#------------------------------------------------------------------------------
#$Date: 2024-07-05 02:34:49 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063330.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_7063330
loop_
_publ_author_name
'Finogenov, Daniil N.'
'Faraonov, Maxim A.'
'Kopylova, Alina S.'
'Ivanov, Timur E.'
'Romanenko, Nikita R.'
'Yakushev, Ilya A.'
'Konarev, Dmitri V.'
'Stuzhin, Pavel A.'
_publ_section_title
;
 Perchlorinated vanadyl tetrapyrazinoporphyrazine: spectral, redox and
 magnetic properties
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10067
_journal_page_last               10073
_journal_paper_doi               10.1039/D4NJ01145G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C24 Cl8 N16 O V, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C60 H72 Cl8 K2 N20 O13 V'
_chemical_formula_weight         1694.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.879(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.429(3)
_cell_length_b                   14.116(3)
_cell_length_c                   18.892(5)
_cell_measurement_reflns_used    17212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.517
_cell_measurement_theta_min      1.973
_cell_volume                     3762.4(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75268
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22884
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.517
_diffrn_reflns_theta_max         26.517
_diffrn_reflns_theta_min         1.973
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_description       nugget
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0608
_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)+7.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5457
_reflns_number_total             6346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01145g2.cif
_cod_data_source_block           ma27
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063330
_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_min   0.850
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
V1 V 0.50900(8) 0.53233(8) 0.48534(7) 0.0241(3) Uani 0.5 1 d . . P A -1
Cl1 Cl 0.96331(7) 0.24667(9) 0.49357(7) 0.0576(3) Uani 1 1 d . . . . .
Cl2 Cl 0.81058(8) 0.19840(9) 0.32695(7) 0.0537(3) Uani 1 1 d . . . . .
Cl3 Cl 0.21119(8) 0.37574(8) 0.04926(6) 0.0487(3) Uani 1 1 d . . . . .
Cl4 Cl 0.05298(8) 0.46858(10) 0.09012(6) 0.0604(3) Uani 1 1 d . . . . .
O1 O 0.5316(3) 0.6309(3) 0.4547(3) 0.0270(10) Uani 0.5 1 d . . P . .
N1 N 0.7346(2) 0.4520(2) 0.60252(18) 0.0321(7) Uani 1 1 d . . . . .
N2 N 0.5993(2) 0.4367(2) 0.47570(17) 0.0307(7) Uani 1 1 d . . . . .
N3 N 0.5038(2) 0.3922(2) 0.33990(18) 0.0320(7) Uani 1 1 d . . . . .
N4 N 0.40664(19) 0.4727(2) 0.39516(17) 0.0301(7) Uani 1 1 d . . . . .
N5 N 0.8296(2) 0.3367(2) 0.51569(19) 0.0366(8) Uani 1 1 d . . . . .
N6 N 0.6925(2) 0.3011(2) 0.36085(19) 0.0362(7) Uani 1 1 d . . . . .
N7 N 0.3230(2) 0.3944(2) 0.19601(18) 0.0366(8) Uani 1 1 d . . . . .
N8 N 0.1792(2) 0.4841(2) 0.23127(18) 0.0377(8) Uani 1 1 d . . . . .
C1 C 0.6930(2) 0.4223(2) 0.5274(2) 0.0307(8) Uani 1 1 d . . . . .
C2 C 0.7386(2) 0.3698(3) 0.4897(2) 0.0325(8) Uani 1 1 d . . . . .
C3 C 0.6720(2) 0.3530(2) 0.4128(2) 0.0316(8) Uani 1 1 d . . . . .
C4 C 0.5858(3) 0.3953(2) 0.4055(2) 0.0306(8) Uani 1 1 d . . . . .
C5 C 0.8485(3) 0.2889(3) 0.4645(2) 0.0407(10) Uani 1 1 d . . . . .
C6 C 0.7795(3) 0.2693(3) 0.3876(2) 0.0394(9) Uani 1 1 d . . . . .
C7 C 0.4257(3) 0.4273(2) 0.3380(2) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.3379(3) 0.4265(2) 0.2667(2) 0.0304(8) Uani 1 1 d . . . . .
C9 C 0.2684(2) 0.4713(3) 0.2842(2) 0.0316(8) Uani 1 1 d . . . . .
C10 C 0.3112(2) 0.5015(3) 0.3652(2) 0.0313(8) Uani 1 1 d . . . . .
C11 C 0.2352(3) 0.4097(3) 0.1438(2) 0.0387(9) Uani 1 1 d . . . . .
C12 C 0.1647(3) 0.4519(3) 0.1615(2) 0.0423(10) Uani 1 1 d . . . . .
K1 K 0.7212(6) 0.9465(7) 0.7029(5) 0.0333(11) Uani 0.585(11) 1 d . . P B 1
K1' K 0.7149(8) 0.9533(9) 0.7201(6) 0.0299(14) Uani 0.415(11) 1 d . . P B 2
O2 O 0.8228(5) 0.8244(5) 0.6371(5) 0.0505(13) Uani 0.585(11) 1 d D U P B 1
O2' O 0.8305(8) 0.8384(8) 0.6690(7) 0.0505(13) Uani 0.415(11) 1 d D U P B 2
O3 O 0.6323(2) 0.7931(2) 0.61324(17) 0.0444(7) Uani 1 1 d . . . . .
O4 O 0.8524(7) 0.9126(9) 0.8611(7) 0.047(3) Uani 0.585(11) 1 d . . P B 1
O4' O 0.8203(11) 0.9056(11) 0.8747(11) 0.048(4) Uani 0.415(11) 1 d . . P B 2
O5 O 0.6393(3) 0.9051(3) 0.81490(19) 0.0696(11) Uani 1 1 d . . . . .
O6 O 0.7927(2) 1.1236(2) 0.6912(2) 0.0600(10) Uani 1 1 d . . . . .
O7 O 0.59425(17) 1.09993(17) 0.62444(15) 0.0341(6) Uani 1 1 d . . . . .
N9 N 0.9330(7) 0.9687(7) 0.7489(7) 0.048(2) Uani 0.585(11) 1 d . . P B 1
N9' N 0.9300(8) 0.9806(9) 0.7901(10) 0.050(3) Uani 0.415(11) 1 d . . P B 2
N10 N 0.5077(2) 0.9223(2) 0.65243(19) 0.0363(7) Uani 1 1 d . . . . .
C13 C 0.9614(6) 0.9119(7) 0.6967(7) 0.052(2) Uani 0.585(11) 1 d . . P B 1
H13A H 0.942151 0.945739 0.646788 0.062 Uiso 0.585(11) 1 calc R U P B 1
H13B H 1.031356 0.906552 0.719405 0.062 Uiso 0.585(11) 1 calc R U P B 1
C13' C 0.9735(10) 0.9283(13) 0.7472(13) 0.061(5) Uani 0.415(11) 1 d . . P B 2
H13C H 1.042156 0.921502 0.779372 0.073 Uiso 0.415(11) 1 calc R U P B 2
H13D H 0.966130 0.964468 0.700137 0.073 Uiso 0.415(11) 1 calc R U P B 2
C14 C 0.9208(7) 0.8169(9) 0.6819(7) 0.057(3) Uani 0.585(11) 1 d D . P B 1
H14A H 0.950892 0.778983 0.653914 0.068 Uiso 0.585(11) 1 calc R U P B 1
H14B H 0.932303 0.784692 0.731495 0.068 Uiso 0.585(11) 1 calc R U P B 1
C14' C 0.9290(9) 0.8291(13) 0.7233(11) 0.065(5) Uani 0.415(11) 1 d D . P B 2
H14C H 0.964680 0.792988 0.698886 0.078 Uiso 0.415(11) 1 calc R U P B 2
H14D H 0.932598 0.793885 0.769725 0.078 Uiso 0.415(11) 1 calc R U P B 2
C15 C 0.7832(7) 0.7334(7) 0.6194(7) 0.0555(15) Uani 0.585(11) 1 d D U P B 1
H15A H 0.791384 0.697925 0.666871 0.067 Uiso 0.585(11) 1 calc R U P B 1
H15B H 0.811884 0.696707 0.589630 0.067 Uiso 0.585(11) 1 calc R U P B 1
C15' C 0.7841(9) 0.7503(11) 0.6370(9) 0.0555(15) Uani 0.415(11) 1 d D U P B 2
H15C H 0.781718 0.712030 0.680076 0.067 Uiso 0.415(11) 1 calc R U P B 2
H15D H 0.824835 0.715752 0.616488 0.067 Uiso 0.415(11) 1 calc R U P B 2
C16 C 0.6831(4) 0.7534(4) 0.5725(3) 0.0648(12) Uani 1 1 d D U . . .
H16C H 0.679829 0.794206 0.528856 0.078 Uiso 0.415(11) 1 calc R U P B 2
H16D H 0.659726 0.689202 0.552816 0.078 Uiso 0.415(11) 1 calc R U P B 2
H16A H 0.678932 0.797434 0.530442 0.078 Uiso 0.585(11) 1 calc R U P B 1
H16B H 0.651575 0.693611 0.547978 0.078 Uiso 0.585(11) 1 calc R U P B 1
C17 C 0.5352(3) 0.8120(3) 0.5622(3) 0.0501(11) Uani 1 1 d . . . . .
H17A H 0.507765 0.756213 0.528883 0.060 Uiso 1 1 calc R U . . .
H17B H 0.532263 0.866613 0.528389 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4797(3) 0.8334(3) 0.6092(3) 0.0430(10) Uani 1 1 d . . . . .
H18A H 0.411616 0.836717 0.574374 0.052 Uiso 1 1 calc R U . . .
H18B H 0.488180 0.780880 0.646116 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9874(7) 0.9378(8) 0.8289(7) 0.057(3) Uani 0.585(11) 1 d . . P B 1
H19A H 1.051111 0.967028 0.848238 0.069 Uiso 0.585(11) 1 calc R U P B 1
H19B H 0.995608 0.868228 0.829552 0.069 Uiso 0.585(11) 1 calc R U P B 1
C19' C 0.969(2) 0.9483(19) 0.8694(19) 0.064(8) Uani 0.415(11) 1 d . . P B 2
H19C H 1.028632 0.982376 0.898383 0.077 Uiso 0.415(11) 1 calc R U P B 2
H19D H 0.983564 0.880047 0.870310 0.077 Uiso 0.415(11) 1 calc R U P B 2
C20 C 0.9404(11) 0.9637(15) 0.8828(11) 0.055(5) Uani 0.585(11) 1 d . . P B 1
H20A H 0.983157 0.947796 0.936781 0.066 Uiso 0.585(11) 1 calc R U P B 1
H20B H 0.927972 1.032734 0.880056 0.066 Uiso 0.585(11) 1 calc R U P B 1
C20' C 0.9037(11) 0.9624(10) 0.9106(9) 0.055(4) Uani 0.415(11) 1 d . . P B 2
H20C H 0.937043 0.944181 0.965664 0.066 Uiso 0.415(11) 1 calc R U P B 2
H20D H 0.885811 1.030026 0.908365 0.066 Uiso 0.415(11) 1 calc R U P B 2
C21 C 0.8103(10) 0.9309(12) 0.9151(8) 0.066(4) Uani 0.585(11) 1 d . . P B 1
H21A H 0.797622 0.999477 0.916612 0.079 Uiso 0.585(11) 1 calc R U P B 1
H21B H 0.853442 0.910360 0.967771 0.079 Uiso 0.585(11) 1 calc R U P B 1
C21' C 0.7688(14) 0.8934(11) 0.9193(10) 0.048(4) Uani 0.415(11) 1 d . . P B 2
H21C H 0.751721 0.956090 0.933454 0.058 Uiso 0.415(11) 1 calc R U P B 2
H21D H 0.808108 0.859767 0.967699 0.058 Uiso 0.415(11) 1 calc R U P B 2
C22 C 0.7184(10) 0.8753(11) 0.8876(8) 0.059(4) Uani 0.585(11) 1 d . . P B 1
H22A H 0.733328 0.808423 0.881343 0.071 Uiso 0.585(11) 1 calc R U P B 1
H22B H 0.695213 0.876919 0.929382 0.071 Uiso 0.585(11) 1 calc R U P B 1
C22' C 0.6816(11) 0.8384(10) 0.8767(8) 0.039(3) Uani 0.415(11) 1 d . . P B 2
H22C H 0.694916 0.776739 0.858196 0.047 Uiso 0.415(11) 1 calc R U P B 2
H22D H 0.643227 0.828742 0.907215 0.047 Uiso 0.415(11) 1 calc R U P B 2
C23 C 0.5482(5) 0.8595(4) 0.7842(4) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.523884 0.852893 0.825063 0.094 Uiso 1 1 calc R U . . .
H23B H 0.553522 0.795481 0.764859 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4826(4) 0.9191(3) 0.7197(3) 0.0521(12) Uani 1 1 d . . . . .
H24A H 0.417386 0.893978 0.702985 0.063 Uiso 1 1 calc R U . . .
H24B H 0.482952 0.984399 0.738953 0.063 Uiso 1 1 calc R U . . .
C25 C 0.9537(6) 1.0700(7) 0.7425(7) 0.055(3) Uani 0.585(11) 1 d . . P B 1
H25A H 1.016553 1.075343 0.740238 0.066 Uiso 0.585(11) 1 calc R U P B 1
H25B H 0.957242 1.103571 0.789607 0.066 Uiso 0.585(11) 1 calc R U P B 1
C25' C 0.9496(9) 1.0836(9) 0.7904(11) 0.060(4) Uani 0.415(11) 1 d . . P B 2
H25C H 1.017233 1.093163 0.800863 0.072 Uiso 0.415(11) 1 calc R U P B 2
H25D H 0.937414 1.114509 0.832584 0.072 Uiso 0.415(11) 1 calc R U P B 2
C26 C 0.8806(8) 1.1182(9) 0.6723(7) 0.047(3) Uani 0.585(11) 1 d . . P B 1
H26A H 0.867417 1.080394 0.624860 0.057 Uiso 0.585(11) 1 calc R U P B 1
H26B H 0.901961 1.182207 0.665098 0.057 Uiso 0.585(11) 1 calc R U P B 1
C26' C 0.8876(11) 1.1305(12) 0.7128(12) 0.059(5) Uani 0.415(11) 1 d . . P B 2
H26C H 0.904470 1.198498 0.715829 0.071 Uiso 0.415(11) 1 calc R U P B 2
H26D H 0.903481 1.101767 0.671783 0.071 Uiso 0.415(11) 1 calc R U P B 2
C27 C 0.7304(3) 1.1882(3) 0.6364(3) 0.0464(11) Uani 1 1 d . . . . .
H27A H 0.718957 1.167729 0.583238 0.056 Uiso 1 1 calc R U . . .
H27B H 0.758957 1.252224 0.644896 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6390(3) 1.1902(3) 0.6464(2) 0.0378(9) Uani 1 1 d . . . . .
H28A H 0.651281 1.203805 0.701003 0.045 Uiso 1 1 calc R U . . .
H28B H 0.597242 1.240433 0.613528 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5066(3) 1.0969(3) 0.6338(2) 0.0359(9) Uani 1 1 d . . . . .
H29A H 0.465010 1.149648 0.605028 0.043 Uiso 1 1 calc R U . . .
H29B H 0.518766 1.103205 0.689237 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4597(3) 1.0033(3) 0.6029(2) 0.0366(9) Uani 1 1 d . . . . .
H30A H 0.393289 1.005684 0.597709 0.044 Uiso 1 1 calc R U . . .
H30B H 0.458528 0.993228 0.550685 0.044 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 0.0027 0.0018 '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 0.1626 0.1783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2176 0.2801 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3197 0.5938 '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
O1 V1 N4 105.87(19) . . ?
O1 V1 N2 107.0(2) . . ?
N4 V1 N2 88.69(13) . . ?
C10 N1 C1 122.2(3) 3_666 . ?
C4 N2 C1 108.7(3) . . ?
C4 N2 V1 122.1(2) . . ?
C1 N2 V1 126.7(2) . . ?
C7 N3 C4 121.6(3) . . ?
C7 N4 C10 109.8(3) . . ?
C7 N4 V1 121.3(2) . . ?
C10 N4 V1 124.3(2) . . ?
C5 N5 C2 114.5(3) . . ?
C6 N6 C3 114.1(3) . . ?
C11 N7 C8 113.3(4) . . ?
C12 N8 C9 113.7(4) . . ?
N1 C1 N2 127.0(3) . . ?
N1 C1 C2 124.8(3) . . ?
N2 C1 C2 108.2(3) . . ?
N5 C2 C1 130.7(3) . . ?
N5 C2 C3 121.5(4) . . ?
C1 C2 C3 107.8(3) . . ?
N6 C3 C4 129.9(3) . . ?
N6 C3 C2 123.0(3) . . ?
C4 C3 C2 107.0(3) . . ?
N3 C4 N2 127.4(3) . . ?
N3 C4 C3 124.3(3) . . ?
N2 C4 C3 108.3(3) . . ?
N5 C5 C6 123.5(4) . . ?
N5 C5 Cl1 116.7(3) . . ?
C6 C5 Cl1 119.8(3) . . ?
N6 C6 C5 123.3(4) . . ?
N6 C6 Cl2 117.3(3) . . ?
C5 C6 Cl2 119.4(3) . . ?
N3 C7 N4 130.3(3) . . ?
N3 C7 C8 121.7(3) . . ?
N4 C7 C8 108.0(3) . . ?
N7 C8 C9 123.5(3) . . ?
N7 C8 C7 129.6(4) . . ?
C9 C8 C7 106.9(3) . . ?
N8 C9 C8 122.6(4) . . ?
N8 C9 C10 129.0(4) . . ?
C8 C9 C10 108.4(3) . . ?
N1 C10 N4 130.1(3) 3_666 . ?
N1 C10 C9 122.9(3) 3_666 . ?
N4 C10 C9 107.0(3) . . ?
N7 C11 C12 123.4(4) . . ?
N7 C11 Cl3 116.5(3) . . ?
C12 C11 Cl3 120.1(3) . . ?
N8 C12 C11 123.4(3) . . ?
N8 C12 Cl4 116.4(3) . . ?
C11 C12 Cl4 120.2(3) . . ?
O3 K1 O6 140.8(3) . . ?
O3 K1 O4 118.2(4) . . ?
O6 K1 O4 95.5(4) . . ?
O3 K1 O7 102.0(3) . . ?
O6 K1 O7 59.6(2) . . ?
O4 K1 O7 134.3(4) . . ?
O3 K1 O2 59.6(2) . . ?
O6 K1 O2 101.4(3) . . ?
O4 K1 O2 94.0(4) . . ?
O7 K1 O2 126.3(3) . . ?
O3 K1 O5 92.0(3) . . ?
O6 K1 O5 122.6(3) . . ?
O4 K1 O5 63.1(2) . . ?
O7 K1 O5 96.8(2) . . ?
O2 K1 O5 130.7(4) . . ?
O3 K1 N9 117.9(3) . . ?
O6 K1 N9 60.9(3) . . ?
O4 K1 N9 60.0(3) . . ?
O7 K1 N9 119.7(4) . . ?
O2 K1 N9 58.8(3) . . ?
O5 K1 N9 122.9(4) . . ?
O3 K1 N10 60.9(2) . . ?
O6 K1 N10 119.2(3) . . ?
O4 K1 N10 121.3(3) . . ?
O7 K1 N10 60.20(19) . . ?
O2 K1 N10 119.8(3) . . ?
O5 K1 N10 58.49(18) . . ?
N9 K1 N10 178.5(3) . . ?
O5 K1' O4' 56.5(4) . . ?
O5 K1' O6 134.4(4) . . ?
O4' K1' O6 107.1(5) . . ?
O5 K1' O2' 127.0(6) . . ?
O4' K1' O2' 92.2(5) . . ?
O6 K1' O2' 92.6(4) . . ?
O5 K1' O7 105.3(4) . . ?
O4' K1' O7 141.8(5) . . ?
O6 K1' O7 59.1(3) . . ?
O2' K1' O7 122.0(4) . . ?
O5 K1' O3 94.6(4) . . ?
O4' K1' O3 116.0(6) . . ?
O6 K1' O3 128.0(4) . . ?
O2' K1' O3 59.3(3) . . ?
O7 K1' O3 97.5(3) . . ?
O5 K1' N10 63.2(3) . . ?
O4' K1' N10 119.1(5) . . ?
O6 K1' N10 120.7(4) . . ?
O2' K1' N10 119.0(4) . . ?
O7 K1' N10 61.5(3) . . ?
O3 K1' N10 59.9(2) . . ?
O5 K1' N9' 116.6(5) . . ?
O4' K1' N9' 60.5(5) . . ?
O6 K1' N9' 60.4(3) . . ?
O2' K1' N9' 60.0(4) . . ?
O7 K1' N9' 119.6(5) . . ?
O3 K1' N9' 119.0(4) . . ?
N10 K1' N9' 178.7(5) . . ?
C15 O2 C14 109.4(8) . . ?
C15 O2 K1 112.6(5) . . ?
C14 O2 K1 114.8(6) . . ?
C15' O2' C14' 114.7(11) . . ?
C15' O2' K1' 111.1(7) . . ?
C14' O2' K1' 115.5(8) . . ?
C16 O3 C17 111.3(4) . . ?
C16 O3 K1 113.5(3) . . ?
C17 O3 K1 113.0(3) . . ?
C16 O3 K1' 119.6(4) . . ?
C17 O3 K1' 111.1(3) . . ?
C21 O4 C20 110.6(12) . . ?
C21 O4 K1 112.0(7) . . ?
C20 O4 K1 113.3(10) . . ?
C21' O4' C20' 114.1(16) . . ?
C21' O4' K1' 115.7(10) . . ?
C20' O4' K1' 113.1(10) . . ?
C22' O5 C23 94.8(7) . . ?
C23 O5 C22 123.4(7) . . ?
C22' O5 K1' 123.3(8) . . ?
C23 O5 K1' 118.6(4) . . ?
C23 O5 K1 115.8(3) . . ?
C22 O5 K1 107.0(6) . . ?
C26' O6 C27 120.3(8) . . ?
C27 O6 C26 105.3(5) . . ?
C27 O6 K1 117.5(3) . . ?
C26 O6 K1 112.9(5) . . ?
C26' O6 K1' 119.5(8) . . ?
C27 O6 K1' 118.0(3) . . ?
C28 O7 C29 111.1(3) . . ?
C28 O7 K1' 110.2(3) . . ?
C29 O7 K1' 107.7(3) . . ?
C28 O7 K1 111.8(3) . . ?
C29 O7 K1 113.0(3) . . ?
C19 N9 C13 109.2(9) . . ?
C19 N9 C25 108.6(8) . . ?
C13 N9 C25 109.9(9) . . ?
C19 N9 K1 111.3(7) . . ?
C13 N9 K1 109.3(6) . . ?
C25 N9 K1 108.6(6) . . ?
C19' N9' C13' 109.3(15) . . ?
C19' N9' C25' 107.9(15) . . ?
C13' N9' C25' 111.2(13) . . ?
C19' N9' K1' 109.1(13) . . ?
C13' N9' K1' 111.2(9) . . ?
C25' N9' K1' 108.0(8) . . ?
C18 N10 C24 109.5(3) . . ?
C18 N10 C30 110.6(3) . . ?
C24 N10 C30 109.4(3) . . ?
C18 N10 K1' 113.0(3) . . ?
C24 N10 K1' 104.3(3) . . ?
C30 N10 K1' 109.7(3) . . ?
C18 N10 K1 107.9(3) . . ?
C24 N10 K1 111.2(3) . . ?
C30 N10 K1 108.2(3) . . ?
C14 C13 N9 114.2(8) . . ?
C14 C13 H13A 108.7 . . ?
N9 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
N9 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N9' C13' C14' 112.0(12) . . ?
N9' C13' H13C 109.2 . . ?
C14' C13' H13C 109.2 . . ?
N9' C13' H13D 109.2 . . ?
C14' C13' H13D 109.2 . . ?
H13C C13' H13D 107.9 . . ?
O2 C14 C13 108.6(8) . . ?
O2 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O2 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
O2' C14' C13' 109.7(13) . . ?
O2' C14' H14C 109.7 . . ?
C13' C14' H14C 109.7 . . ?
O2' C14' H14D 109.7 . . ?
C13' C14' H14D 109.7 . . ?
H14C C14' H14D 108.2 . . ?
O2 C15 C16 102.6(7) . . ?
O2 C15 H15A 111.2 . . ?
C16 C15 H15A 111.2 . . ?
O2 C15 H15B 111.2 . . ?
C16 C15 H15B 111.2 . . ?
H15A C15 H15B 109.2 . . ?
O2' C15' C16 118.7(11) . . ?
O2' C15' H15C 107.6 . . ?
C16 C15' H15C 107.6 . . ?
O2' C15' H15D 107.6 . . ?
C16 C15' H15D 107.6 . . ?
H15C C15' H15D 107.1 . . ?
O3 C16 C15 115.3(6) . . ?
O3 C16 C15' 100.7(7) . . ?
O3 C16 H16C 111.6 . . ?
C15' C16 H16C 111.6 . . ?
O3 C16 H16D 111.6 . . ?
C15' C16 H16D 111.6 . . ?
H16C C16 H16D 109.4 . . ?
O3 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
O3 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
O3 C17 C18 109.3(3) . . ?
O3 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O3 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N10 C18 C17 113.3(3) . . ?
N10 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N10 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N9 C19 C20 113.1(11) . . ?
N9 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N9 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N9' C19' C20' 114(2) . . ?
N9' C19' H19C 108.7 . . ?
C20' C19' H19C 108.7 . . ?
N9' C19' H19D 108.7 . . ?
C20' C19' H19D 108.7 . . ?
H19C C19' H19D 107.6 . . ?
O4 C20 C19 109.8(15) . . ?
O4 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O4 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O4' C20' C19' 109.8(18) . . ?
O4' C20' H20C 109.7 . . ?
C19' C20' H20C 109.7 . . ?
O4' C20' H20D 109.7 . . ?
C19' C20' H20D 109.7 . . ?
H20C C20' H20D 108.2 . . ?
O4 C21 C22 107.0(11) . . ?
O4 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O4 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
O4' C21' C22' 110.7(14) . . ?
O4' C21' H21C 109.5 . . ?
C22' C21' H21C 109.5 . . ?
O4' C21' H21D 109.5 . . ?
C22' C21' H21D 109.5 . . ?
H21C C21' H21D 108.1 . . ?
O5 C22 C21 118.4(9) . . ?
O5 C22 H22A 107.7 . . ?
C21 C22 H22A 107.7 . . ?
O5 C22 H22B 107.7 . . ?
C21 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
O5 C22' C21' 96.5(10) . . ?
O5 C22' H22C 112.5 . . ?
C21' C22' H22C 112.5 . . ?
O5 C22' H22D 112.5 . . ?
C21' C22' H22D 112.5 . . ?
H22C C22' H22D 110.0 . . ?
O5 C23 C24 107.8(4) . . ?
O5 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.5 . . ?
N10 C24 C23 113.2(4) . . ?
N10 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
N10 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N9 C25 C26 113.4(8) . . ?
N9 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N9 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N9' C25' C26' 111.7(12) . . ?
N9' C25' H25C 109.3 . . ?
C26' C25' H25C 109.3 . . ?
N9' C25' H25D 109.3 . . ?
C26' C25' H25D 109.3 . . ?
H25C C25' H25D 107.9 . . ?
C25 C26 O6 103.5(8) . . ?
C25 C26 H26A 111.1 . . ?
O6 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
O6 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
O6 C26' C25' 115.9(13) . . ?
O6 C26' H26C 108.3 . . ?
C25' C26' H26C 108.3 . . ?
O6 C26' H26D 108.3 . . ?
C25' C26' H26D 108.3 . . ?
H26C C26' H26D 107.4 . . ?
O6 C27 C28 108.4(4) . . ?
O6 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O6 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O7 C28 C27 108.4(3) . . ?
O7 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O7 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O7 C29 C30 107.9(3) . . ?
O7 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
O7 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N10 C30 C29 113.3(3) . . ?
N10 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
N10 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
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
V1 O1 1.598(5) . ?
V1 N4 1.982(3) . ?
V1 N2 2.000(3) . ?
Cl1 C5 1.735(4) . ?
Cl2 C6 1.730(4) . ?
Cl3 C11 1.739(4) . ?
Cl4 C12 1.721(4) . ?
N1 C10 1.285(5) 3_666 ?
N1 C1 1.365(5) . ?
N2 C4 1.386(5) . ?
N2 C1 1.394(4) . ?
N3 C7 1.290(5) . ?
N3 C4 1.366(5) . ?
N4 C7 1.386(5) . ?
N4 C10 1.407(4) . ?
N5 C5 1.306(5) . ?
N5 C2 1.369(5) . ?
N6 C6 1.308(5) . ?
N6 C3 1.360(5) . ?
N7 C11 1.331(5) . ?
N7 C8 1.338(5) . ?
N8 C12 1.326(5) . ?
N8 C9 1.347(4) . ?
C1 C2 1.400(5) . ?
C2 C3 1.419(5) . ?
C3 C4 1.413(5) . ?
C5 C6 1.437(6) . ?
C7 C8 1.475(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.464(5) . ?
C11 C12 1.393(6) . ?
K1 O3 2.748(9) . ?
K1 O6 2.779(10) . ?
K1 O4 2.891(15) . ?
K1 O7 2.894(10) . ?
K1 O2 2.924(9) . ?
K1 O5 2.929(9) . ?
K1 N9 3.040(13) . ?
K1 N10 3.055(9) . ?
K1' O5 2.593(12) . ?
K1' O4' 2.79(2) . ?
K1' O6 2.838(13) . ?
K1' O2' 2.853(13) . ?
K1' O7 2.880(13) . ?
K1' O3 2.955(11) . ?
K1' N10 2.957(12) . ?
K1' N9' 3.058(16) . ?
O2 C15 1.404(10) . ?
O2 C14 1.407(10) . ?
O2' C15' 1.440(12) . ?
O2' C14' 1.454(12) . ?
O3 C16 1.418(5) . ?
O3 C17 1.441(5) . ?
O4 C21 1.438(15) . ?
O4 C20 1.44(2) . ?
O4' C21' 1.38(2) . ?
O4' C20' 1.43(2) . ?
O5 C22' 1.434(14) . ?
O5 C23 1.438(8) . ?
O5 C22 1.482(14) . ?
O6 C26' 1.354(16) . ?
O6 C27 1.421(5) . ?
O6 C26 1.537(11) . ?
O7 C28 1.428(4) . ?
O7 C29 1.433(4) . ?
N9 C19 1.466(14) . ?
N9 C13 1.467(13) . ?
N9 C25 1.481(13) . ?
N9' C19' 1.45(3) . ?
N9' C13' 1.45(2) . ?
N9' C25' 1.485(17) . ?
N10 C18 1.464(5) . ?
N10 C24 1.471(6) . ?
N10 C30 1.472(5) . ?
C13 C14 1.459(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13' C14' 1.55(2) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15 C16 1.464(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15' C16 1.542(13) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.492(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.515(18) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19' C20' 1.51(3) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21 C22 1.517(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21' C22' 1.477(17) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23 C24 1.490(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.511(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25' C26' 1.54(2) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27 C28 1.497(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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
C10 N1 C1 N2 0.4(6) 3_666 . . . ?
C10 N1 C1 C2 -178.6(3) 3_666 . . . ?
C4 N2 C1 N1 179.9(3) . . . . ?
V1 N2 C1 N1 17.7(5) . . . . ?
C4 N2 C1 C2 -1.0(4) . . . . ?
V1 N2 C1 C2 -163.2(2) . . . . ?
C5 N5 C2 C1 179.4(4) . . . . ?
C5 N5 C2 C3 -0.6(5) . . . . ?
N1 C1 C2 N5 0.1(6) . . . . ?
N2 C1 C2 N5 -179.0(4) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
N2 C1 C2 C3 1.0(4) . . . . ?
C6 N6 C3 C4 -177.6(4) . . . . ?
C6 N6 C3 C2 -1.1(5) . . . . ?
N5 C2 C3 N6 2.2(6) . . . . ?
C1 C2 C3 N6 -177.8(3) . . . . ?
N5 C2 C3 C4 179.3(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C7 N3 C4 N2 -2.2(6) . . . . ?
C7 N3 C4 C3 175.9(3) . . . . ?
C1 N2 C4 N3 178.9(3) . . . . ?
V1 N2 C4 N3 -17.9(5) . . . . ?
C1 N2 C4 C3 0.5(4) . . . . ?
V1 N2 C4 C3 163.8(2) . . . . ?
N6 C3 C4 N3 -1.4(6) . . . . ?
C2 C3 C4 N3 -178.3(3) . . . . ?
N6 C3 C4 N2 177.0(4) . . . . ?
C2 C3 C4 N2 0.1(4) . . . . ?
C2 N5 C5 C6 -1.8(6) . . . . ?
C2 N5 C5 Cl1 179.0(3) . . . . ?
C3 N6 C6 C5 -1.2(6) . . . . ?
C3 N6 C6 Cl2 177.4(3) . . . . ?
N5 C5 C6 N6 2.9(7) . . . . ?
Cl1 C5 C6 N6 -177.9(3) . . . . ?
N5 C5 C6 Cl2 -175.7(3) . . . . ?
Cl1 C5 C6 Cl2 3.5(5) . . . . ?
C4 N3 C7 N4 0.3(6) . . . . ?
C4 N3 C7 C8 178.2(3) . . . . ?
C10 N4 C7 N3 178.2(4) . . . . ?
V1 N4 C7 N3 21.4(5) . . . . ?
C10 N4 C7 C8 0.1(4) . . . . ?
V1 N4 C7 C8 -156.7(2) . . . . ?
C11 N7 C8 C9 0.2(5) . . . . ?
C11 N7 C8 C7 -176.6(4) . . . . ?
N3 C7 C8 N7 -1.5(6) . . . . ?
N4 C7 C8 N7 176.7(3) . . . . ?
N3 C7 C8 C9 -178.8(3) . . . . ?
N4 C7 C8 C9 -0.5(4) . . . . ?
C12 N8 C9 C8 -1.2(5) . . . . ?
C12 N8 C9 C10 176.7(4) . . . . ?
N7 C8 C9 N8 1.5(6) . . . . ?
C7 C8 C9 N8 179.0(3) . . . . ?
N7 C8 C9 C10 -176.7(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C7 N4 C10 N1 -177.5(4) . . . 3_666 ?
V1 N4 C10 N1 -21.6(5) . . . 3_666 ?
C7 N4 C10 C9 0.4(4) . . . . ?
V1 N4 C10 C9 156.3(2) . . . . ?
N8 C9 C10 N1 -0.7(6) . . . 3_666 ?
C8 C9 C10 N1 177.4(3) . . . 3_666 ?
N8 C9 C10 N4 -178.8(4) . . . . ?
C8 C9 C10 N4 -0.7(4) . . . . ?
C8 N7 C11 C12 -2.2(5) . . . . ?
C8 N7 C11 Cl3 176.8(3) . . . . ?
C9 N8 C12 C11 -0.8(6) . . . . ?
C9 N8 C12 Cl4 -178.4(3) . . . . ?
N7 C11 C12 N8 2.6(6) . . . . ?
Cl3 C11 C12 N8 -176.3(3) . . . . ?
N7 C11 C12 Cl4 -179.8(3) . . . . ?
Cl3 C11 C12 Cl4 1.2(5) . . . . ?
C19 N9 C13 C14 77.4(11) . . . . ?
C25 N9 C13 C14 -163.6(8) . . . . ?
K1 N9 C13 C14 -44.6(9) . . . . ?
C19' N9' C13' C14' 79.5(18) . . . . ?
C25' N9' C13' C14' -161.5(13) . . . . ?
K1' N9' C13' C14' -41.1(15) . . . . ?
C15 O2 C14 C13 177.4(8) . . . . ?
K1 O2 C14 C13 -54.9(9) . . . . ?
N9 C13 C14 O2 69.1(11) . . . . ?
C15' O2' C14' C13' 174.4(13) . . . . ?
K1' O2' C14' C13' -54.3(15) . . . . ?
N9' C13' C14' O2' 65.1(17) . . . . ?
C14 O2 C15 C16 -179.2(8) . . . . ?
K1 O2 C15 C16 51.8(8) . . . . ?
C14' O2' C15' C16 -173.6(12) . . . . ?
K1' O2' C15' C16 53.1(14) . . . . ?
C17 O3 C16 C15 178.9(6) . . . . ?
K1 O3 C16 C15 50.0(7) . . . . ?
C17 O3 C16 C15' 174.4(7) . . . . ?
K1' O3 C16 C15' 42.6(8) . . . . ?
O2 C15 C16 O3 -69.9(8) . . . . ?
O2' C15' C16 O3 -64.7(13) . . . . ?
C16 O3 C17 C18 167.7(4) . . . . ?
K1 O3 C17 C18 -63.2(4) . . . . ?
K1' O3 C17 C18 -56.4(5) . . . . ?
C24 N10 C18 C17 -155.9(4) . . . . ?
C30 N10 C18 C17 83.4(4) . . . . ?
K1' N10 C18 C17 -40.0(5) . . . . ?
K1 N10 C18 C17 -34.8(4) . . . . ?
O3 C17 C18 N10 67.1(5) . . . . ?
C13 N9 C19 C20 -158.5(13) . . . . ?
C25 N9 C19 C20 81.7(15) . . . . ?
K1 N9 C19 C20 -37.8(15) . . . . ?
C13' N9' C19' C20' -154.3(18) . . . . ?
C25' N9' C19' C20' 85(2) . . . . ?
K1' N9' C19' C20' -32(2) . . . . ?
C21 O4 C20 C19 175.7(12) . . . . ?
K1 O4 C20 C19 -57.5(15) . . . . ?
N9 C19 C20 O4 65.6(18) . . . . ?
C21' O4' C20' C19' 163.6(18) . . . . ?
K1' O4' C20' C19' -61.5(18) . . . . ?
N9' C19' C20' O4' 65(2) . . . . ?
C20 O4 C21 C22 179.6(11) . . . . ?
K1 O4 C21 C22 52.1(12) . . . . ?
C20' O4' C21' C22' 177.1(12) . . . . ?
K1' O4' C21' C22' 43.3(15) . . . . ?
C23 O5 C22 C21 -178.4(9) . . . . ?
K1 O5 C22 C21 43.4(13) . . . . ?
O4 C21 C22 O5 -68.7(14) . . . . ?
C23 O5 C22' C21' -168.8(11) . . . . ?
K1' O5 C22' C21' 62.1(14) . . . . ?
O4' C21' C22' O5 -62.3(15) . . . . ?
C22' O5 C23 C24 175.5(7) . . . . ?
C22 O5 C23 C24 169.7(7) . . . . ?
K1' O5 C23 C24 -52.1(6) . . . . ?
K1 O5 C23 C24 -55.3(5) . . . . ?
C18 N10 C24 C23 75.9(5) . . . . ?
C30 N10 C24 C23 -162.7(4) . . . . ?
K1' N10 C24 C23 -45.4(5) . . . . ?
K1 N10 C24 C23 -43.2(5) . . . . ?
O5 C23 C24 N10 67.0(5) . . . . ?
C19 N9 C25 C26 -161.3(9) . . . . ?
C13 N9 C25 C26 79.4(11) . . . . ?
K1 N9 C25 C26 -40.1(11) . . . . ?
C19' N9' C25' C26' -163.3(16) . . . . ?
C13' N9' C25' C26' 76.8(15) . . . . ?
K1' N9' C25' C26' -45.5(16) . . . . ?
N9 C25 C26 O6 70.2(11) . . . . ?
C27 O6 C26 C25 166.1(7) . . . . ?
K1 O6 C26 C25 -64.4(8) . . . . ?
C27 O6 C26' C25' 159.1(10) . . . . ?
K1' O6 C26' C25' -38.3(17) . . . . ?
N9' C25' C26' O6 59.4(19) . . . . ?
C26' O6 C27 C28 -158.0(11) . . . . ?
C26 O6 C27 C28 174.7(6) . . . . ?
K1 O6 C27 C28 48.0(5) . . . . ?
K1' O6 C27 C28 39.2(5) . . . . ?
C29 O7 C28 C27 179.1(3) . . . . ?
K1' O7 C28 C27 59.9(4) . . . . ?
K1 O7 C28 C27 51.8(4) . . . . ?
O6 C27 C28 O7 -66.8(4) . . . . ?
C28 O7 C29 C30 175.0(3) . . . . ?
K1' O7 C29 C30 -64.3(4) . . . . ?
K1 O7 C29 C30 -58.4(4) . . . . ?
C18 N10 C30 C29 -161.6(3) . . . . ?
C24 N10 C30 C29 77.6(4) . . . . ?
K1' N10 C30 C29 -36.3(4) . . . . ?
K1 N10 C30 C29 -43.7(4) . . . . ?
O7 C29 C30 N10 71.5(4) . . . . ?
