#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:10:50 +0300 (Sat, 06 May 2017) $
#$Revision: 196451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042363.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_7042363
loop_
_publ_author_name
'Bennington, Michael S.'
'Feltham, Humphrey L. C.'
'Buxton, Zoë J'
'White, Nicholas G.'
'Brooker, Sally'
_publ_section_title
;
 Tuneable reversible redox of cobalt(iii) carbazole complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4696
_journal_page_last               4710
_journal_paper_doi               10.1039/c7dt00295e
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C76 H76 Co1 N14, B F4'
_chemical_formula_sum            'C76 H76 B Co F4 N14'
_chemical_formula_weight         1331.27
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-10-17 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.32274(18)
_cell_length_b                   16.32274(18)
_cell_length_c                   13.22212(18)
_cell_measurement_reflns_used    11029
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.2
_cell_measurement_theta_min      5.08
_cell_volume                     3522.79(7)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19255
_diffrn_reflns_theta_full        74.699
_diffrn_reflns_theta_max         76.224
_diffrn_reflns_theta_min         3.342
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3664
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0001658
_refine_ls_shift/su_mean         0.0000220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.436E+04 0.730E+04 0.494E+04 0.235E+04 714. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1809
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1809
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3191
_reflns_number_total             3681
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0673
_oxford_refine_ls_scale          4.52(15)
_oxford_reflns_number_all        3664
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt00295e2.cif
_cod_data_source_block           NGW201317_compound1
_cod_depositor_comments
'Adding full bibliography for 7042363--7042366.cif.'
_cod_original_cell_volume        3522.79(5)
_cod_original_sg_symbol_H-M      'P 4/n '
_cod_original_formula_sum        'C76 H76 B1 Co1 F4 N14'
_cod_database_code               7042363
_iucr_refine_instructions_details_constraints
;
#
# Punched on 02/07/16 at 14:46:30
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  72,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  21,X'S) H   ( 213,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 223,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 232,X'S) H   ( 231,X'S) H   ( 233,X'S) 
END    
;
_iucr_refine_instructions_details_restraints
;                                                                        
#
# Punched on 02/07/16 at 14:46:30
#
#LIST     16                                                                    
DIST 1.40, 0.01 = B(1) TO F(11), B(1) TO F(12) 
CONT B(2) TO F(21), B(2) TO F(22) 
ANGL 109, 1 = F(11) TO B(1) TO F(12) 
CONT F(21) TO B(2) TO F(22) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = B(1) TO F(12,2) 
U(IJ) .0, 0.04000 = B(1) TO F(12,4) 
U(IJ) .0, 0.04000 = B(1) TO F(12,3) 
U(IJ) .0, 0.04000 = B(1) TO F(11) 
U(IJ) .0, 0.04000 = B(1) TO F(12) 
U(IJ) .0, 0.04000 = F(11) TO F(21,3,1,0,0,1) 
U(IJ) .0, 0.04000 = F(21) TO B(2) 
U(IJ) .0, 0.04000 = B(2) TO F(22,3) 
U(IJ) .0, 0.04000 = B(2) TO F(22,2) 
U(IJ) .0, 0.04000 = B(2) TO F(22,4) 
U(IJ) .0, 0.04000 = B(2) TO F(22) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = B(1) TO F(12,2) 
VIBR .0, 0.00200 = B(1) TO F(12,4) 
VIBR .0, 0.00200 = B(1) TO F(12,3) 
VIBR .0, 0.00200 = B(1) TO F(11) 
VIBR .0, 0.00200 = B(1) TO F(12) 
VIBR .0, 0.00500 = F(12,4) TO F(12,2) 
VIBR .0, 0.00500 = F(12,3) TO F(12,2) 
VIBR .0, 0.00500 = F(12,3) TO F(12,4) 
VIBR .0, 0.00500 = F(11) TO F(12,2) 
VIBR .0, 0.00500 = F(11) TO F(12,4) 
VIBR .0, 0.00500 = F(11) TO F(12,3) 
VIBR .0, 0.00500 = F(12) TO F(12,2) 
VIBR .0, 0.00500 = F(12) TO F(12,4) 
VIBR .0, 0.00500 = F(12) TO F(12,3) 
VIBR .0, 0.00500 = F(12) TO F(11) 
VIBR .0, 0.00200 = F(11) TO F(21,3,1,0,0,1) 
VIBR .0, 0.00500 = B(1) TO F(21,3,1,0,0,1) 
VIBR .0, 0.00200 = F(21) TO B(2) 
VIBR .0, 0.00500 = B(2) TO F(11,1,1,0,0,-1) 
VIBR .0, 0.00200 = B(2) TO F(22,3) 
VIBR .0, 0.00200 = B(2) TO F(22,2) 
VIBR .0, 0.00200 = B(2) TO F(22,4) 
VIBR .0, 0.00200 = B(2) TO F(22) 
VIBR .0, 0.00500 = F(22,3) TO F(21) 
VIBR .0, 0.00500 = F(22,2) TO F(21) 
VIBR .0, 0.00500 = F(22,2) TO F(22,3) 
VIBR .0, 0.00500 = F(22,4) TO F(21) 
VIBR .0, 0.00500 = F(22,4) TO F(22,3) 
VIBR .0, 0.00500 = F(22,4) TO F(22,2) 
VIBR .0, 0.00500 = F(22) TO F(21) 
VIBR .0, 0.00500 = F(22) TO F(22,3) 
VIBR .0, 0.00500 = F(22) TO F(22,2) 
VIBR .0, 0.00500 = F(22) TO F(22,4) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y+1/2,x,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-z
y,-x+1/2,z
-y,x+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C 0.5853(3) 0.5059(3) -0.2482(3) 0.0515 1.0000 Uani . . .
C2 C 0.5021(3) 0.5025(4) -0.2667(3) 0.0645 1.0000 Uani . . .
C3 C 0.4490(3) 0.5380(3) -0.1975(4) 0.0543 1.0000 Uani . . .
C4 C 0.4781(3) 0.5727(2) -0.1120(3) 0.0470 1.0000 Uani . . .
C5 C 0.5620(3) 0.5761(2) -0.0935(3) 0.0429 1.0000 Uani . . .
C6 C 0.6163(2) 0.54322(19) -0.1629(2) 0.0318 1.0000 Uani . . .
C7 C 0.7081(2) 0.5455(2) -0.1425(2) 0.0335 1.0000 Uani . . .
N8 N 0.72970(16) 0.48691(16) -0.06388(19) 0.0284 1.0000 Uani . . .
N9 N 0.73043(15) 0.40794(15) -0.08739(19) 0.0266 1.0000 Uani . . .
N10 N 0.7456(2) 0.36906(14) -0.00061(16) 0.0232 1.0000 Uani . . .
C11 C 0.7437(2) 0.50007(17) 0.0352(2) 0.0292 1.0000 Uani . . .
C12 C 0.7544(2) 0.42338(17) 0.0772(2) 0.0258 1.0000 Uani . . .
C13 C 0.76447(18) 0.39898(17) 0.1813(2) 0.0268 1.0000 Uani . . .
C14 C 0.77373(18) 0.45797(19) 0.2583(2) 0.0287 1.0000 Uani . . .
C15 C 0.77353(19) 0.4366(2) 0.3612(2) 0.0308 1.0000 Uani . . .
C16 C 0.76366(19) 0.35411(19) 0.3870(2) 0.0289 1.0000 Uani . . .
C17 C 0.7554(2) 0.29394(17) 0.3123(2) 0.0264 1.0000 Uani . . .
C18 C 0.75736(18) 0.31679(16) 0.20809(19) 0.0234 1.0000 Uani . . .
N19 N 0.7500 0.2500 0.1458(2) 0.0251 1.0000 Uani S T .
C20 C 0.7804(2) 0.5010(2) 0.4444(2) 0.0362 1.0000 Uani . . .
C21 C 0.6988(3) 0.5019(3) 0.5046(3) 0.0500 1.0000 Uani . . .
C22 C 0.7946(3) 0.5877(2) 0.4017(3) 0.0438 1.0000 Uani . . .
C23 C 0.8504(3) 0.4805(3) 0.5162(3) 0.0495 1.0000 Uani . . .
Co1 Co 0.7500 0.2500 0.0000 0.0203 1.0000 Uani S T .
B1 B 0.7500 0.7500 0.0503(10) 0.0966 0.7500 Uani DS TU 1
F11 F 0.7500 0.7500 -0.0556(9) 0.1122 0.7500 Uani DS TU 1
F12 F 0.6899(5) 0.6955(5) 0.0775(8) 0.1293 0.5625 Uani D U 1
H11 H 0.6225 0.4826 -0.2968 0.0643 1.0000 Uiso R . .
H21 H 0.4839 0.4797 -0.3266 0.0815 1.0000 Uiso R . .
H31 H 0.3912 0.5380 -0.2107 0.0661 1.0000 Uiso R . .
H41 H 0.4403 0.5961 -0.0631 0.0607 1.0000 Uiso R . .
H51 H 0.5824 0.6000 -0.0319 0.0534 1.0000 Uiso R . .
H72 H 0.7235 0.5992 -0.1186 0.0426 1.0000 Uiso R . .
H71 H 0.7389 0.5320 -0.2011 0.0430 1.0000 Uiso R . .
H111 H 0.7457 0.5529 0.0660 0.0368 1.0000 Uiso R . .
H141 H 0.7798 0.5146 0.2408 0.0344 1.0000 Uiso R . .
H161 H 0.7624 0.3384 0.4555 0.0361 1.0000 Uiso R . .
H213 H 0.7026 0.5450 0.5541 0.0775 1.0000 Uiso R . .
H211 H 0.6916 0.4493 0.5367 0.0772 1.0000 Uiso R . .
H212 H 0.6551 0.5148 0.4569 0.0772 1.0000 Uiso R . .
H221 H 0.7997 0.6252 0.4563 0.0692 1.0000 Uiso R . .
H223 H 0.8441 0.5875 0.3614 0.0689 1.0000 Uiso R . .
H222 H 0.7478 0.6032 0.3581 0.0683 1.0000 Uiso R . .
H232 H 0.8524 0.5198 0.5710 0.0785 1.0000 Uiso R . .
H231 H 0.8419 0.4254 0.5433 0.0780 1.0000 Uiso R . .
H233 H 0.9015 0.4833 0.4763 0.0784 1.0000 Uiso R . .
F21 F 0.7500 0.7500 -0.183(2) 0.1110 0.2500 Uani DS TU 2
B2 B 0.7500 0.7500 -0.288(2) 0.1160 0.2500 Uani DS TU 2
F22 F 0.6862(12) 0.6988(14) -0.3204(16) 0.1106 0.1875 Uani D U 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C6 . 121.6(4) yes
C2 . C1 H11 . 119.0 no
C6 . C1 H11 . 119.4 no
C1 . C2 C3 . 118.7(4) yes
C1 . C2 H21 . 119.0 no
C3 . C2 H21 . 122.2 no
C2 . C3 C4 . 120.5(4) yes
C2 . C3 H31 . 119.6 no
C4 . C3 H31 . 119.9 no
C3 . C4 C5 . 120.7(4) yes
C3 . C4 H41 . 119.9 no
C5 . C4 H41 . 119.5 no
C4 . C5 C6 . 119.8(4) yes
C4 . C5 H51 . 120.4 no
C6 . C5 H51 . 119.8 no
C5 . C6 C1 . 118.6(4) yes
C5 . C6 C7 . 120.2(3) yes
C1 . C6 C7 . 121.1(3) yes
C6 . C7 N8 . 110.4(3) yes
C6 . C7 H72 . 109.8 no
N8 . C7 H72 . 107.4 no
C6 . C7 H71 . 111.8 no
N8 . C7 H71 . 107.5 no
H72 . C7 H71 . 109.8 no
C7 . N8 N9 . 118.3(2) yes
C7 . N8 C11 . 129.1(3) yes
N9 . N8 C11 . 112.4(2) yes
N8 . N9 N10 . 105.2(2) yes
N9 . N10 C12 . 111.0(2) yes
N9 . N10 Co1 . 119.06(18) yes
C12 . N10 Co1 . 129.92(18) yes
N8 . C11 C12 . 105.5(2) yes
N8 . C11 H111 . 124.3 no
C12 . C11 H111 . 130.1 no
C11 . C12 N10 . 105.8(2) yes
C11 . C12 C13 . 130.4(3) yes
N10 . C12 C13 . 123.5(2) yes
C12 . C13 C14 . 120.9(3) yes
C12 . C13 C18 . 120.0(3) yes
C14 . C13 C18 . 118.9(3) yes
C13 . C14 C15 . 122.0(3) yes
C13 . C14 H141 . 119.7 no
C15 . C14 H141 . 118.3 no
C14 . C15 C16 . 118.4(3) yes
C14 . C15 C20 . 121.8(3) yes
C16 . C15 C20 . 119.8(3) yes
C15 . C16 C17 . 121.0(3) yes
C15 . C16 H161 . 120.0 no
C17 . C16 H161 . 119.0 no
C17 5_655 C17 C16 . 135.13(16) yes
C17 5_655 C17 C18 . 105.18(15) yes
C16 . C17 C18 . 119.7(3) yes
C17 . C18 C13 . 120.0(2) yes
C17 . C18 N19 . 111.7(2) yes
C13 . C18 N19 . 128.3(2) yes
C18 5_655 N19 C18 . 106.2(3) yes
C18 5_655 N19 Co1 . 126.91(15) yes
C18 . N19 Co1 . 126.91(15) yes
C15 . C20 C21 . 108.3(3) yes
C15 . C20 C22 . 112.3(3) yes
C21 . C20 C22 . 108.0(3) yes
C15 . C20 C23 . 110.7(3) yes
C21 . C20 C23 . 109.1(3) yes
C22 . C20 C23 . 108.5(3) yes
C20 . C21 H213 . 107.4 no
C20 . C21 H211 . 108.8 no
H213 . C21 H211 . 111.0 no
C20 . C21 H212 . 107.4 no
H213 . C21 H212 . 109.2 no
H211 . C21 H212 . 112.9 no
C20 . C22 H221 . 109.1 no
C20 . C22 H223 . 109.0 no
H221 . C22 H223 . 110.3 no
C20 . C22 H222 . 109.4 no
H221 . C22 H222 . 110.2 no
H223 . C22 H222 . 108.9 no
C20 . C23 H232 . 110.3 no
C20 . C23 H231 . 108.9 no
H232 . C23 H231 . 109.9 no
C20 . C23 H233 . 106.9 no
H232 . C23 H233 . 109.8 no
H231 . C23 H233 . 110.9 no
N10 . Co1 N10 4_565 90.001 yes
N10 . Co1 N10 5_655 179.52(12) yes
N10 4_565 Co1 N10 5_655 90.001 yes
N10 . Co1 N10 8_645 90.001 yes
N10 4_565 Co1 N10 8_645 179.52(12) yes
N10 5_655 Co1 N10 8_645 90.001 yes
N10 . Co1 N19 . 90.24(6) yes
N10 4_565 Co1 N19 . 89.76(6) yes
N10 5_655 Co1 N19 . 90.24(6) yes
N10 8_645 Co1 N19 . 89.76(6) yes
N10 . Co1 N19 4_565 89.76(6) yes
N10 4_565 Co1 N19 4_565 90.24(6) yes
N10 5_655 Co1 N19 4_565 89.76(6) yes
N10 8_645 Co1 N19 4_565 90.24(6) yes
N19 . Co1 N19 4_565 179.994 yes
F12 3_655 B1 F12 7_565 149.6(12) yes
F12 3_655 B1 F12 5_665 86.1(3) yes
F12 7_565 B1 F12 5_665 86.1(3) yes
F12 3_655 B1 F11 . 105.2(6) yes
F12 7_565 B1 F11 . 105.2(6) yes
F12 5_665 B1 F11 . 105.2(6) yes
F12 3_655 B1 F12 . 86.1(3) yes
F12 7_565 B1 F12 . 86.1(3) yes
F12 5_665 B1 F12 . 149.6(12) yes
F11 . B1 F12 . 105.2(6) yes
F22 7_565 B2 F22 3_655 144.6(18) yes
F22 7_565 B2 F22 5_665 84.7(5) yes
F22 3_655 B2 F22 5_665 84.7(5) yes
F22 7_565 B2 F21 . 107.7(9) yes
F22 3_655 B2 F21 . 107.7(9) yes
F22 5_665 B2 F21 . 107.7(9) yes
F22 7_565 B2 F22 . 84.7(5) yes
F22 3_655 B2 F22 . 84.7(5) yes
F22 5_665 B2 F22 . 144.6(18) yes
F21 . B2 F22 . 107.7(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.382(6) yes
C1 C6 . 1.377(5) yes
C1 H11 . 0.962 no
C2 C3 . 1.388(7) yes
C2 H21 . 0.923 no
C3 C4 . 1.350(6) yes
C3 H31 . 0.960 no
C4 C5 . 1.392(6) yes
C4 H41 . 0.972 no
C5 C6 . 1.385(5) yes
C5 H51 . 0.962 no
C6 C7 . 1.522(5) yes
C7 N8 . 1.456(4) yes
C7 H72 . 0.965 no
C7 H71 . 0.950 no
N8 N9 . 1.326(4) yes
N8 C11 . 1.348(4) yes
N9 N10 . 1.334(3) yes
N10 C12 . 1.366(3) yes
N10 Co1 . 1.945(2) yes
C11 C12 . 1.380(4) yes
C11 H111 . 0.955 no
C12 C13 . 1.442(4) yes
C13 C14 . 1.410(4) yes
C13 C18 . 1.393(4) yes
C14 C15 . 1.404(4) yes
C14 H141 . 0.958 no
C15 C16 . 1.398(4) yes
C15 C20 . 1.525(4) yes
C16 C17 . 1.399(4) yes
C16 H161 . 0.942 no
C17 C17 5_655 1.445(5) yes
C17 C18 . 1.428(3) yes
C18 N19 . 1.372(3) yes
N19 Co1 . 1.928(3) yes
C20 C21 . 1.551(6) yes
C20 C22 . 1.541(5) yes
C20 C23 . 1.523(6) yes
C21 H213 . 0.963 no
C21 H211 . 0.964 no
C21 H212 . 0.975 no
C22 H221 . 0.950 no
C22 H223 . 0.967 no
C22 H222 . 0.990 no
C23 H232 . 0.969 no
C23 H231 . 0.978 no
C23 H233 . 0.989 no
B1 F12 3_655 1.372(6) yes
B1 F12 7_565 1.372(6) yes
B1 F12 5_665 1.372(6) yes
B1 F11 . 1.400(9) yes
B1 F12 . 1.372(6) yes
F21 B2 . 1.397(10) yes
B2 F22 7_565 1.401(9) yes
B2 F22 3_655 1.401(9) yes
B2 F22 5_665 1.401(9) yes
B2 F22 . 1.401(9) yes
loop_
_oxford_twin_element_scale_factors
0.655(3)
0.345(3)
