#------------------------------------------------------------------------------
#$Date: 2023-01-06 10:52:21 +0100 (Fri 06 de Jan de 2023) $
#$Revision: 280189 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/20/7062017.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_7062017
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Osipov, Nikita G.'
'Romanenko, Nikita R.'
'Kuzmin, Alexey V.'
'Kornev, Alexey B.'
'Stuzhin, Pavel A.'
'Khasanov, Salavat S.'
'Konarev, Dmitri V.'
_publ_section_title
;
 Crystalline salts of anionic free-base tetrapyrazinoporphyrazines with
 alkyl-substituents or an extended π-electron system
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22195
_journal_page_last               22202
_journal_paper_doi               10.1039/D2NJ04578H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H36 K N2 O6, C72 H34 N16, 5(C6 H4 Cl2)'
_chemical_formula_sum            'C120 H90 Cl10 K N18 O6'
_chemical_formula_weight         2273.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;FinalCif V110 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.685(3)
_cell_angle_beta                 110.185(4)
_cell_angle_gamma                103.628(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2695(6)
_cell_length_b                   20.3080(8)
_cell_length_c                   20.3344(8)
_cell_measurement_reflns_used    8209
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      28.2360
_cell_measurement_theta_min      1.7190
_cell_volume                     5197.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.15
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  86.00   1.00  180.00    --   11.89  57.00 150.00  103
  2  ω    -12.00  83.00   1.00  180.00    --   11.89  57.00 -90.00   95
  3  ω    -44.00   3.00   1.00  180.00    --  -12.05 -57.00-120.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.698
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35747
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.641
_diffrn_reflns_theta_min         1.542
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             2346
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.136
_refine_diff_density_max         3.018
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1397
_refine_ls_number_reflns         20463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0823
_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)+(0.0457P)²+18.3071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13484
_reflns_number_total             20463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04578h2.cif
_cod_data_source_block           exp_2385_int1
_cod_depositor_comments
'Adding full bibliography for 7062016--7062018.cif.'
_cod_database_code               7062017
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Sof(H103)=Sof(H101)=1-FVAR(1)
 Sof(H104)=Sof(H102)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C211(H21A,H21B), C207(H20C,H20D), C206(H20E,H20F), C218(H21C,
 H21D), C204(H20G,H20H), C212(H21E,H21F), C205(H20I,H20J), C214(H21G,H21H),
 C216(H21I,H21J), C202(H20K,H20L), C215(H21K,H21L), C210(H21M,H21N), C203(H20M,
 H20N), C213(H21O,H21P), C208(H20O,H20P), C217(H21Q,H21R), C209(H20Q,H20R)
3.b Aromatic/amide H refined with riding coordinates:
 C123(H123), C111(H111), C167(H167), N104(H104), C132(H132), C113(H113),
 N103(H103), N101(H101), C160(H160), C144(H144), N102(H102), C165(H165),
 C112(H112), C159(H159), C114(H114), C168(H168), C162(H162), C141(H141),
 C131(H131), C130(H130), C149(H149), C124(H124), C108(H108), C125(H125),
 C129(H129), C147(H147), C126(H126), C150(H150), C148(H148), C105(H105),
 C161(H161), C107(H107), C143(H143), C166(H166), C142(H142), C106(H106),
 C5D(H5D), C3D(H3D), C6D(H6D), C4D(H4D), C6C(H6C), C5C(H5C), C4C(H4C), C3C(H3C),
  C5E(H5E), C4E(H4E), C6E(H6E), C3E(H3E), C6A(H6A), C3A(H3A), C4A(H4A),
 C5A(H5A), C3B(H3B), C4B(H4B), C6B(H6B), C5B(H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_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   0.915
_shelx_estimated_absorpt_t_max   0.950
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
K21 K 0.34474(9) 0.49806(7) 0.32247(7) 0.0348(3) Uani 1 1 d . . . . .
C201 C 0.5102(3) 0.6749(3) 0.3238(3) 0.0211(11) Uani 1 1 d . . . . .
H20A H 0.554643 0.723962 0.348864 0.025 Uiso 1 1 calc R U . . .
H20B H 0.473442 0.672787 0.272006 0.025 Uiso 1 1 calc R U . . .
C211 C 0.2848(4) 0.3670(3) 0.4235(3) 0.0293(12) Uani 1 1 d . . . . .
H21A H 0.249571 0.351776 0.455387 0.035 Uiso 1 1 calc R U . . .
H21B H 0.353118 0.357620 0.439217 0.035 Uiso 1 1 calc R U . . .
C207 C 0.4811(4) 0.6865(3) 0.4337(2) 0.0218(11) Uani 1 1 d . . . . .
H20C H 0.490741 0.737383 0.442583 0.026 Uiso 1 1 calc R U . . .
H20D H 0.551635 0.680487 0.452522 0.026 Uiso 1 1 calc R U . . .
C206 C 0.3523(4) 0.3139(3) 0.3025(4) 0.0394(15) Uani 1 1 d . . . . .
H20E H 0.325142 0.262084 0.286500 0.047 Uiso 1 1 calc R U . . .
H20F H 0.398993 0.327194 0.354540 0.047 Uiso 1 1 calc R U . . .
O206 O 0.1681(2) 0.41920(18) 0.19084(17) 0.0204(7) Uani 1 1 d . . . . .
O201 O 0.5169(2) 0.55923(18) 0.28888(18) 0.0220(8) Uani 1 1 d . . . . .
O203 O 0.4194(2) 0.58540(18) 0.47221(17) 0.0214(8) Uani 1 1 d . . . . .
O205 O 0.2230(2) 0.57021(18) 0.24078(16) 0.0203(7) Uani 1 1 d . . . . .
O204 O 0.3018(3) 0.43972(19) 0.43010(18) 0.0247(8) Uani 1 1 d . . . . .
O202 O 0.4648(3) 0.4140(2) 0.2883(2) 0.0290(9) Uani 1 1 d . . . . .
C218 C 0.1808(4) 0.3111(3) 0.2197(3) 0.0283(12) Uani 1 1 d . . . . .
H21C H 0.137838 0.264201 0.217649 0.034 Uiso 1 1 calc R U . . .
H21D H 0.214514 0.304765 0.185051 0.034 Uiso 1 1 calc R U . . .
N201 N 0.4309(3) 0.6549(2) 0.3550(2) 0.0180(9) Uani 1 1 d . . . . .
N202 N 0.2633(3) 0.3418(2) 0.2933(2) 0.0240(10) Uani 1 1 d . . . . .
C204 C 0.5142(4) 0.4427(3) 0.2446(3) 0.0258(12) Uani 1 1 d . . . . .
H20G H 0.460197 0.441791 0.197814 0.031 Uiso 1 1 calc R U . . .
H20H H 0.557669 0.414367 0.234374 0.031 Uiso 1 1 calc R U . . .
C212 C 0.2181(4) 0.3265(3) 0.3467(3) 0.0262(12) Uani 1 1 d . . . . .
H21E H 0.203973 0.275896 0.344452 0.031 Uiso 1 1 calc R U . . .
H21F H 0.149891 0.335967 0.332264 0.031 Uiso 1 1 calc R U . . .
C205 C 0.4160(4) 0.3402(3) 0.2603(4) 0.0400(16) Uani 1 1 d . . . . .
H20I H 0.470130 0.316493 0.264488 0.048 Uiso 1 1 calc R U . . .
H20J H 0.369485 0.329545 0.208389 0.048 Uiso 1 1 calc R U . . .
C214 C 0.2728(3) 0.6413(3) 0.2440(2) 0.0191(10) Uani 1 1 d . . . . .
H21G H 0.218899 0.663939 0.223645 0.023 Uiso 1 1 calc R U . . .
H21H H 0.315979 0.642414 0.214897 0.023 Uiso 1 1 calc R U . . .
C216 C 0.1007(4) 0.4598(3) 0.1639(3) 0.0223(11) Uani 1 1 d . . . . .
H21I H 0.058984 0.464474 0.193495 0.027 Uiso 1 1 calc R U . . .
H21J H 0.051388 0.435858 0.113255 0.027 Uiso 1 1 calc R U . . .
C202 C 0.5798(4) 0.6285(3) 0.3300(3) 0.0235(11) Uani 1 1 d . . . . .
H20K H 0.634173 0.646086 0.311654 0.028 Uiso 1 1 calc R U . . .
H20L H 0.615404 0.628889 0.381456 0.028 Uiso 1 1 calc R U . . .
C215 C 0.1652(4) 0.5303(3) 0.1673(2) 0.0216(11) Uani 1 1 d . . . . .
H21K H 0.214441 0.525310 0.143884 0.026 Uiso 1 1 calc R U . . .
H21L H 0.118867 0.555171 0.140464 0.026 Uiso 1 1 calc R U . . .
C210 C 0.3543(4) 0.4798(3) 0.5032(3) 0.0257(12) Uani 1 1 d . . . . .
H21M H 0.426965 0.477449 0.523036 0.031 Uiso 1 1 calc R U . . .
H21N H 0.317482 0.460208 0.532547 0.031 Uiso 1 1 calc R U . . .
C203 C 0.5812(4) 0.5160(3) 0.2831(3) 0.0232(11) Uani 1 1 d . . . . .
H20M H 0.629935 0.517424 0.332100 0.028 Uiso 1 1 calc R U . . .
H20N H 0.623646 0.533905 0.256278 0.028 Uiso 1 1 calc R U . . .
C213 C 0.3417(3) 0.6805(3) 0.3220(2) 0.0200(11) Uani 1 1 d . . . . .
H21O H 0.369049 0.730734 0.324316 0.024 Uiso 1 1 calc R U . . .
H21P H 0.298113 0.676673 0.350893 0.024 Uiso 1 1 calc R U . . .
C208 C 0.4206(4) 0.6560(3) 0.4753(3) 0.0248(12) Uani 1 1 d . . . . .
H20O H 0.453625 0.683829 0.526384 0.030 Uiso 1 1 calc R U . . .
H20P H 0.347704 0.657749 0.454301 0.030 Uiso 1 1 calc R U . . .
C217 C 0.1102(4) 0.3544(3) 0.1965(3) 0.0243(11) Uani 1 1 d . . . . .
H21Q H 0.052418 0.328775 0.148992 0.029 Uiso 1 1 calc R U . . .
H21R H 0.079051 0.363409 0.232178 0.029 Uiso 1 1 calc R U . . .
C209 C 0.3566(4) 0.5537(3) 0.5074(3) 0.0248(12) Uani 1 1 d . . . . .
H20Q H 0.284138 0.555552 0.484010 0.030 Uiso 1 1 calc R U . . .
H20R H 0.385587 0.580152 0.558799 0.030 Uiso 1 1 calc R U . . .
N113 N 0.6886(3) 0.3448(2) 0.26621(18) 0.0139(8) Uani 1 1 d . . . . .
C164 C 1.0101(3) 0.2914(3) 0.8761(2) 0.0165(10) Uani 1 1 d . . . . .
C122 C 0.8936(3) 0.8238(3) 0.3289(2) 0.0163(10) Uani 1 1 d . . . . .
C120 C 0.9068(3) 0.6850(3) 0.4180(2) 0.0129(10) Uani 1 1 d . . . . .
C123 C 0.9447(3) 0.8837(3) 0.3878(2) 0.0192(11) Uani 1 1 d . . . . .
H123 H 0.970240 0.878207 0.435749 0.023 Uiso 1 1 calc R U . . .
N110 N 1.1395(3) 0.7946(2) 0.70011(18) 0.0132(8) Uani 1 1 d . . . . .
C158 C 0.9253(3) 0.2353(2) 0.7433(2) 0.0143(10) Uani 1 1 d . . . . .
C169 C 1.0275(3) 0.3577(3) 0.8623(2) 0.0161(10) Uani 1 1 d . . . . .
C111 C 1.3739(3) 0.9961(3) 0.8949(2) 0.0203(11) Uani 1 1 d . . . . .
H111 H 1.410032 1.018635 0.945082 0.024 Uiso 1 1 calc R U . . .
C167 C 1.1173(4) 0.4130(3) 0.9906(3) 0.0243(12) Uani 1 1 d . . . . .
H167 H 1.154450 0.454009 1.029437 0.029 Uiso 1 1 calc R U . . .
N104 N 0.9331(3) 0.4687(2) 0.60346(19) 0.0129(8) Uani 1 1 d . . . . .
H104 H 0.926387 0.495189 0.572743 0.015 Uiso 0.68(5) 1 calc R U P A 2
N108 N 0.8412(3) 0.3544(2) 0.51882(18) 0.0128(8) Uani 1 1 d . . . . .
N115 N 0.9045(3) 0.3073(2) 0.65920(19) 0.0130(8) Uani 1 1 d . . . . .
C133 C 0.7917(3) 0.7024(3) 0.2076(2) 0.0148(10) Uani 1 1 d . . . . .
C157 C 0.9409(3) 0.3038(2) 0.7291(2) 0.0139(10) Uani 1 1 d . . . . .
C137 C 0.8067(3) 0.4433(3) 0.3794(2) 0.0127(9) Uani 1 1 d . . . . .
C103 C 1.1877(3) 0.7806(3) 0.8227(2) 0.0148(10) Uani 1 1 d . . . . .
C132 C 0.7434(3) 0.6433(3) 0.1487(2) 0.0188(10) Uani 1 1 d . . . . .
H132 H 0.736337 0.597882 0.156921 0.023 Uiso 1 1 calc R U . . .
C113 C 1.3335(4) 1.0020(3) 0.7716(3) 0.0214(11) Uani 1 1 d . . . . .
H113 H 1.340818 1.027951 0.737528 0.026 Uiso 1 1 calc R U . . .
N103 N 0.8505(3) 0.4433(2) 0.45142(19) 0.0128(8) Uani 1 1 d . . . . .
H103 H 0.892489 0.480264 0.487210 0.015 Uiso 0.32(5) 1 calc R U P A 2
N101 N 0.9943(3) 0.6124(2) 0.61543(18) 0.0131(8) Uani 1 1 d . . . . .
H101 H 0.956199 0.575064 0.579203 0.016 Uiso 0.32(5) 1 calc R U P A 2
N114 N 0.6911(3) 0.2640(2) 0.37044(19) 0.0143(8) Uani 1 1 d . . . . .
C117 C 1.0888(3) 0.7272(3) 0.6810(2) 0.0134(9) Uani 1 1 d . . . . .
C153 C 0.7482(3) 0.3300(3) 0.3878(2) 0.0139(10) Uani 1 1 d . . . . .
C172 C 0.9823(3) 0.4929(2) 0.6778(2) 0.0126(9) Uani 1 1 d . . . . .
C134 C 0.8314(3) 0.6936(3) 0.2819(2) 0.0137(10) Uani 1 1 d . . . . .
C156 C 0.9231(3) 0.3720(3) 0.6513(2) 0.0132(10) Uani 1 1 d . . . . .
C152 C 0.6314(3) 0.2364(2) 0.2990(2) 0.0130(9) Uani 1 1 d . . . . .
C136 C 0.8554(3) 0.5636(2) 0.3899(2) 0.0128(9) Uani 1 1 d . . . . .
C121 C 0.8810(3) 0.7544(3) 0.3414(2) 0.0142(10) Uani 1 1 d . . . . .
C128 C 0.8035(3) 0.7696(3) 0.1962(2) 0.0169(10) Uani 1 1 d . . . . .
C160 C 0.8632(4) 0.1084(3) 0.6978(3) 0.0215(11) Uani 1 1 d . . . . .
H160 H 0.832290 0.067935 0.658221 0.026 Uiso 1 1 calc R U . . .
C144 C 0.4577(3) 0.1408(3) 0.0724(2) 0.0195(10) Uani 1 1 d . . . . .
H144 H 0.413840 0.093418 0.055790 0.023 Uiso 1 1 calc R U . . .
C140 C 0.5756(3) 0.2414(3) 0.1701(2) 0.0170(10) Uani 1 1 d . . . . .
N102 N 0.9048(3) 0.5876(2) 0.46388(18) 0.0113(8) Uani 1 1 d . . . . .
H102 H 0.913764 0.560814 0.494272 0.014 Uiso 0.68(5) 1 calc R U P A 2
N111 N 0.9186(3) 0.7496(2) 0.41100(19) 0.0147(8) Uani 1 1 d . . . . .
N106 N 0.9932(3) 0.7022(2) 0.54936(19) 0.0137(8) Uani 1 1 d . . . . .
N112 N 0.8170(3) 0.6280(2) 0.29053(19) 0.0136(8) Uani 1 1 d . . . . .
N107 N 0.8107(3) 0.4976(2) 0.35042(19) 0.0136(8) Uani 1 1 d . . . . .
N116 N 1.0122(3) 0.4302(2) 0.77776(19) 0.0134(8) Uani 1 1 d . . . . .
N105 N 1.0288(3) 0.5590(2) 0.71728(18) 0.0128(8) Uani 1 1 d . . . . .
C165 C 1.0466(4) 0.2876(3) 0.9490(3) 0.0246(11) Uani 1 1 d . . . . .
H165 H 1.034099 0.243180 0.959618 0.029 Uiso 1 1 calc R U . . .
N109 N 1.1390(3) 0.7109(2) 0.80199(18) 0.0139(8) Uani 1 1 d . . . . .
C154 C 0.8185(3) 0.3769(2) 0.4583(2) 0.0134(9) Uani 1 1 d . . . . .
C119 C 0.9378(3) 0.6591(3) 0.4835(2) 0.0136(10) Uani 1 1 d . . . . .
C170 C 0.9931(3) 0.3651(3) 0.7876(2) 0.0140(10) Uani 1 1 d . . . . .
C138 C 0.7435(3) 0.3714(2) 0.3371(2) 0.0122(9) Uani 1 1 d . . . . .
C118 C 1.0222(3) 0.6796(3) 0.6093(2) 0.0142(10) Uani 1 1 d . . . . .
C102 C 1.0918(3) 0.6850(3) 0.7304(2) 0.0142(10) Uani 1 1 d . . . . .
C155 C 0.8965(3) 0.3973(3) 0.5848(2) 0.0135(10) Uani 1 1 d . . . . .
C135 C 0.8560(3) 0.6247(3) 0.3593(2) 0.0150(10) Uani 1 1 d . . . . .
C171 C 0.9770(3) 0.4328(2) 0.7091(2) 0.0136(10) Uani 1 1 d . . . . .
C101 C 1.0351(3) 0.6126(2) 0.6871(2) 0.0127(9) Uani 1 1 d . . . . .
C146 C 0.5009(3) 0.1331(3) 0.2012(2) 0.0170(10) Uani 1 1 d . . . . .
C145 C 0.5112(3) 0.1710(3) 0.1475(2) 0.0164(10) Uani 1 1 d . . . . .
C110 C 1.3111(3) 0.9264(3) 0.8738(2) 0.0163(10) Uani 1 1 d . . . . .
C115 C 1.2584(3) 0.8945(3) 0.7981(2) 0.0158(10) Uani 1 1 d . . . . .
C112 C 1.3852(4) 1.0331(3) 0.8460(3) 0.0243(11) Uani 1 1 d . . . . .
H112 H 1.428768 1.080569 0.862638 0.029 Uiso 1 1 calc R U . . .
C116 C 1.1938(3) 0.8218(2) 0.7727(2) 0.0144(10) Uani 1 1 d . . . . .
C159 C 0.8794(3) 0.1746(3) 0.6858(2) 0.0197(11) Uani 1 1 d . . . . .
H159 H 0.858879 0.179080 0.637433 0.024 Uiso 1 1 calc R U . . .
C127 C 0.8547(3) 0.8325(3) 0.2575(2) 0.0173(10) Uani 1 1 d . . . . .
C114 C 1.2717(3) 0.9331(3) 0.7488(2) 0.0183(10) Uani 1 1 d . . . . .
H114 H 1.237173 0.911254 0.698326 0.022 Uiso 1 1 calc R U . . .
C139 C 0.6347(3) 0.2754(3) 0.2469(2) 0.0139(9) Uani 1 1 d . . . . .
C163 C 0.9574(3) 0.2282(3) 0.8152(2) 0.0163(10) Uani 1 1 d . . . . .
C151 C 0.5607(3) 0.1642(3) 0.2755(2) 0.0173(10) Uani 1 1 d . . . . .
C168 C 1.0805(4) 0.4185(3) 0.9200(2) 0.0188(10) Uani 1 1 d . . . . .
H168 H 1.090839 0.463415 0.910322 0.023 Uiso 1 1 calc R U . . .
C109 C 1.2967(3) 0.8860(3) 0.9253(2) 0.0181(10) Uani 1 1 d . . . . .
C162 C 0.9391(4) 0.1606(3) 0.8260(3) 0.0218(11) Uani 1 1 d . . . . .
H162 H 0.959134 0.155113 0.874038 0.026 Uiso 1 1 calc R U . . .
C141 C 0.5841(3) 0.2784(3) 0.1181(2) 0.0193(10) Uani 1 1 d . . . . .
H141 H 0.627004 0.325912 0.133720 0.023 Uiso 1 1 calc R U . . .
C131 C 0.7059(4) 0.6503(3) 0.0786(2) 0.0232(11) Uani 1 1 d . . . . .
H131 H 0.673337 0.610005 0.038772 0.028 Uiso 1 1 calc R U . . .
C130 C 0.7159(4) 0.7161(3) 0.0667(2) 0.0213(11) Uani 1 1 d . . . . .
H130 H 0.689017 0.720870 0.018519 0.026 Uiso 1 1 calc R U . . .
C149 C 0.4846(4) 0.0611(3) 0.3069(3) 0.0213(11) Uani 1 1 d . . . . .
H149 H 0.479157 0.036899 0.342564 0.026 Uiso 1 1 calc R U . . .
C124 C 0.9580(4) 0.9494(3) 0.3772(3) 0.0229(11) Uani 1 1 d . . . . .
H124 H 0.994956 0.989172 0.417448 0.028 Uiso 1 1 calc R U . . .
C108 C 1.3424(4) 0.9156(3) 1.0005(2) 0.0201(11) Uani 1 1 d . . . . .
H108 H 1.386356 0.962947 1.019073 0.024 Uiso 1 1 calc R U . . .
C125 C 0.9175(4) 0.9585(3) 0.3074(3) 0.0232(11) Uani 1 1 d . . . . .
H125 H 0.924285 1.004279 0.300136 0.028 Uiso 1 1 calc R U . . .
C129 C 0.7644(3) 0.7754(3) 0.1239(2) 0.0196(11) Uani 1 1 d . . . . .
H129 H 0.771545 0.820367 0.114615 0.024 Uiso 1 1 calc R U . . .
C147 C 0.4322(3) 0.0640(3) 0.1820(3) 0.0210(11) Uani 1 1 d . . . . .
H147 H 0.390402 0.041565 0.132257 0.025 Uiso 1 1 calc R U . . .
C126 C 0.8674(4) 0.9004(3) 0.2487(3) 0.0216(11) Uani 1 1 d . . . . .
H126 H 0.841002 0.906965 0.201261 0.026 Uiso 1 1 calc R U . . .
C150 C 0.5514(3) 0.1278(3) 0.3273(2) 0.0198(11) Uani 1 1 d . . . . .
H150 H 0.591917 0.149828 0.377242 0.024 Uiso 1 1 calc R U . . .
C148 C 0.4242(4) 0.0283(3) 0.2334(3) 0.0237(11) Uani 1 1 d . . . . .
H148 H 0.378041 -0.018241 0.218975 0.028 Uiso 1 1 calc R U . . .
C105 C 1.2179(4) 0.7764(3) 0.9489(2) 0.0211(11) Uani 1 1 d . . . . .
H105 H 1.175792 0.728642 0.931421 0.025 Uiso 1 1 calc R U . . .
C161 C 0.8928(4) 0.1019(3) 0.7686(3) 0.0238(11) Uani 1 1 d . . . . .
H161 H 0.881065 0.056684 0.777368 0.029 Uiso 1 1 calc R U . . .
C107 C 1.3245(4) 0.8772(3) 1.0480(3) 0.0261(12) Uani 1 1 d . . . . .
H107 H 1.355743 0.898417 1.098628 0.031 Uiso 1 1 calc R U . . .
C143 C 0.4671(4) 0.1776(3) 0.0224(2) 0.0232(11) Uani 1 1 d . . . . .
H143 H 0.429511 0.155624 -0.027882 0.028 Uiso 1 1 calc R U . . .
C166 C 1.1000(4) 0.3473(3) 1.0047(3) 0.0266(12) Uani 1 1 d . . . . .
H166 H 1.125226 0.343673 1.053317 0.032 Uiso 1 1 calc R U . . .
C142 C 0.5311(4) 0.2468(3) 0.0449(2) 0.0217(11) Uani 1 1 d . . . . .
H142 H 0.538419 0.272028 0.010362 0.026 Uiso 1 1 calc R U . . .
C106 C 1.2613(4) 0.8081(3) 1.0222(3) 0.0244(11) Uani 1 1 d . . . . .
H106 H 1.247667 0.782318 1.055015 0.029 Uiso 1 1 calc R U . . .
C104 C 1.2360(3) 0.8147(3) 0.8999(2) 0.0165(10) Uani 1 1 d . . . . .
C1D C 0.4998(4) 0.8058(3) 0.2297(3) 0.0255(12) Uani 1 1 d . . . . .
Cl2D Cl 0.68341(10) 0.86480(8) 0.34707(7) 0.0337(3) Uani 1 1 d . . . . .
Cl1D Cl 0.56927(11) 0.76880(8) 0.18869(8) 0.0370(3) Uani 1 1 d . . . . .
C5D C 0.3362(4) 0.8221(3) 0.2245(3) 0.0336(14) Uani 1 1 d . . . . .
H5D H 0.262813 0.812540 0.199109 0.040 Uiso 1 1 calc R U . . .
C3D C 0.4948(4) 0.8803(3) 0.3309(3) 0.0317(13) Uani 1 1 d . . . . .
H3D H 0.529551 0.910474 0.378402 0.038 Uiso 1 1 calc R U . . .
C6D C 0.3927(4) 0.7907(3) 0.1928(3) 0.0327(13) Uani 1 1 d . . . . .
H6D H 0.357661 0.759105 0.146019 0.039 Uiso 1 1 calc R U . . .
C4D C 0.3877(5) 0.8671(3) 0.2931(3) 0.0382(15) Uani 1 1 d . . . . .
H4D H 0.349629 0.889122 0.314545 0.046 Uiso 1 1 calc R U . . .
C2D C 0.5503(4) 0.8497(3) 0.2992(3) 0.0267(12) Uani 1 1 d . . . . .
Cl2C Cl 0.99180(10) 0.88900(8) 0.77430(7) 0.0328(3) Uani 1 1 d . . . . .
Cl1C Cl 0.76223(11) 0.89689(8) 0.74229(9) 0.0438(4) Uani 1 1 d . . . . .
C6C C 0.7282(4) 0.8571(3) 0.6016(3) 0.0394(15) Uani 1 1 d . . . . .
H6C H 0.659379 0.859902 0.591828 0.047 Uiso 1 1 calc R U . . .
C5C C 0.7566(4) 0.8369(3) 0.5449(3) 0.0424(16) Uani 1 1 d . . . . .
H5C H 0.707284 0.826365 0.496346 0.051 Uiso 1 1 calc R U . . .
C4C C 0.8564(4) 0.8320(3) 0.5585(3) 0.0332(13) Uani 1 1 d . . . . .
H4C H 0.875061 0.817561 0.519390 0.040 Uiso 1 1 calc R U . . .
C1C C 0.7993(4) 0.8730(3) 0.6717(3) 0.0300(13) Uani 1 1 d . . . . .
C2C C 0.9005(4) 0.8692(3) 0.6853(3) 0.0216(11) Uani 1 1 d . . . . .
C3C C 0.9285(4) 0.8482(3) 0.6289(3) 0.0239(11) Uani 1 1 d . . . . .
H3C H 0.997133 0.844960 0.638540 0.029 Uiso 1 1 calc R U . . .
Cl1E Cl 0.18034(10) 0.04985(7) -0.06173(7) 0.0278(3) Uani 1 1 d . . . . .
Cl2E Cl 0.23943(10) 0.17233(8) 0.07692(8) 0.0380(3) Uani 1 1 d . . . . .
C5E C -0.0984(4) 0.0457(3) -0.0583(3) 0.0289(13) Uani 1 1 d . . . . .
H5E H -0.169851 0.019487 -0.086699 0.035 Uiso 1 1 calc R U . . .
C4E C -0.0721(4) 0.0987(3) 0.0033(3) 0.0292(13) Uani 1 1 d . . . . .
H4E H -0.125506 0.107922 0.017397 0.035 Uiso 1 1 calc R U . . .
C6E C -0.0207(4) 0.0316(3) -0.0779(3) 0.0270(12) Uani 1 1 d . . . . .
H6E H -0.038596 -0.004872 -0.119543 0.032 Uiso 1 1 calc R U . . .
C3E C 0.0319(4) 0.1377(3) 0.0437(3) 0.0273(12) Uani 1 1 d . . . . .
H3E H 0.049644 0.174229 0.085288 0.033 Uiso 1 1 calc R U . . .
C1E C 0.0845(4) 0.0707(3) -0.0368(3) 0.0209(11) Uani 1 1 d . . . . .
C2E C 0.1102(4) 0.1237(3) 0.0240(3) 0.0234(11) Uani 1 1 d . . . . .
Cl2A Cl 0.62417(11) 0.15442(9) 0.53839(8) 0.0409(4) Uani 1 1 d . . . . .
Cl1A Cl 0.62896(11) -0.00218(9) 0.52649(9) 0.0460(4) Uani 1 1 d . . . . .
C6A C 0.7749(4) 0.0333(3) 0.4717(3) 0.0289(12) Uani 1 1 d . . . . .
H6A H 0.775759 -0.013765 0.467281 0.035 Uiso 1 1 calc R U . . .
C1A C 0.7098(4) 0.0563(3) 0.4999(3) 0.0269(12) Uani 1 1 d . . . . .
C2A C 0.7092(4) 0.1252(3) 0.5064(2) 0.0211(11) Uani 1 1 d . . . . .
C3A C 0.7779(4) 0.1718(3) 0.4873(3) 0.0259(12) Uani 1 1 d . . . . .
H3A H 0.780650 0.219627 0.494372 0.031 Uiso 1 1 calc R U . . .
C4A C 0.8413(4) 0.1485(3) 0.4583(2) 0.0273(13) Uani 1 1 d . . . . .
H4A H 0.886986 0.179857 0.444163 0.033 Uiso 1 1 calc R U . . .
C5A C 0.8387(4) 0.0795(3) 0.4499(3) 0.0303(13) Uani 1 1 d . . . . .
H5A H 0.881553 0.063299 0.428675 0.036 Uiso 1 1 calc R U . . .
Cl2B Cl 1.17944(10) 0.61646(8) 1.01464(8) 0.0338(3) Uani 1 1 d . . . . .
Cl1B Cl 1.39404(10) 0.58910(9) 1.10095(7) 0.0385(4) Uani 1 1 d . . . . .
C1B C 1.3458(4) 0.5772(3) 1.0073(3) 0.0259(12) Uani 1 1 d . . . . .
C3B C 1.2151(4) 0.5765(3) 0.8950(3) 0.0267(12) Uani 1 1 d . . . . .
H3B H 1.151595 0.585175 0.869206 0.032 Uiso 1 1 calc R U . . .
C4B C 1.2699(4) 0.5514(3) 0.8578(3) 0.0320(13) Uani 1 1 d . . . . .
H4B H 1.243162 0.540919 0.806423 0.038 Uiso 1 1 calc R U . . .
C6B C 1.4028(4) 0.5547(3) 0.9707(3) 0.0317(13) Uani 1 1 d . . . . .
H6B H 1.468188 0.548385 0.996783 0.038 Uiso 1 1 calc R U . . .
C5B C 1.3649(5) 0.5417(3) 0.8973(3) 0.0359(14) Uani 1 1 d . . . . .
H5B H 1.403907 0.525694 0.872347 0.043 Uiso 1 1 calc R U . . .
C2B C 1.2530(4) 0.5891(3) 0.9698(3) 0.0229(11) 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'
K K 0.2009 0.2494 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0529
-1 0 1 0.0836
-1 -5 1 0.0835
0 5 -1 0.0682
-1 -1 -5 0.0779
0 0 1 0.0702
1 -5 4 0.1144
0 5 1 0.0639
0 1 -1 0.0792
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
O206 K21 O203 147.02(9) . . ?
O206 K21 N201 121.09(11) . . ?
O206 K21 N202 60.30(11) . . ?
O201 K21 O206 109.24(10) . . ?
O201 K21 O203 99.01(10) . . ?
O201 K21 O202 60.42(10) . . ?
O201 K21 N201 60.05(10) . . ?
O201 K21 N202 119.66(11) . . ?
O203 K21 N201 59.83(10) . . ?
O203 K21 N202 119.17(11) . . ?
O205 K21 O206 61.54(10) . . ?
O205 K21 O201 91.39(10) . . ?
O205 K21 O203 102.11(10) . . ?
O205 K21 O204 123.85(10) . . ?
O205 K21 O202 131.59(11) . . ?
O205 K21 N201 61.20(10) . . ?
O205 K21 N202 120.18(11) . . ?
O204 K21 O206 104.06(10) . . ?
O204 K21 O201 140.30(10) . . ?
O204 K21 O203 59.33(10) . . ?
O204 K21 O202 99.40(11) . . ?
O204 K21 N201 118.15(11) . . ?
O204 K21 N202 61.07(11) . . ?
O202 K21 O206 89.80(10) . . ?
O202 K21 O203 119.53(10) . . ?
O202 K21 N201 119.03(11) . . ?
O202 K21 N202 60.37(10) . . ?
N202 K21 N201 178.60(12) . . ?
H20A C201 H20B 107.7 . . ?
N201 C201 H20A 108.9 . . ?
N201 C201 H20B 108.9 . . ?
N201 C201 C202 113.3(4) . . ?
C202 C201 H20A 108.9 . . ?
C202 C201 H20B 108.9 . . ?
H21A C211 H21B 108.1 . . ?
O204 C211 H21A 109.6 . . ?
O204 C211 H21B 109.6 . . ?
O204 C211 C212 110.4(4) . . ?
C212 C211 H21A 109.6 . . ?
C212 C211 H21B 109.6 . . ?
H20C C207 H20D 107.6 . . ?
N201 C207 H20C 108.7 . . ?
N201 C207 H20D 108.7 . . ?
N201 C207 C208 114.3(4) . . ?
C208 C207 H20C 108.7 . . ?
C208 C207 H20D 108.7 . . ?
H20E C206 H20F 107.8 . . ?
N202 C206 H20E 108.9 . . ?
N202 C206 H20F 108.9 . . ?
N202 C206 C205 113.2(5) . . ?
C205 C206 H20E 108.9 . . ?
C205 C206 H20F 108.9 . . ?
C216 O206 K21 111.9(3) . . ?
C217 O206 K21 113.4(3) . . ?
C217 O206 C216 111.0(3) . . ?
C202 O201 K21 116.5(3) . . ?
C202 O201 C203 110.8(3) . . ?
C203 O201 K21 115.3(3) . . ?
C208 O203 K21 113.3(3) . . ?
C208 O203 C209 110.8(4) . . ?
C209 O203 K21 109.3(3) . . ?
C214 O205 K21 118.4(2) . . ?
C215 O205 K21 111.1(3) . . ?
C215 O205 C214 110.6(3) . . ?
C211 O204 K21 119.2(3) . . ?
C211 O204 C210 112.4(4) . . ?
C210 O204 K21 118.5(3) . . ?
C204 O202 K21 110.2(3) . . ?
C204 O202 C205 111.5(4) . . ?
C205 O202 K21 118.5(3) . . ?
H21C C218 H21D 107.7 . . ?
N202 C218 H21C 108.8 . . ?
N202 C218 H21D 108.8 . . ?
N202 C218 C217 113.7(4) . . ?
C217 C218 H21C 108.8 . . ?
C217 C218 H21D 108.8 . . ?
C201 N201 K21 110.6(3) . . ?
C207 N201 K21 110.9(3) . . ?
C207 N201 C201 108.4(4) . . ?
C207 N201 C213 110.0(4) . . ?
C213 N201 K21 107.0(3) . . ?
C213 N201 C201 110.0(4) . . ?
C206 N202 K21 108.1(3) . . ?
C206 N202 C212 110.6(4) . . ?
C218 N202 K21 110.8(3) . . ?
C218 N202 C206 110.8(4) . . ?
C218 N202 C212 109.2(4) . . ?
C212 N202 K21 107.3(3) . . ?
O202 C204 H20G 109.8 . . ?
O202 C204 H20H 109.8 . . ?
O202 C204 C203 109.4(4) . . ?
H20G C204 H20H 108.2 . . ?
C203 C204 H20G 109.8 . . ?
C203 C204 H20H 109.8 . . ?
C211 C212 H21E 108.4 . . ?
C211 C212 H21F 108.4 . . ?
N202 C212 C211 115.5(4) . . ?
N202 C212 H21E 108.4 . . ?
N202 C212 H21F 108.4 . . ?
H21E C212 H21F 107.5 . . ?
C206 C205 H20I 109.8 . . ?
C206 C205 H20J 109.8 . . ?
O202 C205 C206 109.3(5) . . ?
O202 C205 H20I 109.8 . . ?
O202 C205 H20J 109.8 . . ?
H20I C205 H20J 108.3 . . ?
O205 C214 H21G 109.8 . . ?
O205 C214 H21H 109.8 . . ?
O205 C214 C213 109.5(4) . . ?
H21G C214 H21H 108.2 . . ?
C213 C214 H21G 109.8 . . ?
C213 C214 H21H 109.8 . . ?
O206 C216 H21I 109.8 . . ?
O206 C216 H21J 109.8 . . ?
O206 C216 C215 109.5(4) . . ?
H21I C216 H21J 108.2 . . ?
C215 C216 H21I 109.8 . . ?
C215 C216 H21J 109.8 . . ?
C201 C202 H20K 109.9 . . ?
C201 C202 H20L 109.9 . . ?
O201 C202 C201 108.9(4) . . ?
O201 C202 H20K 109.9 . . ?
O201 C202 H20L 109.9 . . ?
H20K C202 H20L 108.3 . . ?
O205 C215 C216 110.4(4) . . ?
O205 C215 H21K 109.6 . . ?
O205 C215 H21L 109.6 . . ?
C216 C215 H21K 109.6 . . ?
C216 C215 H21L 109.6 . . ?
H21K C215 H21L 108.1 . . ?
O204 C210 H21M 109.7 . . ?
O204 C210 H21N 109.7 . . ?
O204 C210 C209 109.9(4) . . ?
H21M C210 H21N 108.2 . . ?
C209 C210 H21M 109.7 . . ?
C209 C210 H21N 109.7 . . ?
O201 C203 C204 109.9(4) . . ?
O201 C203 H20M 109.7 . . ?
O201 C203 H20N 109.7 . . ?
C204 C203 H20M 109.7 . . ?
C204 C203 H20N 109.7 . . ?
H20M C203 H20N 108.2 . . ?
N201 C213 C214 113.9(4) . . ?
N201 C213 H21O 108.8 . . ?
N201 C213 H21P 108.8 . . ?
C214 C213 H21O 108.8 . . ?
C214 C213 H21P 108.8 . . ?
H21O C213 H21P 107.7 . . ?
C207 C208 H20O 109.7 . . ?
C207 C208 H20P 109.7 . . ?
O203 C208 C207 109.6(4) . . ?
O203 C208 H20O 109.7 . . ?
O203 C208 H20P 109.7 . . ?
H20O C208 H20P 108.2 . . ?
O206 C217 C218 110.0(4) . . ?
O206 C217 H21Q 109.7 . . ?
O206 C217 H21R 109.7 . . ?
C218 C217 H21Q 109.7 . . ?
C218 C217 H21R 109.7 . . ?
H21Q C217 H21R 108.2 . . ?
O203 C209 C210 110.7(4) . . ?
O203 C209 H20Q 109.5 . . ?
O203 C209 H20R 109.5 . . ?
C210 C209 H20Q 109.5 . . ?
C210 C209 H20R 109.5 . . ?
H20Q C209 H20R 108.1 . . ?
C138 N113 C139 114.3(4) . . ?
C169 C164 C165 118.2(4) . . ?
C169 C164 C163 119.7(4) . . ?
C165 C164 C163 122.1(5) . . ?
C123 C122 C121 120.2(4) . . ?
C123 C122 C127 119.0(4) . . ?
C127 C122 C121 120.8(4) . . ?
N111 C120 C119 130.2(4) . . ?
N111 C120 C135 124.1(4) . . ?
C135 C120 C119 105.7(4) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 C122 121.1(4) . . ?
C124 C123 H123 119.4 . . ?
C117 N110 C116 114.4(4) . . ?
C159 C158 C157 120.4(4) . . ?
C159 C158 C163 118.8(4) . . ?
C163 C158 C157 120.7(4) . . ?
C164 C169 C170 120.7(4) . . ?
C164 C169 C168 120.3(4) . . ?
C168 C169 C170 119.0(4) . . ?
C110 C111 H111 118.8 . . ?
C112 C111 H111 118.8 . . ?
C112 C111 C110 122.4(4) . . ?
C168 C167 H167 120.1 . . ?
C168 C167 C166 119.8(5) . . ?
C166 C167 H167 120.1 . . ?
C172 N104 H104 125.2 . . ?
C155 N104 H104 125.2 . . ?
C155 N104 C172 109.7(4) . . ?
C155 N108 C154 123.1(4) . . ?
C156 N115 C157 113.9(4) . . ?
C132 C133 C134 119.6(4) . . ?
C132 C133 C128 120.4(4) . . ?
C128 C133 C134 120.0(4) . . ?
N115 C157 C158 118.0(4) . . ?
N115 C157 C170 121.8(4) . . ?
C170 C157 C158 120.1(4) . . ?
N103 C137 C138 108.6(4) . . ?
N107 C137 N103 128.4(4) . . ?
N107 C137 C138 122.8(4) . . ?
N109 C103 C116 123.0(4) . . ?
N109 C103 C104 117.8(4) . . ?
C116 C103 C104 119.1(4) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 C133 120.6(5) . . ?
C131 C132 H132 119.7 . . ?
C112 C113 H113 120.7 . . ?
C114 C113 H113 120.7 . . ?
C114 C113 C112 118.6(5) . . ?
C137 N103 H103 125.4 . . ?
C154 N103 C137 109.1(4) . . ?
C154 N103 H103 125.4 . . ?
C118 N101 H101 125.5 . . ?
C118 N101 C101 109.0(4) . . ?
C101 N101 H101 125.5 . . ?
C153 N114 C152 114.8(4) . . ?
N110 C117 C118 130.7(4) . . ?
N110 C117 C102 123.8(4) . . ?
C102 C117 C118 105.5(4) . . ?
N114 C153 C154 130.2(4) . . ?
N114 C153 C138 123.5(4) . . ?
C138 C153 C154 106.1(4) . . ?
N104 C172 C171 108.4(4) . . ?
N105 C172 N104 128.2(4) . . ?
N105 C172 C171 123.3(4) . . ?
C121 C134 C133 119.0(4) . . ?
N112 C134 C133 118.2(4) . . ?
N112 C134 C121 122.9(4) . . ?
N115 C156 C155 130.1(4) . . ?
N115 C156 C171 124.4(4) . . ?
C171 C156 C155 105.5(4) . . ?
N114 C152 C139 121.9(4) . . ?
N114 C152 C151 118.2(4) . . ?
C139 C152 C151 119.8(4) . . ?
N102 C136 C135 108.0(4) . . ?
N107 C136 N102 128.1(4) . . ?
N107 C136 C135 123.9(4) . . ?
C134 C121 C122 120.4(4) . . ?
N111 C121 C122 117.9(4) . . ?
N111 C121 C134 121.6(4) . . ?
C133 C128 C127 121.2(4) . . ?
C133 C128 C129 117.9(4) . . ?
C129 C128 C127 120.9(4) . . ?
C159 C160 H160 120.5 . . ?
C159 C160 C161 119.1(5) . . ?
C161 C160 H160 120.5 . . ?
C145 C144 H144 119.0 . . ?
C143 C144 H144 119.0 . . ?
C143 C144 C145 122.0(5) . . ?
C145 C140 C139 120.1(4) . . ?
C141 C140 C145 119.9(4) . . ?
C141 C140 C139 120.0(4) . . ?
C136 N102 H102 124.9 . . ?
C119 N102 C136 110.1(4) . . ?
C119 N102 H102 124.9 . . ?
C120 N111 C121 114.4(4) . . ?
C119 N106 C118 123.0(4) . . ?
C135 N112 C134 114.3(4) . . ?
C137 N107 C136 122.9(4) . . ?
C171 N116 C170 114.5(4) . . ?
C101 N105 C172 122.0(4) . . ?
C164 C165 H165 119.6 . . ?
C166 C165 C164 120.9(5) . . ?
C166 C165 H165 119.6 . . ?
C102 N109 C103 113.6(4) . . ?
N108 C154 N103 128.3(4) . . ?
N108 C154 C153 121.8(4) . . ?
N103 C154 C153 109.9(4) . . ?
N102 C119 C120 109.1(4) . . ?
N106 C119 C120 122.2(4) . . ?
N106 C119 N102 128.7(4) . . ?
C157 C170 C169 119.2(4) . . ?
N116 C170 C169 117.9(4) . . ?
N116 C170 C157 122.9(4) . . ?
N113 C138 C137 131.2(4) . . ?
N113 C138 C153 122.6(4) . . ?
C153 C138 C137 106.2(4) . . ?
N101 C118 C117 109.7(4) . . ?
N106 C118 N101 127.7(4) . . ?
N106 C118 C117 122.5(4) . . ?
C117 C102 C101 106.7(4) . . ?
N109 C102 C117 123.1(4) . . ?
N109 C102 C101 130.2(4) . . ?
N104 C155 C156 109.1(4) . . ?
N108 C155 N104 128.0(4) . . ?
N108 C155 C156 122.8(4) . . ?
C120 C135 C136 107.1(4) . . ?
N112 C135 C120 122.6(4) . . ?
N112 C135 C136 130.2(4) . . ?
C156 C171 C172 107.3(4) . . ?
N116 C171 C172 130.2(4) . . ?
N116 C171 C156 122.5(4) . . ?
N101 C101 C102 108.9(4) . . ?
N105 C101 N101 129.1(4) . . ?
N105 C101 C102 122.0(4) . . ?
C151 C146 C145 120.6(4) . . ?
C151 C146 C147 116.9(4) . . ?
C147 C146 C145 122.5(4) . . ?
C144 C145 C140 117.3(4) . . ?
C144 C145 C146 122.7(4) . . ?
C140 C145 C146 119.9(4) . . ?
C111 C110 C115 117.1(4) . . ?
C111 C110 C109 123.3(4) . . ?
C115 C110 C109 119.6(4) . . ?
C110 C115 C116 119.8(4) . . ?
C114 C115 C110 119.7(4) . . ?
C114 C115 C116 120.5(4) . . ?
C111 C112 C113 120.7(5) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
N110 C116 C103 121.5(4) . . ?
N110 C116 C115 118.0(4) . . ?
C103 C116 C115 120.6(4) . . ?
C158 C159 H159 119.2 . . ?
C160 C159 C158 121.7(4) . . ?
C160 C159 H159 119.2 . . ?
C122 C127 C128 118.6(4) . . ?
C126 C127 C122 118.3(4) . . ?
C126 C127 C128 123.1(4) . . ?
C113 C114 C115 121.5(4) . . ?
C113 C114 H114 119.2 . . ?
C115 C114 H114 119.2 . . ?
N113 C139 C152 122.3(4) . . ?
N113 C139 C140 117.9(4) . . ?
C152 C139 C140 119.8(4) . . ?
C158 C163 C164 119.5(4) . . ?
C162 C163 C164 122.0(4) . . ?
C162 C163 C158 118.5(4) . . ?
C146 C151 C152 119.5(4) . . ?
C150 C151 C152 119.8(4) . . ?
C150 C151 C146 120.7(5) . . ?
C169 C168 H168 119.9 . . ?
C167 C168 C169 120.2(5) . . ?
C167 C168 H168 119.9 . . ?
C108 C109 C110 122.2(5) . . ?
C108 C109 C104 117.8(4) . . ?
C104 C109 C110 120.0(4) . . ?
C163 C162 H162 119.3 . . ?
C161 C162 C163 121.4(4) . . ?
C161 C162 H162 119.3 . . ?
C140 C141 H141 119.4 . . ?
C142 C141 C140 121.1(5) . . ?
C142 C141 H141 119.4 . . ?
C132 C131 H131 120.2 . . ?
C130 C131 C132 119.7(5) . . ?
C130 C131 H131 120.2 . . ?
C131 C130 H130 119.6 . . ?
C131 C130 C129 120.9(4) . . ?
C129 C130 H130 119.6 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0(5) . . ?
C148 C149 H149 120.0 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.3(5) . . ?
C125 C124 H124 119.9 . . ?
C109 C108 H108 119.4 . . ?
C107 C108 C109 121.3(5) . . ?
C107 C108 H108 119.4 . . ?
C124 C125 H125 120.3 . . ?
C126 C125 C124 119.5(5) . . ?
C126 C125 H125 120.3 . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.6(5) . . ?
C130 C129 H129 119.7 . . ?
C146 C147 H147 119.0 . . ?
C148 C147 C146 121.9(4) . . ?
C148 C147 H147 119.0 . . ?
C127 C126 H126 119.1 . . ?
C125 C126 C127 121.7(4) . . ?
C125 C126 H126 119.1 . . ?
C151 C150 H150 119.6 . . ?
C149 C150 C151 120.9(4) . . ?
C149 C150 H150 119.6 . . ?
C149 C148 H148 120.2 . . ?
C147 C148 C149 119.5(5) . . ?
C147 C148 H148 120.2 . . ?
C106 C105 H105 119.9 . . ?
C106 C105 C104 120.2(5) . . ?
C104 C105 H105 119.9 . . ?
C160 C161 H161 119.7 . . ?
C162 C161 C160 120.5(5) . . ?
C162 C161 H161 119.7 . . ?
C108 C107 H107 119.8 . . ?
C108 C107 C106 120.4(5) . . ?
C106 C107 H107 119.8 . . ?
C144 C143 H143 119.8 . . ?
C144 C143 C142 120.4(4) . . ?
C142 C143 H143 119.8 . . ?
C167 C166 H166 119.7 . . ?
C165 C166 C167 120.7(5) . . ?
C165 C166 H166 119.7 . . ?
C141 C142 C143 119.3(5) . . ?
C141 C142 H142 120.4 . . ?
C143 C142 H142 120.4 . . ?
C105 C106 C107 120.1(5) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C109 C104 C103 120.5(4) . . ?
C105 C104 C103 119.3(4) . . ?
C105 C104 C109 120.2(4) . . ?
C6D C1D Cl1D 119.2(4) . . ?
C6D C1D C2D 120.1(5) . . ?
C2D C1D Cl1D 120.7(4) . . ?
C6D C5D H5D 120.2 . . ?
C4D C5D H5D 120.2 . . ?
C4D C5D C6D 119.7(5) . . ?
C4D C3D H3D 120.1 . . ?
C2D C3D H3D 120.1 . . ?
C2D C3D C4D 119.9(5) . . ?
C1D C6D C5D 119.7(5) . . ?
C1D C6D H6D 120.1 . . ?
C5D C6D H6D 120.1 . . ?
C5D C4D C3D 120.3(5) . . ?
C5D C4D H4D 119.9 . . ?
C3D C4D H4D 119.9 . . ?
C1D C2D Cl2D 119.9(4) . . ?
C3D C2D C1D 120.3(5) . . ?
C3D C2D Cl2D 119.8(4) . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C1C C6C C5C 120.0(5) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C C6C 120.5(5) . . ?
C4C C5C H5C 119.7 . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C C5C 119.8(5) . . ?
C3C C4C H4C 120.1 . . ?
C6C C1C Cl1C 119.6(4) . . ?
C6C C1C C2C 119.4(5) . . ?
C2C C1C Cl1C 121.0(4) . . ?
C1C C2C Cl2C 120.0(4) . . ?
C3C C2C Cl2C 119.4(4) . . ?
C3C C2C C1C 120.6(5) . . ?
C4C C3C C2C 119.6(5) . . ?
C4C C3C H3C 120.2 . . ?
C2C C3C H3C 120.2 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C6E C5E C4E 119.9(5) . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0(5) . . ?
C3E C4E H4E 120.0 . . ?
C5E C6E H6E 119.9 . . ?
C5E C6E C1E 120.2(5) . . ?
C1E C6E H6E 119.9 . . ?
C4E C3E H3E 119.9 . . ?
C4E C3E C2E 120.2(5) . . ?
C2E C3E H3E 119.9 . . ?
C6E C1E Cl1E 118.9(4) . . ?
C2E C1E Cl1E 121.4(4) . . ?
C2E C1E C6E 119.6(4) . . ?
C3E C2E Cl2E 119.0(4) . . ?
C3E C2E C1E 120.0(5) . . ?
C1E C2E Cl2E 121.0(4) . . ?
C1A C6A H6A 120.4 . . ?
C1A C6A C5A 119.2(5) . . ?
C5A C6A H6A 120.4 . . ?
C6A C1A Cl1A 119.0(4) . . ?
C6A C1A C2A 120.1(5) . . ?
C2A C1A Cl1A 120.9(4) . . ?
C1A C2A Cl2A 120.9(4) . . ?
C1A C2A C3A 119.7(5) . . ?
C3A C2A Cl2A 119.3(4) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 119.9(5) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.2 . . ?
C3A C4A C5A 119.7(5) . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A H5A 119.4 . . ?
C4A C5A C6A 121.2(5) . . ?
C4A C5A H5A 119.4 . . ?
C6B C1B Cl1B 118.2(4) . . ?
C2B C1B Cl1B 121.5(4) . . ?
C2B C1B C6B 120.3(5) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C2B C3B C4B 120.1(5) . . ?
C3B C4B H4B 120.6 . . ?
C3B C4B C5B 118.7(5) . . ?
C5B C4B H4B 120.6 . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B C1B 119.7(5) . . ?
C5B C6B H6B 120.2 . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B C4B 121.3(5) . . ?
C6B C5B H5B 119.3 . . ?
C1B C2B Cl2B 121.0(4) . . ?
C1B C2B C3B 119.9(5) . . ?
C3B C2B Cl2B 119.1(4) . . ?
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
K21 O206 2.869(3) . ?
K21 O201 2.832(3) . ?
K21 O203 2.965(3) . ?
K21 O205 2.805(3) . ?
K21 O204 2.817(4) . ?
K21 O202 2.860(4) . ?
K21 N201 3.009(4) . ?
K21 N202 2.999(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 N201 1.485(6) . ?
C201 C202 1.511(7) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C211 O204 1.416(7) . ?
C211 C212 1.497(7) . ?
C207 H20C 0.9900 . ?
C207 H20D 0.9900 . ?
C207 N201 1.472(6) . ?
C207 C208 1.502(7) . ?
C206 H20E 0.9900 . ?
C206 H20F 0.9900 . ?
C206 N202 1.476(6) . ?
C206 C205 1.514(8) . ?
O206 C216 1.432(6) . ?
O206 C217 1.422(6) . ?
O201 C202 1.420(6) . ?
O201 C203 1.432(6) . ?
O203 C208 1.422(6) . ?
O203 C209 1.428(6) . ?
O205 C214 1.431(6) . ?
O205 C215 1.428(5) . ?
O204 C210 1.418(6) . ?
O202 C204 1.422(6) . ?
O202 C205 1.424(7) . ?
C218 H21C 0.9900 . ?
C218 H21D 0.9900 . ?
C218 N202 1.473(7) . ?
C218 C217 1.492(7) . ?
N201 C213 1.473(6) . ?
N202 C212 1.476(6) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 C203 1.484(7) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C214 C213 1.513(6) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C216 C215 1.487(7) . ?
C202 H20K 0.9900 . ?
C202 H20L 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C210 H21M 0.9900 . ?
C210 H21N 0.9900 . ?
C210 C209 1.483(8) . ?
C203 H20M 0.9900 . ?
C203 H20N 0.9900 . ?
C213 H21O 0.9900 . ?
C213 H21P 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
N113 C138 1.330(5) . ?
N113 C139 1.359(6) . ?
C164 C169 1.401(7) . ?
C164 C165 1.411(6) . ?
C164 C163 1.474(7) . ?
C122 C123 1.409(6) . ?
C122 C121 1.451(7) . ?
C122 C127 1.419(6) . ?
C120 N111 1.318(6) . ?
C120 C119 1.471(6) . ?
C120 C135 1.412(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.364(7) . ?
N110 C117 1.314(6) . ?
N110 C116 1.358(5) . ?
C158 C157 1.444(7) . ?
C158 C159 1.405(6) . ?
C158 C163 1.414(6) . ?
C169 C170 1.469(6) . ?
C169 C168 1.408(7) . ?
C111 H111 0.9500 . ?
C111 C110 1.395(7) . ?
C111 C112 1.364(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.380(6) . ?
C167 C166 1.390(8) . ?
N104 H104 0.8800 . ?
N104 C172 1.378(5) . ?
N104 C155 1.363(6) . ?
N108 C154 1.339(5) . ?
N108 C155 1.331(5) . ?
N115 C157 1.354(5) . ?
N115 C156 1.324(6) . ?
C133 C132 1.399(6) . ?
C133 C134 1.476(6) . ?
C133 C128 1.400(7) . ?
C157 C170 1.422(6) . ?
C137 N103 1.379(5) . ?
C137 N107 1.325(6) . ?
C137 C138 1.466(6) . ?
C103 N109 1.350(6) . ?
C103 C116 1.422(6) . ?
C103 C104 1.457(6) . ?
C132 H132 0.9500 . ?
C132 C131 1.382(6) . ?
C113 H113 0.9500 . ?
C113 C112 1.397(7) . ?
C113 C114 1.375(7) . ?
N103 H103 0.8800 . ?
N103 C154 1.363(6) . ?
N101 H101 0.8800 . ?
N101 C118 1.365(6) . ?
N101 C101 1.370(5) . ?
N114 C153 1.314(6) . ?
N114 C152 1.352(5) . ?
C117 C118 1.466(6) . ?
C117 C102 1.411(6) . ?
C153 C154 1.454(6) . ?
C153 C138 1.420(6) . ?
C172 N105 1.332(6) . ?
C172 C171 1.460(7) . ?
C134 C121 1.427(6) . ?
C134 N112 1.346(6) . ?
C156 C155 1.478(6) . ?
C156 C171 1.410(6) . ?
C152 C139 1.420(6) . ?
C152 C151 1.468(7) . ?
C136 N102 1.372(5) . ?
C136 N107 1.330(6) . ?
C136 C135 1.469(7) . ?
C121 N111 1.357(5) . ?
C128 C127 1.473(7) . ?
C128 C129 1.416(6) . ?
C160 H160 0.9500 . ?
C160 C159 1.382(7) . ?
C160 C161 1.389(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.408(6) . ?
C144 C143 1.374(7) . ?
C140 C145 1.411(7) . ?
C140 C139 1.457(6) . ?
C140 C141 1.407(7) . ?
N102 H102 0.8800 . ?
N102 C119 1.364(6) . ?
N106 C119 1.332(5) . ?
N106 C118 1.333(5) . ?
N112 C135 1.333(5) . ?
N116 C170 1.347(6) . ?
N116 C171 1.324(5) . ?
N105 C101 1.328(6) . ?
C165 H165 0.9500 . ?
C165 C166 1.375(7) . ?
N109 C102 1.331(5) . ?
C102 C101 1.466(7) . ?
C146 C145 1.455(7) . ?
C146 C151 1.407(6) . ?
C146 C147 1.415(7) . ?
C110 C115 1.424(6) . ?
C110 C109 1.462(7) . ?
C115 C116 1.449(7) . ?
C115 C114 1.397(7) . ?
C112 H112 0.9500 . ?
C159 H159 0.9500 . ?
C127 C126 1.395(7) . ?
C114 H114 0.9500 . ?
C163 C162 1.401(7) . ?
C151 C150 1.398(7) . ?
C168 H168 0.9500 . ?
C109 C108 1.406(6) . ?
C109 C104 1.411(7) . ?
C162 H162 0.9500 . ?
C162 C161 1.377(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.380(6) . ?
C131 H131 0.9500 . ?
C131 C130 1.377(7) . ?
C130 H130 0.9500 . ?
C130 C129 1.382(7) . ?
C149 H149 0.9500 . ?
C149 C150 1.366(7) . ?
C149 C148 1.400(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.395(7) . ?
C108 H108 0.9500 . ?
C108 C107 1.382(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.383(7) . ?
C129 H129 0.9500 . ?
C147 H147 0.9500 . ?
C147 C148 1.379(7) . ?
C126 H126 0.9500 . ?
C150 H150 0.9500 . ?
C148 H148 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.381(6) . ?
C105 C104 1.405(7) . ?
C161 H161 0.9500 . ?
C107 H107 0.9500 . ?
C107 C106 1.384(7) . ?
C143 H143 0.9500 . ?
C143 C142 1.390(7) . ?
C166 H166 0.9500 . ?
C142 H142 0.9500 . ?
C106 H106 0.9500 . ?
C1D Cl1D 1.725(5) . ?
C1D C6D 1.383(7) . ?
C1D C2D 1.388(7) . ?
Cl2D C2D 1.735(5) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.395(8) . ?
C5D C4D 1.383(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.390(8) . ?
C3D C2D 1.375(7) . ?
C6D H6D 0.9500 . ?
C4D H4D 0.9500 . ?
Cl2C C2C 1.743(5) . ?
Cl1C C1C 1.735(5) . ?
C6C H6C 0.9500 . ?
C6C C5C 1.385(8) . ?
C6C C1C 1.369(8) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.384(8) . ?
C4C H4C 0.9500 . ?
C4C C3C 1.378(7) . ?
C1C C2C 1.397(7) . ?
C2C C3C 1.381(7) . ?
C3C H3C 0.9500 . ?
Cl1E C1E 1.730(5) . ?
Cl2E C2E 1.728(5) . ?
C5E H5E 0.9500 . ?
C5E C4E 1.394(8) . ?
C5E C6E 1.374(7) . ?
C4E H4E 0.9500 . ?
C4E C3E 1.383(7) . ?
C6E H6E 0.9500 . ?
C6E C1E 1.398(7) . ?
C3E H3E 0.9500 . ?
C3E C2E 1.383(7) . ?
C1E C2E 1.387(7) . ?
Cl2A C2A 1.736(5) . ?
Cl1A C1A 1.737(5) . ?
C6A H6A 0.9500 . ?
C6A C1A 1.378(7) . ?
C6A C5A 1.381(8) . ?
C1A C2A 1.387(8) . ?
C2A C3A 1.394(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.370(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.376(8) . ?
C5A H5A 0.9500 . ?
Cl2B C2B 1.738(5) . ?
Cl1B C1B 1.743(5) . ?
C1B C6B 1.383(7) . ?
C1B C2B 1.381(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.387(7) . ?
C3B C2B 1.385(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.394(8) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.360(8) . ?
C5B H5B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K21 O206 C216 C215 45.3(4) . . . . ?
K21 O206 C217 C218 -56.9(4) . . . . ?
K21 O201 C202 C201 -55.4(4) . . . . ?
K21 O201 C203 C204 40.9(4) . . . . ?
K21 O203 C208 C207 -52.9(4) . . . . ?
K21 O203 C209 C210 53.6(4) . . . . ?
K21 O205 C214 C213 -44.9(4) . . . . ?
K21 O205 C215 C216 55.0(4) . . . . ?
K21 O204 C210 C209 42.4(4) . . . . ?
K21 O202 C204 C203 57.4(4) . . . . ?
K21 O202 C205 C206 -42.9(6) . . . . ?
K21 N201 C213 C214 -48.7(4) . . . . ?
K21 N202 C212 C211 -46.9(5) . . . . ?
C201 N201 C213 C214 71.5(5) . . . . ?
C211 O204 C210 C209 -172.1(4) . . . . ?
C207 N201 C213 C214 -169.2(4) . . . . ?
C206 N202 C212 C211 70.8(6) . . . . ?
O206 C216 C215 O205 -69.8(5) . . . . ?
O205 C214 C213 N201 65.1(5) . . . . ?
O204 C211 C212 N202 61.7(6) . . . . ?
O204 C210 C209 O203 -65.9(5) . . . . ?
O202 C204 C203 O201 -67.5(5) . . . . ?
C218 N202 C212 C211 -167.1(4) . . . . ?
N201 C201 C202 O201 63.6(5) . . . . ?
N201 C207 C208 O203 67.1(5) . . . . ?
N202 C206 C205 O202 64.9(7) . . . . ?
N202 C218 C217 O206 65.3(5) . . . . ?
C204 O202 C205 C206 -172.3(4) . . . . ?
C212 C211 O204 K21 -41.6(5) . . . . ?
C212 C211 O204 C210 173.2(4) . . . . ?
C205 C206 N202 K21 -51.0(6) . . . . ?
C205 C206 N202 C218 70.6(6) . . . . ?
C205 C206 N202 C212 -168.2(5) . . . . ?
C205 O202 C204 C203 -168.8(4) . . . . ?
C214 O205 C215 C216 -171.4(4) . . . . ?
C216 O206 C217 C218 176.1(4) . . . . ?
C202 C201 N201 K21 -38.7(4) . . . . ?
C202 C201 N201 C207 83.1(5) . . . . ?
C202 C201 N201 C213 -156.7(4) . . . . ?
C202 O201 C203 C204 175.9(4) . . . . ?
C215 O205 C214 C213 -174.6(3) . . . . ?
C203 O201 C202 C201 170.2(4) . . . . ?
C208 C207 N201 K21 -43.0(5) . . . . ?
C208 C207 N201 C201 -164.6(4) . . . . ?
C208 C207 N201 C213 75.2(5) . . . . ?
C208 O203 C209 C210 179.2(4) . . . . ?
C217 O206 C216 C215 173.1(4) . . . . ?
C217 C218 N202 K21 -37.6(5) . . . . ?
C217 C218 N202 C206 -157.6(4) . . . . ?
C217 C218 N202 C212 80.4(5) . . . . ?
C209 O203 C208 C207 -176.2(4) . . . . ?
C164 C169 C170 C157 0.5(6) . . . . ?
C164 C169 C170 N116 -180.0(4) . . . . ?
C164 C169 C168 C167 1.3(6) . . . . ?
C164 C165 C166 C167 1.4(7) . . . . ?
C164 C163 C162 C161 -177.9(4) . . . . ?
C122 C123 C124 C125 2.4(7) . . . . ?
C122 C121 N111 C120 -178.3(4) . . . . ?
C122 C127 C126 C125 0.7(7) . . . . ?
C123 C122 C121 C134 -178.6(4) . . . . ?
C123 C122 C121 N111 0.7(6) . . . . ?
C123 C122 C127 C128 178.7(4) . . . . ?
C123 C122 C127 C126 -0.9(6) . . . . ?
C123 C124 C125 C126 -2.6(7) . . . . ?
N110 C117 C118 N101 174.2(4) . . . . ?
N110 C117 C118 N106 -7.8(7) . . . . ?
N110 C117 C102 N109 6.2(6) . . . . ?
N110 C117 C102 C101 -173.9(4) . . . . ?
C158 C157 C170 C169 -2.1(6) . . . . ?
C158 C157 C170 N116 178.4(4) . . . . ?
C158 C163 C162 C161 1.2(7) . . . . ?
C169 C164 C165 C166 -1.5(7) . . . . ?
C169 C164 C163 C158 0.2(6) . . . . ?
C169 C164 C163 C162 179.2(4) . . . . ?
C111 C110 C115 C116 178.7(4) . . . . ?
C111 C110 C115 C114 0.4(6) . . . . ?
C111 C110 C109 C108 2.5(7) . . . . ?
C111 C110 C109 C104 -177.0(4) . . . . ?
N104 C172 N105 C101 -1.3(6) . . . . ?
N104 C172 C171 C156 -0.1(5) . . . . ?
N104 C172 C171 N116 -179.2(4) . . . . ?
N115 C157 C170 C169 177.9(4) . . . . ?
N115 C157 C170 N116 -1.6(6) . . . . ?
N115 C156 C155 N104 -179.1(4) . . . . ?
N115 C156 C155 N108 3.7(7) . . . . ?
N115 C156 C171 C172 179.2(4) . . . . ?
N115 C156 C171 N116 -1.6(6) . . . . ?
C133 C132 C131 C130 -0.2(7) . . . . ?
C133 C134 C121 C122 -1.0(6) . . . . ?
C133 C134 C121 N111 179.7(4) . . . . ?
C133 C134 N112 C135 179.4(4) . . . . ?
C133 C128 C127 C122 0.9(6) . . . . ?
C133 C128 C127 C126 -179.6(4) . . . . ?
C133 C128 C129 C130 0.3(6) . . . . ?
C157 C158 C159 C160 -179.8(4) . . . . ?
C157 C158 C163 C164 -1.9(6) . . . . ?
C157 C158 C163 C162 179.1(4) . . . . ?
C157 N115 C156 C155 179.8(4) . . . . ?
C157 N115 C156 C171 0.9(6) . . . . ?
C137 N103 C154 N108 -178.5(4) . . . . ?
C137 N103 C154 C153 -1.0(4) . . . . ?
C103 N109 C102 C117 -2.9(6) . . . . ?
C103 N109 C102 C101 177.2(4) . . . . ?
C132 C133 C134 C121 179.7(4) . . . . ?
C132 C133 C134 N112 -1.8(6) . . . . ?
C132 C133 C128 C127 -179.6(4) . . . . ?
C132 C133 C128 C129 0.5(6) . . . . ?
C132 C131 C130 C129 1.0(7) . . . . ?
N103 C137 N107 C136 -4.1(6) . . . . ?
N103 C137 C138 N113 -178.3(4) . . . . ?
N103 C137 C138 C153 2.8(4) . . . . ?
N114 C153 C154 N108 5.7(7) . . . . ?
N114 C153 C154 N103 -172.0(4) . . . . ?
N114 C153 C138 N113 -7.1(6) . . . . ?
N114 C153 C138 C137 172.0(4) . . . . ?
N114 C152 C139 N113 -7.6(6) . . . . ?
N114 C152 C139 C140 174.9(4) . . . . ?
N114 C152 C151 C146 -177.4(4) . . . . ?
N114 C152 C151 C150 4.4(6) . . . . ?
C117 N110 C116 C103 -4.7(6) . . . . ?
C117 N110 C116 C115 175.4(4) . . . . ?
C117 C102 C101 N101 -3.9(4) . . . . ?
C117 C102 C101 N105 175.9(4) . . . . ?
C153 N114 C152 C139 2.7(6) . . . . ?
C153 N114 C152 C151 -176.5(4) . . . . ?
C172 N104 C155 N108 177.0(4) . . . . ?
C172 N104 C155 C156 0.0(4) . . . . ?
C172 N105 C101 N101 3.4(7) . . . . ?
C172 N105 C101 C102 -176.3(4) . . . . ?
C134 C133 C132 C131 -179.9(4) . . . . ?
C134 C133 C128 C127 -0.3(6) . . . . ?
C134 C133 C128 C129 179.8(4) . . . . ?
C134 C121 N111 C120 1.1(5) . . . . ?
C134 N112 C135 C120 0.8(6) . . . . ?
C134 N112 C135 C136 179.8(4) . . . . ?
C156 N115 C157 C158 -179.4(4) . . . . ?
C156 N115 C157 C170 0.6(5) . . . . ?
C152 N114 C153 C154 178.1(4) . . . . ?
C152 N114 C153 C138 4.2(6) . . . . ?
C152 C151 C150 C149 178.7(4) . . . . ?
C136 N102 C119 C120 1.1(4) . . . . ?
C136 N102 C119 N106 -176.2(4) . . . . ?
C121 C122 C123 C124 179.5(4) . . . . ?
C121 C122 C127 C128 -1.5(6) . . . . ?
C121 C122 C127 C126 178.9(4) . . . . ?
C121 C134 N112 C135 -2.1(6) . . . . ?
C128 C133 C132 C131 -0.5(6) . . . . ?
C128 C133 C134 C121 0.3(6) . . . . ?
C128 C133 C134 N112 178.9(4) . . . . ?
C128 C127 C126 C125 -178.9(4) . . . . ?
C144 C143 C142 C141 -0.9(7) . . . . ?
C140 C141 C142 C143 1.1(7) . . . . ?
N102 C136 N107 C137 0.9(6) . . . . ?
N102 C136 C135 C120 -0.3(4) . . . . ?
N102 C136 C135 N112 -179.4(4) . . . . ?
N111 C120 C119 N102 177.2(4) . . . . ?
N111 C120 C119 N106 -5.3(7) . . . . ?
N111 C120 C135 C136 -177.7(4) . . . . ?
N111 C120 C135 N112 1.5(6) . . . . ?
N112 C134 C121 C122 -179.4(4) . . . . ?
N112 C134 C121 N111 1.2(6) . . . . ?
N107 C137 N103 C154 173.9(4) . . . . ?
N107 C137 C138 N113 6.4(7) . . . . ?
N107 C137 C138 C153 -172.5(4) . . . . ?
N107 C136 N102 C119 -178.3(4) . . . . ?
N107 C136 C135 C120 177.7(4) . . . . ?
N107 C136 C135 N112 -1.4(7) . . . . ?
N105 C172 C171 C156 -179.5(4) . . . . ?
N105 C172 C171 N116 1.5(7) . . . . ?
C165 C164 C169 C170 178.9(4) . . . . ?
C165 C164 C169 C168 0.2(6) . . . . ?
C165 C164 C163 C158 -178.1(4) . . . . ?
C165 C164 C163 C162 0.9(7) . . . . ?
N109 C103 C116 N110 8.1(6) . . . . ?
N109 C103 C116 C115 -172.0(4) . . . . ?
N109 C103 C104 C109 173.8(4) . . . . ?
N109 C103 C104 C105 -8.7(6) . . . . ?
N109 C102 C101 N101 176.1(4) . . . . ?
N109 C102 C101 N105 -4.2(7) . . . . ?
C154 N108 C155 N104 4.6(6) . . . . ?
C154 N108 C155 C156 -178.7(4) . . . . ?
C154 C153 C138 N113 177.7(4) . . . . ?
C154 C153 C138 C137 -3.2(4) . . . . ?
C119 C120 N111 C121 179.4(4) . . . . ?
C119 C120 C135 C136 0.9(4) . . . . ?
C119 C120 C135 N112 -179.9(4) . . . . ?
C119 N106 C118 N101 -6.3(7) . . . . ?
C119 N106 C118 C117 176.0(4) . . . . ?
C170 C169 C168 C167 -177.4(4) . . . . ?
C170 N116 C171 C172 179.5(4) . . . . ?
C170 N116 C171 C156 0.6(6) . . . . ?
C138 N113 C139 C152 4.6(6) . . . . ?
C138 N113 C139 C140 -177.8(4) . . . . ?
C138 C137 N103 C154 -1.1(4) . . . . ?
C138 C137 N107 C136 170.2(4) . . . . ?
C138 C153 C154 N108 -179.6(4) . . . . ?
C138 C153 C154 N103 2.7(5) . . . . ?
C118 N101 C101 N105 -178.7(4) . . . . ?
C118 N101 C101 C102 1.0(4) . . . . ?
C118 C117 C102 N109 -175.1(4) . . . . ?
C118 C117 C102 C101 4.9(4) . . . . ?
C118 N106 C119 C120 -179.8(4) . . . . ?
C118 N106 C119 N102 -2.9(7) . . . . ?
C102 C117 C118 N101 -4.5(4) . . . . ?
C102 C117 C118 N106 173.5(4) . . . . ?
C155 N104 C172 N105 179.4(4) . . . . ?
C155 N104 C172 C171 0.1(4) . . . . ?
C155 N108 C154 N103 4.2(7) . . . . ?
C155 N108 C154 C153 -173.0(4) . . . . ?
C155 C156 C171 C172 0.1(4) . . . . ?
C155 C156 C171 N116 179.2(4) . . . . ?
C135 C120 N111 C121 -2.4(6) . . . . ?
C135 C120 C119 N102 -1.2(4) . . . . ?
C135 C120 C119 N106 176.3(4) . . . . ?
C135 C136 N102 C119 -0.5(4) . . . . ?
C135 C136 N107 C137 -176.6(4) . . . . ?
C171 C172 N105 C101 178.0(4) . . . . ?
C171 C156 C155 N104 0.0(4) . . . . ?
C171 C156 C155 N108 -177.3(4) . . . . ?
C171 N116 C170 C169 -178.7(4) . . . . ?
C171 N116 C170 C157 0.9(6) . . . . ?
C101 N101 C118 C117 2.1(4) . . . . ?
C101 N101 C118 N106 -175.8(4) . . . . ?
C146 C151 C150 C149 0.5(7) . . . . ?
C146 C147 C148 C149 0.7(7) . . . . ?
C145 C144 C143 C142 0.4(7) . . . . ?
C145 C140 C139 N113 -174.6(4) . . . . ?
C145 C140 C139 C152 3.1(6) . . . . ?
C145 C140 C141 C142 -0.7(7) . . . . ?
C145 C146 C151 C152 2.0(6) . . . . ?
C145 C146 C151 C150 -179.8(4) . . . . ?
C145 C146 C147 C148 179.2(4) . . . . ?
C110 C111 C112 C113 0.0(7) . . . . ?
C110 C115 C116 N110 175.9(4) . . . . ?
C110 C115 C116 C103 -4.0(6) . . . . ?
C110 C115 C114 C113 -1.0(7) . . . . ?
C110 C109 C108 C107 177.5(4) . . . . ?
C110 C109 C104 C103 0.3(6) . . . . ?
C110 C109 C104 C105 -177.1(4) . . . . ?
C115 C110 C109 C108 -176.7(4) . . . . ?
C115 C110 C109 C104 3.8(6) . . . . ?
C112 C111 C110 C115 0.1(7) . . . . ?
C112 C111 C110 C109 -179.2(4) . . . . ?
C112 C113 C114 C115 1.1(7) . . . . ?
C116 N110 C117 C118 179.7(4) . . . . ?
C116 N110 C117 C102 -1.9(6) . . . . ?
C116 C103 N109 C102 -3.8(6) . . . . ?
C116 C103 C104 C109 -6.2(6) . . . . ?
C116 C103 C104 C105 171.2(4) . . . . ?
C116 C115 C114 C113 -179.4(4) . . . . ?
C159 C158 C157 N115 3.7(6) . . . . ?
C159 C158 C157 C170 -176.2(4) . . . . ?
C159 C158 C163 C164 177.2(4) . . . . ?
C159 C158 C163 C162 -1.8(6) . . . . ?
C159 C160 C161 C162 -1.0(7) . . . . ?
C127 C122 C123 C124 -0.7(6) . . . . ?
C127 C122 C121 C134 1.6(6) . . . . ?
C127 C122 C121 N111 -179.0(4) . . . . ?
C127 C128 C129 C130 -179.6(4) . . . . ?
C114 C113 C112 C111 -0.6(7) . . . . ?
C114 C115 C116 N110 -5.8(6) . . . . ?
C114 C115 C116 C103 174.3(4) . . . . ?
C139 N113 C138 C137 -176.6(4) . . . . ?
C139 N113 C138 C153 2.2(6) . . . . ?
C139 C152 C151 C146 3.3(6) . . . . ?
C139 C152 C151 C150 -174.9(4) . . . . ?
C139 C140 C145 C144 -178.7(4) . . . . ?
C139 C140 C145 C146 2.2(6) . . . . ?
C139 C140 C141 C142 178.2(4) . . . . ?
C163 C164 C169 C170 0.5(6) . . . . ?
C163 C164 C169 C168 -178.2(4) . . . . ?
C163 C164 C165 C166 176.9(4) . . . . ?
C163 C158 C157 N115 -177.2(4) . . . . ?
C163 C158 C157 C170 2.8(6) . . . . ?
C163 C158 C159 C160 1.1(6) . . . . ?
C163 C162 C161 C160 0.3(7) . . . . ?
C151 C152 C139 N113 171.7(4) . . . . ?
C151 C152 C139 C140 -5.8(6) . . . . ?
C151 C146 C145 C144 176.2(4) . . . . ?
C151 C146 C145 C140 -4.7(6) . . . . ?
C151 C146 C147 C148 -0.4(7) . . . . ?
C168 C169 C170 C157 179.2(4) . . . . ?
C168 C169 C170 N116 -1.3(6) . . . . ?
C168 C167 C166 C165 0.2(7) . . . . ?
C109 C110 C115 C116 -2.0(6) . . . . ?
C109 C110 C115 C114 179.7(4) . . . . ?
C109 C108 C107 C106 0.5(7) . . . . ?
C141 C140 C145 C144 0.1(6) . . . . ?
C141 C140 C145 C146 -179.0(4) . . . . ?
C141 C140 C139 N113 6.6(6) . . . . ?
C141 C140 C139 C152 -175.7(4) . . . . ?
C131 C130 C129 C128 -1.0(7) . . . . ?
C124 C125 C126 C127 1.0(7) . . . . ?
C108 C109 C104 C103 -179.2(4) . . . . ?
C108 C109 C104 C105 3.4(6) . . . . ?
C108 C107 C106 C105 1.8(7) . . . . ?
C129 C128 C127 C122 -179.2(4) . . . . ?
C129 C128 C127 C126 0.3(6) . . . . ?
C147 C146 C145 C144 -3.3(7) . . . . ?
C147 C146 C145 C140 175.7(4) . . . . ?
C147 C146 C151 C152 -178.4(4) . . . . ?
C147 C146 C151 C150 -0.2(6) . . . . ?
C150 C149 C148 C147 -0.4(7) . . . . ?
C148 C149 C150 C151 -0.2(7) . . . . ?
C161 C160 C159 C158 0.3(7) . . . . ?
C143 C144 C145 C140 0.0(7) . . . . ?
C143 C144 C145 C146 179.1(4) . . . . ?
C166 C167 C168 C169 -1.5(7) . . . . ?
C106 C105 C104 C103 -178.8(4) . . . . ?
C106 C105 C104 C109 -1.3(7) . . . . ?
C104 C103 N109 C102 176.1(4) . . . . ?
C104 C103 C116 N110 -171.8(4) . . . . ?
C104 C103 C116 C115 8.1(6) . . . . ?
C104 C109 C108 C107 -3.0(7) . . . . ?
C104 C105 C106 C107 -1.3(7) . . . . ?
Cl1D C1D C6D C5D -178.0(4) . . . . ?
Cl1D C1D C2D Cl2D -2.7(6) . . . . ?
Cl1D C1D C2D C3D 178.4(4) . . . . ?
C6D C1D C2D Cl2D 176.6(4) . . . . ?
C6D C1D C2D C3D -2.3(8) . . . . ?
C6D C5D C4D C3D -1.0(8) . . . . ?
C4D C5D C6D C1D -1.1(8) . . . . ?
C4D C3D C2D C1D 0.2(8) . . . . ?
C4D C3D C2D Cl2D -178.7(4) . . . . ?
C2D C1D C6D C5D 2.7(8) . . . . ?
C2D C3D C4D C5D 1.4(8) . . . . ?
Cl2C C2C C3C C4C 179.5(5) . . . . ?
Cl1C C1C C2C Cl2C -0.3(6) . . . . ?
Cl1C C1C C2C C3C 178.1(4) . . . . ?
C6C C5C C4C C3C -0.8(9) . . . . ?
C6C C1C C2C Cl2C -179.8(5) . . . . ?
C6C C1C C2C C3C -1.3(8) . . . . ?
C5C C6C C1C Cl1C -179.0(5) . . . . ?
C5C C6C C1C C2C 0.5(9) . . . . ?
C5C C4C C3C C2C 0.0(9) . . . . ?
C1C C6C C5C C4C 0.6(10) . . . . ?
C1C C2C C3C C4C 1.1(8) . . . . ?
Cl1E C1E C2E Cl2E 1.0(6) . . . . ?
Cl1E C1E C2E C3E -178.0(4) . . . . ?
C5E C4E C3E C2E -1.0(8) . . . . ?
C5E C6E C1E Cl1E 178.3(4) . . . . ?
C5E C6E C1E C2E 0.2(7) . . . . ?
C4E C5E C6E C1E -0.8(7) . . . . ?
C4E C3E C2E Cl2E -178.6(4) . . . . ?
C4E C3E C2E C1E 0.3(7) . . . . ?
C6E C5E C4E C3E 1.2(7) . . . . ?
C6E C1E C2E Cl2E 179.0(4) . . . . ?
C6E C1E C2E C3E 0.1(7) . . . . ?
Cl2A C2A C3A C4A -176.5(4) . . . . ?
Cl1A C1A C2A Cl2A -2.3(6) . . . . ?
Cl1A C1A C2A C3A 177.5(4) . . . . ?
C6A C1A C2A Cl2A 177.4(4) . . . . ?
C6A C1A C2A C3A -2.8(7) . . . . ?
C1A C6A C5A C4A 2.5(8) . . . . ?
C1A C2A C3A C4A 3.8(7) . . . . ?
C2A C3A C4A C5A -1.6(7) . . . . ?
C3A C4A C5A C6A -1.6(7) . . . . ?
C5A C6A C1A Cl1A 179.5(4) . . . . ?
C5A C6A C1A C2A -0.2(7) . . . . ?
Cl1B C1B C6B C5B 176.9(5) . . . . ?
Cl1B C1B C2B Cl2B -0.3(7) . . . . ?
Cl1B C1B C2B C3B -177.6(4) . . . . ?
C1B C6B C5B C4B 0.8(9) . . . . ?
C3B C4B C5B C6B 1.7(9) . . . . ?
C4B C3B C2B Cl2B -176.8(4) . . . . ?
C4B C3B C2B C1B 0.6(8) . . . . ?
C6B C1B C2B Cl2B 179.3(4) . . . . ?
C6B C1B C2B C3B 2.0(8) . . . . ?
C2B C1B C6B C5B -2.7(8) . . . . ?
C2B C3B C4B C5B -2.4(8) . . . . ?
