#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:53:48 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130631
loop_
_publ_author_name
'Burke, Michael J.'
'Nichol, Gary S.'
'Lusby, Paul J.'
_publ_section_title
;
 Orthogonal Selection and Fixing of Coordination Self-Assembly Pathways
 for Robust Metallo-organic Ensemble Construction.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9308
_journal_page_last               9315
_journal_paper_doi               10.1021/jacs.6b05364
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C168 H132 Co4 N24, 12(F6 P) + solvent'
_chemical_formula_sum            'C168 H132 Co4 F72 N24 P12'
_chemical_formula_weight         4462.33
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-02
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   20.5996(2)
_cell_length_b                   20.5996(2)
_cell_length_c                   195.2193(18)
_cell_measurement_reflns_used    20459
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      74.7010
_cell_measurement_theta_min      4.0030
_cell_volume                     71741.6(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -123.00   -3.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3508  -77.0000   30.0000 400

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   40.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3508   38.0000 -180.0000 300

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   82.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       39.3508  -99.0000 -120.0000 270

#__ type_ start__ end____ width___ exp.time_
  4 omega   26.00  107.00   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.9147  -94.0000  150.0000 270

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   98.00   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.9147  -45.0000  120.0000 210

#__ type_ start__ end____ width___ exp.time_
  6 omega   82.00  178.00   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.9147   45.0000  -90.0000 320

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   89.90   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.9147  -30.0000  -90.0000 193

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   89.90   0.3000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      112.9147  -30.0000  -60.0000 193

#__ type_ start__ end____ width___ exp.time_
  9 omega  -50.00   40.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3508   38.0000   90.0000 300

#__ type_ start__ end____ width___ exp.time_
 10 omega -124.00  -79.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3508  -99.0000  150.0000 150

#__ type_ start__ end____ width___ exp.time_
 11 omega -123.00   -3.00   0.3000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.3508  -77.0000 -180.0000 400
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0291250000
_diffrn_orient_matrix_UB_12      0.0781773000
_diffrn_orient_matrix_UB_13      -0.0031885000
_diffrn_orient_matrix_UB_21      0.0133026000
_diffrn_orient_matrix_UB_22      0.0345769000
_diffrn_orient_matrix_UB_23      0.0072200000
_diffrn_orient_matrix_UB_31      0.0801587667
_diffrn_orient_matrix_UB_32      0.0123842333
_diffrn_orient_matrix_UB_33      -0.0000370667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       244
_diffrn_reflns_limit_l_min       -238
_diffrn_reflns_number            97557
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.084
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       prism
_exptl_crystal_F_000             26928
_exptl_crystal_recrystallization_method
;
The material was recrystallised from a mixture of 
acetonitrile and diisopropyl ether by vapour diffusion
;
_exptl_crystal_size_max          0.2929
_exptl_crystal_size_mid          0.1942
_exptl_crystal_size_min          0.1924
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16050
_refine_ls_number_restraints     526
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1981P)²+39.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11098
_reflns_number_total             16050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05364_si_002.cif
_cod_data_source_block           pl15015_sq
_cod_original_cell_volume        71741.6(15)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4130631
_chemical_oxdiff_formula         'C84 H66 Co2 F36 N12 P6'
_chemical_oxdiff_usercomment     '@ 120 K MB3067'
_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.
;
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C40, C40A}
{C41, C41A}
{C43, C43A}
{C44, C44A}
3. Restrained distances
 P6-F25 \\sim P6-F26 \\sim P6-F27 \\sim P5-F23 \\sim P5-F21 \\sim P5-F20 \\sim
P5-F22 \\sim P3-F16 \\sim P3-
 F17 \\sim P3-F18 \\sim P3-F13 \\sim P3-F14 \\sim P3-F15 \\sim P2-F10 \\sim
P2-F11 \\sim P2-F12 \\sim P2-F7 ~
 P2-F8 \\sim P2-F9 \\sim P1-F5 \\sim P1-F4 \\sim P1-F6 \\sim P1-F2 \\sim P1-F1
\\sim P1-F3 \\sim P4-F19
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
Uanis(C43) = Uanis(C43A)
Uanis(C44) = Uanis(C44A)
5. Rigid body (RIGU) restrains
 P3, F13, F14, F15, F16, F17, F18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C12, C13, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P6, F25, F26, F27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C40A)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(1)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Fixed Sof: F22(0.66667) F23(0.66667)
7.a Me refined with riding coordinates:
 C46A(H46D,H46E,H46F)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C13(H13), C16(H16),
 C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C38(H38), C40(H40),
 C43(H43), C41A(H41A), C44A(H44A), C47(H47), C49(H49), C50(H50), C53(H53),
 C54(H54), C55(H55), C56(H56)
7.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C45A(H45D,H45E,
 H45F), C46(H46A,H46B,H46C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-08-27
_olex2_date_sample_submission    2015-08-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id MB3067
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 1.05003(4) 0.68377(4) 0.69794(2) 0.03138(19) Uani 1 1 d . . . . .
Co2 Co 0.6667 0.3333 0.75306(2) 0.0288(3) Uani 1 3 d S T P . .
N1 N 1.1015(2) 0.6836(2) 0.68972(2) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.96460(18) 0.64511(19) 0.69193(2) 0.0319(7) Uani 1 1 d . . . . .
N3 N 0.4126(2) 0.4510(2) 0.70014(2) 0.0331(7) Uani 1 1 d . . . . .
N4 N 0.2794(2) 0.4151(2) 0.70400(2) 0.0353(8) Uani 1 1 d . . . . .
N5 N 1.06098(19) 0.7812(2) 0.69618(2) 0.0394(8) Uani 1 1 d . . . . .
N6 N 0.99589(18) 0.6869(2) 0.70600(2) 0.0328(7) Uani 1 1 d . . . . .
N7 N 0.7583(2) 0.36679(19) 0.74800(2) 0.0333(7) Uani 1 1 d . . . . .
N8 N 0.7044(2) 0.27972(19) 0.75834(2) 0.0341(7) Uani 1 1 d . . . . .
C1 C 1.1729(3) 0.6996(4) 0.68926(3) 0.0621(16) Uani 1 1 d . . . . .
H1 H 1.2031 0.7145 0.6933 0.075 Uiso 1 1 calc R . . . .
C2 C 1.2040(3) 0.6951(4) 0.68314(3) 0.0641(16) Uani 1 1 d . . . . .
H2 H 1.2547 0.7064 0.6830 0.077 Uiso 1 1 calc R . . . .
C3 C 1.1612(3) 0.6742(4) 0.67727(2) 0.0595(15) Uani 1 1 d . . . . .
H3 H 1.1821 0.6718 0.6730 0.071 Uiso 1 1 calc R . . . .
C4 C 1.0863(3) 0.6565(4) 0.67771(2) 0.0571(14) Uani 1 1 d . . . . .
H4 H 1.0552 0.6418 0.6738 0.069 Uiso 1 1 calc R . . . .
C5 C 1.0586(3) 0.6610(3) 0.68402(2) 0.0416(10) Uani 1 1 d . . . . .
C6 C 0.9810(3) 0.6429(3) 0.68520(2) 0.0422(10) Uani 1 1 d . . . . .
C7 C 0.9277(4) 0.6233(5) 0.68026(3) 0.084(2) Uani 1 1 d . . . . .
H7 H 0.9399 0.6219 0.6756 0.101 Uiso 1 1 calc R . . . .
C8 C 0.8554(4) 0.6051(5) 0.68207(3) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.8183 0.5927 0.6786 0.102 Uiso 1 1 calc R . . . .
C9 C 0.8376(2) 0.6053(3) 0.68888(2) 0.0442(11) Uani 1 1 d . . . . .
C10 C 0.8941(2) 0.6268(2) 0.69365(2) 0.0351(9) Uani 1 1 d . . . . .
H10 H 0.8829 0.6287 0.6983 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7611(3) 0.5864(3) 0.69133(2) 0.0425(10) Uani 1 1 d . U . . .
C12 C 0.7395(3) 0.6385(3) 0.69148(4) 0.0722(19) Uani 1 1 d . U . . .
C13 C 0.6689(3) 0.6166(3) 0.69421(4) 0.0677(17) Uani 1 1 d . U . . .
H13 H 0.6539 0.6533 0.6945 0.081 Uiso 1 1 calc R . . . .
C14 C 0.6198(3) 0.5459(3) 0.69645(2) 0.0420(10) Uani 1 1 d . U . . .
C15 C 0.6412(4) 0.4918(4) 0.69613(4) 0.082(2) Uani 1 1 d . U . . .
C16 C 0.7134(4) 0.5148(4) 0.69353(5) 0.089(3) Uani 1 1 d . U . . .
H16 H 0.7297 0.4791 0.6933 0.106 Uiso 1 1 calc R . . . .
C17 C 0.7924(6) 0.7192(5) 0.68937(8) 0.180(7) Uani 1 1 d . U . . .
H17A H 0.8260 0.7463 0.6932 0.270 Uiso 1 1 calc GR . . . .
H17B H 0.7632 0.7432 0.6881 0.270 Uiso 1 1 calc GR . . . .
H17C H 0.8221 0.7200 0.6854 0.270 Uiso 1 1 calc GR . . . .
C18 C 0.5953(6) 0.4144(6) 0.69856(9) 0.219(9) Uani 1 1 d . U . . .
H18A H 0.6185 0.3849 0.6971 0.328 Uiso 1 1 calc GR . . . .
H18B H 0.5450 0.3924 0.6966 0.328 Uiso 1 1 calc GR . . . .
H18C H 0.5919 0.4141 0.7036 0.328 Uiso 1 1 calc GR . . . .
C19 C 0.4801(2) 0.4666(2) 0.69756(2) 0.0350(9) Uani 1 1 d . . . . .
H19 H 0.4817 0.4323 0.6944 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5469(2) 0.5305(3) 0.69933(2) 0.0389(9) Uani 1 1 d . . . . .
C21 C 0.5430(3) 0.5810(3) 0.70389(3) 0.0489(11) Uani 1 1 d . . . . .
H21 H 0.5874 0.6254 0.7052 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4746(3) 0.5659(3) 0.70644(2) 0.0472(11) Uani 1 1 d . . . . .
H22 H 0.4714 0.6004 0.7095 0.057 Uiso 1 1 calc R . . . .
C23 C 0.4103(3) 0.5004(3) 0.70459(2) 0.0362(9) Uani 1 1 d . . . . .
C24 C 0.3347(2) 0.4768(3) 0.70720(2) 0.0356(9) Uani 1 1 d . . . . .
C25 C 0.3196(3) 0.5113(3) 0.71261(2) 0.0462(11) Uani 1 1 d . . . . .
H25 H 0.3589 0.5537 0.7148 0.055 Uiso 1 1 calc R . . . .
C26 C 0.2464(3) 0.4824(3) 0.71462(2) 0.0533(13) Uani 1 1 d . . . . .
H26 H 0.2348 0.5052 0.7183 0.064 Uiso 1 1 calc R . . . .
C27 C 0.1897(3) 0.4206(3) 0.71139(2) 0.0500(12) Uani 1 1 d . . . . .
H27 H 0.1392 0.4005 0.7128 0.060 Uiso 1 1 calc R . . . .
C28 C 0.2078(3) 0.3878(3) 0.70598(2) 0.0414(10) Uani 1 1 d . . . . .
H28 H 0.1689 0.3456 0.7037 0.050 Uiso 1 1 calc R . . . .
C29 C 1.0936(3) 0.8256(3) 0.69073(2) 0.0512(12) Uani 1 1 d . . . . .
H29 H 1.1189 0.8114 0.6875 0.061 Uiso 1 1 calc R . . . .
C30 C 1.0920(4) 0.8903(3) 0.68961(3) 0.0648(16) Uani 1 1 d . . . . .
H30 H 1.1160 0.9204 0.6857 0.078 Uiso 1 1 calc R . . . .
C31 C 1.0549(4) 0.9112(4) 0.69423(3) 0.0723(18) Uani 1 1 d . . . . .
H31 H 1.0526 0.9557 0.6935 0.087 Uiso 1 1 calc R . . . .
C32 C 1.0208(4) 0.8658(3) 0.69993(3) 0.0615(14) Uani 1 1 d . . . . .
H32 H 0.9950 0.8790 0.7032 0.074 Uiso 1 1 calc R . . . .
C33 C 1.0251(3) 0.8014(3) 0.70079(2) 0.0422(10) Uani 1 1 d . . . . .
C34 C 0.9943(2) 0.7511(3) 0.70659(2) 0.0380(9) Uani 1 1 d . . . . .
C35 C 0.9666(3) 0.7676(3) 0.71252(2) 0.0512(12) Uani 1 1 d . . . . .
H35 H 0.9651 0.8128 0.7129 0.061 Uiso 1 1 calc R . . . .
C36 C 0.9413(3) 0.7161(3) 0.71783(2) 0.0512(12) Uani 1 1 d . . . . .
H36 H 0.9223 0.7261 0.7219 0.061 Uiso 1 1 calc R . . . .
C37 C 0.9435(2) 0.6502(3) 0.71729(2) 0.0416(10) Uani 1 1 d . . . . .
C38 C 0.9706(2) 0.6376(3) 0.71119(2) 0.0355(9) Uani 1 1 d . . . . .
H38 H 0.9713 0.5920 0.7107 0.043 Uiso 1 1 calc R . . . .
C39 C 0.9201(2) 0.5951(3) 0.72293(2) 0.0408(10) Uani 1 1 d . . . . .
C42 C 0.8771(3) 0.4952(3) 0.73389(2) 0.0449(11) Uani 1 1 d . . . . .
C40 C 0.8635(3) 0.5218(3) 0.72214(2) 0.0528(13) Uani 0.542(10) 1 d . . . A 1
H40 H 0.8390 0.5051 0.7178 0.063 Uiso 0.542(10) 1 calc R . . A 1
C41 C 0.8425(3) 0.4724(3) 0.72762(2) 0.0574(14) Uani 0.542(10) 1 d . . . A 1
C43 C 0.9359(3) 0.5690(3) 0.73467(2) 0.0547(13) Uani 0.542(10) 1 d . . . A 1
H43 H 0.9617 0.5848 0.7389 0.066 Uiso 0.542(10) 1 calc R . . A 1
C44 C 0.9566(3) 0.6188(3) 0.72926(3) 0.0514(12) Uani 0.542(10) 1 d . . . A 1
C45 C 1.0249(7) 0.6951(7) 0.73054(6) 0.092(5) Uani 0.542(10) 1 d . . . A 1
H45A H 1.0109 0.7339 0.7302 0.137 Uiso 0.542(10) 1 calc GR . . A 1
H45B H 1.0636 0.7043 0.7271 0.137 Uiso 0.542(10) 1 calc GR . . A 1
H45C H 1.0444 0.6963 0.7351 0.137 Uiso 0.542(10) 1 calc GR . . A 1
C40A C 0.8635(3) 0.5218(3) 0.72214(2) 0.0528(13) Uani 0.458(10) 1 d . U . A 2
C41A C 0.8425(3) 0.4724(3) 0.72762(2) 0.0574(14) Uani 0.458(10) 1 d . . . A 2
H41A H 0.8035 0.4220 0.7270 0.069 Uiso 0.458(10) 1 calc R . . A 2
C43A C 0.9359(3) 0.5690(3) 0.73467(2) 0.0547(13) Uani 0.458(10) 1 d . . . A 2
C44A C 0.9566(3) 0.6188(3) 0.72926(3) 0.0514(12) Uani 0.458(10) 1 d . . . A 2
H44A H 0.9956 0.6693 0.7298 0.062 Uiso 0.458(10) 1 calc R . . A 2
C45A C 0.9852(10) 0.6005(10) 0.74125(7) 0.102(7) Uani 0.458(10) 1 d . . . A 2
H45D H 0.9535 0.5977 0.7451 0.154 Uiso 0.458(10) 1 calc GR . . A 2
H45E H 1.0239 0.6529 0.7405 0.154 Uiso 0.458(10) 1 calc GR . . A 2
H45F H 1.0091 0.5707 0.7423 0.154 Uiso 0.458(10) 1 calc GR . . A 2
C46 C 0.7748(8) 0.3912(6) 0.72587(5) 0.090(5) Uani 0.542(10) 1 d . . . A 1
H46A H 0.7720 0.3835 0.7209 0.134 Uiso 0.542(10) 1 calc GR . . A 1
H46B H 0.7278 0.3868 0.7275 0.134 Uiso 0.542(10) 1 calc GR . . A 1
H46C H 0.7828 0.3533 0.7281 0.134 Uiso 0.542(10) 1 calc GR . . A 1
C46A C 0.8152(14) 0.4889(14) 0.71583(7) 0.199(17) Uani 0.458(10) 1 d . U . A 2
H46D H 0.7794 0.4357 0.7166 0.299 Uiso 0.458(10) 1 calc R . . A 2
H46E H 0.7879 0.5156 0.7149 0.299 Uiso 0.458(10) 1 calc R . . A 2
H46F H 0.8471 0.4941 0.7119 0.299 Uiso 0.458(10) 1 calc R . . A 2
C47 C 0.7823(3) 0.4145(3) 0.74257(2) 0.0384(9) Uani 1 1 d . . . . .
H47 H 0.7492 0.4289 0.7406 0.046 Uiso 1 1 calc R . . . .
C48 C 0.8544(3) 0.4433(3) 0.73982(2) 0.0427(10) Uani 1 1 d . . . . .
C49 C 0.9021(3) 0.4231(3) 0.74276(2) 0.0511(12) Uani 1 1 d . . . . .
H49 H 0.9516 0.4428 0.7411 0.061 Uiso 1 1 calc R . . . .
C50 C 0.8775(3) 0.3729(3) 0.74832(2) 0.0478(11) Uani 1 1 d . . . . .
H50 H 0.9097 0.3580 0.7504 0.057 Uiso 1 1 calc R . . . .
C51 C 0.8053(2) 0.3460(3) 0.75070(2) 0.0377(9) Uani 1 1 d . . . . .
C52 C 0.7721(3) 0.2919(3) 0.75634(2) 0.0380(9) Uani 1 1 d . . . . .
C53 C 0.8058(3) 0.2563(4) 0.75947(3) 0.0593(15) Uani 1 1 d . . . . .
H53 H 0.8538 0.2656 0.7580 0.071 Uiso 1 1 calc R . . . .
C54 C 0.7683(4) 0.2066(4) 0.76476(4) 0.084(2) Uani 1 1 d . . . . .
H54 H 0.7904 0.1814 0.7670 0.100 Uiso 1 1 calc R . . . .
C55 C 0.6992(3) 0.1939(3) 0.76680(3) 0.0588(14) Uani 1 1 d . . . . .
H55 H 0.6732 0.1603 0.7704 0.071 Uiso 1 1 calc R . . . .
C56 C 0.6680(3) 0.2309(3) 0.76344(2) 0.0409(10) Uani 1 1 d . . . . .
H56 H 0.6197 0.2216 0.7648 0.049 Uiso 1 1 calc R . . . .
P1 P 0.93249(8) 0.41017(9) 0.77323(2) 0.0548(4) Uani 1 1 d D . . . .
F1 F 0.9387(2) 0.4825(2) 0.77661(2) 0.0932(13) Uani 1 1 d D . . . .
F2 F 0.84263(18) 0.3695(2) 0.77399(2) 0.0775(11) Uani 1 1 d D . . . .
F3 F 0.92566(19) 0.4389(3) 0.76589(2) 0.0861(13) Uani 1 1 d D . . . .
F4 F 0.9253(2) 0.3365(3) 0.76994(2) 0.0942(13) Uani 1 1 d D . . . .
F5 F 1.02059(18) 0.4507(2) 0.77249(2) 0.0769(11) Uani 1 1 d D . . . .
F6 F 0.9375(2) 0.3792(2) 0.78057(2) 0.0725(10) Uani 1 1 d D . . . .
P2 P 0.78876(12) 0.78716(15) 0.71002(2) 0.1220(10) Uani 1 1 d D U . . .
F7 F 0.7789(3) 0.8551(3) 0.71217(3) 0.1347(19) Uani 1 1 d D U . . .
F8 F 0.7413(4) 0.7781(5) 0.70355(4) 0.184(3) Uani 1 1 d D U . . .
F9 F 0.8643(3) 0.8405(4) 0.70631(4) 0.156(2) Uani 1 1 d D U . . .
F10 F 0.7999(4) 0.7204(4) 0.70743(5) 0.191(3) Uani 1 1 d D U . . .
F11 F 0.8343(4) 0.7905(5) 0.71657(4) 0.169(3) Uani 1 1 d D U . . .
F12 F 0.7166(4) 0.7339(5) 0.71387(6) 0.213(4) Uani 1 1 d D U . . .
P3 P 1.1905(2) 0.89117(17) 0.67193(2) 0.1338(11) Uani 1 1 d D U . . .
F13 F 1.1604(6) 0.9445(5) 0.67436(5) 0.234(4) Uani 1 1 d D U . . .
F14 F 1.1665(7) 0.9026(7) 0.66468(4) 0.257(4) Uani 1 1 d D U . . .
F15 F 1.2653(4) 0.9582(4) 0.66969(3) 0.174(3) Uani 1 1 d D U . . .
F16 F 1.1963(5) 0.8282(4) 0.66816(3) 0.193(3) Uani 1 1 d D U . . .
F17 F 1.2100(4) 0.8806(5) 0.67897(3) 0.180(3) Uani 1 1 d D U . . .
F18 F 1.1072(5) 0.8295(5) 0.67377(4) 0.207(3) Uani 1 1 d D U . . .
P4 P 1.3333 0.6667 0.6667 0.0288(5) Uani 1 6 d DS T P . .
F19 F 1.33617(18) 0.73142(17) 0.67121(2) 0.0650(9) Uani 1 1 d D . . . .
P5 P 0.3333 0.6667 0.69958(2) 0.0531(6) Uani 1 3 d DS T P . .
F20 F 0.3333 0.6667 0.69145(3) 0.0683(16) Uani 1 3 d DS T P . .
F21 F 0.3333 0.6667 0.70767(3) 0.095(2) Uani 1 3 d DS T P . .
F22 F 0.3493(17) 0.7452(5) 0.69997(5) 0.203(7) Uani 0.6667 1 d D . . . .
F23 F 0.2667(11) 0.6795(18) 0.69922(4) 0.206(8) Uani 0.6667 1 d D . . . .
P6 P 1.0000 0.2547(2) 0.7500 0.1372(16) Uani 1 2 d DS TU P . .
F25 F 0.9802(8) 0.1905(6) 0.74520(6) 0.295(6) Uani 1 1 d D U . . .
F26 F 0.9177(6) 0.2263(11) 0.74840(11) 0.424(13) Uani 1 1 d D U . . .
F27 F 0.9928(6) 0.3095(6) 0.75490(5) 0.221(4) Uani 1 1 d D U . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
-3 -2 -21 0.0661 -3.0633 -1.9568 -21.2959 -0.1743 -0.2622 -0.2690
4 1 21 0.1173 4.0444 0.9348 20.8211 0.1245 0.2365 0.3350
-3 3 16 0.1043 -2.9920 3.1474 16.3911 0.1067 0.1874 -0.2015
3 -3 -16 0.0881 2.9920 -3.1474 -16.3911 -0.1067 -0.1874 0.2015
0 3 -10 0.1154 0.1499 2.8835 -10.3146 0.2627 0.0272 0.0481
-3 4 -12 0.1341 -2.8609 3.9729 -11.9916 0.2655 0.0127 -0.1797
4 1 -9 0.1253 4.1418 0.7721 -9.1124 0.2100 0.0160 0.3419
4 -5 9 0.1400 3.8517 -5.0112 8.5235 -0.3068 -0.0605 0.2464
-4 -1 6 0.1029 -4.1320 -0.7883 6.1190 -0.2015 -0.0380 -0.3412
-1 -3 9 0.1324 -1.1647 -2.8498 9.2387 -0.2862 -0.0473 -0.1290
4 -1 18 0.1035 3.9770 -1.0418 17.7197 -0.0221 0.1448 0.3052
-3 1 13 0.0850 -3.0595 1.1708 13.2897 -0.0399 0.0957 -0.2312
-5 2 -17 0.0861 -4.9581 2.0638 -17.2449 0.0719 -0.1191 -0.3712
1 0 -14 0.1191 1.0635 -0.1151 -13.8908 0.0663 -0.0901 0.0843
0 0 3 0.0969 -0.0097 0.0163 2.9933 -0.0086 0.0220 -0.0007
0 1 -13 0.1201 0.0824 0.9069 -13.4160 0.1161 -0.0644 0.0183
2 3 4 0.1229 2.1406 2.8812 3.8106 0.2754 0.1556 0.2071
-2 5 3 0.1264 -1.8513 4.9926 2.6083 0.3281 0.1668 -0.0867
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
N1 Co1 N2 83.22(15) . .
N1 Co1 N3 88.22(15) . 3_665
N1 Co1 N4 96.62(15) . 3_665
N1 Co1 N5 94.33(16) . .
N1 Co1 N6 176.99(16) . .
N2 Co1 N3 95.33(15) . 3_665
N2 Co1 N4 178.79(17) . 3_665
N2 Co1 N5 85.96(15) . .
N2 Co1 N6 94.92(14) . .
N3 Co1 N4 83.47(15) 3_665 3_665
N3 Co1 N5 177.27(14) 3_665 .
N3 Co1 N6 94.33(15) 3_665 .
N4 Co1 N6 85.29(14) 3_665 .
N5 Co1 N4 95.25(16) . 3_665
N5 Co1 N6 83.15(15) . .
N7 Co2 N7 96.08(13) 3_665 2_655
N7 Co2 N7 96.07(13) 3_665 .
N7 Co2 N7 96.07(13) . 2_655
N7 Co2 N8 177.03(17) 2_655 .
N7 Co2 N8 86.82(14) 2_655 3_665
N7 Co2 N8 82.91(14) . .
N7 Co2 N8 86.82(15) . 2_655
N7 Co2 N8 86.82(15) 3_665 .
N7 Co2 N8 82.91(15) 2_655 2_655
N7 Co2 N8 82.91(15) 3_665 3_665
N7 Co2 N8 177.03(15) 3_665 2_655
N7 Co2 N8 177.03(15) . 3_665
N8 Co2 N8 94.23(13) 2_655 .
N8 Co2 N8 94.24(13) 2_655 3_665
N8 Co2 N8 94.24(13) 3_665 .
C1 N1 Co1 126.4(3) . .
C1 N1 C5 118.7(4) . .
C5 N1 Co1 114.9(3) . .
C6 N2 Co1 114.2(3) . .
C10 N2 Co1 126.7(3) . .
C10 N2 C6 118.8(4) . .
C19 N3 Co1 126.9(3) . 2_655
C23 N3 Co1 114.6(3) . 2_655
C23 N3 C19 118.4(4) . .
C24 N4 Co1 113.7(3) . 2_655
C28 N4 Co1 126.1(3) . 2_655
C28 N4 C24 119.3(4) . .
C29 N5 Co1 127.3(4) . .
C29 N5 C33 118.7(4) . .
C33 N5 Co1 113.8(3) . .
C34 N6 Co1 113.4(3) . .
C38 N6 Co1 126.6(3) . .
C38 N6 C34 119.3(4) . .
C47 N7 Co2 126.6(3) . .
C51 N7 Co2 114.7(3) . .
C51 N7 C47 118.4(4) . .
C52 N8 Co2 114.4(3) . .
C56 N8 Co2 126.0(3) . .
C56 N8 C52 119.5(4) . .
N1 C1 H1 119.0 . .
N1 C1 C2 121.9(5) . .
C2 C1 H1 119.0 . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.7(5) . .
C3 C2 H2 120.1 . .
C2 C3 H3 120.7 . .
C2 C3 C4 118.6(4) . .
C4 C3 H3 120.7 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.5(5) . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.4(4) . .
N1 C5 C6 113.6(4) . .
C4 C5 C6 123.9(4) . .
N2 C6 C5 113.6(4) . .
C7 C6 N2 121.0(4) . .
C7 C6 C5 125.4(4) . .
C6 C7 H7 120.1 . .
C6 C7 C8 119.8(5) . .
C8 C7 H7 120.1 . .
C7 C8 H8 120.2 . .
C9 C8 C7 119.7(5) . .
C9 C8 H8 120.2 . .
C8 C9 C10 118.0(4) . .
C8 C9 C11 123.6(4) . .
C10 C9 C11 118.4(4) . .
N2 C10 C9 122.6(4) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C12 C11 C9 121.4(5) . .
C12 C11 C16 120.3(5) . .
C16 C11 C9 118.3(5) . .
C11 C12 C13 117.0(5) . .
C11 C12 C17 121.5(6) . .
C13 C12 C17 121.2(6) . .
C12 C13 H13 117.8 . .
C14 C13 C12 124.3(5) . .
C14 C13 H13 117.8 . .
C13 C14 C15 118.6(5) . .
C13 C14 C20 118.7(4) . .
C15 C14 C20 122.6(5) . .
C14 C15 C16 116.7(6) . .
C14 C15 C18 124.5(6) . .
C16 C15 C18 118.7(6) . .
C11 C16 C15 122.9(6) . .
C11 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 H19 118.5 . .
N3 C19 C20 122.9(4) . .
C20 C19 H19 118.5 . .
C19 C20 C14 121.7(4) . .
C19 C20 C21 117.6(4) . .
C21 C20 C14 120.7(4) . .
C20 C21 H21 120.2 . .
C22 C21 C20 119.6(5) . .
C22 C21 H21 120.2 . .
C21 C22 H22 120.0 . .
C21 C22 C23 119.9(4) . .
C23 C22 H22 120.0 . .
N3 C23 C22 121.5(4) . .
N3 C23 C24 113.7(4) . .
C22 C23 C24 124.8(4) . .
N4 C24 C23 113.8(4) . .
N4 C24 C25 121.8(4) . .
C25 C24 C23 124.4(4) . .
C24 C25 H25 120.9 . .
C26 C25 C24 118.2(5) . .
C26 C25 H25 120.9 . .
C25 C26 H26 119.6 . .
C25 C26 C27 120.7(4) . .
C27 C26 H26 119.6 . .
C26 C27 H27 120.5 . .
C26 C27 C28 118.9(5) . .
C28 C27 H27 120.5 . .
N4 C28 C27 120.9(5) . .
N4 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
N5 C29 H29 118.6 . .
N5 C29 C30 122.8(5) . .
C30 C29 H29 118.6 . .
C29 C30 H30 120.4 . .
C29 C30 C31 119.2(5) . .
C31 C30 H30 120.4 . .
C30 C31 H31 120.6 . .
C30 C31 C32 118.8(6) . .
C32 C31 H31 120.6 . .
C31 C32 H32 120.4 . .
C33 C32 C31 119.1(5) . .
C33 C32 H32 120.4 . .
N5 C33 C32 121.4(4) . .
N5 C33 C34 114.1(4) . .
C32 C33 C34 124.4(4) . .
N6 C34 C33 114.8(4) . .
N6 C34 C35 121.4(4) . .
C35 C34 C33 123.7(4) . .
C34 C35 H35 120.9 . .
C36 C35 C34 118.3(5) . .
C36 C35 H35 120.9 . .
C35 C36 H36 119.7 . .
C35 C36 C37 120.6(4) . .
C37 C36 H36 119.7 . .
C36 C37 C38 117.4(4) . .
C36 C37 C39 122.6(4) . .
C38 C37 C39 120.0(5) . .
N6 C38 C37 122.9(4) . .
N6 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
C40 C39 C37 122.0(4) . .
C40 C39 C44 119.5(4) . .
C44 C39 C37 118.5(5) . .
C40A C39 C37 122.0(4) . .
C40A C39 C44A 119.5(4) . .
C44A C39 C37 118.5(5) . .
C41 C42 C43 119.2(4) . .
C41 C42 C48 121.7(5) . .
C43 C42 C48 119.1(4) . .
C41A C42 C43A 119.2(4) . .
C41A C42 C48 121.7(5) . .
C43A C42 C48 119.1(4) . .
C39 C40 H40 120.0 . .
C39 C40 C41 119.9(4) . .
C41 C40 H40 120.0 . .
C42 C41 C40 121.2(5) . .
C42 C41 C46 125.7(6) . .
C40 C41 C46 113.1(5) . .
C42 C43 H43 120.0 . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120.0 . .
C39 C44 C45 124.4(6) . .
C43 C44 C39 120.2(5) . .
C43 C44 C45 115.1(6) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C39 C40A C41A 119.9(4) . .
C39 C40A C46A 126.0(9) . .
C41A C40A C46A 113.9(9) . .
C42 C41A C40A 121.2(5) . .
C42 C41A H41A 119.4 . .
C40A C41A H41A 119.4 . .
C42 C43A C45A 124.8(8) . .
C44A C43A C42 120.0(5) . .
C44A C43A C45A 115.1(8) . .
C39 C44A H44A 119.9 . .
C43A C44A C39 120.2(5) . .
C43A C44A H44A 119.9 . .
C43A C45A H45D 109.5 . .
C43A C45A H45E 109.5 . .
C43A C45A H45F 109.5 . .
H45D C45A H45E 109.5 . .
H45D C45A H45F 109.5 . .
H45E C45A H45F 109.5 . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C40A C46A H46D 109.5 . .
C40A C46A H46E 109.5 . .
C40A C46A H46F 109.5 . .
H46D C46A H46E 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
N7 C47 H47 119.0 . .
N7 C47 C48 122.0(4) . .
C48 C47 H47 119.0 . .
C47 C48 C42 119.2(4) . .
C49 C48 C42 122.0(4) . .
C49 C48 C47 118.8(4) . .
C48 C49 H49 120.1 . .
C48 C49 C50 119.7(5) . .
C50 C49 H49 120.1 . .
C49 C50 H50 120.8 . .
C51 C50 C49 118.3(5) . .
C51 C50 H50 120.8 . .
N7 C51 C50 122.8(4) . .
N7 C51 C52 113.5(4) . .
C50 C51 C52 123.7(4) . .
N8 C52 C51 113.8(4) . .
N8 C52 C53 121.5(4) . .
C53 C52 C51 124.7(4) . .
C52 C53 H53 120.7 . .
C52 C53 C54 118.7(5) . .
C54 C53 H53 120.7 . .
C53 C54 H54 120.0 . .
C55 C54 C53 120.0(5) . .
C55 C54 H54 120.0 . .
C54 C55 H55 120.6 . .
C54 C55 C56 118.8(5) . .
C56 C55 H55 120.6 . .
N8 C56 C55 121.6(5) . .
N8 C56 H56 119.2 . .
C55 C56 H56 119.2 . .
F1 P1 F2 89.0(2) . .
F1 P1 F3 90.3(3) . .
F1 P1 F4 179.0(3) . .
F1 P1 F5 90.6(3) . .
F1 P1 F6 90.7(2) . .
F3 P1 F2 89.06(19) . .
F3 P1 F4 90.5(3) . .
F3 P1 F6 178.5(3) . .
F4 P1 F2 90.4(2) . .
F4 P1 F6 88.6(2) . .
F5 P1 F2 179.5(3) . .
F5 P1 F3 90.73(19) . .
F5 P1 F4 90.1(2) . .
F5 P1 F6 90.4(2) . .
F6 P1 F2 89.8(2) . .
F7 P2 F10 176.9(5) . .
F8 P2 F7 88.3(4) . .
F8 P2 F9 93.1(5) . .
F8 P2 F10 89.6(4) . .
F8 P2 F11 176.2(5) . .
F9 P2 F7 91.4(4) . .
F9 P2 F10 86.4(4) . .
F9 P2 F11 89.0(4) . .
F11 P2 F7 94.8(4) . .
F11 P2 F10 87.4(4) . .
F12 P2 F7 89.7(4) . .
F12 P2 F8 89.2(5) . .
F12 P2 F9 177.5(5) . .
F12 P2 F10 92.6(5) . .
F12 P2 F11 88.6(5) . .
F13 P3 F18 81.1(6) . .
F14 P3 F13 84.5(6) . .
F14 P3 F18 91.7(6) . .
F15 P3 F13 91.6(5) . .
F15 P3 F14 81.7(5) . .
F15 P3 F16 98.8(5) . .
F15 P3 F18 170.6(5) . .
F16 P3 F13 161.3(7) . .
F16 P3 F14 81.8(6) . .
F16 P3 F18 86.7(5) . .
F17 P3 F13 93.1(5) . .
F17 P3 F14 177.1(6) . .
F17 P3 F15 100.0(5) . .
F17 P3 F16 100.3(5) . .
F17 P3 F18 86.4(4) . .
F19 P4 F19 91.49(19) 25_766 26_566
F19 P4 F19 91.48(19) 26_566 27_546
F19 P4 F19 91.47(19) . 3_775
F19 P4 F19 88.52(19) 2_755 27_546
F19 P4 F19 91.47(19) 2_755 3_775
F19 P4 F19 180.0(2) 2_755 26_566
F19 P4 F19 91.49(19) 25_766 27_546
F19 P4 F19 88.51(19) . 27_546
F19 P4 F19 88.52(19) 2_755 25_766
F19 P4 F19 180.0(2) 3_775 27_546
F19 P4 F19 88.53(19) 3_775 25_766
F19 P4 F19 180.0(2) . 25_766
F19 P4 F19 88.51(19) . 26_566
F19 P4 F19 91.48(19) . 2_755
F19 P4 F19 88.52(19) 3_775 26_566
F21 P5 F20 180.0 . .
F22 P5 F20 93.0(4) . .
F22 P5 F20 93.0(4) 3_565 .
F22 P5 F20 93.0(4) 2_665 .
F22 P5 F21 87.0(4) 3_565 .
F22 P5 F21 87.0(4) 2_665 .
F22 P5 F21 87.0(4) . .
F22 P5 F22 119.73(12) 2_665 3_565
F22 P5 F22 119.73(19) . 3_565
F22 P5 F22 119.73(7) . 2_665
F22 P5 F23 57.9(7) 3_565 2_665
F22 P5 F23 62.6(7) . .
F22 P5 F23 62.6(7) 2_665 2_665
F22 P5 F23 177.6(8) 3_565 .
F22 P5 F23 57.9(7) 2_665 .
F22 P5 F23 57.9(7) . 3_565
F22 P5 F23 177.6(7) 2_665 3_565
F22 P5 F23 177.6(7) . 2_665
F22 P5 F23 62.6(7) 3_565 3_565
F23 P5 F20 87.3(3) . .
F23 P5 F20 87.3(3) 2_665 .
F23 P5 F20 87.3(3) 3_565 .
F23 P5 F21 92.7(3) 3_565 .
F23 P5 F21 92.7(3) 2_665 .
F23 P5 F21 92.7(3) . .
F23 P5 F23 119.78(6) . 3_565
F23 P5 F23 119.79(7) 3_565 2_665
F23 P5 F23 119.78(8) . 2_665
P5 F22 F23 59.9(5) . .
F23 F22 P5 62.4(5) 3_565 .
F23 F22 F23 121.6(8) 3_565 .
P5 F23 F22 57.5(5) . .
F22 F23 P5 59.7(5) 2_665 .
F22 F23 F22 116.5(7) 2_665 .
F25 P6 F25 83.6(11) 6_766 .
F25 P6 F26 76.9(7) . .
F25 P6 F26 118.8(12) . 6_766
F25 P6 F26 76.9(7) 6_766 6_766
F25 P6 F26 118.8(12) 6_766 .
F25 P6 F27 102.4(7) . 6_766
F25 P6 F27 161.6(7) . .
F25 P6 F27 102.4(7) 6_766 .
F25 P6 F27 161.6(7) 6_766 6_766
F26 P6 F26 160.3(15) 6_766 .
F26 P6 F27 85.0(7) 6_766 6_766
F26 P6 F27 85.0(7) . .
F26 P6 F27 79.6(10) . 6_766
F26 P6 F27 79.6(10) 6_766 .
F27 P6 F27 77.5(9) 6_766 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.925(4) .
Co1 N2 1.925(3) .
Co1 N3 1.926(4) 3_665
Co1 N4 1.938(4) 3_665
Co1 N5 1.934(4) .
Co1 N6 1.948(3) .
Co2 N7 1.926(4) 3_665
Co2 N7 1.926(4) .
Co2 N7 1.926(4) 2_655
Co2 N8 1.935(4) 2_655
Co2 N8 1.935(4) .
Co2 N8 1.935(4) 3_665
N1 C1 1.340(6) .
N1 C5 1.351(6) .
N2 C6 1.364(5) .
N2 C10 1.347(5) .
N3 Co1 1.926(4) 2_655
N3 C19 1.358(5) .
N3 C23 1.357(5) .
N4 Co1 1.938(3) 2_655
N4 C24 1.362(6) .
N4 C28 1.347(6) .
N5 C29 1.345(6) .
N5 C33 1.355(6) .
N6 C34 1.343(6) .
N6 C38 1.342(5) .
N7 C47 1.360(5) .
N7 C51 1.348(5) .
N8 C52 1.347(6) .
N8 C56 1.346(5) .
C1 H1 0.9500 .
C1 C2 1.381(7) .
C2 H2 0.9500 .
C2 C3 1.377(7) .
C3 H3 0.9500 .
C3 C4 1.401(7) .
C4 H4 0.9500 .
C4 C5 1.379(6) .
C5 C6 1.466(6) .
C6 C7 1.363(7) .
C7 H7 0.9500 .
C7 C8 1.389(8) .
C8 H8 0.9500 .
C8 C9 1.379(7) .
C9 C10 1.381(6) .
C9 C11 1.501(6) .
C10 H10 0.9500 .
C11 C12 1.350(7) .
C11 C16 1.370(8) .
C12 C13 1.397(8) .
C12 C17 1.519(10) .
C13 H13 0.9500 .
C13 C14 1.364(8) .
C14 C15 1.390(7) .
C14 C20 1.482(6) .
C15 C16 1.409(8) .
C15 C18 1.467(11) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 0.9500 .
C19 C20 1.391(6) .
C20 C21 1.402(6) .
C21 H21 0.9500 .
C21 C22 1.376(7) .
C22 H22 0.9500 .
C22 C23 1.385(7) .
C23 C24 1.471(6) .
C24 C25 1.392(6) .
C25 H25 0.9500 .
C25 C26 1.372(7) .
C26 H26 0.9500 .
C26 C27 1.376(8) .
C27 H27 0.9500 .
C27 C28 1.400(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.366(8) .
C30 H30 0.9500 .
C30 C31 1.383(9) .
C31 H31 0.9500 .
C31 C32 1.397(8) .
C32 H32 0.9500 .
C32 C33 1.384(7) .
C33 C34 1.450(6) .
C34 C35 1.406(6) .
C35 H35 0.9500 .
C35 C36 1.385(7) .
C36 H36 0.9500 .
C36 C37 1.385(7) .
C37 C38 1.394(6) .
C37 C39 1.478(6) .
C38 H38 0.9500 .
C39 C40 1.380(7) .
C39 C44 1.401(6) .
C39 C40A 1.380(7) .
C39 C44A 1.401(6) .
C42 C41 1.375(7) .
C42 C43 1.400(8) .
C42 C41A 1.375(7) .
C42 C43A 1.400(8) .
C42 C48 1.485(6) .
C40 H40 0.9500 .
C40 C41 1.389(7) .
C41 C46 1.590(12) .
C43 H43 0.9500 .
C43 C44 1.384(7) .
C44 C45 1.516(12) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C40A C41A 1.389(7) .
C40A C46A 1.514(16) .
C41A H41A 0.9500 .
C43A C44A 1.384(7) .
C43A C45A 1.563(13) .
C44A H44A 0.9500 .
C45A H45D 0.9800 .
C45A H45E 0.9800 .
C45A H45F 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C47 H47 0.9500 .
C47 C48 1.402(6) .
C48 C49 1.371(7) .
C49 H49 0.9500 .
C49 C50 1.406(7) .
C50 H50 0.9500 .
C50 C51 1.381(6) .
C51 C52 1.470(6) .
C52 C53 1.379(6) .
C53 H53 0.9500 .
C53 C54 1.387(8) .
C54 H54 0.9500 .
C54 C55 1.371(8) .
C55 H55 0.9500 .
C55 C56 1.384(7) .
C56 H56 0.9500 .
P1 F1 1.574(4) .
P1 F2 1.612(3) .
P1 F3 1.585(3) .
P1 F4 1.585(4) .
P1 F5 1.580(3) .
P1 F6 1.592(3) .
P2 F7 1.570(6) .
P2 F8 1.550(7) .
P2 F9 1.562(6) .
P2 F10 1.586(7) .
P2 F11 1.568(7) .
P2 F12 1.532(7) .
P3 F13 1.580(8) .
P3 F14 1.556(8) .
P3 F15 1.532(7) .
P3 F16 1.548(7) .
P3 F17 1.479(6) .
P3 F18 1.583(8) .
P4 F19 1.579(3) .
P4 F19 1.579(3) 27_546
P4 F19 1.579(3) 25_766
P4 F19 1.579(3) 2_755
P4 F19 1.579(3) 3_775
P4 F19 1.579(3) 26_566
P5 F20 1.586(5) .
P5 F21 1.579(6) .
P5 F22 1.484(7) 3_565
P5 F22 1.484(8) 2_665
P5 F22 1.484(8) .
P5 F23 1.523(7) .
P5 F23 1.523(8) 3_565
P5 F23 1.523(7) 2_665
F22 F23 1.455(17) 3_565
F22 F23 1.563(16) .
F23 F22 1.455(17) 2_665
P6 F25 1.503(8) 6_766
P6 F25 1.503(8) .
P6 F26 1.523(10) 6_766
P6 F26 1.523(10) .
P6 F27 1.542(8) 6_766
P6 F27 1.542(8) .
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_4
Co1 N1 C1 C2 177.5(5) . .
Co1 N1 C5 C4 -179.0(4) . .
Co1 N1 C5 C6 1.6(6) . .
Co1 N2 C6 C5 7.7(5) . .
Co1 N2 C6 C7 -174.1(5) . .
Co1 N2 C10 C9 174.5(4) . .
Co1 N3 C19 C20 178.3(3) 2_655 .
Co1 N3 C23 C22 -177.1(3) 2_655 .
Co1 N3 C23 C24 3.8(4) 2_655 .
Co1 N4 C24 C23 9.2(4) 2_655 .
Co1 N4 C24 C25 -168.4(3) 2_655 .
Co1 N4 C28 C27 167.3(3) 2_655 .
Co1 N5 C29 C30 173.2(5) . .
Co1 N5 C33 C32 -173.5(4) . .
Co1 N5 C33 C34 7.8(5) . .
Co1 N6 C34 C33 6.8(5) . .
Co1 N6 C34 C35 -171.5(4) . .
Co1 N6 C38 C37 169.0(3) . .
Co2 N7 C47 C48 171.2(3) . .
Co2 N7 C51 C50 -171.2(4) . .
Co2 N7 C51 C52 9.3(5) . .
Co2 N8 C52 C51 2.4(5) . .
Co2 N8 C52 C53 -178.3(4) . .
Co2 N8 C56 C55 178.3(4) . .
N1 C1 C2 C3 0.5(11) . .
N1 C5 C6 N2 -6.0(7) . .
N1 C5 C6 C7 175.8(6) . .
N2 C6 C7 C8 0.1(11) . .
N3 C19 C20 C21 -1.2(7) . .
N3 C23 C24 N4 -8.5(5) . .
N3 C23 C24 C25 169.0(4) . .
N4 C24 C25 C26 -1.3(7) . .
N5 C29 C30 C31 -0.5(10) . .
N5 C33 C34 N6 -9.7(6) . .
N5 C33 C34 C35 168.6(5) . .
N6 C34 C35 C36 0.7(8) . .
N7 C47 C48 C42 -180(56) . .
N7 C47 C48 C49 -0.7(7) . .
N7 C51 C52 N8 -7.7(6) . .
N7 C51 C52 C53 173.0(5) . .
N8 C52 C53 C54 0.4(9) . .
C1 N1 C5 C4 -2.4(8) . .
C1 N1 C5 C6 178.2(5) . .
C1 C2 C3 C4 -1.2(11) . .
C2 C3 C4 C5 0.2(10) . .
C3 C4 C5 N1 1.7(9) . .
C3 C4 C5 C6 -179.0(6) . .
C4 C5 C6 N2 174.6(5) . .
C4 C5 C6 C7 -3.6(10) . .
C5 N1 C1 C2 1.3(9) . .
C5 C6 C7 C8 178.0(7) . .
C6 N2 C10 C9 0.5(7) . .
C6 C7 C8 C9 -1.7(13) . .
C7 C8 C9 C10 2.7(11) . .
C7 C8 C9 C11 -179.9(7) . .
C8 C9 C10 N2 -2.2(8) . .
C8 C9 C11 C12 -84.1(8) . .
C8 C9 C11 C16 96.8(8) . .
C9 C11 C12 C13 -176.5(6) . .
C9 C11 C12 C17 -1.8(12) . .
C10 N2 C6 C5 -177.6(4) . .
C10 N2 C6 C7 0.6(8) . .
C10 C9 C11 C12 93.2(7) . .
C10 C9 C11 C16 -85.9(7) . .
C11 C9 C10 N2 -179.6(4) . .
C11 C12 C13 C14 -2.7(12) . .
C12 C11 C16 C15 -1.0(12) . .
C12 C13 C14 C15 1.1(11) . .
C13 C14 C15 C16 0.6(11) . .
C13 C14 C20 C19 135.5(6) . .
C13 C14 C20 C21 -43.5(7) . .
C14 C15 C16 C11 -0.6(13) . .
C15 C14 C20 C19 -46.5(8) . .
C15 C14 C20 C21 134.5(6) . .
C16 C11 C12 C13 2.6(11) . .
C16 C11 C12 C17 177.2(10) . .
C17 C12 C13 C14 -177.4(9) . .
C19 N3 C23 C22 0.8(6) . .
C19 C20 C21 C22 0.2(7) . .
C20 C14 C15 C16 -177.4(7) . .
C20 C14 C15 C18 0.0(15) . .
C20 C21 C22 C23 1.2(8) . .
C21 C22 C23 N3 -1.7(7) . .
C21 C22 C23 C24 177.3(5) . .
C22 C23 C24 N4 172.4(4) . .
C22 C23 C24 C25 -10.1(7) . .
C23 N3 C19 C20 0.7(6) . .
C24 N4 C28 C27 -1.8(6) . .
C24 C25 C26 C27 0.5(7) . .
C25 C26 C27 C28 -0.4(8) . .
C26 C27 C28 N4 1.0(7) . .
C28 N4 C24 C25 1.9(6) . .
C29 N5 C33 C32 0.8(7) . .
C29 N5 C33 C34 -177.9(4) . .
C29 C30 C31 C32 0.6(11) . .
C30 C31 C32 C33 -0.1(11) . .
C31 C32 C33 N5 -0.7(9) . .
C31 C32 C33 C34 177.9(6) . .
C32 C33 C34 N6 171.6(5) . .
C32 C33 C34 C35 -10.1(8) . .
C33 N5 C29 C30 -0.3(8) . .
C33 C34 C35 C36 -177.4(5) . .
C34 N6 C38 C37 -1.0(6) . .
C34 C35 C36 C37 0.0(8) . .
C35 C36 C37 C38 -1.1(7) . .
C35 C36 C37 C39 177.4(5) . .
C36 C37 C38 N6 1.6(7) . .
C36 C37 C39 C40 121.5(6) . .
C36 C37 C39 C44 -58.1(7) . .
C36 C37 C39 C40A 121.5(6) . .
C36 C37 C39 C44A -58.1(7) . .
C37 C39 C40 C41 -178.7(5) . .
C37 C39 C44 C43 179.6(5) . .
C37 C39 C44 C45 -7.5(12) . .
C37 C39 C40A C41A -178.7(5) . .
C37 C39 C40A C46A -4.1(19) . .
C37 C39 C44A C43A 179.6(5) . .
C38 N6 C34 C33 178.1(4) . .
C38 N6 C34 C35 -0.3(6) . .
C38 C37 C39 C40 -60.1(6) . .
C38 C37 C39 C44 120.3(5) . .
C38 C37 C39 C40A -60.1(6) . .
C38 C37 C39 C44A 120.3(5) . .
C39 C37 C38 N6 -176.9(4) . .
C39 C40 C41 C42 0.1(9) . .
C39 C40 C41 C46 178.1(8) . .
C39 C40A C41A C42 0.1(9) . .
C42 C43 C44 C39 -1.8(8) . .
C42 C43 C44 C45 -175.3(9) . .
C42 C43A C44A C39 -1.8(8) . .
C40 C39 C44 C43 0.0(8) . .
C40 C39 C44 C45 172.9(10) . .
C41 C42 C43 C44 2.6(8) . .
C41 C42 C48 C47 -64.6(7) . .
C41 C42 C48 C49 116.2(6) . .
C43 C42 C41 C40 -1.8(9) . .
C43 C42 C41 C46 -179.6(9) . .
C43 C42 C48 C47 116.3(6) . .
C43 C42 C48 C49 -62.9(7) . .
C44 C39 C40 C41 0.8(8) . .
C40A C39 C44A C43A 0.0(8) . .
C41A C42 C43A C44A 2.6(8) . .
C41A C42 C43A C45A -174.0(11) . .
C41A C42 C48 C47 -64.6(7) . .
C41A C42 C48 C49 116.2(6) . .
C43A C42 C41A C40A -1.8(9) . .
C43A C42 C48 C47 116.3(6) . .
C43A C42 C48 C49 -62.9(7) . .
C44A C39 C40A C41A 0.8(8) . .
C44A C39 C40A C46A 175.4(18) . .
C45A C43A C44A C39 175.2(10) . .
C46A C40A C41A C42 -175.1(17) . .
C47 N7 C51 C50 2.0(6) . .
C47 N7 C51 C52 -177.5(4) . .
C47 C48 C49 C50 1.5(8) . .
C48 C42 C41 C40 179.1(5) . .
C48 C42 C41 C46 1.3(12) . .
C48 C42 C43 C44 -178.3(5) . .
C48 C42 C41A C40A 179.1(5) . .
C48 C42 C43A C44A -178.3(5) . .
C48 C42 C43A C45A 5.1(13) . .
C48 C49 C50 C51 -0.6(8) . .
C49 C50 C51 N7 -1.2(7) . .
C49 C50 C51 C52 178.2(5) . .
C50 C51 C52 N8 172.8(4) . .
C50 C51 C52 C53 -6.5(8) . .
C51 N7 C47 C48 -1.0(6) . .
C52 N8 C56 C55 1.5(7) . .
C52 C53 C54 C55 -0.2(12) . .
C53 C54 C55 C56 0.6(11) . .
C54 C55 C56 N8 -1.2(9) . .
C56 N8 C52 C53 -1.1(7) . .
P5 F22 F23 F22 9.6(10) . 2_665
F20 P5 F22 F23 85.4(5) . .
F20 P5 F22 F23 -85.0(6) . 3_565
F20 P5 F23 F22 95.2(6) . 2_665
F20 P5 F23 F22 -94.8(5) . .
F21 P5 F22 F23 95.0(6) . 3_565
F21 P5 F22 F23 -94.6(5) . .
F21 P5 F23 F22 -84.8(6) . 2_665
F21 P5 F23 F22 85.2(5) . .
F22 P5 F22 F23 -179(72) 3_565 .
F22 P5 F22 F23 180(72) 2_665 3_565
F22 P5 F22 F23 -9.7(10) 2_665 .
F22 P5 F22 F23 10.2(11) 3_565 3_565
F22 P5 F23 F22 170.0(11) 2_665 .
F22 P5 F23 F22 -170.0(11) . 2_665
F23 P5 F22 F23 -170.4(10) . 3_565
F23 P5 F22 F23 170.4(10) 3_565 .
F23 P5 F23 F22 -179(72) 3_565 2_665
F23 P5 F23 F22 -9.4(10) 3_565 .
F23 P5 F23 F22 9.8(11) 2_665 2_665
F23 P5 F23 F22 180(72) 2_665 .
F23 F22 F23 P5 10.0(10) 3_565 .
F23 F22 F23 F22 20(2) 3_565 2_665
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.8658 86916 13892
2 0.1342 86800 13892
