#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:05:52 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705850.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_7705850
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Shestakov, Alexander F.'
'Rompanen, Ivan A.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Reaction of GaIIIClPc, SnIVCl₂TPP and
 BIIIClSubPc with cyanide anions: reduction of macrocycles
 vs. formation of cyano-containing macrocyclic anions.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16801
_journal_page_last               16812
_journal_paper_doi               10.1039/d0dt03404e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C18 H35 K N2 O6, C18 H34 K N2 O6, 2(C6 H4 Cl2), C54 H24 B2 N18, 1[C6H4Cl2]'
_chemical_formula_sum            'C108 H114 B2 Cl6 K2 N22 O12'
_chemical_formula_weight         2224.73
_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             2020-09-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-19 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.018(2)
_cell_angle_beta                 91.803(2)
_cell_angle_gamma                104.868(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4390(2)
_cell_length_b                   15.2417(3)
_cell_length_c                   25.1736(6)
_cell_measurement_reflns_used    29492
_cell_measurement_temperature    124(7)
_cell_measurement_theta_max      29.1170
_cell_measurement_theta_min      1.9470
_cell_volume                     5303.07(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 102.00   1.00   50.00    --   11.89 178.00 -60.00   64
  2  ω     38.00  74.00   1.00   50.00    --   11.89-132.00 114.00   36
  3  ω    -82.00  69.00   1.00   50.00    --  -12.20   0.00 150.00  151
  4  ω    -83.00  14.00   1.00   50.00    --  -12.20 -37.00 -30.00   97
  5  ω    -25.00  30.00   1.00   50.00    --  -12.20 -99.00-120.00   55
  6  ω    -74.00 -22.00   1.00   50.00    --  -12.20 132.00-123.41   52
  7  ω    -94.00  34.00   1.00   50.00    --  -12.20 -19.00  60.00  128
  8  ω    -73.00 -33.00   1.00   50.00    --  -12.20 130.00 148.35   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098693000
_diffrn_orient_matrix_UB_12      -0.0301393000
_diffrn_orient_matrix_UB_13      -0.0244909000
_diffrn_orient_matrix_UB_21      -0.0116052000
_diffrn_orient_matrix_UB_22      -0.0380720000
_diffrn_orient_matrix_UB_23      0.0144712000
_diffrn_orient_matrix_UB_31      -0.0486034000
_diffrn_orient_matrix_UB_32      0.0018411000
_diffrn_orient_matrix_UB_33      -0.0004345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            92838
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_min         1.628
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_recrystallization_method
'The material was recrystallised from hexane by solvent layering'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         26413
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0795
_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)+(0.1322P)²+7.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18531
_reflns_number_total             26413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03404e2.cif
_cod_data_source_block           exp_1252_int1
_cod_database_code               7705850
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.912
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C12A-C101 \\sim C102-C101
 with sigma of 0.02
 C107-C102 \\sim C17A-C12A
 with sigma of 0.02
 C108-C107 \\sim C17A-C108
 with sigma of 0.02
 C103-C102 \\sim C13A-C12A
 with sigma of 0.02
 C14A-C13A \\sim C104-C103
 with sigma of 0.02
 C105-C104 \\sim C15A-C14A
 with sigma of 0.02
 C16A-C15A \\sim C106-C105
 with sigma of 0.02
 C107-C106 \\sim C17A-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12A) = Uanis(C102)
Uanis(C13A) = Uanis(C103)
Uanis(C14A) = Uanis(C104)
Uanis(C15A) = Uanis(C105)
Uanis(C106) = Uanis(C16A)
Uanis(C17A) = Uanis(C107)
4. Others
 Sof(C17A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=
 Sof(C13A)=Sof(H13A)=Sof(C12A)=1-FVAR(1)
 Sof(C102)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(H10A)=Sof(C105)=Sof(H105)=
 Sof(C106)=Sof(H10B)=Sof(C107)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R)
5.b Aromatic/amide H refined with riding coordinates:
 N102(H102), N104(H104), N106(H106), N202(H202), N204(H204), N206(H206),
 C53(H53), C54(H54), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65), C66(H66),
  C103(H103), C104(H10A), C105(H105), C106(H10B), C111(H111), C112(H112),
 C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122),
 C203(H203), C204(H20A), C205(H205), C206(H20B), C211(H211), C212(H212),
 C213(H213), C214(H214), C219(H219), C220(H220), C221(H221), C222(H222),
 C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A)
;
_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.3
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_full_min 0.972
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
K301 K 0.89700(5) 0.76666(5) 0.49885(3) 0.03267(15) Uani 1 1 d . . . . .
K401 K 0.82577(5) 0.31998(5) 0.02641(3) 0.03224(15) Uani 1 1 d . . . . .
Cl51 Cl 0.84611(12) 0.36819(10) 0.76701(6) 0.0849(4) Uani 1 1 d . . . . .
Cl52 Cl 1.06170(13) 0.36916(10) 0.75035(6) 0.0873(4) Uani 1 1 d . . . . .
Cl61 Cl 0.76217(8) 0.77053(8) 0.24107(4) 0.0597(3) Uani 1 1 d . . . . .
Cl62 Cl 0.93804(8) 0.80089(9) 0.16850(5) 0.0658(3) Uani 1 1 d . . . . .
O301 O 0.94338(19) 0.82705(19) 0.60957(10) 0.0475(6) Uani 1 1 d . . . . .
O302 O 1.05584(19) 0.7254(2) 0.54937(13) 0.0562(7) Uani 1 1 d . . . . .
O303 O 0.84374(16) 0.91964(16) 0.46814(10) 0.0368(5) Uani 1 1 d . . . . .
O304 O 0.98788(17) 0.85936(16) 0.41365(10) 0.0388(5) Uani 1 1 d . . . . .
O305 O 0.72229(16) 0.65511(17) 0.51973(9) 0.0383(5) Uani 1 1 d . . . . .
O306 O 0.84208(18) 0.58402(17) 0.44985(10) 0.0429(6) Uani 1 1 d . . . . .
O401 O 0.8342(2) 0.51232(17) 0.02925(11) 0.0472(6) Uani 1 1 d . . . . .
O402 O 0.9704(2) 0.4594(2) 0.08974(11) 0.0540(7) Uani 1 1 d . . . . .
O403 O 0.64265(18) 0.25147(17) 0.05781(11) 0.0468(6) Uani 1 1 d . . . . .
O404 O 0.79048(18) 0.17936(18) 0.09117(10) 0.0428(6) Uani 1 1 d . . . . .
O405 O 0.76191(17) 0.25925(17) -0.08038(9) 0.0379(5) Uani 1 1 d . . . . .
O406 O 0.93723(17) 0.22965(18) -0.04332(11) 0.0451(6) Uani 1 1 d . . . . .
N101 N 0.58320(19) 0.21081(17) 0.37518(9) 0.0288(5) Uani 1 1 d . . . . .
N102 N 0.56431(17) 0.35634(17) 0.41287(9) 0.0260(5) Uani 1 1 d . . . . .
H102 H 0.566911 0.395674 0.440823 0.031 Uiso 1 1 calc R U . . .
N103 N 0.51190(18) 0.29734(16) 0.31913(9) 0.0279(5) Uani 1 1 d . . . . .
N104 N 0.36163(17) 0.21296(16) 0.27252(9) 0.0232(5) Uani 1 1 d . . . . .
H104 H 0.303609 0.211614 0.262779 0.028 Uiso 1 1 calc R U . . .
N105 N 0.48036(16) 0.13206(15) 0.29585(9) 0.0206(4) Uani 1 1 d . . . . .
N106 N 0.49844(17) 0.04958(16) 0.36920(10) 0.0267(5) Uani 1 1 d . . . . .
H106 H 0.479951 0.000116 0.383556 0.032 Uiso 1 1 calc R U . . .
N107 N 0.7317(4) 0.0602(5) 0.3642(3) 0.1070(18) Uani 1 1 d . . . . .
N108 N 0.7306(3) 0.2375(4) 0.27112(17) 0.0783(13) Uani 1 1 d . . . . .
N109 N 0.7157(3) 0.4773(4) 0.3365(2) 0.0875(15) Uani 1 1 d . . . . .
N201 N 0.28275(19) 0.19463(16) 0.09147(9) 0.0292(5) Uani 1 1 d . . . . .
N202 N 0.37253(18) 0.34247(16) 0.07506(10) 0.0279(5) Uani 1 1 d . . . . .
H202 H 0.390933 0.380730 0.052637 0.033 Uiso 1 1 calc R U . . .
N203 N 0.39342(18) 0.29082(16) 0.16255(9) 0.0260(5) Uani 1 1 d . . . . .
N204 N 0.50883(16) 0.22178(15) 0.19852(9) 0.0222(4) Uani 1 1 d . . . . .
H204 H 0.567338 0.227354 0.209461 0.027 Uiso 1 1 calc R U . . .
N205 N 0.35249(16) 0.12492(15) 0.16022(9) 0.0216(4) Uani 1 1 d . . . . .
N206 N 0.30250(17) 0.03893(16) 0.07285(9) 0.0257(5) Uani 1 1 d . . . . .
H206 H 0.302941 -0.008187 0.050360 0.031 Uiso 1 1 calc R U . . .
N207 N 0.0637(3) 0.0294(3) 0.07903(19) 0.0708(11) Uani 1 1 d . . . . .
N208 N 0.1502(3) 0.2125(2) 0.20478(15) 0.0543(8) Uani 1 1 d . . . . .
N209 N 0.2811(3) 0.4697(2) 0.16658(15) 0.0519(8) Uani 1 1 d . . . . .
N301 N 0.76192(19) 0.8501(2) 0.56398(11) 0.0370(6) Uani 1 1 d . . . . .
N302 N 1.0369(2) 0.6855(2) 0.43276(16) 0.0541(9) Uani 1 1 d . . . . .
N401 N 0.6631(2) 0.37705(19) -0.02299(13) 0.0401(6) Uani 1 1 d . . . . .
N402 N 0.9901(2) 0.2690(3) 0.07444(14) 0.0539(9) Uani 1 1 d . . . . .
C51 C 0.9295(3) 0.4669(3) 0.75460(16) 0.0545(10) Uani 1 1 d . . . . .
C52 C 1.0235(3) 0.4674(3) 0.74633(16) 0.0546(10) Uani 1 1 d . . . . .
C53 C 1.0881(3) 0.5452(4) 0.73527(18) 0.0603(11) Uani 1 1 d . . . . .
H53 H 1.151130 0.545071 0.728667 0.072 Uiso 1 1 calc R U . . .
C54 C 1.0568(4) 0.6247(3) 0.73417(18) 0.0640(12) Uani 1 1 d . . . . .
H54 H 1.099272 0.678676 0.727302 0.077 Uiso 1 1 calc R U . . .
C55 C 0.9632(4) 0.6224(3) 0.74329(18) 0.0587(11) Uani 1 1 d . . . . .
H55 H 0.942465 0.675101 0.742090 0.070 Uiso 1 1 calc R U . . .
C56 C 0.9003(4) 0.5452(3) 0.75397(17) 0.0596(11) Uani 1 1 d . . . . .
H56 H 0.837429 0.545389 0.760870 0.072 Uiso 1 1 calc R U . . .
C61 C 0.8295(3) 0.8808(3) 0.23564(14) 0.0436(8) Uani 1 1 d . . . . .
C62 C 0.9080(3) 0.8933(3) 0.20402(15) 0.0463(9) Uani 1 1 d . . . . .
C63 C 0.9636(3) 0.9821(3) 0.19982(18) 0.0545(10) Uani 1 1 d . . . . .
H63 H 1.016211 0.991240 0.178815 0.065 Uiso 1 1 calc R U . . .
C64 C 0.9389(4) 1.0544(3) 0.22709(18) 0.0634(13) Uani 1 1 d . . . . .
H64 H 0.975914 1.113524 0.225265 0.076 Uiso 1 1 calc R U . . .
C65 C 0.8591(4) 1.0415(3) 0.25773(18) 0.0631(12) Uani 1 1 d . . . . .
H65 H 0.841664 1.091879 0.274989 0.076 Uiso 1 1 calc R U . . .
C66 C 0.8053(3) 0.9531(3) 0.26251(16) 0.0553(10) Uani 1 1 d . . . . .
H66 H 0.753309 0.944033 0.283981 0.066 Uiso 1 1 calc R U . . .
C101 C 0.5782(3) 0.1237(2) 0.39232(12) 0.0390(8) Uani 1 1 d D . . . .
C102 C 0.5844(17) 0.1432(7) 0.4516(3) 0.025(2) Uani 0.727(9) 1 d D . P A 1
C103 C 0.5866(9) 0.0882(9) 0.4916(4) 0.030(2) Uani 0.727(9) 1 d D . P A 1
H103 H 0.586935 0.027302 0.482345 0.036 Uiso 0.727(9) 1 calc R U P A 1
C104 C 0.5884(6) 0.1229(5) 0.5446(4) 0.0396(19) Uani 0.727(9) 1 d D . P A 1
H10A H 0.592382 0.086595 0.571220 0.047 Uiso 0.727(9) 1 calc R U P A 1
C105 C 0.5842(5) 0.2139(4) 0.5582(2) 0.0404(13) Uani 0.727(9) 1 d D . P A 1
H105 H 0.583438 0.237007 0.594097 0.048 Uiso 0.727(9) 1 calc R U P A 1
C106 C 0.5812(4) 0.2699(3) 0.51879(17) 0.0329(11) Uani 0.727(9) 1 d D . P A 1
H10B H 0.577811 0.329937 0.527906 0.039 Uiso 0.727(9) 1 calc R U P A 1
C107 C 0.5835(4) 0.2340(5) 0.4655(2) 0.0253(13) Uani 0.727(9) 1 d D . P A 1
C108 C 0.58144(19) 0.2766(2) 0.41604(11) 0.0251(5) Uani 1 1 d D . . . .
C109 C 0.5414(3) 0.3739(2) 0.36107(13) 0.0402(8) Uani 1 1 d . . . . .
C110 C 0.4613(3) 0.4212(2) 0.35814(12) 0.0338(7) Uani 1 1 d . . . . .
C111 C 0.4495(3) 0.5016(2) 0.38618(14) 0.0442(9) Uani 1 1 d . . . . .
H111 H 0.496340 0.537407 0.411656 0.053 Uiso 1 1 calc R U . . .
C112 C 0.3662(3) 0.5269(3) 0.37520(16) 0.0505(10) Uani 1 1 d . . . . .
H112 H 0.358303 0.581437 0.392880 0.061 Uiso 1 1 calc R U . . .
C113 C 0.2942(3) 0.4730(3) 0.33852(16) 0.0502(10) Uani 1 1 d . . . . .
H113 H 0.238696 0.491432 0.332294 0.060 Uiso 1 1 calc R U . . .
C114 C 0.3046(3) 0.3913(2) 0.31090(13) 0.0379(7) Uani 1 1 d . . . . .
H114 H 0.256477 0.354263 0.286494 0.045 Uiso 1 1 calc R U . . .
C115 C 0.3888(2) 0.3673(2) 0.32110(12) 0.0297(6) Uani 1 1 d . . . . .
C116 C 0.4182(2) 0.28436(19) 0.30024(11) 0.0257(6) Uani 1 1 d . . . . .
C117 C 0.40074(18) 0.13436(18) 0.25843(10) 0.0205(5) Uani 1 1 d . . . . .
C118 C 0.32776(19) 0.04524(18) 0.26393(10) 0.0213(5) Uani 1 1 d . . . . .
C119 C 0.23647(19) 0.00671(19) 0.23869(11) 0.0242(5) Uani 1 1 d . . . . .
H119 H 0.210891 0.036892 0.214362 0.029 Uiso 1 1 calc R U . . .
C120 C 0.1849(2) -0.0776(2) 0.25075(12) 0.0281(6) Uani 1 1 d . . . . .
H120 H 0.123984 -0.104305 0.234122 0.034 Uiso 1 1 calc R U . . .
C121 C 0.2223(2) -0.1234(2) 0.28737(12) 0.0318(6) Uani 1 1 d . . . . .
H121 H 0.187300 -0.180992 0.293877 0.038 Uiso 1 1 calc R U . . .
C122 C 0.3118(2) -0.0834(2) 0.31420(13) 0.0315(6) Uani 1 1 d . . . . .
H122 H 0.336247 -0.112327 0.339684 0.038 Uiso 1 1 calc R U . . .
C123 C 0.36356(19) 0.00093(19) 0.30184(11) 0.0241(5) Uani 1 1 d . . . . .
C124 C 0.45601(19) 0.06148(19) 0.32556(11) 0.0230(5) Uani 1 1 d . . . . .
C125 C 0.6665(4) 0.0916(4) 0.3763(2) 0.0731(14) Uani 1 1 d . . . . .
C126 C 0.6531(2) 0.2330(2) 0.28657(11) 0.0299(6) Uani 1 1 d . . . . .
C127 C 0.6421(3) 0.4346(3) 0.34642(18) 0.0571(10) Uani 1 1 d . . . . .
C201 C 0.2476(3) 0.1042(2) 0.06113(12) 0.0333(7) Uani 1 1 d . . . . .
C202 C 0.2561(2) 0.1235(2) 0.00360(11) 0.0279(6) Uani 1 1 d . . . . .
C203 C 0.2294(2) 0.0639(2) -0.04383(12) 0.0359(7) Uani 1 1 d . . . . .
H203 H 0.202026 0.001726 -0.043535 0.043 Uiso 1 1 calc R U . . .
C204 C 0.2447(2) 0.1001(2) -0.09156(12) 0.0365(7) Uani 1 1 d . . . . .
H20A H 0.226290 0.061865 -0.123933 0.044 Uiso 1 1 calc R U . . .
C205 C 0.2872(3) 0.1925(2) -0.09175(13) 0.0385(7) Uani 1 1 d . . . . .
H205 H 0.296448 0.215424 -0.124325 0.046 Uiso 1 1 calc R U . . .
C206 C 0.3161(2) 0.2512(2) -0.04460(12) 0.0342(7) Uani 1 1 d . . . . .
H20B H 0.346852 0.312709 -0.044972 0.041 Uiso 1 1 calc R U . . .
C207 C 0.2980(2) 0.2158(2) 0.00361(11) 0.0253(5) Uani 1 1 d . . . . .
C208 C 0.3205(2) 0.25912(19) 0.05956(11) 0.0237(5) Uani 1 1 d . . . . .
C209 C 0.3975(2) 0.3670(2) 0.13189(13) 0.0318(6) Uani 1 1 d . . . . .
C210 C 0.5002(2) 0.42531(19) 0.14549(12) 0.0294(6) Uani 1 1 d . . . . .
C211 C 0.5441(2) 0.5125(2) 0.13430(14) 0.0365(7) Uani 1 1 d . . . . .
H211 H 0.511151 0.544462 0.114898 0.044 Uiso 1 1 calc R U . . .
C212 C 0.6389(3) 0.5501(2) 0.15311(15) 0.0417(8) Uani 1 1 d . . . . .
H212 H 0.670053 0.608663 0.146266 0.050 Uiso 1 1 calc R U . . .
C213 C 0.6886(3) 0.5026(2) 0.18197(15) 0.0433(8) Uani 1 1 d . . . . .
H213 H 0.752093 0.529937 0.194382 0.052 Uiso 1 1 calc R U . . .
C214 C 0.6445(2) 0.4145(2) 0.19249(14) 0.0372(7) Uani 1 1 d . . . . .
H214 H 0.677829 0.381725 0.210991 0.045 Uiso 1 1 calc R U . . .
C215 C 0.5494(2) 0.3775(2) 0.17450(11) 0.0281(6) Uani 1 1 d . . . . .
C216 C 0.4836(2) 0.28802(19) 0.18078(10) 0.0245(5) Uani 1 1 d . . . . .
C217 C 0.43464(19) 0.13637(18) 0.19950(10) 0.0205(5) Uani 1 1 d . . . . .
C218 C 0.47198(19) 0.05369(18) 0.18082(10) 0.0225(5) Uani 1 1 d . . . . .
C219 C 0.5482(2) 0.0257(2) 0.20201(12) 0.0271(6) Uani 1 1 d . . . . .
H219 H 0.584194 0.057668 0.232920 0.033 Uiso 1 1 calc R U . . .
C220 C 0.5682(2) -0.0516(2) 0.17522(14) 0.0361(7) Uani 1 1 d . . . . .
H220 H 0.617275 -0.073268 0.189064 0.043 Uiso 1 1 calc R U . . .
C221 C 0.5159(2) -0.0976(2) 0.12763(16) 0.0443(9) Uani 1 1 d . . . . .
H221 H 0.532103 -0.148243 0.109874 0.053 Uiso 1 1 calc R U . . .
C222 C 0.4405(2) -0.0690(2) 0.10654(14) 0.0374(7) Uani 1 1 d . . . . .
H222 H 0.405379 -0.099583 0.075072 0.045 Uiso 1 1 calc R U . . .
C223 C 0.41963(19) 0.00689(19) 0.13426(11) 0.0257(6) Uani 1 1 d . . . . .
C224 C 0.35024(19) 0.05680(18) 0.11920(11) 0.0234(5) Uani 1 1 d . . . . .
C225 C 0.1436(3) 0.0638(3) 0.07123(18) 0.0527(9) Uani 1 1 d . . . . .
C226 C 0.2205(2) 0.20977(18) 0.18361(11) 0.0230(5) Uani 1 1 d . . . . .
C227 C 0.3293(3) 0.4236(2) 0.15302(14) 0.0395(7) Uani 1 1 d . . . . .
C301 C 0.8141(3) 0.8980(3) 0.61455(15) 0.0498(9) Uani 1 1 d . . . . .
H30A H 0.768603 0.914957 0.638708 0.060 Uiso 1 1 calc R U . . .
H30B H 0.858882 0.954070 0.607464 0.060 Uiso 1 1 calc R U . . .
C302 C 0.8684(3) 0.8423(3) 0.64186(15) 0.0579(11) Uani 1 1 d . . . . .
H30C H 0.895349 0.874739 0.676766 0.070 Uiso 1 1 calc R U . . .
H30D H 0.825321 0.784166 0.647037 0.070 Uiso 1 1 calc R U . . .
C303 C 0.9918(4) 0.7675(3) 0.63162(18) 0.0625(12) Uani 1 1 d . . . . .
H30E H 0.949933 0.705822 0.627711 0.075 Uiso 1 1 calc R U . . .
H30F H 1.008216 0.788092 0.669559 0.075 Uiso 1 1 calc R U . . .
C304 C 1.0797(4) 0.7675(3) 0.6035(2) 0.0694(14) Uani 1 1 d . . . . .
H30G H 1.118257 0.829994 0.604125 0.083 Uiso 1 1 calc R U . . .
H30H H 1.117357 0.734429 0.621759 0.083 Uiso 1 1 calc R U . . .
C305 C 1.1376(3) 0.7325(3) 0.5189(3) 0.0710(15) Uani 1 1 d . . . . .
H30I H 1.188648 0.718178 0.539218 0.085 Uiso 1 1 calc R U . . .
H30J H 1.160552 0.794560 0.510438 0.085 Uiso 1 1 calc R U . . .
C306 C 1.1096(3) 0.6662(3) 0.4679(3) 0.0724(16) Uani 1 1 d . . . . .
H30K H 1.166565 0.667252 0.448267 0.087 Uiso 1 1 calc R U . . .
H30L H 1.085584 0.604903 0.477161 0.087 Uiso 1 1 calc R U . . .
C307 C 0.7281(3) 0.9143(3) 0.53421(16) 0.0450(8) Uani 1 1 d . . . . .
H30M H 0.699729 0.952412 0.558860 0.054 Uiso 1 1 calc R U . . .
H30N H 0.678178 0.879522 0.507447 0.054 Uiso 1 1 calc R U . . .
C308 C 0.8058(3) 0.9755(3) 0.50661(17) 0.0448(8) Uani 1 1 d . . . . .
H30O H 0.779458 1.017653 0.488917 0.054 Uiso 1 1 calc R U . . .
H30P H 0.856467 1.011021 0.532786 0.054 Uiso 1 1 calc R U . . .
C309 C 0.9034(2) 0.9726(2) 0.43323(15) 0.0398(8) Uani 1 1 d . . . . .
H30Q H 0.960959 1.011404 0.453212 0.048 Uiso 1 1 calc R U . . .
H30R H 0.869496 1.011602 0.417654 0.048 Uiso 1 1 calc R U . . .
C310 C 0.9296(3) 0.9098(3) 0.39039(14) 0.0408(8) Uani 1 1 d . . . . .
H31A H 0.871994 0.867902 0.372258 0.049 Uiso 1 1 calc R U . . .
H31B H 0.964763 0.944554 0.364206 0.049 Uiso 1 1 calc R U . . .
C311 C 1.0163(4) 0.8000(3) 0.37320(19) 0.0695(15) Uani 1 1 d . . . . .
H31C H 1.048301 0.834845 0.346182 0.083 Uiso 1 1 calc R U . . .
H31D H 0.960174 0.754535 0.355955 0.083 Uiso 1 1 calc R U . . .
C312 C 1.0829(4) 0.7536(4) 0.3982(2) 0.0774(17) Uani 1 1 d . . . . .
H31E H 1.112213 0.723245 0.369803 0.093 Uiso 1 1 calc R U . . .
H31F H 1.133873 0.799912 0.419339 0.093 Uiso 1 1 calc R U . . .
C313 C 0.6788(3) 0.7761(3) 0.57372(15) 0.0450(8) Uani 1 1 d . . . . .
H31G H 0.625222 0.801895 0.581791 0.054 Uiso 1 1 calc R U . . .
H31H H 0.694566 0.749789 0.604880 0.054 Uiso 1 1 calc R U . . .
C314 C 0.6485(2) 0.7010(3) 0.52671(15) 0.0419(8) Uani 1 1 d . . . . .
H31I H 0.589110 0.658064 0.533383 0.050 Uiso 1 1 calc R U . . .
H31J H 0.637820 0.727029 0.494488 0.050 Uiso 1 1 calc R U . . .
C315 C 0.6902(3) 0.5708(3) 0.48499(16) 0.0455(8) Uani 1 1 d . . . . .
H31K H 0.666244 0.581862 0.450685 0.055 Uiso 1 1 calc R U . . .
H31L H 0.638214 0.529968 0.500453 0.055 Uiso 1 1 calc R U . . .
C316 C 0.7711(3) 0.5272(3) 0.47693(16) 0.0438(8) Uani 1 1 d . . . . .
H31M H 0.798004 0.519681 0.511334 0.053 Uiso 1 1 calc R U . . .
H31N H 0.747974 0.467270 0.455920 0.053 Uiso 1 1 calc R U . . .
C317 C 0.9112(3) 0.5389(3) 0.43011(19) 0.0545(10) Uani 1 1 d . . . . .
H31O H 0.879533 0.483253 0.406595 0.065 Uiso 1 1 calc R U . . .
H31P H 0.944881 0.522519 0.459733 0.065 Uiso 1 1 calc R U . . .
C318 C 0.9810(4) 0.6020(3) 0.39989(19) 0.0642(13) Uani 1 1 d . . . . .
H31Q H 1.024831 0.569246 0.383883 0.077 Uiso 1 1 calc R U . . .
H31R H 0.945885 0.618737 0.370969 0.077 Uiso 1 1 calc R U . . .
C401 C 0.6300(3) 0.3245(3) -0.07545(17) 0.0492(9) Uani 1 1 d . . . . .
H40A H 0.592761 0.356533 -0.094774 0.059 Uiso 1 1 calc R U . . .
H40B H 0.588111 0.265535 -0.070685 0.059 Uiso 1 1 calc R U . . .
C402 C 0.7117(3) 0.3092(3) -0.10887(15) 0.0456(8) Uani 1 1 d . . . . .
H40C H 0.686623 0.275065 -0.143649 0.055 Uiso 1 1 calc R U . . .
H40D H 0.754335 0.367512 -0.114318 0.055 Uiso 1 1 calc R U . . .
C403 C 0.8174(3) 0.2138(3) -0.11413(14) 0.0422(8) Uani 1 1 d . . . . .
H40E H 0.862991 0.258002 -0.131519 0.051 Uiso 1 1 calc R U . . .
H40F H 0.775811 0.170121 -0.141682 0.051 Uiso 1 1 calc R U . . .
C404 C 0.8696(3) 0.1653(2) -0.08040(17) 0.0453(8) Uani 1 1 d . . . . .
H40G H 0.823991 0.124441 -0.061119 0.054 Uiso 1 1 calc R U . . .
H40H H 0.902531 0.128786 -0.103213 0.054 Uiso 1 1 calc R U . . .
C405 C 1.0015(3) 0.1895(3) -0.0166(2) 0.0607(11) Uani 1 1 d . . . . .
H40I H 1.048566 0.176860 -0.040995 0.073 Uiso 1 1 calc R U . . .
H40J H 0.965822 0.131915 -0.006015 0.073 Uiso 1 1 calc R U . . .
C406 C 1.0521(3) 0.2530(4) 0.0324(2) 0.0616(12) Uani 1 1 d . . . . .
H40K H 1.100994 0.227518 0.046900 0.074 Uiso 1 1 calc R U . . .
H40L H 1.084465 0.311450 0.021489 0.074 Uiso 1 1 calc R U . . .
C407 C 0.6920(3) 0.4750(2) -0.02869(19) 0.0514(10) Uani 1 1 d . . . . .
H40M H 0.634726 0.494754 -0.036228 0.062 Uiso 1 1 calc R U . . .
H40N H 0.730877 0.483065 -0.059332 0.062 Uiso 1 1 calc R U . . .
C408 C 0.7467(3) 0.5351(3) 0.0190(2) 0.0571(11) Uani 1 1 d . . . . .
H40O H 0.760082 0.598549 0.012771 0.069 Uiso 1 1 calc R U . . .
H40P H 0.708519 0.527934 0.049938 0.069 Uiso 1 1 calc R U . . .
C409 C 0.8866(4) 0.5696(3) 0.07513(18) 0.0601(11) Uani 1 1 d . . . . .
H40Q H 0.851984 0.557314 0.106964 0.072 Uiso 1 1 calc R U . . .
H40R H 0.894415 0.633509 0.070930 0.072 Uiso 1 1 calc R U . . .
C410 C 0.9808(4) 0.5510(3) 0.08073(18) 0.0612(12) Uani 1 1 d . . . . .
H41A H 1.014313 0.561849 0.048386 0.073 Uiso 1 1 calc R U . . .
H41B H 1.018851 0.592255 0.110524 0.073 Uiso 1 1 calc R U . . .
C411 C 1.0593(3) 0.4395(3) 0.09772(18) 0.0605(11) Uani 1 1 d . . . . .
H41C H 1.099492 0.485253 0.124848 0.073 Uiso 1 1 calc R U . . .
H41D H 1.091965 0.440661 0.064633 0.073 Uiso 1 1 calc R U . . .
C412 C 1.0428(3) 0.3466(3) 0.11533(18) 0.0620(12) Uani 1 1 d . . . . .
H41E H 1.104534 0.336799 0.125064 0.074 Uiso 1 1 calc R U . . .
H41F H 1.006883 0.345748 0.147271 0.074 Uiso 1 1 calc R U . . .
C413 C 0.5851(3) 0.3591(3) 0.01373(19) 0.0506(9) Uani 1 1 d . . . . .
H41G H 0.527597 0.368085 -0.003249 0.061 Uiso 1 1 calc R U . . .
H41H H 0.602799 0.403188 0.045960 0.061 Uiso 1 1 calc R U . . .
C414 C 0.5628(3) 0.2637(3) 0.02925(17) 0.0459(9) Uani 1 1 d . . . . .
H41I H 0.508109 0.254288 0.051264 0.055 Uiso 1 1 calc R U . . .
H41J H 0.546492 0.218942 -0.002757 0.055 Uiso 1 1 calc R U . . .
C415 C 0.6245(3) 0.1629(3) 0.07451(18) 0.0522(10) Uani 1 1 d . . . . .
H41K H 0.623692 0.117230 0.043944 0.063 Uiso 1 1 calc R U . . .
H41L H 0.562481 0.147794 0.089778 0.063 Uiso 1 1 calc R U . . .
C416 C 0.7001(3) 0.1632(3) 0.11450(17) 0.0554(10) Uani 1 1 d . . . . .
H41M H 0.702420 0.210633 0.144319 0.066 Uiso 1 1 calc R U . . .
H41N H 0.686198 0.104669 0.128134 0.066 Uiso 1 1 calc R U . . .
C417 C 0.8660(3) 0.1868(3) 0.12980(17) 0.0613(12) Uani 1 1 d . . . . .
H41O H 0.850592 0.135383 0.150117 0.074 Uiso 1 1 calc R U . . .
H41P H 0.875061 0.242809 0.154529 0.074 Uiso 1 1 calc R U . . .
C418 C 0.9553(3) 0.1876(3) 0.1016(2) 0.0610(12) Uani 1 1 d . . . . .
H41Q H 1.005278 0.184664 0.127474 0.073 Uiso 1 1 calc R U . . .
H41R H 0.943431 0.133301 0.075275 0.073 Uiso 1 1 calc R U . . .
B101 B 0.5584(2) 0.2188(2) 0.31701(13) 0.0262(6) Uani 1 1 d . . . . .
B201 B 0.3115(2) 0.2049(2) 0.15136(12) 0.0243(6) Uani 1 1 d . . . . .
C17A C 0.6073(16) 0.2434(15) 0.4651(6) 0.0253(13) Uani 0.273(9) 1 d D . P A 2
C16A C 0.6269(12) 0.2847(10) 0.5178(5) 0.0329(11) Uani 0.273(9) 1 d D . P A 2
H16A H 0.638091 0.347729 0.526902 0.039 Uiso 0.273(9) 1 calc R U P A 2
C15A C 0.6288(13) 0.2278(11) 0.5558(6) 0.0404(13) Uani 0.273(9) 1 d D . P A 2
H15A H 0.640605 0.251880 0.591862 0.048 Uiso 0.273(9) 1 calc R U P A 2
C14A C 0.613(2) 0.1332(14) 0.5403(14) 0.0396(19) Uani 0.273(9) 1 d D . P A 2
H14A H 0.607975 0.096252 0.567492 0.047 Uiso 0.273(9) 1 calc R U P A 2
C13A C 0.604(3) 0.091(3) 0.4886(11) 0.030(2) Uani 0.273(9) 1 d D . P A 2
H13A H 0.603572 0.029647 0.479226 0.036 Uiso 0.273(9) 1 calc R U P A 2
C12A C 0.597(5) 0.150(2) 0.4513(7) 0.025(2) Uani 0.273(9) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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_
_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
O301 K301 O302 60.79(9) . . ?
O301 K301 O304 124.92(8) . . ?
O301 K301 N301 60.51(8) . . ?
O301 K301 N302 119.18(10) . . ?
O302 K301 O304 100.67(8) . . ?
O302 K301 N301 120.75(9) . . ?
O302 K301 N302 59.11(10) . . ?
O303 K301 O301 99.86(8) . . ?
O303 K301 O302 139.19(8) . . ?
O303 K301 O304 59.15(7) . . ?
O303 K301 N301 59.88(7) . . ?
O303 K301 N302 119.40(8) . . ?
O304 K301 N301 118.58(8) . . ?
O304 K301 N302 60.60(7) . . ?
O305 K301 O301 91.26(8) . . ?
O305 K301 O302 113.23(8) . . ?
O305 K301 O303 101.97(7) . . ?
O305 K301 O304 139.88(8) . . ?
O305 K301 O306 60.84(7) . . ?
O305 K301 N301 61.17(8) . . ?
O305 K301 N302 119.93(9) . . ?
O306 K301 O301 126.18(8) . . ?
O306 K301 O302 87.60(8) . . ?
O306 K301 O303 128.87(8) . . ?
O306 K301 O304 101.59(7) . . ?
O306 K301 N301 121.67(8) . . ?
O306 K301 N302 59.41(9) . . ?
N301 K301 N302 178.90(9) . . ?
O401 K401 N401 59.75(8) . . ?
O401 K401 N402 118.71(9) . . ?
O402 K401 O401 58.04(9) . . ?
O402 K401 O406 102.30(8) . . ?
O402 K401 N401 117.03(9) . . ?
O402 K401 N402 61.61(10) . . ?
O403 K401 O401 101.38(8) . . ?
O403 K401 O402 124.03(9) . . ?
O403 K401 O404 60.19(8) . . ?
O403 K401 O405 90.37(8) . . ?
O403 K401 O406 128.84(8) . . ?
O403 K401 N401 61.10(8) . . ?
O403 K401 N402 120.46(9) . . ?
O404 K401 O401 141.48(8) . . ?
O404 K401 O402 102.16(8) . . ?
O404 K401 O406 92.29(8) . . ?
O404 K401 N401 120.62(8) . . ?
O404 K401 N402 61.04(8) . . ?
O405 K401 O401 99.39(8) . . ?
O405 K401 O402 140.17(8) . . ?
O405 K401 O404 113.22(8) . . ?
O405 K401 O406 60.02(7) . . ?
O405 K401 N401 59.18(8) . . ?
O405 K401 N402 121.00(9) . . ?
O406 K401 O401 122.59(8) . . ?
O406 K401 N401 118.22(8) . . ?
O406 K401 N402 61.64(9) . . ?
N402 K401 N401 178.27(9) . . ?
C302 O301 K301 117.8(2) . . ?
C302 O301 C303 111.2(3) . . ?
C303 O301 K301 109.4(2) . . ?
C304 O302 K301 114.8(2) . . ?
C305 O302 K301 115.4(3) . . ?
C305 O302 C304 112.5(4) . . ?
C308 O303 K301 119.3(2) . . ?
C308 O303 C309 111.8(3) . . ?
C309 O303 K301 117.73(18) . . ?
C310 O304 K301 112.14(18) . . ?
C311 O304 K301 113.2(2) . . ?
C311 O304 C310 110.4(3) . . ?
C314 O305 K301 114.07(19) . . ?
C314 O305 C315 111.9(3) . . ?
C315 O305 K301 115.6(2) . . ?
C316 O306 K301 113.0(2) . . ?
C316 O306 C317 112.2(3) . . ?
C317 O306 K301 121.2(2) . . ?
C408 O401 K401 117.2(2) . . ?
C408 O401 C409 110.4(3) . . ?
C409 O401 K401 114.6(2) . . ?
C410 O402 K401 118.0(2) . . ?
C411 O402 K401 115.9(2) . . ?
C411 O402 C410 112.5(3) . . ?
C414 O403 K401 120.4(2) . . ?
C414 O403 C415 112.2(3) . . ?
C415 O403 K401 115.2(2) . . ?
C416 O404 K401 114.9(2) . . ?
C417 O404 K401 113.8(2) . . ?
C417 O404 C416 111.4(3) . . ?
C402 O405 K401 120.3(2) . . ?
C402 O405 C403 112.4(3) . . ?
C403 O405 K401 119.21(19) . . ?
C404 O406 K401 105.66(19) . . ?
C404 O406 C405 113.1(3) . . ?
C405 O406 K401 115.0(2) . . ?
C101 N101 B101 121.2(2) . . ?
C108 N101 C101 113.1(2) . . ?
C108 N101 B101 122.6(2) . . ?
C108 N102 H102 121.9 . . ?
C108 N102 C109 116.2(2) . . ?
C109 N102 H102 121.9 . . ?
C109 N103 B101 120.2(2) . . ?
C116 N103 C109 111.9(3) . . ?
C116 N103 B101 121.6(2) . . ?
C116 N104 H104 121.6 . . ?
C116 N104 C117 116.9(2) . . ?
C117 N104 H104 121.6 . . ?
C117 N105 B101 121.3(2) . . ?
C124 N105 C117 112.3(2) . . ?
C124 N105 B101 120.7(2) . . ?
C101 N106 H106 121.8 . . ?
C124 N106 H106 121.8 . . ?
C124 N106 C101 116.3(2) . . ?
C201 N201 B201 120.0(2) . . ?
C208 N201 C201 112.1(2) . . ?
C208 N201 B201 123.1(2) . . ?
C208 N202 H202 121.8 . . ?
C208 N202 C209 116.4(2) . . ?
C209 N202 H202 121.8 . . ?
C209 N203 B201 120.2(2) . . ?
C216 N203 C209 111.9(2) . . ?
C216 N203 B201 121.5(2) . . ?
C216 N204 H204 121.2 . . ?
C216 N204 C217 117.6(2) . . ?
C217 N204 H204 121.2 . . ?
C217 N205 B201 121.3(2) . . ?
C224 N205 C217 111.4(2) . . ?
C224 N205 B201 120.6(2) . . ?
C201 N206 H206 122.0 . . ?
C224 N206 H206 122.0 . . ?
C224 N206 C201 116.0(2) . . ?
C301 N301 K301 108.0(2) . . ?
C301 N301 C307 110.4(3) . . ?
C301 N301 C313 111.1(3) . . ?
C307 N301 K301 110.0(2) . . ?
C307 N301 C313 108.9(3) . . ?
C313 N301 K301 108.4(2) . . ?
C306 N302 K301 110.6(3) . . ?
C306 N302 C312 110.1(4) . . ?
C312 N302 K301 107.4(2) . . ?
C318 N302 K301 107.6(2) . . ?
C318 N302 C306 111.0(4) . . ?
C318 N302 C312 110.1(4) . . ?
C401 N401 K401 111.5(2) . . ?
C401 N401 C407 108.9(3) . . ?
C401 N401 C413 109.5(3) . . ?
C407 N401 K401 110.7(2) . . ?
C407 N401 C413 110.0(3) . . ?
C413 N401 K401 106.2(2) . . ?
C406 N402 K401 108.3(2) . . ?
C406 N402 C412 110.0(3) . . ?
C406 N402 C418 112.0(4) . . ?
C412 N402 K401 108.2(3) . . ?
C418 N402 K401 109.8(2) . . ?
C418 N402 C412 108.4(3) . . ?
C52 C51 Cl51 121.3(4) . . ?
C56 C51 Cl51 118.5(4) . . ?
C56 C51 C52 120.2(4) . . ?
C51 C52 Cl52 120.0(4) . . ?
C53 C52 Cl52 119.1(4) . . ?
C53 C52 C51 120.8(4) . . ?
C52 C53 H53 120.9 . . ?
C52 C53 C54 118.3(4) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(4) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.5(4) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 H56 120.2 . . ?
C55 C56 C51 119.7(5) . . ?
C55 C56 H56 120.2 . . ?
C62 C61 Cl61 119.5(3) . . ?
C66 C61 Cl61 119.5(3) . . ?
C66 C61 C62 121.0(4) . . ?
C61 C62 Cl62 121.2(3) . . ?
C61 C62 C63 120.0(4) . . ?
C63 C62 Cl62 118.8(3) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 C62 118.5(4) . . ?
C64 C63 H63 120.7 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(4) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 119.9(5) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 119.3(4) . . ?
C61 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
N101 C101 N106 115.9(3) . . ?
N101 C101 C102 103.8(4) . . ?
N101 C101 C125 110.1(3) . . ?
N101 C101 C12A 101.0(11) . . ?
N106 C101 C102 115.3(8) . . ?
N106 C101 C125 104.2(3) . . ?
N106 C101 C12A 122(2) . . ?
C102 C101 C125 107.4(9) . . ?
C12A C101 C125 103(3) . . ?
C103 C102 C101 132.3(8) . . ?
C107 C102 C101 108.1(6) . . ?
C107 C102 C103 119.6(8) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.6(11) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H10A 120.3 . . ?
C103 C104 C105 119.4(10) . . ?
C105 C104 H10A 120.3 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.9(6) . . ?
C106 C105 H105 119.5 . . ?
C105 C106 H10B 120.8 . . ?
C107 C106 C105 118.5(5) . . ?
C107 C106 H10B 120.8 . . ?
C102 C107 C106 120.9(5) . . ?
C102 C107 C108 108.7(5) . . ?
C106 C107 C108 130.3(6) . . ?
N101 C108 C107 105.9(4) . . ?
N101 C108 C17A 106.3(9) . . ?
N102 C108 N101 127.5(3) . . ?
N102 C108 C107 125.6(4) . . ?
N102 C108 C17A 126.1(9) . . ?
N102 C109 N103 118.2(3) . . ?
N102 C109 C110 114.3(3) . . ?
N102 C109 C127 101.4(3) . . ?
N103 C109 C110 103.1(3) . . ?
N103 C109 C127 106.8(3) . . ?
C110 C109 C127 113.2(3) . . ?
C111 C110 C109 131.5(3) . . ?
C111 C110 C115 119.9(3) . . ?
C115 C110 C109 108.5(3) . . ?
C110 C111 H111 120.9 . . ?
C112 C111 C110 118.2(3) . . ?
C112 C111 H111 120.9 . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 121.8(3) . . ?
C113 C112 H112 119.1 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 121.2 . . ?
C115 C114 C113 117.6(3) . . ?
C115 C114 H114 121.2 . . ?
C110 C115 C116 107.9(3) . . ?
C114 C115 C110 122.0(3) . . ?
C114 C115 C116 129.9(3) . . ?
N103 C116 C115 107.0(2) . . ?
N104 C116 N103 128.7(3) . . ?
N104 C116 C115 124.2(3) . . ?
N104 C117 N105 113.2(2) . . ?
N104 C117 C118 111.3(2) . . ?
N104 C117 C217 108.4(2) . . ?
N105 C117 C118 101.9(2) . . ?
N105 C117 C217 110.4(2) . . ?
C118 C117 C217 111.6(2) . . ?
C119 C118 C117 130.4(2) . . ?
C123 C118 C117 109.4(2) . . ?
C123 C118 C119 120.1(2) . . ?
C118 C119 H119 120.8 . . ?
C120 C119 C118 118.3(3) . . ?
C120 C119 H119 120.8 . . ?
C119 C120 H120 119.3 . . ?
C119 C120 C121 121.4(3) . . ?
C121 C120 H120 119.3 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(3) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 121.0 . . ?
C123 C122 C121 118.1(3) . . ?
C123 C122 H122 121.0 . . ?
C118 C123 C124 108.1(2) . . ?
C122 C123 C118 121.6(3) . . ?
C122 C123 C124 130.2(3) . . ?
N105 C124 C123 107.2(2) . . ?
N106 C124 N105 129.0(3) . . ?
N106 C124 C123 123.5(2) . . ?
N107 C125 C101 175.2(6) . . ?
N108 C126 B101 168.1(4) . . ?
N109 C127 C109 178.5(6) . . ?
N201 C201 N206 114.2(2) . . ?
N201 C201 C202 102.7(2) . . ?
N201 C201 C225 110.2(3) . . ?
N206 C201 C202 111.1(3) . . ?
N206 C201 C225 108.4(3) . . ?
C225 C201 C202 110.1(3) . . ?
C203 C202 C201 129.7(3) . . ?
C207 C202 C201 108.8(2) . . ?
C207 C202 C203 121.5(3) . . ?
C202 C203 H203 121.1 . . ?
C204 C203 C202 117.9(3) . . ?
C204 C203 H203 121.1 . . ?
C203 C204 H20A 119.6 . . ?
C203 C204 C205 120.8(3) . . ?
C205 C204 H20A 119.6 . . ?
C204 C205 H205 119.4 . . ?
C206 C205 C204 121.3(3) . . ?
C206 C205 H205 119.4 . . ?
C205 C206 H20B 120.9 . . ?
C205 C206 C207 118.1(3) . . ?
C207 C206 H20B 120.9 . . ?
C202 C207 C206 120.3(3) . . ?
C202 C207 C208 108.3(2) . . ?
C206 C207 C208 131.3(3) . . ?
N201 C208 C207 107.4(2) . . ?
N202 C208 N201 127.0(3) . . ?
N202 C208 C207 125.5(3) . . ?
N202 C209 N203 115.9(2) . . ?
N202 C209 C210 113.9(3) . . ?
N202 C209 C227 105.9(2) . . ?
N203 C209 C210 102.2(2) . . ?
N203 C209 C227 110.7(3) . . ?
C210 C209 C227 108.0(3) . . ?
C211 C210 C209 130.0(3) . . ?
C211 C210 C215 121.3(3) . . ?
C215 C210 C209 108.8(2) . . ?
C210 C211 H211 121.3 . . ?
C210 C211 C212 117.4(3) . . ?
C212 C211 H211 121.3 . . ?
C211 C212 H212 119.2 . . ?
C211 C212 C213 121.6(3) . . ?
C213 C212 H212 119.2 . . ?
C212 C213 H213 119.7 . . ?
C212 C213 C214 120.7(3) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 121.1 . . ?
C215 C214 C213 117.7(3) . . ?
C215 C214 H214 121.1 . . ?
C210 C215 C216 108.7(3) . . ?
C214 C215 C210 121.3(3) . . ?
C214 C215 C216 130.0(3) . . ?
N203 C216 C215 106.4(2) . . ?
N204 C216 N203 128.5(3) . . ?
N204 C216 C215 125.1(3) . . ?
N204 C217 N205 112.8(2) . . ?
N204 C217 C117 108.1(2) . . ?
N204 C217 C218 111.0(2) . . ?
N205 C217 C117 111.2(2) . . ?
N205 C217 C218 102.2(2) . . ?
C218 C217 C117 111.5(2) . . ?
C219 C218 C217 129.9(2) . . ?
C223 C218 C217 108.9(2) . . ?
C223 C218 C219 121.1(3) . . ?
C218 C219 H219 121.3 . . ?
C220 C219 C218 117.3(3) . . ?
C220 C219 H219 121.3 . . ?
C219 C220 H220 119.4 . . ?
C219 C220 C221 121.1(3) . . ?
C221 C220 H220 119.4 . . ?
C220 C221 H221 119.4 . . ?
C222 C221 C220 121.2(3) . . ?
C222 C221 H221 119.4 . . ?
C221 C222 H222 121.4 . . ?
C223 C222 C221 117.2(3) . . ?
C223 C222 H222 121.4 . . ?
C218 C223 C224 108.7(2) . . ?
C222 C223 C218 122.0(3) . . ?
C222 C223 C224 129.0(3) . . ?
N205 C224 C223 107.7(2) . . ?
N206 C224 N205 129.1(3) . . ?
N206 C224 C223 123.0(2) . . ?
N207 C225 C201 177.5(4) . . ?
N208 C226 B201 176.2(3) . . ?
N209 C227 C209 175.6(4) . . ?
N301 C301 H30A 108.8 . . ?
N301 C301 H30B 108.8 . . ?
N301 C301 C302 113.7(3) . . ?
H30A C301 H30B 107.7 . . ?
C302 C301 H30A 108.8 . . ?
C302 C301 H30B 108.8 . . ?
O301 C302 C301 109.2(3) . . ?
O301 C302 H30C 109.8 . . ?
O301 C302 H30D 109.8 . . ?
C301 C302 H30C 109.8 . . ?
C301 C302 H30D 109.8 . . ?
H30C C302 H30D 108.3 . . ?
O301 C303 H30E 109.8 . . ?
O301 C303 H30F 109.8 . . ?
O301 C303 C304 109.6(4) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 H30E 109.8 . . ?
C304 C303 H30F 109.8 . . ?
O302 C304 C303 110.2(3) . . ?
O302 C304 H30G 109.6 . . ?
O302 C304 H30H 109.6 . . ?
C303 C304 H30G 109.6 . . ?
C303 C304 H30H 109.6 . . ?
H30G C304 H30H 108.1 . . ?
O302 C305 H30I 110.0 . . ?
O302 C305 H30J 110.0 . . ?
O302 C305 C306 108.5(4) . . ?
H30I C305 H30J 108.4 . . ?
C306 C305 H30I 110.0 . . ?
C306 C305 H30J 110.0 . . ?
N302 C306 C305 114.2(4) . . ?
N302 C306 H30K 108.7 . . ?
N302 C306 H30L 108.7 . . ?
C305 C306 H30K 108.7 . . ?
C305 C306 H30L 108.7 . . ?
H30K C306 H30L 107.6 . . ?
N301 C307 H30M 108.7 . . ?
N301 C307 H30N 108.7 . . ?
N301 C307 C308 114.1(3) . . ?
H30M C307 H30N 107.6 . . ?
C308 C307 H30M 108.7 . . ?
C308 C307 H30N 108.7 . . ?
O303 C308 C307 108.7(3) . . ?
O303 C308 H30O 109.9 . . ?
O303 C308 H30P 109.9 . . ?
C307 C308 H30O 109.9 . . ?
C307 C308 H30P 109.9 . . ?
H30O C308 H30P 108.3 . . ?
O303 C309 H30Q 109.9 . . ?
O303 C309 H30R 109.9 . . ?
O303 C309 C310 108.7(3) . . ?
H30Q C309 H30R 108.3 . . ?
C310 C309 H30Q 109.9 . . ?
C310 C309 H30R 109.9 . . ?
O304 C310 C309 109.1(3) . . ?
O304 C310 H31A 109.9 . . ?
O304 C310 H31B 109.9 . . ?
C309 C310 H31A 109.9 . . ?
C309 C310 H31B 109.9 . . ?
H31A C310 H31B 108.3 . . ?
O304 C311 H31C 109.9 . . ?
O304 C311 H31D 109.9 . . ?
O304 C311 C312 109.1(4) . . ?
H31C C311 H31D 108.3 . . ?
C312 C311 H31C 109.9 . . ?
C312 C311 H31D 109.9 . . ?
N302 C312 C311 114.6(4) . . ?
N302 C312 H31E 108.6 . . ?
N302 C312 H31F 108.6 . . ?
C311 C312 H31E 108.6 . . ?
C311 C312 H31F 108.6 . . ?
H31E C312 H31F 107.6 . . ?
N301 C313 H31G 108.9 . . ?
N301 C313 H31H 108.9 . . ?
N301 C313 C314 113.2(3) . . ?
H31G C313 H31H 107.7 . . ?
C314 C313 H31G 108.9 . . ?
C314 C313 H31H 108.9 . . ?
O305 C314 C313 108.7(3) . . ?
O305 C314 H31I 109.9 . . ?
O305 C314 H31J 109.9 . . ?
C313 C314 H31I 109.9 . . ?
C313 C314 H31J 109.9 . . ?
H31I C314 H31J 108.3 . . ?
O305 C315 H31K 109.7 . . ?
O305 C315 H31L 109.7 . . ?
O305 C315 C316 109.9(3) . . ?
H31K C315 H31L 108.2 . . ?
C316 C315 H31K 109.7 . . ?
C316 C315 H31L 109.7 . . ?
O306 C316 C315 108.6(3) . . ?
O306 C316 H31M 110.0 . . ?
O306 C316 H31N 110.0 . . ?
C315 C316 H31M 110.0 . . ?
C315 C316 H31N 110.0 . . ?
H31M C316 H31N 108.3 . . ?
O306 C317 H31O 109.9 . . ?
O306 C317 H31P 109.9 . . ?
O306 C317 C318 108.9(3) . . ?
H31O C317 H31P 108.3 . . ?
C318 C317 H31O 109.9 . . ?
C318 C317 H31P 109.9 . . ?
N302 C318 C317 114.1(4) . . ?
N302 C318 H31Q 108.7 . . ?
N302 C318 H31R 108.7 . . ?
C317 C318 H31Q 108.7 . . ?
C317 C318 H31R 108.7 . . ?
H31Q C318 H31R 107.6 . . ?
N401 C401 H40A 109.0 . . ?
N401 C401 H40B 109.0 . . ?
N401 C401 C402 113.0(3) . . ?
H40A C401 H40B 107.8 . . ?
C402 C401 H40A 109.0 . . ?
C402 C401 H40B 109.0 . . ?
O405 C402 C401 107.2(3) . . ?
O405 C402 H40C 110.3 . . ?
O405 C402 H40D 110.3 . . ?
C401 C402 H40C 110.3 . . ?
C401 C402 H40D 110.3 . . ?
H40C C402 H40D 108.5 . . ?
O405 C403 H40E 110.0 . . ?
O405 C403 H40F 110.0 . . ?
O405 C403 C404 108.5(3) . . ?
H40E C403 H40F 108.4 . . ?
C404 C403 H40E 110.0 . . ?
C404 C403 H40F 110.0 . . ?
O406 C404 C403 110.2(3) . . ?
O406 C404 H40G 109.6 . . ?
O406 C404 H40H 109.6 . . ?
C403 C404 H40G 109.6 . . ?
C403 C404 H40H 109.6 . . ?
H40G C404 H40H 108.1 . . ?
O406 C405 H40I 109.5 . . ?
O406 C405 H40J 109.5 . . ?
O406 C405 C406 110.7(4) . . ?
H40I C405 H40J 108.1 . . ?
C406 C405 H40I 109.5 . . ?
C406 C405 H40J 109.5 . . ?
N402 C406 C405 114.6(4) . . ?
N402 C406 H40K 108.6 . . ?
N402 C406 H40L 108.6 . . ?
C405 C406 H40K 108.6 . . ?
C405 C406 H40L 108.6 . . ?
H40K C406 H40L 107.6 . . ?
N401 C407 H40M 108.6 . . ?
N401 C407 H40N 108.6 . . ?
N401 C407 C408 114.6(4) . . ?
H40M C407 H40N 107.6 . . ?
C408 C407 H40M 108.6 . . ?
C408 C407 H40N 108.6 . . ?
O401 C408 C407 110.4(3) . . ?
O401 C408 H40O 109.6 . . ?
O401 C408 H40P 109.6 . . ?
C407 C408 H40O 109.6 . . ?
C407 C408 H40P 109.6 . . ?
H40O C408 H40P 108.1 . . ?
O401 C409 H40Q 110.0 . . ?
O401 C409 H40R 110.0 . . ?
O401 C409 C410 108.6(3) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 110.0 . . ?
C410 C409 H40R 110.0 . . ?
O402 C410 C409 110.4(4) . . ?
O402 C410 H41A 109.6 . . ?
O402 C410 H41B 109.6 . . ?
C409 C410 H41A 109.6 . . ?
C409 C410 H41B 109.6 . . ?
H41A C410 H41B 108.1 . . ?
O402 C411 H41C 109.8 . . ?
O402 C411 H41D 109.8 . . ?
O402 C411 C412 109.3(3) . . ?
H41C C411 H41D 108.3 . . ?
C412 C411 H41C 109.8 . . ?
C412 C411 H41D 109.8 . . ?
N402 C412 C411 114.9(3) . . ?
N402 C412 H41E 108.5 . . ?
N402 C412 H41F 108.5 . . ?
C411 C412 H41E 108.5 . . ?
C411 C412 H41F 108.5 . . ?
H41E C412 H41F 107.5 . . ?
N401 C413 H41G 108.9 . . ?
N401 C413 H41H 108.9 . . ?
N401 C413 C414 113.3(3) . . ?
H41G C413 H41H 107.7 . . ?
C414 C413 H41G 108.9 . . ?
C414 C413 H41H 108.9 . . ?
O403 C414 C413 110.0(3) . . ?
O403 C414 H41I 109.7 . . ?
O403 C414 H41J 109.7 . . ?
C413 C414 H41I 109.7 . . ?
C413 C414 H41J 109.7 . . ?
H41I C414 H41J 108.2 . . ?
O403 C415 H41K 109.9 . . ?
O403 C415 H41L 109.9 . . ?
O403 C415 C416 108.8(3) . . ?
H41K C415 H41L 108.3 . . ?
C416 C415 H41K 109.9 . . ?
C416 C415 H41L 109.9 . . ?
O404 C416 C415 110.0(3) . . ?
O404 C416 H41M 109.7 . . ?
O404 C416 H41N 109.7 . . ?
C415 C416 H41M 109.7 . . ?
C415 C416 H41N 109.7 . . ?
H41M C416 H41N 108.2 . . ?
O404 C417 H41O 110.0 . . ?
O404 C417 H41P 110.0 . . ?
O404 C417 C418 108.6(3) . . ?
H41O C417 H41P 108.4 . . ?
C418 C417 H41O 110.0 . . ?
C418 C417 H41P 110.0 . . ?
N402 C418 C417 113.8(4) . . ?
N402 C418 H41Q 108.8 . . ?
N402 C418 H41R 108.8 . . ?
C417 C418 H41Q 108.8 . . ?
C417 C418 H41R 108.8 . . ?
H41Q C418 H41R 107.7 . . ?
N101 B101 N105 106.3(2) . . ?
N101 B101 C126 108.0(2) . . ?
N103 B101 N101 105.7(2) . . ?
N103 B101 N105 106.6(2) . . ?
N103 B101 C126 114.7(3) . . ?
N105 B101 C126 114.9(2) . . ?
N201 B201 C226 108.3(2) . . ?
N203 B201 N201 105.7(2) . . ?
N203 B201 N205 106.9(2) . . ?
N203 B201 C226 113.7(2) . . ?
N205 B201 N201 107.1(2) . . ?
N205 B201 C226 114.5(2) . . ?
C16A C17A C108 132.2(18) . . ?
C16A C17A C12A 121.5(13) . . ?
C12A C17A C108 105.8(16) . . ?
C17A C16A H16A 121.8 . . ?
C15A C16A C17A 116.4(14) . . ?
C15A C16A H16A 121.8 . . ?
C16A C15A H15A 119.9 . . ?
C16A C15A C14A 120.1(19) . . ?
C14A C15A H15A 119.9 . . ?
C15A C14A H14A 117.3 . . ?
C13A C14A C15A 125(3) . . ?
C13A C14A H14A 117.3 . . ?
C14A C13A H13A 123.9 . . ?
C14A C13A C12A 112(3) . . ?
C12A C13A H13A 123.9 . . ?
C17A C12A C101 110.6(17) . . ?
C17A C12A C13A 124(2) . . ?
C13A C12A C101 126(2) . . ?
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
K301 O301 2.829(3) . ?
K301 O302 2.833(3) . ?
K301 O303 2.820(2) . ?
K301 O304 2.878(2) . ?
K301 O305 2.763(2) . ?
K301 O306 2.805(3) . ?
K301 N301 3.013(3) . ?
K301 N302 3.061(3) . ?
K401 O401 2.895(3) . ?
K401 O402 2.846(3) . ?
K401 O403 2.761(3) . ?
K401 O404 2.803(2) . ?
K401 O405 2.780(2) . ?
K401 O406 2.879(3) . ?
K401 N401 2.992(3) . ?
K401 N402 2.948(3) . ?
Cl51 C51 1.737(5) . ?
Cl52 C52 1.737(4) . ?
Cl61 C61 1.736(4) . ?
Cl62 C62 1.733(5) . ?
O301 C302 1.423(5) . ?
O301 C303 1.430(5) . ?
O302 C304 1.426(6) . ?
O302 C305 1.416(6) . ?
O303 C308 1.426(4) . ?
O303 C309 1.425(4) . ?
O304 C310 1.433(4) . ?
O304 C311 1.419(5) . ?
O305 C314 1.421(4) . ?
O305 C315 1.423(4) . ?
O306 C316 1.413(4) . ?
O306 C317 1.419(5) . ?
O401 C408 1.418(5) . ?
O401 C409 1.424(5) . ?
O402 C410 1.413(5) . ?
O402 C411 1.407(6) . ?
O403 C414 1.404(5) . ?
O403 C415 1.425(4) . ?
O404 C416 1.424(5) . ?
O404 C417 1.410(5) . ?
O405 C402 1.416(4) . ?
O405 C403 1.424(4) . ?
O406 C404 1.419(5) . ?
O406 C405 1.428(5) . ?
N101 C101 1.431(4) . ?
N101 C108 1.352(4) . ?
N101 B101 1.523(4) . ?
N102 H102 0.8600 . ?
N102 C108 1.312(4) . ?
N102 C109 1.408(4) . ?
N103 C109 1.440(4) . ?
N103 C116 1.377(4) . ?
N103 B101 1.512(4) . ?
N104 H104 0.8600 . ?
N104 C116 1.288(4) . ?
N104 C117 1.461(3) . ?
N105 C117 1.473(3) . ?
N105 C124 1.364(3) . ?
N105 B101 1.525(4) . ?
N106 H106 0.8600 . ?
N106 C101 1.439(4) . ?
N106 C124 1.295(4) . ?
N107 C125 1.192(7) . ?
N108 C126 1.184(5) . ?
N109 C127 1.149(6) . ?
N201 C201 1.450(4) . ?
N201 C208 1.362(4) . ?
N201 B201 1.529(4) . ?
N202 H202 0.8600 . ?
N202 C208 1.304(4) . ?
N202 C209 1.444(4) . ?
N203 C209 1.461(4) . ?
N203 C216 1.380(4) . ?
N203 B201 1.512(4) . ?
N204 H204 0.8600 . ?
N204 C216 1.281(4) . ?
N204 C217 1.462(3) . ?
N205 C217 1.481(3) . ?
N205 C224 1.365(3) . ?
N205 B201 1.522(4) . ?
N206 H206 0.8600 . ?
N206 C201 1.472(4) . ?
N206 C224 1.298(4) . ?
N207 C225 1.171(6) . ?
N208 C226 1.169(5) . ?
N209 C227 1.142(5) . ?
N301 C301 1.467(5) . ?
N301 C307 1.469(5) . ?
N301 C313 1.471(4) . ?
N302 C306 1.461(6) . ?
N302 C312 1.476(5) . ?
N302 C318 1.460(7) . ?
N401 C401 1.455(5) . ?
N401 C407 1.470(4) . ?
N401 C413 1.472(5) . ?
N402 C406 1.446(6) . ?
N402 C412 1.493(6) . ?
N402 C418 1.472(5) . ?
C51 C52 1.378(7) . ?
C51 C56 1.366(7) . ?
C52 C53 1.372(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.401(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.351(7) . ?
C56 H56 0.9300 . ?
C61 C62 1.393(5) . ?
C61 C66 1.351(6) . ?
C62 C63 1.403(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.392(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.393(6) . ?
C66 H66 0.9300 . ?
C101 C102 1.480(7) . ?
C101 C125 1.527(7) . ?
C101 C12A 1.487(15) . ?
C102 C103 1.393(7) . ?
C102 C107 1.389(8) . ?
C103 H103 0.9300 . ?
C103 C104 1.369(7) . ?
C104 H10A 0.9300 . ?
C104 C105 1.404(8) . ?
C105 H105 0.9300 . ?
C105 C106 1.393(6) . ?
C106 H10B 0.9300 . ?
C106 C107 1.391(6) . ?
C107 C108 1.475(6) . ?
C108 C17A 1.463(14) . ?
C109 C110 1.517(5) . ?
C109 C127 1.591(6) . ?
C110 C111 1.389(4) . ?
C110 C115 1.396(4) . ?
C111 H111 0.9300 . ?
C111 C112 1.383(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.387(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.395(5) . ?
C114 H114 0.9300 . ?
C114 C115 1.383(5) . ?
C115 C116 1.476(4) . ?
C117 C118 1.515(4) . ?
C117 C217 1.578(3) . ?
C118 C119 1.395(4) . ?
C118 C123 1.393(4) . ?
C119 H119 0.9300 . ?
C119 C120 1.385(4) . ?
C120 H120 0.9300 . ?
C120 C121 1.396(4) . ?
C121 H121 0.9300 . ?
C121 C122 1.392(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.388(4) . ?
C123 C124 1.474(4) . ?
C126 B101 1.569(4) . ?
C201 C202 1.515(4) . ?
C201 C225 1.512(6) . ?
C202 C203 1.387(4) . ?
C202 C207 1.382(4) . ?
C203 H203 0.9300 . ?
C203 C204 1.383(5) . ?
C204 H20A 0.9300 . ?
C204 C205 1.386(5) . ?
C205 H205 0.9300 . ?
C205 C206 1.379(5) . ?
C206 H20B 0.9300 . ?
C206 C207 1.393(4) . ?
C207 C208 1.469(4) . ?
C209 C210 1.524(4) . ?
C209 C227 1.534(5) . ?
C210 C211 1.384(4) . ?
C210 C215 1.390(4) . ?
C211 H211 0.9300 . ?
C211 C212 1.385(5) . ?
C212 H212 0.9300 . ?
C212 C213 1.389(5) . ?
C213 H213 0.9300 . ?
C213 C214 1.392(5) . ?
C214 H214 0.9300 . ?
C214 C215 1.381(4) . ?
C215 C216 1.478(4) . ?
C217 C218 1.523(4) . ?
C218 C219 1.391(4) . ?
C218 C223 1.385(4) . ?
C219 H219 0.9300 . ?
C219 C220 1.386(4) . ?
C220 H220 0.9300 . ?
C220 C221 1.401(5) . ?
C221 H221 0.9300 . ?
C221 C222 1.387(5) . ?
C222 H222 0.9300 . ?
C222 C223 1.382(4) . ?
C223 C224 1.471(4) . ?
C226 B201 1.579(4) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C301 C302 1.503(6) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C303 C304 1.473(8) . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C305 H30J 0.9700 . ?
C305 C306 1.508(8) . ?
C306 H30K 0.9700 . ?
C306 H30L 0.9700 . ?
C307 H30M 0.9700 . ?
C307 H30N 0.9700 . ?
C307 C308 1.511(5) . ?
C308 H30O 0.9700 . ?
C308 H30P 0.9700 . ?
C309 H30Q 0.9700 . ?
C309 H30R 0.9700 . ?
C309 C310 1.477(5) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C311 C312 1.497(7) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C313 C314 1.511(5) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C315 C316 1.491(5) . ?
C316 H31M 0.9700 . ?
C316 H31N 0.9700 . ?
C317 H31O 0.9700 . ?
C317 H31P 0.9700 . ?
C317 C318 1.500(6) . ?
C318 H31Q 0.9700 . ?
C318 H31R 0.9700 . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C401 C402 1.519(6) . ?
C402 H40C 0.9700 . ?
C402 H40D 0.9700 . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C403 C404 1.495(6) . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?
C405 H40I 0.9700 . ?
C405 H40J 0.9700 . ?
C405 C406 1.511(7) . ?
C406 H40K 0.9700 . ?
C406 H40L 0.9700 . ?
C407 H40M 0.9700 . ?
C407 H40N 0.9700 . ?
C407 C408 1.484(6) . ?
C408 H40O 0.9700 . ?
C408 H40P 0.9700 . ?
C409 H40Q 0.9700 . ?
C409 H40R 0.9700 . ?
C409 C410 1.465(7) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C411 C412 1.498(6) . ?
C412 H41E 0.9700 . ?
C412 H41F 0.9700 . ?
C413 H41G 0.9700 . ?
C413 H41H 0.9700 . ?
C413 C414 1.509(5) . ?
C414 H41I 0.9700 . ?
C414 H41J 0.9700 . ?
C415 H41K 0.9700 . ?
C415 H41L 0.9700 . ?
C415 C416 1.460(6) . ?
C416 H41M 0.9700 . ?
C416 H41N 0.9700 . ?
C417 H41O 0.9700 . ?
C417 H41P 0.9700 . ?
C417 C418 1.490(7) . ?
C418 H41Q 0.9700 . ?
C418 H41R 0.9700 . ?
C17A C16A 1.383(15) . ?
C17A C12A 1.392(16) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.373(14) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.404(16) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.369(16) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.398(16) . ?
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
K301 O301 C302 C301 -47.5(4) . . . . ?
K301 O301 C303 C304 59.1(4) . . . . ?
K301 O302 C304 C303 38.9(4) . . . . ?
K301 O302 C305 C306 -60.5(4) . . . . ?
K301 O303 C308 C307 -48.6(4) . . . . ?
K301 O303 C309 C310 43.6(3) . . . . ?
K301 O304 C310 C309 54.3(3) . . . . ?
K301 O304 C311 C312 -57.6(4) . . . . ?
K301 O305 C314 C313 -60.4(3) . . . . ?
K301 O305 C315 C316 44.7(4) . . . . ?
K301 O306 C316 C315 51.6(3) . . . . ?
K301 O306 C317 C318 -44.7(5) . . . . ?
K301 N301 C301 C302 -47.6(3) . . . . ?
K301 N301 C307 C308 -43.0(4) . . . . ?
K301 N301 C313 C314 -36.8(4) . . . . ?
K301 N302 C306 C305 -33.3(4) . . . . ?
K301 N302 C312 C311 -41.5(6) . . . . ?
K301 N302 C318 C317 -47.8(4) . . . . ?
K401 O401 C408 C407 -46.1(4) . . . . ?
K401 O401 C409 C410 51.3(4) . . . . ?
K401 O402 C410 C409 43.7(4) . . . . ?
K401 O402 C411 C412 -48.9(4) . . . . ?
K401 O403 C414 C413 -40.8(4) . . . . ?
K401 O403 C415 C416 51.2(4) . . . . ?
K401 O404 C416 C415 44.4(4) . . . . ?
K401 O404 C417 C418 -57.8(4) . . . . ?
K401 O405 C402 C401 -51.9(4) . . . . ?
K401 O405 C403 C404 29.7(3) . . . . ?
K401 O406 C404 C403 64.2(3) . . . . ?
K401 O406 C405 C406 -42.6(4) . . . . ?
K401 N401 C401 C402 -40.9(4) . . . . ?
K401 N401 C407 C408 -44.4(4) . . . . ?
K401 N401 C413 C414 -50.3(4) . . . . ?
K401 N402 C406 C405 -50.0(4) . . . . ?
K401 N402 C412 C411 -44.9(5) . . . . ?
K401 N402 C418 C417 -38.0(4) . . . . ?
Cl51 C51 C52 Cl52 -2.1(5) . . . . ?
Cl51 C51 C52 C53 178.4(3) . . . . ?
Cl51 C51 C56 C55 -178.6(3) . . . . ?
Cl52 C52 C53 C54 -177.6(3) . . . . ?
Cl61 C61 C62 Cl62 1.8(4) . . . . ?
Cl61 C61 C62 C63 -179.3(3) . . . . ?
Cl61 C61 C66 C65 -179.6(3) . . . . ?
Cl62 C62 C63 C64 179.0(3) . . . . ?
O301 C303 C304 O302 -67.5(5) . . . . ?
O302 C305 C306 N302 63.1(5) . . . . ?
O303 C309 C310 O304 -65.3(3) . . . . ?
O304 C311 C312 N302 70.0(6) . . . . ?
O305 C315 C316 O306 -64.7(4) . . . . ?
O306 C317 C318 N302 63.2(5) . . . . ?
O401 C409 C410 O402 -62.7(5) . . . . ?
O402 C411 C412 N402 65.4(5) . . . . ?
O403 C415 C416 O404 -63.4(4) . . . . ?
O404 C417 C418 N402 65.9(5) . . . . ?
O405 C403 C404 O406 -65.2(4) . . . . ?
O406 C405 C406 N402 65.7(5) . . . . ?
N101 C101 C102 C103 -178(2) . . . . ?
N101 C101 C102 C107 5.3(16) . . . . ?
N101 C101 C12A C17A 2(5) . . . . ?
N101 C101 C12A C13A -177(6) . . . . ?
N101 C108 C17A C16A 172(2) . . . . ?
N101 C108 C17A C12A -16(4) . . . . ?
N102 C108 C17A C16A -5(3) . . . . ?
N102 C108 C17A C12A 167(3) . . . . ?
N102 C109 C110 C111 54.0(5) . . . . ?
N102 C109 C110 C115 -123.3(3) . . . . ?
N103 C109 C110 C111 -176.4(4) . . . . ?
N103 C109 C110 C115 6.3(4) . . . . ?
N104 C117 C118 C119 59.4(3) . . . . ?
N104 C117 C118 C123 -119.2(2) . . . . ?
N104 C117 C217 N204 60.5(3) . . . . ?
N104 C117 C217 N205 -63.8(3) . . . . ?
N104 C117 C217 C218 -177.2(2) . . . . ?
N105 C117 C118 C119 -179.7(3) . . . . ?
N105 C117 C118 C123 1.7(3) . . . . ?
N105 C117 C217 N204 -64.0(3) . . . . ?
N105 C117 C217 N205 171.6(2) . . . . ?
N105 C117 C217 C218 58.3(3) . . . . ?
N106 C101 C102 C103 55(3) . . . . ?
N106 C101 C102 C107 -122.5(11) . . . . ?
N106 C101 C12A C17A -128(4) . . . . ?
N106 C101 C12A C13A 53(8) . . . . ?
N108 C126 B101 N101 19.2(19) . . . . ?
N108 C126 B101 N103 136.7(18) . . . . ?
N108 C126 B101 N105 -99.2(18) . . . . ?
N201 C201 C202 C203 -176.9(3) . . . . ?
N201 C201 C202 C207 3.4(3) . . . . ?
N202 C209 C210 C211 63.5(4) . . . . ?
N202 C209 C210 C215 -118.2(3) . . . . ?
N203 C209 C210 C211 -170.7(3) . . . . ?
N203 C209 C210 C215 7.7(3) . . . . ?
N204 C217 C218 C219 60.2(3) . . . . ?
N204 C217 C218 C223 -116.7(2) . . . . ?
N205 C217 C218 C219 -179.3(3) . . . . ?
N205 C217 C218 C223 3.9(3) . . . . ?
N206 C201 C202 C203 60.6(4) . . . . ?
N206 C201 C202 C207 -119.1(3) . . . . ?
N301 C301 C302 O301 65.8(4) . . . . ?
N301 C307 C308 O303 61.8(4) . . . . ?
N301 C313 C314 O305 66.6(4) . . . . ?
N401 C401 C402 O405 61.0(4) . . . . ?
N401 C407 C408 O401 62.2(4) . . . . ?
N401 C413 C414 O403 63.4(5) . . . . ?
C51 C52 C53 C54 1.9(6) . . . . ?
C52 C51 C56 C55 2.4(6) . . . . ?
C52 C53 C54 C55 -0.9(7) . . . . ?
C53 C54 C55 C56 0.8(7) . . . . ?
C54 C55 C56 C51 -1.5(7) . . . . ?
C56 C51 C52 Cl52 176.9(3) . . . . ?
C56 C51 C52 C53 -2.6(6) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
C62 C61 C66 C65 1.0(6) . . . . ?
C62 C63 C64 C65 -1.4(6) . . . . ?
C63 C64 C65 C66 2.6(6) . . . . ?
C64 C65 C66 C61 -2.4(6) . . . . ?
C66 C61 C62 Cl62 -178.8(3) . . . . ?
C66 C61 C62 C63 0.1(5) . . . . ?
C101 N101 C108 N102 -164.1(3) . . . . ?
C101 N101 C108 C107 4.9(4) . . . . ?
C101 N101 C108 C17A 18.6(10) . . . . ?
C101 N101 B101 N103 145.5(3) . . . . ?
C101 N101 B101 N105 32.4(4) . . . . ?
C101 N101 B101 C126 -91.3(3) . . . . ?
C101 N106 C124 N105 5.3(4) . . . . ?
C101 N106 C124 C123 -168.7(3) . . . . ?
C101 C102 C103 C104 -177.1(17) . . . . ?
C101 C102 C107 C106 175.1(8) . . . . ?
C101 C102 C107 C108 -2.7(17) . . . . ?
C102 C103 C104 C105 2.4(18) . . . . ?
C102 C107 C108 N101 -1.2(11) . . . . ?
C102 C107 C108 N102 168.1(11) . . . . ?
C103 C102 C107 C106 -2(2) . . . . ?
C103 C102 C107 C108 179.8(15) . . . . ?
C103 C104 C105 C106 -2.0(11) . . . . ?
C104 C105 C106 C107 -0.7(8) . . . . ?
C105 C106 C107 C102 2.8(14) . . . . ?
C105 C106 C107 C108 -179.9(5) . . . . ?
C106 C107 C108 N101 -178.7(5) . . . . ?
C106 C107 C108 N102 -9.5(7) . . . . ?
C107 C102 C103 C104 0(3) . . . . ?
C108 N101 C101 N106 121.0(3) . . . . ?
C108 N101 C101 C102 -6.5(10) . . . . ?
C108 N101 C101 C125 -121.1(3) . . . . ?
C108 N101 C101 C12A -13(3) . . . . ?
C108 N101 B101 N103 -13.2(4) . . . . ?
C108 N101 B101 N105 -126.2(3) . . . . ?
C108 N101 B101 C126 110.0(3) . . . . ?
C108 N102 C109 N103 17.4(5) . . . . ?
C108 N102 C109 C110 139.0(3) . . . . ?
C108 N102 C109 C127 -98.9(3) . . . . ?
C108 C17A C16A C15A 166.5(18) . . . . ?
C108 C17A C12A C101 8(5) . . . . ?
C108 C17A C12A C13A -173(6) . . . . ?
C109 N102 C108 N101 2.7(4) . . . . ?
C109 N102 C108 C107 -164.3(4) . . . . ?
C109 N102 C108 C17A 179.4(11) . . . . ?
C109 N103 C116 N104 -162.7(3) . . . . ?
C109 N103 C116 C115 13.2(3) . . . . ?
C109 N103 B101 N101 32.6(4) . . . . ?
C109 N103 B101 N105 145.4(3) . . . . ?
C109 N103 B101 C126 -86.3(3) . . . . ?
C109 C110 C111 C112 -178.8(4) . . . . ?
C109 C110 C115 C114 178.0(3) . . . . ?
C109 C110 C115 C116 1.2(3) . . . . ?
C110 C111 C112 C113 2.0(6) . . . . ?
C110 C115 C116 N103 -8.6(3) . . . . ?
C110 C115 C116 N104 167.5(3) . . . . ?
C111 C110 C115 C114 0.3(5) . . . . ?
C111 C110 C115 C116 -176.5(3) . . . . ?
C111 C112 C113 C114 -0.8(7) . . . . ?
C112 C113 C114 C115 -0.7(6) . . . . ?
C113 C114 C115 C110 0.9(5) . . . . ?
C113 C114 C115 C116 177.0(3) . . . . ?
C114 C115 C116 N103 174.9(3) . . . . ?
C114 C115 C116 N104 -8.9(5) . . . . ?
C115 C110 C111 C112 -1.7(5) . . . . ?
C116 N103 C109 N102 115.1(3) . . . . ?
C116 N103 C109 C110 -12.1(3) . . . . ?
C116 N103 C109 C127 -131.6(3) . . . . ?
C116 N103 B101 N101 -117.3(3) . . . . ?
C116 N103 B101 N105 -4.5(3) . . . . ?
C116 N103 B101 C126 123.8(3) . . . . ?
C116 N104 C117 N105 25.1(3) . . . . ?
C116 N104 C117 C118 139.1(2) . . . . ?
C116 N104 C117 C217 -97.8(3) . . . . ?
C117 N104 C116 N103 -0.4(4) . . . . ?
C117 N104 C116 C115 -175.6(2) . . . . ?
C117 N105 C124 N106 -163.6(3) . . . . ?
C117 N105 C124 C123 11.1(3) . . . . ?
C117 N105 B101 N101 142.7(2) . . . . ?
C117 N105 B101 N103 30.4(3) . . . . ?
C117 N105 B101 C126 -97.9(3) . . . . ?
C117 C118 C119 C120 179.0(3) . . . . ?
C117 C118 C123 C122 -178.9(3) . . . . ?
C117 C118 C123 C124 4.6(3) . . . . ?
C117 C217 C218 C219 -60.4(4) . . . . ?
C117 C217 C218 C223 122.8(2) . . . . ?
C118 C117 C217 N204 -176.6(2) . . . . ?
C118 C117 C217 N205 59.1(3) . . . . ?
C118 C117 C217 C218 -54.3(3) . . . . ?
C118 C119 C120 C121 0.3(4) . . . . ?
C118 C123 C124 N105 -9.6(3) . . . . ?
C118 C123 C124 N106 165.5(3) . . . . ?
C119 C118 C123 C122 2.3(4) . . . . ?
C119 C118 C123 C124 -174.2(2) . . . . ?
C119 C120 C121 C122 2.3(5) . . . . ?
C120 C121 C122 C123 -2.5(5) . . . . ?
C121 C122 C123 C118 0.3(4) . . . . ?
C121 C122 C123 C124 175.9(3) . . . . ?
C122 C123 C124 N105 174.3(3) . . . . ?
C122 C123 C124 N106 -10.6(5) . . . . ?
C123 C118 C119 C120 -2.5(4) . . . . ?
C124 N105 C117 N104 111.5(2) . . . . ?
C124 N105 C117 C118 -8.1(3) . . . . ?
C124 N105 C117 C217 -126.8(2) . . . . ?
C124 N105 B101 N101 -8.6(3) . . . . ?
C124 N105 B101 N103 -121.0(3) . . . . ?
C124 N105 B101 C126 110.8(3) . . . . ?
C124 N106 C101 N101 18.7(4) . . . . ?
C124 N106 C101 C102 140.2(8) . . . . ?
C124 N106 C101 C125 -102.4(4) . . . . ?
C124 N106 C101 C12A 142(2) . . . . ?
C125 C101 C102 C103 -61(2) . . . . ?
C125 C101 C102 C107 121.9(13) . . . . ?
C125 C101 C12A C17A 116(4) . . . . ?
C125 C101 C12A C13A -63(7) . . . . ?
C127 C109 C110 C111 -61.4(5) . . . . ?
C127 C109 C110 C115 121.3(3) . . . . ?
C201 N201 C208 N202 -167.0(3) . . . . ?
C201 N201 C208 C207 8.9(3) . . . . ?
C201 N201 B201 N203 147.0(3) . . . . ?
C201 N201 B201 N205 33.2(4) . . . . ?
C201 N201 B201 C226 -90.8(3) . . . . ?
C201 N206 C224 N205 4.2(4) . . . . ?
C201 N206 C224 C223 -170.9(3) . . . . ?
C201 C202 C203 C204 179.5(3) . . . . ?
C201 C202 C207 C206 178.4(3) . . . . ?
C201 C202 C207 C208 1.6(3) . . . . ?
C202 C203 C204 C205 1.3(5) . . . . ?
C202 C207 C208 N201 -6.4(3) . . . . ?
C202 C207 C208 N202 169.6(3) . . . . ?
C203 C202 C207 C206 -1.3(5) . . . . ?
C203 C202 C207 C208 -178.1(3) . . . . ?
C203 C204 C205 C206 0.4(5) . . . . ?
C204 C205 C206 C207 -2.5(5) . . . . ?
C205 C206 C207 C202 2.9(4) . . . . ?
C205 C206 C207 C208 179.0(3) . . . . ?
C206 C207 C208 N201 177.2(3) . . . . ?
C206 C207 C208 N202 -6.8(5) . . . . ?
C207 C202 C203 C204 -0.9(5) . . . . ?
C208 N201 C201 N206 112.7(3) . . . . ?
C208 N201 C201 C202 -7.7(3) . . . . ?
C208 N201 C201 C225 -125.1(3) . . . . ?
C208 N201 B201 N203 -6.5(4) . . . . ?
C208 N201 B201 N205 -120.2(3) . . . . ?
C208 N201 B201 C226 115.8(3) . . . . ?
C208 N202 C209 N203 21.5(4) . . . . ?
C208 N202 C209 C210 139.7(3) . . . . ?
C208 N202 C209 C227 -101.7(3) . . . . ?
C209 N202 C208 N201 4.1(4) . . . . ?
C209 N202 C208 C207 -171.2(3) . . . . ?
C209 N203 C216 N204 -163.8(3) . . . . ?
C209 N203 C216 C215 14.5(3) . . . . ?
C209 N203 B201 N201 31.8(3) . . . . ?
C209 N203 B201 N205 145.7(3) . . . . ?
C209 N203 B201 C226 -86.9(3) . . . . ?
C209 C210 C211 C212 178.2(3) . . . . ?
C209 C210 C215 C214 -179.6(3) . . . . ?
C209 C210 C215 C216 0.4(3) . . . . ?
C210 C211 C212 C213 0.2(5) . . . . ?
C210 C215 C216 N203 -8.9(3) . . . . ?
C210 C215 C216 N204 169.4(3) . . . . ?
C211 C210 C215 C214 -1.1(5) . . . . ?
C211 C210 C215 C216 178.9(3) . . . . ?
C211 C212 C213 C214 0.6(6) . . . . ?
C212 C213 C214 C215 -1.6(5) . . . . ?
C213 C214 C215 C210 1.9(5) . . . . ?
C213 C214 C215 C216 -178.2(3) . . . . ?
C214 C215 C216 N203 171.1(3) . . . . ?
C214 C215 C216 N204 -10.6(5) . . . . ?
C215 C210 C211 C212 0.0(5) . . . . ?
C216 N203 C209 N202 110.7(3) . . . . ?
C216 N203 C209 C210 -13.8(3) . . . . ?
C216 N203 C209 C227 -128.7(3) . . . . ?
C216 N203 B201 N201 -117.9(3) . . . . ?
C216 N203 B201 N205 -3.9(3) . . . . ?
C216 N203 B201 C226 123.4(3) . . . . ?
C216 N204 C217 N205 24.0(3) . . . . ?
C216 N204 C217 C117 -99.3(3) . . . . ?
C216 N204 C217 C218 138.1(2) . . . . ?
C217 N204 C216 N203 1.0(4) . . . . ?
C217 N204 C216 C215 -177.0(2) . . . . ?
C217 N205 C224 N206 -164.7(3) . . . . ?
C217 N205 C224 C223 11.0(3) . . . . ?
C217 N205 B201 N201 143.0(2) . . . . ?
C217 N205 B201 N203 30.0(3) . . . . ?
C217 N205 B201 C226 -96.9(3) . . . . ?
C217 C117 C118 C119 -61.9(4) . . . . ?
C217 C117 C118 C123 119.5(2) . . . . ?
C217 C218 C219 C220 -177.7(3) . . . . ?
C217 C218 C223 C222 176.8(3) . . . . ?
C217 C218 C223 C224 2.3(3) . . . . ?
C218 C219 C220 C221 2.3(5) . . . . ?
C218 C223 C224 N205 -8.2(3) . . . . ?
C218 C223 C224 N206 167.8(3) . . . . ?
C219 C218 C223 C222 -0.3(4) . . . . ?
C219 C218 C223 C224 -174.9(2) . . . . ?
C219 C220 C221 C222 -1.9(6) . . . . ?
C220 C221 C222 C223 0.4(6) . . . . ?
C221 C222 C223 C218 0.7(5) . . . . ?
C221 C222 C223 C224 174.1(3) . . . . ?
C222 C223 C224 N205 177.8(3) . . . . ?
C222 C223 C224 N206 -6.2(5) . . . . ?
C223 C218 C219 C220 -1.2(4) . . . . ?
C224 N205 C217 N204 110.0(2) . . . . ?
C224 N205 C217 C117 -128.4(2) . . . . ?
C224 N205 C217 C218 -9.2(3) . . . . ?
C224 N205 B201 N201 -5.7(3) . . . . ?
C224 N205 B201 N203 -118.7(3) . . . . ?
C224 N205 B201 C226 114.3(3) . . . . ?
C224 N206 C201 N201 23.2(4) . . . . ?
C224 N206 C201 C202 138.8(3) . . . . ?
C224 N206 C201 C225 -100.1(3) . . . . ?
C225 C201 C202 C203 -59.5(4) . . . . ?
C225 C201 C202 C207 120.8(3) . . . . ?
C227 C209 C210 C211 -53.9(4) . . . . ?
C227 C209 C210 C215 124.5(3) . . . . ?
C301 N301 C307 C308 76.1(4) . . . . ?
C301 N301 C313 C314 -155.3(3) . . . . ?
C302 O301 C303 C304 -169.1(4) . . . . ?
C303 O301 C302 C301 -174.9(3) . . . . ?
C304 O302 C305 C306 165.2(4) . . . . ?
C305 O302 C304 C303 173.5(4) . . . . ?
C306 N302 C312 C311 -162.0(5) . . . . ?
C306 N302 C318 C317 73.4(4) . . . . ?
C307 N301 C301 C302 -167.9(3) . . . . ?
C307 N301 C313 C314 82.9(4) . . . . ?
C308 O303 C309 C310 -172.7(3) . . . . ?
C309 O303 C308 C307 168.3(3) . . . . ?
C310 O304 C311 C312 175.8(3) . . . . ?
C311 O304 C310 C309 -178.5(3) . . . . ?
C312 N302 C306 C305 85.2(5) . . . . ?
C312 N302 C318 C317 -164.5(4) . . . . ?
C313 N301 C301 C302 71.2(4) . . . . ?
C313 N301 C307 C308 -161.7(3) . . . . ?
C314 O305 C315 C316 177.5(3) . . . . ?
C315 O305 C314 C313 166.1(3) . . . . ?
C316 O306 C317 C318 177.4(4) . . . . ?
C317 O306 C316 C315 -167.0(3) . . . . ?
C318 N302 C306 C305 -152.7(4) . . . . ?
C318 N302 C312 C311 75.3(5) . . . . ?
C401 N401 C407 C408 -167.3(3) . . . . ?
C401 N401 C413 C414 70.2(4) . . . . ?
C402 O405 C403 C404 178.5(3) . . . . ?
C403 O405 C402 C401 159.7(3) . . . . ?
C404 O406 C405 C406 -164.0(3) . . . . ?
C405 O406 C404 C403 -169.3(3) . . . . ?
C406 N402 C412 C411 73.3(5) . . . . ?
C406 N402 C418 C417 -158.4(4) . . . . ?
C407 N401 C401 C402 81.5(4) . . . . ?
C407 N401 C413 C414 -170.1(4) . . . . ?
C408 O401 C409 C410 -173.7(3) . . . . ?
C409 O401 C408 C407 -179.7(3) . . . . ?
C410 O402 C411 C412 171.3(4) . . . . ?
C411 O402 C410 C409 -177.4(4) . . . . ?
C412 N402 C406 C405 -168.1(4) . . . . ?
C412 N402 C418 C417 80.0(4) . . . . ?
C413 N401 C401 C402 -158.1(3) . . . . ?
C413 N401 C407 C408 72.7(4) . . . . ?
C414 O403 C415 C416 -166.1(3) . . . . ?
C415 O403 C414 C413 178.7(3) . . . . ?
C416 O404 C417 C418 170.5(4) . . . . ?
C417 O404 C416 C415 175.6(4) . . . . ?
C418 N402 C406 C405 71.3(4) . . . . ?
C418 N402 C412 C411 -164.0(4) . . . . ?
B101 N101 C101 N106 -39.5(4) . . . . ?
B101 N101 C101 C102 -167.0(10) . . . . ?
B101 N101 C101 C125 78.4(4) . . . . ?
B101 N101 C101 C12A -174(3) . . . . ?
B101 N101 C108 N102 -3.9(5) . . . . ?
B101 N101 C108 C107 165.1(3) . . . . ?
B101 N101 C108 C17A 178.9(9) . . . . ?
B101 N103 C109 N102 -37.5(5) . . . . ?
B101 N103 C109 C110 -164.7(3) . . . . ?
B101 N103 C109 C127 75.8(3) . . . . ?
B101 N103 C116 N104 -10.6(4) . . . . ?
B101 N103 C116 C115 165.3(2) . . . . ?
B101 N105 C117 N104 -42.1(3) . . . . ?
B101 N105 C117 C118 -161.6(2) . . . . ?
B101 N105 C117 C217 79.7(3) . . . . ?
B101 N105 C124 N106 -9.9(4) . . . . ?
B101 N105 C124 C123 164.9(2) . . . . ?
B201 N201 C201 N206 -43.5(4) . . . . ?
B201 N201 C201 C202 -163.9(3) . . . . ?
B201 N201 C201 C225 78.8(4) . . . . ?
B201 N201 C208 N202 -11.7(5) . . . . ?
B201 N201 C208 C207 164.3(3) . . . . ?
B201 N203 C209 N202 -41.6(4) . . . . ?
B201 N203 C209 C210 -166.1(2) . . . . ?
B201 N203 C209 C227 79.0(3) . . . . ?
B201 N203 C216 N204 -11.8(4) . . . . ?
B201 N203 C216 C215 166.4(2) . . . . ?
B201 N205 C217 N204 -41.3(3) . . . . ?
B201 N205 C217 C117 80.3(3) . . . . ?
B201 N205 C217 C218 -160.6(2) . . . . ?
B201 N205 C224 N206 -13.2(4) . . . . ?
B201 N205 C224 C223 162.5(2) . . . . ?
C17A C16A C15A C14A 1(3) . . . . ?
C16A C17A C12A C101 -179(3) . . . . ?
C16A C17A C12A C13A 0(9) . . . . ?
C16A C15A C14A C13A 7(4) . . . . ?
C15A C14A C13A C12A -10(6) . . . . ?
C14A C13A C12A C101 -174(5) . . . . ?
C14A C13A C12A C17A 6(8) . . . . ?
C12A C17A C16A C15A -4(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.463 0.273 0.702 164.9 75.8 '1 C6H4Cl2'
2 0.537 0.727 0.298 164.9 75.8 '1 C6H4Cl2'
