#------------------------------------------------------------------------------
#$Date: 2025-11-25 16:20:55 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303399 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064140.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_7064140
loop_
_publ_author_name
'Zhao, Yi-Ming'
'Chen, Duyong'
'Yi, Cheng'
'Zhou, Ren-He'
'Fu, Ming-Yang'
'Li, Jing'
'Zhang, Liyan'
'Cai, Rui'
'Meng, Yin-Shan'
'Liu, Tao'
_publ_section_title
;
 Construction of SCO-fluorescence bifunctional cobalt(II) complexes with
 anthracene-decorated terpy ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03386A
_journal_year                    2025
_chemical_formula_moiety         'C62 H46 Co N6, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C62 H47 Cl2 Co N6 O8.5'
_chemical_formula_weight         1141.88
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.657(3)
_cell_angle_beta                 91.317(4)
_cell_angle_gamma                104.218(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4506(13)
_cell_length_b                   13.3583(16)
_cell_length_c                   21.424(3)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.19
_cell_volume                     2778.9(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.640
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.8660.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²+2.1064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             9809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03386a2.cif
_cod_data_source_block           1_CCDC5
_cod_original_cell_volume        2778.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H47 Cl2 Co N6 O8.50'
_cod_database_code               7064140
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.955
_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, All O(H,H) groups
2. Others
 Fixed Sof: O9(0.5) H9a(0.5) H9b(0.5)
3.a Riding coordinates:
 O9(H9a,H9b)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C5(H5), C41(H41), C1(H1), C2(H2), C44(H44), C36(H36), C8(H8),
 C10(H10), C47(H47), C61(H61), C56(H56), C51(H51), C48(H48), C54(H54), C58(H58),
  C60(H60), C59(H59), C13(H13), C33(H33), C30(H30), C25(H25), C53(H53),
 C32(H32), C52(H52), C17(H17), C20(H20), C16(H16), C27(H27), C29(H29), C23(H23),
  C28(H28), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C46(H46a,H46b,H46c), C35(H35a,H35b,H35c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.34194(4) 0.31289(3) 0.25528(2) 0.03489(15) Uani 1 1 d . . . . .
Cl2 Cl 0.88379(10) 0.34066(8) 0.55824(5) 0.0632(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7511(2) 0.07941(13) 0.11815(8) 0.1109(5) Uani 1 1 d . . . . .
N3 N 0.2555(3) 0.2713(2) 0.33368(13) 0.0357(6) Uani 1 1 d . . . . .
N2 N 0.4249(2) 0.4631(2) 0.30029(12) 0.0327(6) Uani 1 1 d . . . . .
N6 N 0.5308(3) 0.3055(2) 0.28439(13) 0.0392(7) Uani 1 1 d . . . . .
N1 N 0.2661(3) 0.1603(2) 0.21729(12) 0.0355(6) Uani 1 1 d . . . . .
N5 N 0.1946(3) 0.3873(2) 0.23613(13) 0.0432(7) Uani 1 1 d . . . . .
N4 N 0.4005(3) 0.2933(2) 0.16216(15) 0.0468(7) Uani 1 1 d . . . . .
C38 C 0.3564(3) 0.5375(2) 0.30343(15) 0.0331(7) Uani 1 1 d . . . . .
C6 C 0.2007(3) 0.1644(2) 0.32232(15) 0.0336(7) Uani 1 1 d . . . . .
O8 O 0.8205(3) 0.2576(2) 0.58784(16) 0.0797(9) Uani 1 1 d . . . . .
C43 C 0.6102(3) 0.4005(3) 0.32104(16) 0.0357(7) Uani 1 1 d . . . . .
C42 C 0.5476(3) 0.4907(2) 0.33104(15) 0.0343(7) Uani 1 1 d . . . . .
C39 C 0.4117(3) 0.6439(3) 0.33792(16) 0.0376(8) Uani 1 1 d . . . . .
H39 H 0.364267 0.694862 0.339459 0.045 Uiso 1 1 calc R U . . .
O5 O 0.8195(3) 0.4259(2) 0.57450(17) 0.0869(10) Uani 1 1 d . . . . .
C7 C 0.2048(3) 0.1004(3) 0.25455(15) 0.0352(7) Uani 1 1 d . . . . .
C37 C 0.2234(3) 0.4927(3) 0.26745(15) 0.0350(7) Uani 1 1 d . . . . .
C45 C 0.7932(3) 0.3224(3) 0.32704(17) 0.0413(8) Uani 1 1 d . . . . .
C5 C 0.1464(3) 0.1204(3) 0.37022(15) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.111454 0.046319 0.360857 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5996(3) 0.7902(3) 0.40564(16) 0.0358(7) Uani 1 1 d . . . . .
C3 C 0.1440(3) 0.1866(3) 0.43237(16) 0.0374(8) Uani 1 1 d . . . . .
O7 O 0.8708(4) 0.2927(3) 0.48977(15) 0.0890(10) Uani 1 1 d . . . . .
C62 C 0.6788(3) 0.8563(3) 0.37194(17) 0.0390(8) Uani 1 1 d . . . . .
C40 C 0.5378(3) 0.6747(2) 0.37026(16) 0.0357(7) Uani 1 1 d . . . . .
C41 C 0.6064(3) 0.5966(3) 0.36642(17) 0.0391(8) Uani 1 1 d . . . . .
H41 H 0.691326 0.615183 0.387459 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5758(3) 0.8329(3) 0.47030(17) 0.0380(8) Uani 1 1 d . . . . .
C12 C 0.3680(3) 0.1910(3) 0.12440(16) 0.0393(8) Uani 1 1 d . . . . .
C9 C 0.1727(3) -0.0601(3) 0.16540(16) 0.0408(8) Uani 1 1 d . . . . .
C1 C 0.2521(3) 0.3354(3) 0.39342(16) 0.0415(8) Uani 1 1 d . . . . .
H1 H 0.288537 0.409146 0.402023 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1967(3) 0.2958(3) 0.44258(17) 0.0435(8) Uani 1 1 d . . . . .
H2 H 0.194703 0.343294 0.483059 0.052 Uiso 1 1 calc R U . . .
C44 C 0.7389(3) 0.4105(3) 0.34358(17) 0.0417(8) Uani 1 1 d . . . . .
H44 H 0.789663 0.476489 0.369962 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2256(4) -0.2372(3) 0.14577(17) 0.0452(9) Uani 1 1 d . . . . .
C55 C 0.6338(3) 0.9448(3) 0.50251(17) 0.0422(8) Uani 1 1 d . . . . .
C36 C 0.1337(3) 0.5535(3) 0.26634(17) 0.0424(8) Uani 1 1 d . . . . .
H36 H 0.157102 0.626645 0.288257 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1580(3) -0.0104(3) 0.22982(16) 0.0410(8) Uani 1 1 d . . . . .
H8 H 0.116935 -0.051321 0.256173 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7290(3) 0.9690(3) 0.40343(18) 0.0406(8) Uani 1 1 d . . . . .
C18 C 0.1324(4) -0.1800(3) 0.13901(16) 0.0437(9) Uani 1 1 d . . . . .
C11 C 0.2842(3) 0.1132(3) 0.15500(15) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.2365(4) 0.0037(3) 0.12754(17) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.246700 -0.027346 0.084179 0.054 Uiso 1 1 calc R U . . .
C47 C 0.7125(4) 0.2271(3) 0.28762(18) 0.0495(9) Uani 1 1 d . . . . .
H47 H 0.745370 0.166857 0.274039 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1891(4) -0.3527(3) 0.11948(18) 0.0538(10) Uani 1 1 d . . . . .
C61 C 0.7087(4) 0.8151(3) 0.30702(18) 0.0499(9) Uani 1 1 d . . . . .
H61 H 0.678305 0.741743 0.286042 0.060 Uiso 1 1 calc R U . . .
O6 O 1.0200(3) 0.3784(3) 0.5830(2) 0.1095(14) Uani 1 1 d . . . . .
C19 C 0.0033(4) -0.2333(3) 0.10843(18) 0.0504(9) Uani 1 1 d . . . . .
C56 C 0.7068(3) 1.0100(3) 0.46768(18) 0.0447(9) Uani 1 1 d . . . . .
H56 H 0.741537 1.083117 0.488194 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0097(4) 0.5058(4) 0.23282(19) 0.0525(10) Uani 1 1 d . . . . .
C51 C 0.4980(3) 0.7700(3) 0.50701(18) 0.0476(9) Uani 1 1 d . . . . .
H51 H 0.458199 0.697418 0.487165 0.057 Uiso 1 1 calc R U . . .
C48 C 0.5839(4) 0.2209(3) 0.26838(18) 0.0480(9) Uani 1 1 d . . . . .
H48 H 0.530885 0.155023 0.243049 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0848(4) 0.1400(3) 0.48451(17) 0.0495(9) Uani 1 1 d . . . . .
H4A H -0.002334 0.150846 0.489595 0.074 Uiso 1 1 calc R U . . .
H4B H 0.139679 0.175086 0.524824 0.074 Uiso 1 1 calc R U . . .
H4C H 0.078857 0.064312 0.472584 0.074 Uiso 1 1 calc R U . . .
C54 C 0.6142(4) 0.9863(3) 0.56942(19) 0.0535(10) Uani 1 1 d . . . . .
H54 H 0.652215 1.058577 0.590950 0.064 Uiso 1 1 calc R U . . .
C58 C 0.8020(4) 1.0354(3) 0.3675(2) 0.0520(10) Uani 1 1 d . . . . .
H58 H 0.833685 1.109033 0.387084 0.062 Uiso 1 1 calc R U . . .
C60 C 0.7817(4) 0.8825(3) 0.2752(2) 0.0572(10) Uani 1 1 d . . . . .
H60 H 0.802008 0.854336 0.233064 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8263(4) 0.9936(3) 0.3055(2) 0.0558(10) Uani 1 1 d . . . . .
H59 H 0.872879 1.038858 0.282812 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4180(4) 0.1606(3) 0.06565(17) 0.0508(9) Uani 1 1 d . . . . .
H13 H 0.392747 0.089107 0.040462 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0178(4) 0.3988(4) 0.1997(2) 0.0627(12) Uani 1 1 d . . . . .
H33 H -0.099409 0.364359 0.175586 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3566(4) -0.1867(3) 0.17604(19) 0.0598(11) Uani 1 1 d . . . . .
H30 H 0.381930 -0.112339 0.194005 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0321(4) -0.3489(3) 0.08339(19) 0.0596(11) Uani 1 1 d . . . . .
C46 C 0.9323(4) 0.3317(3) 0.3502(2) 0.0560(10) Uani 1 1 d . . . . .
H46A H 0.989961 0.395015 0.343211 0.084 Uiso 1 1 calc R U . . .
H46B H 0.958677 0.269243 0.326423 0.084 Uiso 1 1 calc R U . . .
H46C H 0.937981 0.336939 0.395772 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0613(5) -0.4043(3) 0.0892(2) 0.0641(12) Uani 1 1 d . . . . .
H25 H 0.037934 -0.478840 0.072179 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5414(4) 0.9222(4) 0.6017(2) 0.0613(11) Uani 1 1 d . . . . .
H53 H 0.531110 0.950054 0.645425 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0746(4) 0.3420(3) 0.20186(19) 0.0585(11) Uani 1 1 d . . . . .
H32 H 0.053563 0.269394 0.178797 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5075(4) 0.2378(4) 0.04375(19) 0.0600(11) Uani 1 1 d . . . . .
C52 C 0.4808(4) 0.8131(4) 0.5695(2) 0.0584(10) Uani 1 1 d . . . . .
H52 H 0.428177 0.770385 0.591926 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4840(4) 0.3675(3) 0.1405(2) 0.0620(11) Uani 1 1 d . . . . .
H17 H 0.506567 0.438829 0.165990 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0931(4) -0.1784(4) 0.1017(2) 0.0680(12) Uani 1 1 d . . . . .
H20 H -0.071759 -0.103600 0.116981 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5368(4) 0.3424(4) 0.0825(2) 0.0667(12) Uani 1 1 d . . . . .
H16 H 0.593382 0.396518 0.069134 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2869(6) -0.4085(4) 0.1254(2) 0.0752(14) Uani 1 1 d . . . . .
H27 H 0.265295 -0.483142 0.109034 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4454(5) -0.2440(4) 0.1794(2) 0.0812(14) Uani 1 1 d . . . . .
H29 H 0.531119 -0.208842 0.198683 0.097 Uiso 1 1 calc R U . . .
C35 C -0.0917(4) 0.5696(4) 0.2344(2) 0.0790(14) Uani 1 1 d . . . . .
H35A H -0.116067 0.591241 0.277992 0.118 Uiso 1 1 calc R U . . .
H35B H -0.168829 0.525758 0.205751 0.118 Uiso 1 1 calc R U . . .
H35C H -0.054519 0.632319 0.220536 0.118 Uiso 1 1 calc R U . . .
O2 O 0.8660(5) 0.0870(4) 0.1578(2) 0.1345(16) Uani 1 1 d . . . . .
O1 O 0.7379(5) 0.1837(4) 0.1267(2) 0.1393(17) Uani 1 1 d . . . . .
C23 C -0.1630(5) -0.4021(4) 0.0541(2) 0.0845(16) Uani 1 1 d . . . . .
H23 H -0.187510 -0.476755 0.037629 0.101 Uiso 1 1 calc R U . . .
C28 C 0.4085(6) -0.3560(5) 0.1540(3) 0.0874(16) Uani 1 1 d . . . . .
H28 H 0.470079 -0.394677 0.157021 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5711(6) 0.2055(5) -0.0178(2) 0.0949(18) Uani 1 1 d . . . . .
H15A H 0.652187 0.188797 -0.008044 0.142 Uiso 1 1 calc R U . . .
H15B H 0.589913 0.263805 -0.037212 0.142 Uiso 1 1 calc R U . . .
H15C H 0.512042 0.143334 -0.047505 0.142 Uiso 1 1 calc R U . . .
C21 C -0.2176(5) -0.2340(5) 0.0730(3) 0.0930(17) Uani 1 1 d . . . . .
H21 H -0.280643 -0.197199 0.068749 0.112 Uiso 1 1 calc R U . . .
C22 C -0.2503(6) -0.3477(5) 0.0497(3) 0.106(2) Uani 1 1 d . . . . .
H22 H -0.335831 -0.384844 0.030912 0.128 Uiso 1 1 calc R U . . .
O9 O 0.9514(7) 0.1538(7) 0.6561(5) 0.126(3) Uani 0.5 1 d . . P . .
H9A H 0.994604 0.202726 0.640520 0.189 Uiso 0.5 1 d R U P . .
H9B H 0.875994 0.152986 0.642139 0.189 Uiso 0.5 1 d R U P . .
O3 O 0.7586(7) 0.0268(5) 0.0540(3) 0.192(3) Uani 1 1 d . . . . .
O4 O 0.6387(7) 0.0189(5) 0.1416(4) 0.217(3) 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N3 Co1 N6 94.77(11) . . ?
N3 Co1 N5 93.94(11) . . ?
N3 Co1 N4 158.55(11) . . ?
N2 Co1 N3 97.05(10) . . ?
N2 Co1 N6 78.70(11) . . ?
N2 Co1 N5 78.54(11) . . ?
N2 Co1 N4 104.27(11) . . ?
N6 Co1 N5 156.45(11) . . ?
N1 Co1 N3 79.37(10) . . ?
N1 Co1 N2 174.67(11) . . ?
N1 Co1 N6 97.57(11) . . ?
N1 Co1 N5 105.53(11) . . ?
N1 Co1 N4 79.20(11) . . ?
N4 Co1 N6 87.30(11) . . ?
N4 Co1 N5 92.50(11) . . ?
O5 Cl2 O8 108.9(2) . . ?
O7 Cl2 O8 107.5(2) . . ?
O7 Cl2 O5 111.0(2) . . ?
O7 Cl2 O6 110.6(2) . . ?
O6 Cl2 O8 107.8(2) . . ?
O6 Cl2 O5 110.9(2) . . ?
O2 Cl1 O4 107.6(4) . . ?
O1 Cl1 O2 107.7(3) . . ?
O1 Cl1 O4 108.6(4) . . ?
O3 Cl1 O2 111.0(4) . . ?
O3 Cl1 O1 112.8(4) . . ?
O3 Cl1 O4 109.0(4) . . ?
C6 N3 Co1 113.9(2) . . ?
C1 N3 Co1 128.5(2) . . ?
C1 N3 C6 117.6(3) . . ?
C38 N2 Co1 119.7(2) . . ?
C42 N2 Co1 119.4(2) . . ?
C42 N2 C38 120.8(3) . . ?
C43 N6 Co1 114.4(2) . . ?
C48 N6 Co1 128.3(2) . . ?
C48 N6 C43 117.2(3) . . ?
C7 N1 Co1 119.5(2) . . ?
C7 N1 C11 120.4(3) . . ?
C11 N1 Co1 119.8(2) . . ?
C37 N5 Co1 113.3(2) . . ?
C37 N5 C32 117.3(3) . . ?
C32 N5 Co1 129.1(3) . . ?
C12 N4 Co1 114.5(2) . . ?
C12 N4 C17 117.9(3) . . ?
C17 N4 Co1 126.6(3) . . ?
N2 C38 C39 120.4(3) . . ?
N2 C38 C37 113.4(3) . . ?
C39 C38 C37 126.2(3) . . ?
N3 C6 C7 113.9(3) . . ?
N3 C6 C5 122.4(3) . . ?
C5 C6 C7 123.8(3) . . ?
N6 C43 C42 113.4(3) . . ?
N6 C43 C44 122.1(3) . . ?
C44 C43 C42 124.5(3) . . ?
N2 C42 C43 113.8(3) . . ?
N2 C42 C41 120.6(3) . . ?
C41 C42 C43 125.5(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
N1 C7 C6 113.1(3) . . ?
N1 C7 C8 120.7(3) . . ?
C8 C7 C6 126.1(3) . . ?
N5 C37 C38 114.7(3) . . ?
N5 C37 C36 122.1(3) . . ?
C36 C37 C38 123.3(3) . . ?
C44 C45 C46 121.3(3) . . ?
C47 C45 C44 116.7(3) . . ?
C47 C45 C46 121.9(3) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C3 120.1(3) . . ?
C3 C5 H5 119.9 . . ?
C62 C49 C40 118.6(3) . . ?
C50 C49 C62 120.8(3) . . ?
C50 C49 C40 120.6(3) . . ?
C5 C3 C4 120.7(3) . . ?
C2 C3 C5 116.7(3) . . ?
C2 C3 C4 122.6(3) . . ?
C49 C62 C57 119.2(3) . . ?
C49 C62 C61 122.3(3) . . ?
C61 C62 C57 118.5(3) . . ?
C39 C40 C49 120.2(3) . . ?
C39 C40 C41 118.4(3) . . ?
C41 C40 C49 121.3(3) . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C49 C50 C55 119.3(3) . . ?
C49 C50 C51 123.3(3) . . ?
C51 C50 C55 117.4(3) . . ?
N4 C12 C11 113.9(3) . . ?
N4 C12 C13 122.3(3) . . ?
C13 C12 C11 123.5(3) . . ?
C8 C9 C18 120.7(3) . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 C18 120.5(3) . . ?
N3 C1 H1 118.8 . . ?
N3 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C18 C31 C26 119.0(4) . . ?
C18 C31 C30 123.3(3) . . ?
C30 C31 C26 117.6(4) . . ?
C56 C55 C50 119.2(3) . . ?
C56 C55 C54 122.0(3) . . ?
C54 C55 C50 118.8(3) . . ?
C37 C36 H36 119.9 . . ?
C34 C36 C37 120.2(3) . . ?
C34 C36 H36 119.9 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C56 C57 C62 119.5(3) . . ?
C56 C57 C58 122.1(3) . . ?
C58 C57 C62 118.4(3) . . ?
C31 C18 C9 118.3(3) . . ?
C31 C18 C19 121.5(3) . . ?
C19 C18 C9 120.2(3) . . ?
N1 C11 C12 112.3(3) . . ?
N1 C11 C10 121.1(3) . . ?
C10 C11 C12 126.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C45 C47 H47 119.9 . . ?
C48 C47 C45 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C25 C26 C31 118.8(4) . . ?
C25 C26 C27 123.3(4) . . ?
C27 C26 C31 117.9(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(4) . . ?
C60 C61 H61 119.7 . . ?
C18 C19 C24 118.7(4) . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 C24 118.5(4) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(3) . . ?
C57 C56 H56 119.1 . . ?
C36 C34 C35 120.7(4) . . ?
C33 C34 C36 117.4(4) . . ?
C33 C34 C35 121.9(4) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 H51 119.2 . . ?
N6 C48 C47 123.2(3) . . ?
N6 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54 119.6 . . ?
C57 C58 H58 119.3 . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.6(4) . . ?
C59 C60 H60 119.7 . . ?
C58 C59 C60 120.5(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.3(4) . . ?
C32 C33 H33 119.8 . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.7(4) . . ?
C29 C30 H30 119.1 . . ?
C25 C24 C19 119.3(4) . . ?
C25 C24 C23 122.3(4) . . ?
C23 C24 C19 118.3(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C54 C53 H53 119.8 . . ?
C54 C53 C52 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
N5 C32 C33 122.7(4) . . ?
N5 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C13 C14 C15 120.8(4) . . ?
C16 C14 C13 116.9(3) . . ?
C16 C14 C15 122.3(4) . . ?
C51 C52 C53 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N4 C17 H17 118.7 . . ?
N4 C17 C16 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C14 C16 H16 119.7 . . ?
C17 C16 C14 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C27 C28 C29 121.3(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
H9A O9 H9B 97.0 . . ?
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 N3 2.067(3) . ?
Co1 N2 1.941(3) . ?
Co1 N6 2.090(3) . ?
Co1 N1 1.931(3) . ?
Co1 N5 2.114(3) . ?
Co1 N4 2.068(3) . ?
Cl2 O8 1.452(3) . ?
Cl2 O5 1.428(3) . ?
Cl2 O7 1.422(3) . ?
Cl2 O6 1.425(3) . ?
Cl1 O2 1.422(5) . ?
Cl1 O1 1.397(5) . ?
Cl1 O3 1.377(5) . ?
Cl1 O4 1.437(6) . ?
N3 C6 1.353(4) . ?
N3 C1 1.340(4) . ?
N2 C38 1.350(4) . ?
N2 C42 1.346(4) . ?
N6 C43 1.353(4) . ?
N6 C48 1.345(4) . ?
N1 C7 1.343(4) . ?
N1 C11 1.352(4) . ?
N5 C37 1.340(4) . ?
N5 C32 1.351(5) . ?
N4 C12 1.341(4) . ?
N4 C17 1.342(4) . ?
C38 C39 1.382(4) . ?
C38 C37 1.475(4) . ?
C6 C7 1.481(4) . ?
C6 C5 1.382(4) . ?
C43 C42 1.477(4) . ?
C43 C44 1.381(5) . ?
C42 C41 1.387(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(4) . ?
C7 C8 1.385(4) . ?
C37 C36 1.386(5) . ?
C45 C44 1.395(5) . ?
C45 C47 1.380(5) . ?
C45 C46 1.490(5) . ?
C5 H5 0.9300 . ?
C5 C3 1.390(4) . ?
C49 C62 1.414(4) . ?
C49 C40 1.493(4) . ?
C49 C50 1.402(5) . ?
C3 C2 1.382(5) . ?
C3 C4 1.495(5) . ?
C62 C57 1.430(5) . ?
C62 C61 1.423(5) . ?
C40 C41 1.392(4) . ?
C41 H41 0.9300 . ?
C50 C55 1.434(5) . ?
C50 C51 1.427(5) . ?
C12 C11 1.492(4) . ?
C12 C13 1.371(5) . ?
C9 C8 1.391(5) . ?
C9 C18 1.494(5) . ?
C9 C10 1.396(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(5) . ?
C2 H2 0.9300 . ?
C44 H44 0.9300 . ?
C31 C18 1.403(5) . ?
C31 C26 1.441(5) . ?
C31 C30 1.421(5) . ?
C55 C56 1.396(5) . ?
C55 C54 1.430(5) . ?
C36 H36 0.9300 . ?
C36 C34 1.381(5) . ?
C8 H8 0.9300 . ?
C57 C56 1.385(5) . ?
C57 C58 1.423(5) . ?
C18 C19 1.412(5) . ?
C11 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.373(5) . ?
C26 C25 1.396(6) . ?
C26 C27 1.426(6) . ?
C61 H61 0.9300 . ?
C61 C60 1.370(5) . ?
C19 C24 1.439(5) . ?
C19 C20 1.410(6) . ?
C56 H56 0.9300 . ?
C34 C33 1.367(6) . ?
C34 C35 1.509(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.343(5) . ?
C48 H48 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C54 H54 0.9300 . ?
C54 C53 1.347(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.350(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.403(6) . ?
C59 H59 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.401(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.352(6) . ?
C24 C25 1.383(6) . ?
C24 C23 1.419(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C25 H25 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.408(6) . ?
C32 H32 0.9300 . ?
C14 C16 1.374(6) . ?
C14 C15 1.496(6) . ?
C52 H52 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.363(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(6) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.333(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.396(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.315(8) . ?
C28 H28 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.414(8) . ?
C22 H22 0.9300 . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8330 . ?
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 N3 C6 C7 -4.5(3) . . . . ?
Co1 N3 C6 C5 175.4(2) . . . . ?
Co1 N3 C1 C2 -176.4(2) . . . . ?
Co1 N2 C38 C39 176.9(2) . . . . ?
Co1 N2 C38 C37 -3.1(3) . . . . ?
Co1 N2 C42 C43 5.4(3) . . . . ?
Co1 N2 C42 C41 -176.6(2) . . . . ?
Co1 N6 C43 C42 -1.9(3) . . . . ?
Co1 N6 C43 C44 -179.0(2) . . . . ?
Co1 N6 C48 C47 176.2(3) . . . . ?
Co1 N1 C7 C6 1.9(4) . . . . ?
Co1 N1 C7 C8 -175.3(2) . . . . ?
Co1 N1 C11 C12 1.6(4) . . . . ?
Co1 N1 C11 C10 177.0(3) . . . . ?
Co1 N5 C37 C38 5.7(3) . . . . ?
Co1 N5 C37 C36 -173.5(2) . . . . ?
Co1 N5 C32 C33 172.2(3) . . . . ?
Co1 N4 C12 C11 5.8(4) . . . . ?
Co1 N4 C12 C13 -168.5(3) . . . . ?
Co1 N4 C17 C16 167.1(3) . . . . ?
N3 C6 C7 N1 1.9(4) . . . . ?
N3 C6 C7 C8 178.9(3) . . . . ?
N3 C6 C5 C3 1.5(5) . . . . ?
N3 C1 C2 C3 1.4(5) . . . . ?
N2 C38 C39 C40 -0.7(5) . . . . ?
N2 C38 C37 N5 -2.1(4) . . . . ?
N2 C38 C37 C36 177.1(3) . . . . ?
N2 C42 C41 C40 0.2(5) . . . . ?
N6 C43 C42 N2 -2.0(4) . . . . ?
N6 C43 C42 C41 -179.9(3) . . . . ?
N6 C43 C44 C45 2.3(5) . . . . ?
N1 C7 C8 C9 -1.0(5) . . . . ?
N1 C11 C10 C9 -2.4(5) . . . . ?
N5 C37 C36 C34 0.6(5) . . . . ?
N4 C12 C11 N1 -4.9(4) . . . . ?
N4 C12 C11 C10 180.0(3) . . . . ?
N4 C12 C13 C14 0.7(6) . . . . ?
N4 C17 C16 C14 -0.9(7) . . . . ?
C38 N2 C42 C43 -178.2(3) . . . . ?
C38 N2 C42 C41 -0.3(4) . . . . ?
C38 C39 C40 C49 177.9(3) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C38 C37 C36 C34 -178.6(3) . . . . ?
C6 N3 C1 C2 0.6(5) . . . . ?
C6 C7 C8 C9 -177.8(3) . . . . ?
C6 C5 C3 C2 0.6(5) . . . . ?
C6 C5 C3 C4 179.6(3) . . . . ?
C43 N6 C48 C47 0.3(5) . . . . ?
C43 C42 C41 C40 177.9(3) . . . . ?
C42 N2 C38 C39 0.5(4) . . . . ?
C42 N2 C38 C37 -179.4(3) . . . . ?
C42 C43 C44 C45 -174.5(3) . . . . ?
C39 C38 C37 N5 177.9(3) . . . . ?
C39 C38 C37 C36 -2.8(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C7 N1 C11 C12 -173.1(3) . . . . ?
C7 N1 C11 C10 2.3(5) . . . . ?
C7 C6 C5 C3 -178.6(3) . . . . ?
C37 N5 C32 C33 -1.7(5) . . . . ?
C37 C38 C39 C40 179.2(3) . . . . ?
C37 C36 C34 C33 -2.1(5) . . . . ?
C37 C36 C34 C35 176.5(3) . . . . ?
C45 C47 C48 N6 2.1(6) . . . . ?
C5 C6 C7 N1 -178.0(3) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C5 C3 C2 C1 -1.9(5) . . . . ?
C49 C62 C57 C56 4.4(5) . . . . ?
C49 C62 C57 C58 -176.4(3) . . . . ?
C49 C62 C61 C60 177.5(3) . . . . ?
C49 C40 C41 C42 -177.6(3) . . . . ?
C49 C50 C55 C56 3.4(5) . . . . ?
C49 C50 C55 C54 -177.0(3) . . . . ?
C49 C50 C51 C52 177.9(3) . . . . ?
C62 C49 C40 C39 -91.4(4) . . . . ?
C62 C49 C40 C41 85.8(4) . . . . ?
C62 C49 C50 C55 -0.5(5) . . . . ?
C62 C49 C50 C51 -179.3(3) . . . . ?
C62 C57 C56 C55 -1.5(5) . . . . ?
C62 C57 C58 C59 -1.3(5) . . . . ?
C62 C61 C60 C59 -1.2(6) . . . . ?
C40 C49 C62 C57 174.6(3) . . . . ?
C40 C49 C62 C61 -4.2(5) . . . . ?
C40 C49 C50 C55 -178.4(3) . . . . ?
C40 C49 C50 C51 2.8(5) . . . . ?
C50 C49 C62 C57 -3.4(5) . . . . ?
C50 C49 C62 C61 177.9(3) . . . . ?
C50 C49 C40 C39 86.5(4) . . . . ?
C50 C49 C40 C41 -96.3(4) . . . . ?
C50 C55 C56 C57 -2.4(5) . . . . ?
C50 C55 C54 C53 -0.7(5) . . . . ?
C50 C51 C52 C53 -1.2(6) . . . . ?
C12 N4 C17 C16 -0.6(6) . . . . ?
C12 C11 C10 C9 172.3(3) . . . . ?
C12 C13 C14 C16 -2.1(6) . . . . ?
C12 C13 C14 C15 175.5(4) . . . . ?
C9 C18 C19 C24 179.8(3) . . . . ?
C9 C18 C19 C20 -0.6(5) . . . . ?
C1 N3 C6 C7 178.1(3) . . . . ?
C1 N3 C6 C5 -2.0(5) . . . . ?
C44 C43 C42 N2 175.0(3) . . . . ?
C44 C43 C42 C41 -2.9(5) . . . . ?
C44 C45 C47 C48 -2.3(5) . . . . ?
C31 C18 C19 C24 -0.5(5) . . . . ?
C31 C18 C19 C20 179.1(4) . . . . ?
C31 C26 C25 C24 -0.1(6) . . . . ?
C31 C26 C27 C28 -0.4(6) . . . . ?
C31 C30 C29 C28 -1.4(7) . . . . ?
C55 C50 C51 C52 -0.8(5) . . . . ?
C55 C54 C53 C52 -1.3(6) . . . . ?
C36 C34 C33 C32 1.7(6) . . . . ?
C8 C9 C18 C31 -87.8(4) . . . . ?
C8 C9 C18 C19 91.9(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C57 C62 C61 C60 -1.2(5) . . . . ?
C57 C58 C59 C60 -1.2(6) . . . . ?
C18 C9 C8 C7 175.4(3) . . . . ?
C18 C9 C10 C11 -173.7(3) . . . . ?
C18 C31 C26 C25 -1.2(5) . . . . ?
C18 C31 C26 C27 178.3(3) . . . . ?
C18 C31 C30 C29 -177.3(4) . . . . ?
C18 C19 C24 C25 -0.8(5) . . . . ?
C18 C19 C24 C23 178.6(4) . . . . ?
C18 C19 C20 C21 -178.5(4) . . . . ?
C11 N1 C7 C6 176.6(3) . . . . ?
C11 N1 C7 C8 -0.6(5) . . . . ?
C11 C12 C13 C14 -173.1(3) . . . . ?
C10 C9 C8 C7 0.9(5) . . . . ?
C10 C9 C18 C31 86.6(4) . . . . ?
C10 C9 C18 C19 -93.7(4) . . . . ?
C47 C45 C44 C43 0.2(5) . . . . ?
C26 C31 C18 C9 -178.8(3) . . . . ?
C26 C31 C18 C19 1.5(5) . . . . ?
C26 C31 C30 C29 1.1(6) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C61 C62 C57 C56 -176.8(3) . . . . ?
C61 C62 C57 C58 2.4(5) . . . . ?
C61 C60 C59 C58 2.5(6) . . . . ?
C19 C24 C25 C26 1.1(6) . . . . ?
C19 C24 C23 C22 0.0(7) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C56 C55 C54 C53 178.8(3) . . . . ?
C56 C57 C58 C59 177.9(3) . . . . ?
C34 C33 C32 N5 0.2(6) . . . . ?
C51 C50 C55 C56 -177.8(3) . . . . ?
C51 C50 C55 C54 1.8(5) . . . . ?
C48 N6 C43 C42 174.6(3) . . . . ?
C48 N6 C43 C44 -2.5(5) . . . . ?
C4 C3 C2 C1 179.1(3) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C54 C53 C52 C51 2.3(6) . . . . ?
C58 C57 C56 C55 179.3(3) . . . . ?
C13 C12 C11 N1 169.4(3) . . . . ?
C13 C12 C11 C10 -5.7(6) . . . . ?
C13 C14 C16 C17 2.2(7) . . . . ?
C30 C31 C18 C9 -0.4(5) . . . . ?
C30 C31 C18 C19 179.8(3) . . . . ?
C30 C31 C26 C25 -179.7(3) . . . . ?
C30 C31 C26 C27 -0.2(5) . . . . ?
C30 C29 C28 C27 0.8(8) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
C24 C23 C22 C21 1.0(9) . . . . ?
C46 C45 C44 C43 179.3(3) . . . . ?
C46 C45 C47 C48 178.6(3) . . . . ?
C25 C26 C27 C28 179.1(4) . . . . ?
C25 C24 C23 C22 179.3(5) . . . . ?
C32 N5 C37 C38 -179.4(3) . . . . ?
C32 N5 C37 C36 1.3(5) . . . . ?
C17 N4 C12 C11 175.1(3) . . . . ?
C17 N4 C12 C13 0.7(5) . . . . ?
C20 C19 C24 C25 179.6(4) . . . . ?
C20 C19 C24 C23 -1.0(6) . . . . ?
C20 C21 C22 C23 -1.1(9) . . . . ?
C27 C26 C25 C24 -179.5(4) . . . . ?
C35 C34 C33 C32 -176.8(4) . . . . ?
C23 C24 C25 C26 -178.3(4) . . . . ?
C15 C14 C16 C17 -175.4(5) . . . . ?
