#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:48:10 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346491.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_4346491
loop_
_publ_author_name
'Mäkelä, Toni'
'Kalenius, Elina'
'Rissanen, Kari'
_publ_section_title
;
 Cooperatively enhanced ion pair binding with a hybrid receptor.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9154
_journal_page_last               9165
_journal_paper_doi               10.1021/acs.inorgchem.5b01577
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C36 H48 K N8 O14, C30 H35.2 K N6 O12.6, C3 H7 N O, C O3'
_chemical_formula_sum            'C70 H90.2 K2 N15 O30.6'
_chemical_formula_weight         1709.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0744(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.28885(14)
_cell_length_b                   37.9226(7)
_cell_length_c                   21.1223(3)
_cell_measurement_reflns_used    10718
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.0920
_cell_volume                     8027.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.8209   37.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega -113.00  -24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.8209  -37.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   87.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.8209 -125.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  -94.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  169.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7406  125.0000  120.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0540233000
_diffrn_orient_matrix_UB_12      0.0373615000
_diffrn_orient_matrix_UB_13      -0.0068469000
_diffrn_orient_matrix_UB_21      -0.1387646000
_diffrn_orient_matrix_UB_22      0.0155341000
_diffrn_orient_matrix_UB_23      -0.0009919000
_diffrn_orient_matrix_UB_31      0.0380839000
_diffrn_orient_matrix_UB_32      0.0036371000
_diffrn_orient_matrix_UB_33      0.0745655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27060
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.750
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_recrystallization_method
'Crystallized from DMF/MeOH/H2O mixture with added KF'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         14054
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0490
_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)+(0.0641P)²+4.8818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11653
_reflns_number_total             14054
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01577_si_010.cif
_cod_data_source_block           R1-K2CO3
_cod_original_formula_sum        'C70 H90.20 K2 N15 O30.60'
_cod_database_code               4346491
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C38 H51 N9 O17 K2'
_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.
;
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C23A-C24A = C23C-C24C
 1.51 with sigma of 0.01
 O8C-C22C = O8A-C22A = O8A-C23A = O8C-C23C
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C24A)
4. Others
 Fixed Sof: K1A(0.6) K1B(0.4) O8A(0.5) O8C(0.5) O18(0.6) H18A(0.6) H18B(0.6)
 H21C(0.6) H21D(0.6) H21E(0.4) H21F(0.4) C22A(0.4) H22E(0.4) H22F(0.4)
 C22C(0.6) H22C(0.6) H22D(0.6) C23A(0.6) H23E(0.6) H23F(0.6) C23C(0.4)
 H23C(0.4) H23D(0.4) C24A(0.4) H24E(0.4) H24F(0.4) C24C(0.6) H24C(0.6) H24D(0.6)
5.a Rotating group:
 O18(H18A,H18B)
5.b Secondary CH2 refined with riding coordinates:
 C21B(H21A,H21B), C22B(H22A,H22B), C23B(H23A,H23B), C24B(H24A,H24B), C25B(H25A,
 H25B), C26B(H26A,H26B), C27B(H27A,H27B), C28B(H28A,H28B), C29B(H29A,H29B),
 C30B(H30A,H30B), C21A(H21C,H21D), C21A(H21E,H21F), C22A(H22E,H22F), C22C(H22C,
 H22D), C23A(H23E,H23F), C23C(H23C,H23D), C24A(H24E,H24F), C24C(H24C,H24D),
 C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,
 H29D), C30A(H30C,H30D)
5.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N2B(H2B), N3B(H3B), N4B(H4B), C3B(H3BA), C4B(H4BA), C6B(H6B),
 C7B(H7B), C10B(H10B), C11B(H11B), C13B(H13B), C14B(H14B), C17B(H17B),
 C20B(H20B), C32(H32), C35(H35), N2A(H2A), N4A(H4A), C3A(H3AA), C4A(H4AA),
 C6A(H6A), C7A(H7A), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C17A(H17A),
  C20A(H20A), C38(H38)
5.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K2 K 1.17933(5) 0.74052(2) 0.53028(2) 0.03202(13) Uani 1 1 d . . . .
O1B O 1.14386(19) 0.65979(5) 0.25305(8) 0.0397(4) Uani 1 1 d . . . .
O2B O 1.14573(17) 0.55915(4) 0.48032(8) 0.0356(4) Uani 1 1 d . . . .
O3B O 1.2630(3) 0.68073(7) -0.04702(11) 0.0706(7) Uani 1 1 d . . . .
O4B O 1.2144(2) 0.62849(6) -0.08591(9) 0.0571(6) Uani 1 1 d . . . .
O5B O 1.2881(2) 0.36637(6) 0.48318(12) 0.0564(6) Uani 1 1 d . . . .
O6B O 1.3241(2) 0.39085(6) 0.57843(11) 0.0564(6) Uani 1 1 d . . . .
O7B O 0.99106(16) 0.72094(4) 0.42106(7) 0.0281(3) Uani 1 1 d . . . .
O8B O 1.10878(19) 0.78979(5) 0.43303(8) 0.0376(4) Uani 1 1 d . . . .
O9B O 1.26004(18) 0.80661(5) 0.55892(9) 0.0406(4) Uani 1 1 d . . . .
O10B O 1.40485(17) 0.75148(5) 0.63263(9) 0.0416(4) Uani 1 1 d . . . .
O11B O 1.22158(17) 0.69462(5) 0.63433(8) 0.0351(4) Uani 1 1 d . . . .
O12B O 1.02077(16) 0.68009(4) 0.52319(7) 0.0285(3) Uani 1 1 d . . . .
O16 O 1.3109(2) 0.71112(6) 0.44984(11) 0.0502(5) Uani 1 1 d . . . .
O17 O 0.94684(18) 0.76104(5) 0.56466(9) 0.0396(4) Uani 1 1 d . . . .
N1B N 1.0002(2) 0.61954(5) 0.28070(9) 0.0298(4) Uani 1 1 d . . . .
H1B H 0.9516 0.6013 0.2678 0.036 Uiso 1 1 calc R . . .
N2B N 1.0680(2) 0.61288(5) 0.18581(9) 0.0306(4) Uani 1 1 d . . . .
H2B H 1.0308 0.5925 0.1850 0.037 Uiso 1 1 calc R . . .
N3B N 0.99991(19) 0.57519(5) 0.38606(9) 0.0283(4) Uani 1 1 d . . . .
H3B H 0.9482 0.5671 0.3513 0.034 Uiso 1 1 calc R . . .
N4B N 1.05591(19) 0.51736(5) 0.40350(9) 0.0287(4) Uani 1 1 d . . . .
H4B H 1.0043 0.5146 0.3657 0.034 Uiso 1 1 calc R . . .
N5B N 1.2258(2) 0.65013(7) -0.04238(11) 0.0443(6) Uani 1 1 d . . . .
N6B N 1.2832(2) 0.39173(7) 0.51868(13) 0.0442(6) Uani 1 1 d . . . .
N7 N 1.3456(2) 0.65282(7) 0.43886(14) 0.0506(6) Uani 1 1 d . . . .
N8 N 0.7380(2) 0.74096(6) 0.56125(11) 0.0401(5) Uani 1 1 d . . . .
C1B C 1.0763(2) 0.63303(6) 0.24084(11) 0.0295(5) Uani 1 1 d . . . .
C2B C 1.1149(2) 0.62257(6) 0.13115(11) 0.0293(5) Uani 1 1 d . . . .
C3B C 1.2079(2) 0.64963(7) 0.13126(12) 0.0330(5) Uani 1 1 d . . . .
H3BA H 1.2454 0.6614 0.1697 0.040 Uiso 1 1 calc R . . .
C4B C 1.2435(2) 0.65873(7) 0.07417(12) 0.0360(6) Uani 1 1 d . . . .
H4BA H 1.3029 0.6771 0.0735 0.043 Uiso 1 1 calc R . . .
C5B C 1.1898(3) 0.64014(7) 0.01791(12) 0.0343(5) Uani 1 1 d . . . .
C6B C 1.1031(3) 0.61223(7) 0.01739(12) 0.0356(6) Uani 1 1 d . . . .
H6B H 1.0714 0.5994 -0.0205 0.043 Uiso 1 1 calc R . . .
C7B C 1.0645(3) 0.60373(6) 0.07367(11) 0.0331(5) Uani 1 1 d . . . .
H7B H 1.0046 0.5854 0.0737 0.040 Uiso 1 1 calc R . . .
C8B C 1.0726(2) 0.55145(6) 0.42785(11) 0.0268(5) Uani 1 1 d . . . .
C9B C 1.1153(2) 0.48720(6) 0.43488(11) 0.0273(5) Uani 1 1 d . . . .
C10B C 1.1670(2) 0.48497(7) 0.50201(11) 0.0311(5) Uani 1 1 d . . . .
H10B H 1.1645 0.5045 0.5284 0.037 Uiso 1 1 calc R . . .
C11B C 1.2217(2) 0.45356(7) 0.52886(12) 0.0335(5) Uani 1 1 d . . . .
H11B H 1.2555 0.4518 0.5735 0.040 Uiso 1 1 calc R . . .
C12B C 1.2260(2) 0.42468(7) 0.48923(12) 0.0329(5) Uani 1 1 d . . . .
C13B C 1.1754(2) 0.42615(7) 0.42292(12) 0.0328(5) Uani 1 1 d . . . .
H13B H 1.1781 0.4065 0.3970 0.039 Uiso 1 1 calc R . . .
C14B C 1.1207(2) 0.45745(6) 0.39597(12) 0.0302(5) Uani 1 1 d . . . .
H14B H 1.0868 0.4589 0.3513 0.036 Uiso 1 1 calc R . . .
C15B C 0.9980(2) 0.63422(6) 0.34205(11) 0.0268(5) Uani 1 1 d . . . .
C16B C 1.0026(2) 0.61216(6) 0.39525(11) 0.0268(5) Uani 1 1 d . . . .
C17B C 1.0063(2) 0.62710(6) 0.45642(11) 0.0263(5) Uani 1 1 d . . . .
H17B H 1.0083 0.6125 0.4920 0.032 Uiso 1 1 calc R . . .
C18B C 1.0071(2) 0.66323(6) 0.46442(10) 0.0251(5) Uani 1 1 d . . . .
C19B C 0.9951(2) 0.68537(6) 0.40964(11) 0.0259(5) Uani 1 1 d . . . .
C20B C 0.9901(2) 0.67063(6) 0.34970(11) 0.0271(5) Uani 1 1 d . . . .
H20B H 0.9812 0.6852 0.3136 0.033 Uiso 1 1 calc R . . .
C21B C 0.9918(3) 0.74376(6) 0.36692(11) 0.0332(5) Uani 1 1 d . . . .
H21A H 0.9156 0.7387 0.3317 0.040 Uiso 1 1 calc R . . .
H21B H 1.0724 0.7400 0.3513 0.040 Uiso 1 1 calc R . . .
C22B C 0.9858(3) 0.78124(7) 0.38921(12) 0.0364(6) Uani 1 1 d . . . .
H22A H 0.9708 0.7970 0.3521 0.044 Uiso 1 1 calc R . . .
H22B H 0.9126 0.7840 0.4108 0.044 Uiso 1 1 calc R . . .
C23B C 1.1024(3) 0.82337(7) 0.46346(13) 0.0431(6) Uani 1 1 d . . . .
H23A H 1.0354 0.8228 0.4892 0.052 Uiso 1 1 calc R . . .
H23B H 1.0783 0.8416 0.4307 0.052 Uiso 1 1 calc R . . .
C24B C 1.2365(3) 0.83101(8) 0.50603(14) 0.0474(7) Uani 1 1 d . . . .
H24A H 1.3049 0.8286 0.4814 0.057 Uiso 1 1 calc R . . .
H24B H 1.2390 0.8550 0.5224 0.057 Uiso 1 1 calc R . . .
C25B C 1.3827(3) 0.81245(8) 0.60444(15) 0.0499(7) Uani 1 1 d . . . .
H25A H 1.3843 0.8361 0.6220 0.060 Uiso 1 1 calc R . . .
H25B H 1.4563 0.8102 0.5830 0.060 Uiso 1 1 calc R . . .
C26B C 1.3977(3) 0.78613(8) 0.65827(14) 0.0474(7) Uani 1 1 d . . . .
H26A H 1.4782 0.7911 0.6911 0.057 Uiso 1 1 calc R . . .
H26B H 1.3222 0.7877 0.6785 0.057 Uiso 1 1 calc R . . .
C27B C 1.4216(3) 0.72438(9) 0.68069(14) 0.0458(7) Uani 1 1 d . . . .
H27A H 1.4755 0.7334 0.7211 0.055 Uiso 1 1 calc R . . .
H27B H 1.4696 0.7049 0.6670 0.055 Uiso 1 1 calc R . . .
C28B C 1.2917(3) 0.71095(8) 0.69271(12) 0.0426(6) Uani 1 1 d . . . .
H28A H 1.3083 0.6940 0.7281 0.051 Uiso 1 1 calc R . . .
H28B H 1.2399 0.7303 0.7042 0.051 Uiso 1 1 calc R . . .
C29B C 1.0945(3) 0.68114(7) 0.63868(11) 0.0348(5) Uani 1 1 d . . . .
H29A H 1.0328 0.7004 0.6395 0.042 Uiso 1 1 calc R . . .
H29B H 1.1027 0.6675 0.6782 0.042 Uiso 1 1 calc R . . .
C30B C 1.0441(3) 0.65825(7) 0.58044(11) 0.0335(5) Uani 1 1 d . . . .
H30A H 1.1094 0.6402 0.5777 0.040 Uiso 1 1 calc R . . .
H30B H 0.9619 0.6467 0.5840 0.040 Uiso 1 1 calc R . . .
C32 C 1.3195(3) 0.68505(8) 0.41689(15) 0.0462(7) Uani 1 1 d . . . .
H32 H 1.3064 0.6884 0.3723 0.055 Uiso 1 1 calc R . . .
C33 C 1.3485(3) 0.62364(10) 0.3940(2) 0.0715(11) Uani 1 1 d . . . .
H33A H 1.3308 0.6324 0.3503 0.107 Uiso 1 1 calc GR . . .
H33B H 1.2817 0.6066 0.3979 0.107 Uiso 1 1 calc GR . . .
H33C H 1.4349 0.6127 0.4044 0.107 Uiso 1 1 calc GR . . .
C34 C 1.3674(3) 0.64487(10) 0.50747(19) 0.0646(9) Uani 1 1 d . . . .
H34A H 1.3503 0.6655 0.5305 0.097 Uiso 1 1 calc GR . . .
H34B H 1.4582 0.6375 0.5236 0.097 Uiso 1 1 calc GR . . .
H34C H 1.3083 0.6263 0.5138 0.097 Uiso 1 1 calc GR . . .
C35 C 0.8410(3) 0.74809(7) 0.53552(13) 0.0370(6) Uani 1 1 d . . . .
H35 H 0.8324 0.7428 0.4918 0.044 Uiso 1 1 calc R . . .
C36 C 0.7436(3) 0.74843(9) 0.62912(14) 0.0502(7) Uani 1 1 d . . . .
H36A H 0.7173 0.7278 0.6495 0.075 Uiso 1 1 calc GR . . .
H36B H 0.6842 0.7675 0.6323 0.075 Uiso 1 1 calc GR . . .
H36C H 0.8330 0.7549 0.6505 0.075 Uiso 1 1 calc GR . . .
C37 C 0.6157(4) 0.72584(13) 0.52277(19) 0.0802(13) Uani 1 1 d . . . .
H37A H 0.5424 0.7413 0.5236 0.120 Uiso 1 1 calc GR . . .
H37B H 0.6000 0.7034 0.5406 0.120 Uiso 1 1 calc GR . . .
H37C H 0.6241 0.7228 0.4787 0.120 Uiso 1 1 calc GR . . .
K1A K 0.50261(9) 0.52043(2) -0.23828(4) 0.03130(19) Uani 0.6 1 d . P A 1
K1B K 0.39398(11) 0.50078(3) -0.25740(5) 0.0222(2) Uani 0.4 1 d . P A 2
O1A O 0.97294(16) 0.46060(4) 0.03245(8) 0.0331(4) Uani 1 1 d . . . .
O2A O 0.54382(19) 0.60555(5) 0.06452(8) 0.0404(4) Uani 1 1 d . . . .
O3A O 1.4881(2) 0.35908(6) 0.19541(10) 0.0573(6) Uani 1 1 d . . . .
O4A O 1.4692(2) 0.37181(5) 0.29271(9) 0.0472(5) Uani 1 1 d . . . .
O5A O 0.5935(4) 0.72294(7) 0.35355(11) 0.0919(11) Uani 1 1 d . . . .
O6A O 0.5280(3) 0.74932(5) 0.26184(10) 0.0570(6) Uani 1 1 d . . . .
O7A O 0.58098(16) 0.47863(4) -0.13649(8) 0.0319(4) Uani 1 1 d . . . .
O8A O 0.5700(4) 0.44904(10) -0.26676(16) 0.0359(8) Uani 0.5 1 d D P A 2
O8C O 0.6703(5) 0.46566(10) -0.24451(16) 0.0462(11) Uani 0.5 1 d D P A 1
O9A O 0.5803(2) 0.50851(6) -0.35336(8) 0.0507(5) Uani 1 1 d . . . .
O10A O 0.34550(18) 0.54636(5) -0.36015(8) 0.0363(4) Uani 1 1 d . . . .
O11A O 0.29576(16) 0.56838(4) -0.23922(7) 0.0304(4) Uani 1 1 d . . . .
O12A O 0.42463(15) 0.53133(4) -0.12626(7) 0.0292(3) Uani 1 1 d . . . .
O18 O 0.3261(3) 0.47630(9) -0.31405(15) 0.0433(7) Uani 0.6 1 d . P A 1
H18A H 0.3633 0.4558 -0.3178 0.065 Uiso 0.6 1 d GR P A 1
H18B H 0.2569 0.4728 -0.2971 0.065 Uiso 0.6 1 d GR P A 1
N1A N 0.87052(19) 0.50588(5) 0.07508(10) 0.0278(4) Uani 1 1 d . . . .
N2A N 1.05487(18) 0.47967(5) 0.13696(9) 0.0275(4) Uani 1 1 d . . . .
H2A H 1.0505 0.4965 0.1637 0.033 Uiso 1 1 calc R . . .
N3A N 0.7003(2) 0.56137(5) 0.08816(10) 0.0287(4) Uani 1 1 d . . . .
N4A N 0.6769(2) 0.60010(5) 0.16735(9) 0.0297(4) Uani 1 1 d . . . .
H4A H 0.7316 0.5860 0.1920 0.036 Uiso 1 1 calc R . . .
N5A N 1.4392(2) 0.37640(6) 0.23350(10) 0.0388(5) Uani 1 1 d . . . .
N6A N 0.5691(3) 0.72305(6) 0.29420(11) 0.0444(6) Uani 1 1 d . . . .
C1A C 0.9654(2) 0.48064(6) 0.07683(11) 0.0251(5) Uani 1 1 d . . . .
C2A C 1.1507(2) 0.45380(6) 0.15743(11) 0.0246(4) Uani 1 1 d . . . .
C3A C 1.2059(2) 0.43296(6) 0.11583(11) 0.0293(5) Uani 1 1 d . . . .
H3AA H 1.1783 0.4359 0.0711 0.035 Uiso 1 1 calc R . . .
C4A C 1.3015(2) 0.40791(6) 0.14086(11) 0.0296(5) Uani 1 1 d . . . .
H4AA H 1.3384 0.3940 0.1131 0.035 Uiso 1 1 calc R . . .
C5A C 1.3418(2) 0.40363(6) 0.20732(11) 0.0305(5) Uani 1 1 d . . . .
C6A C 1.2891(3) 0.42415(7) 0.24965(12) 0.0417(6) Uani 1 1 d . . . .
H6A H 1.3167 0.4210 0.2943 0.050 Uiso 1 1 calc R . . .
C7A C 1.1953(3) 0.44932(7) 0.22459(12) 0.0351(6) Uani 1 1 d . . . .
H7A H 1.1610 0.4636 0.2527 0.042 Uiso 1 1 calc R . . .
C8A C 0.6326(2) 0.59019(6) 0.10269(11) 0.0273(5) Uani 1 1 d . . . .
C9A C 0.6411(2) 0.63066(6) 0.19625(11) 0.0277(5) Uani 1 1 d . . . .
C10A C 0.5893(2) 0.66073(7) 0.16108(11) 0.0306(5) Uani 1 1 d . . . .
H10A H 0.5714 0.6605 0.1159 0.037 Uiso 1 1 calc R . . .
C11A C 0.5646(2) 0.69077(7) 0.19327(12) 0.0326(5) Uani 1 1 d . . . .
H11A H 0.5308 0.7109 0.1700 0.039 Uiso 1 1 calc R . . .
C12A C 0.5908(2) 0.69072(7) 0.26062(12) 0.0330(5) Uani 1 1 d . . . .
C13A C 0.6390(3) 0.66116(7) 0.29654(12) 0.0347(5) Uani 1 1 d . . . .
H13A H 0.6548 0.6615 0.3417 0.042 Uiso 1 1 calc R . . .
C14A C 0.6634(2) 0.63113(7) 0.26431(11) 0.0311(5) Uani 1 1 d . . . .
H14A H 0.6949 0.6110 0.2879 0.037 Uiso 1 1 calc R . . .
C15A C 0.7573(2) 0.51271(6) 0.02454(11) 0.0261(5) Uani 1 1 d . . . .
C16A C 0.6723(2) 0.54072(6) 0.03097(11) 0.0252(5) Uani 1 1 d . . . .
C17A C 0.5596(2) 0.54714(6) -0.01908(11) 0.0270(5) Uani 1 1 d . . . .
H17A H 0.5028 0.5657 -0.0152 0.032 Uiso 1 1 calc R . . .
C18A C 0.5320(2) 0.52623(6) -0.07406(11) 0.0262(5) Uani 1 1 d . . . .
C19A C 0.6157(2) 0.49790(6) -0.07985(11) 0.0288(5) Uani 1 1 d . . . .
C20A C 0.7267(2) 0.49154(6) -0.03093(12) 0.0297(5) Uani 1 1 d . . . .
H20A H 0.7823 0.4727 -0.0349 0.036 Uiso 1 1 calc R . . .
C21A C 0.6671(3) 0.44968(6) -0.14346(12) 0.0350(6) Uani 1 1 d . . . .
H21C H 0.7593 0.4574 -0.1346 0.042 Uiso 0.6 1 calc R P B 1
H21D H 0.6592 0.4309 -0.1134 0.042 Uiso 0.6 1 calc R P B 1
H21E H 0.6757 0.4337 -0.1068 0.042 Uiso 0.4 1 calc R P C 2
H21F H 0.7552 0.4585 -0.1444 0.042 Uiso 0.4 1 calc R P C 2
C22A C 0.6058(19) 0.4296(5) -0.2084(7) 0.027(3) Uani 0.4 1 d D P A 2
H22E H 0.6694 0.4117 -0.2144 0.032 Uiso 0.4 1 calc R P A 2
H22F H 0.5266 0.4173 -0.2025 0.032 Uiso 0.4 1 calc R P A 2
C22C C 0.6263(13) 0.4376(3) -0.2084(6) 0.040(3) Uani 0.6 1 d D P A 1
H22C H 0.5303 0.4347 -0.2209 0.048 Uiso 0.6 1 calc R P A 1
H22D H 0.6692 0.4155 -0.2144 0.048 Uiso 0.6 1 calc R P A 1
C23A C 0.6542(7) 0.45484(18) -0.3056(3) 0.0504(15) Uani 0.6 1 d D P A 2
H23E H 0.6471 0.4333 -0.3309 0.061 Uiso 0.6 1 calc R P A 2
H23F H 0.7409 0.4536 -0.2758 0.061 Uiso 0.6 1 calc R P A 2
C23C C 0.7200(11) 0.4613(4) -0.2998(4) 0.080(4) Uani 0.4 1 d D P A 1
H23C H 0.7450 0.4369 -0.3031 0.096 Uiso 0.4 1 calc R P A 1
H23D H 0.7995 0.4756 -0.2960 0.096 Uiso 0.4 1 calc R P A 1
C24A C 0.6743(11) 0.4820(2) -0.3524(5) 0.0504(15) Uani 0.4 1 d D P A 2
H24E H 0.7637 0.4916 -0.3394 0.061 Uiso 0.4 1 calc R P A 2
H24F H 0.6634 0.4717 -0.3953 0.061 Uiso 0.4 1 calc R P A 2
C24C C 0.6199(5) 0.47159(13) -0.3605(2) 0.0319(11) Uani 0.6 1 d D P A 1
H24C H 0.6590 0.4693 -0.3981 0.038 Uiso 0.6 1 calc R P A 1
H24D H 0.5425 0.4563 -0.3668 0.038 Uiso 0.6 1 calc R P A 1
C25A C 0.5013(2) 0.51963(7) -0.41314(11) 0.0335(5) Uani 1 1 d . . . .
H25C H 0.4375 0.5013 -0.4308 0.040 Uiso 1 1 calc R . . .
H25D H 0.5575 0.5237 -0.4436 0.040 Uiso 1 1 calc R . . .
C26A C 0.4287(2) 0.55290(7) -0.40464(11) 0.0321(5) Uani 1 1 d . . . .
H26C H 0.4921 0.5714 -0.3879 0.039 Uiso 1 1 calc R . . .
H26D H 0.3747 0.5605 -0.4462 0.039 Uiso 1 1 calc R . . .
C27A C 0.2633(3) 0.57602(7) -0.35429(12) 0.0349(5) Uani 1 1 d . . . .
H27C H 0.1964 0.5793 -0.3943 0.042 Uiso 1 1 calc R . . .
H27D H 0.3172 0.5972 -0.3461 0.042 Uiso 1 1 calc R . . .
C28A C 0.1967(2) 0.56943(7) -0.29887(11) 0.0333(5) Uani 1 1 d . . . .
H28C H 0.1330 0.5881 -0.2971 0.040 Uiso 1 1 calc R . A .
H28D H 0.1488 0.5472 -0.3054 0.040 Uiso 1 1 calc R . A .
C29A C 0.2363(2) 0.56258(7) -0.18543(11) 0.0297(5) Uani 1 1 d . . . .
H29C H 0.1883 0.5404 -0.1909 0.036 Uiso 1 1 calc R . A .
H29D H 0.1733 0.5813 -0.1832 0.036 Uiso 1 1 calc R . A .
C30A C 0.3434(2) 0.56178(6) -0.12359(11) 0.0291(5) Uani 1 1 d . . . .
H30C H 0.3971 0.5830 -0.1198 0.035 Uiso 1 1 calc R . . .
H30D H 0.3035 0.5604 -0.0862 0.035 Uiso 1 1 calc R . . .
H3A H 0.756(3) 0.5546(8) 0.1172(15) 0.037(8) Uiso 1 1 d . . . .
H1A H 0.888(3) 0.5184(8) 0.1093(15) 0.040(8) Uiso 1 1 d . . . .
O19 O 0.9012(3) 0.63205(8) -0.30234(15) 0.0888(10) Uani 1 1 d . . . .
N9 N 0.8602(3) 0.66889(7) -0.22406(12) 0.0520(6) Uani 1 1 d . . . .
C38 C 0.8301(4) 0.65580(12) -0.28357(19) 0.0720(11) Uani 1 1 d . . . .
H38 H 0.7548 0.6641 -0.3128 0.086 Uiso 1 1 calc R . . .
C39 C 0.9748(4) 0.65892(14) -0.1791(2) 0.0875(13) Uani 1 1 d . . . .
H39A H 1.0124 0.6384 -0.1946 0.131 Uiso 1 1 calc GR . . .
H39B H 0.9527 0.6537 -0.1383 0.131 Uiso 1 1 calc GR . . .
H39C H 1.0384 0.6778 -0.1733 0.131 Uiso 1 1 calc GR . . .
C40 C 0.7759(4) 0.69633(11) -0.2044(2) 0.0787(12) Uani 1 1 d . . . .
H40A H 0.8263 0.7177 -0.1947 0.118 Uiso 1 1 calc GR . . .
H40B H 0.7470 0.6886 -0.1665 0.118 Uiso 1 1 calc GR . . .
H40C H 0.6994 0.7005 -0.2392 0.118 Uiso 1 1 calc GR . . .
O13 O 0.94106(18) 0.54641(5) 0.18413(9) 0.0393(4) Uani 1 1 d . . D 1
O14 O 0.8405(2) 0.55577(5) 0.26485(8) 0.0456(5) Uani 1 1 d . . D 1
O15 O 0.9718(2) 0.50844(5) 0.26656(9) 0.0494(5) Uani 1 1 d . . D 1
C31 C 0.9165(3) 0.53596(6) 0.23890(11) 0.0391(6) Uani 1 1 d . . D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O7B K2 O10B 168.81(5) . .
O7B K2 O11B 116.79(5) . .
O7B K2 O12B 56.21(5) . .
O7B K2 O17 79.03(5) . .
O7B K2 C19B 21.36(5) . .
O7B K2 C23B 81.42(6) . .
O7B K2 C29B 98.26(5) . .
O7B K2 C35 62.33(5) . .
O8B K2 O7B 62.70(5) . .
O8B K2 O10B 120.31(6) . .
O8B K2 O11B 172.20(6) . .
O8B K2 O12B 117.68(5) . .
O8B K2 O17 84.67(6) . .
O8B K2 C19B 81.63(5) . .
O8B K2 C23B 23.29(5) . .
O8B K2 C29B 150.77(6) . .
O8B K2 C35 82.66(6) . .
O9B K2 O7B 124.52(6) . .
O9B K2 O8B 63.06(6) . .
O9B K2 O10B 61.82(6) . .
O9B K2 O11B 115.29(6) . .
O9B K2 O12B 158.45(5) . .
O9B K2 O17 85.38(6) . .
O9B K2 C19B 144.65(6) . .
O9B K2 C23B 43.13(6) . .
O9B K2 C29B 125.00(6) . .
O9B K2 C35 100.12(6) . .
O10B K2 C19B 149.43(6) . .
O10B K2 C23B 104.55(7) . .
O10B K2 C29B 82.86(6) . .
O10B K2 C35 127.71(6) . .
O11B K2 O10B 61.87(6) . .
O11B K2 O12B 60.71(5) . .
O11B K2 O17 87.60(6) . .
O11B K2 C19B 99.47(5) . .
O11B K2 C23B 151.33(6) . .
O11B K2 C29B 23.18(6) . .
O11B K2 C35 90.29(6) . .
O12B K2 O10B 122.02(6) . .
O12B K2 C19B 42.18(5) . .
O12B K2 C23B 130.16(6) . .
O12B K2 C29B 43.20(5) . .
O12B K2 C35 59.97(6) . .
O16 K2 O7B 73.38(6) . .
O16 K2 O8B 83.89(6) . .
O16 K2 O9B 111.31(6) . .
O16 K2 O10B 95.88(6) . .
O16 K2 O11B 103.55(6) . .
O16 K2 O12B 89.85(6) . .
O16 K2 O17 152.39(6) . .
O16 K2 C19B 63.44(6) . .
O16 K2 C23B 102.92(7) . .
O16 K2 C29B 113.13(7) . .
O16 K2 C35 135.06(6) . .
O17 K2 O10B 111.58(6) . .
O17 K2 O12B 73.49(5) . .
O17 K2 C19B 90.06(5) . .
O17 K2 C23B 73.74(7) . .
O17 K2 C29B 69.30(6) . .
O17 K2 C35 17.81(6) . .
C19B K2 C35 72.26(6) . .
C23B K2 C19B 102.07(6) . .
C23B K2 C35 78.60(7) . .
C29B K2 C19B 85.23(6) . .
C29B K2 C23B 142.33(7) . .
C29B K2 C35 68.46(6) . .
C19B O7B K2 111.60(13) . .
C19B O7B C21B 116.53(17) . .
C21B O7B K2 112.01(13) . .
C22B O8B K2 112.07(14) . .
C22B O8B C23B 111.7(2) . .
C23B O8B K2 107.43(14) . .
C24B O9B K2 116.24(15) . .
C25B O9B K2 118.92(17) . .
C25B O9B C24B 113.3(2) . .
C26B O10B K2 108.77(15) . .
C27B O10B K2 112.64(15) . .
C27B O10B C26B 113.6(2) . .
C28B O11B K2 111.93(16) . .
C28B O11B C29B 113.15(19) . .
C29B O11B K2 107.20(13) . .
C18B O12B K2 111.63(12) . .
C18B O12B C30B 117.01(18) . .
C30B O12B K2 116.21(13) . .
C32 O16 K2 144.97(19) . .
C35 O17 K2 118.59(16) . .
C1B N1B C15B 123.0(2) . .
C1B N2B C2B 125.8(2) . .
C8B N3B C16B 125.17(19) . .
C8B N4B C9B 125.79(19) . .
O3B N5B C5B 117.4(2) . .
O4B N5B O3B 123.6(2) . .
O4B N5B C5B 119.0(3) . .
O5B N6B O6B 123.4(2) . .
O5B N6B C12B 118.6(2) . .
O6B N6B C12B 118.0(3) . .
C32 N7 C33 120.5(3) . .
C32 N7 C34 121.4(3) . .
C34 N7 C33 118.0(3) . .
C35 N8 C36 120.7(2) . .
C35 N8 C37 121.6(2) . .
C36 N8 C37 117.8(2) . .
O1B C1B N1B 123.8(2) . .
O1B C1B N2B 124.1(2) . .
N1B C1B N2B 112.1(2) . .
N2B C2B C3B 123.6(2) . .
N2B C2B C7B 116.9(2) . .
C3B C2B C7B 119.5(2) . .
C4B C3B C2B 119.8(2) . .
C3B C4B C5B 119.3(2) . .
C4B C5B N5B 119.2(2) . .
C6B C5B N5B 119.0(2) . .
C6B C5B C4B 121.9(2) . .
C7B C6B C5B 119.0(2) . .
C6B C7B C2B 120.4(2) . .
O2B C8B N3B 124.3(2) . .
O2B C8B N4B 123.8(2) . .
N3B C8B N4B 111.86(19) . .
N4B C9B C10B 123.9(2) . .
N4B C9B C14B 116.9(2) . .
C10B C9B C14B 119.2(2) . .
C11B C10B C9B 119.6(2) . .
C10B C11B C12B 119.9(2) . .
C11B C12B N6B 119.0(2) . .
C13B C12B N6B 119.4(2) . .
C13B C12B C11B 121.6(2) . .
C14B C13B C12B 118.6(2) . .
C13B C14B C9B 121.1(2) . .
C16B C15B N1B 119.8(2) . .
C16B C15B C20B 119.6(2) . .
C20B C15B N1B 120.6(2) . .
C15B C16B N3B 119.2(2) . .
C15B C16B C17B 119.3(2) . .
C17B C16B N3B 121.5(2) . .
C18B C17B C16B 120.8(2) . .
O12B C18B C17B 124.7(2) . .
O12B C18B C19B 115.8(2) . .
C17B C18B C19B 119.5(2) . .
O7B C19B K2 47.03(10) . .
O7B C19B C18B 116.17(19) . .
O7B C19B C20B 124.4(2) . .
C18B C19B K2 80.00(13) . .
C20B C19B K2 144.50(15) . .
C20B C19B C18B 119.4(2) . .
C19B C20B C15B 121.2(2) . .
O7B C21B C22B 108.21(19) . .
O8B C22B C21B 109.0(2) . .
O8B C23B K2 49.28(11) . .
O8B C23B C24B 108.2(2) . .
C24B C23B K2 80.55(16) . .
O9B C24B K2 42.53(11) . .
O9B C24B C23B 108.4(2) . .
C23B C24B K2 74.82(15) . .
O9B C25B C26B 109.5(2) . .
O10B C26B C25B 109.3(2) . .
O10B C27B C28B 113.3(2) . .
O11B C28B C27B 107.3(2) . .
O11B C29B K2 49.61(11) . .
O11B C29B C30B 107.8(2) . .
C30B C29B K2 85.76(14) . .
O12B C30B C29B 108.5(2) . .
O16 C32 N7 125.9(3) . .
O17 C35 K2 43.61(12) . .
O17 C35 N8 125.3(2) . .
N8 C35 K2 152.3(2) . .
O7A K1A O8C 60.15(8) . .
O7A K1A O9A 121.43(6) . .
O7A K1A O10A 159.30(6) . .
O7A K1A O11A 119.14(6) . .
O7A K1A O12A 58.35(5) . .
O7A K1A O18 98.64(8) . .
O7A K1A C5A 108.54(6) . 3_765
O7A K1A C6A 112.73(7) . 3_765
O7A K1A C7A 91.69(6) . 3_765
O7A K1A C19A 22.27(5) . .
O7A K1A C22C 42.4(2) . .
O8C K1A O9A 61.32(8) . .
O8C K1A O10A 116.76(8) . .
O8C K1A O11A 170.26(11) . .
O8C K1A C5A 113.12(11) . 3_765
O8C K1A C6A 93.31(11) . 3_765
O8C K1A C7A 70.81(11) . 3_765
O8C K1A C19A 77.05(8) . .
O8C K1A C22C 24.2(2) . .
O9A K1A O10A 59.06(5) . .
O9A K1A O11A 118.12(6) . .
O9A K1A C5A 95.38(7) . 3_765
O9A K1A C6A 72.25(7) . 3_765
O9A K1A C7A 71.12(7) . 3_765
O9A K1A C19A 136.35(6) . .
O9A K1A C22C 80.9(2) . .
O10A K1A C5A 91.62(6) . 3_765
O10A K1A C6A 87.52(6) . 3_765
O10A K1A C7A 106.82(6) . 3_765
O10A K1A C19A 164.45(6) . .
O10A K1A C22C 126.3(2) . .
O11A K1A O10A 60.00(5) . .
O11A K1A C5A 76.54(6) . 3_765
O11A K1A C6A 95.65(7) . 3_765
O11A K1A C7A 118.69(6) . 3_765
O11A K1A C19A 105.15(6) . .
O11A K1A C22C 148.9(2) . .
O12A K1A O8C 118.49(8) . .
O12A K1A O9A 179.25(7) . .
O12A K1A O10A 120.85(6) . .
O12A K1A O11A 61.93(5) . .
O12A K1A O18 108.67(8) . .
O12A K1A C5A 85.37(6) . 3_765
O12A K1A C6A 108.50(7) . 3_765
O12A K1A C7A 109.55(6) . 3_765
O12A K1A C19A 43.71(5) . .
O12A K1A C22C 98.7(2) . .
O18 K1A O8C 81.24(12) . .
O18 K1A O9A 70.60(9) . .
O18 K1A O10A 61.20(8) . .
O18 K1A O11A 89.43(8) . .
O18 K1A C5A 152.79(8) . 3_765
O18 K1A C6A 140.18(9) . 3_765
O18 K1A C7A 140.07(9) . 3_765
O18 K1A C19A 117.47(8) . .
O18 K1A C22C 73.2(2) . .
C5A K1A C19A 88.94(6) 3_765 .
C5A K1A C22C 128.9(2) 3_765 .
C6A K1A C5A 24.89(7) 3_765 3_765
C6A K1A C7A 24.87(7) 3_765 3_765
C6A K1A C19A 99.25(6) 3_765 .
C6A K1A C22C 114.3(2) 3_765 .
C7A K1A C5A 42.57(6) 3_765 3_765
C7A K1A C19A 83.91(6) 3_765 .
C7A K1A C22C 89.9(2) 3_765 .
C22C K1A C19A 63.4(2) . .
O7A K1B O9A 102.37(6) . .
O7A K1B O12A 52.37(5) . .
O7A K1B C22A 43.9(3) . .
O7A K1B C23A 73.77(12) . .
O7A K1B C28A 134.16(6) . .
O7A K1B C29A 95.33(6) . .
O8A K1B O7A 62.67(8) . .
O8A K1B O9A 59.90(8) . .
O8A K1B O10A 113.93(9) . .
O8A K1B O11A 159.56(10) . .
O8A K1B O12A 114.93(9) . .
O8A K1B C22A 22.2(3) . .
O8A K1B C23A 19.64(11) . .
O8A K1B C28A 159.23(9) . .
O8A K1B C29A 158.00(9) . .
O9A K1B C22A 80.2(3) . .
O9A K1B C23A 40.34(10) . .
O9A K1B C28A 100.73(6) . .
O9A K1B C29A 130.92(7) . .
O10A K1B O7A 146.53(7) . .
O10A K1B O9A 56.61(5) . .
O10A K1B O11A 61.64(5) . .
O10A K1B O12A 117.30(6) . .
O10A K1B C22A 135.9(3) . .
O10A K1B C23A 95.59(11) . .
O10A K1B C28A 45.41(6) . .
O10A K1B C29A 84.21(6) . .
O11A K1B O7A 108.98(6) . .
O11A K1B O9A 107.28(6) . .
O11A K1B O12A 58.66(5) . .
O11A K1B C22A 152.5(3) . .
O11A K1B C23A 143.90(11) . .
O11A K1B C28A 25.56(5) . .
O11A K1B C29A 24.24(5) . .
O12A K1B O9A 128.69(6) . .
O12A K1B C22A 95.7(3) . .
O12A K1B C23A 122.46(13) . .
O12A K1B C28A 82.41(6) . .
O12A K1B C29A 43.14(5) . .
C22A K1B C23A 40.3(3) . .
C28A K1B C22A 178.1(3) . .
C28A K1B C23A 140.78(11) . .
C28A K1B C29A 41.10(6) . .
C29A K1B C22A 137.1(3) . .
C29A K1B C23A 159.85(13) . .
C19A O7A K1A 111.05(13) . .
C19A O7A K1B 126.20(13) . .
C19A O7A C21A 116.65(17) . .
C21A O7A K1A 117.09(14) . .
C21A O7A K1B 115.13(13) . .
C22A O8A K1B 111.2(10) . .
C23A O8A K1B 117.5(4) . .
C23A O8A C22A 122.9(9) . .
C22C O8C K1A 105.0(7) . .
C23C O8C K1A 119.3(5) . .
C23C O8C C22C 125.4(10) . .
C24A O9A K1B 116.8(3) . .
C24A O9A C25A 119.3(4) . .
C24C O9A K1A 112.8(2) . .
C25A O9A K1A 121.28(15) . .
C25A O9A K1B 107.41(15) . .
C25A O9A C24C 108.1(2) . .
C26A O10A K1A 110.37(13) . .
C26A O10A K1B 127.14(14) . .
C26A O10A C27A 112.01(19) . .
C27A O10A K1A 114.46(13) . .
C27A O10A K1B 115.76(13) . .
C28A O11A K1A 114.45(13) . .
C28A O11A K1B 96.40(13) . .
C29A O11A K1A 110.94(13) . .
C29A O11A K1B 101.56(13) . .
C29A O11A C28A 110.96(17) . .
C18A O12A K1A 109.55(12) . .
C18A O12A K1B 126.02(13) . .
C18A O12A C30A 116.59(17) . .
C30A O12A K1A 116.72(13) . .
C30A O12A K1B 114.41(12) . .
C1A N1A C15A 127.7(2) . .
C2A N2A C1A 125.44(19) . .
C8A N3A C16A 128.2(2) . .
C8A N4A C9A 126.40(19) . .
O3A N5A O4A 122.9(2) . .
O3A N5A C5A 118.5(2) . .
O4A N5A C5A 118.6(2) . .
O5A N6A O6A 122.6(2) . .
O5A N6A C12A 118.5(2) . .
O6A N6A C12A 118.9(2) . .
O1A C1A N1A 125.8(2) . .
O1A C1A N2A 122.7(2) . .
N1A C1A N2A 111.46(19) . .
N2A C2A C3A 124.5(2) . .
N2A C2A C7A 116.6(2) . .
C3A C2A C7A 118.9(2) . .
C4A C3A C2A 120.3(2) . .
C5A C4A C3A 119.6(2) . .
N5A C5A K1A 106.44(14) . 3_765
C4A C5A K1A 96.90(15) . 3_765
C4A C5A N5A 119.4(2) . .
C4A C5A C6A 121.3(2) . .
C6A C5A K1A 67.88(16) . 3_765
C6A C5A N5A 119.3(2) . .
C5A C6A K1A 87.23(17) . 3_765
C7A C6A K1A 86.33(18) . 3_765
C7A C6A C5A 119.0(2) . .
C2A C7A K1A 97.73(16) . 3_765
C6A C7A K1A 68.80(17) . 3_765
C6A C7A C2A 121.0(2) . .
O2A C8A N3A 125.2(2) . .
O2A C8A N4A 123.3(2) . .
N3A C8A N4A 111.50(19) . .
N4A C9A C10A 123.4(2) . .
N4A C9A C14A 117.4(2) . .
C10A C9A C14A 119.2(2) . .
C11A C10A C9A 120.1(2) . .
C10A C11A C12A 119.3(2) . .
C11A C12A N6A 118.8(2) . .
C13A C12A N6A 119.4(2) . .
C13A C12A C11A 121.8(2) . .
C14A C13A C12A 118.8(2) . .
C13A C14A C9A 120.7(2) . .
C16A C15A N1A 119.4(2) . .
C20A C15A N1A 121.3(2) . .
C20A C15A C16A 119.3(2) . .
C15A C16A N3A 119.4(2) . .
C17A C16A N3A 121.5(2) . .
C17A C16A C15A 119.1(2) . .
C18A C17A C16A 120.8(2) . .
O12A C18A K1A 47.99(10) . .
O12A C18A C19A 115.6(2) . .
C17A C18A K1A 147.53(16) . .
C17A C18A O12A 124.3(2) . .
C17A C18A C19A 120.0(2) . .
C19A C18A K1A 77.11(13) . .
O7A C19A K1A 46.68(10) . .
O7A C19A C18A 116.1(2) . .
C18A C19A K1A 79.19(13) . .
C20A C19A K1A 145.61(17) . .
C20A C19A O7A 124.5(2) . .
C20A C19A C18A 119.4(2) . .
C19A C20A C15A 121.4(2) . .
O7A C21A C22A 108.9(8) . .
C22C C21A O7A 106.9(6) . .
O8A C22A K1B 46.5(7) . .
O8A C22A C21A 118.8(13) . .
C21A C22A K1B 89.1(9) . .
O8C C22C K1A 50.8(5) . .
C21A C22C K1A 84.1(7) . .
C21A C22C O8C 102.4(8) . .
O8A C23A K1B 42.9(3) . .
O8A C23A C24A 137.2(7) . .
C24A C23A K1B 94.5(5) . .
O8C C23C C24C 112.1(7) . .
O9A C24A C23A 108.2(6) . .
O9A C24C C23C 108.1(7) . .
O9A C25A C26A 110.39(19) . .
O10A C26A C25A 108.8(2) . .
O10A C27A C28A 108.6(2) . .
O11A C28A K1B 58.04(11) . .
O11A C28A C27A 109.3(2) . .
C27A C28A K1B 88.65(14) . .
O11A C29A K1B 54.20(11) . .
O11A C29A C30A 109.44(18) . .
C30A C29A K1B 92.54(13) . .
O12A C30A C29A 107.50(18) . .
C38 N9 C39 121.9(4) . .
C38 N9 C40 120.5(3) . .
C39 N9 C40 117.5(3) . .
O19 C38 N9 122.2(4) . .
O14 C31 O13 117.3(2) . .
O15 C31 O13 120.3(2) . .
O15 C31 O14 122.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K2 O7B 2.7576(16) .
K2 O8B 2.7500(19) .
K2 O9B 2.6666(18) .
K2 O10B 2.8216(19) .
K2 O11B 2.7598(18) .
K2 O12B 2.7975(17) .
K2 O16 2.646(2) .
K2 O17 2.7641(18) .
K2 C19B 3.504(2) .
K2 C23B 3.462(3) .
K2 C29B 3.461(3) .
K2 C35 3.519(3) .
O1B C1B 1.224(3) .
O2B C8B 1.226(3) .
O3B N5B 1.233(3) .
O4B N5B 1.218(3) .
O5B N6B 1.228(3) .
O6B N6B 1.237(3) .
O7B C19B 1.373(3) .
O7B C21B 1.435(3) .
O8B C22B 1.426(3) .
O8B C23B 1.435(3) .
O9B C24B 1.428(4) .
O9B C25B 1.420(3) .
O10B C26B 1.430(3) .
O10B C27B 1.427(4) .
O11B C28B 1.422(3) .
O11B C29B 1.426(3) .
O12B C18B 1.375(3) .
O12B C30B 1.440(3) .
O16 C32 1.224(3) .
O17 C35 1.226(3) .
N1B C1B 1.372(3) .
N1B C15B 1.415(3) .
N2B C1B 1.377(3) .
N2B C2B 1.397(3) .
N3B C8B 1.360(3) .
N3B C16B 1.415(3) .
N4B C8B 1.388(3) .
N4B C9B 1.392(3) .
N5B C5B 1.455(3) .
N6B C12B 1.459(3) .
N7 C32 1.313(4) .
N7 C33 1.461(4) .
N7 C34 1.447(5) .
N8 C35 1.324(3) .
N8 C36 1.450(4) .
N8 C37 1.452(4) .
C2B C3B 1.402(4) .
C2B C7B 1.403(3) .
C3B C4B 1.381(4) .
C4B C5B 1.385(4) .
C5B C6B 1.382(4) .
C6B C7B 1.374(4) .
C9B C10B 1.400(3) .
C9B C14B 1.404(3) .
C10B C11B 1.383(4) .
C11B C12B 1.385(4) .
C12B C13B 1.381(4) .
C13B C14B 1.380(3) .
C15B C16B 1.393(3) .
C15B C20B 1.395(3) .
C16B C17B 1.403(3) .
C17B C18B 1.380(3) .
C18B C19B 1.412(3) .
C19B C20B 1.374(3) .
C21B C22B 1.503(3) .
C23B C24B 1.495(4) .
C25B C26B 1.495(5) .
C27B C28B 1.504(4) .
C29B C30B 1.499(3) .
K1A O7A 2.6460(18) .
K1A O8C 2.722(3) .
K1A O9A 2.762(2) .
K1A O10A 2.8851(19) .
K1A O11A 2.7961(18) .
K1A O12A 2.6967(18) .
K1A O18 2.710(3) .
K1A C5A 3.288(2) 3_765
K1A C6A 3.049(3) 3_765
K1A C7A 3.264(3) 3_765
K1A C19A 3.394(2) .
K1A C22C 3.394(14) .
K1B O7A 2.9508(19) .
K1B O8A 2.708(4) .
K1B O9A 3.102(2) .
K1B O10A 2.731(2) .
K1B O11A 2.814(2) .
K1B O12A 2.9529(19) .
K1B C22A 3.478(19) .
K1B C23A 3.531(6) .
K1B C28A 3.296(3) .
K1B C29A 3.399(2) .
O1A C1A 1.223(3) .
O2A C8A 1.221(3) .
O3A N5A 1.230(3) .
O4A N5A 1.231(3) .
O5A N6A 1.222(3) .
O6A N6A 1.228(3) .
O7A C19A 1.378(3) .
O7A C21A 1.439(3) .
O8A C22A 1.412(9) .
O8A C23A 1.338(5) .
O8C C22C 1.440(7) .
O8C C23C 1.387(9) .
O9A C24A 1.392(9) .
O9A C24C 1.476(5) .
O9A C25A 1.403(3) .
O10A C26A 1.428(3) .
O10A C27A 1.430(3) .
O11A C28A 1.431(3) .
O11A C29A 1.424(3) .
O12A C18A 1.387(3) .
O12A C30A 1.434(3) .
N1A C1A 1.362(3) .
N1A C15A 1.414(3) .
N2A C1A 1.390(3) .
N2A C2A 1.389(3) .
N3A C8A 1.368(3) .
N3A C16A 1.413(3) .
N4A C8A 1.390(3) .
N4A C9A 1.397(3) .
N5A C5A 1.458(3) .
N6A C12A 1.459(3) .
C2A C3A 1.395(3) .
C2A C7A 1.399(3) .
C3A C4A 1.384(3) .
C4A C5A 1.380(3) .
C5A K1A 3.288(2) 3_765
C5A C6A 1.385(4) .
C6A K1A 3.049(3) 3_765
C6A C7A 1.376(4) .
C7A K1A 3.264(3) 3_765
C9A C10A 1.399(3) .
C9A C14A 1.404(3) .
C10A C11A 1.379(3) .
C11A C12A 1.387(3) .
C12A C13A 1.381(4) .
C13A C14A 1.378(3) .
C15A C16A 1.402(3) .
C15A C20A 1.396(3) .
C16A C17A 1.402(3) .
C17A C18A 1.381(3) .
C18A C19A 1.399(3) .
C19A C20A 1.377(3) .
C21A C22A 1.57(2) .
C21A C22C 1.416(14) .
C23A C24A 1.474(7) .
C23C C24C 1.503(8) .
C25A C26A 1.498(4) .
C27A C28A 1.505(4) .
C29A C30A 1.507(3) .
O19 C38 1.278(5) .
N9 C38 1.321(5) .
N9 C39 1.388(5) .
N9 C40 1.473(5) .
O13 C31 1.301(3) .
O14 C31 1.292(3) .
O15 C31 1.266(3) .
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_4
K2 O7B C19B C18B 43.8(2) . .
K2 O7B C19B C20B -135.28(19) . .
K2 O7B C21B C22B -50.3(2) . .
K2 O8B C22B C21B -50.8(2) . .
K2 O8B C23B C24B 59.3(2) . .
K2 O9B C24B C23B 39.6(3) . .
K2 O9B C25B C26B -38.8(3) . .
K2 O10B C26B C25B -54.7(2) . .
K2 O10B C27B C28B -36.6(3) . .
K2 O11B C28B C27B -57.7(3) . .
K2 O11B C29B C30B 67.9(2) . .
K2 O12B C18B C17B 141.38(18) . .
K2 O12B C18B C19B -37.7(2) . .
K2 O12B C30B C29B 28.5(2) . .
K2 O16 C32 N7 -61.6(5) . .
K2 O17 C35 N8 146.1(2) . .
K2 C19B C20B C15B 115.9(3) . .
K2 C23B C24B O9B -26.52(18) . .
K2 C29B C30B O12B -20.33(17) . .
O3B N5B C5B C4B -24.4(4) . .
O3B N5B C5B C6B 155.8(3) . .
O4B N5B C5B C4B 157.6(3) . .
O4B N5B C5B C6B -22.2(4) . .
O5B N6B C12B C11B -179.2(2) . .
O5B N6B C12B C13B 2.1(3) . .
O6B N6B C12B C11B 0.9(3) . .
O6B N6B C12B C13B -177.9(2) . .
O7B C19B C20B C15B 178.4(2) . .
O7B C21B C22B O8B 69.3(3) . .
O8B C23B C24B K2 -41.35(16) . .
O8B C23B C24B O9B -67.9(3) . .
O9B C25B C26B O10B 63.5(3) . .
O10B C27B C28B O11B 64.6(3) . .
O11B C29B C30B O12B -65.4(3) . .
O12B C18B C19B K2 27.47(16) . .
O12B C18B C19B O7B -3.5(3) . .
O12B C18B C19B C20B 175.65(19) . .
N1B C15B C16B N3B -4.4(3) . .
N1B C15B C16B C17B 177.2(2) . .
N1B C15B C20B C19B -176.5(2) . .
N2B C2B C3B C4B -176.6(2) . .
N2B C2B C7B C6B 178.4(2) . .
N3B C16B C17B C18B -179.1(2) . .
N4B C9B C10B C11B 178.6(2) . .
N4B C9B C14B C13B -178.7(2) . .
N5B C5B C6B C7B -177.2(2) . .
N6B C12B C13B C14B 179.5(2) . .
C1B N1B C15B C16B -136.6(2) . .
C1B N1B C15B C20B 44.0(3) . .
C1B N2B C2B C3B 17.9(4) . .
C1B N2B C2B C7B -162.1(2) . .
C2B N2B C1B O1B -11.7(4) . .
C2B N2B C1B N1B 168.6(2) . .
C2B C3B C4B C5B -2.0(4) . .
C3B C2B C7B C6B -1.6(4) . .
C3B C4B C5B N5B 179.0(2) . .
C3B C4B C5B C6B -1.2(4) . .
C4B C5B C6B C7B 3.0(4) . .
C5B C6B C7B C2B -1.5(4) . .
C7B C2B C3B C4B 3.4(4) . .
C8B N3B C16B C15B 140.8(2) . .
C8B N3B C16B C17B -40.8(3) . .
C8B N4B C9B C10B 20.3(4) . .
C8B N4B C9B C14B -160.7(2) . .
C9B N4B C8B O2B 1.8(4) . .
C9B N4B C8B N3B -179.2(2) . .
C9B C10B C11B C12B 0.5(4) . .
C10B C9B C14B C13B 0.3(4) . .
C10B C11B C12B N6B -179.5(2) . .
C10B C11B C12B C13B -0.7(4) . .
C11B C12B C13B C14B 0.7(4) . .
C12B C13B C14B C9B -0.5(4) . .
C14B C9B C10B C11B -0.3(3) . .
C15B N1B C1B O1B -3.6(4) . .
C15B N1B C1B N2B 176.1(2) . .
C15B C16B C17B C18B -0.8(3) . .
C16B N3B C8B O2B 3.2(4) . .
C16B N3B C8B N4B -175.8(2) . .
C16B C15B C20B C19B 4.2(3) . .
C16B C17B C18B O12B -174.8(2) . .
C16B C17B C18B C19B 4.2(3) . .
C17B C18B C19B K2 -151.7(2) . .
C17B C18B C19B O7B 177.37(19) . .
C17B C18B C19B C20B -3.5(3) . .
C18B O12B C30B C29B 163.95(19) . .
C18B C19B C20B C15B -0.7(3) . .
C19B O7B C21B C22B 179.5(2) . .
C20B C15B C16B N3B 175.0(2) . .
C20B C15B C16B C17B -3.4(3) . .
C21B O7B C19B K2 130.4(2) . .
C21B O7B C19B C18B 174.2(2) . .
C21B O7B C19B C20B -4.9(3) . .
C22B O8B C23B K2 123.3(2) . .
C22B O8B C23B C24B -177.4(2) . .
C23B O8B C22B C21B -171.4(2) . .
C24B O9B C25B C26B 179.2(2) . .
C25B O9B C24B K2 143.1(3) . .
C25B O9B C24B C23B -177.3(2) . .
C26B O10B C27B C28B 87.6(3) . .
C27B O10B C26B C25B 179.0(2) . .
C28B O11B C29B K2 123.9(2) . .
C28B O11B C29B C30B -168.2(2) . .
C29B O11B C28B C27B -179.0(2) . .
C30B O12B C18B C17B 4.0(3) . .
C30B O12B C18B C19B -175.08(19) . .
C33 N7 C32 O16 177.8(3) . .
C34 N7 C32 O16 0.1(4) . .
C36 N8 C35 K2 56.1(5) . .
C36 N8 C35 O17 0.1(5) . .
C37 N8 C35 K2 -124.5(4) . .
C37 N8 C35 O17 179.5(3) . .
K1A O7A C19A C18A 41.6(2) . .
K1A O7A C19A C20A -136.7(2) . .
K1A O7A C21A C22A -48.8(6) . .
K1A O7A C21A C22C -35.3(4) . .
K1A O8C C22C C21A -71.7(8) . .
K1A O8C C23C C24C -35.2(13) . .
K1A O9A C24A C23A 31.4(10) . .
K1A O9A C24C C23C -51.1(6) . .
K1A O9A C25A C26A 32.5(3) . .
K1A O10A C26A C25A 56.8(2) . .
K1A O10A C27A C28A -44.0(2) . .
K1A O11A C28A K1B 21.48(6) . .
K1A O11A C28A C27A -54.2(2) . .
K1A O11A C29A K1B -26.85(5) . .
K1A O11A C29A C30A 51.8(2) . .
K1A O12A C18A C17A 139.45(19) . .
K1A O12A C18A C19A -40.1(2) . .
K1A O12A C30A C29A 46.3(2) . .
K1A C5A C6A C7A 84.3(3) 3_765 .
K1A C6A C7A C2A 86.3(2) 3_765 .
K1A C18A C19A O7A -29.45(17) . .
K1A C18A C19A C20A 149.0(2) . .
K1A C19A C20A C15A 116.4(3) . .
K1B O7A C19A K1A -25.30(7) . .
K1B O7A C19A C18A 16.3(3) . .
K1B O7A C19A C20A -162.02(18) . .
K1B O7A C21A C22A -19.0(6) . .
K1B O7A C21A C22C -5.5(4) . .
K1B O8A C22A C21A -56.9(15) . .
K1B O8A C23A C24A -6.6(13) . .
K1B O9A C24A C23A 3.1(10) . .
K1B O9A C24C C23C -75.1(6) . .
K1B O9A C25A C26A 55.9(2) . .
K1B O10A C26A C25A 32.2(3) . .
K1B O10A C27A C28A -13.9(2) . .
K1B O11A C28A C27A -75.65(19) . .
K1B O11A C29A C30A 78.67(18) . .
K1B O12A C18A K1A 23.94(7) . .
K1B O12A C18A C17A 163.39(17) . .
K1B O12A C18A C19A -16.1(3) . .
K1B O12A C30A C29A 16.8(2) . .
K1B C23A C24A O9A -2.4(8) . .
K1B C29A C30A O12A -13.21(17) . .
O3A N5A C5A K1A -104.4(2) . 3_765
O3A N5A C5A C4A 3.6(4) . .
O3A N5A C5A C6A -177.9(3) . .
O4A N5A C5A K1A 75.4(2) . 3_765
O4A N5A C5A C4A -176.5(2) . .
O4A N5A C5A C6A 1.9(4) . .
O5A N6A C12A C11A -179.3(3) . .
O5A N6A C12A C13A -0.5(4) . .
O6A N6A C12A C11A 0.2(4) . .
O6A N6A C12A C13A 179.0(3) . .
O7A C19A C20A C15A 178.5(2) . .
O7A C21A C22A K1B 14.5(4) . .
O7A C21A C22A O8A 52.0(15) . .
O7A C21A C22C K1A 23.8(3) . .
O7A C21A C22C O8C 71.4(9) . .
O8A C23A C24A O9A 2.1(16) . .
O8C C23C C24C O9A 57.1(12) . .
O9A C25A C26A O10A -59.8(3) . .
O10A C27A C28A K1B 10.34(18) . .
O10A C27A C28A O11A 65.6(3) . .
O11A C29A C30A O12A -66.0(2) . .
O12A C18A C19A K1A 29.37(17) . .
O12A C18A C19A O7A -0.1(3) . .
O12A C18A C19A C20A 178.3(2) . .
N1A C15A C16A N3A -0.7(3) . .
N1A C15A C16A C17A -179.5(2) . .
N1A C15A C20A C19A 179.3(2) . .
N2A C2A C3A C4A 179.7(2) . .
N2A C2A C7A K1A -110.75(18) . 3_765
N2A C2A C7A C6A 179.4(2) . .
N3A C16A C17A C18A -178.6(2) . .
N4A C9A C10A C11A -175.6(2) . .
N4A C9A C14A C13A 175.6(2) . .
N5A C5A C6A K1A 97.0(2) . 3_765
N5A C5A C6A C7A -178.7(2) . .
N6A C12A C13A C14A -177.8(2) . .
C1A N1A C15A C16A -178.3(2) . .
C1A N1A C15A C20A 3.4(4) . .
C1A N2A C2A C3A 25.0(3) . .
C1A N2A C2A C7A -156.4(2) . .
C2A N2A C1A O1A -8.9(4) . .
C2A N2A C1A N1A 170.1(2) . .
C2A C3A C4A C5A 0.1(4) . .
C3A C2A C7A K1A 68.0(2) . 3_765
C3A C2A C7A C6A -1.9(4) . .
C3A C4A C5A K1A -68.8(2) . 3_765
C3A C4A C5A N5A 177.9(2) . .
C3A C4A C5A C6A -0.5(4) . .
C4A C5A C6A K1A -84.5(2) . 3_765
C4A C5A C6A C7A -0.3(4) . .
C5A C6A C7A K1A -84.8(3) . 3_765
C5A C6A C7A C2A 1.5(4) . .
C7A C2A C3A C4A 1.1(4) . .
C8A N3A C16A C15A 177.8(2) . .
C8A N3A C16A C17A -3.5(4) . .
C8A N4A C9A C10A -20.7(4) . .
C8A N4A C9A C14A 161.6(2) . .
C9A N4A C8A O2A -8.6(4) . .
C9A N4A C8A N3A 171.7(2) . .
C9A C10A C11A C12A -0.5(4) . .
C10A C9A C14A C13A -2.2(4) . .
C10A C11A C12A N6A 177.7(2) . .
C10A C11A C12A C13A -1.0(4) . .
C11A C12A C13A C14A 0.9(4) . .
C12A C13A C14A C9A 0.7(4) . .
C14A C9A C10A C11A 2.1(4) . .
C15A N1A C1A O1A 4.7(4) . .
C15A N1A C1A N2A -174.3(2) . .
C15A C16A C17A C18A 0.2(3) . .
C16A N3A C8A O2A -9.2(4) . .
C16A N3A C8A N4A 170.4(2) . .
C16A C15A C20A C19A 1.0(4) . .
C16A C17A C18A K1A -114.3(3) . .
C16A C17A C18A O12A -178.5(2) . .
C16A C17A C18A C19A 1.0(3) . .
C17A C18A C19A K1A -150.2(2) . .
C17A C18A C19A O7A -179.6(2) . .
C17A C18A C19A C20A -1.2(4) . .
C18A O12A C30A C29A 178.46(19) . .
C18A C19A C20A C15A 0.2(4) . .
C19A O7A C21A C22A 176.1(5) . .
C19A O7A C21A C22C -170.4(4) . .
C20A C15A C16A N3A 177.6(2) . .
C20A C15A C16A C17A -1.1(3) . .
C21A O7A C19A K1A 137.7(2) . .
C21A O7A C19A C18A 179.2(2) . .
C21A O7A C19A C20A 0.9(3) . .
C22A O8A C23A K1B -145.4(12) . .
C22A O8A C23A C24A -152.0(14) . .
C22A C21A C22C K1A 125(6) . .
C22A C21A C22C O8C 172(7) . .
C22C O8C C23C C24C 104.5(11) . .
C22C C21A C22A K1B -69(6) . .
C22C C21A C22A O8A -31(5) . .
C23A O8A C22A K1B 147.3(10) . .
C23A O8A C22A C21A 90.4(17) . .
C23C O8C C22C K1A -144.3(8) . .
C23C O8C C22C C21A 144.0(8) . .
C24A O9A C24C C23C 52.4(10) . .
C24A O9A C25A C26A -168.2(5) . .
C24C O9A C24A C23A -57.5(7) . .
C24C O9A C25A C26A 164.9(3) . .
C25A O9A C24A C23A -128.9(6) . .
C25A O9A C24C C23C 172.0(6) . .
C26A O10A C27A C28A -170.56(19) . .
C27A O10A C26A C25A -174.45(19) . .
C28A O11A C29A K1B 101.55(17) . .
C28A O11A C29A C30A -179.78(19) . .
C29A O11A C28A K1B -105.01(17) . .
C29A O11A C28A C27A 179.3(2) . .
C30A O12A C18A K1A -135.3(2) . .
C30A O12A C18A C17A 4.1(3) . .
C30A O12A C18A C19A -175.4(2) . .
C39 N9 C38 O19 3.3(6) . .
C40 N9 C38 O19 179.8(3) . .
