# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2pf6-i
_audit_block_doi                 10.5517/ccdc.csd.cc21n7zy
_database_code_depnum_ccdc_archive 'CCDC 1896300'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H29 Co N4 O2, F6 P'
_chemical_formula_sum            'C28 H29 Co F6 N4 O2 P'
_chemical_properties_physical    paramagnetic
_chemical_formula_weight         657.45

_exptl_crystal_recrystallization_method 'Crystallised from toluene'
_chemical_melting_point          ?
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear reddish orange'
_diffrn_ambient_temperature      130.01(10)
_chemical_oxdiff_formula         CoC28H29N4O2PF6
_chemical_oxdiff_usercomment     'Red-orange prism shaped crystals from toluene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   9.56610(10)
_cell_length_b                   14.0025(2)
_cell_length_c                   21.2941(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9290(10)
_cell_angle_gamma                90
_cell_volume                     2841.78(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8756
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      73.9260
_cell_measurement_theta_min      4.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1348
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 3 0.1255
-1 -9 2 0.1511
6 0 -3 0.1125
0 9 -1 0.1638
-6 3 -1 0.1695
0 0 14 0.0561
6 -3 1 0.1412
0 0 -14 0.0659
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.1307 -0.3531 3.2883 0.3387 -0.0803 0.9375
-1.3693 -8.7668 2.2443 0.9698 -0.2324 -0.0740
6.1365 0.1710 -3.2596 -0.3202 0.0759 -0.9443
-0.1561 9.0303 -1.4872 -0.9217 0.2211 0.3187
-5.8342 2.6684 -1.3259 -0.0946 -0.2650 0.9596
0.0880 0.4265 13.7385 0.3313 0.9373 0.1079
5.8554 -2.6894 0.9975 0.0870 0.2433 -0.9660
-0.1911 -0.3778 -13.7170 -0.3319 -0.9390 -0.0905

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20711
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.048
_diffrn_reflns_theta_min         3.782
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -20.00   1.00    1.00    --  -41.87 -57.00 120.00   90
  2  ω    -86.00 -48.00   1.00    1.00    --  -41.87 125.00 -30.00   38
  3  ω    -68.00  31.00   1.00    1.00    --  -41.87  57.00 -90.00   99
  4  ω    -49.00  32.00   1.00    1.00    --  -41.87  38.00  60.00   81
  5  ω      3.00  30.00   1.00    1.00    --   41.87 -99.00 -30.00   27
  6  ω     35.00  79.00   1.00    7.28    --  105.57 -30.00 -90.00   44
  7  ω     32.00  91.00   1.00    7.28    --  105.57 -30.00-150.00   59
  8  ω     48.00 105.00   1.00    7.28    --  105.57 -94.00  60.00   57
  9  ω     34.00  90.00   1.00    7.28    --  105.57-125.00  60.00   56
 10  ω     87.00 114.00   1.00    7.28    --  105.57-121.00-153.00   27
 11  ω     26.00  83.00   1.00    7.28    --  105.57 -94.00 150.00   57
 12  ω    105.00 160.00   1.00    7.28    --  105.57  45.00 120.00   55
 13  ω     80.00 171.00   1.00    7.28    --  105.57  45.00-120.00   91
 14  ω     34.00  88.00   1.00    7.28    --  105.57 -45.00  30.00   54
 15  ω     55.00  84.00   1.00    7.28    --  105.57 -30.00 -30.00   29
 16  ω     91.00 135.00   1.00    7.28    --  105.57-152.00  46.00   44
 17  ω     40.00  66.00   1.00    7.28    --  105.57-152.00  46.00   26
 18  ω     68.00 103.00   1.00    7.28    --  105.57 -61.00 120.00   35
 19  ω     80.00 172.00   1.00    7.28    --  105.57  45.00-180.00   92
 20  ω     30.00 138.00   1.00    7.28    --  105.57 -77.00-150.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0348984000
_diffrn_orient_matrix_UB_12      -0.0981604000
_diffrn_orient_matrix_UB_13      0.0273858000
_diffrn_orient_matrix_UB_21      0.0468384000
_diffrn_orient_matrix_UB_22      0.0362931000
_diffrn_orient_matrix_UB_23      0.0668001000
_diffrn_orient_matrix_UB_31      -0.1507055000
_diffrn_orient_matrix_UB_32      0.0339688000
_diffrn_orient_matrix_UB_33      0.0077640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5398
_reflns_number_total             5667
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0316
_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)+(0.0480P)²+0.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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 0.59131(2) 0.38291(2) 0.66664(2) 0.01885(8) Uani 1 1 d . . . . .
O1 O 0.45606(11) 0.47567(7) 0.62084(5) 0.0228(2) Uani 1 1 d . . . . .
O2 O 0.41014(12) 0.36126(8) 0.71198(5) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.70147(13) 0.28677(9) 0.73045(6) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.79029(14) 0.38546(8) 0.62513(6) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.66827(13) 0.47801(9) 0.74642(6) 0.0208(2) Uani 1 1 d . . . . .
N4 N 0.56457(13) 0.24607(9) 0.61226(6) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.34230(16) 0.49034(10) 0.64732(7) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.31679(16) 0.42531(10) 0.69993(7) 0.0221(3) Uani 1 1 d . . . . .
C3 C 0.20259(17) 0.43075(12) 0.73749(8) 0.0279(3) Uani 1 1 d . . . . .
H3 H 0.2051 0.3852 0.7706 0.033 Uiso 1 1 calc R . . . .
C4 C 0.08740(18) 0.49107(13) 0.73439(9) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.0245 0.4809 0.7659 0.039 Uiso 1 1 calc R . . . .
C5 C 0.04975(18) 0.56434(13) 0.69211(9) 0.0333(4) Uani 1 1 d . . . . .
H5 H -0.0370 0.5954 0.6970 0.040 Uiso 1 1 calc R . . . .
C6 C 0.12504(18) 0.59674(12) 0.64381(8) 0.0308(4) Uani 1 1 d . . . . .
H6 H 0.0829 0.6477 0.6196 0.037 Uiso 1 1 calc R . . . .
C7 C 0.25356(17) 0.56564(11) 0.62542(7) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.2875 0.6017 0.5921 0.031 Uiso 1 1 calc R . . . .
C8 C 0.82059(16) 0.42150(11) 0.56892(7) 0.0228(3) Uani 1 1 d . . . . .
C9 C 0.93325(19) 0.38734(13) 0.53827(8) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.9523 0.4132 0.4987 0.037 Uiso 1 1 calc R . . . .
C10 C 1.01711(19) 0.31586(15) 0.56552(9) 0.0358(4) Uani 1 1 d . . . . .
H10 H 1.0929 0.2909 0.5445 0.043 Uiso 1 1 calc R . . . .
C11 C 0.98893(18) 0.28120(13) 0.62391(8) 0.0317(4) Uani 1 1 d . . . . .
H11 H 1.0460 0.2327 0.6440 0.038 Uiso 1 1 calc R . . . .
C12 C 0.87677(16) 0.31812(11) 0.65253(7) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.85162(16) 0.28896(11) 0.71883(7) 0.0238(3) Uani 1 1 d . . . . .
H13A H 0.8924 0.2248 0.7273 0.029 Uiso 1 1 calc R . . . .
H13B H 0.9012 0.3342 0.7488 0.029 Uiso 1 1 calc R . . . .
C14 C 0.68106(15) 0.57419(11) 0.74922(7) 0.0223(3) Uani 1 1 d . . . . .
C15 C 0.71796(18) 0.62053(11) 0.80618(8) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.7229 0.6883 0.8076 0.033 Uiso 1 1 calc R . . . .
C16 C 0.74744(19) 0.56787(13) 0.86062(8) 0.0317(4) Uani 1 1 d . . . . .
H16 H 0.7726 0.5988 0.8997 0.038 Uiso 1 1 calc R . . . .
C17 C 0.73954(18) 0.46897(12) 0.85720(8) 0.0290(3) Uani 1 1 d . . . . .
H17 H 0.7622 0.4308 0.8935 0.035 Uiso 1 1 calc R . . . .
C18 C 0.69786(16) 0.42723(11) 0.79970(7) 0.0233(3) Uani 1 1 d . . . . .
C19 C 0.67987(18) 0.32003(11) 0.79469(7) 0.0246(3) Uani 1 1 d . . . . .
H19A H 0.7483 0.2883 0.8254 0.030 Uiso 1 1 calc R . . . .
H19B H 0.5844 0.3023 0.8051 0.030 Uiso 1 1 calc R . . . .
C20 C 0.53515(17) 0.23172(11) 0.55019(8) 0.0256(3) Uani 1 1 d . . . . .
C21 C 0.5622(2) 0.14443(13) 0.52208(9) 0.0352(4) Uani 1 1 d . . . . .
H21 H 0.5395 0.1355 0.4782 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6221(2) 0.07099(13) 0.55845(10) 0.0399(4) Uani 1 1 d . . . . .
H22 H 0.6438 0.0118 0.5397 0.048 Uiso 1 1 calc R . . . .
C23 C 0.6501(2) 0.08507(12) 0.62254(9) 0.0329(4) Uani 1 1 d . . . . .
H23 H 0.6897 0.0354 0.6487 0.040 Uiso 1 1 calc R . . . .
C24 C 0.61940(16) 0.17243(11) 0.64775(8) 0.0234(3) Uani 1 1 d . . . . .
C25 C 0.63920(17) 0.19155(10) 0.71754(7) 0.0244(3) Uani 1 1 d . . . . .
H25A H 0.5473 0.1878 0.7356 0.029 Uiso 1 1 calc R . . . .
H25B H 0.7012 0.1421 0.7381 0.029 Uiso 1 1 calc R . . . .
C26 C 0.73213(18) 0.50204(11) 0.54149(7) 0.0273(3) Uani 1 1 d . . . . .
H26A H 0.6398 0.5000 0.5581 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.7209 0.4959 0.4955 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.7779 0.5630 0.5529 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.65643(17) 0.62992(11) 0.68917(8) 0.0259(3) Uani 1 1 d . . . . .
H27A H 0.7214 0.6080 0.6590 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.6722 0.6980 0.6979 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.5596 0.6202 0.6713 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.4715(2) 0.31220(12) 0.51128(8) 0.0331(4) Uani 1 1 d . . . . .
H28A H 0.4292 0.3582 0.5387 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.3991 0.2871 0.4803 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.5445 0.3440 0.4893 0.050 Uiso 1 1 calc GR . . . .
P1 P 1.11799(4) 0.33270(3) 0.91339(2) 0.02676(11) Uani 1 1 d . . . . .
F1 F 1.08609(14) 0.44095(8) 0.89573(7) 0.0531(3) Uani 1 1 d . . . . .
F2 F 0.96388(11) 0.31939(8) 0.93576(6) 0.0436(3) Uani 1 1 d . . . . .
F3 F 1.17684(14) 0.36218(9) 0.98314(5) 0.0446(3) Uani 1 1 d . . . . .
F4 F 1.06083(13) 0.30057(9) 0.84328(5) 0.0468(3) Uani 1 1 d . . . . .
F5 F 1.27266(11) 0.34394(8) 0.89061(5) 0.0370(2) Uani 1 1 d . . . . .
F6 F 1.15000(11) 0.22261(7) 0.93012(5) 0.0333(2) 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 O1 2.0236(11) . ?
Co1 O2 2.0773(11) . ?
Co1 N1 2.1268(13) . ?
Co1 N2 2.1666(14) . ?
Co1 N3 2.2331(13) . ?
Co1 N4 2.2420(13) . ?
O1 C1 1.2845(19) . ?
O2 C2 1.276(2) . ?
N1 C13 1.479(2) . ?
N1 C19 1.476(2) . ?
N1 C25 1.4765(19) . ?
N2 C8 1.353(2) . ?
N2 C12 1.353(2) . ?
N3 C14 1.3532(19) . ?
N3 C18 1.348(2) . ?
N4 C20 1.343(2) . ?
N4 C24 1.357(2) . ?
C1 C2 1.480(2) . ?
C1 C7 1.408(2) . ?
C2 C3 1.410(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(2) . ?
C8 C26 1.498(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(2) . ?
C12 C13 1.509(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(2) . ?
C14 C27 1.499(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 C19 1.514(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(2) . ?
C20 C28 1.497(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(2) . ?
C24 C25 1.506(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1 F1 1.5850(12) . ?
P1 F2 1.5986(11) . ?
P1 F3 1.5968(12) . ?
P1 F4 1.6093(11) . ?
P1 F5 1.6040(11) . ?
P1 F6 1.6058(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
O1 Co1 O2 78.07(4) . . ?
O1 Co1 N1 167.25(5) . . ?
O1 Co1 N2 109.91(5) . . ?
O1 Co1 N3 98.00(4) . . ?
O1 Co1 N4 105.06(5) . . ?
O2 Co1 N1 89.89(5) . . ?
O2 Co1 N2 171.59(5) . . ?
O2 Co1 N3 88.11(5) . . ?
O2 Co1 N4 93.01(5) . . ?
N1 Co1 N2 82.34(5) . . ?
N1 Co1 N3 77.20(5) . . ?
N1 Co1 N4 79.47(5) . . ?
N2 Co1 N3 93.26(5) . . ?
N2 Co1 N4 82.45(5) . . ?
N3 Co1 N4 156.65(5) . . ?
C1 O1 Co1 114.95(9) . . ?
C2 O2 Co1 113.67(10) . . ?
C13 N1 Co1 108.36(9) . . ?
C19 N1 Co1 106.93(9) . . ?
C19 N1 C13 111.34(12) . . ?
C19 N1 C25 111.79(12) . . ?
C25 N1 Co1 106.43(9) . . ?
C25 N1 C13 111.70(12) . . ?
C8 N2 Co1 129.01(11) . . ?
C12 N2 Co1 109.80(10) . . ?
C12 N2 C8 118.14(13) . . ?
C14 N3 Co1 130.51(10) . . ?
C18 N3 Co1 110.94(10) . . ?
C18 N3 C14 118.44(13) . . ?
C20 N4 Co1 129.89(11) . . ?
C20 N4 C24 118.21(13) . . ?
C24 N4 Co1 109.90(10) . . ?
O1 C1 C2 115.77(13) . . ?
O1 C1 C7 118.95(14) . . ?
C7 C1 C2 125.28(14) . . ?
O2 C2 C1 115.25(14) . . ?
O2 C2 C3 119.14(14) . . ?
C3 C2 C1 125.59(14) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 C2 131.13(17) . . ?
C4 C3 H3 114.4 . . ?
C3 C4 H4 115.1 . . ?
C3 C4 C5 129.84(17) . . ?
C5 C4 H4 115.1 . . ?
C4 C5 H5 116.5 . . ?
C6 C5 C4 126.94(16) . . ?
C6 C5 H5 116.5 . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 129.51(17) . . ?
C7 C6 H6 115.2 . . ?
C1 C7 H7 114.2 . . ?
C6 C7 C1 131.55(16) . . ?
C6 C7 H7 114.2 . . ?
N2 C8 C9 121.34(15) . . ?
N2 C8 C26 117.96(14) . . ?
C9 C8 C26 120.67(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.87(16) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.79(16) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.01(16) . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 122.74(15) . . ?
N2 C12 C13 116.82(13) . . ?
C11 C12 C13 120.31(14) . . ?
N1 C13 C12 113.43(12) . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N3 C14 C15 121.11(14) . . ?
N3 C14 C27 118.26(14) . . ?
C15 C14 C27 120.62(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.97(15) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.80(15) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.54(15) . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 123.05(15) . . ?
N3 C18 C19 116.69(13) . . ?
C17 C18 C19 120.23(14) . . ?
N1 C19 C18 110.74(12) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C21 121.52(15) . . ?
N4 C20 C28 118.24(14) . . ?
C21 C20 C28 120.25(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.65(16) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.88(16) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.81(16) . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 122.88(15) . . ?
N4 C24 C25 115.11(13) . . ?
C23 C24 C25 121.97(14) . . ?
N1 C25 C24 111.03(12) . . ?
N1 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F2 91.06(7) . . ?
F1 P1 F3 91.08(8) . . ?
F1 P1 F4 90.23(8) . . ?
F1 P1 F5 89.89(7) . . ?
F1 P1 F6 179.09(7) . . ?
F2 P1 F4 89.73(7) . . ?
F2 P1 F5 178.91(7) . . ?
F2 P1 F6 89.15(6) . . ?
F3 P1 F2 90.77(7) . . ?
F3 P1 F4 178.59(8) . . ?
F3 P1 F5 89.73(6) . . ?
F3 P1 F6 89.80(6) . . ?
F5 P1 F4 89.74(6) . . ?
F5 P1 F6 89.89(6) . . ?
F6 P1 F4 88.89(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F4 0.95 2.46 3.281(2) 144.1 1_455
C13 H13B F4 0.99 2.46 3.1849(18) 129.2 .
C26 H26A O1 0.98 2.32 3.276(2) 164.3 .
C26 H26C F6 0.98 2.36 3.3254(19) 169.1 2_756
C27 H27C O1 0.98 2.46 3.1587(19) 128.0 .
C28 H28A O1 0.98 2.40 3.281(2) 149.5 .
C28 H28B F6 0.98 2.53 3.431(2) 152.8 4_465

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -10.46(16) . . . . ?
Co1 O1 C1 C7 168.89(11) . . . . ?
Co1 O2 C2 C1 11.72(16) . . . . ?
Co1 O2 C2 C3 -166.55(11) . . . . ?
Co1 N1 C13 C12 -25.76(15) . . . . ?
Co1 N1 C19 C18 -44.44(14) . . . . ?
Co1 N1 C25 C24 45.02(14) . . . . ?
Co1 N2 C8 C9 -154.91(12) . . . . ?
Co1 N2 C8 C26 27.23(19) . . . . ?
Co1 N2 C12 C11 158.22(13) . . . . ?
Co1 N2 C12 C13 -25.90(15) . . . . ?
Co1 N3 C14 C15 173.08(11) . . . . ?
Co1 N3 C14 C27 -7.8(2) . . . . ?
Co1 N3 C18 C17 -176.05(13) . . . . ?
Co1 N3 C18 C19 2.40(16) . . . . ?
Co1 N4 C20 C21 160.91(14) . . . . ?
Co1 N4 C20 C28 -19.3(2) . . . . ?
Co1 N4 C24 C23 -163.38(14) . . . . ?
Co1 N4 C24 C25 18.99(16) . . . . ?
O1 Co1 O2 C2 -13.21(10) . . . . ?
O1 Co1 N1 C13 -154.34(19) . . . . ?
O1 Co1 N1 C19 -34.2(3) . . . . ?
O1 Co1 N1 C25 85.4(2) . . . . ?
O1 Co1 N2 C8 -15.71(13) . . . . ?
O1 Co1 N2 C12 -175.22(9) . . . . ?
O1 Co1 N3 C14 -29.33(14) . . . . ?
O1 Co1 N3 C18 146.77(10) . . . . ?
O1 Co1 N4 C20 33.73(14) . . . . ?
O1 Co1 N4 C24 -162.97(10) . . . . ?
O1 C1 C2 O2 -1.13(19) . . . . ?
O1 C1 C2 C3 177.01(14) . . . . ?
O1 C1 C7 C6 178.67(16) . . . . ?
O2 Co1 O1 C1 12.63(10) . . . . ?
O2 Co1 N1 C13 -173.34(10) . . . . ?
O2 Co1 N1 C19 -53.22(10) . . . . ?
O2 Co1 N1 C25 66.40(10) . . . . ?
O2 Co1 N3 C14 -107.00(13) . . . . ?
O2 Co1 N3 C18 69.10(10) . . . . ?
O2 Co1 N4 C20 112.18(14) . . . . ?
O2 Co1 N4 C24 -84.52(10) . . . . ?
O2 C2 C3 C4 -178.87(16) . . . . ?
N1 Co1 O1 C1 -6.8(3) . . . . ?
N1 Co1 O2 C2 162.58(11) . . . . ?
N1 Co1 N2 C8 167.95(13) . . . . ?
N1 Co1 N2 C12 8.44(10) . . . . ?
N1 Co1 N3 C14 162.69(14) . . . . ?
N1 Co1 N3 C18 -21.22(10) . . . . ?
N1 Co1 N4 C20 -158.50(14) . . . . ?
N1 Co1 N4 C24 4.80(10) . . . . ?
N2 Co1 O1 C1 -170.14(10) . . . . ?
N2 Co1 N1 C13 9.88(9) . . . . ?
N2 Co1 N1 C19 130.00(10) . . . . ?
N2 Co1 N1 C25 -110.38(10) . . . . ?
N2 Co1 N3 C14 81.31(13) . . . . ?
N2 Co1 N3 C18 -102.60(10) . . . . ?
N2 Co1 N4 C20 -74.94(14) . . . . ?
N2 Co1 N4 C24 88.36(11) . . . . ?
N2 C8 C9 C10 -0.5(3) . . . . ?
N2 C12 C13 N1 36.35(19) . . . . ?
N3 Co1 O1 C1 -73.72(10) . . . . ?
N3 Co1 O2 C2 85.38(11) . . . . ?
N3 Co1 N1 C13 -85.25(10) . . . . ?
N3 Co1 N1 C19 34.87(9) . . . . ?
N3 Co1 N1 C25 154.49(10) . . . . ?
N3 Co1 N2 C8 -115.44(12) . . . . ?
N3 Co1 N2 C12 85.05(10) . . . . ?
N3 Co1 N4 C20 -155.60(13) . . . . ?
N3 Co1 N4 C24 7.70(18) . . . . ?
N3 C14 C15 C16 2.5(2) . . . . ?
N3 C18 C19 N1 28.18(19) . . . . ?
N4 Co1 O1 C1 102.56(10) . . . . ?
N4 Co1 O2 C2 -117.97(11) . . . . ?
N4 Co1 N1 C13 93.58(10) . . . . ?
N4 Co1 N1 C19 -146.31(10) . . . . ?
N4 Co1 N1 C25 -26.69(9) . . . . ?
N4 Co1 N2 C8 87.63(13) . . . . ?
N4 Co1 N2 C12 -71.88(10) . . . . ?
N4 Co1 N3 C14 159.77(12) . . . . ?
N4 Co1 N3 C18 -24.14(18) . . . . ?
N4 C20 C21 C22 -0.8(3) . . . . ?
N4 C24 C25 N1 -44.36(18) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C2 C1 C7 C6 -2.0(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -3.1(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C1 3.6(3) . . . . ?
C7 C1 C2 O2 179.56(14) . . . . ?
C7 C1 C2 C3 -2.3(2) . . . . ?
C8 N2 C12 C11 -3.8(2) . . . . ?
C8 N2 C12 C13 172.06(13) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 N2 1.8(3) . . . . ?
C10 C11 C12 C13 -173.99(16) . . . . ?
C11 C12 C13 N1 -147.66(15) . . . . ?
C12 N2 C8 C9 3.2(2) . . . . ?
C12 N2 C8 C26 -174.70(13) . . . . ?
C13 N1 C19 C18 73.75(15) . . . . ?
C13 N1 C25 C24 -73.07(15) . . . . ?
C14 N3 C18 C17 0.6(2) . . . . ?
C14 N3 C18 C19 179.03(13) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C16 C17 C18 N3 1.9(3) . . . . ?
C16 C17 C18 C19 -176.51(15) . . . . ?
C17 C18 C19 N1 -153.32(15) . . . . ?
C18 N3 C14 C15 -2.8(2) . . . . ?
C18 N3 C14 C27 176.40(13) . . . . ?
C19 N1 C13 C12 -143.08(13) . . . . ?
C19 N1 C25 C24 161.43(13) . . . . ?
C20 N4 C24 C23 2.1(2) . . . . ?
C20 N4 C24 C25 -175.50(14) . . . . ?
C20 C21 C22 C23 1.9(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 N4 -1.0(3) . . . . ?
C22 C23 C24 C25 176.50(17) . . . . ?
C23 C24 C25 N1 138.00(16) . . . . ?
C24 N4 C20 C21 -1.2(2) . . . . ?
C24 N4 C20 C28 178.57(15) . . . . ?
C25 N1 C13 C12 91.17(15) . . . . ?
C25 N1 C19 C18 -160.55(12) . . . . ?
C26 C8 C9 C10 177.28(16) . . . . ?
C27 C14 C15 C16 -176.65(15) . . . . ?
C28 C20 C21 C22 179.43(18) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.553
_oxdiff_exptl_absorpt_empirical_full_min 0.780
_vrf_PLAT912_2pf6-I              
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        100 Note  
RESPONSE: Not all reflections are measured above theta 73
;

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

data_2-znpf6
_audit_block_doi                 10.5517/ccdc.csd.cc21n822
_database_code_depnum_ccdc_archive 'CCDC 1896303'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
loop_
_audit_author_name
_audit_author_address
'Robert Gable'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-zinc(II) hexafluorophosphate toluene solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H29 N4 O2 Zn, F6 P, 1.5(C7 H8)'
_chemical_formula_sum            'C38.50 H41 F6 N4 O2 P Zn'
_chemical_formula_weight         802.09

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      130.01(10)
_chemical_oxdiff_formula         'Zn1 N4 O2 C28 H29 P1 F6'
_chemical_oxdiff_usercomment     'Clear needles, pale yellow'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   15.5155(7)
_cell_length_b                   13.3294(5)
_cell_length_c                   18.3984(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.643(5)
_cell_angle_gamma                90
_cell_volume                     3697.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6409
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      76.6940
_cell_measurement_theta_min      4.1100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 9 0 0.0338
0 -9 -1 0.0741
2 -9 -1 0.0591
-1 9 0 0.0426
1 3 -11 0.2647
-10 -1 0 0.0311
10 1 0 0.0148
-1 9 1 0.0368
-2 -1 12 0.3447
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.4377 8.6480 0.0802 -0.9095 -0.1693 0.3796
-0.2952 -8.6102 -1.0763 0.9376 0.1745 -0.3009
1.5708 -8.5497 -0.6416 0.9397 -0.0244 -0.3412
-1.4359 8.5629 -0.0207 -0.9193 0.0240 0.3928
0.8442 3.2456 -10.9496 0.0014 0.0895 0.9960
-9.6675 -1.3036 -0.0294 0.0257 0.9996 -0.0090
9.6675 1.3036 0.0294 -0.0257 -0.9996 0.0090
-0.5917 8.6375 0.5509 -0.9347 -0.0743 0.3475
-2.0365 -0.6889 11.8944 -0.3138 -0.0241 -0.9492

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.585
_diffrn_reflns_theta_min         4.137
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  35.00   1.00    1.50    --  -40.81  38.00 120.00   85
  2  ω    -65.00  33.00   1.00    1.50    --  -40.81  57.00   0.00   98
  3  ω   -108.00 -16.00   1.00    1.50    --  -40.81 -57.00-150.00   92
  4  ω    -34.00  14.00   1.00    1.50    --  -40.81  38.00-180.00   48
  5  ω     50.00  98.00   1.00    1.50    --   40.81-125.00-180.00   48
  6  ω     36.00  80.00   1.00    6.00    --  113.00 -30.00 -60.00   44
  7  ω     61.00 139.00   1.00    6.00    --  113.00  15.00-120.00   78
  8  ω    140.00 167.00   1.00    6.00    --  113.00  15.00-120.00   27
  9  ω     78.00 116.00   1.00    6.00    --  113.00-111.00 -90.00   38
 10  ω     87.00 116.00   1.00    6.00    --  113.00-111.00-180.00   29
 11  ω     54.00 168.00   1.00    6.00    --  113.00 -15.00-180.00  114
 12  ω     45.00 116.00   1.00    6.00    --  113.00-111.00  60.00   71
 13  ω     42.00 109.00   1.00    6.00    --  113.00 -94.00 -60.00   67
 14  ω     39.00  98.00   1.00    6.00    --  113.00 -45.00 -90.00   59
 15  ω     35.00  73.00   1.00    6.00    --  113.00-111.00-180.00   38
 16  ω     35.00  67.00   1.00    6.00    --  113.00-111.00 -90.00   32
 17  ω     35.00 159.00   1.00    6.00    --  113.00 -15.00 -30.00  124
 18  ω     40.00 136.00   1.00    6.00    --  113.00 -61.00 150.00   96
 19  ω     38.00  93.00   1.00    6.00    --  113.00 -45.00  60.00   55
 20  ω     34.00 136.00   1.00    6.00    --  113.00 -77.00  60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0116548000
_diffrn_orient_matrix_UB_12      -0.1054763000
_diffrn_orient_matrix_UB_13      -0.0304958000
_diffrn_orient_matrix_UB_21      -0.1014173000
_diffrn_orient_matrix_UB_22      -0.0142571000
_diffrn_orient_matrix_UB_23      -0.0202155000
_diffrn_orient_matrix_UB_31      -0.0048805000
_diffrn_orient_matrix_UB_32      0.0448710000
_diffrn_orient_matrix_UB_33      -0.0780374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5932
_reflns_number_total             7737
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.095
_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)+(0.0778P)²+1.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1501
_refine_special_details          ?
_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
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C38(0.5) H38(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5) C41(0.5)
 C40(0.5) H40(0.5) C39(0.5) H39(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C38(H38), C37(H37), C36(H36), C40(H40), C39(H39)
4.c Fitted hexagon refined as free rotating group:
 C34(C29,C30,C31,C32,C33), C38(C37,C36,C41,C40,C39)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.68551(2) 0.29529(3) 0.46518(2) 0.02811(12) Uani 1 1 d . . . . .
O1 O 0.72686(13) 0.18808(14) 0.53995(11) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.56548(13) 0.25571(15) 0.49378(12) 0.0334(4) Uani 1 1 d . . . . .
N1 N 0.61688(15) 0.39349(17) 0.38010(14) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.79619(15) 0.32519(16) 0.41225(13) 0.0283(4) Uani 1 1 d . . . . .
N3 N 0.69389(16) 0.43857(17) 0.52586(14) 0.0312(5) Uani 1 1 d . . . . .
N4 N 0.64673(16) 0.19042(17) 0.35595(13) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.66478(18) 0.13628(19) 0.55851(15) 0.0270(5) Uani 1 1 d . . . . .
C2 C 0.57392(19) 0.1761(2) 0.53326(15) 0.0284(5) Uani 1 1 d . . . . .
C3 C 0.4980(2) 0.1326(2) 0.55091(18) 0.0346(6) Uani 1 1 d . . . . .
H3 H 0.4455 0.1669 0.5313 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4879(2) 0.0488(2) 0.59184(18) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.4303 0.0374 0.5966 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5500(2) -0.0217(2) 0.62727(17) 0.0380(6) Uani 1 1 d . . . . .
H5 H 0.5292 -0.0741 0.6518 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6395(2) -0.0212(2) 0.62940(17) 0.0362(6) Uani 1 1 d . . . . .
H6 H 0.6716 -0.0745 0.6551 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6889(2) 0.0474(2) 0.59877(15) 0.0308(5) Uani 1 1 d . . . . .
H7 H 0.7487 0.0311 0.6064 0.037 Uiso 1 1 calc R . . . .
C8 C 0.87143(19) 0.2727(2) 0.42052(18) 0.0321(6) Uani 1 1 d . . . . .
C9 C 0.9122(2) 0.2605(2) 0.36105(19) 0.0378(6) Uani 1 1 d . . . . .
H9 H 0.9635 0.2221 0.3671 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8762(2) 0.3056(3) 0.29329(19) 0.0428(7) Uani 1 1 d . . . . .
H10 H 0.9016 0.2963 0.2528 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8010(2) 0.3655(3) 0.28649(18) 0.0394(6) Uani 1 1 d . . . . .
H11 H 0.7770 0.3996 0.2423 0.047 Uiso 1 1 calc R . . . .
C12 C 0.76309(19) 0.3729(2) 0.34716(16) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.68404(19) 0.4401(2) 0.34460(17) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.7042 0.5025 0.3700 0.040 Uiso 1 1 calc R . . . .
H13B H 0.6564 0.4557 0.2929 0.040 Uiso 1 1 calc R . . . .
C14 C 0.7471(2) 0.4648(2) 0.59225(17) 0.0351(6) Uani 1 1 d . . . . .
C15 C 0.7399(3) 0.5592(2) 0.6232(2) 0.0447(8) Uani 1 1 d . . . . .
H15 H 0.7768 0.5765 0.6691 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6779(3) 0.6268(2) 0.5855(2) 0.0464(8) Uani 1 1 d . . . . .
H16 H 0.6719 0.6893 0.6062 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6250(2) 0.6005(2) 0.5169(2) 0.0430(7) Uani 1 1 d . . . . .
H17 H 0.5840 0.6456 0.4898 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6342(2) 0.5050(2) 0.48896(18) 0.0335(6) Uani 1 1 d . . . . .
C19 C 0.57405(19) 0.4701(2) 0.41671(18) 0.0348(6) Uani 1 1 d . . . . .
H19A H 0.5201 0.4428 0.4267 0.042 Uiso 1 1 calc R . . . .
H19B H 0.5580 0.5270 0.3834 0.042 Uiso 1 1 calc R . . . .
C20 C 0.68444(19) 0.1055(2) 0.33770(17) 0.0327(6) Uani 1 1 d . . . . .
C21 C 0.6668(2) 0.0717(2) 0.26389(18) 0.0380(6) Uani 1 1 d . . . . .
H21 H 0.6918 0.0121 0.2524 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6119(2) 0.1271(3) 0.20782(19) 0.0436(7) Uani 1 1 d . . . . .
H22 H 0.6010 0.1063 0.1582 0.052 Uiso 1 1 calc R . . . .
C23 C 0.5735(2) 0.2145(3) 0.22703(18) 0.0403(7) Uani 1 1 d . . . . .
H23 H 0.5361 0.2530 0.1907 0.048 Uiso 1 1 calc R . . . .
C24 C 0.59220(19) 0.2426(2) 0.30092(17) 0.0331(6) Uani 1 1 d . . . . .
C25 C 0.5502(2) 0.3347(2) 0.32547(18) 0.0364(6) Uani 1 1 d . . . . .
H25A H 0.5252 0.3760 0.2823 0.044 Uiso 1 1 calc R . . . .
H25B H 0.5024 0.3147 0.3482 0.044 Uiso 1 1 calc R . . . .
C26 C 0.9130(2) 0.2302(2) 0.49604(19) 0.0374(6) Uani 1 1 d . . . . .
H26A H 0.9413 0.2831 0.5285 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.9563 0.1808 0.4913 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.8681 0.1997 0.5167 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.8137(2) 0.3893(3) 0.63120(19) 0.0441(7) Uani 1 1 d . . . . .
H27A H 0.7862 0.3246 0.6290 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.8355 0.4087 0.6825 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.8622 0.3865 0.6071 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.7476(2) 0.0494(2) 0.39772(17) 0.0357(6) Uani 1 1 d . . . . .
H28A H 0.8074 0.0640 0.3951 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.7369 -0.0214 0.3910 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.7392 0.0693 0.4457 0.054 Uiso 1 1 calc GR . . . .
P1 P 0.30284(5) 0.24946(5) 0.18800(4) 0.03122(17) Uani 1 1 d . . . . .
F1 F 0.24018(14) 0.15542(14) 0.19161(14) 0.0506(5) Uani 1 1 d . . . . .
F2 F 0.23990(16) 0.31931(18) 0.22328(16) 0.0632(7) Uani 1 1 d . . . . .
F3 F 0.2471(2) 0.2770(2) 0.10726(14) 0.0726(8) Uani 1 1 d . . . . .
F4 F 0.35979(18) 0.22456(19) 0.27011(13) 0.0627(6) Uani 1 1 d . . . . .
F5 F 0.36638(17) 0.18023(17) 0.15330(17) 0.0677(7) Uani 1 1 d . . . . .
F6 F 0.36639(13) 0.34321(13) 0.18579(12) 0.0441(4) Uani 1 1 d . . . . .
C34 C 0.96927(17) -0.01258(19) 0.65666(14) 0.0529(9) Uani 1 1 d . . . . .
C29 C 0.9391(2) -0.0729(3) 0.70714(12) 0.0828(15) Uani 1 1 d G U . . .
H29 H 0.9595 -0.0622 0.7583 0.099 Uiso 1 1 calc R . . . .
C30 C 0.8786(2) -0.1491(2) 0.6812(2) 0.0913(17) Uani 1 1 d G U . . .
H30 H 0.8584 -0.1895 0.7150 0.110 Uiso 1 1 calc R . . . .
C31 C 0.84817(18) -0.1651(2) 0.6048(3) 0.0904(16) Uani 1 1 d G U . . .
H31 H 0.8077 -0.2161 0.5874 0.108 Uiso 1 1 calc R . . . .
C32 C 0.8783(2) -0.1048(2) 0.55429(15) 0.0764(14) Uani 1 1 d G U . . .
H32 H 0.8579 -0.1155 0.5032 0.092 Uiso 1 1 calc R . . . .
C33 C 0.93885(19) -0.02854(19) 0.58023(13) 0.0508(9) Uani 1 1 d G . . . .
H33 H 0.9590 0.0118 0.5465 0.061 Uiso 1 1 calc R . . . .
C35 C 1.0347(4) 0.0698(5) 0.6812(5) 0.119(3) Uani 1 1 d . U . . .
H35A H 1.0922 0.0483 0.6765 0.178 Uiso 1 1 calc GR . . . .
H35B H 1.0373 0.0862 0.7325 0.178 Uiso 1 1 calc GR . . . .
H35C H 1.0169 0.1279 0.6505 0.178 Uiso 1 1 calc GR . . . .
C38 C 1.1050(3) 0.4066(4) 0.5134(4) 0.062(6) Uani 0.5 1 d . . P A -1
H38 H 1.1533 0.3637 0.5183 0.075 Uiso 0.5 1 calc R . P A -1
C37 C 1.0814(4) 0.4432(4) 0.5767(3) 0.0500(17) Uani 0.5 1 d G . P A -1
H37 H 1.1139 0.4247 0.6240 0.060 Uiso 0.5 1 calc R . P A -1
C36 C 1.0093(4) 0.5073(4) 0.5694(3) 0.046(4) Uani 0.5 1 d G . P A -1
H36 H 0.9935 0.5318 0.6118 0.055 Uiso 0.5 1 calc R . P A -1
C41 C 0.9607(3) 0.5350(4) 0.4987(3) 0.0365(13) Uani 0.5 1 d G . P A -1
C40 C 0.9844(3) 0.4985(4) 0.4354(3) 0.038(3) Uani 0.5 1 d G . P A -1
H40 H 0.9519 0.5170 0.3881 0.046 Uiso 0.5 1 calc R . P A -1
C39 C 1.0565(4) 0.4343(4) 0.4427(3) 0.055(2) Uani 0.5 1 d G . P A -1
H39 H 1.0723 0.4099 0.4003 0.066 Uiso 0.5 1 calc R . P A -1
C42 C 0.8842(9) 0.6038(10) 0.4910(6) 0.050(4) Uani 0.5 1 d . . P A -1
H42A H 0.8302 0.5656 0.4809 0.074 Uiso 0.5 1 calc GR . P A -1
H42B H 0.8831 0.6495 0.4504 0.074 Uiso 0.5 1 calc GR . P A -1
H42C H 0.8895 0.6410 0.5365 0.074 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
Zn1 O1 1.9824(19) . ?
Zn1 O2 2.118(2) . ?
Zn1 N1 2.124(2) . ?
Zn1 N2 2.201(2) . ?
Zn1 N3 2.201(2) . ?
Zn1 N4 2.405(2) . ?
O1 C1 1.295(3) . ?
O2 C2 1.275(3) . ?
N1 C13 1.490(3) . ?
N1 C19 1.466(4) . ?
N1 C25 1.485(4) . ?
N2 C8 1.339(4) . ?
N2 C12 1.346(4) . ?
N3 C14 1.349(4) . ?
N3 C18 1.344(4) . ?
N4 C20 1.352(4) . ?
N4 C24 1.349(4) . ?
C1 C2 1.475(4) . ?
C1 C7 1.401(4) . ?
C2 C3 1.417(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 C26 1.498(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C12 C13 1.510(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.397(4) . ?
C14 C27 1.499(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 C19 1.506(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.396(4) . ?
C20 C28 1.493(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(5) . ?
C24 C25 1.508(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1 F1 1.5973(19) . ?
P1 F2 1.594(2) . ?
P1 F3 1.576(2) . ?
P1 F4 1.595(2) . ?
P1 F5 1.590(2) . ?
P1 F6 1.5981(19) . ?
C34 C29 1.3900 . ?
C34 C33 1.3900 . ?
C34 C35 1.492(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 C42 1.481(15) . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 78.91(8) . . ?
O1 Zn1 N1 168.41(9) . . ?
O1 Zn1 N2 106.20(8) . . ?
O1 Zn1 N3 107.63(9) . . ?
O1 Zn1 N4 97.88(8) . . ?
O2 Zn1 N1 91.10(8) . . ?
O2 Zn1 N2 168.10(9) . . ?
O2 Zn1 N3 92.31(8) . . ?
O2 Zn1 N4 90.09(8) . . ?
N1 Zn1 N2 82.54(9) . . ?
N1 Zn1 N3 78.37(9) . . ?
N1 Zn1 N4 76.07(9) . . ?
N2 Zn1 N4 78.64(8) . . ?
N3 Zn1 N2 96.22(8) . . ?
N3 Zn1 N4 154.37(9) . . ?
C1 O1 Zn1 115.36(17) . . ?
C2 O2 Zn1 111.76(17) . . ?
C13 N1 Zn1 107.39(17) . . ?
C19 N1 Zn1 107.08(18) . . ?
C19 N1 C13 110.5(2) . . ?
C19 N1 C25 111.1(2) . . ?
C25 N1 Zn1 108.76(17) . . ?
C25 N1 C13 111.8(2) . . ?
C8 N2 Zn1 127.25(19) . . ?
C8 N2 C12 119.2(3) . . ?
C12 N2 Zn1 107.78(18) . . ?
C14 N3 Zn1 129.4(2) . . ?
C18 N3 Zn1 111.35(19) . . ?
C18 N3 C14 119.2(3) . . ?
C20 N4 Zn1 131.0(2) . . ?
C24 N4 Zn1 108.46(18) . . ?
C24 N4 C20 118.4(3) . . ?
O1 C1 C2 116.1(2) . . ?
O1 C1 C7 117.9(2) . . ?
C7 C1 C2 126.0(2) . . ?
O2 C2 C1 116.2(2) . . ?
O2 C2 C3 119.5(3) . . ?
C3 C2 C1 124.4(3) . . ?
C2 C3 H3 114.1 . . ?
C4 C3 C2 131.7(3) . . ?
C4 C3 H3 114.1 . . ?
C3 C4 H4 114.8 . . ?
C3 C4 C5 130.3(3) . . ?
C5 C4 H4 114.8 . . ?
C4 C5 H5 116.9 . . ?
C6 C5 C4 126.2(3) . . ?
C6 C5 H5 116.9 . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 129.6(3) . . ?
C7 C6 H6 115.2 . . ?
C1 C7 H7 114.2 . . ?
C6 C7 C1 131.6(3) . . ?
C6 C7 H7 114.2 . . ?
N2 C8 C9 121.1(3) . . ?
N2 C8 C26 118.4(3) . . ?
C9 C8 C26 120.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 122.6(3) . . ?
N2 C12 C13 116.4(2) . . ?
C11 C12 C13 120.9(3) . . ?
N1 C13 C12 112.7(2) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 120.8(3) . . ?
N3 C14 C27 117.7(3) . . ?
C15 C14 C27 121.5(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 122.3(3) . . ?
N3 C18 C19 116.9(2) . . ?
C17 C18 C19 120.8(3) . . ?
N1 C19 C18 111.5(2) . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 121.0(3) . . ?
N4 C20 C28 118.9(3) . . ?
C21 C20 C28 120.1(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
N4 C24 C23 123.4(3) . . ?
N4 C24 C25 115.7(3) . . ?
C23 C24 C25 120.9(3) . . ?
N1 C25 C24 110.5(2) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F6 179.05(13) . . ?
F2 P1 F1 90.24(12) . . ?
F2 P1 F4 89.52(16) . . ?
F2 P1 F6 89.69(12) . . ?
F3 P1 F1 91.00(14) . . ?
F3 P1 F2 89.70(17) . . ?
F3 P1 F4 178.55(14) . . ?
F3 P1 F5 90.65(18) . . ?
F3 P1 F6 89.95(13) . . ?
F4 P1 F1 90.23(13) . . ?
F4 P1 F6 88.82(12) . . ?
F5 P1 F1 90.14(12) . . ?
F5 P1 F2 179.48(16) . . ?
F5 P1 F4 90.12(17) . . ?
F5 P1 F6 89.93(12) . . ?
C29 C34 C33 120.0 . . ?
C29 C34 C35 122.4(4) . . ?
C33 C34 C35 117.6(4) . . ?
C34 C29 H29 120.0 . . ?
C34 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C41 120.0 . . ?
C41 C36 H36 120.0 . . ?
C36 C41 C42 120.0(6) . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.485
_vrf_PLAT003_2-znpf6             
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...          5 Report
RESPONSE: Due to large thermal motion of the atoms of the ordered toluene 
molecule, the ADP values of 5 atoms were restrained to near isotropic values
;
_vrf_PLAT260_2-znpf6             
;
PROBLEM: Large Average Ueq of Residue Including       C29      0.081 Check 
RESPONSE: The ordered toluene molecule displayed large thermal motion.
;
_vrf_PLAT045_2-znpf6             
;
PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check 
RESPONSE: Z = 4 is correct, as one toluene molecule is disordered over
a center of symmetry
;
_vrf_PLAT063_2-znpf6             
;
PROBLEM: Crystal Size Likely too Large for Beam Size ....       0.65 mm 
RESPONSE: Crystals were difficult to cut down to size without becoming
disordered
;
_vrf_PLAT186_2-znpf6             
;
PROBLEM: The CIF-Embedded .res File Contains ISOR Records          2 Report
RESPONSE: See PLAT003_ALERT_2_G
;
_vrf_PLAT244_2-znpf6             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check 
RESPONSE: The F atoms of the PF6 anion have higher thermal motion than the P
atom, due to rotation around P atom
;
_vrf_PLAT250_2-znpf6             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.5 Note  
RESPONSE: Slight disorder of crystal.
;
_vrf_PLAT300_2-znpf6             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check 
RESPONSE: All refer to a toluene atom that is disordered over a center of
symmetry
;
_vrf_PLAT789_2-znpf6             
;
PROBLEM: Atoms with Negative _atom_site_disorder_group  #         15 Check 
RESPONSE: See PLAT300_ALERT_4_G above
;
_vrf_PLAT860_2-znpf6             
;
PROBLEM: Number of Least-Squares Restraints .............         30 Note  
RESPONSE: See PLAT300_ALERT_4_G above
;
_vrf_PLAT910_2-znpf6             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  
RESPONSE: Behind beam stop
;
_vrf_PLAT911_2-znpf6             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: Inside detector rejection region or not otherwise able to be measured
;
_vrf_PLAT912_2-znpf6             
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        124 Note  
RESPONSE: Not all reflections are measured above theta 73.
;
_vrf_PLAT978_2-znpf6             
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          3 Info  
RESPONSE: Noted.
;

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

data_3-znpf6
_audit_block_doi                 10.5517/ccdc.csd.cc21n844
_database_code_depnum_ccdc_archive 'CCDC 1896305'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
loop_
_audit_author_name
_audit_author_address
'Robert Gable'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(3,5-di-tert-butyl-catecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-zinc(II) hexafluorophosphate toluene solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H44 N4 O2 Zn, F6 P, C7 H8'
_chemical_formula_sum            'C42 H52 F6 N4 O2 P Zn'
_chemical_formula_weight         855.21

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark blue'
_diffrn_ambient_temperature      130.01(10)
_chemical_oxdiff_formula         'Zn1 O2 N4 P1 F6 C42 H52'
_chemical_oxdiff_usercomment     'blue blocks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   11.56860(10)
_cell_length_b                   31.8810(4)
_cell_length_c                   22.0748(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0310(10)
_cell_angle_gamma                90
_cell_volume                     8121.45(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28258
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      76.9350
_cell_measurement_theta_min      4.0420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 19 -6 0.0606
7 5 1 0.1288
-7 -5 -2 0.0705
0 1 14 0.0953
0 -1 -14 0.0976
0 20 3 0.0518
1 -3 14 0.1074
0 -21 1 0.0787
0 -17 -8 0.0770
-1 2 -14 0.0865
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5303 18.9032 -5.6560 -0.6842 0.6490 0.3328
7.1445 5.4275 1.3329 -0.7985 -0.5496 -0.2458
-7.0723 -5.4339 -2.0400 0.7874 0.5420 0.2937
0.0879 1.2753 14.2561 0.0498 0.0332 -0.9982
0.3903 -0.9246 -14.3148 -0.1039 -0.0704 0.9921
-0.1966 20.1071 3.3967 -0.6906 0.6545 -0.3077
0.5921 -2.6516 14.0527 0.1482 -0.1415 -0.9788
0.3705 -20.6305 0.8373 0.7256 -0.6880 0.0119
-0.0222 -17.3166 -7.8301 0.5755 -0.5450 0.6098
-0.5801 1.7476 -14.1234 -0.1168 0.1118 0.9868

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61398
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.329
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  24.00   1.00    1.34    --  -40.81  38.00 -90.00   72
  2  ω    -72.00  44.00   1.00    1.34    --  -40.81   0.00  30.00  116
  3  ω     29.00  94.00   1.00    1.34    --   40.81-125.00  30.00   65
  4  ω     35.00  90.00   1.00    5.35    --  113.00 -30.00   0.00   55
  5  ω     44.00 147.00   1.00    5.35    --  113.00 -77.00  60.00  103
  6  ω     82.00 116.00   1.00    5.35    --  113.00-111.00 -30.00   34
  7  ω     39.00  97.00   1.00    5.35    --  113.00 -45.00  60.00   58
  8  ω     40.00  91.00   1.00    5.35    --  113.00 -30.00 -60.00   51
  9  ω    100.00 178.00   1.00    5.35    --  113.00  45.00 -30.00   78
 10  ω    138.00 178.00   1.00    5.35    --  113.00 111.00 -30.00   40
 11  ω    109.00 135.00   1.00    5.35    --  113.00 111.00 -30.00   26
 12  ω     34.00 171.00   1.00    5.35    --  113.00 -15.00 150.00  137
 13  ω     42.00 114.00   1.00    5.35    --  113.00-111.00 -90.00   72
 14  ω     78.00 109.00   1.00    5.35    --  113.00 -94.00-180.00   31
 15  ω     39.00 140.00   1.00    5.35    --  113.00 -61.00-120.00  101
 16  ω     36.00 116.00   1.00    5.35    --  113.00-111.00  60.00   80
 17  ω     38.00  63.00   1.00    5.35    --  113.00-111.00 -30.00   25
 18  ω     27.00  97.00   1.00    1.34    --   40.81-125.00-180.00   70
 19  ω     29.00  62.00   1.00    5.35    --  113.00 -94.00-180.00   33
 20  ω   -110.00 -64.00   1.00    1.34    --  -40.81-147.00 -65.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0854557000
_diffrn_orient_matrix_UB_12      -0.0364128000
_diffrn_orient_matrix_UB_13      0.0072776000
_diffrn_orient_matrix_UB_21      -0.1009073000
_diffrn_orient_matrix_UB_22      0.0315403000
_diffrn_orient_matrix_UB_23      0.0001321000
_diffrn_orient_matrix_UB_31      -0.0185925000
_diffrn_orient_matrix_UB_32      -0.0037330000
_diffrn_orient_matrix_UB_33      -0.0695711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15515
_reflns_number_total             17012
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         17012
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+5.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          
;
One of the PF6- anions was found to be disordered over two orientations. The
two components were restrained to ideal geometry and the apical F atoms were 
constrained to have the same anisotropic displacement parameters (ADP). The
equatorial F atoms were restrained to have similar ADP values. The final 
occupancy factors of the PF6- anion were 0.753(5):0.247(5).
;
_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. Restrained distances
 P2A-F7A = P2A-F8A = P2A-F9A = P2A-F10A = P2A-F11A = P2A-F12A
 1.56553 with sigma of 0.001
 P2B-F7B = P2B-F8B = P2B-F9B = P2B-F10B = P2B-F11B = P2B-F12B
 1.56553 with sigma of 0.001
 F7A-F8A = F7A-F9A = F7A-F10A = F7A-F11A
 2.213659 with sigma of 0.001
 F7B-F8B = F7B-F9B = F7B-F10B = F7B-F11B
 2.213659 with sigma of 0.001
 F12A-F8A = F12A-F9A = F12A-F10A = F12A-F11A
 2.213659 with sigma of 0.001
 F12B-F8B = F12B-F9B = F12B-F10B = F12B-F11B
 2.213659 with sigma of 0.001
 F8A-F9A = F9A-F11A = F11A-F10A = F10A-F8A
 2.213659 with sigma of 0.001
 F8B-F9B = F9B-F11B = F11B-F10B = F10B-F8B
 2.213659 with sigma of 0.001
3. Restrained planarity
 P2A, F8A, F9A, F10A, F11A
 with sigma of 0.1
 P2B, F8B, F9B, F10B, F11B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F7A \\sim F8A \\sim F9A \\sim F10A \\sim F11A \\sim F12A \\sim F7B \\sim F8B
\\sim F9B \\sim F10B \\sim F11B \\sim F12B: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(F7A) = Uanis(F7B)
Uanis(F12A) = Uanis(F12B)
5. Others
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(1)
 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1)
 1(DFIX)=1(DFIX)=FVAR(2)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.414*FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C26(H26A,H26B), C32(H32A,H32B), C55(H55A,H55B), C61(H61A,
 H61B), C67(H67A,H67B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
 C28(H28), C29(H29), C30(H30), C39(H39), C41(H41), C51(H51), C52(H52), C53(H53),
  C57(H57), C58(H58), C59(H59), C63(H63), C64(H64), C65(H65), C71(H71),
 C72(H72), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,
 H77C), C84(H84A,H84B,H84C)
;
_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
Zn1 Zn 1.02155(2) 0.37267(2) 0.95655(2) 0.02190(7) Uani 1 1 d . . . . .
O1 O 1.09827(11) 0.37518(4) 1.04134(5) 0.0238(3) Uani 1 1 d . . . . .
O2 O 1.18940(11) 0.39411(4) 0.93819(5) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.97907(13) 0.37257(5) 0.86118(7) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.85112(13) 0.34718(5) 0.96102(7) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.94190(14) 0.43713(5) 0.93873(7) 0.0265(3) Uani 1 1 d . . . . .
N4 N 1.06843(13) 0.30437(5) 0.92735(7) 0.0227(3) Uani 1 1 d . . . . .
C1 C 1.20619(15) 0.38495(5) 1.04357(8) 0.0199(3) Uani 1 1 d . . . . .
C2 C 1.25662(15) 0.39599(5) 0.98625(8) 0.0202(3) Uani 1 1 d . . . . .
C3 C 1.37690(16) 0.40830(6) 0.98790(8) 0.0230(3) Uani 1 1 d . . . . .
C4 C 1.43867(16) 0.40801(6) 1.04309(8) 0.0244(3) Uani 1 1 d . . . . .
H4 H 1.5166 0.4154 1.0443 0.029 Uiso 1 1 calc R . . . .
C5 C 1.39107(15) 0.39700(5) 1.09940(8) 0.0211(3) Uani 1 1 d . . . . .
C6 C 1.27661(15) 0.38557(5) 1.09867(7) 0.0200(3) Uani 1 1 d . . . . .
H6 H 1.2450 0.3782 1.1347 0.024 Uiso 1 1 calc R . . . .
C7 C 1.42995(17) 0.42143(7) 0.92899(8) 0.0286(4) Uani 1 1 d . . . . .
C8 C 1.42146(18) 0.38484(7) 0.88375(9) 0.0320(4) Uani 1 1 d . . . . .
H8A H 1.4628 0.3611 0.9010 0.048 Uiso 1 1 calc GR . . . .
H8B H 1.4547 0.3930 0.8469 0.048 Uiso 1 1 calc GR . . . .
H8C H 1.3416 0.3775 0.8750 0.048 Uiso 1 1 calc GR . . . .
C9 C 1.3639(2) 0.45982(7) 0.90213(9) 0.0374(5) Uani 1 1 d . . . . .
H9A H 1.2831 0.4531 0.8956 0.056 Uiso 1 1 calc GR . . . .
H9B H 1.3940 0.4673 0.8642 0.056 Uiso 1 1 calc GR . . . .
H9C H 1.3734 0.4829 0.9299 0.056 Uiso 1 1 calc GR . . . .
C10 C 1.5584(2) 0.43322(9) 0.94017(10) 0.0445(6) Uani 1 1 d . . . . .
H10A H 1.5660 0.4562 0.9683 0.067 Uiso 1 1 calc GR . . . .
H10B H 1.5886 0.4413 0.9025 0.067 Uiso 1 1 calc GR . . . .
H10C H 1.6010 0.4095 0.9567 0.067 Uiso 1 1 calc GR . . . .
C11 C 1.47145(16) 0.39834(6) 1.15732(8) 0.0256(4) Uani 1 1 d . . . . .
C12 C 1.5274(2) 0.44189(8) 1.16415(10) 0.0477(6) Uani 1 1 d . . . . .
H12A H 1.5732 0.4471 1.1303 0.072 Uiso 1 1 calc GR . . . .
H12B H 1.5761 0.4429 1.2012 0.072 Uiso 1 1 calc GR . . . .
H12C H 1.4679 0.4628 1.1652 0.072 Uiso 1 1 calc GR . . . .
C13 C 1.5649(2) 0.36480(10) 1.15360(11) 0.0480(6) Uani 1 1 d . . . . .
H13A H 1.5296 0.3375 1.1523 0.072 Uiso 1 1 calc GR . . . .
H13B H 1.6188 0.3667 1.1886 0.072 Uiso 1 1 calc GR . . . .
H13C H 1.6052 0.3690 1.1175 0.072 Uiso 1 1 calc GR . . . .
C14 C 1.40568(19) 0.39025(7) 1.21381(8) 0.0339(4) Uani 1 1 d . . . . .
H14A H 1.3442 0.4103 1.2156 0.051 Uiso 1 1 calc GR . . . .
H14B H 1.4578 0.3929 1.2494 0.051 Uiso 1 1 calc GR . . . .
H14C H 1.3737 0.3625 1.2120 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.79745(17) 0.33233(6) 1.00925(9) 0.0284(4) Uani 1 1 d . . . . .
C16 C 0.69378(19) 0.31040(7) 1.00083(11) 0.0376(5) Uani 1 1 d . . . . .
H16 H 0.6571 0.3004 1.0341 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6457(2) 0.30351(8) 0.94282(12) 0.0448(5) Uani 1 1 d . . . . .
H17 H 0.5767 0.2887 0.9368 0.054 Uiso 1 1 calc R . . . .
C18 C 0.70015(18) 0.31872(7) 0.89369(11) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.6690 0.3141 0.8542 0.044 Uiso 1 1 calc R . . . .
C19 C 0.80181(16) 0.34085(6) 0.90454(9) 0.0261(4) Uani 1 1 d . . . . .
C20 C 0.85601(17) 0.36035(6) 0.85063(9) 0.0284(4) Uani 1 1 d . . . . .
H20A H 0.8493 0.3406 0.8172 0.034 Uiso 1 1 calc R . . . .
H20B H 0.8116 0.3851 0.8382 0.034 Uiso 1 1 calc R . . . .
C21 C 0.88902(18) 0.46332(6) 0.97606(10) 0.0327(4) Uani 1 1 d . . . . .
C22 C 0.8335(2) 0.49964(7) 0.95349(13) 0.0442(5) Uani 1 1 d . . . . .
H22 H 0.7979 0.5176 0.9797 0.053 Uiso 1 1 calc R . . . .
C23 C 0.8314(2) 0.50872(7) 0.89266(13) 0.0492(6) Uani 1 1 d . . . . .
H23 H 0.7943 0.5328 0.8774 0.059 Uiso 1 1 calc R . . . .
C24 C 0.8850(2) 0.48173(7) 0.85409(11) 0.0404(5) Uani 1 1 d . . . . .
H24 H 0.8845 0.4872 0.8127 0.048 Uiso 1 1 calc R . . . .
C25 C 0.93941(17) 0.44643(6) 0.87920(9) 0.0289(4) Uani 1 1 d . . . . .
C26 C 0.99884(18) 0.41580(6) 0.83976(8) 0.0276(4) Uani 1 1 d . . . . .
H26A H 0.9683 0.4187 0.7979 0.033 Uiso 1 1 calc R . . . .
H26B H 1.0813 0.4216 0.8416 0.033 Uiso 1 1 calc R . . . .
C27 C 1.08109(15) 0.26854(6) 0.95945(9) 0.0254(4) Uani 1 1 d . . . . .
C28 C 1.09085(17) 0.22989(6) 0.93083(10) 0.0315(4) Uani 1 1 d . . . . .
H28 H 1.1027 0.2056 0.9539 0.038 Uiso 1 1 calc R . . . .
C29 C 1.08300(19) 0.22765(7) 0.86837(10) 0.0352(4) Uani 1 1 d . . . . .
H29 H 1.0874 0.2019 0.8489 0.042 Uiso 1 1 calc R . . . .
C30 C 1.06852(18) 0.26428(7) 0.83509(9) 0.0318(4) Uani 1 1 d . . . . .
H30 H 1.0622 0.2636 0.7929 0.038 Uiso 1 1 calc R . . . .
C31 C 1.06362(16) 0.30195(6) 0.86619(8) 0.0243(3) Uani 1 1 d . . . . .
C32 C 1.05662(18) 0.34301(6) 0.83237(8) 0.0276(4) Uani 1 1 d . . . . .
H32A H 1.1334 0.3552 0.8320 0.033 Uiso 1 1 calc R . . . .
H32B H 1.0278 0.3381 0.7906 0.033 Uiso 1 1 calc R . . . .
C33 C 0.85118(19) 0.33983(7) 1.07205(9) 0.0355(4) Uani 1 1 d . . . . .
H33A H 0.9323 0.3456 1.0702 0.053 Uiso 1 1 calc GR . . . .
H33B H 0.8415 0.3154 1.0965 0.053 Uiso 1 1 calc GR . . . .
H33C H 0.8142 0.3634 1.0897 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.8882(2) 0.45162(8) 1.04165(10) 0.0410(5) Uani 1 1 d . . . . .
H34A H 0.8190 0.4361 1.0481 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.8904 0.4766 1.0660 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.9548 0.4346 1.0530 0.062 Uiso 1 1 calc GR . . . .
C35 C 1.08027(19) 0.27090(7) 1.02716(9) 0.0323(4) Uani 1 1 d . . . . .
H35A H 1.1095 0.2977 1.0409 0.048 Uiso 1 1 calc GR . . . .
H35B H 1.1283 0.2491 1.0452 0.048 Uiso 1 1 calc GR . . . .
H35C H 1.0024 0.2675 1.0388 0.048 Uiso 1 1 calc GR . . . .
Zn2 Zn 0.44481(2) 0.36536(2) 0.45341(2) 0.02052(7) Uani 1 1 d . . . . .
O3 O 0.35629(11) 0.37013(4) 0.37261(5) 0.0219(2) Uani 1 1 d . . . . .
O4 O 0.27692(11) 0.38447(4) 0.48044(5) 0.0235(2) Uani 1 1 d . . . . .
N5 N 0.50065(13) 0.36158(5) 0.54701(6) 0.0223(3) Uani 1 1 d . . . . .
N6 N 0.60928(13) 0.33545(5) 0.44119(7) 0.0217(3) Uani 1 1 d . . . . .
N7 N 0.53403(13) 0.42666(5) 0.46958(7) 0.0234(3) Uani 1 1 d . . . . .
N8 N 0.39626(13) 0.29587(5) 0.48218(7) 0.0230(3) Uani 1 1 d . . . . .
C36 C 0.24788(15) 0.37874(5) 0.37474(8) 0.0193(3) Uani 1 1 d . . . . .
C37 C 0.20346(15) 0.38626(5) 0.43476(8) 0.0203(3) Uani 1 1 d . . . . .
C38 C 0.08113(15) 0.39504(5) 0.43795(8) 0.0218(3) Uani 1 1 d . . . . .
C39 C 0.01429(16) 0.39648(6) 0.38418(8) 0.0244(3) Uani 1 1 d . . . . .
H39 H -0.0645 0.4018 0.3860 0.029 Uiso 1 1 calc R . . . .
C40 C 0.05720(15) 0.39044(5) 0.32529(8) 0.0224(3) Uani 1 1 d . . . . .
C41 C 0.17230(15) 0.38133(5) 0.32180(8) 0.0210(3) Uani 1 1 d . . . . .
H41 H 0.2010 0.3768 0.2840 0.025 Uiso 1 1 calc R . . . .
C42 C 0.03139(16) 0.40351(6) 0.49941(8) 0.0258(4) Uani 1 1 d . . . . .
C43 C 0.04993(19) 0.36542(7) 0.54163(9) 0.0324(4) Uani 1 1 d . . . . .
H43A H 0.0074 0.3419 0.5245 0.049 Uiso 1 1 calc GR . . . .
H43B H 0.0230 0.3720 0.5807 0.049 Uiso 1 1 calc GR . . . .
H43C H 0.1309 0.3586 0.5460 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.09156(18) 0.44215(7) 0.52916(9) 0.0328(4) Uani 1 1 d . . . . .
H44A H 0.1722 0.4361 0.5384 0.049 Uiso 1 1 calc GR . . . .
H44B H 0.0560 0.4489 0.5659 0.049 Uiso 1 1 calc GR . . . .
H44C H 0.0840 0.4655 0.5017 0.049 Uiso 1 1 calc GR . . . .
C45 C -0.09912(18) 0.41266(7) 0.49222(10) 0.0362(4) Uani 1 1 d . . . . .
H45A H -0.1127 0.4371 0.4673 0.054 Uiso 1 1 calc GR . . . .
H45B H -0.1275 0.4175 0.5315 0.054 Uiso 1 1 calc GR . . . .
H45C H -0.1388 0.3891 0.4734 0.054 Uiso 1 1 calc GR . . . .
C46 C -0.02799(16) 0.39310(6) 0.26883(9) 0.0277(4) Uani 1 1 d . . . . .
C47 C -0.1027(3) 0.43220(11) 0.27127(14) 0.0685(10) Uani 1 1 d . . . . .
H47A H -0.1470 0.4310 0.3064 0.103 Uiso 1 1 calc GR . . . .
H47B H -0.1544 0.4337 0.2354 0.103 Uiso 1 1 calc GR . . . .
H47C H -0.0540 0.4566 0.2735 0.103 Uiso 1 1 calc GR . . . .
C48 C -0.1034(3) 0.35424(11) 0.26681(14) 0.0636(9) Uani 1 1 d . . . . .
H48A H -0.0559 0.3298 0.2626 0.095 Uiso 1 1 calc GR . . . .
H48B H -0.1597 0.3560 0.2328 0.095 Uiso 1 1 calc GR . . . .
H48C H -0.1423 0.3522 0.3037 0.095 Uiso 1 1 calc GR . . . .
C49 C 0.0347(2) 0.39478(12) 0.21021(11) 0.0573(8) Uani 1 1 d . . . . .
H49A H 0.0879 0.4179 0.2120 0.086 Uiso 1 1 calc GR . . . .
H49B H -0.0210 0.3984 0.1763 0.086 Uiso 1 1 calc GR . . . .
H49C H 0.0765 0.3691 0.2056 0.086 Uiso 1 1 calc GR . . . .
C50 C 0.65126(16) 0.31954(6) 0.39032(8) 0.0253(4) Uani 1 1 d . . . . .
C51 C 0.74727(18) 0.29315(7) 0.39356(10) 0.0330(4) Uani 1 1 d . . . . .
H51 H 0.7761 0.2827 0.3583 0.040 Uiso 1 1 calc R . . . .
C52 C 0.79916(18) 0.28263(7) 0.44958(11) 0.0383(5) Uani 1 1 d . . . . .
H52 H 0.8621 0.2644 0.4524 0.046 Uiso 1 1 calc R . . . .
C53 C 0.75707(17) 0.29927(7) 0.50155(10) 0.0326(4) Uani 1 1 d . . . . .
H53 H 0.7915 0.2927 0.5397 0.039 Uiso 1 1 calc R . . . .
C54 C 0.66267(15) 0.32591(6) 0.49556(8) 0.0238(3) Uani 1 1 d . . . . .
C55 C 0.62274(16) 0.34699(6) 0.55196(8) 0.0270(4) Uani 1 1 d . . . . .
H55A H 0.6326 0.3274 0.5856 0.032 Uiso 1 1 calc R . . . .
H55B H 0.6726 0.3709 0.5616 0.032 Uiso 1 1 calc R . . . .
C56 C 0.58392(16) 0.45247(6) 0.43052(8) 0.0259(4) Uani 1 1 d . . . . .
C57 C 0.65030(17) 0.48681(6) 0.45117(10) 0.0307(4) Uani 1 1 d . . . . .
H57 H 0.6842 0.5042 0.4237 0.037 Uiso 1 1 calc R . . . .
C58 C 0.66521(18) 0.49471(6) 0.51266(10) 0.0329(4) Uani 1 1 d . . . . .
H58 H 0.7083 0.5177 0.5270 0.039 Uiso 1 1 calc R . . . .
C59 C 0.61532(17) 0.46803(6) 0.55274(9) 0.0299(4) Uani 1 1 d . . . . .
H59 H 0.6255 0.4724 0.5944 0.036 Uiso 1 1 calc R . . . .
C60 C 0.55001(16) 0.43460(6) 0.52955(8) 0.0243(3) Uani 1 1 d . . . . .
C61 C 0.49161(17) 0.40471(6) 0.57069(8) 0.0266(4) Uani 1 1 d . . . . .
H61A H 0.5285 0.4063 0.6115 0.032 Uiso 1 1 calc R . . . .
H61B H 0.4107 0.4123 0.5724 0.032 Uiso 1 1 calc R . . . .
C62 C 0.37725(15) 0.26071(6) 0.44916(9) 0.0260(4) Uani 1 1 d . . . . .
C63 C 0.36517(17) 0.22179(6) 0.47673(10) 0.0327(4) Uani 1 1 d . . . . .
H63 H 0.3490 0.1980 0.4532 0.039 Uiso 1 1 calc R . . . .
C64 C 0.37729(19) 0.21871(7) 0.53908(11) 0.0366(5) Uani 1 1 d . . . . .
H64 H 0.3706 0.1928 0.5580 0.044 Uiso 1 1 calc R . . . .
C65 C 0.39956(18) 0.25458(7) 0.57321(9) 0.0326(4) Uani 1 1 d . . . . .
H65 H 0.4097 0.2533 0.6153 0.039 Uiso 1 1 calc R . . . .
C66 C 0.40640(16) 0.29257(6) 0.54305(8) 0.0250(4) Uani 1 1 d . . . . .
C67 C 0.42366(17) 0.33289(6) 0.57799(8) 0.0265(4) Uani 1 1 d . . . . .
H67A H 0.3492 0.3463 0.5817 0.032 Uiso 1 1 calc R . . . .
H67B H 0.4573 0.3269 0.6185 0.032 Uiso 1 1 calc R . . . .
C68 C 0.59418(18) 0.33131(7) 0.32974(8) 0.0319(4) Uani 1 1 d . . . . .
H68A H 0.5151 0.3391 0.3344 0.048 Uiso 1 1 calc GR . . . .
H68B H 0.5962 0.3078 0.3026 0.048 Uiso 1 1 calc GR . . . .
H68C H 0.6346 0.3545 0.3134 0.048 Uiso 1 1 calc GR . . . .
C69 C 0.5668(2) 0.44299(7) 0.36401(9) 0.0368(5) Uani 1 1 d . . . . .
H69A H 0.6259 0.4240 0.3528 0.055 Uiso 1 1 calc GR . . . .
H69B H 0.5715 0.4685 0.3413 0.055 Uiso 1 1 calc GR . . . .
H69C H 0.4920 0.4304 0.3554 0.055 Uiso 1 1 calc GR . . . .
C70 C 0.37410(19) 0.26434(7) 0.38146(9) 0.0320(4) Uani 1 1 d . . . . .
H70A H 0.3414 0.2909 0.3691 0.048 Uiso 1 1 calc GR . . . .
H70B H 0.3275 0.2422 0.3633 0.048 Uiso 1 1 calc GR . . . .
H70C H 0.4514 0.2623 0.3685 0.048 Uiso 1 1 calc GR . . . .
P2A P 0.73820(11) 0.26520(4) 0.70251(6) 0.0392(10) Uani 0.753(5) 1 d D . P A 1
F7A F 0.6569(2) 0.26620(9) 0.75643(10) 0.1002(12) Uani 0.753(5) 1 d D U P A 1
F8A F 0.7413(3) 0.31424(5) 0.70203(12) 0.161(3) Uani 0.753(5) 1 d D U P A 1
F9A F 0.84664(18) 0.26457(10) 0.74914(10) 0.0981(14) Uani 0.753(5) 1 d D U P A
1
F10A F 0.62981(17) 0.26586(9) 0.65597(10) 0.0899(12) Uani 0.753(5) 1 d D U P A
1
F11A F 0.7349(3) 0.21613(5) 0.70319(11) 0.0944(14) Uani 0.753(5) 1 d D U P A 1
F12A F 0.81965(19) 0.26410(9) 0.64884(9) 0.0910(10) Uani 0.753(5) 1 d D U P A 1
P2B P 0.7431(3) 0.26520(12) 0.70083(17) 0.029(3) Uani 0.247(5) 1 d D . P A 2
F7B F 0.7028(7) 0.2677(3) 0.7670(2) 0.1002(12) Uani 0.247(5) 1 d D U P A 2
F8B F 0.8281(6) 0.3027(2) 0.7149(4) 0.175(9) Uani 0.247(5) 1 d D U P A 2
F9B F 0.8408(6) 0.2336(2) 0.7228(4) 0.155(7) Uani 0.247(5) 1 d D U P A 2
F10B F 0.6454(5) 0.2968(3) 0.6790(3) 0.099(5) Uani 0.247(5) 1 d D U P A 2
F11B F 0.6581(7) 0.2277(2) 0.6868(5) 0.191(9) Uani 0.247(5) 1 d D U P A 2
F12B F 0.7833(6) 0.2627(3) 0.6347(2) 0.0910(10) Uani 0.247(5) 1 d D U P A 2
P1 P 1.23210(5) 0.44720(2) 0.71453(2) 0.03490(12) Uani 1 1 d . . . . .
F1 F 1.27053(16) 0.41326(6) 0.76481(7) 0.0599(4) Uani 1 1 d . . . . .
F2 F 1.12237(15) 0.41900(5) 0.69470(8) 0.0603(4) Uani 1 1 d . . . . .
F3 F 1.15881(16) 0.47078(5) 0.76244(7) 0.0558(4) Uani 1 1 d . . . . .
F4 F 1.30414(18) 0.42297(8) 0.66691(8) 0.0788(6) Uani 1 1 d . . . . .
F5 F 1.34072(18) 0.47562(8) 0.73530(10) 0.0859(7) Uani 1 1 d . . . . .
F6 F 1.19210(16) 0.48126(5) 0.66405(6) 0.0584(4) Uani 1 1 d . . . . .
C71 C 0.78638(19) 0.42622(7) 0.69469(10) 0.0360(4) Uani 1 1 d . . . . .
H71 H 0.8073 0.3981 0.6925 0.043 Uiso 1 1 calc R . . . .
C72 C 0.8574(2) 0.45699(10) 0.67267(12) 0.0527(7) Uani 1 1 d . . . . .
H72 H 0.9263 0.4492 0.6565 0.063 Uiso 1 1 calc R . . . .
C73 C 0.8283(3) 0.49847(10) 0.67429(13) 0.0588(8) Uani 1 1 d . . . . .
H73 H 0.8756 0.5188 0.6587 0.071 Uiso 1 1 calc R . . . .
C74 C 0.7273(3) 0.50933(9) 0.69963(12) 0.0530(7) Uani 1 1 d . . . . .
H74 H 0.7071 0.5375 0.7013 0.064 Uiso 1 1 calc R . . . .
C75 C 0.6559(3) 0.48038(9) 0.72230(11) 0.0495(6) Uani 1 1 d . . . . .
H75 H 0.5885 0.4889 0.7393 0.059 Uiso 1 1 calc R . . . .
C76 C 0.6838(2) 0.43741(9) 0.72014(10) 0.0412(5) Uani 1 1 d . . . . .
C77 C 0.6058(3) 0.40589(12) 0.74507(14) 0.0642(8) Uani 1 1 d . . . . .
H77A H 0.6189 0.3790 0.7271 0.096 Uiso 1 1 calc GR . . . .
H77B H 0.5267 0.4141 0.7360 0.096 Uiso 1 1 calc GR . . . .
H77C H 0.6213 0.4041 0.7883 0.096 Uiso 1 1 calc GR . . . .
C78 C 1.2001(2) 0.19202(7) 1.19508(10) 0.0405(5) Uani 1 1 d . . . . .
H78 H 1.1955 0.1630 1.1912 0.049 Uiso 1 1 calc R . . . .
C79 C 1.1087(2) 0.21653(8) 1.17285(10) 0.0437(5) Uani 1 1 d . . . . .
H79 H 1.0430 0.2039 1.1542 0.052 Uiso 1 1 calc R . . . .
C80 C 1.1135(2) 0.25987(8) 1.17799(10) 0.0454(6) Uani 1 1 d . . . . .
H80 H 1.0509 0.2763 1.1638 0.054 Uiso 1 1 calc R . . . .
C81 C 1.2124(2) 0.27836(8) 1.20447(10) 0.0441(5) Uani 1 1 d . . . . .
H81 H 1.2171 0.3074 1.2073 0.053 Uiso 1 1 calc R . . . .
C82 C 1.3050(2) 0.25377(7) 1.22703(10) 0.0398(5) Uani 1 1 d . . . . .
H82 H 1.3713 0.2665 1.2448 0.048 Uiso 1 1 calc R . . . .
C83 C 1.2995(2) 0.21025(7) 1.22331(9) 0.0378(5) Uani 1 1 d . . . . .
C84 C 1.3971(2) 0.18347(9) 1.24912(12) 0.0503(6) Uani 1 1 d . . . . .
H84A H 1.3951 0.1822 1.2925 0.075 Uiso 1 1 calc GR . . . .
H84B H 1.4695 0.1953 1.2389 0.075 Uiso 1 1 calc GR . . . .
H84C H 1.3894 0.1557 1.2325 0.075 Uiso 1 1 calc GR . . . .


_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
Zn1 O1 2.0160(12) . ?
Zn1 O2 2.1243(13) . ?
Zn1 N1 2.1279(15) . ?
Zn1 N2 2.1412(16) . ?
Zn1 N3 2.2752(16) . ?
Zn1 N4 2.3452(15) . ?
O1 C1 1.284(2) . ?
O2 C2 1.272(2) . ?
N1 C20 1.479(2) . ?
N1 C26 1.480(2) . ?
N1 C32 1.476(2) . ?
N2 C15 1.355(2) . ?
N2 C19 1.349(2) . ?
N3 C21 1.349(3) . ?
N3 C25 1.346(3) . ?
N4 C27 1.347(2) . ?
N4 C31 1.350(2) . ?
C1 C2 1.473(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.444(2) . ?
C3 C4 1.368(3) . ?
C3 C7 1.535(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.438(2) . ?
C5 C6 1.372(2) . ?
C5 C11 1.528(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.534(3) . ?
C7 C9 1.540(3) . ?
C7 C10 1.536(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.535(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.528(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.389(3) . ?
C15 C33 1.498(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 C20 1.517(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.399(3) . ?
C21 C34 1.496(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 C26 1.506(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.393(3) . ?
C27 C35 1.497(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 C32 1.506(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Zn2 O3 1.9991(12) . ?
Zn2 O4 2.1594(13) . ?
Zn2 N5 2.1244(14) . ?
Zn2 N6 2.1620(15) . ?
Zn2 N7 2.2273(15) . ?
Zn2 N8 2.3824(15) . ?
O3 C36 1.288(2) . ?
O4 C37 1.274(2) . ?
N5 C55 1.484(2) . ?
N5 C61 1.477(2) . ?
N5 C67 1.478(2) . ?
N6 C50 1.353(2) . ?
N6 C54 1.345(2) . ?
N7 C56 1.350(2) . ?
N7 C60 1.348(2) . ?
N8 C62 1.347(2) . ?
N8 C66 1.345(2) . ?
C36 C37 1.474(2) . ?
C36 C41 1.412(2) . ?
C37 C38 1.449(2) . ?
C38 C39 1.371(3) . ?
C38 C42 1.534(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.437(2) . ?
C40 C41 1.370(2) . ?
C40 C46 1.536(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.537(3) . ?
C42 C44 1.539(3) . ?
C42 C45 1.535(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.520(3) . ?
C46 C48 1.514(3) . ?
C46 C49 1.528(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.391(3) . ?
C50 C68 1.497(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(3) . ?
C54 C55 1.515(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.396(3) . ?
C56 C69 1.498(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.383(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.384(3) . ?
C60 C61 1.509(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.393(3) . ?
C62 C70 1.497(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.377(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(3) . ?
C66 C67 1.505(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
P2A F7A 1.5685(12) . ?
P2A F8A 1.5637(12) . ?
P2A F9A 1.5659(12) . ?
P2A F10A 1.5644(12) . ?
P2A F11A 1.5649(12) . ?
P2A F12A 1.5652(12) . ?
P2B F7B 1.5663(13) . ?
P2B F8B 1.5650(13) . ?
P2B F9B 1.5652(13) . ?
P2B F10B 1.5649(13) . ?
P2B F11B 1.5652(13) . ?
P2B F12B 1.5650(13) . ?
P1 F1 1.5911(16) . ?
P1 F2 1.5915(17) . ?
P1 F3 1.5901(15) . ?
P1 F4 1.5872(17) . ?
P1 F5 1.5904(19) . ?
P1 F6 1.6008(16) . ?
C71 H71 0.9300 . ?
C71 C72 1.389(4) . ?
C71 C76 1.394(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.366(5) . ?
C73 H73 0.9300 . ?
C73 C74 1.375(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.357(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.409(4) . ?
C76 C77 1.482(4) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9300 . ?
C78 C79 1.377(4) . ?
C78 C83 1.395(4) . ?
C79 H79 0.9300 . ?
C79 C80 1.387(4) . ?
C80 H80 0.9300 . ?
C80 C81 1.380(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.392(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.391(3) . ?
C83 C84 1.497(4) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 79.38(5) . . ?
O1 Zn1 N1 167.06(6) . . ?
O1 Zn1 N2 108.60(6) . . ?
O1 Zn1 N3 105.74(6) . . ?
O1 Zn1 N4 101.35(5) . . ?
O2 Zn1 N1 87.84(5) . . ?
O2 Zn1 N2 171.08(5) . . ?
O2 Zn1 N3 92.35(5) . . ?
O2 Zn1 N4 90.81(5) . . ?
N1 Zn1 N2 84.01(6) . . ?
N1 Zn1 N3 76.57(6) . . ?
N1 Zn1 N4 76.61(6) . . ?
N2 Zn1 N3 89.30(6) . . ?
N2 Zn1 N4 83.78(6) . . ?
N3 Zn1 N4 152.85(6) . . ?
C1 O1 Zn1 114.12(11) . . ?
C2 O2 Zn1 111.69(11) . . ?
C20 N1 Zn1 108.00(11) . . ?
C20 N1 C26 111.34(15) . . ?
C26 N1 Zn1 106.54(11) . . ?
C32 N1 Zn1 108.79(11) . . ?
C32 N1 C20 111.81(15) . . ?
C32 N1 C26 110.17(15) . . ?
C15 N2 Zn1 130.03(13) . . ?
C19 N2 Zn1 110.18(12) . . ?
C19 N2 C15 119.11(16) . . ?
C21 N3 Zn1 130.45(14) . . ?
C25 N3 Zn1 110.39(12) . . ?
C25 N3 C21 118.73(18) . . ?
C27 N4 Zn1 131.41(12) . . ?
C27 N4 C31 118.24(16) . . ?
C31 N4 Zn1 109.52(12) . . ?
O1 C1 C2 117.88(15) . . ?
O1 C1 C6 122.38(15) . . ?
C6 C1 C2 119.73(15) . . ?
O2 C2 C1 116.71(15) . . ?
O2 C2 C3 124.44(15) . . ?
C3 C2 C1 118.85(15) . . ?
C2 C3 C7 119.65(16) . . ?
C4 C3 C2 117.56(16) . . ?
C4 C3 C7 122.78(16) . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.30(17) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C11 117.97(16) . . ?
C6 C5 C4 118.84(16) . . ?
C6 C5 C11 123.18(16) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.69(15) . . ?
C5 C6 H6 119.7 . . ?
C3 C7 C9 109.02(16) . . ?
C3 C7 C10 111.75(16) . . ?
C8 C7 C3 109.47(16) . . ?
C8 C7 C9 110.27(16) . . ?
C8 C7 C10 107.91(18) . . ?
C10 C7 C9 108.41(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C12 109.58(16) . . ?
C13 C11 C5 109.09(16) . . ?
C13 C11 C12 110.1(2) . . ?
C13 C11 C14 108.72(18) . . ?
C14 C11 C5 111.69(15) . . ?
C14 C11 C12 107.66(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 120.64(19) . . ?
N2 C15 C33 119.22(17) . . ?
C16 C15 C33 120.15(18) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
N2 C19 C18 122.50(19) . . ?
N2 C19 C20 119.50(16) . . ?
C18 C19 C20 117.93(18) . . ?
N1 C20 C19 115.54(15) . . ?
N1 C20 H20A 108.4 . . ?
N1 C20 H20B 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
N3 C21 C22 120.8(2) . . ?
N3 C21 C34 118.08(19) . . ?
C22 C21 C34 121.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 H24 121.0 . . ?
N3 C25 C24 123.2(2) . . ?
N3 C25 C26 116.26(16) . . ?
C24 C25 C26 120.54(19) . . ?
N1 C26 C25 109.39(15) . . ?
N1 C26 H26A 109.8 . . ?
N1 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 C28 121.39(18) . . ?
N4 C27 C35 118.34(17) . . ?
C28 C27 C35 120.24(17) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.90(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 118.99(19) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.41(19) . . ?
C31 C30 H30 120.8 . . ?
N4 C31 C30 123.00(18) . . ?
N4 C31 C32 116.30(16) . . ?
C30 C31 C32 120.67(17) . . ?
N1 C32 C31 110.77(15) . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C15 C33 H33A 109.5 . . ?
C15 C33 H33B 109.5 . . ?
C15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 Zn2 O4 79.09(5) . . ?
O3 Zn2 N5 166.84(6) . . ?
O3 Zn2 N6 108.81(5) . . ?
O3 Zn2 N7 106.18(5) . . ?
O3 Zn2 N8 101.13(5) . . ?
O4 Zn2 N6 167.30(5) . . ?
O4 Zn2 N7 97.11(5) . . ?
O4 Zn2 N8 87.44(5) . . ?
N5 Zn2 O4 88.00(5) . . ?
N5 Zn2 N6 83.47(6) . . ?
N5 Zn2 N7 77.76(6) . . ?
N5 Zn2 N8 75.49(6) . . ?
N6 Zn2 N7 90.29(6) . . ?
N6 Zn2 N8 81.33(5) . . ?
N7 Zn2 N8 152.68(5) . . ?
C36 O3 Zn2 115.01(11) . . ?
C37 O4 Zn2 110.91(11) . . ?
C55 N5 Zn2 108.20(11) . . ?
C61 N5 Zn2 105.50(11) . . ?
C61 N5 C55 110.88(15) . . ?
C61 N5 C67 110.63(14) . . ?
C67 N5 Zn2 109.47(11) . . ?
C67 N5 C55 111.92(15) . . ?
C50 N6 Zn2 129.73(12) . . ?
C54 N6 Zn2 109.95(12) . . ?
C54 N6 C50 119.12(16) . . ?
C56 N7 Zn2 130.27(13) . . ?
C60 N7 Zn2 110.63(12) . . ?
C60 N7 C56 118.52(16) . . ?
C62 N8 Zn2 131.47(12) . . ?
C66 N8 Zn2 109.48(12) . . ?
C66 N8 C62 118.37(16) . . ?
O3 C36 C37 118.00(15) . . ?
O3 C36 C41 122.02(15) . . ?
C41 C36 C37 119.98(15) . . ?
O4 C37 C36 116.69(15) . . ?
O4 C37 C38 124.72(16) . . ?
C38 C37 C36 118.59(15) . . ?
C37 C38 C42 120.35(16) . . ?
C39 C38 C37 117.23(16) . . ?
C39 C38 C42 122.39(16) . . ?
C38 C39 H39 117.7 . . ?
C38 C39 C40 124.68(17) . . ?
C40 C39 H39 117.7 . . ?
C39 C40 C46 118.95(16) . . ?
C41 C40 C39 118.58(16) . . ?
C41 C40 C46 122.45(16) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.89(16) . . ?
C40 C41 H41 119.6 . . ?
C38 C42 C43 110.62(15) . . ?
C38 C42 C44 109.37(15) . . ?
C38 C42 C45 111.68(16) . . ?
C43 C42 C44 109.51(16) . . ?
C45 C42 C43 107.90(16) . . ?
C45 C42 C44 107.70(16) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C40 110.53(17) . . ?
C47 C46 C49 107.8(2) . . ?
C48 C46 C40 108.30(17) . . ?
C48 C46 C47 110.1(2) . . ?
C48 C46 C49 108.1(2) . . ?
C49 C46 C40 111.94(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C50 C51 121.06(17) . . ?
N6 C50 C68 119.07(16) . . ?
C51 C50 C68 119.86(17) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.29(19) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.64(19) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.57(19) . . ?
C54 C53 H53 120.7 . . ?
N6 C54 C53 122.29(18) . . ?
N6 C54 C55 119.04(16) . . ?
C53 C54 C55 118.57(17) . . ?
N5 C55 C54 114.96(14) . . ?
N5 C55 H55A 108.5 . . ?
N5 C55 H55B 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
N7 C56 C57 121.30(18) . . ?
N7 C56 C69 118.03(17) . . ?
C57 C56 C69 120.67(18) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.51(18) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.24(19) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.61(19) . . ?
C60 C59 H59 120.7 . . ?
N7 C60 C59 122.81(18) . . ?
N7 C60 C61 115.87(16) . . ?
C59 C60 C61 121.32(17) . . ?
N5 C61 C60 109.21(14) . . ?
N5 C61 H61A 109.8 . . ?
N5 C61 H61B 109.8 . . ?
C60 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
N8 C62 C63 121.50(18) . . ?
N8 C62 C70 117.88(17) . . ?
C63 C62 C70 120.57(18) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.59(19) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.15(19) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.37(19) . . ?
C66 C65 H65 120.8 . . ?
N8 C66 C65 122.96(18) . . ?
N8 C66 C67 116.38(16) . . ?
C65 C66 C67 120.65(17) . . ?
N5 C67 C66 110.74(14) . . ?
N5 C67 H67A 109.5 . . ?
N5 C67 H67B 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C50 C68 H68A 109.5 . . ?
C50 C68 H68B 109.5 . . ?
C50 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C56 C69 H69A 109.5 . . ?
C56 C69 H69B 109.5 . . ?
C56 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
F8A P2A F7A 90.01(6) . . ?
F8A P2A F9A 89.98(6) . . ?
F8A P2A F10A 89.99(6) . . ?
F8A P2A F11A 179.81(8) . . ?
F8A P2A F12A 90.12(6) . . ?
F9A P2A F7A 89.83(6) . . ?
F10A P2A F7A 90.12(6) . . ?
F10A P2A F9A 179.94(10) . . ?
F10A P2A F11A 90.04(6) . . ?
F10A P2A F12A 90.03(6) . . ?
F11A P2A F7A 89.80(6) . . ?
F11A P2A F9A 90.00(6) . . ?
F11A P2A F12A 90.07(6) . . ?
F12A P2A F7A 179.80(9) . . ?
F12A P2A F9A 90.01(6) . . ?
F8B P2B F7B 89.99(6) . . ?
F8B P2B F9B 89.99(6) . . ?
F8B P2B F11B 179.93(9) . . ?
F8B P2B F12B 90.03(6) . . ?
F9B P2B F7B 89.97(6) . . ?
F10B P2B F7B 89.98(6) . . ?
F10B P2B F8B 90.00(6) . . ?
F10B P2B F9B 179.95(9) . . ?
F10B P2B F11B 90.01(6) . . ?
F10B P2B F12B 90.04(6) . . ?
F11B P2B F7B 89.95(6) . . ?
F11B P2B F9B 89.99(6) . . ?
F12B P2B F7B 179.97(10) . . ?
F12B P2B F9B 90.01(6) . . ?
F12B P2B F11B 90.03(6) . . ?
F1 P1 F2 89.20(10) . . ?
F1 P1 F6 179.43(11) . . ?
F2 P1 F6 90.34(10) . . ?
F3 P1 F1 89.62(9) . . ?
F3 P1 F2 89.86(10) . . ?
F3 P1 F5 89.22(12) . . ?
F3 P1 F6 90.04(9) . . ?
F4 P1 F1 89.83(10) . . ?
F4 P1 F2 89.36(12) . . ?
F4 P1 F3 179.05(12) . . ?
F4 P1 F5 91.56(14) . . ?
F4 P1 F6 90.50(10) . . ?
F5 P1 F1 90.57(11) . . ?
F5 P1 F2 179.05(12) . . ?
F5 P1 F6 89.89(11) . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C76 120.1(2) . . ?
C76 C71 H71 120.0 . . ?
C71 C72 H72 119.3 . . ?
C73 C72 C71 121.4(3) . . ?
C73 C72 H72 119.3 . . ?
C72 C73 H73 120.9 . . ?
C72 C73 C74 118.2(3) . . ?
C74 C73 H73 120.9 . . ?
C73 C74 H74 118.8 . . ?
C75 C74 C73 122.3(3) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.1(3) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 117.8(2) . . ?
C71 C76 C77 122.3(3) . . ?
C75 C76 C77 120.0(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 H78 119.6 . . ?
C79 C78 C83 120.7(2) . . ?
C83 C78 H78 119.6 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.7(2) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 H80 120.4 . . ?
C81 C80 C79 119.2(2) . . ?
C81 C80 H80 120.4 . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(2) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(2) . . ?
C83 C82 H82 119.7 . . ?
C78 C83 C84 120.6(2) . . ?
C82 C83 C78 118.4(2) . . ?
C82 C83 C84 121.1(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.383
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_vrf_PLAT002_3-znpf6             
;
PROBLEM: Number of Distance or Angle Restraints on AtSite         14 Note  
RESPONSE: The PF6 anions were disordered over two components, both were
restrained to ideal geometry
;
_vrf_PLAT003_3-znpf6             
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ...         12 Report
RESPONSE: PF6 anions were disordered over two components, the F atoms of each
component both were restrained to be similar
;
_vrf_PLAT083_3-znpf6             
;
PROBLEM: SHELXL Second Parameter in WGHT  Unusually Large       5.55 Why ? 
RESPONSE: Likely due to some disorder of crystal
;
_vrf_PLAT143_3-znpf6             
;
PROBLEM: s.u. on c - Axis Small or Missing ..............    0.00020 Ang.  
RESPONSE: Measured value
;
_vrf_PLAT178_3-znpf6             
;
PROBLEM: The CIF-Embedded .res File Contains SIMU Records          1 Report
RESPONSE: Applied to the atoms of the PF6 anions and toluene molecules
;
_vrf_PLAT220_3-znpf6             
;
PROBLEM: Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        3.5 Ratio 
RESPONSE: These relate to the tert-butyl group, where the terminal C and H
atoms have high thermal motion compared to the pivot carbon atom, C46, and 
the other carbon atoms in this molecule
;
_vrf_PLAT222_3-znpf6             
;
PROBLEM: Non-Solv.  Resd 2  H   Uiso(max)/Uiso(min) Range        4.1 Ratio 
RESPONSE: These relate to the tert-butyl group, where the terminal C and H
atoms have high thermal motion compared to the pivot carbon atom, C46, and 
the other carbon atoms in this molecule
;
_vrf_PLAT230_3-znpf6             
;
PROBLEM: Hirshfeld Test Diff for   C46      --C49       .        5.2 s.u.  
RESPONSE: These relate to the tert-butyl group, where the terminal C and H
atoms have high thermal motion compared to the pivot carbon atom, C46, and 
the other carbon atoms in this molecule
;
_vrf_PLAT232_3-znpf6             
;
PROBLEM: Hirshfeld Test Diff (M-X) Zn2      --N7        .        5.1 s.u.  
RESPONSE: These atoms were correctly assigned
;
_vrf_PLAT242_3-znpf6             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C46 Check 
RESPONSE: These relate to the tert-butyl group, where the terminal C and H
atoms have high thermal motion compared to the pivot carbon atom, C46, and 
the other carbon atoms in this molecule
;
_vrf_PLAT244_3-znpf6             
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check 
RESPONSE: The F atoms of the PF6 anion had higher thermal motion, moving around
the relatively static P atom
;
_vrf_PLAT250_3-znpf6             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note  
RESPONSE: Possible slight disorder of crystal
;
_vrf_PLAT304_3-znpf6             
;
PROBLEM: Non-Integer Number of Atoms in ...... Resd  5          1.73 Check 
RESPONSE: PF6 anions were disordered over two orientations
;
_vrf_PLAT333_3-znpf6             
;
PROBLEM: Large Aver C6-Ring C-C Dist. C36      -C41             1.42 Ang.  
RESPONSE: Due to some thermal motion
;
_vrf_PLAT790_3-znpf6             
;
PROBLEM: Center of Gravity not Within Unit Cell: Resd.  #          7 Note  
C7 H8
RESPONSE: Coordinates are fine
;
_vrf_PLAT860_3-znpf6             
;
PROBLEM: Number of Least-Squares Restraints .............        100 Note  
RESPONSE: The PF6 anions were restrained to ideal geometry and the ADP were
restrained to sensible values
;
_vrf_PLAT910_3-znpf6             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          4 Note  
RESPONSE: Behind beam stop
;
_vrf_PLAT911_3-znpf6             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Inside detector rejection region, or not otherwise measured
;
_vrf_PLAT912_3-znpf6             
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        222 Note  
RESPONSE: Not all reflections are measured above theta 73.
;
_vrf_PLAT260_3-znpf6             
;
PROBLEM: Large Average Ueq of Residue Including       P2A      0.096 Check 
RESPONSE: The PF6 anion is disordered over two orientations. The large
thermal parameters are consistent with disorder.
;
####################################################################### 
# 
# 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_2pf6-iii
_audit_block_doi                 10.5517/ccdc.csd.cc21n800
_database_code_depnum_ccdc_archive 'CCDC 1896301'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
loop_
_audit_author_name
_audit_author_address
'Robert Gable'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H29 Co N4 O2, F6 P, 1.5(C7 H8)'
_chemical_formula_sum            'C38.50 H41 Co F6 N4 O2 P'
_chemical_formula_weight         795.65

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear reddish orange'
_diffrn_ambient_temperature      130.01(10)
_chemical_oxdiff_formula         CoC38.5H41N4O2PF6
_chemical_oxdiff_usercomment     'Red-orange needle crystals from toluene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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                   15.4478(4)
_cell_length_b                   13.2858(3)
_cell_length_c                   18.4890(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.839(3)
_cell_angle_gamma                90
_cell_volume                     3684.46(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4733
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      73.6210
_cell_measurement_theta_min      4.1100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -1 12 0.3074
2 8 1 0.0558
3 -1 -12 0.3403
-2 -8 -1 0.0581
-10 1 0 0.0251
10 0 0 0.0151
_exptl_crystal_size_max          0.667
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0451 -0.5811 11.9437 0.4172 -0.4871 0.7673
2.3520 8.3076 0.8201 0.4919 -0.5762 -0.6528
2.6306 -0.7728 -11.9476 -0.4925 0.5753 -0.6531
-2.3620 -8.3090 -0.7805 -0.4905 0.5745 0.6553
-9.7504 0.5198 0.1603 0.6757 0.7130 0.1873
9.7911 -0.3925 -0.3440 -0.6728 -0.7099 -0.2082

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.846
_diffrn_reflns_theta_min         4.140
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -52.00   1.00    4.00    --  -41.87 -77.00  90.00   65
  2  ω   -103.00 -18.00   1.00    4.00    --  -41.87 -38.00 -30.00   85
  3  ω    -58.00  -2.00   1.00    4.00    --  -41.87 125.00 120.00   56
  4  ω     25.00  74.00   1.00    4.00    --   41.87-125.00 -60.00   49
  5  ω     63.00  90.00   1.00   20.00    --  105.57 -94.00  60.00   27
  6  ω     44.00  91.00   1.00   20.00    --  105.57 -30.00  90.00   47
  7  ω     73.00 152.00   1.00   20.00    --  105.57  77.00 120.00   79
  8  ω     84.00 178.00   1.00   20.00    --  105.57  45.00  30.00   94
  9  ω     42.00  92.00   1.00   20.00    --  105.57 -45.00 -90.00   50
 10  ω     47.00  98.00   1.00   20.00    --  105.57 -45.00-150.00   51
 11  ω     31.00  63.00   1.00   20.00    --  105.57 -30.00 150.00   32
 12  ω     31.00  94.00   1.00   20.00    --  105.57 -94.00-120.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0649174000
_diffrn_orient_matrix_UB_12      0.0754102000
_diffrn_orient_matrix_UB_13      0.0220499000
_diffrn_orient_matrix_UB_21      -0.0763642000
_diffrn_orient_matrix_UB_22      -0.0415858000
_diffrn_orient_matrix_UB_23      -0.0622719000
_diffrn_orient_matrix_UB_31      -0.0224481000
_diffrn_orient_matrix_UB_32      -0.0776240000
_diffrn_orient_matrix_UB_33      0.0547412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             7246
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.052
_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)+(0.0561P)²+2.0667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          
;
One toluene molecule was disordered over two positions, both components were
constrained to ideal geometry, the final occupancy factors were 
0.53(2):0.47(2).  The other toluene molecule was disordered over a centre of
symmetry
;
_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. Others
 Sof(C34B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C35B)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=1-FVAR(1)
 Sof(C34A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
 Fixed Sof: C38(0.5) H38(0.5) C37(0.5) H37(0.5) C36(0.5) H36(0.5) C41(0.5)
 C40(0.5) H40(0.5) C39(0.5) H39(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C29A(H29A), C30A(H30A),
 C31A(H31A), C32A(H32A), C33A(H33A), C29B(H29B), C30B(H30B), C31B(H31B),
 C32B(H32B), C33B(H33B), C38(H38), C37(H37), C36(H36), C40(H40), C39(H39)
3.c Fitted hexagon refined as free rotating group:
 C34A(C29A,C30A,C31A,C32A,C33A), C34B(C29B,C30B,C31B,C32B,C33B), C38(C37,C36,
 C41,C40,C39)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35A(H35A,H35B,
 H35C), C35B(H35D,H35E,H35F), C42(H42A,H42B,H42C)
;
_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 0.68336(3) 0.29305(3) 0.46074(2) 0.02404(11) Uani 1 1 d . . . . .
O1 O 0.72538(12) 0.18565(13) 0.53648(10) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.56476(12) 0.25459(13) 0.48963(11) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.61761(14) 0.39661(16) 0.37913(12) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.79604(14) 0.32701(15) 0.41145(12) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.69342(14) 0.43341(16) 0.52467(12) 0.0280(4) Uani 1 1 d . . . . .
N4 N 0.64740(14) 0.19475(16) 0.35537(12) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.66341(17) 0.13534(18) 0.55676(13) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.57231(17) 0.17549(19) 0.53061(14) 0.0266(5) Uani 1 1 d . . . . .
C3 C 0.49588(18) 0.1343(2) 0.54821(15) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.4423 0.1698 0.5275 0.038 Uiso 1 1 calc R . . . .
C4 C 0.48497(19) 0.0513(2) 0.59031(16) 0.0351(6) Uani 1 1 d . . . . .
H4 H 0.4257 0.0402 0.5947 0.042 Uiso 1 1 calc R . . . .
C5 C 0.5470(2) -0.0184(2) 0.62710(16) 0.0366(6) Uani 1 1 d . . . . .
H5 H 0.5254 -0.0707 0.6532 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6372(2) -0.0193(2) 0.62953(15) 0.0349(6) Uani 1 1 d . . . . .
H6 H 0.6696 -0.0738 0.6563 0.042 Uiso 1 1 calc R . . . .
C7 C 0.68738(18) 0.0475(2) 0.59864(14) 0.0293(5) Uani 1 1 d . . . . .
H7 H 0.7488 0.0307 0.6075 0.035 Uiso 1 1 calc R . . . .
C8 C 0.87209(17) 0.27407(19) 0.41937(15) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.91370(19) 0.2647(2) 0.36001(17) 0.0359(6) Uani 1 1 d . . . . .
H9 H 0.9663 0.2254 0.3656 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8780(2) 0.3127(2) 0.29378(17) 0.0400(7) Uani 1 1 d . . . . .
H10 H 0.9042 0.3047 0.2526 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8036(2) 0.3726(2) 0.28770(16) 0.0369(6) Uani 1 1 d . . . . .
H11 H 0.7798 0.4094 0.2433 0.044 Uiso 1 1 calc R . . . .
C12 C 0.76451(17) 0.3780(2) 0.34728(14) 0.0287(5) Uani 1 1 d . . . . .
C13 C 0.68484(18) 0.4447(2) 0.34549(15) 0.0312(5) Uani 1 1 d . . . . .
H13A H 0.7054 0.5079 0.3726 0.037 Uiso 1 1 calc R . . . .
H13B H 0.6567 0.4625 0.2931 0.037 Uiso 1 1 calc R . . . .
C14 C 0.74752(19) 0.4568(2) 0.59145(15) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.7416(2) 0.5501(2) 0.62406(17) 0.0398(7) Uani 1 1 d . . . . .
H15 H 0.7802 0.5653 0.6710 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6806(2) 0.6205(2) 0.58915(18) 0.0431(7) Uani 1 1 d . . . . .
H16 H 0.6754 0.6835 0.6120 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6267(2) 0.5971(2) 0.51947(18) 0.0382(6) Uani 1 1 d . . . . .
H17 H 0.5851 0.6448 0.4930 0.046 Uiso 1 1 calc R . . . .
C18 C 0.63489(18) 0.5031(2) 0.48952(16) 0.0312(6) Uani 1 1 d . . . . .
C19 C 0.57379(18) 0.4718(2) 0.41673(16) 0.0326(6) Uani 1 1 d . . . . .
H19A H 0.5183 0.4430 0.4260 0.039 Uiso 1 1 calc R . . . .
H19B H 0.5576 0.5314 0.3842 0.039 Uiso 1 1 calc R . . . .
C20 C 0.68450(17) 0.1093(2) 0.33773(15) 0.0294(5) Uani 1 1 d . . . . .
C21 C 0.6661(2) 0.0741(2) 0.26430(16) 0.0375(6) Uani 1 1 d . . . . .
H21 H 0.6915 0.0127 0.2531 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6113(2) 0.1283(3) 0.20867(16) 0.0413(7) Uani 1 1 d . . . . .
H22 H 0.5995 0.1058 0.1585 0.050 Uiso 1 1 calc R . . . .
C23 C 0.57344(19) 0.2165(2) 0.22672(16) 0.0368(6) Uani 1 1 d . . . . .
H23 H 0.5352 0.2556 0.1892 0.044 Uiso 1 1 calc R . . . .
C24 C 0.59237(17) 0.2464(2) 0.30012(15) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.55052(18) 0.3393(2) 0.32413(16) 0.0330(6) Uani 1 1 d . . . . .
H25A H 0.5260 0.3822 0.2802 0.040 Uiso 1 1 calc R . . . .
H25B H 0.5008 0.3196 0.3464 0.040 Uiso 1 1 calc R . . . .
C26 C 0.91254(18) 0.2291(2) 0.49344(16) 0.0338(6) Uani 1 1 d . . . . .
H26A H 0.9458 0.2809 0.5264 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.9531 0.1746 0.4876 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.8653 0.2021 0.5151 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.8133(2) 0.3795(2) 0.62883(17) 0.0413(7) Uani 1 1 d . . . . .
H27A H 0.7835 0.3141 0.6272 0.062 Uiso 1 1 calc GR . . . .
H27B H 0.8378 0.3990 0.6808 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.8616 0.3747 0.6030 0.062 Uiso 1 1 calc GR . . . .
C28 C 0.74836(19) 0.0522(2) 0.39746(16) 0.0335(6) Uani 1 1 d . . . . .
H28A H 0.8096 0.0659 0.3940 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.7362 -0.0200 0.3911 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.7411 0.0735 0.4464 0.050 Uiso 1 1 calc GR . . . .
P1A P 0.30202(5) 0.25110(5) 0.18903(4) 0.02935(16) Uani 1 1 d . . . . .
F1A F 0.24228(14) 0.31893(16) 0.22892(13) 0.0595(6) Uani 1 1 d . . . . .
F2A F 0.24194(18) 0.28323(18) 0.11079(12) 0.0708(7) Uani 1 1 d . . . . .
F3A F 0.23944(12) 0.15669(13) 0.19240(12) 0.0482(5) Uani 1 1 d . . . . .
F4A F 0.36597(12) 0.34527(12) 0.18725(10) 0.0429(4) Uani 1 1 d . . . . .
F5A F 0.36290(15) 0.22156(17) 0.26856(12) 0.0610(6) Uani 1 1 d . . . . .
F6A F 0.36252(16) 0.18427(16) 0.14978(15) 0.0672(7) Uani 1 1 d . . . . .
C34A C 0.9689(9) -0.0185(10) 0.6618(7) 0.046(3) Uani 0.53(2) 1 d . . P A 1
C29A C 0.9302(10) -0.0836(11) 0.7039(4) 0.058(4) Uani 0.53(2) 1 d G . P A 1
H29A H 0.9464 -0.0798 0.7568 0.070 Uiso 0.53(2) 1 calc R . P A 1
C30A C 0.8679(9) -0.1542(7) 0.6687(8) 0.059(4) Uani 0.53(2) 1 d G . P A 1
H30A H 0.8415 -0.1987 0.6975 0.071 Uiso 0.53(2) 1 calc R . P A 1
C31A C 0.8442(5) -0.1598(6) 0.5914(9) 0.055(3) Uani 0.53(2) 1 d G . P A 1
H31A H 0.8016 -0.2081 0.5673 0.066 Uiso 0.53(2) 1 calc R . P A 1
C32A C 0.8829(7) -0.0947(10) 0.5493(4) 0.046(3) Uani 0.53(2) 1 d G . P A 1
H32A H 0.8667 -0.0985 0.4965 0.055 Uiso 0.53(2) 1 calc R . P A 1
C33A C 0.9452(9) -0.0241(9) 0.5845(7) 0.041(3) Uani 0.53(2) 1 d G . P A 1
H33A H 0.9716 0.0204 0.5558 0.049 Uiso 0.53(2) 1 calc R . P A 1
C35A C 1.0384(7) 0.0547(13) 0.6975(11) 0.080(4) Uani 0.53(2) 1 d . . P A 1
H35A H 1.0447 0.0541 0.7515 0.120 Uiso 0.53(2) 1 calc GR . P A 1
H35B H 1.0211 0.1223 0.6780 0.120 Uiso 0.53(2) 1 calc GR . P A 1
H35C H 1.0953 0.0362 0.6865 0.120 Uiso 0.53(2) 1 calc GR . P A 1
C34B C 0.9719(10) -0.0049(11) 0.6483(7) 0.040(3) Uani 0.47(2) 1 d . . P A 2
C29B C 0.9576(10) -0.0530(12) 0.7112(6) 0.062(4) Uani 0.47(2) 1 d G . P A 2
H29B H 0.9877 -0.0304 0.7594 0.074 Uiso 0.47(2) 1 calc R . P A 2
C30B C 0.8993(10) -0.1341(10) 0.7036(10) 0.071(5) Uani 0.47(2) 1 d G . P A 2
H30B H 0.8896 -0.1670 0.7466 0.086 Uiso 0.47(2) 1 calc R . P A 2
C31B C 0.8552(7) -0.1672(6) 0.6330(13) 0.069(6) Uani 0.47(2) 1 d G . P A 2
H31B H 0.8154 -0.2226 0.6278 0.083 Uiso 0.47(2) 1 calc R . P A 2
C32B C 0.8695(7) -0.1191(9) 0.5701(9) 0.049(4) Uani 0.47(2) 1 d G . P A 2
H32B H 0.8394 -0.1417 0.5219 0.059 Uiso 0.47(2) 1 calc R . P A 2
C33B C 0.9278(11) -0.0380(11) 0.5778(6) 0.036(3) Uani 0.47(2) 1 d G . P A 2
H33B H 0.9375 -0.0051 0.5348 0.043 Uiso 0.47(2) 1 calc R . P A 2
C35B C 1.0347(8) 0.0867(9) 0.6577(11) 0.068(4) Uani 0.47(2) 1 d . . P A 2
H35D H 0.9999 0.1486 0.6565 0.102 Uiso 0.47(2) 1 calc GR . P A 2
H35E H 1.0655 0.0879 0.6171 0.102 Uiso 0.47(2) 1 calc GR . P A 2
H35F H 1.0787 0.0820 0.7055 0.102 Uiso 0.47(2) 1 calc GR . P A 2
C38 C 1.1051(3) 0.4067(4) 0.5129(4) 0.061(5) Uani 0.5 1 d . . P B -1
H38 H 1.1547 0.3629 0.5177 0.073 Uiso 0.5 1 calc R . P B -1
C37 C 1.0798(3) 0.4399(4) 0.5761(3) 0.0497(16) Uani 0.5 1 d G . P B -1
H37 H 1.1120 0.4187 0.6241 0.060 Uiso 0.5 1 calc R . P B -1
C36 C 1.0072(3) 0.5041(4) 0.5692(2) 0.041(3) Uani 0.5 1 d G . P B -1
H36 H 0.9898 0.5268 0.6124 0.049 Uiso 0.5 1 calc R . P B -1
C41 C 0.9599(3) 0.5351(4) 0.4990(3) 0.0333(12) Uani 0.5 1 d G . P B -1
C40 C 0.9853(3) 0.5019(4) 0.4358(2) 0.040(3) Uani 0.5 1 d G . P B -1
H40 H 0.9530 0.5231 0.3879 0.047 Uiso 0.5 1 calc R . P B -1
C39 C 1.0579(4) 0.4377(4) 0.4428(3) 0.0528(17) Uani 0.5 1 d G . P B -1
H39 H 1.0752 0.4150 0.3996 0.063 Uiso 0.5 1 calc R . P B -1
C42 C 0.8824(8) 0.6052(9) 0.4919(6) 0.047(3) Uani 0.5 1 d . . P B -1
H42A H 0.8271 0.5662 0.4835 0.070 Uiso 0.5 1 calc GR . P B -1
H42B H 0.8798 0.6508 0.4497 0.070 Uiso 0.5 1 calc GR . P B -1
H42C H 0.8896 0.6446 0.5378 0.070 Uiso 0.5 1 calc GR . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9958(18) . ?
Co1 O2 2.0907(18) . ?
Co1 N1 2.114(2) . ?
Co1 N2 2.196(2) . ?
Co1 N3 2.193(2) . ?
Co1 N4 2.300(2) . ?
O1 C1 1.294(3) . ?
O2 C2 1.284(3) . ?
N1 C13 1.477(3) . ?
N1 C19 1.471(3) . ?
N1 C25 1.478(3) . ?
N2 C8 1.347(3) . ?
N2 C12 1.352(3) . ?
N3 C14 1.351(4) . ?
N3 C18 1.347(4) . ?
N4 C20 1.346(3) . ?
N4 C24 1.350(3) . ?
C1 C2 1.474(4) . ?
C1 C7 1.400(4) . ?
C2 C3 1.408(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(4) . ?
C8 C26 1.488(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 C13 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(4) . ?
C14 C27 1.493(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 C19 1.506(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.400(4) . ?
C20 C28 1.499(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C24 C25 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1A F1A 1.5917(19) . ?
P1A F2A 1.579(2) . ?
P1A F3A 1.5939(18) . ?
P1A F4A 1.5993(17) . ?
P1A F5A 1.594(2) . ?
P1A F6A 1.585(2) . ?
C34A C29A 1.3900 . ?
C34A C33A 1.3900 . ?
C34A C35A 1.482(12) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C34B C29B 1.3900 . ?
C34B C33B 1.3900 . ?
C34B C35B 1.541(13) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 C42 1.498(14) . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 78.68(7) . . ?
O1 Co1 N1 170.50(8) . . ?
O1 Co1 N2 106.32(8) . . ?
O1 Co1 N3 105.10(8) . . ?
O1 Co1 N4 99.23(8) . . ?
O2 Co1 N1 92.33(8) . . ?
O2 Co1 N2 170.48(8) . . ?
O2 Co1 N3 91.35(8) . . ?
O2 Co1 N4 91.65(8) . . ?
N1 Co1 N2 82.14(8) . . ?
N1 Co1 N3 77.95(8) . . ?
N1 Co1 N4 77.74(8) . . ?
N2 Co1 N4 79.64(8) . . ?
N3 Co1 N2 95.04(8) . . ?
N3 Co1 N4 155.60(8) . . ?
C1 O1 Co1 115.69(16) . . ?
C2 O2 Co1 112.91(16) . . ?
C13 N1 Co1 108.42(15) . . ?
C13 N1 C25 112.4(2) . . ?
C19 N1 Co1 107.54(16) . . ?
C19 N1 C13 110.8(2) . . ?
C19 N1 C25 110.4(2) . . ?
C25 N1 Co1 107.09(16) . . ?
C8 N2 Co1 127.23(17) . . ?
C8 N2 C12 118.6(2) . . ?
C12 N2 Co1 108.19(16) . . ?
C14 N3 Co1 129.54(18) . . ?
C18 N3 Co1 111.78(18) . . ?
C18 N3 C14 118.7(2) . . ?
C20 N4 Co1 130.79(18) . . ?
C20 N4 C24 118.2(2) . . ?
C24 N4 Co1 109.47(17) . . ?
O1 C1 C2 115.6(2) . . ?
O1 C1 C7 118.3(2) . . ?
C7 C1 C2 126.0(2) . . ?
O2 C2 C1 115.7(2) . . ?
O2 C2 C3 119.4(2) . . ?
C3 C2 C1 124.8(2) . . ?
C2 C3 H3 114.3 . . ?
C4 C3 C2 131.4(3) . . ?
C4 C3 H3 114.3 . . ?
C3 C4 H4 114.9 . . ?
C3 C4 C5 130.2(3) . . ?
C5 C4 H4 114.9 . . ?
C4 C5 H5 116.8 . . ?
C6 C5 C4 126.4(3) . . ?
C6 C5 H5 116.8 . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 129.7(3) . . ?
C7 C6 H6 115.2 . . ?
C1 C7 H7 114.3 . . ?
C6 C7 C1 131.3(3) . . ?
C6 C7 H7 114.3 . . ?
N2 C8 C9 120.8(3) . . ?
N2 C8 C26 118.2(2) . . ?
C9 C8 C26 120.9(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 122.7(3) . . ?
N2 C12 C13 115.7(2) . . ?
C11 C12 C13 121.5(2) . . ?
N1 C13 C12 112.8(2) . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 120.7(3) . . ?
N3 C14 C27 117.9(2) . . ?
C15 C14 C27 121.4(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.3(3) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 122.8(3) . . ?
N3 C18 C19 116.5(2) . . ?
C17 C18 C19 120.6(3) . . ?
N1 C19 C18 110.4(2) . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C21 121.2(3) . . ?
N4 C20 C28 119.4(2) . . ?
C21 C20 C28 119.4(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
N4 C24 C23 123.1(3) . . ?
N4 C24 C25 115.5(2) . . ?
C23 C24 C25 121.4(3) . . ?
N1 C25 C24 110.2(2) . . ?
N1 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1A P1A F3A 90.18(11) . . ?
F1A P1A F4A 89.77(10) . . ?
F1A P1A F5A 89.51(13) . . ?
F2A P1A F1A 89.57(14) . . ?
F2A P1A F3A 91.12(12) . . ?
F2A P1A F4A 90.02(11) . . ?
F2A P1A F5A 178.57(13) . . ?
F2A P1A F6A 90.79(15) . . ?
F3A P1A F4A 178.86(12) . . ?
F5A P1A F3A 89.98(11) . . ?
F5A P1A F4A 88.88(11) . . ?
F6A P1A F1A 179.32(13) . . ?
F6A P1A F3A 90.38(10) . . ?
F6A P1A F4A 89.66(11) . . ?
F6A P1A F5A 90.11(14) . . ?
C29A C34A C33A 120.0 . . ?
C29A C34A C35A 121.5(10) . . ?
C33A C34A C35A 118.5(10) . . ?
C34A C29A H29A 120.0 . . ?
C34A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C29B C34B C33B 120.0 . . ?
C29B C34B C35B 119.3(10) . . ?
C33B C34B C35B 120.6(10) . . ?
C34B C29B H29B 120.0 . . ?
C34B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C41 120.0 . . ?
C41 C36 H36 120.0 . . ?
C36 C41 C42 119.8(5) . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C42 120.2(5) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 F1A 0.95 2.49 3.187(4) 129.9 3_666
C19 H19B F6A 0.99 2.53 3.321(3) 136.5 2_655
C26 H26C O1 0.98 2.30 3.229(3) 158.0 .
C27 H27A O1 0.98 2.41 3.207(3) 138.0 .
C28 H28C O1 0.98 2.29 3.211(3) 156.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -9.7(3) . . . . ?
Co1 O1 C1 C7 168.23(17) . . . . ?
Co1 O2 C2 C1 7.3(3) . . . . ?
Co1 O2 C2 C3 -173.50(18) . . . . ?
Co1 N1 C13 C12 28.3(3) . . . . ?
Co1 N1 C19 C18 42.9(2) . . . . ?
Co1 N1 C25 C24 -48.9(2) . . . . ?
Co1 N2 C8 C9 144.0(2) . . . . ?
Co1 N2 C8 C26 -38.3(3) . . . . ?
Co1 N2 C12 C11 -150.3(2) . . . . ?
Co1 N2 C12 C13 31.7(3) . . . . ?
Co1 N3 C14 C15 -177.96(19) . . . . ?
Co1 N3 C14 C27 1.9(4) . . . . ?
Co1 N3 C18 C17 178.3(2) . . . . ?
Co1 N3 C18 C19 1.7(3) . . . . ?
Co1 N4 C20 C21 -164.8(2) . . . . ?
Co1 N4 C20 C28 13.7(3) . . . . ?
Co1 N4 C24 C23 166.5(2) . . . . ?
Co1 N4 C24 C25 -14.7(3) . . . . ?
O1 C1 C2 O2 1.2(3) . . . . ?
O1 C1 C2 C3 -177.9(2) . . . . ?
O1 C1 C7 C6 178.0(3) . . . . ?
O2 C2 C3 C4 180.0(3) . . . . ?
N2 C8 C9 C10 2.0(4) . . . . ?
N2 C12 C13 N1 -42.5(3) . . . . ?
N3 C14 C15 C16 0.1(4) . . . . ?
N3 C18 C19 N1 -30.1(3) . . . . ?
N4 C20 C21 C22 1.8(4) . . . . ?
N4 C24 C25 N1 43.2(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C1 C7 C6 -4.3(4) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C5 C6 C7 C1 0.6(5) . . . . ?
C7 C1 C2 O2 -176.5(2) . . . . ?
C7 C1 C2 C3 4.3(4) . . . . ?
C8 N2 C12 C11 4.5(4) . . . . ?
C8 N2 C12 C13 -173.5(2) . . . . ?
C8 C9 C10 C11 2.6(5) . . . . ?
C9 C10 C11 C12 -3.5(5) . . . . ?
C10 C11 C12 N2 0.0(4) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
C11 C12 C13 N1 139.5(3) . . . . ?
C12 N2 C8 C9 -5.5(4) . . . . ?
C12 N2 C8 C26 172.3(2) . . . . ?
C13 N1 C19 C18 -75.4(3) . . . . ?
C13 N1 C25 C24 70.1(3) . . . . ?
C14 N3 C18 C17 -1.1(4) . . . . ?
C14 N3 C18 C19 -177.7(2) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C16 C17 C18 N3 -0.6(4) . . . . ?
C16 C17 C18 C19 175.9(3) . . . . ?
C17 C18 C19 N1 153.2(2) . . . . ?
C18 N3 C14 C15 1.4(4) . . . . ?
C18 N3 C14 C27 -178.7(2) . . . . ?
C19 N1 C13 C12 146.1(2) . . . . ?
C19 N1 C25 C24 -165.6(2) . . . . ?
C20 N4 C24 C23 -0.9(4) . . . . ?
C20 N4 C24 C25 177.9(2) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 N4 1.2(4) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 N1 -138.0(3) . . . . ?
C24 N4 C20 C21 -0.6(4) . . . . ?
C24 N4 C20 C28 177.9(2) . . . . ?
C25 N1 C13 C12 -89.9(3) . . . . ?
C25 N1 C19 C18 159.4(2) . . . . ?
C26 C8 C9 C10 -175.7(3) . . . . ?
C27 C14 C15 C16 -179.8(3) . . . . ?
C28 C20 C21 C22 -176.8(3) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
C29A C34A C33A C32A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C33A C34A C29A C30A 0.0 . . . . ?
C35A C34A C29A C30A -177.3(13) . . . . ?
C35A C34A C33A C32A 177.4(13) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
C29B C34B C33B C32B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C33B C34B C29B C30B 0.0 . . . . ?
C35B C34B C29B C30B 178.3(16) . . . . ?
C35B C34B C33B C32B -178.3(16) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C41 C42 -179.3(7) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C42 C41 C40 C39 179.3(7) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.773
_vrf_PLAT045_2pf6-iii            
;
PROBLEM: Calculated and Reported Z Differ by a Factor ...       0.50 Check 
RESPONSE: Z = 4 is correct, as one toluene molecule is disordered over
a center of symmetry
;
_vrf_PLAT063_2pf6-iii            
;
PROBLEM: Crystal Size Likely too Large for Beam Size ....       0.65 mm 
RESPONSE: Crystals were difficult to cut down to size without becoming
disordered
;
_vrf_PLAT244_2pf6-iii            
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check 
RESPONSE: The F atoms of the PF6 anion have higher thermal motion than the P
atom, due to rotation around P atom
;
_vrf_PLAT250_2pf6-iii            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: Slight disorder of crystal.
;
_vrf_PLAT300_2pf6-iii            
;
PROBLEM: Atom Site Occupancy of C36        Constrained at        0.5 Check
RESPONSE: All refer to a toluene atom that is disordered over a center of
symmetry
;
_vrf_PLAT789_2pf6-iii            
;
PROBLEM: Atoms with Negative _atom_site_disorder_group  #         15 Check 
RESPONSE: See PLAT300_ALERT_4_G above
;
_vrf_PLAT910_2pf6-iii            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  
RESPONSE: Behind beam stop
;
_vrf_PLAT911_2pf6-iii            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Inside detector rejection region or not otherwise able to be measured
;
_vrf_PLAT912_2pf6-iii            
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600        197 Note  
RESPONSE: Not all reflections are measured above theta 73.
;
_vrf_PLAT978_2pf6-iii            
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          3 Info
RESPONSE: Noted
;

####################################################################### 
# 
# 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_2pf6-ii
_audit_block_doi                 10.5517/ccdc.csd.cc21n7yx
_database_code_depnum_ccdc_archive 'CCDC 1896299'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H29 Co N4 O2, 1(F6 P1)'
_chemical_formula_sum            'C28 H29 Co F6 N4 O2 P'
_chemical_formula_weight         657.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H29 Co F6 N4 O2 P'
_chemical_oxdiff_usercomment     'Orange prism crystals from toluene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.2750(4)
_cell_length_b                   13.4480(5)
_cell_length_c                   16.9694(5)
_cell_angle_alpha                86.195(3)
_cell_angle_beta                 72.635(3)
_cell_angle_gamma                84.222(3)
_cell_volume                     2874.56(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      75.6360
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.859
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_preparation       'Crystallised from hot toluene'
_exptl_crystal_recrystallization_method 'Recrystallised from hot toluene'
_exptl_crystal_size_max          0.2077
_exptl_crystal_size_mid          0.1385
_exptl_crystal_size_min          0.0754
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.570
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592   37.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592   37.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592  125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega -112.00    4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592  -19.0000  120.0000 116

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0592  -99.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -94.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00   90.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -30.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   53.00  178.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   15.0000   90.0000 125

#__ type_ start__ end____ width___ exp.time_
  9 omega  128.00  177.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  111.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  169.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063   30.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   68.00  113.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063 -111.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 12 omega  102.00  138.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -77.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00  105.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063 -111.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   55.00   94.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -45.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00   81.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -30.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   93.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -45.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   36.00   73.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -77.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 18 omega    4.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.0592  -99.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   45.00   97.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  -45.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00  109.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063 -111.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 21 omega   72.00   99.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2063  178.0000 -180.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1034417000
_diffrn_orient_matrix_UB_12      -0.0138793000
_diffrn_orient_matrix_UB_13      -0.0713830000
_diffrn_orient_matrix_UB_21      0.0262631000
_diffrn_orient_matrix_UB_22      0.1060117000
_diffrn_orient_matrix_UB_23      0.0117700000
_diffrn_orient_matrix_UB_31      0.0591762000
_diffrn_orient_matrix_UB_32      -0.0429645000
_diffrn_orient_matrix_UB_33      0.0618626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10215
_reflns_number_total             11562
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         11562
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.023
_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)+(0.0634P)²+0.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_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. Restrained distances
 P1A-F1A = P1A-F2A = P1A-F3A = P1A-F4A = P1A-F5A = P1A-F6A
 1.59108 with sigma of 0.001
 P1B-F1B = P1B-F2B = P1B-F3B = P1B-F4B = P1B-F5B = P1B-F6B
 1.59108 with sigma of 0.001
 P1C-F1B = P1C-F2C = P1C-F3C = P1C-F4C = P1C-F5C = P1C-F6C
 1.59108 with sigma of 0.001
 F1A-F2A = F1A-F3A = F1A-F4A = F1A-F5A
 2.249787 with sigma of 0.001
 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F5A
 2.249787 with sigma of 0.001
 F1B-F2B = F1B-F3B = F1B-F4B = F1B-F5B
 2.249787 with sigma of 0.001
 F6B-F2B = F6B-F3B = F6B-F4B = F6B-F5B
 2.249787 with sigma of 0.001
 F1C-F2C = F1C-F3C = F1C-F4C = F1C-F5C
 2.249787 with sigma of 0.001
 F6C-F2C = F6C-F3C = F6C-F4C = F6C-F5C
 2.249787 with sigma of 0.001
 F2A-F3A = F3A-F4A = F4A-F5A = F5A-F2A
 2.249787 with sigma of 0.001
 F2B-F3B = F3B-F4B = F4B-F5B = F5B-F2B
 2.249787 with sigma of 0.001
 F2C-F3C = F3C-F4C = F4C-F5C = F5C-F2C
 2.249787 with sigma of 0.001
 P2A-F7A = P2A-F8A = P2A-F9A = P2A-F10A = P2A-F11A = P2A-F12A
 1.59108 with sigma of 0.001
 P2B-F7B = P2B-F8B = P2B-F9B = P2B-F10B = P2B-F11B = P2B-F12B
 1.59108 with sigma of 0.001
 P2C-F7C = P2C-F8C = P2C-F9C = P2C-F10C = P2C-F11C = P2C-F12C
 1.59108 with sigma of 0.001
 F7A-F8A = F7A-F9A = F7A-F10A = F7A-F11A
 2.249787 with sigma of 0.001
 F7B-F8B = F7B-F9B = F7B-F10B = F7B-F11B
 2.249787 with sigma of 0.001
 F7C-F8C = F7C-F9C = F7C-F10C = F7C-F11C
 2.249787 with sigma of 0.001
 F12A-F8A = F12A-F9A = F12A-F10A = F12A-F11A
 2.249787 with sigma of 0.001
 F12B-F8B = F12B-F9B = F12B-F10B = F12B-F11B
 2.249787 with sigma of 0.001
 F12C-F8C = F12C-F9C = F12C-F10C = F12C-F11C
 2.249787 with sigma of 0.001
 F8A-F9A = F9A-F10A = F10A-F11A = F11A-F8A
 2.249787 with sigma of 0.001
 F8B-F9B = F9B-F10B = F10B-F11B = F11B-F8B
 2.249787 with sigma of 0.001
 F8C-F9C = F9C-F10C = F10C-F11C = F11C-F8C
 2.249787 with sigma of 0.001
 F2C-C44
 -3.15 with sigma of 0.001
 F8A-C22
 -3 with sigma of 0.005
3. Restrained planarity
 P1A, F2A, F3A, F4A, F5A
 with sigma of 0.1
 P1B, F2B, F3B, F4B, F5B
 with sigma of 0.1
 P1C, F2C, F3C, F4C, F5C
 with sigma of 0.1
 P2A, F8A, F9A, F10A, F11A
 with sigma of 0.1
 P2B, F8B, F9B, F10B, F11B
 with sigma of 0.1
 P2C, F8C, F9C, F10C, F11C
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F2C \\sim F3C \\sim F4C \\sim F5C \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim
F2B \\sim F3B \\sim F4B \\sim F5B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F8B \\sim F9B \\sim F10B \\sim F11B \\sim F8A \\sim F9A \\sim F10A \\sim F11A
\\sim F8C \\sim F9C \\sim F10C \\sim F11C: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(P1A) = Uanis(P1B) = Uanis(P1C)
Uanis(P2A) = Uanis(P2B) = Uanis(P2C)
Uanis(F1A) = Uanis(F1B) = Uanis(F1C)
Uanis(F6A) = Uanis(F6B) = Uanis(F6C)
Uanis(F7A) = Uanis(F7B) = Uanis(F7C)
Uanis(F12A) = Uanis(F12B) = Uanis(F12C)
5. Others
 1*[Sof(P1B)+Sof(F1B)+Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]+1*
 [Sof(P1C)+Sof(F1C)+Sof(F2C)+Sof(F3C)+Sof(F4C)+Sof(F5C)+Sof(F6C)]+1*[Sof(P1A)+
 Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]=0.998 with esd of 0.001
 1*[Sof(P2A)+Sof(F7A)+Sof(F8A)+Sof(F9A)+Sof(F10A)+Sof(F11A)+Sof(F12A)]+1*
 [Sof(P2B)+Sof(F7B)+Sof(F8B)+Sof(F9B)+Sof(F10B)+Sof(F11B)+Sof(F12B)]+1*
 [Sof(P2C)+Sof(F7C)+Sof(F8C)+Sof(F9C)+Sof(F10C)+Sof(F11C)+Sof(F12C)]=1.0055
 with esd of 0.001
 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1)
 Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(2)
 Sof(P1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=FVAR(3)
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(5)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.414*
 FVAR(6)
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(6)
 Sof(P2C)=Sof(F7C)=Sof(F8C)=Sof(F9C)=Sof(F10C)=Sof(F11C)=Sof(F12C)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B), C41(H41A,H41B), C47(H47A,
 H47B), C53(H53A,H53B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C31(H31), C32(H32), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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 0.09309(3) 0.26370(2) 0.67349(2) 0.02813(9) Uani 1 1 d . . . . .
O1 O 0.16598(13) 0.14839(12) 0.60193(11) 0.0400(4) Uani 1 1 d . . . . .
O2 O 0.01636(13) 0.27726(12) 0.58327(10) 0.0358(3) Uani 1 1 d . . . . .
N1 N -0.00948(15) 0.38371(13) 0.73550(12) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.17218(15) 0.28076(14) 0.76688(11) 0.0321(4) Uani 1 1 d . . . . .
N3 N -0.03725(15) 0.18671(14) 0.76060(11) 0.0324(4) Uani 1 1 d . . . . .
N4 N 0.18409(15) 0.39453(14) 0.61354(12) 0.0341(4) Uani 1 1 d . . . . .
C1 C 0.12812(18) 0.13393(18) 0.54212(15) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.04354(19) 0.20843(18) 0.53148(14) 0.0369(5) Uani 1 1 d . . . . .
C3 C -0.0096(2) 0.2103(2) 0.47012(17) 0.0528(7) Uani 1 1 d . . . . .
H3 H -0.0631 0.2637 0.4734 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0042(3) 0.1468(3) 0.40652(19) 0.0674(10) Uani 1 1 d . . . . .
H4 H -0.0397 0.1645 0.3718 0.081 Uiso 1 1 calc R . . . .
C5 C 0.0713(3) 0.0622(3) 0.3856(2) 0.0749(12) Uani 1 1 d . . . . .
H5 H 0.0687 0.0298 0.3383 0.090 Uiso 1 1 calc R . . . .
C6 C 0.1415(3) 0.0190(3) 0.4250(2) 0.0711(11) Uani 1 1 d . . . . .
H6 H 0.1789 -0.0416 0.4025 0.085 Uiso 1 1 calc R . . . .
C7 C 0.1671(2) 0.0501(2) 0.4937(2) 0.0529(7) Uani 1 1 d . . . . .
H7 H 0.2194 0.0072 0.5099 0.064 Uiso 1 1 calc R . . . .
C8 C 0.27064(19) 0.24543(18) 0.76651(14) 0.0378(5) Uani 1 1 d . . . . .
C9 C 0.3282(2) 0.2949(2) 0.80590(17) 0.0462(6) Uani 1 1 d . . . . .
H9 H 0.3984 0.2699 0.8037 0.055 Uiso 1 1 calc R . . . .
C10 C 0.2832(2) 0.3799(2) 0.84801(18) 0.0487(6) Uani 1 1 d . . . . .
H10 H 0.3222 0.4144 0.8746 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1806(2) 0.41453(19) 0.85109(16) 0.0425(5) Uani 1 1 d . . . . .
H11 H 0.1470 0.4721 0.8809 0.051 Uiso 1 1 calc R . . . .
C12 C 0.12783(18) 0.36324(16) 0.80962(14) 0.0335(4) Uani 1 1 d . . . . .
C13 C 0.01382(19) 0.39532(18) 0.81447(15) 0.0375(5) Uani 1 1 d . . . . .
H13A H -0.0330 0.3549 0.8586 0.045 Uiso 1 1 calc R . . . .
H13B H -0.0021 0.4663 0.8296 0.045 Uiso 1 1 calc R . . . .
C14 C -0.0398(2) 0.09142(18) 0.79064(15) 0.0391(5) Uani 1 1 d . . . . .
C15 C -0.1328(2) 0.0580(2) 0.84552(16) 0.0489(6) Uani 1 1 d . . . . .
H15 H -0.1344 -0.0097 0.8653 0.059 Uiso 1 1 calc R . . . .
C16 C -0.2213(2) 0.1233(2) 0.87058(16) 0.0512(7) Uani 1 1 d . . . . .
H16 H -0.2843 0.1012 0.9083 0.061 Uiso 1 1 calc R . . . .
C17 C -0.21858(19) 0.2210(2) 0.84091(15) 0.0426(5) Uani 1 1 d . . . . .
H17 H -0.2790 0.2674 0.8579 0.051 Uiso 1 1 calc R . . . .
C18 C -0.12535(17) 0.24985(18) 0.78556(13) 0.0335(4) Uani 1 1 d . . . . .
C19 C -0.11778(17) 0.35500(18) 0.74962(15) 0.0365(5) Uani 1 1 d . . . . .
H19A H -0.1355 0.3594 0.6967 0.044 Uiso 1 1 calc R . . . .
H19B H -0.1689 0.4013 0.7881 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2861(2) 0.3978(2) 0.56974(15) 0.0426(5) Uani 1 1 d . . . . .
C21 C 0.3315(3) 0.4893(3) 0.55023(18) 0.0607(8) Uani 1 1 d . . . . .
H21 H 0.4035 0.4906 0.5180 0.073 Uiso 1 1 calc R . . . .
C22 C 0.2739(3) 0.5754(2) 0.57682(19) 0.0674(10) Uani 1 1 d D . . . .
H22 H 0.3052 0.6372 0.5644 0.081 Uiso 1 1 calc R . . . .
C23 C 0.1688(3) 0.5730(2) 0.62221(18) 0.0534(7) Uani 1 1 d . . . . .
H23 H 0.1268 0.6327 0.6419 0.064 Uiso 1 1 calc R . . . .
C24 C 0.1259(2) 0.48122(17) 0.63846(15) 0.0391(5) Uani 1 1 d . . . . .
C25 C 0.0099(2) 0.47429(17) 0.68038(17) 0.0430(5) Uani 1 1 d . . . . .
H25A H -0.0192 0.5344 0.7131 0.052 Uiso 1 1 calc R . . . .
H25B H -0.0275 0.4728 0.6380 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3166(2) 0.1495(2) 0.72509(17) 0.0487(6) Uani 1 1 d . . . . .
H26A H 0.3095 0.0945 0.7668 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.3917 0.1544 0.6955 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.2786 0.1366 0.6858 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.0603(2) 0.02413(19) 0.7657(2) 0.0518(6) Uani 1 1 d . . . . .
H27A H 0.0880 0.0250 0.7053 0.078 Uiso 1 1 calc GR . . . .
H27B H 0.0457 -0.0442 0.7866 0.078 Uiso 1 1 calc GR . . . .
H27C H 0.1128 0.0475 0.7887 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.3506(2) 0.3027(2) 0.54093(18) 0.0524(7) Uani 1 1 d . . . . .
H28A H 0.3050 0.2472 0.5552 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.4068 0.2907 0.5678 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.3822 0.3077 0.4809 0.079 Uiso 1 1 calc GR . . . .
Co2 Co 0.44974(3) 0.79822(2) 0.83227(2) 0.02698(9) Uani 1 1 d . . . . .
O3 O 0.34103(13) 0.70380(12) 0.88791(10) 0.0356(3) Uani 1 1 d . . . . .
O4 O 0.49907(12) 0.74675(11) 0.93465(9) 0.0312(3) Uani 1 1 d . . . . .
N5 N 0.58175(14) 0.88401(13) 0.78848(11) 0.0302(4) Uani 1 1 d . . . . .
N6 N 0.42047(14) 0.85090(13) 0.71682(11) 0.0292(3) Uani 1 1 d . . . . .
N7 N 0.38586(16) 0.94229(14) 0.89090(11) 0.0327(4) Uani 1 1 d . . . . .
N8 N 0.57312(15) 0.69066(13) 0.74734(11) 0.0316(4) Uani 1 1 d . . . . .
C29 C 0.35470(17) 0.65387(15) 0.95164(12) 0.0301(4) Uani 1 1 d . . . . .
C30 C 0.44477(17) 0.67846(15) 0.97813(12) 0.0285(4) Uani 1 1 d . . . . .
C31 C 0.47406(19) 0.63367(17) 1.04680(14) 0.0349(4) Uani 1 1 d . . . . .
H31 H 0.5329 0.6599 1.0565 0.042 Uiso 1 1 calc R . . . .
C32 C 0.4309(2) 0.55760(18) 1.10239(15) 0.0419(5) Uani 1 1 d . . . . .
H32 H 0.4644 0.5408 1.1444 0.050 Uiso 1 1 calc R . . . .
C33 C 0.3469(2) 0.50244(18) 1.10622(15) 0.0441(6) Uani 1 1 d . . . . .
H33 H 0.3329 0.4506 1.1479 0.053 Uiso 1 1 calc R . . . .
C34 C 0.2815(2) 0.51440(17) 1.05626(16) 0.0435(6) Uani 1 1 d . . . . .
H34 H 0.2270 0.4701 1.0688 0.052 Uiso 1 1 calc R . . . .
C35 C 0.28341(19) 0.58197(17) 0.98983(14) 0.0373(5) Uani 1 1 d . . . . .
H35 H 0.2271 0.5790 0.9664 0.045 Uiso 1 1 calc R . . . .
C36 C 0.34977(18) 0.82315(16) 0.68138(14) 0.0331(4) Uani 1 1 d . . . . .
C37 C 0.3653(2) 0.83726(18) 0.59659(16) 0.0421(5) Uani 1 1 d . . . . .
H37 H 0.3138 0.8189 0.5728 0.050 Uiso 1 1 calc R . . . .
C38 C 0.4550(2) 0.8776(2) 0.54742(16) 0.0471(6) Uani 1 1 d . . . . .
H38 H 0.4676 0.8849 0.4893 0.056 Uiso 1 1 calc R . . . .
C39 C 0.5270(2) 0.90771(19) 0.58401(15) 0.0425(5) Uani 1 1 d . . . . .
H39 H 0.5895 0.9361 0.5515 0.051 Uiso 1 1 calc R . . . .
C40 C 0.50572(18) 0.89545(15) 0.66882(13) 0.0308(4) Uani 1 1 d . . . . .
C41 C 0.57546(18) 0.93886(17) 0.71099(14) 0.0335(4) Uani 1 1 d . . . . .
H41A H 0.6478 0.9395 0.6721 0.040 Uiso 1 1 calc R . . . .
H41B H 0.5484 1.0091 0.7238 0.040 Uiso 1 1 calc R . . . .
C42 C 0.2847(2) 0.97806(18) 0.92518(14) 0.0381(5) Uani 1 1 d . . . . .
C43 C 0.2610(2) 1.0724(2) 0.95975(15) 0.0466(6) Uani 1 1 d . . . . .
H43 H 0.1893 1.0967 0.9839 0.056 Uiso 1 1 calc R . . . .
C44 C 0.3420(3) 1.13003(19) 0.95861(16) 0.0507(7) Uani 1 1 d D . . . .
H44 H 0.3267 1.1938 0.9825 0.061 Uiso 1 1 calc R . . . .
C45 C 0.4458(3) 1.09358(19) 0.92212(16) 0.0478(6) Uani 1 1 d . . . . .
H45 H 0.5028 1.1322 0.9197 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4647(2) 0.99926(17) 0.88914(14) 0.0360(5) Uani 1 1 d . . . . .
C47 C 0.5758(2) 0.95463(18) 0.85282(15) 0.0385(5) Uani 1 1 d . . . . .
H47A H 0.6225 1.0087 0.8286 0.046 Uiso 1 1 calc R . . . .
H47B H 0.6015 0.9192 0.8971 0.046 Uiso 1 1 calc R . . . .
C48 C 0.5632(2) 0.60806(17) 0.71007(14) 0.0375(5) Uani 1 1 d . . . . .
C49 C 0.6506(3) 0.5576(2) 0.65635(17) 0.0510(7) Uani 1 1 d . . . . .
H49 H 0.6427 0.4979 0.6326 0.061 Uiso 1 1 calc R . . . .
C50 C 0.7485(3) 0.5937(2) 0.63749(19) 0.0582(8) Uani 1 1 d . . . . .
H50 H 0.8082 0.5602 0.5999 0.070 Uiso 1 1 calc R . . . .
C51 C 0.7590(2) 0.6793(2) 0.67379(17) 0.0504(6) Uani 1 1 d . . . . .
H51 H 0.8256 0.7064 0.6612 0.061 Uiso 1 1 calc R . . . .
C52 C 0.66984(18) 0.72473(17) 0.72917(14) 0.0351(5) Uani 1 1 d . . . . .
C53 C 0.67731(18) 0.81362(18) 0.77560(15) 0.0372(5) Uani 1 1 d . . . . .
H53A H 0.6865 0.7906 0.8299 0.045 Uiso 1 1 calc R . . . .
H53B H 0.7402 0.8484 0.7443 0.045 Uiso 1 1 calc R . . . .
C54 C 0.25325(19) 0.7769(2) 0.73483(16) 0.0432(5) Uani 1 1 d . . . . .
H54A H 0.2640 0.7548 0.7882 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.2408 0.7193 0.7076 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.1918 0.8263 0.7437 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.1989(2) 0.9138(2) 0.92605(16) 0.0470(6) Uani 1 1 d . . . . .
H55A H 0.1980 0.9058 0.8693 0.071 Uiso 1 1 calc GR . . . .
H55B H 0.1304 0.9453 0.9580 0.071 Uiso 1 1 calc GR . . . .
H55C H 0.2120 0.8480 0.9514 0.071 Uiso 1 1 calc GR . . . .
C56 C 0.4557(2) 0.57263(19) 0.72624(17) 0.0475(6) Uani 1 1 d . . . . .
H56A H 0.4135 0.5870 0.7830 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.4622 0.5004 0.7187 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.4207 0.6073 0.6876 0.071 Uiso 1 1 calc GR . . . .
P1C P 0.9364(4) 0.7116(4) 0.8667(3) 0.0358(3) Uani 0.200(8) 1 d D . P A 2
F1C F 0.9941(7) 0.7750(6) 0.9132(6) 0.0673(8) Uani 0.200(8) 1 d D . P A 2
F2C F 0.8267(5) 0.7363(8) 0.9353(6) 0.088(5) Uani 0.200(8) 1 d D U P A 2
F3C F 0.9592(9) 0.6139(5) 0.9190(6) 0.069(5) Uani 0.200(8) 1 d D U P A 2
F4C F 1.0460(6) 0.6867(9) 0.7978(5) 0.103(7) Uani 0.200(8) 1 d D U P A 2
F5C F 0.9135(10) 0.8090(6) 0.8141(7) 0.098(6) Uani 0.200(8) 1 d D U P A 2
F6C F 0.8785(7) 0.6481(6) 0.8199(5) 0.0568(5) Uani 0.200(8) 1 d D . P A 2
P2B P 0.3480(5) 0.7550(4) 0.3464(3) 0.0367(2) Uani 0.260(10) 1 d D . P B 2
F7B F 0.4443(6) 0.6870(6) 0.3646(6) 0.0597(9) Uani 0.260(10) 1 d D . P B 2
F8B F 0.3195(9) 0.6638(6) 0.3041(6) 0.068(4) Uani 0.260(10) 1 d D U P B 2
F9B F 0.4240(6) 0.7902(8) 0.2595(4) 0.061(3) Uani 0.260(10) 1 d D U P B 2
F10B F 0.3765(9) 0.8462(5) 0.3886(6) 0.087(6) Uani 0.260(10) 1 d D U P B 2
F11B F 0.2720(6) 0.7198(8) 0.4332(4) 0.082(4) Uani 0.260(10) 1 d D U P B 2
F12B F 0.2515(6) 0.8229(7) 0.3281(5) 0.0594(11) Uani 0.260(10) 1 d D . P B 2
P2A P 0.3561(4) 0.7573(3) 0.3411(2) 0.0367(2) Uani 0.342(10) 1 d D . P C 1
F7A F 0.4634(4) 0.7021(4) 0.3516(4) 0.0597(9) Uani 0.342(10) 1 d D . P C 1
F8A F 0.2903(5) 0.6949(6) 0.4191(3) 0.088(3) Uani 0.342(10) 1 d D U P C 1
F9A F 0.3624(7) 0.8423(4) 0.4000(4) 0.094(5) Uani 0.342(10) 1 d D U P C 1
F10A F 0.4219(5) 0.8198(5) 0.2631(3) 0.057(2) Uani 0.342(10) 1 d D U P C 1
F11A F 0.3499(6) 0.6724(4) 0.2822(4) 0.0400(16) Uani 0.342(10) 1 d D U P C 1
F12A F 0.2488(4) 0.8125(5) 0.3306(4) 0.0594(11) Uani 0.342(10) 1 d D . P C 1
P1A P 0.9406(2) 0.7256(2) 0.86553(16) 0.0358(3) Uani 0.544(10) 1 d D . P D 3
F1A F 1.0016(3) 0.8009(3) 0.8991(3) 0.0673(8) Uani 0.544(10) 1 d D . P D 3
F2A F 0.8798(5) 0.6921(5) 0.95765(18) 0.0798(19) Uani 0.544(10) 1 d D U P D 3
F3A F 1.0325(4) 0.6397(3) 0.8643(5) 0.093(2) Uani 0.544(10) 1 d D U P D 3
F4A F 1.0013(5) 0.7590(5) 0.77312(19) 0.084(2) Uani 0.544(10) 1 d D U P D 3
F5A F 0.8486(3) 0.8114(3) 0.8665(4) 0.0585(16) Uani 0.544(10) 1 d D U P D 3
F6A F 0.8795(3) 0.6504(3) 0.8314(3) 0.0568(5) Uani 0.544(10) 1 d D . P D 3
P1B P 0.9408(3) 0.7137(4) 0.8603(2) 0.0358(3) Uani 0.252(12) 1 d D . P E 1
F1B F 1.0045(6) 0.7838(5) 0.8965(5) 0.0673(8) Uani 0.252(12) 1 d D . P E 1
F2B F 0.9189(8) 0.6455(7) 0.9429(4) 0.057(4) Uani 0.252(12) 1 d D U P E 1
F3B F 1.0472(4) 0.6459(6) 0.8213(6) 0.059(4) Uani 0.252(12) 1 d D U P E 1
F4B F 0.9625(8) 0.7819(6) 0.7776(4) 0.061(4) Uani 0.252(12) 1 d D U P E 1
F5B F 0.8342(5) 0.7815(7) 0.8992(6) 0.054(4) Uani 0.252(12) 1 d D U P E 1
F6B F 0.8770(5) 0.6437(6) 0.8239(4) 0.0568(5) Uani 0.252(12) 1 d D . P E 1
P2C P 0.35303(15) 0.75372(17) 0.35454(13) 0.0367(2) Uani 0.401(3) 1 d D . P F 3
F7C F 0.4158(2) 0.6739(2) 0.3999(2) 0.0597(9) Uani 0.401(3) 1 d D . P F 3
F8C F 0.2598(2) 0.6822(2) 0.3720(3) 0.0715(17) Uani 0.401(3) 1 d D U P F 3
F9C F 0.4099(3) 0.7020(3) 0.26909(16) 0.0735(17) Uani 0.401(3) 1 d D U P F 3
F10C F 0.4464(2) 0.8252(2) 0.3372(3) 0.0775(19) Uani 0.401(3) 1 d D U P F 3
F11C F 0.2962(3) 0.8054(3) 0.44004(17) 0.0580(13) Uani 0.401(3) 1 d D U P F 3
F12C F 0.2903(3) 0.8336(3) 0.3092(2) 0.0594(11) Uani 0.401(3) 1 d D . P F 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0154(16) . ?
Co1 O2 2.0666(16) . ?
Co1 N1 2.1197(18) . ?
Co1 N2 2.1809(19) . ?
Co1 N3 2.2095(19) . ?
Co1 N4 2.2464(19) . ?
O1 C1 1.293(3) . ?
O2 C2 1.269(3) . ?
N1 C13 1.484(3) . ?
N1 C19 1.472(3) . ?
N1 C25 1.481(3) . ?
N2 C8 1.343(3) . ?
N2 C12 1.350(3) . ?
N3 C14 1.347(3) . ?
N3 C18 1.349(3) . ?
N4 C20 1.340(3) . ?
N4 C24 1.350(3) . ?
C1 C2 1.472(4) . ?
C1 C7 1.402(3) . ?
C2 C3 1.419(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 C26 1.496(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 C13 1.511(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.401(4) . ?
C14 C27 1.496(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 C19 1.503(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.401(4) . ?
C20 C28 1.489(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.347(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Co2 O3 1.9958(15) . ?
Co2 O4 2.0866(14) . ?
Co2 N5 2.1143(17) . ?
Co2 N6 2.1694(17) . ?
Co2 N7 2.2099(19) . ?
Co2 N8 2.2897(19) . ?
O3 C29 1.284(3) . ?
O4 C30 1.278(3) . ?
N5 C41 1.485(3) . ?
N5 C47 1.474(3) . ?
N5 C53 1.474(3) . ?
N6 C36 1.349(3) . ?
N6 C40 1.351(3) . ?
N7 C42 1.346(3) . ?
N7 C46 1.350(3) . ?
N8 C48 1.351(3) . ?
N8 C52 1.348(3) . ?
C29 C30 1.470(3) . ?
C29 C35 1.409(3) . ?
C30 C31 1.415(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(3) . ?
C36 C54 1.498(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 C41 1.507(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.400(4) . ?
C42 C55 1.494(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 C47 1.498(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.390(4) . ?
C48 C56 1.492(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(4) . ?
C52 C53 1.502(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P1C F1C 1.5877(17) . ?
P1C F2C 1.5908(11) . ?
P1C F3C 1.5905(11) . ?
P1C F4C 1.5910(11) . ?
P1C F5C 1.5914(11) . ?
P1C F6C 1.5931(12) . ?
P2B F7B 1.5914(11) . ?
P2B F8B 1.5908(11) . ?
P2B F9B 1.5907(11) . ?
P2B F10B 1.5910(11) . ?
P2B F11B 1.5910(11) . ?
P2B F12B 1.5909(11) . ?
P2A F7A 1.5916(11) . ?
P2A F8A 1.5908(11) . ?
P2A F9A 1.5911(11) . ?
P2A F10A 1.5907(11) . ?
P2A F11A 1.5907(11) . ?
P2A F12A 1.5908(11) . ?
P1A F1A 1.5890(10) . ?
P1A F2A 1.5891(11) . ?
P1A F3A 1.5896(11) . ?
P1A F4A 1.5921(11) . ?
P1A F5A 1.5914(11) . ?
P1A F6A 1.5939(10) . ?
P1B F1B 1.5900(11) . ?
P1B F2B 1.5899(11) . ?
P1B F3B 1.5906(11) . ?
P1B F4B 1.5914(11) . ?
P1B F5B 1.5908(11) . ?
P1B F6B 1.5923(11) . ?
P2C F7C 1.5915(11) . ?
P2C F8C 1.5906(11) . ?
P2C F9C 1.5908(11) . ?
P2C F10C 1.5909(11) . ?
P2C F11C 1.5911(11) . ?
P2C F12C 1.5906(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 78.40(7) . . ?
O1 Co1 N1 167.38(7) . . ?
O1 Co1 N2 110.09(7) . . ?
O1 Co1 N3 99.16(7) . . ?
O1 Co1 N4 104.19(7) . . ?
O2 Co1 N1 89.60(7) . . ?
O2 Co1 N2 168.96(7) . . ?
O2 Co1 N3 91.89(7) . . ?
O2 Co1 N4 89.31(7) . . ?
N1 Co1 N2 82.31(7) . . ?
N1 Co1 N3 77.13(7) . . ?
N1 Co1 N4 79.28(8) . . ?
N2 Co1 N3 93.60(7) . . ?
N2 Co1 N4 81.84(7) . . ?
N3 Co1 N4 156.37(7) . . ?
C1 O1 Co1 115.38(15) . . ?
C2 O2 Co1 114.71(15) . . ?
C13 N1 Co1 108.10(13) . . ?
C19 N1 Co1 105.92(13) . . ?
C19 N1 C13 111.58(18) . . ?
C19 N1 C25 111.18(18) . . ?
C25 N1 Co1 107.66(14) . . ?
C25 N1 C13 112.09(19) . . ?
C8 N2 Co1 127.90(16) . . ?
C8 N2 C12 118.5(2) . . ?
C12 N2 Co1 109.14(14) . . ?
C14 N3 Co1 130.34(17) . . ?
C14 N3 C18 118.8(2) . . ?
C18 N3 Co1 110.91(14) . . ?
C20 N4 Co1 130.27(17) . . ?
C20 N4 C24 118.6(2) . . ?
C24 N4 Co1 110.26(16) . . ?
O1 C1 C2 115.7(2) . . ?
O1 C1 C7 119.5(3) . . ?
C7 C1 C2 124.8(3) . . ?
O2 C2 C1 115.5(2) . . ?
O2 C2 C3 117.8(2) . . ?
C3 C2 C1 126.7(2) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.2(3) . . ?
C4 C3 H3 114.9 . . ?
C3 C4 H4 115.0 . . ?
C5 C4 C3 130.1(4) . . ?
C5 C4 H4 115.0 . . ?
C4 C5 H5 116.3 . . ?
C6 C5 C4 127.5(3) . . ?
C6 C5 H5 116.3 . . ?
C5 C6 H6 114.9 . . ?
C5 C6 C7 130.1(3) . . ?
C7 C6 H6 114.9 . . ?
C1 C7 C6 130.6(3) . . ?
C1 C7 H7 114.7 . . ?
C6 C7 H7 114.7 . . ?
N2 C8 C9 121.1(2) . . ?
N2 C8 C26 118.6(2) . . ?
C9 C8 C26 120.2(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 122.8(2) . . ?
N2 C12 C13 116.79(19) . . ?
C11 C12 C13 120.3(2) . . ?
N1 C13 C12 112.54(18) . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C15 120.6(3) . . ?
N3 C14 C27 117.9(2) . . ?
C15 C14 C27 121.5(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
N3 C18 C17 122.8(2) . . ?
N3 C18 C19 116.28(19) . . ?
C17 C18 C19 120.9(2) . . ?
N1 C19 C18 109.49(18) . . ?
N1 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 C21 120.7(3) . . ?
N4 C20 C28 119.0(2) . . ?
C21 C20 C28 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(3) . . ?
C24 C23 H23 120.8 . . ?
N4 C24 C23 122.3(3) . . ?
N4 C24 C25 116.4(2) . . ?
C23 C24 C25 121.1(3) . . ?
N1 C25 C24 111.61(19) . . ?
N1 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 Co2 O4 78.40(6) . . ?
O3 Co2 N5 168.75(7) . . ?
O3 Co2 N6 107.44(7) . . ?
O3 Co2 N7 104.44(7) . . ?
O3 Co2 N8 99.75(7) . . ?
O4 Co2 N5 90.75(6) . . ?
O4 Co2 N6 172.44(7) . . ?
O4 Co2 N7 90.61(6) . . ?
O4 Co2 N8 92.07(6) . . ?
N5 Co2 N6 83.13(7) . . ?
N5 Co2 N7 78.37(7) . . ?
N5 Co2 N8 77.46(7) . . ?
N6 Co2 N7 92.49(7) . . ?
N6 Co2 N8 82.30(6) . . ?
N7 Co2 N8 155.71(7) . . ?
C29 O3 Co2 116.36(14) . . ?
C30 O4 Co2 113.56(13) . . ?
C41 N5 Co2 108.50(13) . . ?
C47 N5 Co2 107.37(14) . . ?
C47 N5 C41 110.56(17) . . ?
C47 N5 C53 110.82(18) . . ?
C53 N5 Co2 106.93(13) . . ?
C53 N5 C41 112.43(18) . . ?
C36 N6 Co2 129.59(15) . . ?
C36 N6 C40 118.66(19) . . ?
C40 N6 Co2 109.01(13) . . ?
C42 N7 Co2 129.86(16) . . ?
C42 N7 C46 119.1(2) . . ?
C46 N7 Co2 111.03(16) . . ?
C48 N8 Co2 131.59(16) . . ?
C52 N8 Co2 110.01(15) . . ?
C52 N8 C48 118.2(2) . . ?
O3 C29 C30 115.76(18) . . ?
O3 C29 C35 118.2(2) . . ?
C35 C29 C30 126.0(2) . . ?
O4 C30 C29 115.64(18) . . ?
O4 C30 C31 118.9(2) . . ?
C31 C30 C29 125.43(19) . . ?
C30 C31 H31 114.7 . . ?
C32 C31 C30 130.6(2) . . ?
C32 C31 H31 114.7 . . ?
C31 C32 H32 114.9 . . ?
C33 C32 C31 130.2(2) . . ?
C33 C32 H32 114.9 . . ?
C32 C33 H33 116.4 . . ?
C34 C33 C32 127.1(2) . . ?
C34 C33 H33 116.4 . . ?
C33 C34 H34 115.2 . . ?
C33 C34 C35 129.6(2) . . ?
C35 C34 H34 115.2 . . ?
C29 C35 H35 114.6 . . ?
C34 C35 C29 130.9(2) . . ?
C34 C35 H35 114.6 . . ?
N6 C36 C37 121.0(2) . . ?
N6 C36 C54 118.8(2) . . ?
C37 C36 C54 120.1(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.9(2) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.6(2) . . ?
C40 C39 H39 120.7 . . ?
N6 C40 C39 122.5(2) . . ?
N6 C40 C41 117.84(18) . . ?
C39 C40 C41 119.5(2) . . ?
N5 C41 C40 114.32(17) . . ?
N5 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N7 C42 C43 120.8(2) . . ?
N7 C42 C55 118.1(2) . . ?
C43 C42 C55 121.1(2) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(2) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.5(3) . . ?
C46 C45 H45 120.7 . . ?
N7 C46 C45 122.5(3) . . ?
N7 C46 C47 117.0(2) . . ?
C45 C46 C47 120.4(2) . . ?
N5 C47 C46 111.25(18) . . ?
N5 C47 H47A 109.4 . . ?
N5 C47 H47B 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
N8 C48 C49 121.1(3) . . ?
N8 C48 C56 118.7(2) . . ?
C49 C48 C56 120.2(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(3) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.3(3) . . ?
C52 C51 H51 120.8 . . ?
N8 C52 C51 123.0(2) . . ?
N8 C52 C53 115.9(2) . . ?
C51 C52 C53 121.0(2) . . ?
N5 C53 C52 111.45(18) . . ?
N5 C53 H53A 109.3 . . ?
N5 C53 H53B 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C36 C54 H54A 109.5 . . ?
C36 C54 H54B 109.5 . . ?
C36 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C55 H55A 109.5 . . ?
C42 C55 H55B 109.5 . . ?
C42 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F1C P1C F2C 90.11(7) . . ?
F1C P1C F3C 90.13(7) . . ?
F1C P1C F4C 90.10(7) . . ?
F1C P1C F5C 90.08(7) . . ?
F1C P1C F6C 179.94(10) . . ?
F2C P1C F4C 179.79(12) . . ?
F2C P1C F5C 89.99(6) . . ?
F2C P1C F6C 89.91(7) . . ?
F3C P1C F2C 90.02(6) . . ?
F3C P1C F4C 90.01(6) . . ?
F3C P1C F5C 179.79(11) . . ?
F3C P1C F6C 89.93(7) . . ?
F4C P1C F5C 89.98(6) . . ?
F4C P1C F6C 89.89(7) . . ?
F5C P1C F6C 89.86(7) . . ?
F8B P2B F7B 89.96(6) . . ?
F8B P2B F9B 90.00(6) . . ?
F8B P2B F10B 179.96(9) . . ?
F8B P2B F11B 90.02(6) . . ?
F8B P2B F12B 90.00(6) . . ?
F9B P2B F7B 90.02(6) . . ?
F9B P2B F10B 89.98(6) . . ?
F9B P2B F11B 179.96(10) . . ?
F9B P2B F12B 90.04(6) . . ?
F10B P2B F7B 90.01(6) . . ?
F10B P2B F12B 90.04(6) . . ?
F11B P2B F7B 89.95(6) . . ?
F11B P2B F10B 89.99(6) . . ?
F11B P2B F12B 89.99(6) . . ?
F12B P2B F7B 179.93(11) . . ?
F8A P2A F7A 89.96(6) . . ?
F8A P2A F9A 89.99(6) . . ?
F8A P2A F11A 90.01(6) . . ?
F8A P2A F12A 90.00(6) . . ?
F9A P2A F7A 89.98(6) . . ?
F10A P2A F7A 89.99(6) . . ?
F10A P2A F8A 179.95(10) . . ?
F10A P2A F9A 89.99(6) . . ?
F10A P2A F11A 90.00(6) . . ?
F10A P2A F12A 90.04(6) . . ?
F11A P2A F7A 89.97(6) . . ?
F11A P2A F9A 179.95(9) . . ?
F11A P2A F12A 90.02(6) . . ?
F12A P2A F7A 179.96(11) . . ?
F12A P2A F9A 90.03(6) . . ?
F1A P1A F2A 90.23(6) . . ?
F1A P1A F3A 90.19(6) . . ?
F1A P1A F4A 89.98(6) . . ?
F1A P1A F5A 90.02(6) . . ?
F1A P1A F6A 179.72(8) . . ?
F2A P1A F3A 90.09(6) . . ?
F2A P1A F4A 179.78(8) . . ?
F2A P1A F5A 90.02(6) . . ?
F2A P1A F6A 90.01(6) . . ?
F3A P1A F4A 89.98(6) . . ?
F3A P1A F5A 179.77(8) . . ?
F3A P1A F6A 89.97(6) . . ?
F4A P1A F6A 89.78(6) . . ?
F5A P1A F4A 89.91(6) . . ?
F5A P1A F6A 89.83(6) . . ?
F1B P1B F3B 90.06(6) . . ?
F1B P1B F4B 89.98(6) . . ?
F1B P1B F5B 90.03(6) . . ?
F1B P1B F6B 179.87(9) . . ?
F2B P1B F1B 90.12(6) . . ?
F2B P1B F3B 90.02(6) . . ?
F2B P1B F4B 179.90(9) . . ?
F2B P1B F5B 90.02(6) . . ?
F2B P1B F6B 90.01(6) . . ?
F3B P1B F4B 89.99(6) . . ?
F3B P1B F5B 179.90(9) . . ?
F3B P1B F6B 89.96(6) . . ?
F4B P1B F6B 89.90(6) . . ?
F5B P1B F4B 89.97(6) . . ?
F5B P1B F6B 89.95(6) . . ?
F8C P2C F7C 89.99(6) . . ?
F8C P2C F9C 90.00(6) . . ?
F8C P2C F10C 179.93(9) . . ?
F8C P2C F11C 89.99(6) . . ?
F9C P2C F7C 89.98(6) . . ?
F9C P2C F11C 179.96(10) . . ?
F10C P2C F7C 89.95(6) . . ?
F10C P2C F9C 90.03(6) . . ?
F10C P2C F11C 89.99(6) . . ?
F11C P2C F7C 89.99(6) . . ?
F12C P2C F7C 179.95(8) . . ?
F12C P2C F8C 90.07(6) . . ?
F12C P2C F9C 90.02(6) . . ?
F12C P2C F10C 90.00(6) . . ?
F12C P2C F11C 90.01(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 4.7(2) . . . . ?
Co1 O1 C1 C7 -174.16(17) . . . . ?
Co1 O2 C2 C1 -2.8(2) . . . . ?
Co1 O2 C2 C3 177.02(18) . . . . ?
Co1 N1 C13 C12 29.4(2) . . . . ?
Co1 N1 C19 C18 48.1(2) . . . . ?
Co1 N1 C25 C24 -41.5(2) . . . . ?
Co1 N2 C8 C9 150.68(19) . . . . ?
Co1 N2 C8 C26 -31.3(3) . . . . ?
Co1 N2 C12 C11 -156.36(19) . . . . ?
Co1 N2 C12 C13 26.8(2) . . . . ?
Co1 N3 C14 C15 -179.45(16) . . . . ?
Co1 N3 C14 C27 2.5(3) . . . . ?
Co1 N3 C18 C17 -179.43(17) . . . . ?
Co1 N3 C18 C19 0.8(2) . . . . ?
Co1 N4 C20 C21 -168.52(19) . . . . ?
Co1 N4 C20 C28 12.3(3) . . . . ?
Co1 N4 C24 C23 168.9(2) . . . . ?
Co1 N4 C24 C25 -14.8(2) . . . . ?
O1 C1 C2 O2 -1.2(3) . . . . ?
O1 C1 C2 C3 179.0(2) . . . . ?
O1 C1 C7 C6 -178.4(3) . . . . ?
O2 C2 C3 C4 179.2(3) . . . . ?
N2 C8 C9 C10 1.8(4) . . . . ?
N2 C12 C13 N1 -39.6(3) . . . . ?
N3 C14 C15 C16 -1.6(4) . . . . ?
N3 C18 C19 N1 -33.0(3) . . . . ?
N4 C20 C21 C22 1.5(4) . . . . ?
N4 C24 C25 N1 38.7(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C1 C7 C6 2.9(4) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 -2.8(6) . . . . ?
C5 C6 C7 C1 0.3(6) . . . . ?
C7 C1 C2 O2 177.6(2) . . . . ?
C7 C1 C2 C3 -2.2(4) . . . . ?
C8 N2 C12 C11 1.9(3) . . . . ?
C8 N2 C12 C13 -174.9(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 N2 0.4(4) . . . . ?
C10 C11 C12 C13 177.1(2) . . . . ?
C11 C12 C13 N1 143.5(2) . . . . ?
C12 N2 C8 C9 -3.0(3) . . . . ?
C12 N2 C8 C26 175.0(2) . . . . ?
C13 N1 C19 C18 -69.3(2) . . . . ?
C13 N1 C25 C24 77.2(2) . . . . ?
C14 N3 C18 C17 0.0(3) . . . . ?
C14 N3 C18 C19 -179.72(19) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 N3 -0.9(3) . . . . ?
C16 C17 C18 C19 178.9(2) . . . . ?
C17 C18 C19 N1 147.3(2) . . . . ?
C18 N3 C14 C15 1.2(3) . . . . ?
C18 N3 C14 C27 -176.8(2) . . . . ?
C19 N1 C13 C12 145.44(19) . . . . ?
C19 N1 C25 C24 -157.1(2) . . . . ?
C20 N4 C24 C23 -1.8(3) . . . . ?
C20 N4 C24 C25 174.5(2) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 N4 2.0(4) . . . . ?
C22 C23 C24 C25 -174.1(3) . . . . ?
C23 C24 C25 N1 -145.0(2) . . . . ?
C24 N4 C20 C21 0.0(3) . . . . ?
C24 N4 C20 C28 -179.1(2) . . . . ?
C25 N1 C13 C12 -89.1(2) . . . . ?
C25 N1 C19 C18 164.73(18) . . . . ?
C26 C8 C9 C10 -176.2(2) . . . . ?
C27 C14 C15 C16 176.4(2) . . . . ?
C28 C20 C21 C22 -179.4(3) . . . . ?
Co2 O3 C29 C30 4.1(2) . . . . ?
Co2 O3 C29 C35 -176.23(15) . . . . ?
Co2 O4 C30 C29 -3.8(2) . . . . ?
Co2 O4 C30 C31 176.68(15) . . . . ?
Co2 N5 C41 C40 -20.1(2) . . . . ?
Co2 N5 C47 C46 -42.1(2) . . . . ?
Co2 N5 C53 C52 47.2(2) . . . . ?
Co2 N6 C36 C37 -157.21(18) . . . . ?
Co2 N6 C36 C54 23.0(3) . . . . ?
Co2 N6 C40 C39 158.65(19) . . . . ?
Co2 N6 C40 C41 -25.4(2) . . . . ?
Co2 N7 C42 C43 179.74(16) . . . . ?
Co2 N7 C42 C55 0.4(3) . . . . ?
Co2 N7 C46 C45 -179.93(18) . . . . ?
Co2 N7 C46 C47 -2.5(2) . . . . ?
Co2 N8 C48 C49 175.97(17) . . . . ?
Co2 N8 C48 C56 -2.8(3) . . . . ?
Co2 N8 C52 C51 -174.85(19) . . . . ?
Co2 N8 C52 C53 7.7(2) . . . . ?
O3 C29 C30 O4 0.0(3) . . . . ?
O3 C29 C30 C31 179.5(2) . . . . ?
O3 C29 C35 C34 176.5(2) . . . . ?
O4 C30 C31 C32 -178.4(2) . . . . ?
N6 C36 C37 C38 1.7(4) . . . . ?
N6 C40 C41 N5 32.2(3) . . . . ?
N7 C42 C43 C44 0.2(4) . . . . ?
N7 C46 C47 N5 30.2(3) . . . . ?
N8 C48 C49 C50 -2.8(4) . . . . ?
N8 C52 C53 N5 -37.1(3) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C30 C29 C35 C34 -3.8(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C31 C32 C33 C34 -3.6(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C34 C35 C29 3.6(4) . . . . ?
C35 C29 C30 O4 -179.7(2) . . . . ?
C35 C29 C30 C31 -0.2(3) . . . . ?
C36 N6 C40 C39 -4.4(3) . . . . ?
C36 N6 C40 C41 171.58(19) . . . . ?
C36 C37 C38 C39 -2.7(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 N6 3.4(4) . . . . ?
C38 C39 C40 C41 -172.5(2) . . . . ?
C39 C40 C41 N5 -151.7(2) . . . . ?
C40 N6 C36 C37 1.8(3) . . . . ?
C40 N6 C36 C54 -178.0(2) . . . . ?
C41 N5 C47 C46 76.1(2) . . . . ?
C41 N5 C53 C52 -71.7(2) . . . . ?
C42 N7 C46 C45 0.6(3) . . . . ?
C42 N7 C46 C47 178.05(19) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C43 C44 C45 C46 -1.1(4) . . . . ?
C44 C45 C46 N7 0.4(4) . . . . ?
C44 C45 C46 C47 -177.0(2) . . . . ?
C45 C46 C47 N5 -152.3(2) . . . . ?
C46 N7 C42 C43 -0.9(3) . . . . ?
C46 N7 C42 C55 179.7(2) . . . . ?
C47 N5 C41 C40 -137.6(2) . . . . ?
C47 N5 C53 C52 163.96(18) . . . . ?
C48 N8 C52 C51 0.4(3) . . . . ?
C48 N8 C52 C53 -177.00(18) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C49 C50 C51 C52 0.9(4) . . . . ?
C50 C51 C52 N8 -1.9(4) . . . . ?
C50 C51 C52 C53 175.4(2) . . . . ?
C51 C52 C53 N5 145.5(2) . . . . ?
C52 N8 C48 C49 1.9(3) . . . . ?
C52 N8 C48 C56 -176.9(2) . . . . ?
C53 N5 C41 C40 98.0(2) . . . . ?
C53 N5 C47 C46 -158.52(18) . . . . ?
C54 C36 C37 C38 -178.5(2) . . . . ?
C55 C42 C43 C44 179.5(2) . . . . ?
C56 C48 C49 C50 175.9(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 2 9 0.0811 6.6559 1.6981 9.1437 0.0122 0.4624 0.8866
-8 2 -2 0.0899 -7.9836 2.3760 -2.0399 -0.7132 0.0182 -0.7007
-1 -9 0 0.0603 -1.2807 -8.6744 0.1738 -0.0245 -0.9512 0.3077
1 9 -1 0.0526 0.5234 8.5887 -1.2391 0.0234 0.9097 -0.4147
-7 0 -9 0.0800 -6.5084 -0.0857 -9.3057 -0.0078 -0.2895 -0.9571
1 1 -10 0.0363 0.6733 0.7671 -10.1499 0.7835 -0.0205 -0.6210
-1 -1 10 0.0385 -0.6156 -0.7851 10.1737 -0.7790 0.0203 0.6267
8 -3 4 0.0807 7.8541 -2.5547 4.3247 0.5392 -0.0137 0.8421

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT094_2pf6-ii             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.56 Report
RESPONSE: Two peaks close to disordered PF6 could not be adequately modelled
;
_vrf_PLAT230_2pf6-i              
;
PROBLEM: Hirshfeld Test Diff for   C5       --C6        .        6.7 s.u.  
RESPONSE: These atoms were correctly assigned. The ring appeared
to have some slight disorder which could not be adequately modelled
;

####################################################################### 
# 
# 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_1-co5-zn95
_audit_block_doi                 10.5517/ccdc.csd.cc21n7xw
_database_code_depnum_ccdc_archive 'CCDC 1896298'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
_audit_update_record             
;
2019-08-07 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(3,4,5,6-tetrabromocatecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II):zinc(II)
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H24 Br4 Co0.06 N4 O2 Zn0.94'
_chemical_formula_sum            'C27 H24 Br4 Co0.06 N4 O2 Zn0.94'
_chemical_formula_weight         821.12

_exptl_crystal_recrystallization_method 
'Crystallised from hot DMF/diethyl ether (1:2)'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      130.00(10)
_chemical_oxdiff_formula         'C27 H24 Br4 Co0.047 N4 O2 Zn0.953'
_chemical_oxdiff_usercomment     'Co-doped Zn roughly 0.05. orange block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3060(2)
_cell_length_b                   13.5277(2)
_cell_length_c                   18.5746(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5500(10)
_cell_angle_gamma                90
_cell_volume                     2838.06(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11416
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      76.8690
_cell_measurement_theta_min      4.0250
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    8.279
_exptl_absorpt_correction_T_max  0.540
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1599.3
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0620
-1 1 -2 0.0750
0 -1 0 0.1270
0 1 0 0.1270
0 0 -1 0.0702
0 0 1 0.0702
1 -1 2 0.0750
-1 -1 -1 0.0780
1 1 1 0.0780
-1 0 -1 0.0620
-1 0 1 0.0525
1 0 -1 0.0525
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9961 0.0243 1.0001 0.0328 -0.0073 0.1588
-1.0022 0.9702 -2.0059 -0.1147 0.1194 -0.1823
0.0080 -1.0001 0.0071 0.1012 -0.0467 -0.0237
-0.0080 1.0001 -0.0071 -0.1012 0.0467 0.0237
0.0020 -0.0056 -0.9988 0.0193 0.0654 -0.0472
-0.0020 0.0056 0.9988 -0.0193 -0.0654 0.0472
1.0022 -0.9702 2.0059 0.1147 -0.1194 0.1823
-0.9881 -1.0244 -0.9930 0.0684 -0.0393 -0.1825
0.9881 1.0244 0.9930 -0.0684 0.0393 0.1825
-0.9961 -0.0243 -1.0001 -0.0328 0.0073 -0.1588
-1.0001 -0.0130 0.9975 -0.0713 -0.1234 -0.0643
1.0001 0.0130 -0.9975 0.0713 0.1234 0.0643

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.061
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  10.00   1.00    1.00    --  -40.81  38.00  90.00   60
  2  ω    -46.00  25.00   1.00    1.00    --  -40.81  38.00 -90.00   71
  3  ω     23.00  91.00   1.00    1.00    --   40.81-125.00   0.00   68
  4  ω     35.00 116.00   1.00    2.50    --  113.00-111.00 -60.00   81
  5  ω     77.00 105.00   1.00    2.50    --  113.00 -94.00-150.00   28
  6  ω     39.00  72.00   1.00    2.50    --  113.00 -30.00 -60.00   33
  7  ω     34.00 144.00   1.00    2.50    --  113.00 -77.00 -30.00  110
  8  ω     90.00 116.00   1.00    2.50    --  113.00-111.00  60.00   26
  9  ω     42.00 143.00   1.00    2.50    --  113.00 -61.00 120.00  101
 10  ω     85.00 177.00   1.00    2.50    --  113.00  45.00 120.00   92
 11  ω    105.00 177.00   1.00    2.50    --  113.00 111.00  60.00   72
 12  ω     97.00 178.00   1.00    2.50    --  113.00  30.00-120.00   81
 13  ω     82.00 178.00   1.00    2.50    --  113.00  30.00-180.00   96
 14  ω     39.00  86.00   1.00    1.00    --   40.81-125.00-180.00   47
 15  ω     30.00  58.00   1.00    2.50    --  113.00 -94.00-150.00   28
 16  ω     37.00  68.00   1.00    2.50    --  113.00-111.00  60.00   31
 17  ω     38.00 116.00   1.00    2.50    --  113.00-111.00 150.00   78
 18  ω     58.00 123.00   1.00    2.50    --  113.00 178.00 150.00   65
 19  ω   -122.00  -5.00   1.00    1.00    --  -40.81 -19.00  90.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0540835000
_diffrn_orient_matrix_UB_12      -0.1008685000
_diffrn_orient_matrix_UB_13      -0.0186044000
_diffrn_orient_matrix_UB_21      0.0573640000
_diffrn_orient_matrix_UB_22      0.0466672000
_diffrn_orient_matrix_UB_23      -0.0656021000
_diffrn_orient_matrix_UB_31      0.1112307000
_diffrn_orient_matrix_UB_32      0.0249650000
_diffrn_orient_matrix_UB_33      0.0473826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5622
_reflns_number_total             5938
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+1.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          
;
Both Co and Zn were present at the same site. The Co and Zn atoms were refined
with coincident atom positions, identical anisotropic displacement parameters
and with the relative occupancy factors of the Co and Zn atoms allowed to vary;
the final occupancy factors of Zn:Co were 0.94(1):0.06(1).
;
_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. Shared sites
{Zn1, Co}
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Co)
4. Others
 Sof(Co)=1-FVAR(1)
 Sof(Zn1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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
Br1 Br 0.97076(2) 0.41154(2) 0.60615(2) 0.03321(7) Uani 1 1 d . . . . .
Br2 Br 0.98446(2) 0.22633(2) 0.49037(2) 0.03392(7) Uani 1 1 d . . . . .
Br3 Br 0.75580(2) 0.07531(2) 0.46785(2) 0.02869(6) Uani 1 1 d . . . . .
Br4 Br 0.51474(2) 0.11602(2) 0.56111(2) 0.02547(6) Uani 1 1 d . . . . .
Zn1 Zn 0.57313(2) 0.40469(2) 0.72515(2) 0.02088(12) Uani 0.939(10) 1 d . . P A
1
Co Co 0.57313(2) 0.40469(2) 0.72515(2) 0.02088(12) Uani 0.061(10) 1 d . . P A 2
O1 O 0.54266(12) 0.29960(11) 0.65295(8) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.73458(13) 0.41469(11) 0.67769(8) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.63075(14) 0.51186(13) 0.80355(9) 0.0209(3) Uani 1 1 d . . . . .
N2 N 0.40149(15) 0.43183(13) 0.77727(9) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.64790(14) 0.31144(13) 0.81949(9) 0.0214(3) Uani 1 1 d . . . . .
N4 N 0.51304(16) 0.55433(14) 0.67092(10) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.63852(17) 0.28059(15) 0.61815(10) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.74083(17) 0.34436(15) 0.63061(10) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.84042(17) 0.32467(15) 0.59101(11) 0.0217(4) Uani 1 1 d . . . . .
C4 C 0.84615(18) 0.24561(16) 0.54253(11) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.75012(18) 0.18278(15) 0.53298(10) 0.0216(4) Uani 1 1 d . . . . .
C6 C 0.64748(17) 0.20137(15) 0.57108(10) 0.0199(4) Uani 1 1 d . . . . .
C7 C 0.29211(19) 0.40990(15) 0.75023(12) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.19522(18) 0.46974(17) 0.76447(12) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.1203 0.4538 0.7452 0.033 Uiso 1 1 calc R . . . .
C9 C 0.21106(19) 0.55254(16) 0.80713(12) 0.0260(4) Uani 1 1 d . . . . .
H9 H 0.1478 0.5944 0.8154 0.031 Uiso 1 1 calc R . . . .
C10 C 0.32302(19) 0.57247(15) 0.83759(11) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.3356 0.6264 0.8680 0.029 Uiso 1 1 calc R . . . .
C11 C 0.41532(17) 0.51025(15) 0.82163(10) 0.0207(4) Uani 1 1 d . . . . .
C12 C 0.53757(18) 0.52427(16) 0.85609(11) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.5434 0.5899 0.8769 0.028 Uiso 1 1 calc R . . . .
H12B H 0.5499 0.4766 0.8947 0.028 Uiso 1 1 calc R . . . .
C13 C 0.63333(18) 0.21578(16) 0.83630(11) 0.0237(4) Uani 1 1 d . . . . .
C14 C 0.6995(2) 0.17117(18) 0.89281(12) 0.0295(4) Uani 1 1 d . . . . .
H14 H 0.6908 0.1041 0.9023 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7779(2) 0.2280(2) 0.93434(13) 0.0335(5) Uani 1 1 d . . . . .
H15 H 0.8222 0.1997 0.9724 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7897(2) 0.32710(19) 0.91867(13) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.8403 0.3671 0.9467 0.037 Uiso 1 1 calc R . . . .
C17 C 0.72468(18) 0.36583(16) 0.86032(11) 0.0233(4) Uani 1 1 d . . . . .
C18 C 0.74091(17) 0.47163(16) 0.83779(11) 0.0245(4) Uani 1 1 d . . . . .
H18A H 0.7638 0.5111 0.8797 0.029 Uiso 1 1 calc R . . . .
H18B H 0.8040 0.4755 0.8042 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4310(2) 0.57378(19) 0.61829(13) 0.0326(5) Uani 1 1 d . . . . .
C20 C 0.3901(3) 0.6704(2) 0.60561(16) 0.0429(6) Uani 1 1 d . . . . .
H20 H 0.3340 0.6828 0.5686 0.051 Uiso 1 1 calc R . . . .
C21 C 0.4331(3) 0.7465(2) 0.64793(17) 0.0458(7) Uani 1 1 d . . . . .
H21 H 0.4058 0.8106 0.6402 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5177(2) 0.72691(18) 0.70220(15) 0.0369(5) Uani 1 1 d . . . . .
H22 H 0.5481 0.7772 0.7317 0.044 Uiso 1 1 calc R . . . .
C23 C 0.5557(2) 0.63016(16) 0.71129(12) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.6547(2) 0.60438(16) 0.76533(13) 0.0284(4) Uani 1 1 d . . . . .
H24A H 0.7280 0.5978 0.7406 0.034 Uiso 1 1 calc R . . . .
H24B H 0.6645 0.6577 0.8000 0.034 Uiso 1 1 calc R . . . .
C25 C 0.27693(19) 0.31677(18) 0.70714(14) 0.0316(5) Uani 1 1 d . . . . .
H25A H 0.3463 0.3056 0.6803 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.2091 0.3230 0.6745 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.2656 0.2621 0.7391 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.5410(2) 0.15873(17) 0.79341(13) 0.0303(4) Uani 1 1 d . . . . .
H26A H 0.4645 0.1722 0.8115 0.045 Uiso 1 1 calc GR . . . .
H26B H 0.5575 0.0893 0.7975 0.045 Uiso 1 1 calc GR . . . .
H26C H 0.5419 0.1781 0.7437 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.3834(3) 0.4889(2) 0.57373(15) 0.0441(6) Uani 1 1 d . . . . .
H27A H 0.4338 0.4324 0.5813 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.3812 0.5069 0.5237 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.3049 0.4732 0.5877 0.066 Uiso 1 1 calc GR . . . .


_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
Br1 C3 1.896(2) . ?
Br2 C4 1.894(2) . ?
Br3 C5 1.894(2) . ?
Br4 C6 1.896(2) . ?
Zn1 O1 1.9741(14) . ?
Zn1 O2 2.0665(15) . ?
Zn1 N1 2.1361(17) . ?
Zn1 N2 2.2371(17) . ?
Zn1 N3 2.2902(18) . ?
Zn1 N4 2.3480(19) . ?
Co O1 1.9741(14) . ?
Co O2 2.0665(15) . ?
Co N1 2.1361(17) . ?
Co N2 2.2371(17) . ?
Co N3 2.2902(18) . ?
Co N4 2.3480(19) . ?
O1 C1 1.312(2) . ?
O2 C2 1.296(3) . ?
N1 C12 1.477(2) . ?
N1 C18 1.477(3) . ?
N1 C24 1.470(3) . ?
N2 C7 1.347(3) . ?
N2 C11 1.348(3) . ?
N3 C13 1.343(3) . ?
N3 C17 1.346(3) . ?
N4 C19 1.344(3) . ?
N4 C23 1.347(3) . ?
C1 C2 1.453(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.409(3) . ?
C7 C8 1.397(3) . ?
C7 C25 1.498(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 C12 1.509(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.398(3) . ?
C13 C26 1.498(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C17 C18 1.505(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.403(4) . ?
C19 C27 1.501(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 C24 1.510(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 83.57(6) . . ?
O1 Zn1 N1 172.15(6) . . ?
O1 Zn1 N2 106.48(6) . . ?
O1 Zn1 N3 99.82(6) . . ?
O1 Zn1 N4 106.92(7) . . ?
O2 Zn1 N1 89.88(6) . . ?
O2 Zn1 N2 166.78(6) . . ?
O2 Zn1 N3 93.41(6) . . ?
O2 Zn1 N4 90.27(6) . . ?
N1 Zn1 N2 80.66(6) . . ?
N1 Zn1 N3 76.18(7) . . ?
N1 Zn1 N4 77.35(7) . . ?
N2 Zn1 N3 93.27(6) . . ?
N2 Zn1 N4 78.71(6) . . ?
N3 Zn1 N4 153.25(7) . . ?
O1 Co O2 83.57(6) . . ?
O1 Co N1 172.15(6) . . ?
O1 Co N2 106.48(6) . . ?
O1 Co N3 99.82(6) . . ?
O1 Co N4 106.92(7) . . ?
O2 Co N1 89.88(6) . . ?
O2 Co N2 166.78(6) . . ?
O2 Co N3 93.41(6) . . ?
O2 Co N4 90.27(6) . . ?
N1 Co N2 80.66(6) . . ?
N1 Co N3 76.18(7) . . ?
N1 Co N4 77.35(7) . . ?
N2 Co N3 93.27(6) . . ?
N2 Co N4 78.71(6) . . ?
N3 Co N4 153.25(7) . . ?
C1 O1 Zn1 110.66(12) . . ?
C1 O1 Co 110.66(12) . . ?
C2 O2 Zn1 108.39(12) . . ?
C2 O2 Co 108.39(12) . . ?
C12 N1 Zn1 108.83(12) . . ?
C12 N1 Co 108.83(12) . . ?
C18 N1 Zn1 105.62(12) . . ?
C18 N1 Co 105.62(12) . . ?
C18 N1 C12 111.71(16) . . ?
C24 N1 Zn1 107.80(13) . . ?
C24 N1 Co 107.80(13) . . ?
C24 N1 C12 111.98(17) . . ?
C24 N1 C18 110.61(16) . . ?
C7 N2 Zn1 127.02(14) . . ?
C7 N2 Co 127.02(14) . . ?
C7 N2 C11 118.74(17) . . ?
C11 N2 Zn1 108.32(13) . . ?
C11 N2 Co 108.32(13) . . ?
C13 N3 Zn1 131.58(14) . . ?
C13 N3 Co 131.58(14) . . ?
C13 N3 C17 118.58(18) . . ?
C17 N3 Zn1 109.69(14) . . ?
C17 N3 Co 109.69(14) . . ?
C19 N4 Zn1 131.16(17) . . ?
C19 N4 Co 131.16(17) . . ?
C19 N4 C23 118.3(2) . . ?
C23 N4 Zn1 109.15(14) . . ?
C23 N4 Co 109.15(14) . . ?
O1 C1 C2 118.32(18) . . ?
O1 C1 C6 123.10(18) . . ?
C6 C1 C2 118.56(18) . . ?
O2 C2 C1 118.44(17) . . ?
O2 C2 C3 124.35(19) . . ?
C3 C2 C1 117.21(18) . . ?
C2 C3 Br1 116.29(15) . . ?
C2 C3 C4 123.02(19) . . ?
C4 C3 Br1 120.70(15) . . ?
C3 C4 Br2 119.78(16) . . ?
C5 C4 Br2 120.71(15) . . ?
C5 C4 C3 119.52(18) . . ?
C4 C5 Br3 120.30(15) . . ?
C4 C5 C6 119.01(18) . . ?
C6 C5 Br3 120.67(16) . . ?
C1 C6 Br4 116.84(15) . . ?
C1 C6 C5 122.59(19) . . ?
C5 C6 Br4 120.56(15) . . ?
N2 C7 C8 121.1(2) . . ?
N2 C7 C25 117.76(18) . . ?
C8 C7 C25 121.1(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.95(19) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
N2 C11 C10 122.81(19) . . ?
N2 C11 C12 115.93(17) . . ?
C10 C11 C12 121.21(19) . . ?
N1 C12 C11 111.85(16) . . ?
N1 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 C14 121.6(2) . . ?
N3 C13 C26 117.54(19) . . ?
C14 C13 C26 120.9(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(2) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.7(2) . . ?
N3 C17 C18 116.54(18) . . ?
C16 C17 C18 120.7(2) . . ?
N1 C18 C17 111.06(16) . . ?
N1 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N4 C19 C20 121.1(3) . . ?
N4 C19 C27 118.1(2) . . ?
C20 C19 C27 120.9(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(2) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.1(3) . . ?
C23 C22 H22 121.0 . . ?
N4 C23 C22 123.3(2) . . ?
N4 C23 C24 115.50(19) . . ?
C22 C23 C24 121.1(2) . . ?
N1 C24 C23 111.78(17) . . ?
N1 C24 H24A 109.3 . . ?
N1 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C7 C25 H25A 109.5 . . ?
C7 C25 H25B 109.5 . . ?
C7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.581
_oxdiff_exptl_absorpt_empirical_full_min 0.732
_vrf_PLAT077_1-co5-zn95          
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Cobalt is doped into zinc structure with total occupancy 
summing to one.
;
_vrf_PLAT171_1-co5-zn95          
;
PROBLEM: The CIF-Embedded .res File Contains EADP Records  1 Report
RESPONSE: See PLAT077_ALERT_4_C above, the Co and Zn atoms were assigned 
the same ADP values
;
_vrf_PLAT301_1-co5-zn95          
;
PROBLEM: Main Residue  Disorder ..............(Resd  1  )  3% Note
RESPONSE: See PLAT077_ALERT_4_C above
;
_vrf_PLAT432_1-co5-zn95          
;
PROBLEM: Short Inter X...Y Contact  Br3      ..C10            3.26 Ang.
RESPONSE: Two of the four Br atoms of the bromocatechol, Br2 and Br3,
are involved in Br...pi interactions with aromatic rings - the pyridine
rings - of adjacent molecules.
;
_vrf_PLAT912_1-co5-zn95          
;
PROBLEM: Missing # of FCF Reflections Above STh/L=  0.600       67 Note
RESPONSE: Not all reflections between theta = 75 deg and theta max are 
measured by the detector.
;

####################################################################### 
# 
# 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_2pf6-iv
_audit_block_doi                 10.5517/ccdc.csd.cc21n811
_database_code_depnum_ccdc_archive 'CCDC 1896302'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
loop_
_audit_author_name
_audit_author_address
'Robert Gable'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H29 Co N4 O2, F6 P, 1(C7 H8)'
_chemical_formula_sum            'C35 H37 Co F6 N4 O2 P'
_chemical_formula_weight         749.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration ad
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear reddish orange'
_diffrn_ambient_temperature      130.01(10)
_chemical_oxdiff_formula         CoC35H37N4O2PF6
_chemical_oxdiff_usercomment     'Red block from evaporation of toluene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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.
;

_cell_length_a                   9.7975(2)
_cell_length_b                   13.6880(2)
_cell_length_c                   13.4124(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.897(2)
_cell_angle_gamma                90
_cell_volume                     1701.77(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8132
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      73.9200
_cell_measurement_theta_min      4.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             774
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -5 0.1203
2 9 -1 0.0522
4 0 5 0.1182
-1 -9 2 0.0630
1 5 -7 0.1161
5 -4 -5 0.0477
-5 4 5 0.0306
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.7858 0.1347 -4.9397 0.1025 0.7778 0.6201
1.8036 8.5004 -1.3312 -0.0902 -0.6919 0.7164
3.8780 0.4801 4.7942 -0.1080 -0.8199 -0.5622
-1.4769 -8.5570 1.7768 0.0815 0.6264 -0.7752
1.4690 4.6002 -7.4420 0.5117 -0.0664 0.8566
5.0566 -4.1964 -5.3705 0.9508 -0.1250 -0.2833
-5.0580 4.1533 5.4166 -0.9529 0.1252 0.2763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.080
_diffrn_reflns_theta_min         3.483
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  29.00   1.00    1.00    --  -41.87  38.00  90.00   54
  2  ω    -49.00  21.00   1.00    1.00    --  -41.87  38.00-180.00   70
  3  ω    -80.00  -2.00   1.00    1.00    --  -41.87 125.00 -60.00   78
  4  ω     49.00  89.00   1.00    1.00    --   41.87-125.00-150.00   40
  5  ω     30.00  96.00   1.00    1.00    --   41.87  77.00-180.00   66
  6  ω     25.00  86.00   1.00    1.00    --   41.87  38.00 -60.00   61
  7  ω     76.00 125.00   1.00    3.88    --  105.57  61.00-180.00   49
  8  ω     29.00  90.00   1.00    3.88    --  105.57 -30.00-150.00   61
  9  ω     30.00  58.00   1.00    3.88    --  105.57 -30.00 150.00   28
 10  ω     73.00  99.00   1.00    3.88    --  105.57  77.00-150.00   26
 11  ω    111.00 177.00   1.00    3.88    --  105.57  77.00-150.00   66
 12  ω     39.00  98.00   1.00    3.88    --  105.57 -45.00-180.00   59
 13  ω     81.00 171.00   1.00    3.88    --  105.57  61.00 -90.00   90
 14  ω     60.00 118.00   1.00    3.88    --  105.57-125.00  90.00   58
 15  ω     40.00  88.00   1.00    3.88    --  105.57 -94.00   0.00   48
 16  ω     76.00 102.00   1.00    3.88    --  105.57  61.00-120.00   26
 17  ω     77.00 103.00   1.00    3.88    --  105.57  61.00-150.00   26
 18  ω    153.00 178.00   1.00    3.88    --  105.57  77.00-120.00   25
 19  ω     29.00  90.00   1.00    3.88    --  105.57 -30.00 -90.00   61
 20  ω     74.00  99.00   1.00    3.88    --  105.57  77.00-120.00   25
 21  ω    106.00 131.00   1.00    3.88    --  105.57  45.00 -30.00   25
 22  ω     81.00 106.00   1.00    3.88    --  105.57  45.00-120.00   25
 23  ω     84.00 150.00   1.00    3.88    --  105.57  45.00 -90.00   66
 24  ω     85.00 141.00   1.00    3.88    --  105.57  45.00-150.00   56
 25  ω     29.00  74.00   1.00    3.88    --  105.57 -30.00 -30.00   45
 26  ω     79.00 151.00   1.00    3.88    --  105.57  30.00 120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0733382000
_diffrn_orient_matrix_UB_12      -0.0383847000
_diffrn_orient_matrix_UB_13      -0.0780049000
_diffrn_orient_matrix_UB_21      -0.1349261000
_diffrn_orient_matrix_UB_22      -0.0614913000
_diffrn_orient_matrix_UB_23      -0.0557257000
_diffrn_orient_matrix_UB_31      -0.0636157000
_diffrn_orient_matrix_UB_32      0.0861162000
_diffrn_orient_matrix_UB_33      -0.0744314000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                6551
_reflns_number_total             6693
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(2)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.034
_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)+(0.0506P)²+0.1895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          
;
The toluene molecule was disordered over three orientations, all three 
components were constrained to ideal geometry, the final occupancy factors
were 0.443(8):0.404(8):0.153(8). The anisotropic displacement parameters of
the components of each atom were restrained to be similar. The largest
residual electron density peaks were around the Co atom and PF6 anion.
;
_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 C1B \\sim C1C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C2A \\sim C2B \\sim C2C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C3A \\sim C3B \\sim C3C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C4A \\sim C4B \\sim C4C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C5A \\sim C5B \\sim C5C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C6A \\sim C6B \\sim C6C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C7A \\sim C7B \\sim C7C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 1*[Sof(C1A)+Sof(H1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+
 Sof(C5A)+Sof(H5A)+Sof(C6A)+Sof(C7A)+Sof(H7AA)+Sof(H7AB)+Sof(H7AC)]+1*[Sof(C1B)+
 Sof(H1B)+Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+
 Sof(H5B)+Sof(C6B)+Sof(C7B)+Sof(H7BA)+Sof(H7BB)+Sof(H7BC)]+1*[Sof(C1C)+Sof(H1C)+
 Sof(C2C)+Sof(H2C)+Sof(C3C)+Sof(H3C)+Sof(C4C)+Sof(H4C)+Sof(C5C)+Sof(H5C)+
 Sof(C6C)+Sof(C7C)+Sof(H7CA)+Sof(H7CB)+Sof(H7CC)]=1 with esd of 0.0001
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=FVAR(2)
 Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(H4C)=
 Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C1A(H1A), C2A(H2A), C3A(H3A),
  C4A(H4A), C5A(H5A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C)
4.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C1C(C2C,C3C,C4C,C5C,C6C)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C7A(H7AA,H7AB,
 H7AC), C7B(H7BA,H7BB,H7BC), C7C(H7CA,H7CB,H7CC)
;
_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 0.45868(4) 0.53960(3) 0.13830(3) 0.02233(11) Uani 1 1 d . . . . .
O1 O 0.6180(2) 0.63003(14) 0.21651(15) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.60434(19) 0.52254(12) 0.05518(14) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.3102(2) 0.44339(16) 0.03252(19) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.2937(2) 0.54111(19) 0.21496(17) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.3323(2) 0.63963(17) 0.01293(19) 0.0254(5) Uani 1 1 d . . . . .
N4 N 0.5224(2) 0.39920(16) 0.22277(19) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.7184(3) 0.64313(18) 0.1760(2) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.7093(3) 0.58275(18) 0.0826(2) 0.0228(5) Uani 1 1 d . . . . .
C3 C 0.8043(3) 0.58872(19) 0.0237(2) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.7833 0.5444 -0.0339 0.032 Uiso 1 1 calc R . . . .
C4 C 0.9233(3) 0.6479(2) 0.0346(2) 0.0318(6) Uani 1 1 d . . . . .
H4 H 0.9679 0.6396 -0.0181 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9871(3) 0.7175(2) 0.1111(3) 0.0353(6) Uani 1 1 d . . . . .
H5 H 1.0698 0.7498 0.1050 0.042 Uiso 1 1 calc R . . . .
C6 C 0.9429(3) 0.7446(2) 0.1951(2) 0.0341(6) Uani 1 1 d . . . . .
H6 H 1.0013 0.7926 0.2404 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8261(3) 0.7123(2) 0.2232(2) 0.0297(5) Uani 1 1 d . . . . .
H7 H 0.8175 0.7420 0.2849 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2966(3) 0.5798(2) 0.3079(2) 0.0326(6) Uani 1 1 d . . . . .
C9 C 0.1939(4) 0.5537(3) 0.3545(3) 0.0466(8) Uani 1 1 d . . . . .
H9 H 0.1957 0.5829 0.4192 0.056 Uiso 1 1 calc R . . . .
C10 C 0.0897(4) 0.4855(4) 0.3071(3) 0.0583(11) Uani 1 1 d . . . . .
H10 H 0.0217 0.4652 0.3398 0.070 Uiso 1 1 calc R . . . .
C11 C 0.0864(4) 0.4476(3) 0.2117(3) 0.0478(9) Uani 1 1 d . . . . .
H11 H 0.0145 0.4014 0.1767 0.057 Uiso 1 1 calc R . . . .
C12 C 0.1878(3) 0.4770(2) 0.1671(2) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.1736(3) 0.4436(2) 0.0570(3) 0.0325(6) Uani 1 1 d . . . . .
H13A H 0.1332 0.3766 0.0470 0.039 Uiso 1 1 calc R . . . .
H13B H 0.1039 0.4867 0.0060 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3194(3) 0.7377(2) 0.0133(2) 0.0272(5) Uani 1 1 d . . . . .
C15 C 0.2476(3) 0.7888(2) -0.0788(3) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.2433 0.8581 -0.0779 0.041 Uiso 1 1 calc R . . . .
C16 C 0.1831(3) 0.7386(2) -0.1710(3) 0.0385(7) Uani 1 1 d . . . . .
H16 H 0.1339 0.7726 -0.2342 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1914(3) 0.6373(2) -0.1700(2) 0.0348(6) Uani 1 1 d . . . . .
H17 H 0.1449 0.6006 -0.2318 0.042 Uiso 1 1 calc R . . . .
C18 C 0.2684(3) 0.5912(2) -0.0776(2) 0.0277(5) Uani 1 1 d . . . . .
C19 C 0.2891(3) 0.4813(2) -0.0744(2) 0.0298(6) Uani 1 1 d . . . . .
H19A H 0.2034 0.4500 -0.1249 0.036 Uiso 1 1 calc R . . . .
H19B H 0.3741 0.4649 -0.0957 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5956(3) 0.3828(2) 0.3248(2) 0.0314(6) Uani 1 1 d . . . . .
C21 C 0.5924(4) 0.2912(3) 0.3701(3) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.6441 0.2808 0.4426 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5149(4) 0.2164(3) 0.3103(3) 0.0442(8) Uani 1 1 d . . . . .
H22 H 0.5108 0.1544 0.3410 0.053 Uiso 1 1 calc R . . . .
C23 C 0.4422(3) 0.2324(2) 0.2040(3) 0.0381(7) Uani 1 1 d . . . . .
H23 H 0.3894 0.1814 0.1603 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4487(3) 0.3240(2) 0.1638(2) 0.0280(5) Uani 1 1 d . . . . .
C25 C 0.3792(3) 0.34616(19) 0.0481(2) 0.0292(6) Uani 1 1 d . . . . .
H25A H 0.4533 0.3440 0.0125 0.035 Uiso 1 1 calc R . . . .
H25B H 0.3058 0.2957 0.0157 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4095(4) 0.6535(2) 0.3603(3) 0.0412(7) Uani 1 1 d . . . . .
H26A H 0.4791 0.6582 0.3220 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.4595 0.6332 0.4332 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.3640 0.7172 0.3602 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.3830(3) 0.7907(2) 0.1153(2) 0.0317(6) Uani 1 1 d . . . . .
H27A H 0.3322 0.7716 0.1643 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.3730 0.8613 0.1029 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.4854 0.7739 0.1456 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.6822(4) 0.4646(3) 0.3889(3) 0.0470(8) Uani 1 1 d . . . . .
H28A H 0.7764 0.4676 0.3783 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.6958 0.4533 0.4637 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.6309 0.5264 0.3668 0.071 Uiso 1 1 calc GR . . . .
P1 P 0.78654(8) 0.49682(5) 0.72829(6) 0.02873(16) Uani 1 1 d . . . . .
F1 F 0.9204(2) 0.49274(17) 0.68475(18) 0.0507(5) Uani 1 1 d . . . . .
F2 F 0.7403(2) 0.38970(13) 0.68186(16) 0.0421(4) Uani 1 1 d . . . . .
F3 F 0.6879(2) 0.54434(17) 0.62006(14) 0.0475(4) Uani 1 1 d . . . . .
F4 F 0.8844(2) 0.44914(16) 0.83737(16) 0.0468(5) Uani 1 1 d . . . . .
F5 F 0.8350(2) 0.60316(14) 0.77515(18) 0.0448(5) Uani 1 1 d . . . . .
F6 F 0.65331(18) 0.50074(13) 0.77227(14) 0.0353(4) Uani 1 1 d . . . . .
C1A C 1.1185(8) 0.3838(4) 0.5659(5) 0.035(3) Uani 0.444(4) 1 d . U P A 1
H1A H 1.1236 0.4419 0.6058 0.043 Uiso 0.444(4) 1 calc R . P A 1
C2A C 0.9912(7) 0.3303(5) 0.5326(5) 0.0372(16) Uani 0.444(4) 1 d G U P A 1
H2A H 0.9093 0.3518 0.5497 0.045 Uiso 0.444(4) 1 calc R . P A 1
C3A C 0.9838(7) 0.2454(5) 0.4743(6) 0.045(2) Uani 0.444(4) 1 d G U P A 1
H3A H 0.8967 0.2088 0.4515 0.054 Uiso 0.444(4) 1 calc R . P A 1
C4A C 1.1037(9) 0.2140(5) 0.4493(7) 0.053(3) Uani 0.444(4) 1 d G U P A 1
H4A H 1.0986 0.1559 0.4095 0.063 Uiso 0.444(4) 1 calc R . P A 1
C5A C 1.2310(7) 0.2675(6) 0.4826(7) 0.047(3) Uani 0.444(4) 1 d G U P A 1
H5A H 1.3129 0.2460 0.4656 0.057 Uiso 0.444(4) 1 calc R . P A 1
C6A C 1.2384(7) 0.3524(5) 0.5409(6) 0.046(2) Uani 0.444(4) 1 d G U P A 1
C7A C 1.3768(13) 0.4082(10) 0.5803(12) 0.067(3) Uani 0.444(4) 1 d . U P A 1
H7AA H 1.3934 0.4433 0.5216 0.101 Uiso 0.444(4) 1 calc GR . P A 1
H7AB H 1.4566 0.3627 0.6111 0.101 Uiso 0.444(4) 1 calc GR . P A 1
H7AC H 1.3712 0.4550 0.6341 0.101 Uiso 0.444(4) 1 calc GR . P A 1
C1B C 1.0767(6) 0.3593(6) 0.5487(6) 0.039(3) Uani 0.403(4) 1 d . U P B 2
H1B H 0.9802 0.3608 0.5496 0.046 Uiso 0.403(4) 1 calc R . P B 2
C2B C 1.1718(9) 0.4340(5) 0.5959(5) 0.043(2) Uani 0.403(4) 1 d G U P B 2
H2B H 1.1402 0.4866 0.6292 0.052 Uiso 0.403(4) 1 calc R . P B 2
C3B C 1.3130(8) 0.4317(5) 0.5945(6) 0.057(3) Uani 0.403(4) 1 d G U P B 2
H3B H 1.3779 0.4827 0.6268 0.068 Uiso 0.403(4) 1 calc R . P B 2
C4B C 1.3591(7) 0.3547(7) 0.5458(8) 0.061(3) Uani 0.403(4) 1 d G U P B 2
H4B H 1.4556 0.3531 0.5448 0.073 Uiso 0.403(4) 1 calc R . P B 2
C5B C 1.2640(8) 0.2800(6) 0.4985(7) 0.053(3) Uani 0.403(4) 1 d G U P B 2
H5B H 1.2955 0.2274 0.4652 0.064 Uiso 0.403(4) 1 calc R . P B 2
C6B C 1.1228(7) 0.2823(5) 0.4999(5) 0.0398(18) Uani 0.403(4) 1 d G U P B 2
C7B C 1.0227(15) 0.1975(11) 0.4567(10) 0.061(3) Uani 0.403(4) 1 d . U P B 2
H7BA H 1.0476 0.1671 0.3987 0.092 Uiso 0.403(4) 1 calc GR . P B 2
H7BB H 0.9229 0.2210 0.4306 0.092 Uiso 0.403(4) 1 calc GR . P B 2
H7BC H 1.0325 0.1493 0.5126 0.092 Uiso 0.403(4) 1 calc GR . P B 2
C1C C 1.081(2) 0.3628(17) 0.5467(19) 0.035(6) Uani 0.153(4) 1 d . U P C 3
H1C H 1.0253 0.4004 0.5789 0.042 Uiso 0.153(4) 1 calc R . P C 3
C2C C 1.019(2) 0.2843(18) 0.482(2) 0.057(7) Uani 0.153(4) 1 d G U P C 3
H2C H 0.9207 0.2681 0.4705 0.068 Uiso 0.153(4) 1 calc R . P C 3
C3C C 1.101(3) 0.2294(17) 0.435(2) 0.052(7) Uani 0.153(4) 1 d G U P C 3
H3C H 1.0582 0.1757 0.3912 0.063 Uiso 0.153(4) 1 calc R . P C 3
C4C C 1.245(3) 0.253(2) 0.453(2) 0.064(6) Uani 0.153(4) 1 d G U P C 3
H4C H 1.3004 0.2155 0.4204 0.077 Uiso 0.153(4) 1 calc R . P C 3
C5C C 1.307(2) 0.3315(19) 0.5170(18) 0.048(5) Uani 0.153(4) 1 d G U P C 3
H5C H 1.4050 0.3477 0.5288 0.057 Uiso 0.153(4) 1 calc R . P C 3
C6C C 1.225(2) 0.3865(14) 0.5640(17) 0.043(5) Uani 0.153(4) 1 d G U P C 3
C7C C 1.290(4) 0.472(3) 0.630(3) 0.069(8) Uani 0.153(4) 1 d . U P C 3
H7CA H 1.2271 0.5284 0.6071 0.103 Uiso 0.153(4) 1 calc GR . P C 3
H7CB H 1.3844 0.4856 0.6217 0.103 Uiso 0.153(4) 1 calc GR . P C 3
H7CC H 1.3032 0.4571 0.7037 0.103 Uiso 0.153(4) 1 calc GR . P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0019(18) . ?
Co1 O2 2.0892(18) . ?
Co1 N1 2.127(2) . ?
Co1 N2 2.179(2) . ?
Co1 N3 2.211(2) . ?
Co1 N4 2.216(2) . ?
O1 C1 1.281(3) . ?
O2 C2 1.275(3) . ?
N1 C13 1.478(4) . ?
N1 C19 1.475(4) . ?
N1 C25 1.476(3) . ?
N2 C8 1.346(4) . ?
N2 C12 1.352(4) . ?
N3 C14 1.349(3) . ?
N3 C18 1.347(4) . ?
N4 C20 1.343(4) . ?
N4 C24 1.355(4) . ?
C1 C2 1.479(3) . ?
C1 C7 1.406(4) . ?
C2 C3 1.405(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C26 1.493(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 C13 1.508(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.395(4) . ?
C14 C27 1.495(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 C19 1.516(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.398(4) . ?
C20 C28 1.497(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(4) . ?
C24 C25 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
P1 F1 1.6001(19) . ?
P1 F2 1.6001(18) . ?
P1 F3 1.599(2) . ?
P1 F4 1.605(2) . ?
P1 F5 1.5956(19) . ?
P1 F6 1.5979(18) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.495(13) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B C7B 1.510(15) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3C 0.9500 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.3900 . ?
C5C H5C 0.9500 . ?
C5C C6C 1.3900 . ?
C6C C7C 1.47(4) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 78.31(7) . . ?
O1 Co1 N1 168.74(9) . . ?
O1 Co1 N2 108.57(9) . . ?
O1 Co1 N3 99.50(8) . . ?
O1 Co1 N4 103.04(8) . . ?
O2 Co1 N1 90.71(8) . . ?
O2 Co1 N2 172.89(8) . . ?
O2 Co1 N3 88.53(8) . . ?
O2 Co1 N4 92.75(8) . . ?
N1 Co1 N2 82.48(9) . . ?
N1 Co1 N3 77.45(8) . . ?
N1 Co1 N4 79.78(9) . . ?
N2 Co1 N3 91.99(9) . . ?
N2 Co1 N4 84.04(9) . . ?
N3 Co1 N4 157.21(9) . . ?
C1 O1 Co1 116.08(16) . . ?
C2 O2 Co1 113.57(15) . . ?
C13 N1 Co1 108.89(17) . . ?
C19 N1 Co1 106.30(16) . . ?
C19 N1 C13 111.3(2) . . ?
C19 N1 C25 111.6(2) . . ?
C25 N1 Co1 106.32(16) . . ?
C25 N1 C13 112.1(2) . . ?
C8 N2 Co1 130.10(19) . . ?
C8 N2 C12 118.6(2) . . ?
C12 N2 Co1 109.99(19) . . ?
C14 N3 Co1 130.1(2) . . ?
C18 N3 Co1 111.31(18) . . ?
C18 N3 C14 118.4(3) . . ?
C20 N4 Co1 129.5(2) . . ?
C20 N4 C24 118.4(2) . . ?
C24 N4 Co1 110.58(18) . . ?
O1 C1 C2 115.9(2) . . ?
O1 C1 C7 118.1(2) . . ?
C7 C1 C2 126.0(2) . . ?
O2 C2 C1 115.3(2) . . ?
O2 C2 C3 119.6(2) . . ?
C3 C2 C1 125.1(2) . . ?
C2 C3 H3 114.3 . . ?
C4 C3 C2 131.4(3) . . ?
C4 C3 H3 114.3 . . ?
C3 C4 H4 115.2 . . ?
C3 C4 C5 129.7(3) . . ?
C5 C4 H4 115.2 . . ?
C4 C5 H5 116.5 . . ?
C6 C5 C4 126.9(3) . . ?
C6 C5 H5 116.5 . . ?
C5 C6 H6 115.1 . . ?
C5 C6 C7 129.7(3) . . ?
C7 C6 H6 115.1 . . ?
C1 C7 H7 114.5 . . ?
C6 C7 C1 131.1(3) . . ?
C6 C7 H7 114.5 . . ?
N2 C8 C9 120.9(3) . . ?
N2 C8 C26 119.5(3) . . ?
C9 C8 C26 119.7(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.3(3) . . ?
N2 C12 C13 118.4(2) . . ?
C11 C12 C13 119.1(3) . . ?
N1 C13 C12 114.5(2) . . ?
N1 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 C15 121.1(3) . . ?
N3 C14 C27 118.3(3) . . ?
C15 C14 C27 120.6(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
N3 C18 C17 123.0(3) . . ?
N3 C18 C19 116.3(3) . . ?
C17 C18 C19 120.6(3) . . ?
N1 C19 C18 110.6(2) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 C21 120.9(3) . . ?
N4 C20 C28 118.4(3) . . ?
C21 C20 C28 120.7(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
N4 C24 C23 123.2(3) . . ?
N4 C24 C25 115.2(2) . . ?
C23 C24 C25 121.6(3) . . ?
N1 C25 C24 111.1(2) . . ?
N1 C25 H25A 109.4 . . ?
N1 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C8 C26 H26A 109.5 . . ?
C8 C26 H26B 109.5 . . ?
C8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F4 90.03(12) . . ?
F2 P1 F1 89.32(11) . . ?
F2 P1 F4 89.56(11) . . ?
F3 P1 F1 90.50(12) . . ?
F3 P1 F2 90.44(12) . . ?
F3 P1 F4 179.48(12) . . ?
F5 P1 F1 90.06(11) . . ?
F5 P1 F2 179.18(12) . . ?
F5 P1 F3 90.10(12) . . ?
F5 P1 F4 89.90(12) . . ?
F5 P1 F6 89.91(10) . . ?
F6 P1 F1 179.75(14) . . ?
F6 P1 F2 90.70(11) . . ?
F6 P1 F3 89.75(10) . . ?
F6 P1 F4 89.72(11) . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 119.8(8) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C7A 120.1(8) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2B C1B H1B 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C7B 119.6(8) . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C7B 120.2(8) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C2C C1C H1C 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C6C C1C H1C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C1C C6C C7C 120(2) . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C7C 120(2) . . ?
C6C C7C H7CA 109.5 . . ?
C6C C7C H7CB 109.5 . . ?
C6C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -5.4(3) . . . . ?
Co1 O1 C1 C7 174.73(19) . . . . ?
Co1 O2 C2 C1 7.8(3) . . . . ?
Co1 O2 C2 C3 -171.21(18) . . . . ?
Co1 N1 C13 C12 -21.5(3) . . . . ?
Co1 N1 C19 C18 -44.8(3) . . . . ?
Co1 N1 C25 C24 43.9(2) . . . . ?
Co1 N2 C8 C9 -164.8(2) . . . . ?
Co1 N2 C8 C26 16.7(4) . . . . ?
Co1 N2 C12 C11 166.0(3) . . . . ?
Co1 N2 C12 C13 -19.4(3) . . . . ?
Co1 N3 C14 C15 172.0(2) . . . . ?
Co1 N3 C14 C27 -8.5(4) . . . . ?
Co1 N3 C18 C17 -175.5(2) . . . . ?
Co1 N3 C18 C19 2.7(3) . . . . ?
Co1 N4 C20 C21 162.4(2) . . . . ?
Co1 N4 C20 C28 -18.2(4) . . . . ?
Co1 N4 C24 C23 -165.4(2) . . . . ?
Co1 N4 C24 C25 17.5(3) . . . . ?
O1 Co1 O2 C2 -8.13(17) . . . . ?
O1 Co1 N1 C13 -160.0(4) . . . . ?
O1 Co1 N1 C19 -40.0(5) . . . . ?
O1 Co1 N1 C25 79.0(5) . . . . ?
O1 Co1 N2 C8 -10.5(3) . . . . ?
O1 Co1 N2 C12 -176.97(17) . . . . ?
O1 Co1 N3 C14 -28.1(2) . . . . ?
O1 Co1 N3 C18 147.23(18) . . . . ?
O1 Co1 N4 C20 31.3(2) . . . . ?
O1 Co1 N4 C24 -163.33(18) . . . . ?
O1 C1 C2 O2 -1.9(3) . . . . ?
O1 C1 C2 C3 177.0(2) . . . . ?
O1 C1 C7 C6 -177.1(3) . . . . ?
O2 Co1 O1 C1 7.16(18) . . . . ?
O2 Co1 N1 C13 -172.98(18) . . . . ?
O2 Co1 N1 C19 -52.99(17) . . . . ?
O2 Co1 N1 C25 66.08(18) . . . . ?
O2 Co1 N3 C14 -106.0(2) . . . . ?
O2 Co1 N3 C18 69.34(19) . . . . ?
O2 Co1 N4 C20 109.9(2) . . . . ?
O2 Co1 N4 C24 -84.70(18) . . . . ?
O2 C2 C3 C4 178.6(3) . . . . ?
N1 Co1 O1 C1 -6.1(6) . . . . ?
N1 Co1 O2 C2 169.31(17) . . . . ?
N1 Co1 N2 C8 171.7(3) . . . . ?
N1 Co1 N2 C12 5.26(18) . . . . ?
N1 Co1 N3 C14 163.0(3) . . . . ?
N1 Co1 N3 C18 -21.72(19) . . . . ?
N1 Co1 N4 C20 -159.8(2) . . . . ?
N1 Co1 N4 C24 5.53(18) . . . . ?
N2 Co1 O1 C1 -174.69(18) . . . . ?
N2 Co1 N1 C13 9.09(18) . . . . ?
N2 Co1 N1 C19 129.09(18) . . . . ?
N2 Co1 N1 C25 -111.84(18) . . . . ?
N2 Co1 N3 C14 81.1(2) . . . . ?
N2 Co1 N3 C18 -103.57(19) . . . . ?
N2 Co1 N4 C20 -76.4(2) . . . . ?
N2 Co1 N4 C24 88.94(19) . . . . ?
N2 C8 C9 C10 1.7(5) . . . . ?
N2 C12 C13 N1 28.8(4) . . . . ?
N3 Co1 O1 C1 -79.33(19) . . . . ?
N3 Co1 O2 C2 91.89(17) . . . . ?
N3 Co1 N1 C13 -84.65(18) . . . . ?
N3 Co1 N1 C19 35.35(17) . . . . ?
N3 Co1 N1 C25 154.41(19) . . . . ?
N3 Co1 N2 C8 -111.3(3) . . . . ?
N3 Co1 N2 C12 82.32(19) . . . . ?
N3 Co1 N4 C20 -157.3(2) . . . . ?
N3 Co1 N4 C24 8.0(3) . . . . ?
N3 C14 C15 C16 2.8(4) . . . . ?
N3 C18 C19 N1 28.5(4) . . . . ?
N4 Co1 O1 C1 97.29(19) . . . . ?
N4 Co1 O2 C2 -110.88(17) . . . . ?
N4 Co1 N1 C13 94.35(18) . . . . ?
N4 Co1 N1 C19 -145.65(18) . . . . ?
N4 Co1 N1 C25 -26.58(17) . . . . ?
N4 Co1 N2 C8 91.3(3) . . . . ?
N4 Co1 N2 C12 -75.18(18) . . . . ?
N4 Co1 N3 C14 160.4(2) . . . . ?
N4 Co1 N3 C18 -24.2(3) . . . . ?
N4 C20 C21 C22 0.6(5) . . . . ?
N4 C24 C25 N1 -42.5(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C7 C6 3.0(5) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 C6 C7 C1 0.1(6) . . . . ?
C7 C1 C2 O2 178.0(2) . . . . ?
C7 C1 C2 C3 -3.1(4) . . . . ?
C8 N2 C12 C11 -2.2(4) . . . . ?
C8 N2 C12 C13 172.4(3) . . . . ?
C8 C9 C10 C11 -2.6(6) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 N2 1.3(5) . . . . ?
C10 C11 C12 C13 -173.3(3) . . . . ?
C11 C12 C13 N1 -156.4(3) . . . . ?
C12 N2 C8 C9 0.7(4) . . . . ?
C12 N2 C8 C26 -177.9(3) . . . . ?
C13 N1 C19 C18 73.6(3) . . . . ?
C13 N1 C25 C24 -75.0(3) . . . . ?
C14 N3 C18 C17 0.5(4) . . . . ?
C14 N3 C18 C19 178.6(3) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 -2.4(5) . . . . ?
C16 C17 C18 N3 2.3(5) . . . . ?
C16 C17 C18 C19 -175.8(3) . . . . ?
C17 C18 C19 N1 -153.3(3) . . . . ?
C18 N3 C14 C15 -3.0(4) . . . . ?
C18 N3 C14 C27 176.4(2) . . . . ?
C19 N1 C13 C12 -138.3(2) . . . . ?
C19 N1 C25 C24 159.4(2) . . . . ?
C20 N4 C24 C23 1.8(4) . . . . ?
C20 N4 C24 C25 -175.3(2) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 N4 0.0(5) . . . . ?
C22 C23 C24 C25 176.8(3) . . . . ?
C23 C24 C25 N1 140.4(3) . . . . ?
C24 N4 C20 C21 -2.0(4) . . . . ?
C24 N4 C20 C28 177.4(3) . . . . ?
C25 N1 C13 C12 95.9(3) . . . . ?
C25 N1 C19 C18 -160.3(2) . . . . ?
C26 C8 C9 C10 -179.7(3) . . . . ?
C27 C14 C15 C16 -176.6(3) . . . . ?
C28 C20 C21 C22 -178.9(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C6A C7A -177.7(9) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C7A 177.7(9) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C6B C7B 175.0(8) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C7B -175.0(8) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C2C C1C C6C C7C 178(3) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C4C C5C C6C C7C -178(3) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_vrf_PLAT003_2pf6-iv             
;
PROBLEM: Number of Uiso or Uij Restrained non-H Atoms ... 21 Report
RESPONSE: The atoms of the components of the disordered toluene atoms were
restrained to have similar values
;
_vrf_PLAT033_2pf6-iv             
;
PROBLEM: Flack x Value Deviates > 3.0 * sigma from Zero . 0.007 Note
RESPONSE: Probably due to disorder of toluene
;
_vrf_PLAT090_2pf6-iv             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.56 Note  
RESPONSE:   All H atoms were riding on the parent carbon atom.  
The disorder of the toluene would lower the data/parameter ratio.
;
_vrf_PLAT178_2pf6-iv             
;
PROBLEM: The CIF-Embedded .res File Contains SIMU Records       7 Report
RESPONSE: See PLAT003_ALERT_2_G
;
_vrf_PLAT244_2pf6-iv             
;
PROBLEM: Low 'Solvent' Ueq as Compared to Neighbors of       P1 Check 
RESPONSE: Due to higher thermal motion of the fluorine atoms of the PF6
compared to the P atom
;
_vrf_PLAT304_2pf6-iv             
;
PROBLEM: Non-Integer Number of Atoms in ...... Resd 5 2.30 Check
RESPONSE: The toluene atom was disordered over 3 components
;
_vrf_PLAT720_2pf6-iv             
;
PROBLEM: Number of Unusual/Non-Standard Labels .......... 9 Note
RESPONSE: Noted
;
_vrf_PLAT790_2pf6-iv             
;
PROBLEM: Centre of Gravity not Within Unit Cell: Resd. # 5 Note C7 H8
RESPONSE: Noted
;
_vrf_PLAT794_2pf6-iv             
;
PROBLEM: Tentative Bond Valency for Co1 (II) . 1.72 Info
RESPONSE: Noted
;
_vrf_PLAT860_2pf6-iv             
;
PROBLEM: Number of Least-Squares Restraints ............. 86 Note
RESPONSE: See PLAT003_ALERT_2_G, PLAT302_ALERT_4_G, PLAT178_ALERT_4_G
;
_vrf_PLAT912_2pf6-iv             
;
PROBLEM: Missing # of FCF Reflections Above STh/L= 0.600 46 Note
RESPONSE: The detector is unable to measure all reflections above 72 deg.
;
_vrf_PLAT978_2pf6-iv             
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 8 Info
RESPONSE: Noted
;

####################################################################### 
# 
# 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_3pf6
_audit_block_doi                 10.5517/ccdc.csd.cc21n833
_database_code_depnum_ccdc_archive 'CCDC 1896304'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9SC00914K 2019
loop_
_audit_author_name
_audit_author_address
'Robert Gable'
;The University of Melbourne
Australia
;
_audit_update_record             
;
2019-02-09 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'(3,5-di-tert-butyl-catecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H44 Co N4 O2, F6 P, C7 H8'
_chemical_formula_sum            'C42 H52 Co F6 N4 O2 P'
_chemical_properties_physical    paramagnetic
_chemical_formula_weight         848.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
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'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_diffrn_ambient_temperature      99.99(13)
_chemical_oxdiff_formula         C42H52N4O2Co1P1F6
_chemical_oxdiff_usercomment     
'Co-Me3tpa-dbsq-PF6-tol, dark green plate, recryst from toluene'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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.
;

_cell_length_a                   11.57434(4)
_cell_length_b                   31.75314(10)
_cell_length_c                   22.05467(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.1148(3)
_cell_angle_gamma                90
_cell_volume                     8084.67(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    175384
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      77.8210
_cell_measurement_theta_min      2.7780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.292
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 2 -12 0.2169
0 -20 -2 0.0538
-6 0 -9 0.2163
0 1 -14 0.1604
7 1 0 0.1448
-1 -1 14 0.1672
-7 -1 -1 0.1860
0 21 1 0.0603
0 -20 -2 0.0383

_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.5527 1.7524 -11.9175 0.0117 0.0001 0.9999
0.2331 -20.2935 -2.4960 0.9951 0.0787 0.0601
-5.6279 -0.3637 -8.6840 0.0258 0.9974 0.0679
0.0084 1.2739 -14.2524 0.0160 0.6062 0.7951
7.4648 1.4911 0.2174 -0.0214 -0.8415 0.5399
-0.8781 -1.4511 14.2655 -0.0136 -0.5098 -0.8602
-7.4063 -1.3935 -1.1791 0.0223 0.8759 -0.4820
0.4226 20.5454 0.7762 -0.9934 -0.0785 0.0841
-0.1065 -20.4768 -1.6118 0.9968 0.0789 -0.0145

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            324842
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.115
_diffrn_reflns_theta_min         2.783
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  54.00   0.50    0.32    --   48.30  77.00 -30.00   54
  2  ω     27.00  53.00   0.50    0.32    --   48.30  77.00 -90.00   52
  3  ω     38.00  72.00   0.50    0.32    --   48.30  38.00-150.00   68
  4  ω     27.00  55.00   0.50    0.32    --   48.30  77.00-120.00   56
  5  ω     46.00 123.00   0.50    0.32    --   48.30  19.00 -60.00  154
  6  ω     82.00 118.00   0.50    0.32    --   48.30  19.00  30.00   72
  7  ω     60.00  87.00   0.50    0.32    --   48.30  77.00  90.00   54
  8  ω     47.00  80.00   0.50    0.32    --   48.30  19.00  30.00   66
  9  ω     38.00  97.00   0.50    0.32    --   48.30  38.00  60.00  118
 10  ω     94.00 178.00   0.50    1.26    --  107.75 122.00  40.00  168
 11  ω    145.00 177.00   0.50    1.26    --  107.75  64.00  61.23   64
 12  ω    142.00 178.00   0.50    1.26    --  107.75  77.00 -19.95   72
 13  ω    135.00 178.00   0.50    1.26    --  107.75  77.00  90.00   86
 14  ω    125.00 171.00   0.50    1.26    --  107.75  77.00  30.00   92
 15  ω    129.00 178.00   0.50    1.26    --  107.75  77.00   0.00   98
 16  ω    127.00 172.00   0.50    1.26    --  107.75  30.00   0.00   90
 17  ω     91.00 116.00   0.50    1.26    --  107.75  64.00  61.23   50
 18  ω     86.00 117.00   0.50    1.26    --  107.75  77.00 120.00   62
 19  ω    118.00 177.00   0.50    1.26    --  107.75  78.00 144.75  118
 20  ω     94.00 178.00   0.50    1.26    --  107.75  61.00 120.00  168
 21  ω     88.00 147.00   0.50    1.26    --  107.75  77.00  60.00  118
 22  ω     93.00 154.00   0.50    1.26    --  107.75  61.00  30.00  122
 23  ω     86.00 178.00   0.50    1.26    --  107.75  77.00 -60.00  184
 24  ω    142.00 168.00   0.50    1.26    --  107.75  79.00-159.30   52
 25  ω    108.00 134.00   0.50    1.26    --  107.75 150.00-157.00   52
 26  ω     86.00 124.00   0.50    1.26    --  107.75  79.00-159.30   76
 27  ω     93.00 175.00   0.50    1.26    --  107.75  61.00-180.00  164
 28  ω     94.00 159.00   0.50    1.26    --  107.75  61.00 -90.00  130
 29  ω     89.00 168.00   0.50    1.26    --  107.75  72.00-137.56  158
 30  ω    101.00 176.00   0.50    1.26    --  107.75  61.00-120.00  150
 31  ω     87.00 130.00   0.50    1.26    --  107.75  77.00 -19.95   86
 32  ω     86.00 172.00   0.50    1.26    --  107.75  77.00 -30.00  172
 33  ω     91.00 173.00   0.50    1.26    --  107.75  68.00  77.27  164
 34  ω     93.00 144.00   0.50    1.26    --  107.75  61.00 150.00  102
 35  ω     87.00 114.00   0.50    1.26    --  107.75  78.00 144.75   54
 36  ω     86.00 132.00   0.50    1.26    --  107.75  77.00 150.00   92
 37  ω     86.00 122.00   0.50    1.26    --  107.75  77.00  90.00   72
 38  ω     86.00 120.00   0.50    1.26    --  107.75  77.00  30.00   68
 39  ω     84.00 155.00   0.50    1.26    --  107.75  81.00 -52.99  142
 40  ω     86.00 176.00   0.50    1.26    --  107.75  77.00 -90.00  180
 41  ω     86.00 125.00   0.50    1.26    --  107.75  77.00   0.00   78
 42  ω     75.00 121.00   0.50    0.32    --   48.30 150.00-157.00   92
 43  ω     86.00 178.00   0.50    1.26    --  107.75  77.00-175.98  184
 44  ω    104.00 130.00   0.50    1.26    --  107.75 -77.00 -30.00   52
 45  ω     69.00 101.00   0.50    1.26    --  107.75-122.00 -40.00   64
 46  ω     47.00 116.00   0.50    1.26    --  107.75-125.00 -90.00  138
 47  ω     47.00  73.00   0.50    1.26    --  107.75 -61.00-180.00   52
 48  ω     37.00  62.00   0.50    1.26    --  107.75 -45.00-150.00   50
 49  ω     41.00 107.00   0.50    1.26    --  107.75 -94.00-180.00  132
 50  ω     40.00 107.00   0.50    1.26    --  107.75 -94.00 -60.00  134
 51  ω     51.00 127.00   0.50    1.26    --  107.75-138.00 -29.99  152
 52  ω     68.00 116.00   0.50    1.26    --  107.75-125.00  60.00   96
 53  ω     49.00 127.00   0.50    1.26    --  107.75-138.00 163.57  156
 54  ω     45.00 110.00   0.50    0.32    --   48.30-150.00 157.00  130
 55  ω     45.00 134.00   0.50    1.26    --  107.75-150.00 157.00  178
 56  ω     40.00  92.00   0.50    1.26    --  107.75 -94.00 -30.00  104
 57  ω     37.00  78.00   0.50    1.26    --  107.75 -94.00  60.00   82
 58  ω     36.00 106.00   0.50    1.26    --  107.75 -94.00 120.00  140
 59  ω     40.00 115.00   0.50    1.26    --  107.75-125.00 120.00  150
 60  ω     37.00  66.00   0.50    1.26    --  107.75 -77.00 -30.00   58
 61  ω     37.00 107.00   0.50    1.26    --  107.75 -94.00   0.00  140
 62  ω     29.00  93.00   0.50    0.32    --   48.30-122.00 -40.00  128
 63  ω     37.00 105.00   0.50    1.26    --  107.75 -94.00 150.00  136
 64  ω     27.00  54.00   0.50    0.32    --   48.30  77.00 150.00   54
 65  ω     27.00  55.00   0.50    0.32    --   48.30  77.00  90.00   56
 66  ω     27.00  69.00   0.50    0.32    --   48.30  77.00 120.00   84
 67  ω     27.00  53.00   0.50    0.32    --   48.30  77.00  60.00   52
 68  ω     27.00  53.00   0.50    0.32    --   48.30  77.00   0.00   52
 69  ω     27.00  57.00   0.50    0.32    --   48.30  77.00  30.00   60
 70  ω    -53.00 -27.00   0.50    0.32    --  -48.30 -77.00-180.00   52
 71  ω    -66.00 -28.00   0.50    0.32    --  -48.30 -77.00-120.00   76
 72  ω    -60.00 -34.00   0.50    0.32    --  -48.30 -57.00-180.00   52
 73  ω    -73.00 -27.00   0.50    0.32    --  -48.30 -77.00 -90.00   92
 74  ω    -69.00 -36.00   0.50    0.32    --  -48.30 -58.00 -15.66   66
 75  ω    -85.00 -34.00   0.50    0.32    --  -48.30 -57.00 -60.00  102
 76  ω    -88.00 -62.00   0.50    1.26    --  -86.25 -83.00-158.72   52
 77  ω    -88.00 -62.00   0.50    1.26    --  -86.25 -83.00 -97.28   52
 78  ω    -91.00 -66.00   0.50    1.26    --  -86.25 -73.00 -59.66   50
 79  ω    -93.00 -64.00   0.50    1.26    --  -86.25 -77.00 -30.00   58
 80  ω    -90.00 -64.00   0.50    1.26    --  -86.25 -77.00 -90.00   52
 81  ω    -88.00 -62.00   0.50    1.26    --  -86.25 -83.00 -70.54   52
 82  ω    -87.00 -62.00   0.50    1.26    --  -86.25 -83.00-112.06   50
 83  ω    -91.00 -65.00   0.50    1.26    --  -86.25 -76.00-156.81   52
 84  ω    -87.00 -62.00   0.50    1.26    --  -86.25 -83.00-128.64   50
 85  ω    -99.00 -39.00   0.50    0.32    --  -48.30 -38.00-150.00  120
 86  ω    -89.00 -64.00   0.50    1.26    --  -86.25 -77.00 -60.00   50
 87  ω    -87.00 -62.00   0.50    1.26    --  -86.25 -82.00  -3.05   50
 88  ω    -90.00 -64.00   0.50    1.26    --  -86.25 -77.00  60.00   52
 89  ω    -90.00 -64.00   0.50    1.26    --  -86.25 -77.00  90.00   52
 90  ω    -90.00 -64.00   0.50    1.26    --  -86.25 -83.00  89.08   52
 91  ω    -88.00 -63.00   0.50    1.26    --  -86.25 -81.00 113.97   50
 92  ω    -90.00 -64.00   0.50    1.26    --  -86.25 -77.00 150.00   52
 93  ω    -92.00 -66.00   0.50    1.26    --  -86.25 -72.00 119.21   52
 94  ω    -87.00 -62.00   0.50    1.26    --  -86.25 -83.00 169.80   50
 95  ω    -91.00 -65.00   0.50    1.26    --  -86.25 -75.00 137.34   52
 96  ω    -53.00 -28.00   0.50    0.32    --  -48.30 -77.00 150.00   50
 97  ω    -63.00 -34.00   0.50    0.32    --  -48.30 -57.00 120.00   58
 98  ω    -89.00 -63.00   0.50    1.26    --  -86.25 -80.00  49.31   52
 99  ω    -88.00 -62.00   0.50    1.26    --  -86.25 -83.00  25.89   52
100  ω    -93.00 -67.00   0.50    1.26    --  -86.25 -71.00  63.20   52
101  ω    -98.00 -64.00   0.50    1.26    --  -86.25 -77.00  30.00   68
102  ω    -97.00 -64.00   0.50    1.26    --  -86.25 -78.00   8.67   66
103  ω   -119.00 -72.00   0.50    0.32    --  -48.30-122.00 -40.00   94
104  ω    -89.00  -8.00   0.50    0.32    --  -48.30 122.00  40.00  162
105  ω    -89.00 -14.00   0.50    1.26    --  -86.25 122.00  40.00  150
106  ω   -108.00 -23.00   0.50    0.32    --  -48.30 150.00-157.00  170
107  ω   -108.00 -23.00   0.50    1.26    --  -86.25 150.00-157.00  170
108  ω   -121.00 -38.00   0.50    0.32    --  -48.30 -24.00  92.07  166
109  ω   -119.00 -35.00   0.50    0.32    --  -48.30 -57.00  60.00  168
110  ω   -119.00 -53.00   0.50    0.32    --  -48.30-150.00 157.00  132
111  ω   -158.00 -72.00   0.50    1.26    --  -86.25-122.00 -40.00  172
112  ω   -126.00 -66.00   0.50    1.26    --  -86.25 -74.00-147.73  120
113  ω   -107.00 -62.00   0.50    1.26    --  -86.25 -83.00-177.05   90
114  ω   -114.00 -88.00   0.50    0.32    --  -48.30 -77.00-180.00   52
115  ω   -149.00-123.00   0.50    1.26    --  -86.25 -77.00 -30.00   52
116  ω   -154.00 -53.00   0.50    1.26    --  -86.25-150.00 157.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069339000
_diffrn_orient_matrix_UB_12      -0.0482866000
_diffrn_orient_matrix_UB_13      -0.0054370000
_diffrn_orient_matrix_UB_21      -0.1115002000
_diffrn_orient_matrix_UB_22      0.0000814000
_diffrn_orient_matrix_UB_23      -0.0425935000
_diffrn_orient_matrix_UB_31      0.0730013000
_diffrn_orient_matrix_UB_32      0.0046845000
_diffrn_orient_matrix_UB_33      -0.0553273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16488
_reflns_number_total             17195
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         17195
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+6.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          
;
One of the PF6- anions was found to be disordered over two orientations. The
two components were restrained to ideal geometry and the P and F atoms were 
constrained to have the same anisotropic displacement parameters. The final
occupancy factors of the PF6- anion were 0.882(2):0.118(2).
The tert-butyl group was disordered over two orientations, the C atoms were
restrained to have similar isotropic displacement parameters. The final 
occupancy factors were 0.861(4):0.139(4).
;
_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. Restrained distances
 P2A-F7A = P2A-F8A = P2A-F9A = P2A-F10A = P2A-F11A = P2A-F12A
 1.5823 with sigma of 0.001
 P2B-F7B = P2B-F8B = P2B-F9B = P2B-F10B = P2B-F11B = P2B-F12B
 1.5823 with sigma of 0.001
 F7A-F8A = F7A-F9A = F7A-F10A = F7A-F11A
 2.237372 with sigma of 0.001
 F7B-F8B = F7B-F9B = F7B-F10B = F7B-F11B
 2.237372 with sigma of 0.001
 F12A-F8A = F12A-F9A = F12A-F10A = F12A-F11A
 2.237372 with sigma of 0.001
 F12B-F8B = F12B-F9B = F12B-F10B = F12B-F11B
 2.237372 with sigma of 0.001
 F8A-F9A = F9A-F11A = F11A-F10A = F10A-F8A
 2.237372 with sigma of 0.001
 F8B-F9B = F9B-F11B = F11B-F10B = F10B-F8B
 2.237372 with sigma of 0.001
3. Restrained planarity
 F8B, F9B, F10B, F11B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12B \\sim C12C \\sim C13B \\sim C13C \\sim C14B \\sim C14C: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F11A) \\sim Ueq, Uanis(F11B) \\sim Ueq: with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(F7A) = Uanis(F7B)
Uanis(F8A) = Uanis(F8B)
Uanis(F9A) = Uanis(F9B)
Uanis(F10A) = Uanis(F10B)
Uanis(F11A) = Uanis(F11B)
Uanis(F12A) = Uanis(F12B)
Uanis(P2A) = Uanis(P2B)
5. Others
 Sof(C12C)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13C)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14C)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13B)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 1(DFIX)=1(DFIX)=FVAR(3)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.414*FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C20A(H20C,H20D), C26A(H26C,H26D), C32A(H32C,H32D), C20B(H20A,H20B), C26B(H26A,
 H26B), C32B(H32A,H32B)
6.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C6A(H6A), C16A(H16A), C17A(H17A), C18A(H18A), C22A(H22A),
 C23A(H23A), C24A(H24A), C28A(H28A), C29A(H29A), C30A(H30A), C4B(H4B), C6B(H6B),
  C16B(H16B), C17B(H17B), C18B(H18B), C22B(H22B), C23B(H23B), C24B(H24B),
 C28B(H28B), C29B(H29B), C30B(H30B), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
 C5S(H5S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S)
6.c Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C12A(H12G,
 H12H,H12I), C13A(H13G,H13H,H13I), C14A(H14G,H14H,H14I), C33A(H33D,H33E,H33F),
 C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,
 H9BC), C10B(H10A,H10B,H10C), C12B(H12A,H12B,H12C), C12C(H12D,H12E,H12F),
 C13B(H13A,H13B,H13C), C13C(H13D,H13E,H13F), C14B(H14A,H14B,H14C), C14C(H14D,
 H14E,H14F), C33B(H33A,H33B,H33C), C34B(H34A,H34B,H34C), C35B(H35A,H35B,H35C),
 C7S(H7SA,H7SB,H7SC), C14S(H14J,H14K,H14L)
;
_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 0.47785(2) 0.87258(2) 0.54515(2) 0.01537(7) Uani 1 1 d . . . . .
O1A O 0.40303(11) 0.87537(4) 0.45929(5) 0.0186(2) Uani 1 1 d . . . . .
O2A O 0.31353(10) 0.89397(4) 0.56145(5) 0.0186(2) Uani 1 1 d . . . . .
N1A N 0.52087(13) 0.87240(5) 0.64013(7) 0.0185(3) Uani 1 1 d . . . . .
N2A N 0.64954(13) 0.84743(5) 0.54127(7) 0.0199(3) Uani 1 1 d . . . . .
N3A N 0.55568(13) 0.93649(5) 0.56182(7) 0.0208(3) Uani 1 1 d . . . . .
N4A N 0.43176(12) 0.80558(5) 0.57172(7) 0.0175(3) Uani 1 1 d . . . . .
C1A C 0.29484(14) 0.88506(5) 0.45640(7) 0.0151(3) Uani 1 1 d . . . . .
C2A C 0.24472(14) 0.89604(5) 0.51336(7) 0.0155(3) Uani 1 1 d . . . . .
C3A C 0.12472(15) 0.90838(5) 0.51218(8) 0.0184(3) Uani 1 1 d . . . . .
C4A C 0.06276(15) 0.90795(6) 0.45679(8) 0.0196(3) Uani 1 1 d . . . . .
H4A H -0.0151 0.9154 0.4556 0.024 Uiso 1 1 calc R . . . .
C5A C 0.10956(15) 0.89678(5) 0.40066(8) 0.0163(3) Uani 1 1 d . . . . .
C6A C 0.22414(15) 0.88557(5) 0.40118(7) 0.0156(3) Uani 1 1 d . . . . .
H6A H 0.2557 0.8782 0.3650 0.019 Uiso 1 1 calc R . . . .
C7A C 0.07225(16) 0.92166(6) 0.57104(8) 0.0234(4) Uani 1 1 d . . . . .
C8A C -0.05613(19) 0.93371(8) 0.56015(10) 0.0364(5) Uani 1 1 d . . . . .
H8AA H -0.0636 0.9570 0.5324 0.055 Uiso 1 1 calc GR . . . .
H8AB H -0.0860 0.9415 0.5980 0.055 Uiso 1 1 calc GR . . . .
H8AC H -0.0990 0.9101 0.5432 0.055 Uiso 1 1 calc GR . . . .
C9A C 0.1390(2) 0.96012(6) 0.59801(9) 0.0307(4) Uani 1 1 d . . . . .
H9AA H 0.2194 0.9531 0.6053 0.046 Uiso 1 1 calc GR . . . .
H9AB H 0.1080 0.9680 0.6356 0.046 Uiso 1 1 calc GR . . . .
H9AC H 0.1310 0.9832 0.5699 0.046 Uiso 1 1 calc GR . . . .
C10A C 0.08084(17) 0.88493(7) 0.61645(9) 0.0259(4) Uani 1 1 d . . . . .
H10D H 0.0374 0.8614 0.5997 0.039 Uiso 1 1 calc GR . . . .
H10E H 0.0500 0.8935 0.6538 0.039 Uiso 1 1 calc GR . . . .
H10F H 0.1605 0.8770 0.6242 0.039 Uiso 1 1 calc GR . . . .
C11A C 0.02876(15) 0.89780(6) 0.34269(8) 0.0209(4) Uani 1 1 d . . . . .
C12A C 0.09415(17) 0.88991(7) 0.28594(8) 0.0274(4) Uani 1 1 d . . . . .
H12G H 0.1545 0.9105 0.2838 0.041 Uiso 1 1 calc GR . . . .
H12H H 0.0415 0.8921 0.2504 0.041 Uiso 1 1 calc GR . . . .
H12I H 0.1276 0.8622 0.2880 0.041 Uiso 1 1 calc GR . . . .
C13A C -0.0296(2) 0.94109(8) 0.33571(10) 0.0400(6) Uani 1 1 d . . . . .
H13G H -0.0761 0.9459 0.3694 0.060 Uiso 1 1 calc GR . . . .
H13H H -0.0779 0.9418 0.2985 0.060 Uiso 1 1 calc GR . . . .
H13I H 0.0286 0.9626 0.3349 0.060 Uiso 1 1 calc GR . . . .
C14A C -0.0631(2) 0.86344(9) 0.34657(11) 0.0395(5) Uani 1 1 d . . . . .
H14G H -0.0263 0.8363 0.3480 0.059 Uiso 1 1 calc GR . . . .
H14H H -0.1171 0.8650 0.3115 0.059 Uiso 1 1 calc GR . . . .
H14I H -0.1034 0.8674 0.3827 0.059 Uiso 1 1 calc GR . . . .
C15A C 0.70377(16) 0.83274(6) 0.49314(9) 0.0237(4) Uani 1 1 d . . . . .
C16A C 0.80797(17) 0.81096(7) 0.50186(11) 0.0324(5) Uani 1 1 d . . . . .
H16A H 0.8455 0.8014 0.4686 0.039 Uiso 1 1 calc R . . . .
C17A C 0.85520(19) 0.80361(8) 0.55993(12) 0.0384(5) Uani 1 1 d . . . . .
H17A H 0.9239 0.7885 0.5661 0.046 Uiso 1 1 calc R . . . .
C18A C 0.80033(17) 0.81872(7) 0.60901(10) 0.0309(4) Uani 1 1 d . . . . .
H18A H 0.8314 0.8141 0.6485 0.037 Uiso 1 1 calc R . . . .
C19A C 0.69844(15) 0.84081(6) 0.59812(9) 0.0219(4) Uani 1 1 d . . . . .
C20A C 0.64401(16) 0.86038(6) 0.65174(9) 0.0238(4) Uani 1 1 d . . . . .
H20C H 0.6503 0.8406 0.6853 0.029 Uiso 1 1 calc R . . . .
H20D H 0.6880 0.8853 0.6643 0.029 Uiso 1 1 calc R . . . .
C21A C 0.60849(17) 0.96248(6) 0.52405(10) 0.0270(4) Uani 1 1 d . . . . .
C22A C 0.6647(2) 0.99906(7) 0.54605(12) 0.0367(5) Uani 1 1 d . . . . .
H22A H 0.6998 1.0169 0.5195 0.044 Uiso 1 1 calc R . . . .
C23A C 0.6679(2) 1.00852(7) 0.60697(12) 0.0416(6) Uani 1 1 d . . . . .
H23A H 0.7057 1.0326 0.6219 0.050 Uiso 1 1 calc R . . . .
C24A C 0.6144(2) 0.98190(6) 0.64594(11) 0.0343(5) Uani 1 1 d . . . . .
H24A H 0.6155 0.9877 0.6873 0.041 Uiso 1 1 calc R . . . .
C25A C 0.55871(17) 0.94626(6) 0.62151(9) 0.0235(4) Uani 1 1 d . . . . .
C26A C 0.50009(17) 0.91585(6) 0.66144(8) 0.0227(4) Uani 1 1 d . . . . .
H26C H 0.5309 0.9190 0.7033 0.027 Uiso 1 1 calc R . . . .
H26D H 0.4176 0.9215 0.6596 0.027 Uiso 1 1 calc R . . . .
C27A C 0.41878(15) 0.77018(6) 0.53817(8) 0.0201(3) Uani 1 1 d . . . . .
C28A C 0.40682(16) 0.73082(6) 0.56558(9) 0.0250(4) Uani 1 1 d . . . . .
H28A H 0.3948 0.7069 0.5416 0.030 Uiso 1 1 calc R . . . .
C29A C 0.41285(17) 0.72751(6) 0.62796(10) 0.0281(4) Uani 1 1 d . . . . .
H29A H 0.4070 0.7014 0.6465 0.034 Uiso 1 1 calc R . . . .
C30A C 0.42773(17) 0.76372(6) 0.66264(9) 0.0256(4) Uani 1 1 d . . . . .
H30A H 0.4329 0.7624 0.7049 0.031 Uiso 1 1 calc R . . . .
C31A C 0.43472(15) 0.80206(6) 0.63287(8) 0.0197(3) Uani 1 1 d . . . . .
C32A C 0.44265(17) 0.84262(6) 0.66829(8) 0.0225(4) Uani 1 1 d . . . . .
H32C H 0.3662 0.8550 0.6691 0.027 Uiso 1 1 calc R . . . .
H32D H 0.4716 0.8370 0.7099 0.027 Uiso 1 1 calc R . . . .
C33A C 0.65169(18) 0.84037(7) 0.42987(9) 0.0297(4) Uani 1 1 d . . . . .
H33D H 0.5709 0.8469 0.4312 0.045 Uiso 1 1 calc GR . . . .
H33E H 0.6603 0.8156 0.4057 0.045 Uiso 1 1 calc GR . . . .
H33F H 0.6905 0.8636 0.4122 0.045 Uiso 1 1 calc GR . . . .
C34A C 0.6092(2) 0.95058(7) 0.45846(10) 0.0344(5) Uani 1 1 d . . . . .
H34D H 0.6780 0.9347 0.4522 0.052 Uiso 1 1 calc GR . . . .
H34E H 0.6078 0.9756 0.4340 0.052 Uiso 1 1 calc GR . . . .
H34F H 0.5422 0.9337 0.4471 0.052 Uiso 1 1 calc GR . . . .
C35A C 0.42117(18) 0.77314(6) 0.47063(9) 0.0261(4) Uani 1 1 d . . . . .
H35D H 0.3908 0.7999 0.4571 0.039 Uiso 1 1 calc GR . . . .
H35E H 0.3748 0.7510 0.4519 0.039 Uiso 1 1 calc GR . . . .
H35F H 0.4995 0.7704 0.4595 0.039 Uiso 1 1 calc GR . . . .
Co1B Co 0.05607(2) 0.63582(2) 0.54431(2) 0.01453(7) Uani 1 1 d . . . . .
O1B O 0.14227(10) 0.63009(4) 0.62655(5) 0.0174(2) Uani 1 1 d . . . . .
O2B O 0.21996(10) 0.61621(4) 0.51962(5) 0.0186(2) Uani 1 1 d . . . . .
N1B N -0.00246(13) 0.63913(5) 0.45133(7) 0.0189(3) Uani 1 1 d . . . . .
N2B N -0.11103(12) 0.66426(5) 0.55710(7) 0.0175(3) Uani 1 1 d . . . . .
N3B N -0.03220(13) 0.57438(5) 0.52932(7) 0.0184(3) Uani 1 1 d . . . . .
N4B N 0.10152(12) 0.70326(5) 0.51859(7) 0.0182(3) Uani 1 1 d . . . . .
C1B C 0.25086(14) 0.62137(5) 0.62502(8) 0.0154(3) Uani 1 1 d . . . . .
C2B C 0.29449(14) 0.61408(5) 0.56518(8) 0.0156(3) Uani 1 1 d . . . . .
C3B C 0.41657(15) 0.60523(5) 0.56143(8) 0.0179(3) Uani 1 1 d . . . . .
C4B C 0.48366(15) 0.60378(5) 0.61540(8) 0.0198(3) Uani 1 1 d . . . . .
H4B H 0.5624 0.5985 0.6135 0.024 Uiso 1 1 calc R . . . .
C5B C 0.44173(15) 0.60976(5) 0.67444(8) 0.0174(3) Uani 1 1 d . . . . .
C6B C 0.32623(15) 0.61875(5) 0.67813(8) 0.0163(3) Uani 1 1 d . . . . .
H6B H 0.2975 0.6231 0.7159 0.020 Uiso 1 1 calc R . . . .
C7B C 0.46602(15) 0.59663(6) 0.50003(8) 0.0208(3) Uani 1 1 d . . . . .
C8B C 0.59642(17) 0.58737(7) 0.50702(10) 0.0301(4) Uani 1 1 d . . . . .
H8BA H 0.6363 0.6109 0.5260 0.045 Uiso 1 1 calc GR . . . .
H8BB H 0.6245 0.5827 0.4677 0.045 Uiso 1 1 calc GR . . . .
H8BC H 0.6100 0.5627 0.5317 0.045 Uiso 1 1 calc GR . . . .
C9B C 0.40559(17) 0.55773(6) 0.47051(9) 0.0266(4) Uani 1 1 d . . . . .
H9BA H 0.4148 0.5342 0.4977 0.040 Uiso 1 1 calc GR . . . .
H9BB H 0.4397 0.5512 0.4332 0.040 Uiso 1 1 calc GR . . . .
H9BC H 0.3246 0.5636 0.4622 0.040 Uiso 1 1 calc GR . . . .
C10B C 0.44721(18) 0.63466(6) 0.45721(9) 0.0266(4) Uani 1 1 d . . . . .
H10A H 0.3665 0.6420 0.4537 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.4718 0.6276 0.4178 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.4915 0.6582 0.4734 0.040 Uiso 1 1 calc GR . . . .
C11B C 0.52695(16) 0.60725(6) 0.73079(8) 0.0221(4) Uani 1 1 d . . . . .
C12B C 0.4650(2) 0.60562(10) 0.78976(11) 0.0354(6) Uani 0.861(4) 1 d . U P A 1
H12A H 0.5212 0.6032 0.8238 0.053 Uiso 0.861(4) 1 calc GR . P A 1
H12B H 0.4140 0.5817 0.7888 0.053 Uiso 0.861(4) 1 calc GR . P A 1
H12C H 0.4208 0.6309 0.7937 0.053 Uiso 0.861(4) 1 calc GR . P A 1
C12C C 0.4847(15) 0.5761(7) 0.7756(8) 0.042(3) Uani 0.139(4) 1 d . U P A 2
H12D H 0.5264 0.5801 0.8144 0.063 Uiso 0.139(4) 1 calc GR . P A 2
H12E H 0.4973 0.5480 0.7615 0.063 Uiso 0.139(4) 1 calc GR . P A 2
H12F H 0.4035 0.5804 0.7796 0.063 Uiso 0.139(4) 1 calc GR . P A 2
C13B C 0.6022(3) 0.56777(10) 0.72843(13) 0.0445(8) Uani 0.861(4) 1 d . U P A 1
H13A H 0.6458 0.5688 0.6930 0.067 Uiso 0.861(4) 1 calc GR . P A 1
H13B H 0.5536 0.5432 0.7265 0.067 Uiso 0.861(4) 1 calc GR . P A 1
H13C H 0.6544 0.5665 0.7642 0.067 Uiso 0.861(4) 1 calc GR . P A 1
C13C C 0.6502(16) 0.5940(7) 0.7164(8) 0.046(3) Uani 0.139(4) 1 d . U P A 2
H13D H 0.6842 0.6157 0.6933 0.069 Uiso 0.139(4) 1 calc GR . P A 2
H13E H 0.6465 0.5683 0.6933 0.069 Uiso 0.139(4) 1 calc GR . P A 2
H13F H 0.6967 0.5896 0.7537 0.069 Uiso 0.139(4) 1 calc GR . P A 2
C14B C 0.6022(2) 0.64682(9) 0.73258(13) 0.0399(7) Uani 0.861(4) 1 d . U P A 1
H14A H 0.5546 0.6711 0.7379 0.060 Uiso 0.861(4) 1 calc GR . P A 1
H14B H 0.6390 0.6493 0.6951 0.060 Uiso 0.861(4) 1 calc GR . P A 1
H14C H 0.6602 0.6449 0.7658 0.060 Uiso 0.861(4) 1 calc GR . P A 1
C14C C 0.5278(18) 0.6497(7) 0.7617(9) 0.049(3) Uani 0.139(4) 1 d . U P A 2
H14D H 0.5840 0.6495 0.7960 0.073 Uiso 0.139(4) 1 calc GR . P A 2
H14E H 0.4525 0.6554 0.7754 0.073 Uiso 0.139(4) 1 calc GR . P A 2
H14F H 0.5476 0.6711 0.7336 0.073 Uiso 0.139(4) 1 calc GR . P A 2
C15B C -0.15368(15) 0.67985(6) 0.60802(8) 0.0206(3) Uani 1 1 d . . . . .
C16B C -0.24952(17) 0.70644(7) 0.60513(10) 0.0277(4) Uani 1 1 d . . . . .
H16B H -0.2785 0.7165 0.6406 0.033 Uiso 1 1 calc R . . . .
C17B C -0.30114(17) 0.71774(7) 0.54912(10) 0.0328(5) Uani 1 1 d . . . . .
H17B H -0.3634 0.7363 0.5464 0.039 Uiso 1 1 calc R . . . .
C18B C -0.25931(17) 0.70112(7) 0.49702(9) 0.0280(4) Uani 1 1 d . . . . .
H18B H -0.2940 0.7079 0.4589 0.034 Uiso 1 1 calc R . . . .
C19B C -0.16499(15) 0.67431(6) 0.50253(8) 0.0198(3) Uani 1 1 d . . . . .
C20B C -0.12518(16) 0.65336(6) 0.44614(8) 0.0224(4) Uani 1 1 d . . . . .
H20A H -0.1744 0.6292 0.4365 0.027 Uiso 1 1 calc R . . . .
H20B H -0.1356 0.6730 0.4125 0.027 Uiso 1 1 calc R . . . .
C21B C -0.08108(15) 0.54849(6) 0.56852(8) 0.0209(3) Uani 1 1 d . . . . .
C22B C -0.14814(16) 0.51390(6) 0.54840(9) 0.0251(4) Uani 1 1 d . . . . .
H22B H -0.1818 0.4966 0.5763 0.030 Uiso 1 1 calc R . . . .
C23B C -0.16401(17) 0.50557(6) 0.48696(10) 0.0273(4) Uani 1 1 d . . . . .
H23B H -0.2070 0.4823 0.4730 0.033 Uiso 1 1 calc R . . . .
C24B C -0.11502(16) 0.53229(6) 0.44632(9) 0.0247(4) Uani 1 1 d . . . . .
H24B H -0.1260 0.5277 0.4047 0.030 Uiso 1 1 calc R . . . .
C25B C -0.04937(15) 0.56596(6) 0.46908(8) 0.0201(3) Uani 1 1 d . . . . .
C26B C 0.00793(17) 0.59580(6) 0.42768(8) 0.0224(4) Uani 1 1 d . . . . .
H26A H 0.0890 0.5884 0.4260 0.027 Uiso 1 1 calc R . . . .
H26B H -0.0291 0.5940 0.3869 0.027 Uiso 1 1 calc R . . . .
C27B C 0.12099(15) 0.73783(6) 0.55336(9) 0.0211(4) Uani 1 1 d . . . . .
C28B C 0.13577(16) 0.77747(6) 0.52735(10) 0.0265(4) Uani 1 1 d . . . . .
H28B H 0.1527 0.8007 0.5520 0.032 Uiso 1 1 calc R . . . .
C29B C 0.12520(18) 0.78197(6) 0.46502(10) 0.0302(4) Uani 1 1 d . . . . .
H29B H 0.1332 0.8083 0.4472 0.036 Uiso 1 1 calc R . . . .
C30B C 0.10241(17) 0.74656(6) 0.42926(9) 0.0276(4) Uani 1 1 d . . . . .
H30B H 0.0938 0.7487 0.3871 0.033 Uiso 1 1 calc R . . . .
C31B C 0.09281(15) 0.70800(6) 0.45768(8) 0.0208(3) Uani 1 1 d . . . . .
C32B C 0.07419(17) 0.66825(6) 0.42087(8) 0.0230(4) Uani 1 1 d . . . . .
H32A H 0.0396 0.6752 0.3807 0.028 Uiso 1 1 calc R . . . .
H32B H 0.1481 0.6547 0.4161 0.028 Uiso 1 1 calc R . . . .
C33B C -0.09722(17) 0.66769(7) 0.66877(9) 0.0268(4) Uani 1 1 d . . . . .
H33A H -0.1392 0.6448 0.6852 0.040 Uiso 1 1 calc GR . . . .
H33B H -0.0975 0.6914 0.6958 0.040 Uiso 1 1 calc GR . . . .
H33C H -0.0188 0.6591 0.6642 0.040 Uiso 1 1 calc GR . . . .
C34B C -0.06344(19) 0.55770(7) 0.63502(9) 0.0302(4) Uani 1 1 d . . . . .
H34A H 0.0078 0.5728 0.6430 0.045 Uiso 1 1 calc GR . . . .
H34B H -0.0602 0.5317 0.6574 0.045 Uiso 1 1 calc GR . . . .
H34C H -0.1267 0.5745 0.6474 0.045 Uiso 1 1 calc GR . . . .
C35B C 0.12273(18) 0.73330(6) 0.62099(9) 0.0259(4) Uani 1 1 d . . . . .
H35A H 0.0454 0.7360 0.6336 0.039 Uiso 1 1 calc GR . . . .
H35B H 0.1708 0.7549 0.6400 0.039 Uiso 1 1 calc GR . . . .
H35C H 0.1532 0.7061 0.6327 0.039 Uiso 1 1 calc GR . . . .
P1 P 0.26739(4) 0.55265(2) 0.28552(2) 0.02886(12) Uani 1 1 d . . . . .
F1 F 0.34001(14) 0.52845(4) 0.23760(6) 0.0467(4) Uani 1 1 d . . . . .
F2 F 0.15715(16) 0.52472(7) 0.26451(9) 0.0741(6) Uani 1 1 d . . . . .
F3 F 0.23025(14) 0.58695(5) 0.23506(7) 0.0497(4) Uani 1 1 d . . . . .
F4 F 0.30602(15) 0.51829(5) 0.33611(6) 0.0508(4) Uani 1 1 d . . . . .
F5 F 0.37814(13) 0.58041(5) 0.30569(7) 0.0499(4) Uani 1 1 d . . . . .
F6 F 0.19554(16) 0.57735(7) 0.33313(7) 0.0668(5) Uani 1 1 d . . . . .
P2A P 0.76175(7) 0.76426(2) 0.79670(3) 0.02873(15) Uani 0.882(2) 1 d D . P B 1
F7A F 0.87266(11) 0.76529(5) 0.84322(6) 0.0626(6) Uani 0.882(2) 1 d D . P B 1
F8A F 0.76497(15) 0.71454(4) 0.79684(7) 0.0732(7) Uani 0.882(2) 1 d D . P B 1
F9A F 0.68146(12) 0.76363(6) 0.85178(6) 0.0749(7) Uani 0.882(2) 1 d D . P B 1
F10A F 0.84258(13) 0.76479(6) 0.74172(6) 0.0802(8) Uani 0.882(2) 1 d D . P B 1
F11A F 0.75908(17) 0.81406(4) 0.79654(8) 0.1192(13) Uani 0.882(2) 1 d D U P B 1
F12A F 0.65111(12) 0.76345(5) 0.75027(6) 0.0705(7) Uani 0.882(2) 1 d D . P B 1
P2B P 0.7555(5) 0.76676(18) 0.8039(3) 0.02873(15) Uani 0.118(2) 1 d D . P B 2
F7B F 0.8292(8) 0.7558(3) 0.8651(3) 0.0626(6) Uani 0.118(2) 1 d D . P B 2
F8B F 0.6721(7) 0.7285(2) 0.8148(4) 0.0732(7) Uani 0.118(2) 1 d D . P B 2
F9B F 0.6757(7) 0.7967(3) 0.8402(4) 0.0749(7) Uani 0.118(2) 1 d D . P B 2
F10B F 0.8354(7) 0.7369(3) 0.7677(4) 0.0802(8) Uani 0.118(2) 1 d D . P B 2
F11B F 0.8390(8) 0.8051(2) 0.7931(5) 0.1192(13) Uani 0.118(2) 1 d D U P B 2
F12B F 0.6819(8) 0.7777(3) 0.7428(3) 0.0705(7) Uani 0.118(2) 1 d D . P B 2
C1S C 0.3013(2) 0.69178(7) 0.30447(9) 0.0333(5) Uani 1 1 d . . . . .
H1S H 0.3059 0.6626 0.3081 0.040 Uiso 1 1 calc R . . . .
C2S C 0.3936(2) 0.71603(7) 0.32568(10) 0.0356(5) Uani 1 1 d . . . . .
H2S H 0.4599 0.7032 0.3435 0.043 Uiso 1 1 calc R . . . .
C3S C 0.3889(2) 0.75981(7) 0.32079(10) 0.0370(5) Uani 1 1 d . . . . .
H3S H 0.4521 0.7762 0.3343 0.044 Uiso 1 1 calc R . . . .
C4S C 0.2890(2) 0.77832(7) 0.29565(9) 0.0373(5) Uani 1 1 d . . . . .
H4S H 0.2842 0.8075 0.2930 0.045 Uiso 1 1 calc R . . . .
C5S C 0.1954(2) 0.75384(7) 0.27416(9) 0.0335(5) Uani 1 1 d . . . . .
H5S H 0.1285 0.7668 0.2574 0.040 Uiso 1 1 calc R . . . .
C6S C 0.2007(2) 0.71005(7) 0.27751(9) 0.0316(4) Uani 1 1 d . . . . .
C7S C 0.1019(2) 0.68341(8) 0.25227(11) 0.0406(5) Uani 1 1 d . . . . .
H7SA H 0.1015 0.6827 0.2087 0.061 Uiso 1 1 calc GR . . . .
H7SB H 0.0303 0.6951 0.2639 0.061 Uiso 1 1 calc GR . . . .
H7SC H 0.1105 0.6553 0.2680 0.061 Uiso 1 1 calc GR . . . .
C8S C 0.8431(2) 0.51861(8) 0.27728(10) 0.0391(5) Uani 1 1 d . . . . .
H8S H 0.9102 0.5097 0.2603 0.047 Uiso 1 1 calc R . . . .
C9S C 0.7715(2) 0.48992(8) 0.30024(11) 0.0431(6) Uani 1 1 d . . . . .
H9S H 0.7909 0.4615 0.2988 0.052 Uiso 1 1 calc R . . . .
C10S C 0.6716(2) 0.50128(8) 0.32551(12) 0.0467(6) Uani 1 1 d . . . . .
H10S H 0.6240 0.4810 0.3411 0.056 Uiso 1 1 calc R . . . .
C11S C 0.6431(2) 0.54306(9) 0.32742(11) 0.0406(5) Uani 1 1 d . . . . .
H11S H 0.5748 0.5511 0.3440 0.049 Uiso 1 1 calc R . . . .
C12S C 0.71472(18) 0.57364(7) 0.30483(9) 0.0275(4) Uani 1 1 d . . . . .
H12S H 0.6946 0.6019 0.3070 0.033 Uiso 1 1 calc R . . . .
C13S C 0.81649(19) 0.56208(8) 0.27905(9) 0.0326(5) Uani 1 1 d . . . . .
C14S C 0.8951(2) 0.59340(10) 0.25341(13) 0.0507(7) Uani 1 1 d . . . . .
H14J H 0.8816 0.5941 0.2100 0.076 Uiso 1 1 calc GR . . . .
H14K H 0.9741 0.5856 0.2640 0.076 Uiso 1 1 calc GR . . . .
H14L H 0.8804 0.6208 0.2697 0.076 Uiso 1 1 calc GR . . . .


_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 O1A 2.0269(12) . ?
Co1A O2A 2.0750(13) . ?
Co1A N1A 2.1181(15) . ?
Co1A N2A 2.1491(15) . ?
Co1A N3A 2.2397(15) . ?
Co1A N4A 2.2801(15) . ?
O1A C1A 1.287(2) . ?
O2A C2A 1.282(2) . ?
N1A C20A 1.480(2) . ?
N1A C26A 1.483(2) . ?
N1A C32A 1.476(2) . ?
N2A C15A 1.354(2) . ?
N2A C19A 1.355(2) . ?
N3A C21A 1.350(2) . ?
N3A C25A 1.350(2) . ?
N4A C27A 1.348(2) . ?
N4A C31A 1.351(2) . ?
C1A C2A 1.463(2) . ?
C1A C6A 1.418(2) . ?
C2A C3A 1.442(2) . ?
C3A C4A 1.372(2) . ?
C3A C7A 1.531(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.431(2) . ?
C5A C6A 1.372(2) . ?
C5A C11A 1.529(2) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.537(3) . ?
C7A C9A 1.541(3) . ?
C7A C10A 1.536(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A C12A 1.529(3) . ?
C11A C13A 1.535(3) . ?
C11A C14A 1.530(3) . ?
C12A H12G 0.9600 . ?
C12A H12H 0.9600 . ?
C12A H12I 0.9600 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C14A H14G 0.9600 . ?
C14A H14H 0.9600 . ?
C14A H14I 0.9600 . ?
C15A C16A 1.392(3) . ?
C15A C33A 1.500(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.376(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.380(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.378(3) . ?
C19A C20A 1.513(3) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C21A C22A 1.401(3) . ?
C21A C34A 1.496(3) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.375(4) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.383(3) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.392(3) . ?
C25A C26A 1.501(3) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A C28A 1.400(3) . ?
C27A C35A 1.495(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.377(3) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.385(3) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.388(3) . ?
C31A C32A 1.506(3) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
Co1B O1B 2.0146(12) . ?
Co1B O2B 2.1049(12) . ?
Co1B N1B 2.1156(15) . ?
Co1B N2B 2.1711(15) . ?
Co1B N3B 2.2159(15) . ?
Co1B N4B 2.2862(15) . ?
O1B C1B 1.290(2) . ?
O2B C2B 1.278(2) . ?
N1B C20B 1.487(2) . ?
N1B C26B 1.479(2) . ?
N1B C32B 1.476(2) . ?
N2B C15B 1.353(2) . ?
N2B C19B 1.354(2) . ?
N3B C21B 1.347(2) . ?
N3B C25B 1.356(2) . ?
N4B C27B 1.349(2) . ?
N4B C31B 1.348(2) . ?
C1B C2B 1.465(2) . ?
C1B C6B 1.412(2) . ?
C2B C3B 1.449(2) . ?
C3B C4B 1.374(2) . ?
C3B C7B 1.532(2) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.435(3) . ?
C5B C6B 1.375(2) . ?
C5B C11B 1.532(2) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.535(3) . ?
C7B C9B 1.541(3) . ?
C7B C10B 1.539(3) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C11B C12B 1.531(3) . ?
C11B C12C 1.504(19) . ?
C11B C13B 1.529(3) . ?
C11B C13C 1.54(2) . ?
C11B C14B 1.528(3) . ?
C11B C14C 1.51(2) . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C12C H12D 0.9600 . ?
C12C H12E 0.9600 . ?
C12C H12F 0.9600 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C13C H13D 0.9600 . ?
C13C H13E 0.9600 . ?
C13C H13F 0.9600 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
C14C H14D 0.9600 . ?
C14C H14E 0.9600 . ?
C14C H14F 0.9600 . ?
C15B C16B 1.392(3) . ?
C15B C33B 1.499(3) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.380(3) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.383(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.383(3) . ?
C19B C20B 1.511(3) . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C21B C22B 1.399(3) . ?
C21B C34B 1.495(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.380(3) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.385(3) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.385(3) . ?
C25B C26B 1.503(3) . ?
C26B H26A 0.9700 . ?
C26B H26B 0.9700 . ?
C27B C28B 1.399(3) . ?
C27B C35B 1.497(3) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.379(3) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.388(3) . ?
C30B H30B 0.9300 . ?
C30B C31B 1.384(3) . ?
C31B C32B 1.508(3) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C33B H33A 0.9600 . ?
C33B H33B 0.9600 . ?
C33B H33C 0.9600 . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C35B H35A 0.9600 . ?
C35B H35B 0.9600 . ?
C35B H35C 0.9600 . ?
P1 F1 1.5941(14) . ?
P1 F2 1.5952(17) . ?
P1 F3 1.5941(15) . ?
P1 F4 1.6011(15) . ?
P1 F5 1.5926(15) . ?
P1 F6 1.5921(16) . ?
P2A F7A 1.5852(10) . ?
P2A F8A 1.5794(11) . ?
P2A F9A 1.5817(11) . ?
P2A F10A 1.5838(11) . ?
P2A F11A 1.5814(11) . ?
P2A F12A 1.5814(10) . ?
P2B F7B 1.5823(12) . ?
P2B F8B 1.5819(12) . ?
P2B F9B 1.5820(12) . ?
P2B F10B 1.5822(12) . ?
P2B F11B 1.5823(12) . ?
P2B F12B 1.5819(12) . ?
C1S H1S 0.9300 . ?
C1S C2S 1.371(3) . ?
C1S C6S 1.395(3) . ?
C2S H2S 0.9300 . ?
C2S C3S 1.395(3) . ?
C3S H3S 0.9300 . ?
C3S C4S 1.378(4) . ?
C4S H4S 0.9300 . ?
C4S C5S 1.389(3) . ?
C5S H5S 0.9300 . ?
C5S C6S 1.394(3) . ?
C6S C7S 1.497(3) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C8S H8S 0.9300 . ?
C8S C9S 1.354(4) . ?
C8S C13S 1.415(3) . ?
C9S H9S 0.9300 . ?
C9S C10S 1.367(4) . ?
C10S H10S 0.9300 . ?
C10S C11S 1.368(4) . ?
C11S H11S 0.9300 . ?
C11S C12S 1.392(3) . ?
C12S H12S 0.9300 . ?
C12S C13S 1.393(3) . ?
C13S C14S 1.487(3) . ?
C14S H14J 0.9600 . ?
C14S H14K 0.9600 . ?
C14S H14L 0.9600 . ?

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
O1A Co1A O2A 79.17(5) . . ?
O1A Co1A N1A 168.08(6) . . ?
O1A Co1A N2A 108.26(6) . . ?
O1A Co1A N3A 104.70(5) . . ?
O1A Co1A N4A 100.87(5) . . ?
O2A Co1A N1A 89.02(5) . . ?
O2A Co1A N2A 171.95(5) . . ?
O2A Co1A N3A 92.18(5) . . ?
O2A Co1A N4A 91.52(5) . . ?
N1A Co1A N2A 83.45(6) . . ?
N1A Co1A N3A 77.11(6) . . ?
N1A Co1A N4A 77.64(5) . . ?
N2A Co1A N3A 88.92(6) . . ?
N2A Co1A N4A 84.12(5) . . ?
N3A Co1A N4A 154.41(6) . . ?
C1A O1A Co1A 113.94(11) . . ?
C2A O2A Co1A 113.35(11) . . ?
C20A N1A Co1A 109.09(11) . . ?
C20A N1A C26A 111.18(14) . . ?
C26A N1A Co1A 106.19(10) . . ?
C32A N1A Co1A 108.06(11) . . ?
C32A N1A C20A 111.97(14) . . ?
C32A N1A C26A 110.14(14) . . ?
C15A N2A Co1A 129.88(13) . . ?
C15A N2A C19A 119.06(16) . . ?
C19A N2A Co1A 110.31(12) . . ?
C21A N3A Co1A 130.34(14) . . ?
C21A N3A C25A 118.68(17) . . ?
C25A N3A Co1A 110.49(12) . . ?
C27A N4A Co1A 130.99(12) . . ?
C27A N4A C31A 118.20(15) . . ?
C31A N4A Co1A 110.13(11) . . ?
O1A C1A C2A 117.32(15) . . ?
O1A C1A C6A 123.02(15) . . ?
C6A C1A C2A 119.66(15) . . ?
O2A C2A C1A 115.93(15) . . ?
O2A C2A C3A 124.72(15) . . ?
C3A C2A C1A 119.35(15) . . ?
C2A C3A C7A 119.98(15) . . ?
C4A C3A C2A 117.06(16) . . ?
C4A C3A C7A 122.96(16) . . ?
C3A C4A H4A 117.7 . . ?
C3A C4A C5A 124.53(16) . . ?
C5A C4A H4A 117.7 . . ?
C4A C5A C11A 118.12(15) . . ?
C6A C5A C4A 118.86(15) . . ?
C6A C5A C11A 123.03(15) . . ?
C1A C6A H6A 119.7 . . ?
C5A C6A C1A 120.53(15) . . ?
C5A C6A H6A 119.7 . . ?
C3A C7A C8A 111.96(15) . . ?
C3A C7A C9A 109.09(16) . . ?
C3A C7A C10A 109.44(15) . . ?
C8A C7A C9A 108.36(17) . . ?
C10A C7A C8A 107.92(17) . . ?
C10A C7A C9A 110.05(16) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C5A C11A C13A 109.95(15) . . ?
C5A C11A C14A 108.89(15) . . ?
C12A C11A C5A 111.84(15) . . ?
C12A C11A C13A 107.75(16) . . ?
C12A C11A C14A 108.40(17) . . ?
C14A C11A C13A 109.98(19) . . ?
C11A C12A H12G 109.5 . . ?
C11A C12A H12H 109.5 . . ?
C11A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C11A C13A H13G 109.5 . . ?
C11A C13A H13H 109.5 . . ?
C11A C13A H13I 109.5 . . ?
H13G C13A H13H 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
C11A C14A H14G 109.5 . . ?
C11A C14A H14H 109.5 . . ?
C11A C14A H14I 109.5 . . ?
H14G C14A H14H 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
N2A C15A C16A 120.58(19) . . ?
N2A C15A C33A 119.73(16) . . ?
C16A C15A C33A 119.69(18) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A C15A 119.7(2) . . ?
C17A C16A H16A 120.2 . . ?
C16A C17A H17A 120.1 . . ?
C16A C17A C18A 119.79(19) . . ?
C18A C17A H17A 120.1 . . ?
C17A C18A H18A 120.8 . . ?
C19A C18A C17A 118.4(2) . . ?
C19A C18A H18A 120.8 . . ?
N2A C19A C18A 122.41(19) . . ?
N2A C19A C20A 119.34(16) . . ?
C18A C19A C20A 118.15(17) . . ?
N1A C20A C19A 114.87(15) . . ?
N1A C20A H20C 108.5 . . ?
N1A C20A H20D 108.5 . . ?
C19A C20A H20C 108.5 . . ?
C19A C20A H20D 108.5 . . ?
H20C C20A H20D 107.5 . . ?
N3A C21A C22A 120.8(2) . . ?
N3A C21A C34A 118.47(18) . . ?
C22A C21A C34A 120.65(19) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 119.9(2) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.3 . . ?
C22A C23A C24A 119.5(2) . . ?
C24A C23A H23A 120.3 . . ?
C23A C24A H24A 120.9 . . ?
C23A C24A C25A 118.2(2) . . ?
C25A C24A H24A 120.9 . . ?
N3A C25A C24A 122.90(19) . . ?
N3A C25A C26A 116.29(16) . . ?
C24A C25A C26A 120.80(18) . . ?
N1A C26A C25A 108.78(15) . . ?
N1A C26A H26C 109.9 . . ?
N1A C26A H26D 109.9 . . ?
C25A C26A H26C 109.9 . . ?
C25A C26A H26D 109.9 . . ?
H26C C26A H26D 108.3 . . ?
N4A C27A C28A 121.22(17) . . ?
N4A C27A C35A 119.03(16) . . ?
C28A C27A C35A 119.72(16) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.01(17) . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.5 . . ?
C28A C29A C30A 118.95(17) . . ?
C30A C29A H29A 120.5 . . ?
C29A C30A H30A 120.8 . . ?
C29A C30A C31A 118.43(18) . . ?
C31A C30A H30A 120.8 . . ?
N4A C31A C30A 123.13(17) . . ?
N4A C31A C32A 116.30(15) . . ?
C30A C31A C32A 120.55(16) . . ?
N1A C32A C31A 110.24(15) . . ?
N1A C32A H32C 109.6 . . ?
N1A C32A H32D 109.6 . . ?
C31A C32A H32C 109.6 . . ?
C31A C32A H32D 109.6 . . ?
H32C C32A H32D 108.1 . . ?
C15A C33A H33D 109.5 . . ?
C15A C33A H33E 109.5 . . ?
C15A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C21A C34A H34D 109.5 . . ?
C21A C34A H34E 109.5 . . ?
C21A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C27A C35A H35D 109.5 . . ?
C27A C35A H35E 109.5 . . ?
C27A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O1B Co1B O2B 78.99(5) . . ?
O1B Co1B N1B 168.70(6) . . ?
O1B Co1B N2B 107.99(5) . . ?
O1B Co1B N3B 104.36(5) . . ?
O1B Co1B N4B 101.54(5) . . ?
O2B Co1B N1B 89.76(5) . . ?
O2B Co1B N2B 169.84(5) . . ?
O2B Co1B N3B 96.63(5) . . ?
O2B Co1B N4B 89.15(5) . . ?
N1B Co1B N2B 83.05(6) . . ?
N1B Co1B N3B 77.70(6) . . ?
N1B Co1B N4B 77.08(6) . . ?
N2B Co1B N3B 88.86(5) . . ?
N2B Co1B N4B 82.28(5) . . ?
N3B Co1B N4B 154.08(5) . . ?
C1B O1B Co1B 114.60(11) . . ?
C2B O2B Co1B 112.46(11) . . ?
C20B N1B Co1B 109.11(11) . . ?
C26B N1B Co1B 105.49(11) . . ?
C26B N1B C20B 110.91(14) . . ?
C32B N1B Co1B 108.13(11) . . ?
C32B N1B C20B 112.12(14) . . ?
C32B N1B C26B 110.82(14) . . ?
C15B N2B Co1B 129.92(12) . . ?
C15B N2B C19B 118.63(15) . . ?
C19B N2B Co1B 109.94(12) . . ?
C21B N3B Co1B 130.70(12) . . ?
C21B N3B C25B 118.03(15) . . ?
C25B N3B Co1B 110.69(11) . . ?
C27B N4B Co1B 130.80(12) . . ?
C31B N4B Co1B 110.47(11) . . ?
C31B N4B C27B 118.23(15) . . ?
O1B C1B C2B 117.19(15) . . ?
O1B C1B C6B 122.42(15) . . ?
C6B C1B C2B 120.38(15) . . ?
O2B C2B C1B 116.30(15) . . ?
O2B C2B C3B 124.83(15) . . ?
C3B C2B C1B 118.87(15) . . ?
C2B C3B C7B 120.85(15) . . ?
C4B C3B C2B 116.72(16) . . ?
C4B C3B C7B 122.40(16) . . ?
C3B C4B H4B 117.5 . . ?
C3B C4B C5B 125.08(16) . . ?
C5B C4B H4B 117.5 . . ?
C4B C5B C11B 119.30(15) . . ?
C6B C5B C4B 118.35(15) . . ?
C6B C5B C11B 122.33(16) . . ?
C1B C6B H6B 119.7 . . ?
C5B C6B C1B 120.57(16) . . ?
C5B C6B H6B 119.7 . . ?
C3B C7B C8B 111.86(15) . . ?
C3B C7B C9B 109.23(15) . . ?
C3B C7B C10B 110.92(15) . . ?
C8B C7B C9B 107.60(15) . . ?
C8B C7B C10B 107.86(16) . . ?
C10B C7B C9B 109.27(16) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10A 109.5 . . ?
C7B C10B H10B 109.5 . . ?
C7B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C5B C11B C13C 113.5(7) . . ?
C12B C11B C5B 112.16(16) . . ?
C12C C11B C5B 110.3(6) . . ?
C12C C11B C13C 107.7(11) . . ?
C12C C11B C14C 106.3(12) . . ?
C13B C11B C5B 110.49(17) . . ?
C13B C11B C12B 107.7(2) . . ?
C14B C11B C5B 108.10(16) . . ?
C14B C11B C12B 107.9(2) . . ?
C14B C11B C13B 110.5(2) . . ?
C14C C11B C5B 107.7(7) . . ?
C14C C11B C13C 111.1(11) . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C11B C12C H12D 109.5 . . ?
C11B C12C H12E 109.5 . . ?
C11B C12C H12F 109.5 . . ?
H12D C12C H12E 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C11B C13C H13D 109.5 . . ?
C11B C13C H13E 109.5 . . ?
C11B C13C H13F 109.5 . . ?
H13D C13C H13E 109.5 . . ?
H13D C13C H13F 109.5 . . ?
H13E C13C H13F 109.5 . . ?
C11B C14B H14A 109.5 . . ?
C11B C14B H14B 109.5 . . ?
C11B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C11B C14C H14D 109.5 . . ?
C11B C14C H14E 109.5 . . ?
C11B C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
N2B C15B C16B 121.41(17) . . ?
N2B C15B C33B 119.09(16) . . ?
C16B C15B C33B 119.49(17) . . ?
C15B C16B H16B 120.3 . . ?
C17B C16B C15B 119.41(19) . . ?
C17B C16B H16B 120.3 . . ?
C16B C17B H17B 120.4 . . ?
C16B C17B C18B 119.30(18) . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B H18B 120.6 . . ?
C19B C18B C17B 118.88(18) . . ?
C19B C18B H18B 120.6 . . ?
N2B C19B C18B 122.30(18) . . ?
N2B C19B C20B 118.64(15) . . ?
C18B C19B C20B 118.95(16) . . ?
N1B C20B C19B 114.61(14) . . ?
N1B C20B H20A 108.6 . . ?
N1B C20B H20B 108.6 . . ?
C19B C20B H20A 108.6 . . ?
C19B C20B H20B 108.6 . . ?
H20A C20B H20B 107.6 . . ?
N3B C21B C22B 121.66(17) . . ?
N3B C21B C34B 118.44(16) . . ?
C22B C21B C34B 119.89(17) . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B C21B 119.59(18) . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B H23B 120.5 . . ?
C22B C23B C24B 119.10(18) . . ?
C24B C23B H23B 120.5 . . ?
C23B C24B H24B 120.7 . . ?
C23B C24B C25B 118.56(18) . . ?
C25B C24B H24B 120.7 . . ?
N3B C25B C24B 123.05(17) . . ?
N3B C25B C26B 115.53(15) . . ?
C24B C25B C26B 121.41(17) . . ?
N1B C26B C25B 108.75(14) . . ?
N1B C26B H26A 109.9 . . ?
N1B C26B H26B 109.9 . . ?
C25B C26B H26A 109.9 . . ?
C25B C26B H26B 109.9 . . ?
H26A C26B H26B 108.3 . . ?
N4B C27B C28B 121.31(18) . . ?
N4B C27B C35B 118.54(16) . . ?
C28B C27B C35B 120.12(17) . . ?
C27B C28B H28B 120.1 . . ?
C29B C28B C27B 119.83(18) . . ?
C29B C28B H28B 120.1 . . ?
C28B C29B H29B 120.6 . . ?
C28B C29B C30B 118.83(18) . . ?
C30B C29B H29B 120.6 . . ?
C29B C30B H30B 120.7 . . ?
C31B C30B C29B 118.54(19) . . ?
C31B C30B H30B 120.7 . . ?
N4B C31B C30B 123.19(18) . . ?
N4B C31B C32B 116.14(15) . . ?
C30B C31B C32B 120.66(17) . . ?
N1B C32B C31B 110.28(14) . . ?
N1B C32B H32A 109.6 . . ?
N1B C32B H32B 109.6 . . ?
C31B C32B H32A 109.6 . . ?
C31B C32B H32B 109.6 . . ?
H32A C32B H32B 108.1 . . ?
C15B C33B H33A 109.5 . . ?
C15B C33B H33B 109.5 . . ?
C15B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C21B C34B H34A 109.5 . . ?
C21B C34B H34B 109.5 . . ?
C21B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C27B C35B H35A 109.5 . . ?
C27B C35B H35B 109.5 . . ?
C27B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
F1 P1 F2 89.32(11) . . ?
F1 P1 F4 89.97(8) . . ?
F2 P1 F4 90.06(10) . . ?
F3 P1 F1 89.71(8) . . ?
F3 P1 F2 90.40(10) . . ?
F3 P1 F4 179.43(10) . . ?
F5 P1 F1 89.99(9) . . ?
F5 P1 F2 179.27(11) . . ?
F5 P1 F3 89.32(9) . . ?
F5 P1 F4 90.21(9) . . ?
F6 P1 F1 179.29(10) . . ?
F6 P1 F2 91.19(12) . . ?
F6 P1 F3 89.79(9) . . ?
F6 P1 F4 90.53(9) . . ?
F6 P1 F5 89.49(10) . . ?
F8A P2A F7A 90.08(5) . . ?
F8A P2A F9A 90.05(5) . . ?
F8A P2A F10A 89.82(5) . . ?
F8A P2A F11A 179.77(8) . . ?
F8A P2A F12A 90.17(5) . . ?
F9A P2A F7A 89.79(5) . . ?
F9A P2A F10A 179.74(8) . . ?
F10A P2A F7A 89.99(5) . . ?
F11A P2A F7A 89.75(5) . . ?
F11A P2A F9A 90.11(5) . . ?
F11A P2A F10A 90.02(5) . . ?
F11A P2A F12A 90.00(5) . . ?
F12A P2A F7A 179.75(7) . . ?
F12A P2A F9A 90.22(5) . . ?
F12A P2A F10A 90.00(5) . . ?
F7B P2B F10B 90.00(6) . . ?
F7B P2B F11B 89.98(6) . . ?
F8B P2B F7B 90.00(6) . . ?
F8B P2B F9B 90.02(6) . . ?
F8B P2B F10B 90.00(6) . . ?
F8B P2B F11B 179.98(10) . . ?
F8B P2B F12B 90.02(6) . . ?
F9B P2B F7B 90.00(6) . . ?
F9B P2B F10B 179.98(10) . . ?
F9B P2B F11B 89.98(6) . . ?
F10B P2B F11B 90.00(6) . . ?
F12B P2B F7B 179.98(10) . . ?
F12B P2B F9B 90.01(6) . . ?
F12B P2B F10B 89.99(6) . . ?
F12B P2B F11B 90.00(6) . . ?
C2S C1S H1S 119.4 . . ?
C2S C1S C6S 121.2(2) . . ?
C6S C1S H1S 119.4 . . ?
C1S C2S H2S 119.7 . . ?
C1S C2S C3S 120.5(2) . . ?
C3S C2S H2S 119.7 . . ?
C2S C3S H3S 120.5 . . ?
C4S C3S C2S 118.9(2) . . ?
C4S C3S H3S 120.5 . . ?
C3S C4S H4S 119.7 . . ?
C3S C4S C5S 120.7(2) . . ?
C5S C4S H4S 119.7 . . ?
C4S C5S H5S 119.7 . . ?
C4S C5S C6S 120.7(2) . . ?
C6S C5S H5S 119.7 . . ?
C1S C6S C7S 121.0(2) . . ?
C5S C6S C1S 118.0(2) . . ?
C5S C6S C7S 120.9(2) . . ?
C6S C7S H7SA 109.5 . . ?
C6S C7S H7SB 109.5 . . ?
C6S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S H8S 119.8 . . ?
C9S C8S C13S 120.4(2) . . ?
C13S C8S H8S 119.8 . . ?
C8S C9S H9S 118.9 . . ?
C8S C9S C10S 122.2(2) . . ?
C10S C9S H9S 118.9 . . ?
C9S C10S H10S 120.6 . . ?
C9S C10S C11S 118.8(2) . . ?
C11S C10S H10S 120.6 . . ?
C10S C11S H11S 119.6 . . ?
C10S C11S C12S 120.9(2) . . ?
C12S C11S H11S 119.6 . . ?
C11S C12S H12S 119.8 . . ?
C11S C12S C13S 120.3(2) . . ?
C13S C12S H12S 119.8 . . ?
C8S C13S C14S 120.1(2) . . ?
C12S C13S C8S 117.4(2) . . ?
C12S C13S C14S 122.5(2) . . ?
C13S C14S H14J 109.5 . . ?
C13S C14S H14K 109.5 . . ?
C13S C14S H14L 109.5 . . ?
H14J C14S H14K 109.5 . . ?
H14J C14S H14L 109.5 . . ?
H14K C14S H14L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1A O1A C1A C2A 5.10(18) . . . . ?
Co1A O1A C1A C6A -175.04(12) . . . . ?
Co1A O2A C2A C1A -2.69(18) . . . . ?
Co1A O2A C2A C3A 177.64(13) . . . . ?
Co1A N1A C20A C19A -15.05(18) . . . . ?
Co1A N1A C26A C25A -49.73(16) . . . . ?
Co1A N1A C32A C31A 46.05(17) . . . . ?
Co1A N2A C15A C16A -168.63(15) . . . . ?
Co1A N2A C15A C33A 12.0(3) . . . . ?
Co1A N2A C19A C18A 169.38(15) . . . . ?
Co1A N2A C19A C20A -14.4(2) . . . . ?
Co1A N3A C21A C22A -171.62(15) . . . . ?
Co1A N3A C21A C34A 6.3(3) . . . . ?
Co1A N3A C25A C24A 172.53(16) . . . . ?
Co1A N3A C25A C26A -6.3(2) . . . . ?
Co1A N4A C27A C28A 170.42(13) . . . . ?
Co1A N4A C27A C35A -7.6(2) . . . . ?
Co1A N4A C31A C30A -169.98(15) . . . . ?
Co1A N4A C31A C32A 11.77(19) . . . . ?
O1A C1A C2A O2A -1.6(2) . . . . ?
O1A C1A C2A C3A 178.11(15) . . . . ?
O1A C1A C6A C5A -179.01(15) . . . . ?
O2A C2A C3A C4A -178.55(16) . . . . ?
O2A C2A C3A C7A 2.1(3) . . . . ?
N2A C15A C16A C17A 1.2(3) . . . . ?
N2A C19A C20A N1A 20.7(2) . . . . ?
N3A C21A C22A C23A 0.9(3) . . . . ?
N3A C25A C26A N1A 37.7(2) . . . . ?
N4A C27A C28A C29A -2.6(3) . . . . ?
N4A C31A C32A N1A -39.0(2) . . . . ?
C1A C2A C3A C4A 1.8(2) . . . . ?
C1A C2A C3A C7A -177.56(15) . . . . ?
C2A C1A C6A C5A 0.8(2) . . . . ?
C2A C3A C4A C5A -1.0(3) . . . . ?
C2A C3A C7A C8A 179.85(17) . . . . ?
C2A C3A C7A C9A 59.9(2) . . . . ?
C2A C3A C7A C10A -60.5(2) . . . . ?
C3A C4A C5A C6A 0.1(3) . . . . ?
C3A C4A C5A C11A 179.88(17) . . . . ?
C4A C3A C7A C8A 0.5(3) . . . . ?
C4A C3A C7A C9A -119.40(19) . . . . ?
C4A C3A C7A C10A 120.15(19) . . . . ?
C4A C5A C6A C1A 0.0(2) . . . . ?
C4A C5A C11A C12A 173.67(16) . . . . ?
C4A C5A C11A C13A 54.0(2) . . . . ?
C4A C5A C11A C14A -66.6(2) . . . . ?
C6A C1A C2A O2A 178.55(15) . . . . ?
C6A C1A C2A C3A -1.8(2) . . . . ?
C6A C5A C11A C12A -6.6(2) . . . . ?
C6A C5A C11A C13A -126.22(19) . . . . ?
C6A C5A C11A C14A 113.2(2) . . . . ?
C7A C3A C4A C5A 178.33(17) . . . . ?
C11A C5A C6A C1A -179.78(15) . . . . ?
C15A N2A C19A C18A -1.6(3) . . . . ?
C15A N2A C19A C20A 174.67(16) . . . . ?
C15A C16A C17A C18A -1.5(3) . . . . ?
C16A C17A C18A C19A 0.3(3) . . . . ?
C17A C18A C19A N2A 1.3(3) . . . . ?
C17A C18A C19A C20A -175.00(19) . . . . ?
C18A C19A C20A N1A -162.84(17) . . . . ?
C19A N2A C15A C16A 0.3(3) . . . . ?
C19A N2A C15A C33A -179.08(17) . . . . ?
C20A N1A C26A C25A 68.81(18) . . . . ?
C20A N1A C32A C31A -74.11(18) . . . . ?
C21A N3A C25A C24A -0.3(3) . . . . ?
C21A N3A C25A C26A -179.09(16) . . . . ?
C21A C22A C23A C24A -0.6(4) . . . . ?
C22A C23A C24A C25A -0.1(4) . . . . ?
C23A C24A C25A N3A 0.6(3) . . . . ?
C23A C24A C25A C26A 179.3(2) . . . . ?
C24A C25A C26A N1A -141.18(19) . . . . ?
C25A N3A C21A C22A -0.5(3) . . . . ?
C25A N3A C21A C34A 177.45(18) . . . . ?
C26A N1A C20A C19A -131.83(16) . . . . ?
C26A N1A C32A C31A 161.64(15) . . . . ?
C27A N4A C31A C30A 1.5(3) . . . . ?
C27A N4A C31A C32A -176.71(16) . . . . ?
C27A C28A C29A C30A 1.7(3) . . . . ?
C28A C29A C30A C31A 0.7(3) . . . . ?
C29A C30A C31A N4A -2.4(3) . . . . ?
C29A C30A C31A C32A 175.78(18) . . . . ?
C30A C31A C32A N1A 142.71(17) . . . . ?
C31A N4A C27A C28A 1.0(2) . . . . ?
C31A N4A C27A C35A -177.01(16) . . . . ?
C32A N1A C20A C19A 104.51(18) . . . . ?
C32A N1A C26A C25A -166.49(14) . . . . ?
C33A C15A C16A C17A -179.4(2) . . . . ?
C34A C21A C22A C23A -176.9(2) . . . . ?
C35A C27A C28A C29A 175.36(18) . . . . ?
Co1B O1B C1B C2B -4.00(18) . . . . ?
Co1B O1B C1B C6B 176.03(12) . . . . ?
Co1B O2B C2B C1B 5.68(18) . . . . ?
Co1B O2B C2B C3B -174.15(13) . . . . ?
Co1B N1B C20B C19B 18.07(18) . . . . ?
Co1B N1B C26B C25B 50.41(15) . . . . ?
Co1B N1B C32B C31B -46.67(17) . . . . ?
Co1B N2B C15B C16B 163.12(14) . . . . ?
Co1B N2B C15B C33B -17.7(2) . . . . ?
Co1B N2B C19B C18B -164.97(15) . . . . ?
Co1B N2B C19B C20B 18.90(19) . . . . ?
Co1B N3B C21B C22B 170.16(13) . . . . ?
Co1B N3B C21B C34B -9.1(3) . . . . ?
Co1B N3B C25B C24B -171.85(15) . . . . ?
Co1B N3B C25B C26B 8.14(19) . . . . ?
Co1B N4B C27B C28B -173.11(13) . . . . ?
Co1B N4B C27B C35B 4.9(2) . . . . ?
Co1B N4B C31B C30B 172.45(15) . . . . ?
Co1B N4B C31B C32B -8.83(19) . . . . ?
O1B C1B C2B O2B -1.4(2) . . . . ?
O1B C1B C2B C3B 178.48(15) . . . . ?
O1B C1B C6B C5B -179.37(15) . . . . ?
O2B C2B C3B C4B -179.39(16) . . . . ?
O2B C2B C3B C7B -1.3(3) . . . . ?
N2B C15B C16B C17B -1.1(3) . . . . ?
N2B C19B C20B N1B -26.1(2) . . . . ?
N3B C21B C22B C23B 0.7(3) . . . . ?
N3B C25B C26B N1B -39.7(2) . . . . ?
N4B C27B C28B C29B 3.0(3) . . . . ?
N4B C31B C32B N1B 37.1(2) . . . . ?
C1B C2B C3B C4B 0.8(2) . . . . ?
C1B C2B C3B C7B 178.92(15) . . . . ?
C2B C1B C6B C5B 0.7(2) . . . . ?
C2B C3B C4B C5B 0.9(3) . . . . ?
C2B C3B C7B C8B -179.10(16) . . . . ?
C2B C3B C7B C9B -60.1(2) . . . . ?
C2B C3B C7B C10B 60.4(2) . . . . ?
C3B C4B C5B C6B -1.8(3) . . . . ?
C3B C4B C5B C11B 179.99(16) . . . . ?
C4B C3B C7B C8B -1.1(2) . . . . ?
C4B C3B C7B C9B 117.95(19) . . . . ?
C4B C3B C7B C10B -121.55(19) . . . . ?
C4B C5B C6B C1B 0.9(2) . . . . ?
C4B C5B C11B C12B -168.68(19) . . . . ?
C4B C5B C11B C12C -126.5(9) . . . . ?
C4B C5B C11B C13B -48.5(3) . . . . ?
C4B C5B C11B C13C -5.6(10) . . . . ?
C4B C5B C11B C14B 72.5(2) . . . . ?
C4B C5B C11B C14C 117.9(9) . . . . ?
C6B C1B C2B O2B 178.61(15) . . . . ?
C6B C1B C2B C3B -1.6(2) . . . . ?
C6B C5B C11B C12B 13.2(3) . . . . ?
C6B C5B C11B C12C 55.3(9) . . . . ?
C6B C5B C11B C13B 133.3(2) . . . . ?
C6B C5B C11B C13C 176.3(10) . . . . ?
C6B C5B C11B C14B -105.6(2) . . . . ?
C6B C5B C11B C14C -60.3(9) . . . . ?
C7B C3B C4B C5B -177.23(16) . . . . ?
C11B C5B C6B C1B 179.09(15) . . . . ?
C15B N2B C19B C18B 2.4(3) . . . . ?
C15B N2B C19B C20B -173.73(16) . . . . ?
C15B C16B C17B C18B 2.5(3) . . . . ?
C16B C17B C18B C19B -1.5(3) . . . . ?
C17B C18B C19B N2B -1.0(3) . . . . ?
C17B C18B C19B C20B 175.11(18) . . . . ?
C18B C19B C20B N1B 157.68(17) . . . . ?
C19B N2B C15B C16B -1.3(3) . . . . ?
C19B N2B C15B C33B 177.83(16) . . . . ?
C20B N1B C26B C25B -67.59(18) . . . . ?
C20B N1B C32B C31B 73.65(18) . . . . ?
C21B N3B C25B C24B 0.4(3) . . . . ?
C21B N3B C25B C26B -179.64(16) . . . . ?
C21B C22B C23B C24B -1.4(3) . . . . ?
C22B C23B C24B C25B 1.5(3) . . . . ?
C23B C24B C25B N3B -1.0(3) . . . . ?
C23B C24B C25B C26B 178.98(17) . . . . ?
C24B C25B C26B N1B 140.31(17) . . . . ?
C25B N3B C21B C22B -0.2(3) . . . . ?
C25B N3B C21B C34B -179.52(17) . . . . ?
C26B N1B C20B C19B 133.84(16) . . . . ?
C26B N1B C32B C31B -161.83(15) . . . . ?
C27B N4B C31B C30B -0.3(3) . . . . ?
C27B N4B C31B C32B 178.44(16) . . . . ?
C27B C28B C29B C30B -1.4(3) . . . . ?
C28B C29B C30B C31B -0.9(3) . . . . ?
C29B C30B C31B N4B 1.8(3) . . . . ?
C29B C30B C31B C32B -176.86(18) . . . . ?
C30B C31B C32B N1B -144.16(17) . . . . ?
C31B N4B C27B C28B -2.1(3) . . . . ?
C31B N4B C27B C35B 175.90(16) . . . . ?
C32B N1B C20B C19B -101.69(17) . . . . ?
C32B N1B C26B C25B 167.21(14) . . . . ?
C33B C15B C16B C17B 179.76(19) . . . . ?
C34B C21B C22B C23B -179.97(18) . . . . ?
C35B C27B C28B C29B -175.01(18) . . . . ?
C1S C2S C3S C4S 1.6(3) . . . . ?
C2S C1S C6S C5S -1.7(3) . . . . ?
C2S C1S C6S C7S 177.7(2) . . . . ?
C2S C3S C4S C5S -1.5(3) . . . . ?
C3S C4S C5S C6S -0.1(3) . . . . ?
C4S C5S C6S C1S 1.7(3) . . . . ?
C4S C5S C6S C7S -177.6(2) . . . . ?
C6S C1S C2S C3S 0.1(3) . . . . ?
C8S C9S C10S C11S 0.3(4) . . . . ?
C9S C8S C13S C12S -0.3(3) . . . . ?
C9S C8S C13S C14S -179.6(2) . . . . ?
C9S C10S C11S C12S -0.8(3) . . . . ?
C10S C11S C12S C13S 0.9(3) . . . . ?
C11S C12S C13S C8S -0.3(3) . . . . ?
C11S C12S C13S C14S 179.0(2) . . . . ?
C13S C8S C9S C10S 0.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen mount with cryoprotectant oil'
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.381
_oxdiff_exptl_absorpt_empirical_full_min 0.493
_vrf_PLAT220_3pf6                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: Atoms were correctly assigned. The t-Bu groups showed higher motion
that the other atoms of the cation.
;
_vrf_PLAT234_3pf6                
;
PROBLEM: Large Hirshfeld Difference C11B     --C13C     .       0.17 Ang.  
RESPONSE: The tert-butyl group showed disorder which was modelled over two
positions. C11B was the central atom of the disordered t-Bu group.
;
_vrf_PLAT242_3pf6                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C11B Check 
RESPONSE: Atoms were correctly assigned. C11B was the central atom of the
disordered t-Bu group.
;
_vrf_PLAT250_3pf6                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: The crystal showed slight anisotropic disorder
;
_vrf_PLAT934_3pf6                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check 
RESPONSE: This reflection showed no obvious signs of error, and so was retained
during the refinement.
;

