso 0.3333 1 d D U P B -3
C5S C 0.712(3) 0.764(3) 1.074(2) 0.159(5) Uiso 0.3333 1 d DG U P B -3
H5SA H 0.677368 0.817247 1.053015 0.239 Uiso 0.3333 1 calc GR . P B -3
H5SB H 0.704681 0.719566 1.017075 0.239 Uiso 0.3333 1 calc GR . P B -3
H5SC H 0.806554 0.813429 1.124801 0.239 Uiso 0.3333 1 calc GR . P B -3
C6S C 0.634(2) 0.680(2) 1.1145(17) 0.159(5) Uiso 0.3333 1 d DG U P B -3
N2S N 0.5073(16) 0.7915(15) 0.8744(12) 0.134(5) Uiso 0.5 1 d D U P C -2
C3S C 0.7135(14) 0.7726(13) 0.9418(11) 0.098(4) Uiso 0.5 1 d D U P C -2
H3SA H 0.695617 0.691714 0.920307 0.146 Uiso 0.5 1 calc GR . P C -2
H3SB H 0.740610 0.792456 1.012511 0.146 Uiso 0.5 1 calc GR . P C -2
H3SC H 0.786027 0.831857 0.930098 0.146 Uiso 0.5 1 calc GR . P C -2
C4S C 0.5914(18) 0.775(2) 0.8857(15) 0.153(7) Uiso 0.5 1 d D U P C -2
N1S N 0.4122(16) 0.7921(14) 0.8214(11) 0.124(5) Uiso 0.5 1 d D U P D -1
C1S C 0.388(3) 0.5868(19) 0.809(2) 0.219(11) Uiso 0.5 1 d D U P D -1
H1SA H 0.328658 0.526766 0.743985 0.329 Uiso 0.5 1 calc GR . P D -1
H1SB H 0.351464 0.558615 0.854182 0.329 Uiso 0.5 1 calc GR . P D -1
H1SC H 0.477820 0.597932 0.835193 0.329 Uiso 0.5 1 calc GR . P D -1
C2S C 0.399(2) 0.7027(16) 0.7985(14) 0.130(6) Uiso 0.5 1 d D U P D -1
N5S N 0.587(3) 0.759(3) 0.974(2) 0.200(10) Uiso 0.3333 1 d D U P E -1
C9S C 0.641(4) 0.693(3) 1.135(3) 0.159(5) Uiso 0.3333 1 d DG U P E -1
H9SA H 0.650030 0.748675 1.186092 0.239 Uiso 0.3333 1 calc GR . P E -1
H9SB H 0.726116 0.695275 1.157765 0.239 Uiso 0.3333 1 calc GR . P E -1
H9SC H 0.568698 0.610829 1.123122 0.239 Uiso 0.3333 1 calc GR . P E -1
C10S C 0.610(2) 0.7292(18) 1.044(2) 0.159(5) Uiso 0.3333 1 d DG U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.094(3) . ?
Co1 N2 2.137(3) . ?
Co1 N3 2.133(3) . ?
Co1 N4 2.130(3) . ?
Co1 N5 2.121(3) . ?
Co1 N6 2.132(4) . ?
N1 C1 1.358(5) . ?
N1 C5 1.343(5) . ?
N2 C20 1.354(5) . ?
N2 C24 1.334(5) . ?
N3 C8 1.349(5) . ?
N3 C12 1.343(5) . ?
N4 C13 1.344(5) . ?
N4 C17 1.344(5) . ?
N5 C25 1.356(5) . ?
N5 C29 1.335(5) . ?
N6 C30 1.134(5) . ?
C1 C2 1.391(6) . ?
C1 C6 1.542(5) . ?
C2 C3 1.356(6) . ?
C3 C4 1.365(7) . ?
C4 C5 1.390(6) . ?
C5 C18 1.537(6) . ?
C6 C7 1.542(6) . ?
C6 C8 1.543(5) . ?
C6 C13 1.551(6) . ?
C8 C9 1.385(5) . ?
C9 C10 1.382(6) . ?
C10 C11 1.382(7) . ?
C11 C12 1.357(6) . ?
C13 C14 1.374(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.376(6) . ?
C18 C19 1.541(6) . ?
C18 C20 1.547(6) . ?
C18 C25 1.544(6) . ?
C20 C21 1.383(6) . ?
C21 C22 1.383(6) . ?
C22 C23 1.375(6) . ?
C23 C24 1.373(6) . ?
C25 C26 1.386(6) . ?
C26 C27 1.398(7) . ?
C27 C28 1.370(7) . ?
C28 C29 1.369(6) . ?
C30 C31 1.455(7) . ?
P1 F7 1.599(3) . ?
P1 F8 1.589(3) . ?
P1 F9 1.574(3) . ?
P1 F10 1.587(3) . ?
P1 F11 1.599(3) . ?
P1 F12 1.598(3) . ?
P2 F1 1.589(3) . ?
P2 F2 1.577(3) . ?
P2 F3 1.589(3) . ?
P2 F4 1.597(3) . ?
P2 F5 1.584(3) . ?
P2 F6 1.583(3) . ?
N4S C8S 1.1375 . ?
C7S C8S 1.4556 . ?
N3S C6S 1.1373 . ?
C5S C6S 1.4562 . ?
N2S C4S 1.136(9) . ?
C3S C4S 1.466(9) . ?
N1S C2S 1.114(9) . ?
C1S C2S 1.475(9) . ?
N5S C10S 1.1373 . ?
C9S C10S 1.4557 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 87.42(13) . . ?
N1 Co1 N3 87.23(13) . . ?
N1 Co1 N4 87.19(13) . . ?
N1 Co1 N5 88.26(13) . . ?
N1 Co1 N6 178.07(13) . . ?
N3 Co1 N2 99.08(12) . . ?
N4 Co1 N2 174.49(13) . . ?
N4 Co1 N3 81.79(12) . . ?
N4 Co1 N6 91.55(13) . . ?
N5 Co1 N2 79.82(13) . . ?
N5 Co1 N3 175.40(13) . . ?
N5 Co1 N4 98.89(13) . . ?
N5 Co1 N6 93.38(13) . . ?
N6 Co1 N2 93.87(13) . . ?
N6 Co1 N3 91.14(13) . . ?
C1 N1 Co1 119.5(3) . . ?
C5 N1 Co1 119.8(3) . . ?
C5 N1 C1 120.3(4) . . ?
C20 N2 Co1 119.8(3) . . ?
C24 N2 Co1 121.8(3) . . ?
C24 N2 C20 118.3(3) . . ?
C8 N3 Co1 119.8(3) . . ?
C12 N3 Co1 121.9(3) . . ?
C12 N3 C8 118.3(4) . . ?
C13 N4 Co1 120.1(3) . . ?
C13 N4 C17 118.2(3) . . ?
C17 N4 Co1 121.5(3) . . ?
C25 N5 Co1 119.8(3) . . ?
C29 N5 Co1 122.3(3) . . ?
C29 N5 C25 117.9(4) . . ?
C30 N6 Co1 172.1(4) . . ?
N1 C1 C2 120.7(4) . . ?
N1 C1 C6 118.1(3) . . ?
C2 C1 C6 121.2(4) . . ?
C3 C2 C1 118.8(4) . . ?
C2 C3 C4 120.6(4) . . ?
C3 C4 C5 119.9(4) . . ?
N1 C5 C4 119.8(4) . . ?
N1 C5 C18 118.6(4) . . ?
C4 C5 C18 121.6(4) . . ?
C1 C6 C8 109.8(3) . . ?
C1 C6 C13 111.2(3) . . ?
C7 C6 C1 108.8(3) . . ?
C7 C6 C8 109.3(3) . . ?
C7 C6 C13 109.1(3) . . ?
C8 C6 C13 108.6(3) . . ?
N3 C8 C6 117.4(3) . . ?
N3 C8 C9 120.3(4) . . ?
C9 C8 C6 122.3(4) . . ?
C10 C9 C8 120.2(4) . . ?
C11 C10 C9 119.0(4) . . ?
C12 C11 C10 117.8(4) . . ?
N3 C12 C11 124.3(4) . . ?
N4 C13 C6 116.8(3) . . ?
N4 C13 C14 121.4(4) . . ?
C14 C13 C6 121.8(4) . . ?
C13 C14 C15 120.0(4) . . ?
C14 C15 C16 119.0(4) . . ?
C17 C16 C15 117.6(4) . . ?
N4 C17 C16 123.7(4) . . ?
C5 C18 C19 109.6(4) . . ?
C5 C18 C20 109.8(3) . . ?
C5 C18 C25 112.3(3) . . ?
C19 C18 C20 109.5(3) . . ?
C19 C18 C25 108.7(3) . . ?
C25 C18 C20 106.9(3) . . ?
N2 C20 C18 117.2(3) . . ?
N2 C20 C21 120.5(4) . . ?
C21 C20 C18 122.2(4) . . ?
C22 C21 C20 119.8(4) . . ?
C23 C22 C21 119.7(4) . . ?
C24 C23 C22 117.2(4) . . ?
N2 C24 C23 124.4(4) . . ?
N5 C25 C18 117.0(4) . . ?
N5 C25 C26 120.4(4) . . ?
C26 C25 C18 122.5(4) . . ?
C25 C26 C27 120.3(4) . . ?
C28 C27 C26 118.5(5) . . ?
C29 C28 C27 118.1(5) . . ?
N5 C29 C28 124.7(4) . . ?
N6 C30 C31 178.7(6) . . ?
F8 P1 F7 90.19(17) . . ?
F8 P1 F11 177.82(19) . . ?
F8 P1 F12 89.12(18) . . ?
F9 P1 F7 91.09(19) . . ?
F9 P1 F8 90.79(19) . . ?
F9 P1 F10 89.90(17) . . ?
F9 P1 F11 91.35(19) . . ?
F9 P1 F12 179.9(2) . . ?
F10 P1 F7 179.01(19) . . ?
F10 P1 F8 89.79(17) . . ?
F10 P1 F11 90.60(16) . . ?
F10 P1 F12 90.05(18) . . ?
F11 P1 F7 89.39(16) . . ?
F12 P1 F7 88.96(19) . . ?
F12 P1 F11 88.74(17) . . ?
F1 P2 F4 179.28(19) . . ?
F2 P2 F1 90.44(17) . . ?
F2 P2 F3 90.32(18) . . ?
F2 P2 F4 88.86(17) . . ?
F2 P2 F5 179.42(18) . . ?
F2 P2 F6 90.23(18) . . ?
F3 P2 F1 89.60(18) . . ?
F3 P2 F4 90.26(16) . . ?
F5 P2 F1 89.52(19) . . ?
F5 P2 F3 89.11(18) . . ?
F5 P2 F4 91.2(2) . . ?
F6 P2 F1 90.69(18) . . ?
F6 P2 F3 179.4(2) . . ?
F6 P2 F4 89.46(18) . . ?
F6 P2 F5 90.35(18) . . ?
N4S C8S C7S 179.11(10) . . ?
N3S C6S C5S 179.1(3) . . ?
N2S C4S C3S 157(2) . . ?
N1S C2S C1S 157(2) . . ?
N5S C10S C9S 179.09(16) . . ?

_contact_Crystallographer_email  xraystaples@crystalspec.com
_contact_Crystallographer_name   'Richard Staples'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_alr08aug2018
_database_code_depnum_ccdc_archive 'CCDC 1864598'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State Universiyt Center for Crystallographic Research
United States of America
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 Co N6, 3(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C39 H40 Co F18 N10 P3'
_chemical_formula_weight         1142.65
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H40CoF18N10P3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.7232(5)
_cell_length_b                   14.8535(4)
_cell_length_c                   21.3473(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4668.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3420
_cell_measurement_theta_min      1.6490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.16a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.156
_exptl_special_details           
;
Data was collected using a BRUKER CCD (charge coupled device) based
diffractometer equipped with an Oxford low-temperature apparatus operating at
173 K.  A suitable crystal was chosen and mounted on a nylon loop using 
Paratone oil.  Data  were measured using omega and phi scans of 1.0° per frame 
for 30 s. The total number of images were based on 
results from the program COSMO where redundancy was expected to be 4 and 
completeness to 0.83Å to 100%. Cell parameters were
retrieved using APEX II software and refined using SAINT on all observed
reflections.Data reduction was performed using the SAINT software which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37433
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.670
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.75 145.75   0.50   10.09    --  -28.00  73.76 -25.75  399
  2  ω    -53.75 145.75   0.50   10.09    --  -28.00  73.76  94.25  399
  3  ω    -53.75 145.75   0.50   10.09    --  -28.00  73.76-145.75  399
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0459418000
_diffrn_orient_matrix_UB_12      0.0140157000
_diffrn_orient_matrix_UB_13      0.0026037000
_diffrn_orient_matrix_UB_21      0.0012245000
_diffrn_orient_matrix_UB_22      0.0160389000
_diffrn_orient_matrix_UB_23      -0.0312853000
_diffrn_orient_matrix_UB_31      -0.0145547000
_diffrn_orient_matrix_UB_32      -0.0426936000
_diffrn_orient_matrix_UB_33      -0.0109039000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7364
_reflns_number_total             8540
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.16a (Rigaku OD, 2018)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16a (Rigaku OD, 2018)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1374P)²+8.8139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2249
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom(s) on the non-carbon atom(s) 
which was found by difference Fourier methods and refined isotropically.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(4)
 0.48(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C1S(H1SA,H1SB,
 H1SC), C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC), C7S(H7SA,H7SB,H7SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74643(7) 0.40918(6) 0.75638(4) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.6299(5) 0.4723(5) 0.7624(3) 0.0331(16) Uani 1 1 d . . . . .
N2 N 0.7919(5) 0.4809(5) 0.8290(3) 0.0315(16) Uani 1 1 d . . . . .
N3 N 0.7049(5) 0.3240(5) 0.8212(3) 0.0290(15) Uani 1 1 d . . . . .
N4 N 0.7861(5) 0.4938(5) 0.6898(3) 0.0323(16) Uani 1 1 d . . . . .
N5 N 0.7010(5) 0.3376(5) 0.6846(3) 0.0304(16) Uani 1 1 d . . . . .
N6 N 0.8608(4) 0.3480(4) 0.7517(3) 0.0247(12) Uani 1 1 d . . . . .
C1 C 0.5906(7) 0.4881(6) 0.8193(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.5087(8) 0.5310(8) 0.8243(5) 0.054(3) Uani 1 1 d . . . . .
H2 H 0.482317 0.540745 0.864381 0.065 Uiso 1 1 calc R . . . .
C3 C 0.4650(8) 0.5596(9) 0.7718(6) 0.066(4) Uani 1 1 d . . . . .
H3 H 0.408567 0.590384 0.774574 0.079 Uiso 1 1 calc R . . . .
C4 C 0.5046(7) 0.5429(7) 0.7145(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.474463 0.561417 0.677310 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5876(7) 0.4997(7) 0.7102(5) 0.042(2) Uani 1 1 d . . . . .
C6 C 0.6417(7) 0.4549(6) 0.8757(4) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.7362(7) 0.4999(6) 0.8766(4) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.7613(8) 0.5586(7) 0.9247(5) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.720365 0.572719 0.957692 0.059 Uiso 1 1 calc R . . . .
C9 C 0.8472(8) 0.5955(7) 0.9228(5) 0.052(3) Uani 1 1 d . . . . .
H9 H 0.864913 0.638519 0.953400 0.062 Uiso 1 1 calc R . . . .
C10 C 0.9061(8) 0.5705(7) 0.8778(5) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.966689 0.592410 0.877972 0.059 Uiso 1 1 calc R . . . .
C11 C 0.8772(7) 0.5125(6) 0.8312(4) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.919030 0.494431 0.799736 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6552(7) 0.3530(6) 0.8703(4) 0.0332(19) Uani 1 1 d . . . . .
C13 C 0.6170(7) 0.2932(8) 0.9125(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.579549 0.315046 0.945408 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6327(7) 0.2036(7) 0.9072(5) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.605072 0.162424 0.935441 0.052 Uiso 1 1 calc R . . . .
C15 C 0.6896(7) 0.1725(7) 0.8600(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.703631 0.110347 0.855696 0.047 Uiso 1 1 calc R . . . .
C16 C 0.7245(6) 0.2356(6) 0.8200(4) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.765838 0.215312 0.788831 0.039 Uiso 1 1 calc R . . . .
C17 C 0.5909(8) 0.4762(7) 0.9370(5) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.586169 0.541590 0.942194 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.624247 0.450557 0.972496 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.529836 0.449974 0.935350 0.078 Uiso 1 1 calc GR . . . .
C18 C 0.6309(7) 0.4805(7) 0.6498(5) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.7257(7) 0.5238(6) 0.6480(4) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.7494(8) 0.5894(7) 0.6044(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.705359 0.611068 0.575602 0.062 Uiso 1 1 calc R . . . .
C21 C 0.8359(9) 0.6228(7) 0.6030(5) 0.056(3) Uani 1 1 d . . . . .
H21 H 0.851534 0.670248 0.575176 0.067 Uiso 1 1 calc R . . . .
C22 C 0.9000(7) 0.5863(7) 0.6428(4) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.961575 0.605362 0.641092 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8726(7) 0.5217(6) 0.6849(4) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.916858 0.495613 0.711661 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6441(6) 0.3779(6) 0.6432(4) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.6013(8) 0.3266(8) 0.5975(5) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.557944 0.354331 0.570766 0.060 Uiso 1 1 calc R . . . .
C26 C 0.6202(8) 0.2382(10) 0.5902(5) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.590279 0.204040 0.558700 0.069 Uiso 1 1 calc R . . . .
C27 C 0.6838(7) 0.1979(7) 0.6293(4) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.700532 0.136467 0.624613 0.051 Uiso 1 1 calc R . . . .
C28 C 0.7218(7) 0.2522(6) 0.6758(4) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.765646 0.225949 0.702833 0.045 Uiso 1 1 calc R . . . .
C29 C 0.5740(8) 0.5169(8) 0.5945(5) 0.056(3) Uani 1 1 d . . . . .
H29A H 0.598363 0.493329 0.555008 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.576854 0.582819 0.594030 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.510707 0.497653 0.599235 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.9264(6) 0.3103(5) 0.7495(4) 0.0328(17) Uani 1 1 d . . . . .
C31 C 1.0117(6) 0.2619(6) 0.7467(6) 0.045(2) Uani 1 1 d . . . . .
H31A H 1.046222 0.281822 0.710044 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.999629 0.197185 0.743500 0.068 Uiso 1 1 calc GR . . . .
H31C H 1.046821 0.273965 0.784810 0.068 Uiso 1 1 calc GR . . . .
P1 P 0.9213(2) 0.2774(2) 0.95605(14) 0.0536(8) Uani 1 1 d . . . . .
F1 F 0.9237(8) 0.2859(9) 1.0300(4) 0.135(5) Uani 1 1 d . . . . .
F2 F 0.8350(9) 0.2206(12) 0.9652(8) 0.173(6) Uani 1 1 d . . . . .
F3 F 0.9142(9) 0.2601(15) 0.8863(4) 0.203(9) Uani 1 1 d . . . . .
F4 F 1.0044(15) 0.3277(17) 0.9583(12) 0.321(18) Uani 1 1 d . . . . .
F5 F 0.9814(8) 0.1912(9) 0.9657(5) 0.133(5) Uani 1 1 d . . . . .
F6 F 0.8546(13) 0.3563(9) 0.9519(7) 0.188(8) Uani 1 1 d . . . . .
P2 P 0.84971(18) 0.00183(18) 0.74625(14) 0.0499(6) Uani 1 1 d . . . . .
F7 F 0.9284(7) -0.0462(7) 0.7822(6) 0.125(4) Uani 1 1 d . . . . .
F8 F 0.7835(9) -0.0356(12) 0.7923(5) 0.165(7) Uani 1 1 d . . . . .
F9 F 0.7749(9) 0.0518(9) 0.7107(6) 0.144(5) Uani 1 1 d . . . . .
F10 F 0.9188(10) 0.0376(16) 0.7010(6) 0.198(9) Uani 1 1 d . . . . .
F11 F 0.8378(10) -0.0779(7) 0.7024(5) 0.135(5) Uani 1 1 d . . . . .
F12 F 0.8681(7) 0.0855(6) 0.7903(5) 0.106(3) Uani 1 1 d . . . . .
P3 P 0.9244(2) 0.2787(2) 0.55200(15) 0.0562(8) Uani 1 1 d . . . . .
F13 F 1.0255(7) 0.2917(9) 0.5753(7) 0.133(4) Uani 1 1 d . . . . .
F14 F 0.9036(6) 0.2226(6) 0.6135(3) 0.078(2) Uani 1 1 d . . . . .
F15 F 0.8283(6) 0.2596(12) 0.5279(4) 0.147(6) Uani 1 1 d . . . . .
F16 F 0.9479(9) 0.3309(9) 0.4913(7) 0.182(8) Uani 1 1 d . . . . .
F17 F 0.9625(7) 0.1893(6) 0.5218(4) 0.086(3) Uani 1 1 d . . . . .
F18 F 0.8869(14) 0.3632(7) 0.5835(8) 0.207(9) Uani 1 1 d . . . . .
N1S N 0.7351(12) 0.6767(8) 0.7716(7) 0.104(5) Uani 1 1 d . . . . .
C1S C 0.6764(18) 0.7828(13) 0.8573(8) 0.124(8) Uani 1 1 d . . . . .
H1SA H 0.632763 0.824336 0.838198 0.185 Uiso 1 1 calc GR . . . .
H1SB H 0.726484 0.817168 0.875838 0.185 Uiso 1 1 calc GR . . . .
H1SC H 0.646095 0.747560 0.889982 0.185 Uiso 1 1 calc GR . . . .
C2S C 0.7113(12) 0.7236(10) 0.8105(7) 0.083(5) Uani 1 1 d . . . . .
N2S N 0.8614(8) -0.0109(9) 1.0514(5) 0.076(4) Uani 1 1 d . . . . .
C3S C 0.8779(11) -0.0082(10) 0.9298(6) 0.068(4) Uani 1 1 d . . . . .
H3SA H 0.824742 -0.036458 0.910398 0.102 Uiso 1 1 calc GR . . . .
H3SB H 0.932963 -0.040353 0.916846 0.102 Uiso 1 1 calc GR . . . .
H3SC H 0.881927 0.054770 0.916329 0.102 Uiso 1 1 calc GR . . . .
C4S C 0.8693(9) -0.0120(9) 0.9978(6) 0.058(3) Uani 1 1 d . . . . .
N3S N 0.8506(9) 0.0207(9) 0.4391(6) 0.077(3) Uani 1 1 d . . . . .
C5S C 0.8632(10) -0.0037(12) 0.5575(7) 0.082(4) Uani 1 1 d . . . . .
H5SA H 0.833103 -0.060282 0.568773 0.123 Uiso 1 1 calc GR . . . .
H5SB H 0.833977 0.046323 0.579612 0.123 Uiso 1 1 calc GR . . . .
H5SC H 0.927418 -0.006734 0.569425 0.123 Uiso 1 1 calc GR . . . .
C6S C 0.8562(10) 0.0101(9) 0.4920(7) 0.066(4) Uani 1 1 d . . . . .
N4S N 0.5008(10) 0.2957(10) 0.7601(8) 0.092(4) Uani 1 1 d . . . . .
C7S C 0.3588(14) 0.3232(13) 0.8382(9) 0.111(6) Uani 1 1 d . . . . .
H7SA H 0.328658 0.379040 0.825311 0.166 Uiso 1 1 calc GR . . . .
H7SB H 0.380241 0.329270 0.881480 0.166 Uiso 1 1 calc GR . . . .
H7SC H 0.315720 0.273079 0.835534 0.166 Uiso 1 1 calc GR . . . .
C8S C 0.4405(12) 0.3047(10) 0.7946(8) 0.079(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.959(7) . ?
Co1 N2 1.996(7) . ?
Co1 N3 1.973(7) . ?
Co1 N4 1.984(7) . ?
Co1 N5 1.982(7) . ?
Co1 N6 1.917(6) . ?
N1 C1 1.367(12) . ?
N1 C5 1.340(12) . ?
N2 C7 1.336(12) . ?
N2 C11 1.341(12) . ?
N3 C12 1.349(11) . ?
N3 C16 1.345(11) . ?
N4 C19 1.337(12) . ?
N4 C23 1.344(13) . ?
N5 C24 1.357(11) . ?
N5 C28 1.318(12) . ?
N6 C30 1.116(10) . ?
C1 C2 1.368(15) . ?
C1 C6 1.502(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(14) . ?
C5 C18 1.466(15) . ?
C6 C7 1.543(14) . ?
C6 C12 1.531(12) . ?
C6 C17 1.541(12) . ?
C7 C8 1.397(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(13) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.538(14) . ?
C18 C24 1.542(14) . ?
C18 C29 1.546(13) . ?
C19 C20 1.391(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.351(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.448(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1 F1 1.585(9) . ?
P1 F2 1.538(14) . ?
P1 F3 1.514(10) . ?
P1 F4 1.434(14) . ?
P1 F5 1.571(10) . ?
P1 F6 1.532(12) . ?
P2 F7 1.563(9) . ?
P2 F8 1.492(10) . ?
P2 F9 1.529(10) . ?
P2 F10 1.500(13) . ?
P2 F11 1.519(10) . ?
P2 F12 1.581(9) . ?
P3 F13 1.581(11) . ?
P3 F14 1.586(8) . ?
P3 F15 1.531(11) . ?
P3 F16 1.549(9) . ?
P3 F17 1.580(9) . ?
P3 F18 1.527(10) . ?
N1S C2S 1.139(18) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.43(2) . ?
N2S C4S 1.152(15) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3S C4S 1.458(17) . ?
N3S C6S 1.143(17) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C5S C6S 1.42(2) . ?
N4S C8S 1.16(2) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.55(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 89.3(3) . . ?
N1 Co1 N3 89.4(3) . . ?
N1 Co1 N4 90.1(3) . . ?
N1 Co1 N5 90.7(3) . . ?
N3 Co1 N2 84.3(3) . . ?
N3 Co1 N4 178.7(3) . . ?
N3 Co1 N5 95.4(3) . . ?
N4 Co1 N2 96.9(3) . . ?
N5 Co1 N2 179.7(3) . . ?
N5 Co1 N4 83.4(3) . . ?
N6 Co1 N1 179.2(3) . . ?
N6 Co1 N2 90.0(3) . . ?
N6 Co1 N3 90.3(3) . . ?
N6 Co1 N4 90.2(3) . . ?
N6 Co1 N5 90.1(3) . . ?
C1 N1 Co1 120.8(6) . . ?
C5 N1 Co1 119.9(6) . . ?
C5 N1 C1 119.4(8) . . ?
C7 N2 Co1 119.9(7) . . ?
C7 N2 C11 118.3(8) . . ?
C11 N2 Co1 121.8(6) . . ?
C12 N3 Co1 120.5(6) . . ?
C16 N3 Co1 123.1(6) . . ?
C16 N3 C12 116.4(7) . . ?
C19 N4 Co1 119.6(6) . . ?
C19 N4 C23 118.3(8) . . ?
C23 N4 Co1 122.1(6) . . ?
C24 N5 Co1 118.4(6) . . ?
C28 N5 Co1 123.2(6) . . ?
C28 N5 C24 118.4(8) . . ?
C30 N6 Co1 178.1(6) . . ?
N1 C1 C2 121.5(10) . . ?
N1 C1 C6 116.3(8) . . ?
C2 C1 C6 122.2(9) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(10) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(10) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(10) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.8(10) . . ?
N1 C5 C18 118.0(8) . . ?
C4 C5 C18 122.2(9) . . ?
C1 C6 C7 108.7(8) . . ?
C1 C6 C12 109.3(8) . . ?
C1 C6 C17 111.7(8) . . ?
C12 C6 C7 108.2(8) . . ?
C12 C6 C17 109.2(8) . . ?
C17 C6 C7 109.8(8) . . ?
N2 C7 C6 116.9(8) . . ?
N2 C7 C8 121.9(10) . . ?
C8 C7 C6 121.2(9) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.0(10) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(9) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(11) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 122.1(10) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N3 C12 C6 116.4(8) . . ?
N3 C12 C13 121.3(9) . . ?
C13 C12 C6 122.3(9) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(9) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(10) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.9(9) . . ?
C16 C15 H15 121.6 . . ?
N3 C16 C15 125.1(9) . . ?
N3 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 109.6(8) . . ?
C5 C18 C24 109.1(8) . . ?
C5 C18 C29 111.6(9) . . ?
C19 C18 C24 107.3(8) . . ?
C19 C18 C29 109.0(8) . . ?
C24 C18 C29 110.1(9) . . ?
N4 C19 C18 116.6(8) . . ?
N4 C19 C20 120.9(9) . . ?
C20 C19 C18 122.5(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(10) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(9) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(10) . . ?
C23 C22 H22 120.8 . . ?
N4 C23 C22 123.1(10) . . ?
N4 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N5 C24 C18 117.0(8) . . ?
N5 C24 C25 119.7(9) . . ?
C25 C24 C18 123.3(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(10) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(10) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 121.7 . . ?
C26 C27 C28 116.6(10) . . ?
C28 C27 H27 121.7 . . ?
N5 C28 C27 124.4(9) . . ?
N5 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C18 C29 H29A 109.5 . . ?
C18 C29 H29B 109.5 . . ?
C18 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C31 179.7(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F2 P1 F1 86.3(9) . . ?
F2 P1 F5 90.1(8) . . ?
F3 P1 F1 174.1(10) . . ?
F3 P1 F2 88.5(10) . . ?
F3 P1 F5 91.7(8) . . ?
F3 P1 F6 91.6(9) . . ?
F4 P1 F1 84.6(12) . . ?
F4 P1 F2 170.6(11) . . ?
F4 P1 F3 100.4(13) . . ?
F4 P1 F5 86.6(12) . . ?
F4 P1 F6 98.7(14) . . ?
F5 P1 F1 85.5(5) . . ?
F6 P1 F1 90.6(7) . . ?
F6 P1 F2 84.1(10) . . ?
F6 P1 F5 173.2(10) . . ?
F7 P2 F12 86.6(5) . . ?
F8 P2 F7 89.5(8) . . ?
F8 P2 F9 92.1(9) . . ?
F8 P2 F10 178.0(11) . . ?
F8 P2 F11 92.3(8) . . ?
F8 P2 F12 90.7(7) . . ?
F9 P2 F7 178.0(8) . . ?
F9 P2 F12 92.1(7) . . ?
F10 P2 F7 88.6(9) . . ?
F10 P2 F9 89.9(9) . . ?
F10 P2 F11 87.6(10) . . ?
F10 P2 F12 89.4(8) . . ?
F11 P2 F7 91.8(6) . . ?
F11 P2 F9 89.4(7) . . ?
F11 P2 F12 176.6(8) . . ?
F13 P3 F14 89.2(6) . . ?
F15 P3 F13 176.0(9) . . ?
F15 P3 F14 90.1(5) . . ?
F15 P3 F16 91.1(8) . . ?
F15 P3 F17 92.0(7) . . ?
F16 P3 F13 89.5(8) . . ?
F16 P3 F14 177.6(5) . . ?
F16 P3 F17 90.0(6) . . ?
F17 P3 F13 84.0(6) . . ?
F17 P3 F14 87.9(5) . . ?
F18 P3 F13 95.8(11) . . ?
F18 P3 F14 89.8(6) . . ?
F18 P3 F15 88.1(10) . . ?
F18 P3 F16 92.2(8) . . ?
F18 P3 F17 177.8(7) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 177(2) . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C4S C3S H3SC 109.5 . . ?
N2S C4S C3S 176.9(15) . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
N3S C6S C5S 179.6(17) . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
N4S C8S C7S 175.9(18) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id Sample
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(4)
2 0.48(4)

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

data_th318b
_database_code_depnum_ccdc_archive 'CCDC 1976003'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State Universiyt Center for Crystallographic Research
United States of America
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_shelxl_version_number           2013-4
loop_
_audit_author_email
staples@chemistry.msu.edu
''
''
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H34 Co N6, 3(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C46 H46 Co F18 N10 P3'
_chemical_formula_weight         1232.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.1103(15)
_cell_length_b                   11.9167(8)
_cell_length_c                   20.2889(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.9160(10)
_cell_angle_gamma                90
_cell_volume                     5345.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0660 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.8816. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.082
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42692
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.842
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6117
_reflns_number_total             9822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+4.4518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          
'The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-C46 \\sim N10A-C42A
 with sigma of 0.02
 C46-C45 \\sim C42A-C43A
 with sigma of 0.02
 N6-C31 \\sim N6-C31A
 with sigma of 0.02
 C31-C36 \\sim C31A-C32A
 with sigma of 0.02
 C31-C32 \\sim C31A-C36A
 with sigma of 0.02
 C36-C38 \\sim C32A-C38A
 with sigma of 0.02
 C36-C35 \\sim C32A-C33A
 with sigma of 0.02
 C32-C37 \\sim C36A-C37A
 with sigma of 0.02
 C32-C33 \\sim C36A-C35A
 with sigma of 0.02
 C35-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C33 \\sim C34A-C35A
 with sigma of 0.02
 N6-C36 \\sim N6-C32A
 with sigma of 0.04
 N6-C32 \\sim N6-C36A
 with sigma of 0.04
 C31-C38 \\sim C31A-C38A
 with sigma of 0.04
 C31-C37 \\sim C31A-C37A
 with sigma of 0.04
 C31-C35 \\sim C31A-C33A
 with sigma of 0.04
 C31-C33 \\sim C31A-C35A
 with sigma of 0.04
 C36-C32 \\sim C32A-C36A
 with sigma of 0.04
 C36-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C34 \\sim C36A-C34A
 with sigma of 0.04
 C38-C35 \\sim C38A-C33A
 with sigma of 0.04
 C37-C33 \\sim C37A-C35A
 with sigma of 0.04
 C35-C33 \\sim C33A-C35A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim N9 \\sim N10A \\sim N10: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
C40 \\sim C42 \\sim C42A \\sim C46: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C39 \\sim C41 \\sim C43A \\sim C45: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F8A) = Uanis(F9)
Uanis(C34A) = Uanis(C34)
Uanis(C32A) = Uanis(C36)
Uanis(C35) = Uanis(C33A)
Uanis(C32) = Uanis(C36A)
Uanis(C34) = Uanis(C35A)
Uanis(C35A) = Uanis(C33)
Uanis(C38) = Uanis(C38A)
Uanis(C37) = Uanis(C37A)
Uanis(C43A) = Uanis(C42A)
Uanis(C43) = Uanis(C46)
Uanis(C31) = Uanis(C31A)
4. Others
 Fixed Sof: C31A(0.5) C32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) H34A(0.5)
 C35A(0.5) H35A(0.5) C36A(0.5) C37A(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
 C38A(0.5) H38A(0.5) H38B(0.5) H38C(0.5) F7A(0.5) F8A(0.5) F9A(0.5) F10A(0.5)
 F11A(0.5) F12A(0.5) F13A(0.5) F14A(0.5) F15A(0.5) F16A(0.5) C42A(0.5)
 C43A(0.5) H43D(0.5) H43E(0.5) H43F(0.5) N10A(0.5) F14(0.5) F10(0.5) F12(0.5)
 F7(0.5) F11(0.5) F8(0.5) F13(0.5) F9(0.5) F15(0.5) F16(0.5) N10(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) C31(0.5) C36(0.5) C35(0.5) H35(0.5)
 C34(0.5) H34(0.5) C33(0.5) H33(0.5) C32(0.5) C38(0.5) H38D(0.5) H38E(0.5)
 H38F(0.5) C37(0.5) H37D(0.5) H37E(0.5) H37F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C33A(H33A), C34A(H34A), C35A(H35A), C35(H35),
 C34(H34), C33(H33)
5.b Fitted hexagon refined as free rotating group:
 C31A(C32A,C33A,C34A,C35A,C36A), C31(C36,C35,C34,C33,C32)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C43A(H43D,H43E,H43F), C45(H45A,H45B,H45C), C38(H38D,H38E,H38F), C37(H37D,H37E,
 H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61851(18) 0.4101(3) 0.37295(19) 0.0333(9) Uani 1 1 d . . . . .
C2 C 0.56282(19) 0.3614(4) 0.3641(2) 0.0421(10) Uani 1 1 d . . . . .
H2 H 0.5561 0.2858 0.3489 0.051 Uiso 1 1 calc R . . . .
C3 C 0.5169(2) 0.4223(3) 0.3771(2) 0.0424(10) Uani 1 1 d . . . . .
H3 H 0.4783 0.3893 0.3714 0.051 Uiso 1 1 calc R . . . .
C4 C 0.52777(19) 0.5311(3) 0.3983(2) 0.0407(10) Uani 1 1 d . . . . .
H4 H 0.4965 0.5747 0.4073 0.049 Uiso 1 1 calc R . . . .
C5 C 0.58386(18) 0.5776(3) 0.4066(2) 0.0330(9) Uani 1 1 d . . . . .
C6 C 0.67125(19) 0.3464(3) 0.3603(2) 0.0373(10) Uani 1 1 d . . . . .
C7 C 0.6514(2) 0.2273(3) 0.3344(3) 0.0491(12) Uani 1 1 d . . . . .
H7A H 0.6383 0.1865 0.3695 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.6854 0.1877 0.3252 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.6178 0.2317 0.2919 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.72245(19) 0.3439(3) 0.4277(2) 0.0375(10) Uani 1 1 d . . . . .
C9 C 0.7462(2) 0.2433(4) 0.4596(2) 0.0501(12) Uani 1 1 d . . . . .
H9 H 0.7291 0.1738 0.4404 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7934(2) 0.2442(4) 0.5179(3) 0.0583(14) Uani 1 1 d . . . . .
H10 H 0.8090 0.1758 0.5401 0.070 Uiso 1 1 calc R . . . .
C11 C 0.8185(2) 0.3444(4) 0.5444(2) 0.0546(13) Uani 1 1 d . . . . .
H11 H 0.8525 0.3470 0.5842 0.065 Uiso 1 1 calc R . . . .
C12 C 0.7931(2) 0.4410(4) 0.5119(2) 0.0459(11) Uani 1 1 d . . . . .
H12 H 0.8103 0.5108 0.5303 0.055 Uiso 1 1 calc R . . . .
C13 C 0.69462(18) 0.4090(3) 0.3078(2) 0.0350(9) Uani 1 1 d . . . . .
C14 C 0.6967(2) 0.3601(4) 0.2461(2) 0.0449(11) Uani 1 1 d . . . . .
H14 H 0.6782 0.2892 0.2328 0.054 Uiso 1 1 calc R . . . .
C15 C 0.7254(2) 0.4143(4) 0.2043(2) 0.0483(11) Uani 1 1 d . . . . .
H15 H 0.7259 0.3822 0.1616 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7530(2) 0.5140(4) 0.2251(2) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.7750 0.5508 0.1985 0.052 Uiso 1 1 calc R . . . .
C17 C 0.74854(18) 0.5610(3) 0.2852(2) 0.0387(10) Uani 1 1 d . . . . .
H17 H 0.7677 0.6311 0.2993 0.046 Uiso 1 1 calc R . . . .
C18 C 0.59737(18) 0.6983(3) 0.4293(2) 0.0368(10) Uani 1 1 d . . . . .
C19 C 0.54080(19) 0.7563(4) 0.4392(2) 0.0445(11) Uani 1 1 d . . . . .
H19A H 0.5086 0.7567 0.3953 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.5508 0.8337 0.4547 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.5271 0.7154 0.4738 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.61905(18) 0.7594(3) 0.3740(2) 0.0339(9) Uani 1 1 d . . . . .
C21 C 0.5885(2) 0.8505(4) 0.3383(2) 0.0449(11) Uani 1 1 d . . . . .
H21 H 0.5511 0.8730 0.3447 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6120(2) 0.9092(4) 0.2933(2) 0.0483(12) Uani 1 1 d . . . . .
H22 H 0.5907 0.9709 0.2678 0.058 Uiso 1 1 calc R . . . .
C23 C 0.6668(2) 0.8765(4) 0.2864(2) 0.0471(11) Uani 1 1 d . . . . .
H23 H 0.6850 0.9165 0.2572 0.057 Uiso 1 1 calc R . . . .
C24 C 0.6946(2) 0.7847(3) 0.3227(2) 0.0438(11) Uani 1 1 d . . . . .
H24 H 0.7328 0.7631 0.3183 0.053 Uiso 1 1 calc R . . . .
C25 C 0.64910(19) 0.7016(3) 0.4964(2) 0.0362(10) Uani 1 1 d . . . . .
C26 C 0.6420(2) 0.7459(3) 0.5561(2) 0.0441(11) Uani 1 1 d . . . . .
H26 H 0.6031 0.7686 0.5578 0.053 Uiso 1 1 calc R . . . .
C27 C 0.6914(2) 0.7575(4) 0.6134(2) 0.0537(13) Uani 1 1 d . . . . .
H27 H 0.6866 0.7847 0.6555 0.064 Uiso 1 1 calc R . . . .
C28 C 0.7472(2) 0.7292(4) 0.6086(2) 0.0515(12) Uani 1 1 d . . . . .
H28 H 0.7823 0.7420 0.6462 0.062 Uiso 1 1 calc R . . . .
C29 C 0.7519(2) 0.6821(4) 0.5489(2) 0.0449(11) Uani 1 1 d . . . . .
H29 H 0.7909 0.6625 0.5459 0.054 Uiso 1 1 calc R . . . .
C30 C 0.7872(2) 0.6457(3) 0.4248(2) 0.0367(10) Uani 1 1 d . . . . .
Co1 Co 0.70944(2) 0.58488(4) 0.40994(3) 0.03161(17) Uani 1 1 d . . . . .
N1 N 0.62911(14) 0.5181(3) 0.39479(16) 0.0310(7) Uani 1 1 d . . . . .
N2 N 0.74534(15) 0.4423(3) 0.45555(17) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.71812(14) 0.5119(3) 0.32508(16) 0.0331(8) Uani 1 1 d . . . . .
N4 N 0.67114(15) 0.7239(3) 0.36384(16) 0.0333(8) Uani 1 1 d . . . . .
N5 N 0.70331(15) 0.6624(3) 0.49409(16) 0.0344(8) Uani 1 1 d . . . . .
N6 N 0.83454(17) 0.6804(3) 0.43332(19) 0.0466(9) Uani 1 1 d D . . . .
C31A C 0.8889(6) 0.7279(16) 0.4347(16) 0.056(4) Uani 0.5 1 d D . P A 2
C32A C 0.9385(7) 0.6665(16) 0.4292(15) 0.067(5) Uani 0.5 1 d DG . P A 2
C33A C 0.9957(6) 0.715(2) 0.4479(14) 0.118(4) Uani 0.5 1 d DG . P A 2
H33A H 1.0295 0.6731 0.4442 0.141 Uiso 0.5 1 calc R . P A 2
C34A C 1.0033(7) 0.825(2) 0.4720(14) 0.153(6) Uani 0.5 1 d DG . P A 2
H34A H 1.0424 0.8579 0.4848 0.184 Uiso 0.5 1 calc R . P A 2
C35A C 0.9537(9) 0.8861(19) 0.4774(15) 0.153(6) Uani 0.5 1 d DG . P A 2
H35A H 0.9589 0.9612 0.4939 0.184 Uiso 0.5 1 calc R . P A 2
C36A C 0.8965(7) 0.8377(16) 0.4587(16) 0.100(3) Uani 0.5 1 d DG . P A 2
C37A C 0.8398(12) 0.906(3) 0.459(4) 0.112(6) Uani 0.5 1 d D . P A 2
H37A H 0.8065 0.8884 0.4182 0.168 Uiso 0.5 1 calc GR . P A 2
H37B H 0.8490 0.9867 0.4595 0.168 Uiso 0.5 1 calc GR . P A 2
H37C H 0.8279 0.8877 0.5006 0.168 Uiso 0.5 1 calc GR . P A 2
C38A C 0.9291(15) 0.5436(18) 0.4102(19) 0.088(5) Uani 0.5 1 d D . P A 2
H38A H 0.9034 0.5093 0.4354 0.132 Uiso 0.5 1 calc GR . P A 2
H38B H 0.9683 0.5053 0.4222 0.132 Uiso 0.5 1 calc GR . P A 2
H38C H 0.9096 0.5366 0.3605 0.132 Uiso 0.5 1 calc GR . P A 2
P2 P 0.54662(5) 0.57864(10) 0.17424(6) 0.0449(3) Uani 1 1 d . . . . .
F7A F 0.4849(6) 0.5917(15) 0.1856(10) 0.117(8) Uani 0.5 1 d . . P B 2
F8A F 0.5143(8) 0.5341(15) 0.0980(9) 0.148(4) Uani 0.5 1 d . . P B 2
F9A F 0.6058(6) 0.5539(12) 0.1530(8) 0.104(6) Uani 0.5 1 d . . P B 2
F10A F 0.5860(8) 0.6055(10) 0.2471(4) 0.133(4) Uani 0.5 1 d . . P B 2
F11A F 0.5499(5) 0.4492(7) 0.1943(8) 0.096(5) Uani 0.5 1 d . . P B 2
F12A F 0.5496(5) 0.7011(7) 0.1548(6) 0.075(4) Uani 0.5 1 d . . P B 2
F1A F 0.8869(2) 0.6031(4) 0.1863(3) 0.1435(19) Uani 1 1 d . . . . .
F2A F 0.8886(2) 0.4517(5) 0.2493(2) 0.147(2) Uani 1 1 d . . . . .
F3A F 0.9319(2) 0.3543(4) 0.1835(3) 0.1364(17) Uani 1 1 d . . . . .
F4A F 0.9329(2) 0.5064(5) 0.1213(3) 0.154(2) Uani 1 1 d . . . . .
F5A F 0.97373(18) 0.5128(5) 0.2327(3) 0.163(2) Uani 1 1 d . . . . .
F6A F 0.84539(17) 0.4478(4) 0.1373(2) 0.1214(16) Uani 1 1 d . . . . .
P1 P 0.90974(7) 0.48036(17) 0.18426(9) 0.0807(5) Uani 1 1 d . . . . .
F17A F 0.69354(15) 0.2977(2) 0.61291(17) 0.0764(9) Uani 1 1 d . . . . .
F18A F 0.61427(15) 0.5141(2) 0.6150(2) 0.0899(11) Uani 1 1 d . . . . .
P3 P 0.65324(6) 0.40608(10) 0.61288(6) 0.0483(3) Uani 1 1 d . . . . .
F13A F 0.7082(5) 0.4863(12) 0.6400(10) 0.129(7) Uani 0.5 1 d . . P C 2
F14A F 0.6482(12) 0.3920(11) 0.6865(8) 0.166(8) Uani 0.5 1 d . . P C 2
F15A F 0.5951(6) 0.3336(12) 0.5822(14) 0.134(7) Uani 0.5 1 d . . P C 2
F16A F 0.6566(7) 0.4298(16) 0.5391(7) 0.101(5) Uani 0.5 1 d . . P C 2
C39 C 0.6123(4) 0.4134(7) 0.0129(4) 0.112(3) Uani 1 1 d . U . . .
H39A H 0.5766 0.4077 -0.0274 0.168 Uiso 1 1 calc GR . . . .
H39B H 0.6010 0.4500 0.0506 0.168 Uiso 1 1 calc GR . . . .
H39C H 0.6279 0.3381 0.0273 0.168 Uiso 1 1 calc GR . . . .
C40 C 0.6593(4) 0.4803(6) -0.0049(4) 0.083(2) Uani 1 1 d . U . . .
N7 N 0.6947(4) 0.5294(6) -0.0192(4) 0.120(3) Uani 1 1 d . U . . .
C41 C 1.0008(3) 0.7295(7) 0.6405(4) 0.119(3) Uani 1 1 d . U . . .
H41A H 1.0325 0.6992 0.6223 0.179 Uiso 1 1 calc GR . . . .
H41B H 1.0147 0.7282 0.6909 0.179 Uiso 1 1 calc GR . . . .
H41C H 0.9918 0.8069 0.6245 0.179 Uiso 1 1 calc GR . . . .
C42 C 0.9462(3) 0.6612(6) 0.6160(4) 0.092(2) Uani 1 1 d . U . . .
N8 N 0.9045(3) 0.6069(6) 0.5959(3) 0.109(2) Uani 1 1 d . U . . .
C43 C 0.9266(4) 0.8520(11) 0.2789(5) 0.178(3) Uani 1 1 d . . . . .
H43A H 0.9259 0.8698 0.2315 0.267 Uiso 1 1 calc GR . . . .
H43B H 0.9526 0.7867 0.2950 0.267 Uiso 1 1 calc GR . . . .
H43C H 0.9424 0.9164 0.3087 0.267 Uiso 1 1 calc GR . . . .
C44 C 0.8650(3) 0.8266(7) 0.2810(3) 0.090(2) Uani 1 1 d . . . . .
N9 N 0.8199(2) 0.8041(4) 0.2817(2) 0.0765(14) Uani 1 1 d . U . . .
C42A C 0.8368(16) 0.176(4) 0.3045(14) 0.176(4) Uani 0.5 1 d D U P D 2
C43A C 0.8412(13) 0.167(4) 0.2351(13) 0.176(4) Uani 0.5 1 d D U P D 2
H43D H 0.8005 0.1610 0.2027 0.264 Uiso 0.5 1 calc GR . P D 2
H43E H 0.8646 0.0997 0.2313 0.264 Uiso 0.5 1 calc GR . P D 2
H43F H 0.8615 0.2334 0.2242 0.264 Uiso 0.5 1 calc GR . P D 2
N10A N 0.8501(12) 0.170(2) 0.3674(13) 0.182(8) Uani 0.5 1 d D U P D 2
F14 F 0.6077(5) 0.3254(11) 0.6323(9) 0.096(5) Uani 0.5 1 d . . P C 1
F10 F 0.5331(5) 0.6717(12) 0.1143(7) 0.116(6) Uani 0.5 1 d . . P B 1
F12 F 0.4765(6) 0.5795(16) 0.1554(9) 0.106(6) Uani 0.5 1 d . . P B 1
F7 F 0.5445(8) 0.6745(15) 0.2265(8) 0.222(9) Uani 0.5 1 d . . P B 1
F11 F 0.6145(5) 0.5842(13) 0.1876(12) 0.151(10) Uani 0.5 1 d . . P B 1
F8 F 0.5510(7) 0.4846(13) 0.2254(8) 0.145(7) Uani 0.5 1 d . . P B 1
F13 F 0.6901(4) 0.4059(9) 0.6926(5) 0.071(3) Uani 0.5 1 d . . P C 1
F9 F 0.5370(9) 0.4877(15) 0.1185(8) 0.148(4) Uani 0.5 1 d . . P B 1
F15 F 0.6182(13) 0.3962(14) 0.5374(6) 0.160(8) Uani 0.5 1 d . . P C 1
F16 F 0.7037(8) 0.4776(9) 0.5986(12) 0.123(8) Uani 0.5 1 d . . P C 1
N10 N 0.8408(12) 0.271(2) 0.3651(13) 0.182(8) Uani 0.5 1 d D U P E 1
C45 C 0.8305(12) 0.164(4) 0.2471(14) 0.174(4) Uani 0.5 1 d D U P E 1
H45A H 0.8238 0.2267 0.2147 0.261 Uiso 0.5 1 calc GR . P E 1
H45B H 0.7941 0.1170 0.2369 0.261 Uiso 0.5 1 calc GR . P E 1
H45C H 0.8646 0.1185 0.2426 0.261 Uiso 0.5 1 calc GR . P E 1
C46 C 0.8442(17) 0.207(5) 0.3175(16) 0.178(3) Uani 0.5 1 d D U P E 1
C31 C 0.8934(6) 0.7175(16) 0.4500(16) 0.056(4) Uani 0.5 1 d D . P A 1
C36 C 0.9370(7) 0.6429(16) 0.4416(15) 0.067(5) Uani 0.5 1 d DG . P A 1
C35 C 0.9934(6) 0.682(2) 0.4406(14) 0.118(4) Uani 0.5 1 d DG . P A 1
H35 H 1.0231 0.6315 0.4349 0.141 Uiso 0.5 1 calc R . P A 1
C34 C 1.0061(8) 0.797(2) 0.4481(14) 0.153(6) Uani 0.5 1 d DG . P A 1
H34 H 1.0446 0.8235 0.4474 0.184 Uiso 0.5 1 calc R . P A 1
C33 C 0.9626(9) 0.8711(18) 0.4565(15) 0.153(6) Uani 0.5 1 d DG . P A 1
H33 H 0.9713 0.9491 0.4615 0.184 Uiso 0.5 1 calc R . P A 1
C32 C 0.9062(8) 0.8316(16) 0.4574(15) 0.100(3) Uani 0.5 1 d DG . P A 1
C38 C 0.9193(16) 0.5220(19) 0.4241(19) 0.088(5) Uani 0.5 1 d D . P A 1
H38D H 0.9083 0.4871 0.4626 0.132 Uiso 0.5 1 calc GR . P A 1
H38E H 0.9534 0.4814 0.4159 0.132 Uiso 0.5 1 calc GR . P A 1
H38F H 0.8846 0.5190 0.3826 0.132 Uiso 0.5 1 calc GR . P A 1
C37 C 0.8580(12) 0.913(3) 0.469(4) 0.112(6) Uani 0.5 1 d D . P A 1
H37D H 0.8189 0.8972 0.4357 0.168 Uiso 0.5 1 calc GR . P A 1
H37E H 0.8700 0.9904 0.4637 0.168 Uiso 0.5 1 calc GR . P A 1
H37F H 0.8548 0.9026 0.5160 0.168 Uiso 0.5 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(6) . ?
C1 C6 1.519(5) . ?
C1 N1 1.360(5) . ?
C2 C3 1.372(6) . ?
C3 C4 1.367(6) . ?
C4 C5 1.374(6) . ?
C5 C18 1.514(5) . ?
C5 N1 1.342(5) . ?
C6 C7 1.537(6) . ?
C6 C8 1.526(6) . ?
C6 C13 1.523(6) . ?
C8 C9 1.396(6) . ?
C8 N2 1.342(5) . ?
C9 C10 1.357(7) . ?
C10 C11 1.366(7) . ?
C11 C12 1.372(6) . ?
C12 N2 1.338(5) . ?
C13 C14 1.393(6) . ?
C13 N3 1.345(5) . ?
C14 C15 1.381(6) . ?
C15 C16 1.356(6) . ?
C16 C17 1.372(6) . ?
C17 N3 1.350(5) . ?
C18 C19 1.543(5) . ?
C18 C20 1.539(6) . ?
C18 C25 1.529(6) . ?
C20 C21 1.380(6) . ?
C20 N4 1.347(5) . ?
C21 C22 1.380(6) . ?
C22 C23 1.371(6) . ?
C23 C24 1.369(6) . ?
C24 N4 1.334(5) . ?
C25 C26 1.373(6) . ?
C25 N5 1.351(5) . ?
C26 C27 1.378(6) . ?
C27 C28 1.364(7) . ?
C28 C29 1.367(6) . ?
C29 N5 1.352(5) . ?
C30 Co1 1.878(4) . ?
C30 N6 1.135(5) . ?
Co1 N1 1.960(3) . ?
Co1 N2 1.996(3) . ?
Co1 N3 1.990(3) . ?
Co1 N4 1.980(3) . ?
Co1 N5 1.982(3) . ?
N6 C31A 1.371(10) . ?
N6 C31 1.376(11) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A C38A 1.515(12) . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.549(14) . ?
P2 F7A 1.518(11) . ?
P2 F8A 1.600(16) . ?
P2 F9A 1.577(11) . ?
P2 F10A 1.527(8) . ?
P2 F11A 1.591(9) . ?
P2 F12A 1.518(8) . ?
P2 F10 1.608(11) . ?
P2 F12 1.552(14) . ?
P2 F7 1.569(9) . ?
P2 F11 1.514(11) . ?
P2 F8 1.510(10) . ?
P2 F9 1.535(17) . ?
F1A P1 1.560(4) . ?
F2A P1 1.573(5) . ?
F3A P1 1.589(5) . ?
F4A P1 1.554(5) . ?
F5A P1 1.568(5) . ?
F6A P1 1.564(4) . ?
F17A P3 1.592(3) . ?
F18A P3 1.578(3) . ?
P3 F13A 1.557(12) . ?
P3 F14A 1.541(10) . ?
P3 F15A 1.566(13) . ?
P3 F16A 1.547(11) . ?
P3 F14 1.558(12) . ?
P3 F13 1.594(9) . ?
P3 F15 1.515(12) . ?
P3 F16 1.538(10) . ?
C39 C40 1.476(11) . ?
C40 N7 1.109(10) . ?
C41 C42 1.461(10) . ?
C42 N8 1.134(8) . ?
C43 C44 1.467(10) . ?
C44 N9 1.080(7) . ?
C42A C43A 1.44(2) . ?
C42A N10A 1.22(3) . ?
N10 C46 1.25(3) . ?
C45 C46 1.46(2) . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 C35 1.3900 . ?
C36 C38 1.512(13) . ?
C35 C34 1.3900 . ?
C34 C33 1.3900 . ?
C33 C32 1.3900 . ?
C32 C37 1.546(14) . ?

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
C2 C1 C6 122.2(4) . . ?
N1 C1 C2 121.0(4) . . ?
N1 C1 C6 116.8(3) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 118.8(4) . . ?
C3 C4 C5 120.0(4) . . ?
C4 C5 C18 121.6(4) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C18 117.0(3) . . ?
C1 C6 C7 110.2(3) . . ?
C1 C6 C8 108.0(3) . . ?
C1 C6 C13 109.8(3) . . ?
C8 C6 C7 111.4(3) . . ?
C13 C6 C7 110.1(3) . . ?
C13 C6 C8 107.2(3) . . ?
C9 C8 C6 122.0(4) . . ?
N2 C8 C6 117.9(3) . . ?
N2 C8 C9 120.1(4) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 119.4(5) . . ?
C10 C11 C12 118.1(5) . . ?
N2 C12 C11 123.5(5) . . ?
C14 C13 C6 122.4(4) . . ?
N3 C13 C6 117.5(3) . . ?
N3 C13 C14 119.9(4) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 119.0(4) . . ?
C15 C16 C17 118.9(4) . . ?
N3 C17 C16 122.9(4) . . ?
C5 C18 C19 111.0(3) . . ?
C5 C18 C20 108.1(3) . . ?
C5 C18 C25 109.5(3) . . ?
C20 C18 C19 110.5(3) . . ?
C25 C18 C19 110.2(3) . . ?
C25 C18 C20 107.5(3) . . ?
C21 C20 C18 122.0(4) . . ?
N4 C20 C18 117.2(3) . . ?
N4 C20 C21 120.7(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 118.5(4) . . ?
C24 C23 C22 118.3(4) . . ?
N4 C24 C23 123.9(4) . . ?
C26 C25 C18 122.2(4) . . ?
N5 C25 C18 116.9(3) . . ?
N5 C25 C26 120.9(4) . . ?
C25 C26 C27 120.1(4) . . ?
C28 C27 C26 118.9(4) . . ?
C27 C28 C29 119.0(4) . . ?
N5 C29 C28 122.6(4) . . ?
N6 C30 Co1 178.6(4) . . ?
C30 Co1 N1 178.73(16) . . ?
C30 Co1 N2 90.28(16) . . ?
C30 Co1 N3 88.55(15) . . ?
C30 Co1 N4 91.62(16) . . ?
C30 Co1 N5 89.26(16) . . ?
N1 Co1 N2 88.51(13) . . ?
N1 Co1 N3 90.92(13) . . ?
N1 Co1 N4 89.59(13) . . ?
N1 Co1 N5 91.28(13) . . ?
N3 Co1 N2 84.04(13) . . ?
N4 Co1 N2 178.09(14) . . ?
N4 Co1 N3 95.79(13) . . ?
N4 Co1 N5 83.27(13) . . ?
N5 Co1 N2 96.98(13) . . ?
N5 Co1 N3 177.59(13) . . ?
C1 N1 Co1 120.5(3) . . ?
C5 N1 C1 118.8(3) . . ?
C5 N1 Co1 120.6(3) . . ?
C8 N2 Co1 119.3(3) . . ?
C12 N2 C8 118.4(4) . . ?
C12 N2 Co1 122.3(3) . . ?
C13 N3 C17 118.6(3) . . ?
C13 N3 Co1 119.3(3) . . ?
C17 N3 Co1 122.0(3) . . ?
C20 N4 Co1 119.2(3) . . ?
C24 N4 C20 117.9(3) . . ?
C24 N4 Co1 122.9(3) . . ?
C25 N5 C29 117.9(4) . . ?
C25 N5 Co1 119.4(3) . . ?
C29 N5 Co1 122.6(3) . . ?
C30 N6 C31A 172.2(14) . . ?
C30 N6 C31 174.4(13) . . ?
N6 C31A C32A 123.6(10) . . ?
N6 C31A C36A 114.6(10) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C38A 118.0(11) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A C38A 121.7(11) . . ?
C32A C33A C34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C31A C36A C37A 118.7(11) . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A C37A 121.2(11) . . ?
F7A P2 F8A 89.1(10) . . ?
F7A P2 F9A 171.5(9) . . ?
F7A P2 F10A 98.8(10) . . ?
F7A P2 F11A 92.1(8) . . ?
F9A P2 F8A 82.7(9) . . ?
F9A P2 F11A 84.7(7) . . ?
F10A P2 F8A 169.8(8) . . ?
F10A P2 F9A 89.1(8) . . ?
F10A P2 F11A 89.1(6) . . ?
F11A P2 F8A 84.2(8) . . ?
F12A P2 F7A 93.2(8) . . ?
F12A P2 F8A 96.4(8) . . ?
F12A P2 F9A 90.0(7) . . ?
F12A P2 F10A 89.5(6) . . ?
F12A P2 F11A 174.6(6) . . ?
F12 P2 F10 81.4(8) . . ?
F12 P2 F7 85.8(8) . . ?
F7 P2 F10 88.4(8) . . ?
F11 P2 F10 94.0(8) . . ?
F11 P2 F12 175.3(10) . . ?
F11 P2 F7 94.7(10) . . ?
F11 P2 F9 94.8(11) . . ?
F8 P2 F10 172.2(8) . . ?
F8 P2 F12 91.7(9) . . ?
F8 P2 F7 94.9(11) . . ?
F8 P2 F11 92.9(8) . . ?
F8 P2 F9 87.0(10) . . ?
F9 P2 F10 88.6(9) . . ?
F9 P2 F12 84.6(10) . . ?
F9 P2 F7 170.2(8) . . ?
F1A P1 F2A 89.5(3) . . ?
F1A P1 F3A 178.4(3) . . ?
F1A P1 F5A 91.0(3) . . ?
F1A P1 F6A 88.8(3) . . ?
F2A P1 F3A 89.0(3) . . ?
F4A P1 F1A 92.0(3) . . ?
F4A P1 F2A 177.8(3) . . ?
F4A P1 F3A 89.5(3) . . ?
F4A P1 F5A 88.8(3) . . ?
F4A P1 F6A 92.5(3) . . ?
F5A P1 F2A 89.6(3) . . ?
F5A P1 F3A 89.5(3) . . ?
F6A P1 F2A 89.1(3) . . ?
F6A P1 F3A 90.7(3) . . ?
F6A P1 F5A 178.7(3) . . ?
F17A P3 F13 81.8(4) . . ?
F18A P3 F17A 178.4(2) . . ?
F18A P3 F13 96.6(4) . . ?
F13A P3 F17A 94.6(5) . . ?
F13A P3 F18A 84.4(5) . . ?
F13A P3 F15A 175.4(9) . . ?
F14A P3 F17A 96.9(5) . . ?
F14A P3 F18A 81.9(5) . . ?
F14A P3 F13A 90.5(10) . . ?
F14A P3 F15A 91.6(10) . . ?
F14A P3 F16A 175.5(7) . . ?
F15A P3 F17A 89.3(5) . . ?
F15A P3 F18A 91.7(5) . . ?
F16A P3 F17A 87.4(5) . . ?
F16A P3 F18A 93.8(5) . . ?
F16A P3 F13A 87.9(8) . . ?
F16A P3 F15A 89.7(9) . . ?
F14 P3 F17A 86.4(5) . . ?
F14 P3 F18A 93.7(6) . . ?
F14 P3 F13 86.8(6) . . ?
F15 P3 F17A 94.5(7) . . ?
F15 P3 F18A 87.1(7) . . ?
F15 P3 F14 90.3(9) . . ?
F15 P3 F13 175.5(7) . . ?
F15 P3 F16 93.7(10) . . ?
F16 P3 F17A 88.5(4) . . ?
F16 P3 F18A 91.3(4) . . ?
F16 P3 F14 173.7(8) . . ?
F16 P3 F13 88.9(9) . . ?
N7 C40 C39 178.9(9) . . ?
N8 C42 C41 178.3(9) . . ?
N9 C44 C43 177.4(10) . . ?
N10A C42A C43A 161(4) . . ?
N10 C46 C45 157(5) . . ?
N6 C31 C36 117.7(10) . . ?
N6 C31 C32 120.3(11) . . ?
C36 C31 C32 120.0 . . ?
C31 C36 C38 118.8(11) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C38 120.7(10) . . ?
C36 C35 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C32 C33 C34 120.0 . . ?
C31 C32 C37 119.3(13) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C37 120.6(13) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id CO(II)
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_th318a
_database_code_depnum_ccdc_archive 'CCDC 1976004'
loop_
_audit_author_name
_audit_author_address
'Richard Staples'
;Michigan State Universiyt Center for Crystallographic Research
United States of America
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-19
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_shelxl_version_number           2014/6
loop_
_audit_author_email
staples@chemistry.msu.edu
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Co N6, 0.25(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C38.25 H34.50 Cl0.50 Co F12 N6 P2'
_chemical_formula_weight         944.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6871(12)
_cell_length_b                   42.528(3)
_cell_length_c                   15.8972(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.5740(10)
_cell_angle_gamma                90
_cell_volume                     9401.1(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0849 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.9220. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3836
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.264
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            76217
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.464
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11033
_reflns_number_total             17268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (BRUKER, V1.61, 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         17268
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0922
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1574P)²+18.9375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2584
_refine_ls_wR_factor_ref         0.2932
_refine_special_details          
'The structure was refined by Least Squares using version 2014/6 of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). All non-hydrogen atoms were refined anisotropically. Hydrogen atom positions were calculated geometrically and refined using the riding model.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B
\\sim C7B \\sim C8B \\sim C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim
C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim
C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim
C35B \\sim C36B \\sim C37B \\sim C38B \\sim C1S: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) P4(0.5) F19(0.5)
 F20(0.5) F21(0.5) F22(0.5) F23(0.5) F24(0.5) P4B(0.5) F19B(0.5) F20B(0.5)
 F21B(0.5) F22B(0.5) F23B(0.5) F24B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
4.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C21A(H21A), C22A(H22A),
 C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C33A(H33A), C34A(H34A), C35A(H35A), C2B(H2B), C3B(H3B), C4B(H4B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B), C16B(H16B),
 C17B(H17B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C33B(H33B), C34B(H34B), C35B(H35B)
4.c Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C19A(H19A,H19B,H19C), C37A(H37A,H37B,H37C), C38A(H38A,
 H38B,H38C), C7B(H7BA,H7BB,H7BC), C19B(H19D,H19E,H19F), C37B(H37D,H37E,H37F),
 C38B(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.25790(5) 0.53570(2) 0.01200(5) 0.0336(2) Uani 1 1 d . . . . .
N1A N 0.2575(3) 0.48954(10) 0.0020(3) 0.0368(10) Uani 1 1 d . . . . .
N2A N 0.3548(3) 0.53673(10) -0.0469(3) 0.0383(10) Uani 1 1 d . . . . .
N3A N 0.1551(3) 0.53778(10) -0.1281(3) 0.0412(11) Uani 1 1 d . . . . .
N4A N 0.1616(3) 0.53069(12) 0.0720(3) 0.0477(12) Uani 1 1 d . . . . .
N5A N 0.3622(3) 0.53283(10) 0.1529(3) 0.0378(10) Uani 1 1 d . . . . .
N6A N 0.2613(3) 0.60714(12) 0.0261(3) 0.0462(12) Uani 1 1 d . . . . .
C1A C 0.2522(5) 0.47573(16) -0.0778(5) 0.0545(7) Uani 1 1 d . U . . .
C2A C 0.2473(5) 0.44357(16) -0.0870(5) 0.0561(8) Uani 1 1 d . U . . .
H2A H 0.2435 0.4341 -0.1428 0.067 Uiso 1 1 calc R . . . .
C3A C 0.2479(5) 0.42491(17) -0.0157(5) 0.0571(8) Uani 1 1 d . U . . .
H3A H 0.2433 0.4027 -0.0226 0.069 Uiso 1 1 calc R . . . .
C4A C 0.2551(5) 0.43878(16) 0.0645(5) 0.0562(8) Uani 1 1 d . U . . .
H4A H 0.2567 0.4262 0.1146 0.067 Uiso 1 1 calc R . . . .
C5A C 0.2600(5) 0.47091(16) 0.0729(5) 0.0545(7) Uani 1 1 d . U . . .
C6A C 0.2496(5) 0.49674(16) -0.1563(5) 0.0551(7) Uani 1 1 d . U . . .
C7A C 0.2440(5) 0.47700(16) -0.2405(5) 0.0589(12) Uani 1 1 d . U . . .
H7AA H 0.3037 0.4650 -0.2202 0.088 Uiso 1 1 calc GR . . . .
H7AB H 0.2352 0.4910 -0.2928 0.088 Uiso 1 1 calc GR . . . .
H7AC H 0.1896 0.4624 -0.2618 0.088 Uiso 1 1 calc GR . . . .
C8A C 0.1605(5) 0.51837(16) -0.1921(5) 0.0573(8) Uani 1 1 d . U . . .
C9A C 0.0882(5) 0.51757(17) -0.2843(5) 0.0616(8) Uani 1 1 d . U . . .
H9A H 0.0912 0.5032 -0.3287 0.074 Uiso 1 1 calc R . . . .
C10A C 0.0115(5) 0.53782(17) -0.3114(5) 0.0646(9) Uani 1 1 d . U . . .
H10A H -0.0398 0.5370 -0.3742 0.077 Uiso 1 1 calc R . . . .
C11A C 0.0091(5) 0.55876(17) -0.2493(5) 0.0639(9) Uani 1 1 d . U . . .
H11A H -0.0417 0.5736 -0.2680 0.077 Uiso 1 1 calc R . . . .
C12A C 0.0819(5) 0.55809(17) -0.1587(5) 0.0621(10) Uani 1 1 d . U . . .
H12A H 0.0805 0.5729 -0.1147 0.075 Uiso 1 1 calc R . . . .
C13A C 0.3391(5) 0.51746(16) -0.1186(5) 0.0555(7) Uani 1 1 d . U . . .
C14A C 0.4020(5) 0.51727(17) -0.1586(5) 0.0593(8) Uani 1 1 d . U . . .
H14A H 0.3925 0.5029 -0.2079 0.071 Uiso 1 1 calc R . . . .
C15A C 0.4784(5) 0.53817(17) -0.1256(5) 0.0622(8) Uani 1 1 d . U . . .
H15A H 0.5212 0.5383 -0.1527 0.075 Uiso 1 1 calc R . . . .
C16A C 0.4922(5) 0.55846(17) -0.0544(5) 0.0628(9) Uani 1 1 d . U . . .
H16A H 0.5433 0.5733 -0.0315 0.075 Uiso 1 1 calc R . . . .
C17A C 0.4297(5) 0.55668(17) -0.0170(5) 0.0615(10) Uani 1 1 d . U . . .
H17A H 0.4398 0.5705 0.0336 0.074 Uiso 1 1 calc R . . . .
C18A C 0.2700(5) 0.48733(16) 0.1624(5) 0.0545(7) Uani 1 1 d . U . . .
C19A C 0.2792(5) 0.46230(16) 0.2364(5) 0.0574(12) Uani 1 1 d . U . . .
H19A H 0.3329 0.4482 0.2480 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.2195 0.4501 0.2125 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.2910 0.4727 0.2959 0.086 Uiso 1 1 calc GR . . . .
C20A C 0.1811(5) 0.50807(16) 0.1379(5) 0.0573(8) Uani 1 1 d . U . . .
C21A C 0.1233(5) 0.50469(17) 0.1813(5) 0.0615(8) Uani 1 1 d . U . . .
H21A H 0.1375 0.4888 0.2280 0.074 Uiso 1 1 calc R . . . .
C22A C 0.0450(5) 0.52410(17) 0.1577(5) 0.0647(9) Uani 1 1 d . U . . .
H22A H 0.0053 0.5219 0.1878 0.078 Uiso 1 1 calc R . . . .
C23A C 0.0263(5) 0.54618(18) 0.0913(5) 0.0661(9) Uani 1 1 d . U . . .
H23A H -0.0286 0.5593 0.0718 0.079 Uiso 1 1 calc R . . . .
C24A C 0.0863(5) 0.54967(18) 0.0520(5) 0.0657(10) Uani 1 1 d . U . . .
H24A H 0.0744 0.5664 0.0083 0.079 Uiso 1 1 calc R . . . .
C25A C 0.3614(5) 0.50792(16) 0.2042(4) 0.0534(7) Uani 1 1 d . U . . .
C26A C 0.4391(5) 0.50164(16) 0.2908(4) 0.0552(8) Uani 1 1 d . U . . .
H26A H 0.4395 0.4833 0.3252 0.066 Uiso 1 1 calc R . . . .
C27A C 0.5163(5) 0.52206(16) 0.3273(5) 0.0554(8) Uani 1 1 d . U . . .
H27A H 0.5704 0.5178 0.3868 0.066 Uiso 1 1 calc R . . . .
C28A C 0.5140(5) 0.54813(16) 0.2776(4) 0.0537(8) Uani 1 1 d . U . . .
H28A H 0.5651 0.5629 0.3021 0.064 Uiso 1 1 calc R . . . .
C29A C 0.4362(4) 0.55252(16) 0.1915(4) 0.0518(9) Uani 1 1 d . U . . .
H29A H 0.4348 0.5708 0.1567 0.062 Uiso 1 1 calc R . . . .
C30A C 0.2577(4) 0.57988(14) 0.0204(4) 0.0372(12) Uani 1 1 d . U . . .
C31A C 0.2633(6) 0.6393(2) 0.0308(7) 0.0942(14) Uani 1 1 d . U . . .
C32A C 0.2357(6) 0.6554(2) 0.0894(7) 0.0955(14) Uani 1 1 d . U . . .
C33A C 0.2433(6) 0.6902(2) 0.0871(7) 0.0965(14) Uani 1 1 d . U . . .
H33A H 0.2273 0.7033 0.1262 0.116 Uiso 1 1 calc R . . . .
C34A C 0.2728(6) 0.7021(2) 0.0293(7) 0.0977(14) Uani 1 1 d . U . . .
H34A H 0.2735 0.7244 0.0259 0.117 Uiso 1 1 calc R . . . .
C35A C 0.3005(6) 0.6873(2) -0.0225(7) 0.0972(14) Uani 1 1 d . U . . .
H35A H 0.3234 0.6990 -0.0589 0.117 Uiso 1 1 calc R . . . .
C36A C 0.2990(6) 0.6557(2) -0.0285(7) 0.0956(14) Uani 1 1 d . U . . .
C37A C 0.2031(6) 0.6376(2) 0.1424(7) 0.0992(18) Uani 1 1 d . U . . .
H37A H 0.1449 0.6261 0.0995 0.149 Uiso 1 1 calc GR . . . .
H37B H 0.1885 0.6516 0.1831 0.149 Uiso 1 1 calc GR . . . .
H37C H 0.2531 0.6226 0.1819 0.149 Uiso 1 1 calc GR . . . .
C38A C 0.3314(6) 0.6384(2) -0.0868(7) 0.0960(18) Uani 1 1 d . U . . .
H38A H 0.3864 0.6252 -0.0462 0.144 Uiso 1 1 calc GR . . . .
H38B H 0.3506 0.6532 -0.1222 0.144 Uiso 1 1 calc GR . . . .
H38C H 0.2790 0.6250 -0.1314 0.144 Uiso 1 1 calc GR . . . .
Co1B Co -0.22790(5) 0.71336(2) -0.46246(5) 0.0384(2) Uani 1 1 d . . . . .
N1B N -0.2288(3) 0.75963(11) -0.4621(3) 0.0386(10) Uani 1 1 d . . . . .
N2B N -0.1659(4) 0.71623(13) -0.5626(4) 0.0536(13) Uani 1 1 d . . . . .
N3B N -0.0913(4) 0.71418(11) -0.3637(3) 0.0433(11) Uani 1 1 d . . . . .
N4B N -0.2940(3) 0.71498(11) -0.3662(3) 0.0429(11) Uani 1 1 d . . . . .
N5B N -0.3652(3) 0.71346(11) -0.5627(3) 0.0428(11) Uani 1 1 d . . . . .
N6B N -0.2247(4) 0.64239(12) -0.4694(4) 0.0498(12) Uani 1 1 d . . . . .
C1B C -0.1518(5) 0.77610(17) -0.4564(5) 0.0594(8) Uani 1 1 d . U . . .
C2B C -0.1516(5) 0.80871(16) -0.4559(5) 0.0596(8) Uani 1 1 d . U . . .
H2B H -0.0984 0.8200 -0.4539 0.072 Uiso 1 1 calc R . . . .
C3B C -0.2271(5) 0.82431(17) -0.4581(5) 0.0595(8) Uani 1 1 d . U . . .
H3B H -0.2264 0.8466 -0.4562 0.071 Uiso 1 1 calc R . . . .
C4B C -0.3052(5) 0.80833(16) -0.4630(5) 0.0579(8) Uani 1 1 d . U . . .
H4B H -0.3584 0.8194 -0.4644 0.069 Uiso 1 1 calc R . . . .
C5B C -0.3052(5) 0.77544(16) -0.4660(5) 0.0563(7) Uani 1 1 d . U . . .
C6B C -0.0667(5) 0.75773(17) -0.4531(5) 0.0618(7) Uani 1 1 d . U . . .
C7B C 0.0139(5) 0.77992(17) -0.4428(5) 0.0640(12) Uani 1 1 d . U . . .
H7BA H 0.0673 0.7677 -0.4417 0.096 Uiso 1 1 calc GR . . . .
H7BB H 0.0363 0.7918 -0.3836 0.096 Uiso 1 1 calc GR . . . .
H7BC H -0.0102 0.7945 -0.4966 0.096 Uiso 1 1 calc GR . . . .
C8B C -0.0293(5) 0.73562(17) -0.3675(5) 0.0629(8) Uani 1 1 d . U . . .
C9B C 0.0646(5) 0.73699(18) -0.2979(5) 0.0661(8) Uani 1 1 d . U . . .
H9B H 0.1081 0.7517 -0.3022 0.079 Uiso 1 1 calc R . . . .
C10B C 0.0950(5) 0.71667(17) -0.2214(6) 0.0673(9) Uani 1 1 d . U . . .
H10B H 0.1587 0.7182 -0.1710 0.081 Uiso 1 1 calc R . . . .
C11B C 0.0341(5) 0.69439(17) -0.2178(5) 0.0647(9) Uani 1 1 d . U . . .
H11B H 0.0547 0.6799 -0.1666 0.078 Uiso 1 1 calc R . . . .
C12B C -0.0574(5) 0.69370(17) -0.2904(5) 0.0616(10) Uani 1 1 d . U . . .
H12B H -0.0998 0.6779 -0.2894 0.074 Uiso 1 1 calc R . . . .
C13B C -0.0987(5) 0.73878(18) -0.5439(5) 0.0652(8) Uani 1 1 d . U . . .
C14B C -0.0601(6) 0.74314(19) -0.6062(5) 0.0705(8) Uani 1 1 d . U . . .
H14B H -0.0140 0.7591 -0.5963 0.085 Uiso 1 1 calc R . . . .
C15B C -0.0932(6) 0.72243(19) -0.6855(6) 0.0732(9) Uani 1 1 d . U . . .
H15B H -0.0676 0.7249 -0.7288 0.088 Uiso 1 1 calc R . . . .
C16B C -0.1566(6) 0.7004(2) -0.7020(6) 0.0725(10) Uani 1 1 d . U . . .
H16B H -0.1771 0.6870 -0.7557 0.087 Uiso 1 1 calc R . . . .
C17B C -0.1918(6) 0.69755(19) -0.6389(5) 0.0711(11) Uani 1 1 d . U . . .
H17B H -0.2374 0.6814 -0.6492 0.085 Uiso 1 1 calc R . . . .
C18B C -0.3910(5) 0.75684(16) -0.4737(5) 0.0573(7) Uani 1 1 d . U . . .
C19B C -0.4731(5) 0.77920(16) -0.4853(5) 0.0604(12) Uani 1 1 d . U . . .
H19D H -0.4533 0.7915 -0.4271 0.091 Uiso 1 1 calc GR . . . .
H19E H -0.5304 0.7669 -0.4974 0.091 Uiso 1 1 calc GR . . . .
H19F H -0.4879 0.7934 -0.5388 0.091 Uiso 1 1 calc GR . . . .
C20B C -0.3633(5) 0.73621(16) -0.3854(5) 0.0576(7) Uani 1 1 d . U . . .
C21B C -0.4086(5) 0.73843(17) -0.3275(5) 0.0602(8) Uani 1 1 d . U . . .
H21B H -0.4578 0.7536 -0.3412 0.072 Uiso 1 1 calc R . . . .
C22B C -0.3828(5) 0.71925(16) -0.2532(5) 0.0616(8) Uani 1 1 d . U . . .
H22B H -0.4131 0.7211 -0.2136 0.074 Uiso 1 1 calc R . . . .
C23B C -0.3124(5) 0.69677(17) -0.2333(5) 0.0618(9) Uani 1 1 d . U . . .
H23B H -0.2937 0.6829 -0.1808 0.074 Uiso 1 1 calc R . . . .
C24B C -0.2709(5) 0.69529(17) -0.2919(5) 0.0605(10) Uani 1 1 d . U . . .
H24B H -0.2234 0.6797 -0.2800 0.073 Uiso 1 1 calc R . . . .
C25B C -0.4260(5) 0.73560(16) -0.5615(5) 0.0589(8) Uani 1 1 d . U . . .
C26B C -0.5185(5) 0.73785(17) -0.6365(5) 0.0625(8) Uani 1 1 d . U . . .
H26B H -0.5608 0.7538 -0.6361 0.075 Uiso 1 1 calc R . . . .
C27B C -0.5489(5) 0.71718(16) -0.7111(5) 0.0638(9) Uani 1 1 d . U . . .
H27B H -0.6111 0.7193 -0.7636 0.077 Uiso 1 1 calc R . . . .
C28B C -0.4895(5) 0.69372(17) -0.7094(5) 0.0625(9) Uani 1 1 d . U . . .
H28B H -0.5103 0.6785 -0.7586 0.075 Uiso 1 1 calc R . . . .
C29B C -0.3985(5) 0.69269(17) -0.6347(5) 0.0603(10) Uani 1 1 d . U . . .
H29B H -0.3567 0.6764 -0.6336 0.072 Uiso 1 1 calc R . . . .
C30B C -0.2256(4) 0.66961(14) -0.4647(4) 0.0429(13) Uani 1 1 d . U . . .
C31B C -0.2263(5) 0.60961(16) -0.4799(5) 0.0594(8) Uani 1 1 d . U . . .
C32B C -0.2866(5) 0.59219(16) -0.4555(5) 0.0604(8) Uani 1 1 d . U . . .
C33B C -0.2891(5) 0.56001(16) -0.4717(5) 0.0618(9) Uani 1 1 d . U . . .
H33B H -0.3296 0.5470 -0.4568 0.074 Uiso 1 1 calc R . . . .
C34B C -0.2350(5) 0.54678(17) -0.5082(5) 0.0628(9) Uani 1 1 d . U . . .
H34B H -0.2380 0.5247 -0.5175 0.075 Uiso 1 1 calc R . . . .
C35B C -0.1771(5) 0.56391(16) -0.5319(5) 0.0621(9) Uani 1 1 d . U . . .
H35B H -0.1405 0.5538 -0.5578 0.074 Uiso 1 1 calc R . . . .
C36B C -0.1703(5) 0.59644(16) -0.5186(5) 0.0605(8) Uani 1 1 d . U . . .
C37B C -0.3433(5) 0.60778(17) -0.4141(5) 0.0632(13) Uani 1 1 d . U . . .
H37D H -0.2999 0.6150 -0.3497 0.095 Uiso 1 1 calc GR . . . .
H37E H -0.3897 0.5928 -0.4118 0.095 Uiso 1 1 calc GR . . . .
H37F H -0.3778 0.6258 -0.4534 0.095 Uiso 1 1 calc GR . . . .
C38B C -0.1088(5) 0.61578(16) -0.5448(5) 0.0645(13) Uani 1 1 d . U . . .
H38D H -0.1478 0.6253 -0.6072 0.097 Uiso 1 1 calc GR . . . .
H38E H -0.0588 0.6026 -0.5472 0.097 Uiso 1 1 calc GR . . . .
H38F H -0.0787 0.6324 -0.4975 0.097 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.4286(6) 0.5431(2) 0.4906(4) 0.108(3) Uani 0.5 1 d . . P A 2
Cl2 Cl 0.2962(5) 0.57684(18) 0.3227(4) 0.141(2) Uani 0.5 1 d . . P A 2
C1S C 0.329(3) 0.5688(10) 0.435(2) 0.17(2) Uani 0.5 1 d . U P A 2
H1SA H 0.2734 0.5594 0.4392 0.207 Uiso 0.5 1 calc R . P A 2
H1SB H 0.3446 0.5889 0.4707 0.207 Uiso 0.5 1 calc R . P A 2
P1 P 0.2861(3) 0.70604(5) -0.3345(2) 0.1019(10) Uani 1 1 d . . . . .
F1 F 0.2751(5) 0.73612(13) -0.2810(6) 0.138(3) Uani 1 1 d . . . . .
F2 F 0.2310(9) 0.68635(18) -0.2984(8) 0.225(6) Uani 1 1 d . . . . .
F3 F 0.2975(6) 0.67547(14) -0.3855(5) 0.153(3) Uani 1 1 d . . . . .
F4 F 0.3584(5) 0.72517(18) -0.3547(5) 0.140(2) Uani 1 1 d . . . . .
F5 F 0.2037(6) 0.71734(16) -0.4245(6) 0.172(4) Uani 1 1 d . . . . .
F6 F 0.3858(8) 0.69665(17) -0.2357(5) 0.182(4) Uani 1 1 d . . . . .
P2 P -0.08843(12) 0.62577(3) -0.11573(11) 0.0437(4) Uani 1 1 d . . . . .
F7 F -0.1123(3) 0.62631(8) -0.2244(3) 0.0637(10) Uani 1 1 d . . . . .
F8 F -0.0871(3) 0.66347(8) -0.1148(3) 0.0605(10) Uani 1 1 d . . . . .
F9 F -0.0645(4) 0.62527(9) -0.0076(3) 0.0806(13) Uani 1 1 d . . . . .
F10 F -0.0886(3) 0.58817(8) -0.1171(3) 0.0586(9) Uani 1 1 d . . . . .
F11 F 0.0232(3) 0.62545(9) -0.0870(3) 0.0650(10) Uani 1 1 d . . . . .
F12 F -0.1995(3) 0.62609(9) -0.1455(4) 0.0773(13) Uani 1 1 d . . . . .
P3 P 0.62006(13) 0.62500(4) 0.17929(12) 0.0493(4) Uani 1 1 d . . . . .
F13 F 0.5087(3) 0.62563(10) 0.1524(3) 0.0798(12) Uani 1 1 d . . . . .
F14 F 0.6135(3) 0.58771(9) 0.1726(3) 0.0716(11) Uani 1 1 d . . . . .
F15 F 0.7295(3) 0.62412(13) 0.2043(4) 0.1015(17) Uani 1 1 d . . . . .
F16 F 0.6222(4) 0.66254(9) 0.1838(3) 0.0838(14) Uani 1 1 d . . . . .
F17 F 0.6449(3) 0.62400(10) 0.2880(3) 0.0766(12) Uani 1 1 d . . . . .
F18 F 0.5948(4) 0.62642(10) 0.0706(3) 0.0937(16) Uani 1 1 d . . . . .
P4 P 0.3490(4) 0.53992(10) 0.4532(3) 0.0667(10) Uani 0.5 1 d . . P B 1
F19 F 0.4469(19) 0.5546(6) 0.499(3) 0.256(19) Uani 0.5 1 d . . P B 1
F20 F 0.3534(10) 0.5312(3) 0.5526(8) 0.118(4) Uani 0.5 1 d . . P B 1
F21 F 0.2433(9) 0.5239(3) 0.4064(10) 0.122(4) Uani 0.5 1 d . . P B 1
F22 F 0.3294(10) 0.5467(3) 0.3487(8) 0.117(4) Uani 0.5 1 d . . P B 1
F23 F 0.3947(9) 0.5067(2) 0.4523(7) 0.097(3) Uani 0.5 1 d . . P B 1
F24 F 0.3035(11) 0.5732(3) 0.4574(11) 0.096(4) Uani 0.5 1 d . . P B 1
P4B P 0.0982(4) 0.53885(8) -0.5327(3) 0.0645(10) Uani 0.5 1 d . . P C 2
F19B F 0.1958(9) 0.5305(2) -0.4428(7) 0.103(4) Uani 0.5 1 d . . P C 2
F20B F 0.0580(7) 0.5070(2) -0.5182(6) 0.085(3) Uani 0.5 1 d . . P C 2
F21B F 0.0143(7) 0.54841(19) -0.6156(9) 0.093(3) Uani 0.5 1 d . . P C 2
F22B F 0.1489(8) 0.5711(2) -0.5433(10) 0.110(4) Uani 0.5 1 d . . P C 2
F23B F 0.0719(8) 0.5550(2) -0.4682(8) 0.098(3) Uani 0.5 1 d . . P C 2
F24B F 0.1402(8) 0.5208(2) -0.5975(7) 0.096(3) Uani 0.5 1 d . . P C 2


_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
Co1A N1A 1.969(4) . ?
Co1A N2A 2.123(5) . ?
Co1A N3A 2.060(5) . ?
Co1A N4A 2.138(5) . ?
Co1A N5A 2.078(4) . ?
Co1A C30A 1.884(6) . ?
N1A C1A 1.364(8) . ?
N1A C5A 1.364(8) . ?
N2A C13A 1.332(8) . ?
N2A C17A 1.346(8) . ?
N3A C8A 1.342(8) . ?
N3A C12A 1.336(8) . ?
N4A C20A 1.350(8) . ?
N4A C24A 1.342(9) . ?
N5A C25A 1.341(7) . ?
N5A C29A 1.329(7) . ?
N6A C30A 1.162(7) . ?
N6A C31A 1.371(10) . ?
C1A C2A 1.374(9) . ?
C1A C6A 1.520(9) . ?
C2A C3A 1.380(9) . ?
C3A C4A 1.362(10) . ?
C4A C5A 1.372(9) . ?
C5A C18A 1.527(10) . ?
C6A C7A 1.548(9) . ?
C6A C8A 1.545(9) . ?
C6A C13A 1.526(10) . ?
C8A C9A 1.378(9) . ?
C9A C10A 1.376(9) . ?
C10A C11A 1.344(10) . ?
C11A C12A 1.363(10) . ?
C13A C14A 1.399(9) . ?
C14A C15A 1.385(10) . ?
C15A C16A 1.359(10) . ?
C16A C17A 1.362(10) . ?
C18A C19A 1.543(8) . ?
C18A C20A 1.539(10) . ?
C18A C25A 1.543(9) . ?
C20A C21A 1.377(9) . ?
C21A C22A 1.381(10) . ?
C22A C23A 1.340(10) . ?
C23A C24A 1.356(10) . ?
C25A C26A 1.378(9) . ?
C26A C27A 1.381(9) . ?
C27A C28A 1.352(9) . ?
C28A C29A 1.361(9) . ?
C31A C32A 1.375(14) . ?
C31A C36A 1.476(15) . ?
C32A C33A 1.489(13) . ?
C32A C37A 1.394(14) . ?
C33A C34A 1.306(14) . ?
C34A C35A 1.261(14) . ?
C35A C36A 1.347(12) . ?
C36A C38A 1.449(13) . ?
Co1B N1B 1.968(5) . ?
Co1B N2B 2.219(5) . ?
Co1B N3B 1.986(5) . ?
Co1B N4B 2.211(5) . ?
Co1B N5B 2.001(5) . ?
Co1B C30B 1.862(6) . ?
N1B C1B 1.362(8) . ?
N1B C5B 1.350(8) . ?
N2B C13B 1.352(9) . ?
N2B C17B 1.347(9) . ?
N3B C8B 1.355(8) . ?
N3B C12B 1.351(8) . ?
N4B C20B 1.335(8) . ?
N4B C24B 1.353(8) . ?
N5B C25B 1.346(8) . ?
N5B C29B 1.345(8) . ?
N6B C30B 1.160(7) . ?
N6B C31B 1.403(9) . ?
C1B C2B 1.387(9) . ?
C1B C6B 1.526(10) . ?
C2B C3B 1.344(9) . ?
C3B C4B 1.370(9) . ?
C4B C5B 1.400(9) . ?
C5B C18B 1.517(9) . ?
C6B C7B 1.525(9) . ?
C6B C8B 1.531(9) . ?
C6B C13B 1.521(10) . ?
C8B C9B 1.375(10) . ?
C9B C10B 1.384(10) . ?
C10B C11B 1.366(10) . ?
C11B C12B 1.363(10) . ?
C13B C14B 1.392(10) . ?
C14B C15B 1.424(11) . ?
C15B C16B 1.301(11) . ?
C16B C17B 1.356(10) . ?
C18B C19B 1.542(9) . ?
C18B C20B 1.537(10) . ?
C18B C25B 1.535(9) . ?
C20B C21B 1.403(9) . ?
C21B C22B 1.335(10) . ?
C22B C23B 1.382(10) . ?
C23B C24B 1.364(9) . ?
C25B C26B 1.392(10) . ?
C26B C27B 1.372(10) . ?
C27B C28B 1.357(10) . ?
C28B C29B 1.371(10) . ?
C31B C32B 1.391(10) . ?
C31B C36B 1.402(10) . ?
C32B C33B 1.389(9) . ?
C32B C37B 1.485(10) . ?
C33B C34B 1.354(10) . ?
C34B C35B 1.347(10) . ?
C35B C36B 1.396(9) . ?
C36B C38B 1.467(10) . ?
Cl1 C1S 1.77(3) . ?
Cl2 C1S 1.65(3) . ?
P1 F1 1.590(6) . ?
P1 F2 1.495(7) . ?
P1 F3 1.585(6) . ?
P1 F4 1.546(7) . ?
P1 F5 1.495(8) . ?
P1 F6 1.673(9) . ?
P2 F7 1.589(4) . ?
P2 F8 1.603(4) . ?
P2 F9 1.580(4) . ?
P2 F10 1.599(4) . ?
P2 F11 1.593(4) . ?
P2 F12 1.579(4) . ?
P3 F13 1.595(5) . ?
P3 F14 1.589(4) . ?
P3 F15 1.573(5) . ?
P3 F16 1.598(4) . ?
P3 F17 1.586(4) . ?
P3 F18 1.585(5) . ?
P4 F19 1.50(3) . ?
P4 F20 1.593(12) . ?
P4 F21 1.620(13) . ?
P4 F22 1.571(11) . ?
P4 F23 1.587(10) . ?
P4 F24 1.600(14) . ?
P4B F19B 1.577(12) . ?
P4B F20B 1.556(10) . ?
P4B F21B 1.424(12) . ?
P4B F22B 1.633(10) . ?
P4B F23B 1.445(12) . ?
P4B F24B 1.648(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Co1A N2A 87.76(18) . . ?
N1A Co1A N3A 89.06(18) . . ?
N1A Co1A N4A 87.73(19) . . ?
N1A Co1A N5A 90.01(17) . . ?
N2A Co1A N4A 175.44(19) . . ?
N3A Co1A N2A 83.35(17) . . ?
N3A Co1A N4A 97.21(18) . . ?
N3A Co1A N5A 179.01(19) . . ?
N5A Co1A N2A 96.27(17) . . ?
N5A Co1A N4A 83.09(18) . . ?
C30A Co1A N1A 179.5(2) . . ?
C30A Co1A N2A 92.0(2) . . ?
C30A Co1A N3A 90.4(2) . . ?
C30A Co1A N4A 92.5(2) . . ?
C30A Co1A N5A 90.5(2) . . ?
C1A N1A Co1A 120.1(4) . . ?
C5A N1A Co1A 121.0(4) . . ?
C5A N1A C1A 119.0(5) . . ?
C13A N2A Co1A 118.6(4) . . ?
C13A N2A C17A 118.4(6) . . ?
C17A N2A Co1A 123.0(4) . . ?
C8A N3A Co1A 120.1(4) . . ?
C12A N3A Co1A 122.1(4) . . ?
C12A N3A C8A 117.8(6) . . ?
C20A N4A Co1A 117.7(4) . . ?
C24A N4A Co1A 124.1(4) . . ?
C24A N4A C20A 118.1(6) . . ?
C25A N5A Co1A 118.5(4) . . ?
C29A N5A Co1A 123.0(4) . . ?
C29A N5A C25A 118.0(5) . . ?
C30A N6A C31A 178.5(6) . . ?
N1A C1A C2A 120.3(6) . . ?
N1A C1A C6A 118.5(6) . . ?
C2A C1A C6A 121.2(6) . . ?
C1A C2A C3A 120.4(7) . . ?
C4A C3A C2A 119.1(7) . . ?
C3A C4A C5A 120.0(6) . . ?
N1A C5A C4A 121.3(6) . . ?
N1A C5A C18A 117.1(6) . . ?
C4A C5A C18A 121.6(6) . . ?
C1A C6A C7A 111.1(6) . . ?
C1A C6A C8A 109.2(5) . . ?
C1A C6A C13A 110.3(5) . . ?
C8A C6A C7A 109.0(5) . . ?
C13A C6A C7A 109.0(6) . . ?
C13A C6A C8A 108.2(6) . . ?
N3A C8A C6A 116.8(5) . . ?
N3A C8A C9A 120.8(6) . . ?
C9A C8A C6A 122.4(6) . . ?
C10A C9A C8A 119.2(7) . . ?
C11A C10A C9A 120.2(7) . . ?
C10A C11A C12A 117.9(7) . . ?
N3A C12A C11A 123.8(7) . . ?
N2A C13A C6A 117.6(6) . . ?
N2A C13A C14A 120.2(6) . . ?
C14A C13A C6A 122.2(6) . . ?
C15A C14A C13A 119.5(7) . . ?
C16A C15A C14A 119.9(7) . . ?
C15A C16A C17A 117.3(7) . . ?
N2A C17A C16A 124.6(7) . . ?
C5A C18A C19A 109.2(6) . . ?
C5A C18A C20A 109.6(5) . . ?
C5A C18A C25A 109.6(5) . . ?
C19A C18A C25A 108.9(5) . . ?
C20A C18A C19A 110.0(5) . . ?
C20A C18A C25A 109.6(6) . . ?
N4A C20A C18A 117.3(6) . . ?
N4A C20A C21A 119.9(6) . . ?
C21A C20A C18A 122.8(6) . . ?
C20A C21A C22A 120.7(7) . . ?
C23A C22A C21A 118.4(7) . . ?
C22A C23A C24A 119.6(7) . . ?
N4A C24A C23A 123.2(7) . . ?
N5A C25A C18A 117.1(5) . . ?
N5A C25A C26A 120.5(6) . . ?
C26A C25A C18A 122.4(6) . . ?
C25A C26A C27A 119.8(6) . . ?
C28A C27A C26A 119.3(6) . . ?
C27A C28A C29A 118.0(6) . . ?
N5A C29A C28A 124.2(6) . . ?
N6A C30A Co1A 177.3(5) . . ?
N6A C31A C32A 121.8(10) . . ?
N6A C31A C36A 116.2(9) . . ?
C32A C31A C36A 122.0(9) . . ?
C31A C32A C33A 115.1(11) . . ?
C31A C32A C37A 117.3(9) . . ?
C37A C32A C33A 127.6(10) . . ?
C34A C33A C32A 117.3(11) . . ?
C35A C34A C33A 127.5(11) . . ?
C34A C35A C36A 122.8(13) . . ?
C35A C36A C31A 115.2(10) . . ?
C35A C36A C38A 123.6(11) . . ?
C38A C36A C31A 121.2(9) . . ?
N1B Co1B N2B 87.3(2) . . ?
N1B Co1B N3B 89.23(18) . . ?
N1B Co1B N4B 87.75(18) . . ?
N1B Co1B N5B 89.65(18) . . ?
N3B Co1B N2B 84.0(2) . . ?
N3B Co1B N4B 97.57(19) . . ?
N3B Co1B N5B 178.81(19) . . ?
N4B Co1B N2B 174.79(19) . . ?
N5B Co1B N2B 95.5(2) . . ?
N5B Co1B N4B 82.80(19) . . ?
C30B Co1B N1B 178.6(2) . . ?
C30B Co1B N2B 91.3(2) . . ?
C30B Co1B N3B 90.5(2) . . ?
C30B Co1B N4B 93.7(2) . . ?
C30B Co1B N5B 90.6(2) . . ?
C1B N1B Co1B 120.5(4) . . ?
C5B N1B Co1B 120.3(4) . . ?
C5B N1B C1B 119.2(5) . . ?
C13B N2B Co1B 115.9(4) . . ?
C17B N2B Co1B 124.4(5) . . ?
C17B N2B C13B 119.6(6) . . ?
C8B N3B Co1B 120.7(4) . . ?
C12B N3B Co1B 121.4(4) . . ?
C12B N3B C8B 117.9(6) . . ?
C20B N4B Co1B 117.1(4) . . ?
C20B N4B C24B 118.6(6) . . ?
C24B N4B Co1B 124.2(4) . . ?
C25B N5B Co1B 119.9(4) . . ?
C29B N5B Co1B 121.8(4) . . ?
C29B N5B C25B 118.2(6) . . ?
C30B N6B C31B 177.2(6) . . ?
N1B C1B C2B 120.9(6) . . ?
N1B C1B C6B 118.2(6) . . ?
C2B C1B C6B 120.8(6) . . ?
C3B C2B C1B 119.6(7) . . ?
C2B C3B C4B 120.7(7) . . ?
C3B C4B C5B 118.9(7) . . ?
N1B C5B C4B 120.7(6) . . ?
N1B C5B C18B 118.7(6) . . ?
C4B C5B C18B 120.6(6) . . ?
C1B C6B C7B 110.8(6) . . ?
C1B C6B C8B 108.3(6) . . ?
C7B C6B C8B 109.1(6) . . ?
C13B C6B C1B 109.8(6) . . ?
C13B C6B C7B 108.8(6) . . ?
C13B C6B C8B 109.9(6) . . ?
N3B C8B C6B 117.8(6) . . ?
N3B C8B C9B 121.1(6) . . ?
C9B C8B C6B 121.1(6) . . ?
C8B C9B C10B 119.1(7) . . ?
C11B C10B C9B 120.4(7) . . ?
C12B C11B C10B 117.6(7) . . ?
N3B C12B C11B 123.8(7) . . ?
N2B C13B C6B 117.7(6) . . ?
N2B C13B C14B 119.3(7) . . ?
C14B C13B C6B 122.9(7) . . ?
C13B C14B C15B 116.5(7) . . ?
C16B C15B C14B 123.7(8) . . ?
C15B C16B C17B 116.7(8) . . ?
N2B C17B C16B 124.0(8) . . ?
C5B C18B C19B 110.5(6) . . ?
C5B C18B C20B 111.1(6) . . ?
C5B C18B C25B 108.1(6) . . ?
C20B C18B C19B 109.2(6) . . ?
C25B C18B C19B 109.1(6) . . ?
C25B C18B C20B 109.0(6) . . ?
N4B C20B C18B 116.8(6) . . ?
N4B C20B C21B 120.1(6) . . ?
C21B C20B C18B 123.1(6) . . ?
C22B C21B C20B 120.1(7) . . ?
C21B C22B C23B 120.5(7) . . ?
C24B C23B C22B 117.4(7) . . ?
N4B C24B C23B 123.2(7) . . ?
N5B C25B C18B 117.9(6) . . ?
N5B C25B C26B 120.0(6) . . ?
C26B C25B C18B 122.1(6) . . ?
C27B C26B C25B 120.3(7) . . ?
C28B C27B C26B 119.6(7) . . ?
C27B C28B C29B 118.0(7) . . ?
N5B C29B C28B 123.7(7) . . ?
N6B C30B Co1B 177.5(5) . . ?
C32B C31B N6B 118.3(6) . . ?
C32B C31B C36B 123.7(7) . . ?
C36B C31B N6B 118.0(6) . . ?
C31B C32B C37B 120.7(6) . . ?
C33B C32B C31B 115.9(7) . . ?
C33B C32B C37B 123.4(7) . . ?
C34B C33B C32B 121.3(7) . . ?
C35B C34B C33B 122.2(7) . . ?
C34B C35B C36B 120.5(7) . . ?
C31B C36B C38B 121.9(6) . . ?
C35B C36B C31B 116.3(7) . . ?
C35B C36B C38B 121.8(7) . . ?
Cl2 C1S Cl1 115.5(16) . . ?
F1 P1 F6 88.6(4) . . ?
F2 P1 F1 91.1(4) . . ?
F2 P1 F3 87.7(4) . . ?
F2 P1 F4 169.9(7) . . ?
F2 P1 F5 98.6(7) . . ?
F2 P1 F6 87.8(6) . . ?
F3 P1 F1 178.4(4) . . ?
F3 P1 F6 90.4(4) . . ?
F4 P1 F1 87.7(4) . . ?
F4 P1 F3 93.3(4) . . ?
F4 P1 F6 82.1(5) . . ?
F5 P1 F1 89.6(4) . . ?
F5 P1 F3 91.5(4) . . ?
F5 P1 F4 91.4(5) . . ?
F5 P1 F6 173.4(5) . . ?
F7 P2 F8 89.5(2) . . ?
F7 P2 F10 90.1(2) . . ?
F7 P2 F11 89.2(2) . . ?
F9 P2 F7 179.9(3) . . ?
F9 P2 F8 90.4(2) . . ?
F9 P2 F10 90.0(2) . . ?
F9 P2 F11 90.7(3) . . ?
F10 P2 F8 179.2(2) . . ?
F11 P2 F8 89.9(2) . . ?
F11 P2 F10 89.4(2) . . ?
F12 P2 F7 90.1(3) . . ?
F12 P2 F8 90.1(2) . . ?
F12 P2 F9 90.0(3) . . ?
F12 P2 F10 90.6(2) . . ?
F12 P2 F11 179.3(3) . . ?
F13 P3 F16 89.6(3) . . ?
F14 P3 F13 88.3(2) . . ?
F14 P3 F16 177.8(3) . . ?
F15 P3 F13 179.1(3) . . ?
F15 P3 F14 91.3(3) . . ?
F15 P3 F16 90.8(3) . . ?
F15 P3 F17 92.0(3) . . ?
F15 P3 F18 88.3(3) . . ?
F17 P3 F13 88.8(3) . . ?
F17 P3 F14 91.3(2) . . ?
F17 P3 F16 89.3(2) . . ?
F18 P3 F13 91.0(3) . . ?
F18 P3 F14 89.4(2) . . ?
F18 P3 F16 90.0(2) . . ?
F18 P3 F17 179.3(3) . . ?
F19 P4 F20 93.1(16) . . ?
F19 P4 F21 178.7(16) . . ?
F19 P4 F22 95.2(16) . . ?
F19 P4 F23 90.6(11) . . ?
F19 P4 F24 89.3(11) . . ?
F20 P4 F21 85.6(8) . . ?
F20 P4 F24 88.9(7) . . ?
F22 P4 F20 171.7(9) . . ?
F22 P4 F21 86.2(8) . . ?
F22 P4 F23 91.2(6) . . ?
F22 P4 F24 90.5(7) . . ?
F23 P4 F20 89.3(6) . . ?
F23 P4 F21 89.5(7) . . ?
F23 P4 F24 178.2(7) . . ?
F24 P4 F21 90.5(8) . . ?
F19B P4B F22B 88.2(6) . . ?
F19B P4B F24B 87.7(6) . . ?
F20B P4B F19B 87.7(5) . . ?
F20B P4B F22B 175.5(7) . . ?
F20B P4B F24B 89.6(6) . . ?
F21B P4B F19B 175.2(6) . . ?
F21B P4B F20B 97.0(6) . . ?
F21B P4B F22B 87.1(6) . . ?
F21B P4B F23B 94.4(7) . . ?
F21B P4B F24B 91.2(6) . . ?
F22B P4B F24B 88.5(6) . . ?
F23B P4B F19B 86.6(6) . . ?
F23B P4B F20B 92.3(6) . . ?
F23B P4B F22B 89.2(6) . . ?
F23B P4B F24B 173.9(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.265 0.140 -0.014 508.0 170.6 ?
2 -0.265 0.360 0.486 508.0 170.7 ?
3 0.265 0.640 0.514 508.0 171.0 ?
4 0.265 0.860 0.014 508.0 171.1 ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id Co(II)
_olex2_submission_special_instructions 'No special instructions were received'
