#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:01:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303717 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719627.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_7719627
loop_
_publ_author_name
'Samanta, Sukhendu Bikash'
'Roy, Soumalya'
'Konieczny, Piotr'
'Pełka, Robert'
'Baran, Stanisław'
'Himchan, Mo'
'Dey, Atanu'
'Lee, Junseong'
'Das, Sourav'
_publ_section_title
;
 Exploring the magnetic anisotropy and slow relaxation in heterometallic
 CoII-LnIII-CoII complexes: from
 synthesis to ab initio insights.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16492
_journal_page_last               16507
_journal_paper_doi               10.1039/d5dt02024g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C42 H42 Cl2 Co2 N6 O8 Y, C H Cl3, 2(C H4 O), Cl'
_chemical_formula_sum            'C45 H51 Cl6 Co2 N6 O10 Y'
_chemical_formula_weight         1255.39
_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
_audit_creation_date             2024-09-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.029(2)
_cell_angle_beta                 105.5766(19)
_cell_angle_gamma                109.7759(18)
_cell_formula_units_Z            2
_cell_length_a                   12.7983(5)
_cell_length_b                   14.6734(6)
_cell_length_c                   16.2264(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.934
_cell_measurement_theta_min      2.502
_cell_volume                     2735.27(19)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.978
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36425
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_min         1.845
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0394 after correction.
The Ratio of minimum to maximum transmission is 0.6703.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0458
_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)+(0.0793P)²+3.2381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8383
_reflns_number_total             10476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02024g2.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 7719627--7719631.cif.'
_cod_database_code               7719627
_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   0.907
_shelx_estimated_absorpt_t_min   0.501
_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) groups
2. Restrained distances
 C44-O10
 1.51 with sigma of 0.02
 C45-O11
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.5) H10A(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) O11(0.5)
 H11A(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
5.a Ternary CH refined with riding coordinates:
 C46(H46)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C6(H6A), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38)
5.c Tetrahedral OH refined with riding coordinates:
 O10(H10A), O11(H11A)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O7(H7), O8(H8), O9(H9A)
;
_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
Y1 Y 0.29903(3) 0.69940(2) 0.24046(2) 0.02236(11) Uani 1 1 d . . . . .
Co1 Co 0.46536(4) 0.77845(3) 0.09099(3) 0.02262(13) Uani 1 1 d . . . . .
Co2 Co 0.17027(4) 0.73082(4) 0.38189(3) 0.02617(14) Uani 1 1 d . . . . .
Cl1 Cl 0.27987(8) 0.77957(7) -0.00795(6) 0.0329(2) Uani 1 1 d . . . . .
Cl2 Cl 0.13169(8) 0.56827(7) 0.29492(6) 0.0302(2) Uani 1 1 d . . . . .
O1 O 0.3713(2) 0.65254(18) 0.13956(15) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.4194(2) 0.83117(18) 0.20603(16) 0.0255(5) Uani 1 1 d . . . . .
O3 O 0.6240(2) 0.7724(2) 0.18239(17) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.604341 0.714267 0.192544 0.046 Uiso 1 1 calc R U . . .
O4 O 0.3525(2) 0.76113(19) 0.38271(16) 0.0287(6) Uani 1 1 d . . . . .
O5 O 0.1945(2) 0.78854(18) 0.26530(16) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.2127(3) 0.8742(2) 0.4456(2) 0.0501(8) Uani 1 1 d . . . . .
H6 H 0.162584 0.900328 0.441029 0.075 Uiso 1 1 calc R U . . .
O7 O 0.1515(2) 0.6550(2) 0.10838(17) 0.0345(6) Uani 1 1 d . . . . .
H7 H 0.178377 0.675013 0.067757 0.052 Uiso 1 1 calc R U . . .
O8 O 0.4063(2) 0.6021(2) 0.30224(17) 0.0307(6) Uani 1 1 d . . . . .
H8 H 0.459116 0.602459 0.280553 0.046 Uiso 1 1 calc R U . . .
N1 N 0.5642(3) 0.8259(2) 0.0008(2) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.4486(3) 0.6488(2) 0.00699(19) 0.0253(7) Uani 1 1 d . . . . .
N3 N 0.5460(3) 0.9386(2) 0.1156(2) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.0420(3) 0.6653(2) 0.4467(2) 0.0328(8) Uani 1 1 d . . . . .
N5 N 0.2574(3) 0.6881(2) 0.5021(2) 0.0296(7) Uani 1 1 d . . . . .
N6 N 0.0027(3) 0.7407(2) 0.3074(2) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.5700(3) 0.7606(3) -0.0558(2) 0.0296(8) Uani 1 1 d . . . . .
C2 C 0.6373(4) 0.7897(3) -0.1116(3) 0.0370(10) Uani 1 1 d . . . . .
H2 H 0.639769 0.742967 -0.152366 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7003(4) 0.8878(3) -0.1060(3) 0.0396(10) Uani 1 1 d . . . . .
H3A H 0.747815 0.909161 -0.142783 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6949(3) 0.9553(3) -0.0477(3) 0.0359(10) Uani 1 1 d . . . . .
H4 H 0.737418 1.023128 -0.043873 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6254(3) 0.9209(3) 0.0056(3) 0.0296(8) Uani 1 1 d . . . . .
C6 C 0.4989(3) 0.6601(3) -0.0526(2) 0.0292(8) Uani 1 1 d . . . . .
H6A H 0.490364 0.606618 -0.091928 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3757(3) 0.5588(3) 0.0209(2) 0.0256(8) Uani 1 1 d . . . . .
C8 C 0.3370(3) 0.5659(3) 0.0926(2) 0.0232(8) Uani 1 1 d . . . . .
C9 C 0.2617(3) 0.4795(3) 0.1112(2) 0.0287(8) Uani 1 1 d . . . . .
H9 H 0.232926 0.481775 0.159200 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2299(3) 0.3927(3) 0.0609(3) 0.0337(9) Uani 1 1 d . . . . .
H10 H 0.179315 0.335149 0.074548 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2696(4) 0.3862(3) -0.0097(3) 0.0359(9) Uani 1 1 d . . . . .
H11 H 0.246404 0.324776 -0.043775 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3427(3) 0.4692(3) -0.0304(3) 0.0319(9) Uani 1 1 d . . . . .
H12 H 0.370328 0.465610 -0.078811 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6104(3) 0.9824(3) 0.0700(2) 0.0292(8) Uani 1 1 d . . . . .
H13 H 0.646516 1.051603 0.078047 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5258(3) 0.9889(3) 0.1814(2) 0.0263(8) Uani 1 1 d . . . . .
C15 C 0.4568(3) 0.9278(3) 0.2267(2) 0.0253(8) Uani 1 1 d . . . . .
C16 C 0.4324(3) 0.9721(3) 0.2933(3) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.386244 0.932767 0.325170 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4751(4) 1.0731(3) 0.3131(3) 0.0373(10) Uani 1 1 d . . . . .
H17 H 0.458255 1.102203 0.358760 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5419(4) 1.1322(3) 0.2674(3) 0.0370(10) Uani 1 1 d . . . . .
H18 H 0.570167 1.201342 0.281280 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5672(3) 1.0904(3) 0.2019(3) 0.0346(9) Uani 1 1 d . . . . .
H19 H 0.612965 1.130662 0.170401 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0744(4) 0.6360(3) 0.5229(3) 0.0348(9) Uani 1 1 d . . . . .
C21 C -0.0057(4) 0.5945(4) 0.5675(3) 0.0460(11) Uani 1 1 d . . . . .
H21 H 0.018203 0.574989 0.622465 0.055 Uiso 1 1 calc R U . . .
C22 C -0.1204(4) 0.5829(4) 0.5294(3) 0.0491(12) Uani 1 1 d . . . . .
H22 H -0.176836 0.553119 0.557798 0.059 Uiso 1 1 calc R U . . .
C23 C -0.1543(4) 0.6138(4) 0.4508(3) 0.0460(11) Uani 1 1 d . . . . .
H23 H -0.233028 0.606784 0.424646 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0687(4) 0.6559(3) 0.4108(3) 0.0368(10) Uani 1 1 d . . . . .
C25 C 0.1969(4) 0.6493(3) 0.5523(3) 0.0369(10) Uani 1 1 d . . . . .
H25 H 0.230471 0.630571 0.605427 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3759(3) 0.7035(3) 0.5186(2) 0.0298(8) Uani 1 1 d . . . . .
C27 C 0.4216(3) 0.7453(3) 0.4528(2) 0.0293(8) Uani 1 1 d . . . . .
C28 C 0.5404(4) 0.7666(3) 0.4645(3) 0.0390(10) Uani 1 1 d . . . . .
H28 H 0.574582 0.797513 0.422760 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6076(4) 0.7435(4) 0.5353(3) 0.0488(12) Uani 1 1 d . . . . .
H29 H 0.687576 0.757285 0.541387 0.059 Uiso 1 1 calc R U . . .
C30 C 0.5606(4) 0.6998(3) 0.5989(3) 0.0454(11) Uani 1 1 d . . . . .
H30 H 0.608415 0.684512 0.647923 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4455(4) 0.6795(3) 0.5899(3) 0.0366(9) Uani 1 1 d . . . . .
H31 H 0.412727 0.648826 0.632406 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0883(4) 0.6973(3) 0.3296(3) 0.0357(9) Uani 1 1 d . . . . .
H32 H -0.163665 0.692116 0.295686 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0040(3) 0.7890(3) 0.2346(2) 0.0273(8) Uani 1 1 d . . . . .
C34 C 0.1109(3) 0.8138(3) 0.2165(2) 0.0273(8) Uani 1 1 d . . . . .
C35 C 0.1240(3) 0.8647(3) 0.1465(3) 0.0341(9) Uani 1 1 d . . . . .
H35 H 0.195385 0.882547 0.132838 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0343(4) 0.8892(3) 0.0971(3) 0.0390(10) Uani 1 1 d . . . . .
H36 H 0.044459 0.923333 0.049452 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0705(4) 0.8650(3) 0.1155(3) 0.0378(10) Uani 1 1 d . . . . .
H37 H -0.131467 0.882803 0.081295 0.045 Uiso 1 1 calc R U . . .
C38 C -0.0852(3) 0.8146(3) 0.1842(3) 0.0330(9) Uani 1 1 d . . . . .
H38 H -0.157027 0.797313 0.197065 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6807(4) 0.8364(4) 0.2613(3) 0.0467(11) Uani 1 1 d . . . . .
H39A H 0.722855 0.901784 0.249888 0.070 Uiso 1 1 calc R U . . .
H39B H 0.735750 0.811929 0.299360 0.070 Uiso 1 1 calc R U . . .
H39C H 0.622877 0.839924 0.289188 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3139(6) 0.9316(5) 0.5062(5) 0.097(3) Uani 1 1 d . . . . .
H40A H 0.332399 0.999928 0.496200 0.146 Uiso 1 1 calc R U . . .
H40B H 0.377247 0.910244 0.501798 0.146 Uiso 1 1 calc R U . . .
H40C H 0.304685 0.925545 0.564026 0.146 Uiso 1 1 calc R U . . .
C41 C 0.0267(4) 0.6167(4) 0.0773(3) 0.0481(12) Uani 1 1 d . . . . .
H41A H 0.001088 0.574307 0.022164 0.072 Uiso 1 1 calc R U . . .
H41B H -0.001861 0.670805 0.069075 0.072 Uiso 1 1 calc R U . . .
H41C H -0.004257 0.578743 0.119574 0.072 Uiso 1 1 calc R U . . .
C42 C 0.3957(4) 0.5317(3) 0.3617(3) 0.0412(10) Uani 1 1 d . . . . .
H42A H 0.338959 0.468061 0.331040 0.062 Uiso 1 1 calc R U . . .
H42B H 0.369426 0.553149 0.407777 0.062 Uiso 1 1 calc R U . . .
H42C H 0.471386 0.525738 0.386954 0.062 Uiso 1 1 calc R U . . .
Cl4 Cl 0.0493(2) 0.31918(18) 0.22262(17) 0.1344(10) Uani 1 1 d . . . . .
Cl5 Cl -0.0146(4) 0.1294(3) 0.13656(19) 0.233(2) Uani 1 1 d . . . . .
Cl6 Cl -0.1261(2) 0.1646(2) 0.2559(2) 0.1622(14) Uani 1 1 d . . . . .
C46 C -0.0603(6) 0.2120(4) 0.1777(4) 0.083(2) Uani 1 1 d . . . . .
H46 H -0.119134 0.224970 0.129823 0.099 Uiso 1 1 calc R U . . .
O10 O 0.1615(9) 1.0609(6) 0.3112(6) 0.081(3) Uani 0.5 1 d D . P A 1
H10A H 0.111809 1.009777 0.279593 0.121 Uiso 0.5 1 calc R U P A 1
C44 C 0.2330(14) 1.0371(12) 0.3758(14) 0.143(9) Uani 0.5 1 d D . P A 1
H44A H 0.214477 0.966257 0.367551 0.214 Uiso 0.5 1 calc R U P A 1
H44B H 0.223170 1.056415 0.430875 0.214 Uiso 0.5 1 calc R U P A 1
H44C H 0.313623 1.071050 0.376433 0.214 Uiso 0.5 1 calc R U P A 1
O11 O 0.0657(11) 0.9783(8) 0.4293(9) 0.156(6) Uani 0.5 1 d D U P B 2
H11A H 0.109515 1.008867 0.477886 0.235 Uiso 0.5 1 calc R U P B 2
C45 C 0.0865(17) 1.0405(15) 0.3626(13) 0.149(9) Uani 0.5 1 d D . P B 2
H45A H 0.147817 1.031257 0.341810 0.224 Uiso 0.5 1 calc R U P B 2
H45B H 0.110779 1.109154 0.386934 0.224 Uiso 0.5 1 calc R U P B 2
H45C H 0.014765 1.022932 0.314425 0.224 Uiso 0.5 1 calc R U P B 2
Cl3 Cl 0.60162(9) 0.57335(8) 0.24527(7) 0.0416(3) Uani 1 1 d . . . . .
O9 O 0.7014(5) 0.4057(4) 0.2575(3) 0.0925(16) Uani 1 1 d . . . . .
H9A H 0.676822 0.452104 0.251460 0.139 Uiso 1 1 calc R U . . .
C43 C 0.7831(5) 0.4156(5) 0.2107(4) 0.0749(18) Uani 1 1 d . . . . .
H43A H 0.750050 0.426667 0.151707 0.112 Uiso 1 1 calc R U . . .
H43B H 0.800762 0.355766 0.208682 0.112 Uiso 1 1 calc R U . . .
H43C H 0.854629 0.471278 0.239342 0.112 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Y Y -2.7962 3.5667 '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
Cl2 Y1 Co2 49.43(2) . . ?
O1 Y1 Co2 171.10(6) . . ?
O1 Y1 Cl2 121.67(7) . . ?
O1 Y1 O4 141.46(9) . . ?
O1 Y1 O7 72.65(9) . . ?
O1 Y1 O8 71.91(9) . . ?
O2 Y1 Co2 118.23(6) . . ?
O2 Y1 Cl2 166.67(7) . . ?
O2 Y1 O1 70.63(9) . . ?
O2 Y1 O4 94.48(9) . . ?
O2 Y1 O5 89.23(9) . . ?
O2 Y1 O7 97.26(10) . . ?
O2 Y1 O8 108.42(9) . . ?
O4 Y1 Co2 42.68(6) . . ?
O4 Y1 Cl2 78.60(7) . . ?
O4 Y1 O7 145.77(9) . . ?
O4 Y1 O8 80.22(9) . . ?
O5 Y1 Co2 41.06(6) . . ?
O5 Y1 Cl2 77.63(6) . . ?
O5 Y1 O1 143.34(9) . . ?
O5 Y1 O4 67.84(9) . . ?
O5 Y1 O7 80.26(10) . . ?
O5 Y1 O8 144.71(9) . . ?
O7 Y1 Co2 104.19(7) . . ?
O7 Y1 Cl2 82.87(7) . . ?
O7 Y1 O8 125.32(10) . . ?
O8 Y1 Co2 104.47(6) . . ?
O8 Y1 Cl2 81.85(7) . . ?
O1 Co1 Cl1 90.41(7) . . ?
O1 Co1 O2 71.85(9) . . ?
O1 Co1 O3 86.71(9) . . ?
O1 Co1 N1 143.71(11) . . ?
O1 Co1 N2 73.37(10) . . ?
O1 Co1 N3 143.80(10) . . ?
O2 Co1 Cl1 89.83(7) . . ?
O3 Co1 Cl1 176.98(7) . . ?
O3 Co1 O2 88.43(9) . . ?
O3 Co1 N2 90.74(10) . . ?
N1 Co1 Cl1 94.66(8) . . ?
N1 Co1 O2 143.89(11) . . ?
N1 Co1 O3 88.20(11) . . ?
N1 Co1 N2 70.79(11) . . ?
N1 Co1 N3 71.77(11) . . ?
N2 Co1 Cl1 89.27(8) . . ?
N2 Co1 O2 145.20(10) . . ?
N3 Co1 Cl1 93.54(8) . . ?
N3 Co1 O2 72.20(10) . . ?
N3 Co1 O3 88.28(11) . . ?
N3 Co1 N2 142.56(11) . . ?
Cl2 Co2 Y1 54.16(2) . . ?
O4 Co2 Y1 44.21(7) . . ?
O4 Co2 Cl2 83.57(7) . . ?
O5 Co2 Y1 43.51(6) . . ?
O5 Co2 Cl2 83.35(7) . . ?
O5 Co2 O4 70.79(9) . . ?
O5 Co2 N4 143.93(11) . . ?
O5 Co2 N5 143.87(11) . . ?
O5 Co2 N6 72.95(10) . . ?
O6 Co2 Y1 119.85(10) . . ?
O6 Co2 Cl2 173.88(10) . . ?
O6 Co2 O4 92.34(12) . . ?
O6 Co2 O5 91.02(12) . . ?
O6 Co2 N4 92.77(13) . . ?
O6 Co2 N5 91.13(12) . . ?
O6 Co2 N6 87.00(12) . . ?
N4 Co2 Y1 147.35(9) . . ?
N4 Co2 Cl2 93.20(9) . . ?
N4 Co2 O4 144.70(11) . . ?
N4 Co2 N5 71.91(12) . . ?
N4 Co2 N6 71.46(12) . . ?
N5 Co2 Y1 106.36(8) . . ?
N5 Co2 Cl2 92.03(9) . . ?
N5 Co2 O4 73.08(11) . . ?
N5 Co2 N6 143.18(12) . . ?
N6 Co2 Y1 106.36(8) . . ?
N6 Co2 Cl2 93.60(9) . . ?
N6 Co2 O4 143.72(10) . . ?
Co2 Cl2 Y1 76.41(3) . . ?
Co1 O1 Y1 109.77(10) . . ?
C8 O1 Y1 129.4(2) . . ?
C8 O1 Co1 117.5(2) . . ?
Y1 O2 Co1 106.51(10) . . ?
C15 O2 Y1 137.3(2) . . ?
C15 O2 Co1 115.5(2) . . ?
Co1 O3 H3 103.9 . . ?
C39 O3 Co1 121.6(2) . . ?
C39 O3 H3 109.5 . . ?
Co2 O4 Y1 93.11(9) . . ?
C27 O4 Y1 132.2(2) . . ?
C27 O4 Co2 116.1(2) . . ?
Co2 O5 Y1 95.43(9) . . ?
C34 O5 Y1 134.8(2) . . ?
C34 O5 Co2 117.7(2) . . ?
Co2 O6 H6 121.9 . . ?
C40 O6 Co2 128.1(3) . . ?
C40 O6 H6 109.5 . . ?
Y1 O7 H7 111.1 . . ?
C41 O7 Y1 138.6(3) . . ?
C41 O7 H7 109.5 . . ?
Y1 O8 H8 114.3 . . ?
C42 O8 Y1 135.7(2) . . ?
C42 O8 H8 109.5 . . ?
C1 N1 Co1 120.7(3) . . ?
C5 N1 Co1 119.3(2) . . ?
C5 N1 C1 119.8(3) . . ?
C6 N2 Co1 119.9(3) . . ?
C6 N2 C7 124.7(3) . . ?
C7 N2 Co1 115.4(2) . . ?
C13 N3 Co1 118.8(3) . . ?
C13 N3 C14 122.7(3) . . ?
C14 N3 Co1 118.6(2) . . ?
C20 N4 Co2 119.5(3) . . ?
C20 N4 C24 120.6(3) . . ?
C24 N4 Co2 119.9(3) . . ?
C25 N5 Co2 118.5(3) . . ?
C25 N5 C26 124.0(4) . . ?
C26 N5 Co2 117.5(2) . . ?
C32 N6 Co2 118.9(3) . . ?
C32 N6 C33 124.8(3) . . ?
C33 N6 Co2 116.2(2) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 113.2(3) . . ?
C2 C1 C6 125.4(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(4) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C13 113.4(3) . . ?
C4 C5 C13 124.6(4) . . ?
N2 C6 C1 115.3(4) . . ?
N2 C6 H6A 122.3 . . ?
C1 C6 H6A 122.3 . . ?
C8 C7 N2 113.3(3) . . ?
C8 C7 C12 121.6(3) . . ?
C12 C7 N2 125.0(3) . . ?
O1 C8 C7 119.4(3) . . ?
O1 C8 C9 123.0(3) . . ?
C7 C8 C9 117.6(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
N3 C13 C5 116.6(3) . . ?
N3 C13 H13 121.7 . . ?
C5 C13 H13 121.7 . . ?
N3 C14 C15 114.3(3) . . ?
C19 C14 N3 124.9(3) . . ?
C19 C14 C15 120.9(3) . . ?
O2 C15 C14 119.4(3) . . ?
O2 C15 C16 122.7(3) . . ?
C16 C15 C14 117.9(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
N4 C20 C21 121.3(4) . . ?
N4 C20 C25 113.9(3) . . ?
C21 C20 C25 124.8(4) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.7(4) . . ?
C24 C23 H23 121.2 . . ?
N4 C24 C23 121.6(4) . . ?
N4 C24 C32 113.6(3) . . ?
C23 C24 C32 124.8(4) . . ?
N5 C25 C20 116.1(4) . . ?
N5 C25 H25 121.9 . . ?
C20 C25 H25 121.9 . . ?
N5 C26 C27 113.0(3) . . ?
C31 C26 N5 126.1(4) . . ?
C31 C26 C27 120.9(4) . . ?
O4 C27 C26 120.1(3) . . ?
O4 C27 C28 122.4(4) . . ?
C28 C27 C26 117.5(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
N6 C32 C24 115.6(4) . . ?
N6 C32 H32 122.2 . . ?
C24 C32 H32 122.2 . . ?
N6 C33 C34 112.6(3) . . ?
C38 C33 N6 126.8(3) . . ?
C38 C33 C34 120.6(3) . . ?
O5 C34 C33 119.5(3) . . ?
O5 C34 C35 122.5(3) . . ?
C35 C34 C33 118.0(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(4) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.7 . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl4 C46 Cl5 112.6(5) . . ?
Cl4 C46 Cl6 108.6(4) . . ?
Cl4 C46 H46 108.5 . . ?
Cl5 C46 Cl6 110.1(4) . . ?
Cl5 C46 H46 108.5 . . ?
Cl6 C46 H46 108.5 . . ?
C44 O10 H10A 109.5 . . ?
O10 C44 H44A 109.5 . . ?
O10 C44 H44B 109.5 . . ?
O10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O11 H11A 109.5 . . ?
O11 C45 H45A 109.5 . . ?
O11 C45 H45B 109.5 . . ?
O11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 O9 H9A 109.5 . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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
Y1 Co2 3.2658(6) . ?
Y1 Cl2 2.7237(9) . ?
Y1 O1 2.275(2) . ?
Y1 O2 2.224(2) . ?
Y1 O4 2.281(3) . ?
Y1 O5 2.259(2) . ?
Y1 O7 2.340(3) . ?
Y1 O8 2.370(2) . ?
Co1 Cl1 2.4889(10) . ?
Co1 O1 2.143(2) . ?
Co1 O2 2.286(2) . ?
Co1 O3 2.201(3) . ?
Co1 N1 2.167(3) . ?
Co1 N2 2.215(3) . ?
Co1 N3 2.195(3) . ?
Co2 Cl2 2.5523(11) . ?
Co2 O4 2.217(2) . ?
Co2 O5 2.155(2) . ?
Co2 O6 2.136(3) . ?
Co2 N4 2.159(3) . ?
Co2 N5 2.198(3) . ?
Co2 N6 2.216(3) . ?
O1 C8 1.328(4) . ?
O2 C15 1.331(4) . ?
O3 H3 0.8400 . ?
O3 C39 1.415(5) . ?
O4 C27 1.322(5) . ?
O5 C34 1.320(4) . ?
O6 H6 0.8400 . ?
O6 C40 1.369(7) . ?
O7 H7 0.8400 . ?
O7 C41 1.436(5) . ?
O8 H8 0.8400 . ?
O8 C42 1.437(4) . ?
N1 C1 1.337(5) . ?
N1 C5 1.336(5) . ?
N2 C6 1.285(5) . ?
N2 C7 1.402(5) . ?
N3 C13 1.282(5) . ?
N3 C14 1.405(5) . ?
N4 C20 1.329(5) . ?
N4 C24 1.336(5) . ?
N5 C25 1.288(5) . ?
N5 C26 1.403(5) . ?
N6 C32 1.277(5) . ?
N6 C33 1.401(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.460(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 C13 1.450(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(5) . ?
C7 C12 1.400(5) . ?
C8 C9 1.410(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.408(5) . ?
C14 C19 1.395(5) . ?
C15 C16 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(6) . ?
C20 C25 1.452(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(5) . ?
C24 C32 1.466(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(5) . ?
C26 C31 1.394(6) . ?
C27 C28 1.401(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.366(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.406(5) . ?
C33 C38 1.388(5) . ?
C34 C35 1.398(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl4 C46 1.687(7) . ?
Cl5 C46 1.700(8) . ?
Cl6 C46 1.744(8) . ?
C46 H46 1.0000 . ?
O10 H10A 0.8400 . ?
O10 C44 1.336(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O11 H11A 0.8400 . ?
O11 C45 1.461(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C43 1.422(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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
Y1 O1 C8 C7 165.3(2) . . . . ?
Y1 O1 C8 C9 -14.2(5) . . . . ?
Y1 O2 C15 C14 -172.6(2) . . . . ?
Y1 O2 C15 C16 8.7(6) . . . . ?
Y1 O4 C27 C26 -116.7(3) . . . . ?
Y1 O4 C27 C28 62.0(5) . . . . ?
Y1 O5 C34 C33 122.6(3) . . . . ?
Y1 O5 C34 C35 -57.2(5) . . . . ?
Co1 O1 C8 C7 8.2(4) . . . . ?
Co1 O1 C8 C9 -171.3(3) . . . . ?
Co1 O2 C15 C14 -3.7(4) . . . . ?
Co1 O2 C15 C16 177.5(3) . . . . ?
Co1 N1 C1 C2 -177.1(3) . . . . ?
Co1 N1 C1 C6 3.7(4) . . . . ?
Co1 N1 C5 C4 176.8(3) . . . . ?
Co1 N1 C5 C13 -3.8(4) . . . . ?
Co1 N2 C6 C1 3.5(4) . . . . ?
Co1 N2 C7 C8 -7.1(4) . . . . ?
Co1 N2 C7 C12 172.8(3) . . . . ?
Co1 N3 C13 C5 -0.6(4) . . . . ?
Co1 N3 C14 C15 1.9(4) . . . . ?
Co1 N3 C14 C19 -177.2(3) . . . . ?
Co2 O4 C27 C26 5.1(4) . . . . ?
Co2 O4 C27 C28 -176.2(3) . . . . ?
Co2 O5 C34 C33 -9.5(4) . . . . ?
Co2 O5 C34 C35 170.6(3) . . . . ?
Co2 N4 C20 C21 179.0(3) . . . . ?
Co2 N4 C20 C25 -2.2(5) . . . . ?
Co2 N4 C24 C23 179.9(3) . . . . ?
Co2 N4 C24 C32 -2.5(5) . . . . ?
Co2 N5 C25 C20 1.1(5) . . . . ?
Co2 N5 C26 C27 -0.1(4) . . . . ?
Co2 N5 C26 C31 -178.5(3) . . . . ?
Co2 N6 C32 C24 8.2(5) . . . . ?
Co2 N6 C33 C34 6.5(4) . . . . ?
Co2 N6 C33 C38 -171.7(3) . . . . ?
O1 C8 C9 C10 -179.7(3) . . . . ?
O2 C15 C16 C17 179.0(4) . . . . ?
O4 C27 C28 C29 -175.8(4) . . . . ?
O5 C34 C35 C36 179.7(4) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N1 C1 C6 N2 -4.5(5) . . . . ?
N1 C5 C13 N3 2.8(5) . . . . ?
N2 C7 C8 O1 -0.5(5) . . . . ?
N2 C7 C8 C9 179.1(3) . . . . ?
N2 C7 C12 C11 -179.5(3) . . . . ?
N3 C14 C15 O2 1.3(5) . . . . ?
N3 C14 C15 C16 -179.9(3) . . . . ?
N3 C14 C19 C18 179.7(4) . . . . ?
N4 C20 C21 C22 1.3(7) . . . . ?
N4 C20 C25 N5 0.7(6) . . . . ?
N4 C24 C32 N6 -3.8(6) . . . . ?
N5 C26 C27 O4 -3.3(5) . . . . ?
N5 C26 C27 C28 177.9(3) . . . . ?
N5 C26 C31 C30 -179.0(4) . . . . ?
N6 C33 C34 O5 1.8(5) . . . . ?
N6 C33 C34 C35 -178.4(3) . . . . ?
N6 C33 C38 C37 178.0(4) . . . . ?
C1 N1 C5 C4 0.8(6) . . . . ?
C1 N1 C5 C13 -179.8(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C1 C6 N2 176.3(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C3 C4 C5 C13 -179.8(4) . . . . ?
C4 C5 C13 N3 -177.9(4) . . . . ?
C5 N1 C1 C2 -1.2(6) . . . . ?
C5 N1 C1 C6 179.6(3) . . . . ?
C6 N2 C7 C8 176.8(3) . . . . ?
C6 N2 C7 C12 -3.2(6) . . . . ?
C6 C1 C2 C3 -179.6(4) . . . . ?
C7 N2 C6 C1 179.4(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C12 C7 C8 O1 179.6(3) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
C13 N3 C14 C15 -177.3(3) . . . . ?
C13 N3 C14 C19 3.5(6) . . . . ?
C14 N3 C13 C5 178.7(3) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C14 C19 C18 0.6(6) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C14 0.0(6) . . . . ?
C19 C14 C15 O2 -179.5(3) . . . . ?
C19 C14 C15 C16 -0.7(6) . . . . ?
C20 N4 C24 C23 -1.2(7) . . . . ?
C20 N4 C24 C32 176.4(4) . . . . ?
C20 C21 C22 C23 -1.8(7) . . . . ?
C21 C20 C25 N5 179.4(4) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C22 C23 C24 N4 0.7(7) . . . . ?
C22 C23 C24 C32 -176.7(4) . . . . ?
C23 C24 C32 N6 173.7(4) . . . . ?
C24 N4 C20 C21 0.1(6) . . . . ?
C24 N4 C20 C25 178.9(4) . . . . ?
C25 N5 C26 C27 178.8(4) . . . . ?
C25 N5 C26 C31 0.3(6) . . . . ?
C25 C20 C21 C22 -177.3(4) . . . . ?
C26 N5 C25 C20 -177.8(4) . . . . ?
C26 C27 C28 C29 2.9(6) . . . . ?
C27 C26 C31 C30 2.7(6) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C26 -1.0(7) . . . . ?
C31 C26 C27 O4 175.2(4) . . . . ?
C31 C26 C27 C28 -3.6(6) . . . . ?
C32 N6 C33 C34 -168.6(4) . . . . ?
C32 N6 C33 C38 13.2(6) . . . . ?
C33 N6 C32 C24 -176.8(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C33 C38 C37 -0.1(6) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 C33 0.4(6) . . . . ?
C38 C33 C34 O5 -179.9(3) . . . . ?
C38 C33 C34 C35 0.0(6) . . . . ?
