#------------------------------------------------------------------------------
#$Date: 2025-09-30 05:07:14 +0300 (Tue, 30 Sep 2025) $
#$Revision: 302308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250915.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_7250915
loop_
_publ_author_name
'Soejima, Keita'
'Sekine, Yoshihiro'
'Miyake, Kanta'
'Kiba, Kota'
'Yamaguchi, Yuito'
'Zenno, Hikaru'
'Hayami, Shinya'
_publ_section_title
;
 Observation of spin-crossover behaviour in Co(ii)-terpyridine complexes
 possessing π-conjugated substations
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              35892
_journal_page_last               35898
_journal_paper_doi               10.1039/D4RA08657K
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C66 H38 Co N6, 3(C H Cl3), 2(B F4)'
_chemical_formula_sum            'C69 H41 B2 Cl9 Co F8 N6'
_chemical_formula_weight         1505.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-05 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.877(2)
_cell_angle_beta                 105.286(2)
_cell_angle_gamma                99.921(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9464(2)
_cell_length_b                   17.5374(3)
_cell_length_c                   18.3393(3)
_cell_measurement_reflns_used    18018
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.3390
_cell_measurement_theta_min      2.0360
_cell_volume                     3151.14(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  34.50   0.50   44.72    --   20.00  54.00  75.99   91
  2  ω     44.00 109.00   0.50   44.72    --   20.00  54.00  75.99  130
  3  ω    -73.00  11.00   0.50   44.72    --   20.00  54.00 -30.00  168
  4  ω     16.00  42.00   0.50   44.72    --   20.00  54.00 -30.00   52
  5  ω     68.00 106.00   0.50   44.72    --   20.00  54.00 -30.00   76
  6  ω    -74.00 107.50   0.50   44.72    --   20.00  54.00-150.00  363
  7  ω    -74.00 -49.00   0.50   44.72    --   20.00  54.00 145.96   50
  8  ω    -71.00  57.00   0.50   44.72    --   20.00  54.00 -90.00  256
  9  ω    -70.00  11.00   0.50   44.72    --   20.00  54.00  30.00  162
 10  ω     81.00 106.00   0.50   44.72    --   20.00  54.00  30.00   50
 11  ω    -65.00   0.50   0.50   44.72    --   20.00  54.00   0.00  131
 12  ω    -73.00   0.00   0.50   44.72    --   20.00  54.00 120.00  146
 13  ω    -66.00  29.50   0.50   44.72    --   20.00  54.00-180.00  191
 14  ω    -68.00 -41.00   0.50   44.72    --   20.00  54.00-120.00   54
 15  ω     -7.00  18.00   0.50   44.72    --   20.00  54.00-120.00   50
 16  ω     79.00 105.00   0.50   44.72    --   20.00  54.00-120.00   52
 17  ω    -66.00  46.50   0.50   44.72    --   20.00  54.00 -60.00  225
 18  ω    -67.00 -41.00   0.50   44.72    --   20.00  54.00  75.99   52
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0405501000
_diffrn_orient_matrix_UB_12      -0.0405485000
_diffrn_orient_matrix_UB_13      -0.0212937000
_diffrn_orient_matrix_UB_21      0.0158889000
_diffrn_orient_matrix_UB_22      -0.0097137000
_diffrn_orient_matrix_UB_23      0.0358658000
_diffrn_orient_matrix_UB_31      -0.0543331000
_diffrn_orient_matrix_UB_32      0.0127056000
_diffrn_orient_matrix_UB_33      0.0084870000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53048
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             1518
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0472
_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)+(0.0331P)²+4.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10055
_reflns_number_total             12781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra08657k2.cif
_cod_data_source_block           241024_co(pyrene-terpy)(bf4)
_cod_original_cell_volume        3151.13(10)
_cod_database_code               7250915
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C Co H B F N'
_chemical_oxdiff_usercomment     100K
_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_ac4_digest_frames
;
017e7cfce4e94bec7b4ef9aa474d5928ed02299914e
;
_diffrn_oxdiff_ac4_digest_hkl
;
0139d5a9f99e9873ece776c034a1c51e8a9675
;
_reflns_odcompleteness_completeness 99.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C67(H67), C68(H68), C69(H69)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C7(H7), C19(H19), C20(H20), C45(H45), C47(H47), C14(H14),
 C32(H32), C1(H1), C46(H46), C4(H4), C2(H2), C3(H3), C15(H15), C22(H22),
 C58(H58), C13(H13), C23(H23), C48(H48), C65(H65), C35(H35), C27(H27), C59(H59),
  C42(H42), C34(H34), C33(H33), C25(H25), C55(H55), C26(H26), C40(H40),
 C37(H37), C56(H56), C66(H66), C60(H60), C36(H36), C52(H52), C53(H53)
;
_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 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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 0.29496(3) 0.24628(2) 0.24083(2) 0.01362(9) Uani 1 1 d . . . . .
Cl7 Cl 0.05839(7) 0.23089(5) 0.80213(4) 0.02861(17) Uani 1 1 d . . . . .
Cl5 Cl 0.85372(7) 0.01946(5) -0.04453(4) 0.02912(17) Uani 1 1 d . . . . .
Cl8 Cl -0.08932(7) 0.34309(5) 0.85498(4) 0.02860(17) Uani 1 1 d . . . . .
Cl9 Cl -0.21423(8) 0.20169(6) 0.70905(5) 0.0377(2) Uani 1 1 d . . . . .
Cl3 Cl -0.42299(8) 0.45717(5) 0.57019(6) 0.0421(2) Uani 1 1 d . . . . .
Cl6 Cl 0.59145(8) 0.03386(6) -0.11162(5) 0.0429(2) Uani 1 1 d . . . . .
Cl1 Cl -0.28231(10) 0.42656(6) 0.71113(5) 0.0461(2) Uani 1 1 d . . . . .
Cl2 Cl -0.41942(9) 0.29199(5) 0.56296(5) 0.0458(2) Uani 1 1 d . . . . .
Cl4 Cl 0.81693(11) 0.15091(6) -0.10692(7) 0.0522(3) Uani 1 1 d . . . . .
F3 F 0.67722(17) 0.27937(11) 0.18016(10) 0.0312(4) Uani 1 1 d . . . . .
F6 F 0.12247(17) 0.36540(12) 0.60261(10) 0.0355(4) Uani 1 1 d . . . . .
F1 F 0.86840(16) 0.25306(11) 0.24025(10) 0.0344(4) Uani 1 1 d . . . . .
F7 F -0.04545(19) 0.41753(12) 0.55425(10) 0.0389(5) Uani 1 1 d . . . . .
N2 N 0.1776(2) 0.30052(13) 0.18003(12) 0.0143(4) Uani 1 1 d . . . . .
N1 N 0.3184(2) 0.21108(13) 0.12757(13) 0.0170(5) Uani 1 1 d . . . . .
N6 N 0.1415(2) 0.13814(13) 0.21661(12) 0.0162(5) Uani 1 1 d . . . . .
N3 N 0.2418(2) 0.32226(14) 0.33046(12) 0.0155(5) Uani 1 1 d . . . . .
F4 F 0.67925(19) 0.15393(14) 0.18911(18) 0.0802(9) Uani 1 1 d . . . . .
N4 N 0.4938(2) 0.32389(15) 0.29726(13) 0.0201(5) Uani 1 1 d . . . . .
F2 F 0.7721(2) 0.20030(18) 0.10632(12) 0.0758(9) Uani 1 1 d . . . . .
N5 N 0.3906(2) 0.17957(14) 0.29880(13) 0.0192(5) Uani 1 1 d . . . . .
F8 F 0.0253(3) 0.43392(19) 0.68439(12) 0.0862(10) Uani 1 1 d . . . . .
C5 C 0.2375(2) 0.23181(16) 0.07028(15) 0.0154(5) Uani 1 1 d . . . . .
C18 C -0.2282(2) 0.49976(16) 0.00541(16) 0.0160(5) Uani 1 1 d . . . . .
C11 C 0.1502(2) 0.36065(16) 0.30459(15) 0.0144(5) Uani 1 1 d . . . . .
C10 C 0.1157(2) 0.34971(16) 0.21804(15) 0.0149(5) Uani 1 1 d . . . . .
C6 C 0.1585(2) 0.28519(16) 0.10119(15) 0.0146(5) Uani 1 1 d . . . . .
C31 C -0.2779(2) 0.54654(16) 0.06117(16) 0.0173(6) Uani 1 1 d . . . . .
C9 C 0.0319(2) 0.38640(16) 0.17792(15) 0.0164(5) Uani 1 1 d . . . . .
H9 H -0.0117 0.4206 0.2054 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0971(3) 0.40668(17) 0.35583(16) 0.0206(6) Uani 1 1 d . . . . .
H12 H 0.0331 0.4330 0.3362 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0761(3) 0.32053(16) 0.05754(15) 0.0168(5) Uani 1 1 d . . . . .
H7 H 0.0632 0.3096 0.0020 0.020 Uiso 1 1 calc R U . . .
C17 C -0.1403(3) 0.45322(17) 0.03101(16) 0.0183(6) Uani 1 1 d . . . . .
C30 C -0.3715(2) 0.58812(16) 0.03365(16) 0.0177(6) Uani 1 1 d . . . . .
C24 C -0.5242(3) 0.67225(17) 0.06002(18) 0.0238(6) Uani 1 1 d . . . . .
F5 F -0.0804(3) 0.31032(17) 0.5983(2) 0.1087(13) Uani 1 1 d . . . . .
C62 C 1.0719(3) -0.00151(17) 0.63165(16) 0.0199(6) Uani 1 1 d . . . . .
C19 C -0.2700(3) 0.49598(16) -0.07511(16) 0.0183(6) Uani 1 1 d . . . . .
H19 H -0.2355 0.4650 -0.1122 0.022 Uiso 1 1 calc R U . . .
C43 C 0.3239(3) 0.10703(17) 0.29731(15) 0.0181(6) Uani 1 1 d . . . . .
C8 C 0.0119(2) 0.37268(16) 0.09645(16) 0.0170(6) Uani 1 1 d . . . . .
C20 C -0.3605(3) 0.53680(17) -0.10085(17) 0.0205(6) Uani 1 1 d . . . . .
H20 H -0.3875 0.5333 -0.1556 0.025 Uiso 1 1 calc R U . . .
C45 C 0.0979(3) 0.00872(17) 0.23832(16) 0.0200(6) Uani 1 1 d . . . . .
H45 H 0.1291 -0.0296 0.2612 0.024 Uiso 1 1 calc R U . . .
C16 C -0.0708(3) 0.41406(17) 0.05646(16) 0.0182(6) Uani 1 1 d . . . . .
C21 C -0.4134(2) 0.58322(17) -0.04833(16) 0.0188(6) Uani 1 1 d . . . . .
C47 C -0.0758(3) 0.04904(18) 0.16119(16) 0.0217(6) Uani 1 1 d . . . . .
H47 H -0.1655 0.0391 0.1310 0.026 Uiso 1 1 calc R U . . .
C29 C -0.4274(3) 0.63262(17) 0.08799(17) 0.0197(6) Uani 1 1 d . . . . .
C44 C 0.1825(3) 0.08227(17) 0.24899(15) 0.0166(6) Uani 1 1 d . . . . .
C38 C 0.5790(3) 0.29167(18) 0.33983(16) 0.0221(6) Uani 1 1 d . . . . .
C14 C 0.2342(3) 0.37719(18) 0.46331(16) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.2658 0.3827 0.5185 0.026 Uiso 1 1 calc R U . . .
C32 C -0.2390(3) 0.55261(17) 0.14405(16) 0.0203(6) Uani 1 1 d . . . . .
H32 H -0.1747 0.5263 0.1632 0.024 Uiso 1 1 calc R U . . .
C28 C -0.3902(3) 0.63499(17) 0.16897(17) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.3994(3) 0.16671(17) 0.10616(18) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.4570 0.1526 0.1460 0.028 Uiso 1 1 calc R U . . .
C57 C 1.1511(3) -0.04761(18) 0.66573(16) 0.0216(6) Uani 1 1 d . . . . .
C46 C -0.0332(3) -0.00798(18) 0.19357(16) 0.0219(6) Uani 1 1 d . . . . .
H46 H -0.0931 -0.0581 0.1852 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2344(3) 0.20648(17) -0.00846(16) 0.0212(6) Uani 1 1 d . . . . .
H4 H 0.1753 0.2203 -0.0478 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4025(3) 0.14060(18) 0.02854(19) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.4615 0.1095 0.0156 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3190(3) 0.16033(18) -0.02945(18) 0.0269(7) Uani 1 1 d . . . . .
H3 H 0.3190 0.1427 -0.0833 0.032 Uiso 1 1 calc R U . . .
C63 C 0.9414(3) -0.04213(18) 0.57812(16) 0.0211(6) Uani 1 1 d . . . . .
C15 C 0.2835(3) 0.33200(17) 0.40863(15) 0.0194(6) Uani 1 1 d . . . . .
H15 H 0.3498 0.3069 0.4275 0.023 Uiso 1 1 calc R U . . .
C22 C -0.5105(3) 0.62494(17) -0.07397(18) 0.0218(6) Uani 1 1 d . . . . .
H22 H -0.5387 0.6224 -0.1284 0.026 Uiso 1 1 calc R U . . .
C58 C 1.2767(3) -0.00633(19) 0.72123(17) 0.0259(7) Uani 1 1 d . . . . .
H58 H 1.3299 -0.0363 0.7450 0.031 Uiso 1 1 calc R U . . .
C39 C 0.5201(3) 0.21039(18) 0.34216(16) 0.0208(6) Uani 1 1 d . . . . .
C13 C 0.1383(3) 0.41394(18) 0.43588(16) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.1009 0.4439 0.4717 0.028 Uiso 1 1 calc R U . . .
C64 C 0.8615(3) 0.00494(19) 0.54572(16) 0.0228(6) Uani 1 1 d . . . . .
C23 C -0.5622(3) 0.66758(18) -0.02217(19) 0.0260(7) Uani 1 1 d . . . . .
H23 H -0.6252 0.6950 -0.0407 0.031 Uiso 1 1 calc R U . . .
C61 C 1.1213(3) 0.08427(18) 0.65245(16) 0.0233(6) Uani 1 1 d . . . . .
C48 C 0.0146(3) 0.12082(17) 0.17361(16) 0.0199(6) Uani 1 1 d . . . . .
H48 H -0.0147 0.1595 0.1506 0.024 Uiso 1 1 calc R U . . .
C50 C 0.6507(3) 0.0084(2) 0.45813(18) 0.0293(7) Uani 1 1 d . . . . .
C65 C 0.9156(3) 0.09113(19) 0.56625(17) 0.0258(7) Uani 1 1 d . . . . .
H65 H 0.8633 0.1224 0.5440 0.031 Uiso 1 1 calc R U . . .
C35 C 0.6689(3) 0.4433(2) 0.33159(18) 0.0299(7) Uani 1 1 d . . . . .
H35 H 0.6979 0.4958 0.3276 0.036 Uiso 1 1 calc R U . . .
C27 C -0.4517(3) 0.67548(18) 0.21978(19) 0.0283(7) Uani 1 1 d . . . . .
H27 H -0.4282 0.6769 0.2739 0.034 Uiso 1 1 calc R U . . .
C59 C 1.3238(3) 0.0778(2) 0.74157(18) 0.0291(7) Uani 1 1 d . . . . .
H59 H 1.4092 0.1050 0.7790 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3843(3) 0.06110(19) 0.33890(16) 0.0239(6) Uani 1 1 d . . . . .
H42 H 0.3357 0.0099 0.3373 0.029 Uiso 1 1 calc R U . . .
C34 C 0.5384(3) 0.39796(19) 0.29398(17) 0.0248(6) Uani 1 1 d . . . . .
H34 H 0.4787 0.4209 0.2647 0.030 Uiso 1 1 calc R U . . .
C33 C -0.2919(3) 0.59492(18) 0.19580(17) 0.0235(6) Uani 1 1 d . . . . .
H33 H -0.2636 0.5981 0.2504 0.028 Uiso 1 1 calc R U . . .
C25 C -0.5816(3) 0.71268(18) 0.1140(2) 0.0304(7) Uani 1 1 d . . . . .
H25 H -0.6457 0.7398 0.0964 0.036 Uiso 1 1 calc R U . . .
C51 C 0.7317(3) -0.0367(2) 0.49335(17) 0.0265(7) Uani 1 1 d . . . . .
C54 C 0.8927(3) -0.12804(19) 0.55695(17) 0.0248(6) Uani 1 1 d . . . . .
C55 C 0.9774(3) -0.17286(19) 0.59111(18) 0.0280(7) Uani 1 1 d . . . . .
H55 H 0.9467 -0.2308 0.5764 0.034 Uiso 1 1 calc R U . . .
C26 C -0.5461(3) 0.71342(19) 0.1923(2) 0.0331(8) Uani 1 1 d . . . . .
H26 H -0.5870 0.7403 0.2277 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5185(3) 0.0915(2) 0.38343(17) 0.0254(7) Uani 1 1 d . . . . .
C40 C 0.5862(3) 0.1670(2) 0.38473(16) 0.0256(7) Uani 1 1 d . . . . .
H40 H 0.6771 0.1886 0.4145 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7103(3) 0.33435(19) 0.37998(17) 0.0270(7) Uani 1 1 d . . . . .
H37 H 0.7681 0.3113 0.4106 0.032 Uiso 1 1 calc R U . . .
C56 C 1.0992(3) -0.13416(19) 0.64349(18) 0.0271(7) Uani 1 1 d . . . . .
H56 H 1.1517 -0.1652 0.6661 0.033 Uiso 1 1 calc R U . . .
C49 C 0.5859(3) 0.0455(2) 0.42603(18) 0.0296(7) Uani 1 1 d . . . . .
C66 C 1.0395(3) 0.12922(19) 0.61657(17) 0.0264(7) Uani 1 1 d . . . . .
H66 H 1.0730 0.1865 0.6284 0.032 Uiso 1 1 calc R U . . .
C60 C 1.2478(3) 0.12301(19) 0.70797(18) 0.0278(7) Uani 1 1 d . . . . .
H60 H 1.2817 0.1807 0.7227 0.033 Uiso 1 1 calc R U . . .
C67 C -0.3294(3) 0.39531(19) 0.60640(17) 0.0269(7) Uani 1 1 d . . . . .
H67 H -0.2484 0.4016 0.5906 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7552(3) 0.4101(2) 0.37482(18) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.8449 0.4395 0.4008 0.037 Uiso 1 1 calc R U . . .
C68 C 0.7562(3) 0.08807(19) -0.05762(18) 0.0278(7) Uani 1 1 d . . . . .
H68 H 0.7611 0.1238 -0.0035 0.033 Uiso 1 1 calc R U . . .
C52 C 0.6863(3) -0.1213(2) 0.47347(18) 0.0320(7) Uani 1 1 d . . . . .
H52 H 0.5991 -0.1484 0.4384 0.038 Uiso 1 1 calc R U . . .
C69 C -0.0666(3) 0.27790(19) 0.77014(17) 0.0258(7) Uani 1 1 d . . . . .
H69 H -0.0392 0.3115 0.7382 0.031 Uiso 1 1 calc R U . . .
C53 C 0.7646(3) -0.1667(2) 0.50342(18) 0.0304(7) Uani 1 1 d . . . . .
H53 H 0.7318 -0.2246 0.4877 0.037 Uiso 1 1 calc R U . . .
B1 B 0.7485(3) 0.2211(2) 0.1794(2) 0.0240(7) Uani 1 1 d . . . . .
B2 B 0.0049(3) 0.3795(2) 0.6081(2) 0.0288(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 77.05(8) . . ?
N2 Co1 N6 95.33(8) . . ?
N2 Co1 N3 77.16(8) . . ?
N2 Co1 N4 111.20(9) . . ?
N2 Co1 N5 172.17(9) . . ?
N1 Co1 N6 96.02(8) . . ?
N1 Co1 N4 92.40(8) . . ?
N6 Co1 N4 153.36(9) . . ?
N3 Co1 N1 152.67(8) . . ?
N3 Co1 N6 95.20(8) . . ?
N3 Co1 N4 88.60(8) . . ?
N5 Co1 N1 104.14(8) . . ?
N5 Co1 N6 76.86(9) . . ?
N5 Co1 N3 102.65(8) . . ?
N5 Co1 N4 76.57(9) . . ?
C10 N2 Co1 119.55(17) . . ?
C10 N2 C6 120.7(2) . . ?
C6 N2 Co1 119.74(17) . . ?
C5 N1 Co1 115.66(16) . . ?
C1 N1 Co1 126.07(19) . . ?
C1 N1 C5 118.2(2) . . ?
C44 N6 Co1 114.34(17) . . ?
C48 N6 Co1 127.54(19) . . ?
C48 N6 C44 118.1(2) . . ?
C11 N3 Co1 115.65(16) . . ?
C15 N3 Co1 126.18(18) . . ?
C15 N3 C11 118.0(2) . . ?
C38 N4 Co1 114.76(19) . . ?
C34 N4 Co1 126.80(19) . . ?
C34 N4 C38 118.4(2) . . ?
C43 N5 Co1 119.76(18) . . ?
C43 N5 C39 120.4(2) . . ?
C39 N5 Co1 119.8(2) . . ?
N1 C5 C6 113.8(2) . . ?
N1 C5 C4 121.8(2) . . ?
C4 C5 C6 124.3(2) . . ?
C31 C18 C17 119.4(2) . . ?
C19 C18 C31 120.0(2) . . ?
C19 C18 C17 120.5(2) . . ?
N3 C11 C10 113.9(2) . . ?
N3 C11 C12 122.1(2) . . ?
C12 C11 C10 124.0(2) . . ?
N2 C10 C11 113.2(2) . . ?
N2 C10 C9 121.3(2) . . ?
C9 C10 C11 125.5(2) . . ?
N2 C6 C5 113.1(2) . . ?
N2 C6 C7 120.9(2) . . ?
C7 C6 C5 126.0(2) . . ?
C18 C31 C30 118.7(2) . . ?
C18 C31 C32 122.6(2) . . ?
C30 C31 C32 118.7(2) . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.3(2) . . ?
C8 C9 H9 120.4 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C16 C17 C18 175.4(3) . . ?
C31 C30 C21 120.5(2) . . ?
C31 C30 C29 119.7(2) . . ?
C21 C30 C29 119.8(2) . . ?
C29 C24 C23 119.1(3) . . ?
C25 C24 C29 118.6(3) . . ?
C25 C24 C23 122.3(3) . . ?
C57 C62 C63 119.6(3) . . ?
C61 C62 C57 120.0(3) . . ?
C61 C62 C63 120.4(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
N5 C43 C44 114.3(2) . . ?
N5 C43 C42 121.6(3) . . ?
C42 C43 C44 124.1(3) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C16 118.6(2) . . ?
C7 C8 C16 122.6(2) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.7(3) . . ?
C46 C45 H45 120.6 . . ?
C17 C16 C8 172.9(3) . . ?
C30 C21 C22 118.6(3) . . ?
C20 C21 C30 118.6(2) . . ?
C20 C21 C22 122.8(3) . . ?
C46 C47 H47 120.7 . . ?
C46 C47 C48 118.7(3) . . ?
C48 C47 H47 120.7 . . ?
C24 C29 C30 119.8(3) . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 C24 120.0(3) . . ?
N6 C44 C43 114.7(2) . . ?
N6 C44 C45 122.2(2) . . ?
C45 C44 C43 123.1(2) . . ?
N4 C38 C39 114.7(2) . . ?
N4 C38 C37 121.6(3) . . ?
C37 C38 C39 123.6(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.2 . . ?
C29 C28 C33 119.0(2) . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 C33 122.2(3) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C2 C1 H1 118.6 . . ?
C62 C57 C56 119.0(3) . . ?
C58 C57 C62 119.0(3) . . ?
C58 C57 C56 122.0(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C62 C63 C64 119.2(3) . . ?
C54 C63 C62 120.2(3) . . ?
C54 C63 C64 120.6(3) . . ?
N3 C15 C14 122.9(2) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.8 . . ?
N5 C39 C38 114.1(2) . . ?
N5 C39 C40 120.6(3) . . ?
C40 C39 C38 125.2(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C65 C64 C63 119.0(3) . . ?
C51 C64 C63 118.1(3) . . ?
C51 C64 C65 122.9(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C62 C61 C66 118.8(3) . . ?
C60 C61 C62 119.1(3) . . ?
C60 C61 C66 122.1(3) . . ?
N6 C48 C47 122.9(3) . . ?
N6 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C49 C50 C51 176.9(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(3) . . ?
C66 C65 H65 119.2 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C36 C35 C34 118.4(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(3) . . ?
C60 C59 H59 119.6 . . ?
C43 C42 H42 120.6 . . ?
C43 C42 C41 118.9(3) . . ?
C41 C42 H42 120.6 . . ?
N4 C34 C35 122.8(3) . . ?
N4 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C64 C51 C50 119.4(3) . . ?
C52 C51 C64 120.1(3) . . ?
C52 C51 C50 120.4(3) . . ?
C63 C54 C55 118.5(3) . . ?
C53 C54 C63 119.1(3) . . ?
C53 C54 C55 122.4(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C42 C41 C49 120.9(3) . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 C49 120.2(3) . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C50 C49 C41 173.9(3) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.0(3) . . ?
C65 C66 H66 119.5 . . ?
C61 C60 H60 119.7 . . ?
C59 C60 C61 120.6(3) . . ?
C59 C60 H60 119.7 . . ?
Cl3 C67 H67 108.5 . . ?
Cl1 C67 Cl3 110.37(17) . . ?
Cl1 C67 Cl2 111.00(17) . . ?
Cl1 C67 H67 108.5 . . ?
Cl2 C67 Cl3 109.80(16) . . ?
Cl2 C67 H67 108.5 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(3) . . ?
C37 C36 H36 120.2 . . ?
Cl5 C68 H68 108.5 . . ?
Cl6 C68 Cl5 110.56(17) . . ?
Cl6 C68 H68 108.5 . . ?
Cl4 C68 Cl5 109.93(16) . . ?
Cl4 C68 Cl6 110.74(17) . . ?
Cl4 C68 H68 108.5 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 H52 119.2 . . ?
Cl7 C69 Cl9 109.89(17) . . ?
Cl7 C69 H69 109.0 . . ?
Cl8 C69 Cl7 109.27(15) . . ?
Cl8 C69 Cl9 110.59(16) . . ?
Cl8 C69 H69 109.0 . . ?
Cl9 C69 H69 109.0 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.8 . . ?
F3 B1 F2 107.7(3) . . ?
F1 B1 F3 110.7(3) . . ?
F1 B1 F2 108.1(3) . . ?
F4 B1 F3 109.7(3) . . ?
F4 B1 F1 109.2(3) . . ?
F4 B1 F2 111.4(3) . . ?
F6 B2 F7 110.7(3) . . ?
F6 B2 F8 109.4(3) . . ?
F7 B2 F8 106.2(3) . . ?
F5 B2 F6 111.2(3) . . ?
F5 B2 F7 111.9(3) . . ?
F5 B2 F8 107.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.011(2) . ?
Co1 N1 2.097(2) . ?
Co1 N6 2.159(2) . ?
Co1 N3 2.095(2) . ?
Co1 N4 2.164(2) . ?
Co1 N5 2.027(2) . ?
Cl7 C69 1.768(3) . ?
Cl5 C68 1.764(3) . ?
Cl8 C69 1.766(3) . ?
Cl9 C69 1.770(3) . ?
Cl3 C67 1.757(3) . ?
Cl6 C68 1.758(3) . ?
Cl1 C67 1.749(3) . ?
Cl2 C67 1.752(3) . ?
Cl4 C68 1.756(3) . ?
F3 B1 1.388(4) . ?
F6 B2 1.376(4) . ?
F1 B1 1.384(4) . ?
F7 B2 1.386(4) . ?
N2 C10 1.346(3) . ?
N2 C6 1.347(3) . ?
N1 C5 1.360(3) . ?
N1 C1 1.341(3) . ?
N6 C44 1.358(3) . ?
N6 C48 1.338(3) . ?
N3 C11 1.356(3) . ?
N3 C15 1.337(3) . ?
F4 B1 1.368(4) . ?
N4 C38 1.356(3) . ?
N4 C34 1.330(4) . ?
F2 B1 1.394(4) . ?
N5 C43 1.343(4) . ?
N5 C39 1.357(3) . ?
F8 B2 1.396(4) . ?
C5 C6 1.481(3) . ?
C5 C4 1.379(4) . ?
C18 C31 1.415(4) . ?
C18 C17 1.433(3) . ?
C18 C19 1.405(4) . ?
C11 C10 1.480(3) . ?
C11 C12 1.381(4) . ?
C10 C9 1.379(3) . ?
C6 C7 1.386(3) . ?
C31 C30 1.422(3) . ?
C31 C32 1.434(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.403(4) . ?
C17 C16 1.198(4) . ?
C30 C21 1.425(4) . ?
C30 C29 1.427(4) . ?
C24 C29 1.425(4) . ?
C24 C23 1.429(4) . ?
C24 C25 1.406(4) . ?
F5 B2 1.333(4) . ?
C62 C57 1.424(4) . ?
C62 C63 1.428(4) . ?
C62 C61 1.414(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C43 C44 1.484(4) . ?
C43 C42 1.386(4) . ?
C8 C16 1.433(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.384(4) . ?
C45 C46 1.386(4) . ?
C21 C22 1.442(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(4) . ?
C47 C48 1.382(4) . ?
C29 C28 1.419(4) . ?
C38 C39 1.477(4) . ?
C38 C37 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C13 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.355(4) . ?
C28 C27 1.400(4) . ?
C28 C33 1.437(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C57 C58 1.402(4) . ?
C57 C56 1.427(4) . ?
C46 H46 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9500 . ?
C63 C64 1.429(4) . ?
C63 C54 1.414(4) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.350(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(4) . ?
C39 C40 1.389(4) . ?
C13 H13 0.9500 . ?
C64 C65 1.428(4) . ?
C64 C51 1.419(4) . ?
C23 H23 0.9500 . ?
C61 C66 1.440(4) . ?
C61 C60 1.403(4) . ?
C48 H48 0.9500 . ?
C50 C51 1.431(4) . ?
C50 C49 1.192(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.352(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(4) . ?
C35 C36 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.402(4) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C51 C52 1.390(4) . ?
C54 C55 1.444(4) . ?
C54 C53 1.404(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.348(4) . ?
C26 H26 0.9500 . ?
C41 C40 1.391(4) . ?
C41 C49 1.433(4) . ?
C40 H40 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.373(4) . ?
C56 H56 0.9500 . ?
C66 H66 0.9500 . ?
C60 H60 0.9500 . ?
C67 H67 1.0000 . ?
C36 H36 0.9500 . ?
C68 H68 1.0000 . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C69 H69 1.0000 . ?
C53 H53 0.9500 . ?
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 N2 C10 C11 3.1(3) . . . . ?
Co1 N2 C10 C9 -178.39(19) . . . . ?
Co1 N2 C6 C5 -3.8(3) . . . . ?
Co1 N2 C6 C7 178.72(19) . . . . ?
Co1 N1 C5 C6 7.5(3) . . . . ?
Co1 N1 C5 C4 -174.4(2) . . . . ?
Co1 N1 C1 C2 175.0(2) . . . . ?
Co1 N6 C44 C43 2.0(3) . . . . ?
Co1 N6 C44 C45 -178.82(19) . . . . ?
Co1 N6 C48 C47 179.47(19) . . . . ?
Co1 N3 C11 C10 -7.0(3) . . . . ?
Co1 N3 C11 C12 174.1(2) . . . . ?
Co1 N3 C15 C14 -173.5(2) . . . . ?
Co1 N4 C38 C39 -1.8(3) . . . . ?
Co1 N4 C38 C37 -179.7(2) . . . . ?
Co1 N4 C34 C35 -179.2(2) . . . . ?
Co1 N5 C43 C44 1.9(3) . . . . ?
Co1 N5 C43 C42 -177.3(2) . . . . ?
Co1 N5 C39 C38 -1.6(3) . . . . ?
Co1 N5 C39 C40 177.60(19) . . . . ?
N2 C10 C9 C8 -0.5(4) . . . . ?
N2 C6 C7 C8 -0.2(4) . . . . ?
N1 C5 C6 N2 -2.6(3) . . . . ?
N1 C5 C6 C7 174.7(3) . . . . ?
N1 C5 C4 C3 -1.8(4) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N3 C11 C10 N2 2.7(3) . . . . ?
N3 C11 C10 C9 -175.7(2) . . . . ?
N3 C11 C12 C13 0.0(4) . . . . ?
N4 C38 C39 N5 2.2(3) . . . . ?
N4 C38 C39 C40 -177.0(2) . . . . ?
N4 C38 C37 C36 -1.5(4) . . . . ?
N5 C43 C44 N6 -2.6(3) . . . . ?
N5 C43 C44 C45 178.3(2) . . . . ?
N5 C43 C42 C41 -0.1(4) . . . . ?
N5 C39 C40 C41 -0.6(4) . . . . ?
C5 N1 C1 C2 -0.8(4) . . . . ?
C5 C6 C7 C8 -177.3(2) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C18 C31 C30 C21 -0.5(4) . . . . ?
C18 C31 C30 C29 177.2(2) . . . . ?
C18 C31 C32 C33 -177.2(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C11 N3 C15 C14 2.1(4) . . . . ?
C11 C10 C9 C8 177.8(2) . . . . ?
C11 C12 C13 C14 1.9(4) . . . . ?
C10 N2 C6 C5 178.4(2) . . . . ?
C10 N2 C6 C7 0.9(4) . . . . ?
C10 C11 C12 C13 -178.8(3) . . . . ?
C10 C9 C8 C7 1.2(4) . . . . ?
C10 C9 C8 C16 -177.3(2) . . . . ?
C6 N2 C10 C11 -179.0(2) . . . . ?
C6 N2 C10 C9 -0.6(4) . . . . ?
C6 C5 C4 C3 176.2(3) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C16 177.5(3) . . . . ?
C31 C18 C19 C20 -0.7(4) . . . . ?
C31 C30 C21 C20 0.0(4) . . . . ?
C31 C30 C21 C22 178.7(2) . . . . ?
C31 C30 C29 C24 -178.1(2) . . . . ?
C31 C30 C29 C28 -0.3(4) . . . . ?
C31 C32 C33 C28 0.5(4) . . . . ?
C12 C11 C10 N2 -178.4(2) . . . . ?
C12 C11 C10 C9 3.2(4) . . . . ?
C17 C18 C31 C30 -176.0(2) . . . . ?
C17 C18 C31 C32 3.0(4) . . . . ?
C17 C18 C19 C20 176.1(3) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C30 C21 C22 C23 -0.4(4) . . . . ?
C30 C29 C28 C27 -176.7(3) . . . . ?
C30 C29 C28 C33 2.5(4) . . . . ?
C24 C29 C28 C27 1.1(4) . . . . ?
C24 C29 C28 C33 -179.7(3) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C62 C57 C58 C59 -1.0(4) . . . . ?
C62 C57 C56 C55 0.0(4) . . . . ?
C62 C63 C64 C65 1.6(4) . . . . ?
C62 C63 C64 C51 -179.3(2) . . . . ?
C62 C63 C54 C55 0.5(4) . . . . ?
C62 C63 C54 C53 -179.2(3) . . . . ?
C62 C61 C66 C65 2.5(4) . . . . ?
C62 C61 C60 C59 0.5(4) . . . . ?
C19 C18 C31 C30 0.9(4) . . . . ?
C19 C18 C31 C32 179.9(3) . . . . ?
C19 C20 C21 C30 0.2(4) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C43 N5 C39 C38 -178.3(2) . . . . ?
C43 N5 C39 C40 0.9(4) . . . . ?
C43 C42 C41 C40 0.4(4) . . . . ?
C43 C42 C41 C49 -178.7(3) . . . . ?
C20 C21 C22 C23 178.3(3) . . . . ?
C21 C30 C29 C24 -0.4(4) . . . . ?
C21 C30 C29 C28 177.4(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C29 C30 C21 C20 -177.7(2) . . . . ?
C29 C30 C21 C22 1.0(4) . . . . ?
C29 C24 C23 C22 1.5(4) . . . . ?
C29 C24 C25 C26 -0.6(4) . . . . ?
C29 C28 C27 C26 -0.7(4) . . . . ?
C29 C28 C33 C32 -2.6(4) . . . . ?
C44 N6 C48 C47 0.2(4) . . . . ?
C44 C43 C42 C41 -179.1(2) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C38 N4 C34 C35 0.7(4) . . . . ?
C38 C39 C40 C41 178.5(3) . . . . ?
C38 C37 C36 C35 1.5(4) . . . . ?
C32 C31 C30 C21 -179.6(2) . . . . ?
C32 C31 C30 C29 -1.9(4) . . . . ?
C28 C27 C26 C25 -0.3(5) . . . . ?
C1 N1 C5 C6 -176.3(2) . . . . ?
C1 N1 C5 C4 1.9(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C57 C62 C63 C64 178.5(2) . . . . ?
C57 C62 C63 C54 -2.2(4) . . . . ?
C57 C62 C61 C66 179.5(2) . . . . ?
C57 C62 C61 C60 -1.2(4) . . . . ?
C57 C58 C59 C60 0.3(4) . . . . ?
C46 C45 C44 N6 -0.5(4) . . . . ?
C46 C45 C44 C43 178.5(2) . . . . ?
C46 C47 C48 N6 -0.9(4) . . . . ?
C4 C5 C6 N2 179.3(2) . . . . ?
C4 C5 C6 C7 -3.4(4) . . . . ?
C63 C62 C57 C58 -176.9(2) . . . . ?
C63 C62 C57 C56 1.9(4) . . . . ?
C63 C62 C61 C66 -2.1(4) . . . . ?
C63 C62 C61 C60 177.2(2) . . . . ?
C63 C64 C65 C66 -1.2(4) . . . . ?
C63 C64 C51 C50 -178.2(2) . . . . ?
C63 C64 C51 C52 -1.3(4) . . . . ?
C63 C54 C55 C56 1.5(4) . . . . ?
C63 C54 C53 C52 -1.6(4) . . . . ?
C15 N3 C11 C10 176.9(2) . . . . ?
C15 N3 C11 C12 -2.0(4) . . . . ?
C15 C14 C13 C12 -1.8(4) . . . . ?
C58 C57 C56 C55 178.8(3) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C39 N5 C43 C44 178.6(2) . . . . ?
C39 N5 C43 C42 -0.6(4) . . . . ?
C39 C38 C37 C36 -179.2(3) . . . . ?
C13 C14 C15 N3 -0.2(4) . . . . ?
C64 C63 C54 C55 179.8(2) . . . . ?
C64 C63 C54 C53 0.1(4) . . . . ?
C64 C65 C66 C61 -0.9(4) . . . . ?
C64 C51 C52 C53 -0.1(4) . . . . ?
C23 C24 C29 C30 -0.9(4) . . . . ?
C23 C24 C29 C28 -178.7(3) . . . . ?
C23 C24 C25 C26 177.6(3) . . . . ?
C61 C62 C57 C58 1.5(4) . . . . ?
C61 C62 C57 C56 -179.7(3) . . . . ?
C61 C62 C63 C64 0.1(4) . . . . ?
C61 C62 C63 C54 179.5(3) . . . . ?
C48 N6 C44 C43 -178.6(2) . . . . ?
C48 N6 C44 C45 0.5(4) . . . . ?
C48 C47 C46 C45 0.9(4) . . . . ?
C50 C51 C52 C53 176.7(3) . . . . ?
C65 C64 C51 C50 0.9(4) . . . . ?
C65 C64 C51 C52 177.7(3) . . . . ?
C27 C28 C33 C32 176.5(3) . . . . ?
C42 C43 C44 N6 176.6(2) . . . . ?
C42 C43 C44 C45 -2.6(4) . . . . ?
C42 C41 C40 C39 0.0(4) . . . . ?
C34 N4 C38 C39 178.3(2) . . . . ?
C34 N4 C38 C37 0.4(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C33 C28 C27 C26 -179.9(3) . . . . ?
C25 C24 C29 C30 177.3(3) . . . . ?
C25 C24 C29 C28 -0.5(4) . . . . ?
C25 C24 C23 C22 -176.6(3) . . . . ?
C51 C64 C65 C66 179.8(3) . . . . ?
C51 C52 C53 C54 1.6(5) . . . . ?
C54 C63 C64 C65 -177.8(3) . . . . ?
C54 C63 C64 C51 1.3(4) . . . . ?
C54 C55 C56 C57 -1.8(4) . . . . ?
C55 C54 C53 C52 178.7(3) . . . . ?
C37 C38 C39 N5 -179.9(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C56 C57 C58 C59 -179.8(3) . . . . ?
C49 C41 C40 C39 179.0(3) . . . . ?
C66 C61 C60 C59 179.7(3) . . . . ?
C60 C61 C66 C65 -176.7(3) . . . . ?
C36 C35 C34 N4 -0.7(4) . . . . ?
C53 C54 C55 C56 -178.8(3) . . . . ?
