#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:47:36 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346489.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_4346489
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         'C120 H136 K4 N24 O52 S, C3 H7 N O, O4 S'
_chemical_formula_sum            'C123 H143 K4 N25 O57 S2'
_chemical_formula_weight         3104.14
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                106.011(3)
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                115.298(4)
_cell_formula_units_Z            2
_cell_length_a                   17.5359(5)
_cell_length_b                   19.7413(9)
_cell_length_c                   25.8071(7)
_cell_measurement_reflns_used    10078
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.8620
_cell_measurement_theta_min      3.5530
_cell_volume                     7656.3(6)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176   37.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  125.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6176  -57.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega -138.00  -89.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -94.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  5 omega  122.00  176.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979   30.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -30.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00  144.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -77.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   89.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -30.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   91.00  119.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979   30.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   91.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -30.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   55.00   89.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -30.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -94.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   98.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -45.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00  109.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979  -94.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   60.00  166.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      111.3979   15.0000 -180.0000 106
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0499741000
_diffrn_orient_matrix_UB_12      0.0771233000
_diffrn_orient_matrix_UB_13      0.0477708000
_diffrn_orient_matrix_UB_21      0.0192818000
_diffrn_orient_matrix_UB_22      -0.0464936000
_diffrn_orient_matrix_UB_23      0.0331763000
_diffrn_orient_matrix_UB_31      0.0827049000
_diffrn_orient_matrix_UB_32      0.0132875000
_diffrn_orient_matrix_UB_33      -0.0241534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46767
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.748
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             3240
_exptl_crystal_recrystallization_method
'Diffusion of diethyl ether into MeOH/DMF solution'
_exptl_crystal_size_max          0.2231
_exptl_crystal_size_mid          0.1469
_exptl_crystal_size_min          0.0463
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2061
_refine_ls_number_reflns         26575
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15962
_reflns_number_total             26575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01577_si_011.cif
_cod_data_source_block           R1-K2SO4
_cod_original_cell_volume        7656.3(5)
_cod_database_code               4346489
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C32 H34 N6 O16 K2 S1'
_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 97.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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
2. Restrained distances
 O6E-N6E = O5E-N6E
 1.25 with sigma of 0.02
 H21E-H20C
 2 with sigma of 0.01
 C27B-C28B = C28B-C27B = C25B-C26B = C25B-C26B = C23B-C24B = C24B-C23B
 1.52 with sigma of 0.01
 O10B-C27B = O10B-C27B = O10B-C26B = O10B-C26B = O9B-C25B = O9B-C25B = O9B-
 C24B = O9B-C24B = O8B-C23B = O8B-C23B
 1.42 with sigma of 0.02
 O11B-C29B = O11E-C29B = O11B-C28B = O11E-C28B = O10B-C27B = O10B-C27B = O10B-
 C26B = O10B-C26B = O9B-C25B = O9B-C25B
 1.42 with sigma of 0.01
3. Rigid bond restraints
 O5B, N6B, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6E, O5E, N6E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21C, C22F, O8C, C23F, C24C, O9F, C25F, C26C, O10C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21C, C22C, O8C, C23C, C24C, O9C, C25C, C26C, O10C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9B, C14B, C13B, C12B, C11B, C10B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14E, C9B, C13E, C12E, C11E, C10E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29B, O11E, C28B, C28E, O27E, C26E, C25E, O9E, C24E, C23E, O8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29B, O11B, C28B, C27B, O10B, C26B, C25B, O9B, C24B, C23B, O8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N6E \\sim N6B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
O5B \\sim O5E: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
O6B \\sim O6E: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
C23B \\sim C23E: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
C25F \\sim C25C: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
C13B \\sim C13E: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
C12B \\sim C12E: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.02
O11B \\sim O11E: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
O11E \\sim O11B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(C14B) = Uanis(C14E)
Uanis(C28E) = Uanis(C27B)
Uanis(C24B) = Uanis(C24E)
Uanis(O10B) = Uanis(O27E)
5. Others
 Fixed Sof: O5B(0.7) O5E(0.3) O6B(0.7) O6E(0.3) O9B(0.6) O9C(0.8) O9E(0.4)
 O9F(0.2) O10B(0.9) O11B(0.6) O11E(0.4) O27E(0.1) N6B(0.7) N6E(0.3) C10B(0.7)
 H10B(0.7) C10E(0.3) H10E(0.3) C11B(0.7) H11B(0.7) C11E(0.3) H11E(0.3)
 C12B(0.7) C12E(0.3) C13B(0.7) H13B(0.7) C13E(0.3) H13E(0.3) C14B(0.7)
 H14B(0.7) C14E(0.3) H14E(0.3) H21E(0.7) H21F(0.7) H21G(0.3) H21H(0.3)
 C22C(0.7) H22E(0.7) H22F(0.7) C22F(0.3) H22G(0.3) H22H(0.3) C23B(0.6)
 H23C(0.6) H23D(0.6) C23C(0.7) H23E(0.7) H23F(0.7) C23E(0.4) H23G(0.4)
 H23H(0.4) C23F(0.3) H23I(0.3) H23J(0.3) C24B(0.6) H24C(0.6) H24D(0.6)
 H24E(0.8) H24F(0.8) H24G(0.2) H24H(0.2) C24E(0.4) H24I(0.4) H24J(0.4)
 C25B(0.6) H25C(0.6) H25D(0.6) C25C(0.8) H25E(0.8) H25F(0.8) C25E(0.4)
 H25G(0.4) H25H(0.4) C25F(0.2) H25I(0.2) H25J(0.2) C26B(0.6) H26C(0.6)
 H26D(0.6) H26E(0.8) H26F(0.8) H26G(0.2) H26H(0.2) C26E(0.4) H26I(0.4)
 H26J(0.4) C27B(0.6) H27C(0.6) H27D(0.6) H28E(0.4) H28F(0.4) H28C(0.6)
 H28D(0.6) C28E(0.4) H28I(0.4) H28J(0.4) H29C(0.6) H29D(0.6) H29E(0.4) H29F(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C21C(H21E,H21F), C21C(H21G,H21H), C22A(H22A,
 H22B), C22B(H22C,H22D), C22C(H22E,H22F), C22F(H22G,H22H), C23A(H23A,H23B),
 C23B(H23C,H23D), C23C(H23E,H23F), C23E(H23G,H23H), C23F(H23I,H23J), C24A(H24A,
 H24B), C24B(H24C,H24D), C24C(H24E,H24F), C24C(H24G,H24H), C24E(H24I,H24J),
 C25A(H25A,H25B), C25B(H25C,H25D), C25C(H25E,H25F), C25E(H25G,H25H), C25F(H25I,
 H25J), C26A(H26A,H26B), C26B(H26C,H26D), C26C(H26E,H26F), C26C(H26G,H26H),
 C26E(H26I,H26J), C27A(H27A,H27B), C27B(H27C,H27D), C27C(H27E,H27F), C28A(H28A,
 H28B), C28B(H28E,H28F), C28B(H28C,H28D), C28C(H28G,H28H), C28E(H28I,H28J),
 C29A(H29A,H29B), C29B(H29C,H29D), C29B(H29E,H29F), C29C(H29G,H29H), C30A(H30A,
 H30B), C30B(H30C,H30D), C30C(H30E,H30F), C21D(H21I,H21J), C22D(H22I,H22J),
 C23D(H23K,H23L), C24D(H24K,H24L), C25D(H25K,H25L), C26D(H26K,H26L), C27D(H27G,
 H27H), C28D(H28K,H28L), C29D(H29I,H29J), C30D(H30G,H30H)
6.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N1C(H1C), N2A(H2A), N2B(H2B), N2C(H2C), N3A(H3A),
 N3B(H3B), N3C(H3C), N4A(H4A), N4B(H4B), N4C(H4C), C3B(H3BA), C3C(H3CA),
 C4A(H4AA), C4B(H4BA), C4C(H4CA), C6A(H6A), C6B(H6B), C6C(H6C), C7A(H7A),
 C7B(H7B), C7C(H7C), C10A(H10A), C10B(H10B), C10C(H10C), C10E(H10E), C11A(H11A),
  C11B(H11B), C11C(H11C), C11E(H11E), C13A(H13A), C13B(H13B), C13C(H13C),
 C13E(H13E), C14A(H14A), C14B(H14B), C14C(H14C), C14E(H14E), C17A(H17A),
 C17B(H17B), C17C(H17C), C20A(H20A), C20B(H20B), C20C(H20C), N1D(H1D), N2D(H2D),
  N3D(H3D), N4D(H4D), C3D(H3DA), C4D(H4DA), C6D(H6D), C7D(H7D), C10D(H10D),
 C11D(H11D), C13D(H13D), C14D(H14D), C17D(H17D), C20D(H20D), C31(H31)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1A K 0.83285(6) 0.32462(6) 0.54307(4) 0.0324(2) Uani 1 1 d . . . . .
K1B K 0.36508(9) -0.04801(8) -0.13431(5) 0.0520(3) Uani 1 1 d . . . . .
K1C K 0.30116(7) 0.28788(7) -0.04218(4) 0.0387(3) Uani 1 1 d . . . . .
O1A O 1.1082(2) 0.5807(2) 0.35390(14) 0.0396(9) Uani 1 1 d . . . . .
O1B O 0.5831(3) 0.1576(2) 0.15477(15) 0.0471(10) Uani 1 1 d . . . . .
O1C O 0.6689(2) 0.7206(3) 0.14481(14) 0.0444(9) Uani 1 1 d . . . . .
O2A O 1.0294(2) 0.6869(2) 0.40224(16) 0.0429(9) Uani 1 1 d . . . . .
O2B O 0.7346(2) 0.3657(2) -0.02213(16) 0.0433(9) Uani 1 1 d . . . . .
O2C O 0.7907(2) 0.6576(3) 0.10299(17) 0.0506(10) Uani 1 1 d . . . . .
O3A O 1.3603(3) 0.6945(4) 0.1464(2) 0.0806(18) Uani 1 1 d . . . . .
O3B O 0.5737(3) 0.1967(3) 0.42914(16) 0.0526(11) Uani 1 1 d . . . . .
O3C O 0.9836(5) 1.0975(4) 0.2602(4) 0.115(3) Uani 1 1 d . . . . .
O4A O 1.4004(3) 0.7939(3) 0.2201(2) 0.0652(13) Uani 1 1 d . . . . .
O4B O 0.7005(3) 0.2933(3) 0.45885(17) 0.0618(12) Uani 1 1 d . . . . .
O4C O 0.9592(5) 1.1084(4) 0.3436(4) 0.117(3) Uani 1 1 d . . . . .
O5A O 1.1069(5) 0.9986(5) 0.2688(4) 0.124(3) Uani 1 1 d . . . . .
O5B O 1.1504(6) 0.7440(6) 0.0454(5) 0.072(3) Uani 0.7 1 d . U P A 1
O5C O 1.2213(3) 0.9239(4) 0.1562(3) 0.093(2) Uani 1 1 d . . . . .
O5E O 1.1251(18) 0.7461(18) 0.0240(12) 0.078(7) Uani 0.3 1 d D U P B 2
O6A O 1.2197(4) 1.0027(5) 0.3065(5) 0.131(3) Uani 1 1 d . . . . .
O6B O 1.0546(7) 0.7288(8) -0.0171(6) 0.095(4) Uani 0.7 1 d . U P A 1
O6C O 1.2638(3) 0.8709(4) 0.2074(3) 0.0863(19) Uani 1 1 d . . . . .
O6E O 1.0357(18) 0.7052(18) -0.0508(9) 0.095(7) Uani 0.3 1 d D U P B 2
O7A O 0.9348(2) 0.3885(2) 0.47028(14) 0.0358(8) Uani 1 1 d . . . . .
O7B O 0.4270(2) 0.0363(2) -0.02491(15) 0.0437(9) Uani 1 1 d . . . . .
O7C O 0.4019(2) 0.4427(2) 0.02950(14) 0.0363(8) Uani 1 1 d . . . . .
O8A O 0.8546(2) 0.2215(2) 0.44809(15) 0.0445(9) Uani 1 1 d . . . . .
O8B O 0.2570(3) -0.0808(3) -0.0593(2) 0.0669(14) Uani 1 1 d D U . . .
O8C O 0.2316(3) 0.3547(3) 0.04395(18) 0.0568(11) Uani 1 1 d . U . . .
O9A O 0.7115(3) 0.1542(2) 0.49631(17) 0.0480(9) Uani 1 1 d . . . . .
O9B O 0.2106(9) -0.1559(10) -0.1762(5) 0.068(4) Uani 0.6 1 d D U P C 1
O9C O 0.1523(4) 0.1905(4) -0.0016(3) 0.0701(17) Uani 0.8 1 d . U P D 1
O9E O 0.1891(15) -0.1364(17) -0.1671(9) 0.080(7) Uani 0.4 1 d . U P C 2
O9F O 0.1214(14) 0.1947(14) -0.0452(10) 0.060(5) Uani 0.2 1 d . U P D 2
O10A O 0.6805(2) 0.2467(2) 0.59016(14) 0.0370(8) Uani 1 1 d . . . . .
O10B O 0.2729(4) -0.0447(4) -0.2305(2) 0.0558(14) Uani 0.9 1 d D U P C 1
O10C O 0.2150(3) 0.1166(2) -0.08715(17) 0.0485(9) Uani 1 1 d . U . . .
O11A O 0.7265(2) 0.3984(2) 0.57994(14) 0.0367(8) Uani 1 1 d . . . . .
O11B O 0.4532(4) 0.0423(4) -0.2003(3) 0.0431(15) Uani 0.6 1 d D U P C 1
O11C O 0.3948(2) 0.2012(2) -0.07191(14) 0.0426(9) Uani 1 1 d . . . . .
O11E O 0.4479(6) -0.0019(8) -0.2071(4) 0.070(4) Uani 0.4 1 d D U P C 2
O12A O 0.8551(2) 0.4653(2) 0.51866(13) 0.0309(7) Uani 1 1 d . . . . .
O12B O 0.5241(2) 0.0793(2) -0.09632(15) 0.0437(9) Uani 1 1 d . . . . .
O12C O 0.4864(2) 0.3668(2) -0.01602(13) 0.0367(8) Uani 1 1 d . . . . .
O27E O 0.300(4) -0.049(4) -0.225(3) 0.0558(14) Uani 0.1 1 d . U P C 2
N1A N 0.9642(3) 0.5086(3) 0.32418(16) 0.0377(10) Uani 1 1 d . . . . .
H1A H 0.9251 0.4838 0.2957 0.045 Uiso 1 1 calc R . . . .
N1B N 0.6344(3) 0.2637(3) 0.12312(18) 0.0412(10) Uani 1 1 d . . . . .
H1B H 0.6595 0.3144 0.1327 0.049 Uiso 1 1 calc R . . . .
N1C N 0.6445(3) 0.6186(3) 0.17781(16) 0.0382(10) Uani 1 1 d . . . . .
H1C H 0.6446 0.6065 0.2074 0.046 Uiso 1 1 calc R . . . .
N2A N 1.0519(3) 0.5603(3) 0.26713(17) 0.0441(12) Uani 1 1 d . . . . .
H2A H 1.0055 0.5359 0.2436 0.053 Uiso 1 1 calc R . . . .
N2B N 0.6667(3) 0.2806(3) 0.21430(18) 0.0414(11) Uani 1 1 d . . . . .
H2B H 0.7024 0.3277 0.2157 0.050 Uiso 1 1 calc R . . . .
N2C N 0.7282(3) 0.7452(3) 0.23215(17) 0.0400(10) Uani 1 1 d . . . . .
H2C H 0.7254 0.7241 0.2575 0.048 Uiso 1 1 calc R . . . .
N3A N 0.8880(3) 0.5992(3) 0.38154(18) 0.0423(11) Uani 1 1 d . . . . .
H3A H 0.8375 0.5918 0.3707 0.051 Uiso 1 1 calc R . . . .
N3B N 0.7351(3) 0.3123(3) 0.04580(17) 0.0382(10) Uani 1 1 d . . . . .
H3B H 0.7651 0.3190 0.0754 0.046 Uiso 1 1 calc R . . . .
N3C N 0.7375(3) 0.5415(3) 0.12384(19) 0.0417(11) Uani 1 1 d . . . . .
H3C H 0.7500 0.5106 0.1361 0.050 Uiso 1 1 calc R . . . .
N4A N 0.9374(3) 0.7007(3) 0.34622(17) 0.0396(10) Uani 1 1 d . . . . .
H4A H 0.8850 0.6787 0.3304 0.047 Uiso 1 1 calc R . . . .
N4B N 0.8487(3) 0.4266(3) 0.04752(19) 0.0426(11) Uani 1 1 d . . . . .
H4B H 0.8687 0.4195 0.0753 0.051 Uiso 1 1 calc R . . . .
N4C N 0.8760(3) 0.6326(3) 0.1563(2) 0.0499(13) Uani 1 1 d . . . . .
H4C H 0.8739 0.6008 0.1739 0.060 Uiso 1 1 calc R . . . .
N5A N 1.3493(3) 0.7270(4) 0.1909(2) 0.0617(17) Uani 1 1 d . . . . .
N5B N 0.6403(3) 0.2464(3) 0.42202(18) 0.0437(11) Uani 1 1 d . . . . .
N5C N 0.9471(5) 1.0700(5) 0.2959(4) 0.095(3) Uani 1 1 d . . . . .
N6A N 1.1417(5) 0.9717(4) 0.2928(4) 0.090(2) Uani 1 1 d . . . . .
N6B N 1.0804(8) 0.7074(7) 0.0173(6) 0.062(3) Uani 0.7 1 d . U P A 1
N6C N 1.2071(4) 0.8742(4) 0.1802(3) 0.0720(18) Uani 1 1 d . . . . .
N6E N 1.0615(17) 0.6950(15) -0.0099(10) 0.061(6) Uani 0.3 1 d D U P B 2
C1A C 1.0457(3) 0.5534(3) 0.3178(2) 0.0359(11) Uani 1 1 d . . . . .
C1B C 0.6249(3) 0.2291(4) 0.1630(2) 0.0425(13) Uani 1 1 d . . . . .
C1C C 0.6802(3) 0.6956(3) 0.18110(19) 0.0378(12) Uani 1 1 d . . . . .
C2A C 1.1268(3) 0.6034(4) 0.2499(2) 0.0419(13) Uani 1 1 d . . . . .
C2B C 0.6586(3) 0.2660(3) 0.2640(2) 0.0408(13) Uani 1 1 d . . . . .
C2C C 0.7803(3) 0.8257(4) 0.2458(2) 0.0419(13) Uani 1 1 d . . . . .
C3A C 1.1942(3) 0.6714(4) 0.2847(2) 0.0407(12) Uani 1 1 d . . . . .
H3AA H 1.188(4) 0.684(4) 0.323(3) 0.049 Uiso 1 1 d R . . . .
C3B C 0.5904(3) 0.2025(3) 0.2719(2) 0.0428(13) Uani 1 1 d . . . . .
H3BA H 0.5487 0.1643 0.2424 0.051 Uiso 1 1 calc R . . . .
C3C C 0.8166(4) 0.8627(4) 0.2072(2) 0.0571(17) Uani 1 1 d . . . . .
H3CA H 0.8034 0.8334 0.1703 0.069 Uiso 1 1 calc R . . . .
C4A C 1.2667(3) 0.7123(4) 0.2653(2) 0.0426(13) Uani 1 1 d . . . . .
H4AA H 1.3121 0.7572 0.2889 0.051 Uiso 1 1 calc R . . . .
C4B C 0.5844(3) 0.1960(3) 0.3234(2) 0.0409(12) Uani 1 1 d . . . . .
H4BA H 0.5384 0.1538 0.3290 0.049 Uiso 1 1 calc R . . . .
C4C C 0.8712(4) 0.9418(5) 0.2237(3) 0.064(2) Uani 1 1 d . . . . .
H4CA H 0.8960 0.9661 0.1982 0.077 Uiso 1 1 calc R . . . .
C5A C 1.2715(3) 0.6861(5) 0.2104(3) 0.0520(16) Uani 1 1 d . . . . .
C5B C 0.6475(3) 0.2530(3) 0.3672(2) 0.0365(11) Uani 1 1 d . . . . .
C5C C 0.8897(4) 0.9856(4) 0.2786(3) 0.0640(19) Uani 1 1 d . . . . .
C6A C 1.2052(4) 0.6191(5) 0.1749(2) 0.0559(17) Uani 1 1 d . . . . .
H6A H 1.2095 0.6016 0.1382 0.067 Uiso 1 1 calc R . . . .
C6B C 0.7159(3) 0.3160(4) 0.3595(2) 0.0481(14) Uani 1 1 d . . . . .
H6B H 0.7578 0.3538 0.3890 0.058 Uiso 1 1 calc R . . . .
C6C C 0.8554(4) 0.9500(4) 0.3180(3) 0.0539(16) Uani 1 1 d . . . . .
H6C H 0.8692 0.9795 0.3549 0.065 Uiso 1 1 calc R . . . .
C7A C 1.1329(4) 0.5787(4) 0.1941(2) 0.0512(16) Uani 1 1 d . . . . .
H7A H 1.0874 0.5345 0.1701 0.061 Uiso 1 1 calc R . . . .
C7B C 0.7219(3) 0.3225(4) 0.3083(2) 0.0454(13) Uani 1 1 d . . . . .
H7B H 0.7682 0.3647 0.3029 0.054 Uiso 1 1 calc R . . . .
C7C C 0.8015(3) 0.8713(4) 0.3013(2) 0.0442(13) Uani 1 1 d . . . . .
H7C H 0.7782 0.8470 0.3272 0.053 Uiso 1 1 calc R . . . .
C8A C 0.9568(3) 0.6634(3) 0.3788(2) 0.0372(12) Uani 1 1 d . . . . .
C8B C 0.7697(3) 0.3684(3) 0.0197(2) 0.0358(11) Uani 1 1 d . . . . .
C8C C 0.7998(3) 0.6131(4) 0.1258(2) 0.0437(13) Uani 1 1 d . . . . .
C9A C 0.9920(3) 0.7698(4) 0.3358(2) 0.0407(12) Uani 1 1 d . . . . .
C9B C 0.9004(4) 0.4955(3) 0.0362(3) 0.0463(13) Uani 1 1 d . U . . .
C9C C 0.9550(3) 0.6953(4) 0.1628(2) 0.0437(13) Uani 1 1 d . . . . .
C10A C 1.0795(4) 0.8128(4) 0.3578(3) 0.0520(15) Uani 1 1 d . . . . .
H10A H 1.1046 0.7968 0.3811 0.062 Uiso 1 1 calc R . . . .
C10B C 0.8731(10) 0.5203(9) -0.0039(9) 0.067(4) Uani 0.7 1 d . U P A 1
H10B H 0.8196 0.4918 -0.0260 0.080 Uiso 0.7 1 calc R . P A 1
C10C C 0.9710(4) 0.7533(4) 0.1371(3) 0.0570(17) Uani 1 1 d . . . . .
H10C H 0.9261 0.7519 0.1160 0.068 Uiso 1 1 calc R . . . .
C10E C 0.8941(17) 0.506(2) -0.0118(15) 0.058(8) Uani 0.3 1 d . U P B 2
H10E H 0.8541 0.4619 -0.0390 0.070 Uiso 0.3 1 calc R . P B 2
C11A C 1.1278(4) 0.8802(4) 0.3435(3) 0.0644(19) Uani 1 1 d . . . . .
H11A H 1.1859 0.9098 0.3574 0.077 Uiso 1 1 calc R . . . .
C11B C 0.9373(9) 0.5946(9) -0.0067(7) 0.073(4) Uani 0.7 1 d . U P A 1
H11B H 0.9237 0.6170 -0.0306 0.088 Uiso 0.7 1 calc R . P A 1
C11C C 1.0537(4) 0.8127(5) 0.1430(3) 0.0611(18) Uani 1 1 d . . . . .
H11C H 1.0652 0.8511 0.1261 0.073 Uiso 1 1 calc R . . . .
C11E C 0.936(3) 0.5719(19) -0.0294(9) 0.091(13) Uani 0.3 1 d . U P B 2
H11E H 0.9163 0.5753 -0.0620 0.109 Uiso 0.3 1 calc R . P B 2
C12A C 1.0895(4) 0.9030(4) 0.3088(3) 0.0602(17) Uani 1 1 d . . . . .
C12B C 1.0167(9) 0.6334(7) 0.0239(6) 0.047(3) Uani 0.7 1 d . U P A 1
C12C C 1.1191(4) 0.8127(4) 0.1756(3) 0.0563(17) Uani 1 1 d . . . . .
C12E C 1.002(3) 0.626(3) 0.0026(15) 0.061(7) Uani 0.3 1 d . U P B 2
C13A C 1.0045(4) 0.8617(4) 0.2883(3) 0.0576(16) Uani 1 1 d . . . . .
H13A H 0.9793 0.8784 0.2656 0.069 Uiso 1 1 calc R . . . .
C13B C 1.0386(9) 0.6077(8) 0.0640(5) 0.055(4) Uani 0.7 1 d . U P A 1
H13B H 1.0910 0.6374 0.0872 0.066 Uiso 0.7 1 calc R . P A 1
C13C C 1.1037(4) 0.7571(4) 0.2024(3) 0.0499(15) Uani 1 1 d . . . . .
H13C H 1.1481 0.7592 0.2244 0.060 Uiso 1 1 calc R . . . .
C13E C 1.026(3) 0.625(2) 0.052(2) 0.065(10) Uani 0.3 1 d . U P B 2
H13E H 1.0768 0.6665 0.0734 0.078 Uiso 0.3 1 calc R . P B 2
C14A C 0.9561(3) 0.7946(4) 0.3017(2) 0.0442(13) Uani 1 1 d . . . . .
H14A H 0.8981 0.7657 0.2874 0.053 Uiso 1 1 calc R . . . .
C14B C 0.9805(11) 0.5375(7) 0.0683(7) 0.054(3) Uani 0.7 1 d . U P A 1
H14B H 0.9952 0.5173 0.0933 0.065 Uiso 0.7 1 calc R . P A 1
C14C C 1.0221(4) 0.6996(4) 0.1958(3) 0.0523(15) Uani 1 1 d . . . . .
H14C H 1.0110 0.6623 0.2138 0.063 Uiso 1 1 calc R . . . .
C14E C 0.974(3) 0.561(2) 0.0734(19) 0.054(3) Uani 0.3 1 d . U P B 2
H14E H 0.9874 0.5620 0.1089 0.065 Uiso 0.3 1 calc R . P B 2
C15A C 0.9401(3) 0.5005(3) 0.37523(19) 0.0327(11) Uani 1 1 d . . . . .
C15B C 0.6051(3) 0.2207(3) 0.0664(2) 0.0387(12) Uani 1 1 d . . . . .
C15C C 0.6062(3) 0.5561(3) 0.12658(19) 0.0321(10) Uani 1 1 d . . . . .
C16A C 0.8988(3) 0.5424(3) 0.4028(2) 0.0338(11) Uani 1 1 d . . . . .
C16B C 0.6552(3) 0.2451(3) 0.0282(2) 0.0387(12) Uani 1 1 d . . . . .
C16C C 0.6506(3) 0.5170(4) 0.1013(2) 0.0411(13) Uani 1 1 d . . . . .
C17A C 0.8685(3) 0.5310(3) 0.4503(2) 0.0333(11) Uani 1 1 d . . . . .
H17A H 0.8400 0.5586 0.4680 0.040 Uiso 1 1 calc R . . . .
C17B C 0.6279(3) 0.1998(3) -0.0271(2) 0.0374(11) Uani 1 1 d . . . . .
H17B H 0.6605 0.2166 -0.0530 0.045 Uiso 1 1 calc R . . . .
C17C C 0.6114(3) 0.4525(3) 0.0541(2) 0.0357(11) Uani 1 1 d . . . . .
H17C H 0.6410 0.4249 0.0380 0.043 Uiso 1 1 calc R . . . .
C18A C 0.8807(3) 0.4789(3) 0.47103(19) 0.0318(10) Uani 1 1 d . . . . .
C18B C 0.5530(3) 0.1303(3) -0.0432(2) 0.0392(12) Uani 1 1 d . . . . .
C18C C 0.5284(3) 0.4291(3) 0.03107(19) 0.0340(11) Uani 1 1 d . . . . .
C19A C 0.9245(3) 0.4377(3) 0.44462(19) 0.0322(11) Uani 1 1 d . . . . .
C19B C 0.5005(3) 0.1062(3) -0.0053(2) 0.0406(12) Uani 1 1 d . . . . .
C19C C 0.4840(3) 0.4708(3) 0.05574(19) 0.0333(11) Uani 1 1 d . . . . .
C20A C 0.9526(3) 0.4479(3) 0.39654(19) 0.0347(11) Uani 1 1 d . . . . .
H20A H 0.9801 0.4195 0.3783 0.042 Uiso 1 1 calc R . . . .
C20B C 0.5266(3) 0.1528(3) 0.0495(2) 0.0414(12) Uani 1 1 d . . . . .
H20B H 0.4915 0.1386 0.0749 0.050 Uiso 1 1 calc R . . . .
C20C C 0.5230(3) 0.5328(3) 0.10402(19) 0.0360(11) Uani 1 1 d . . . . .
H20C H 0.4930 0.5591 0.1214 0.043 Uiso 1 1 calc DR . . . .
C21A C 0.9696(3) 0.3358(4) 0.4439(3) 0.0449(13) Uani 1 1 d . . . . .
H21A H 1.0027 0.3297 0.4715 0.054 Uiso 1 1 calc R . . . .
H21B H 1.0077 0.3586 0.4202 0.054 Uiso 1 1 calc R . . . .
C21B C 0.3733(4) 0.0115(4) 0.0134(3) 0.0491(14) Uani 1 1 d . . . . .
H21C H 0.3445 0.0443 0.0244 0.059 Uiso 1 1 calc R . . . .
H21D H 0.4071 0.0161 0.0458 0.059 Uiso 1 1 calc R . . . .
C21C C 0.3480(3) 0.4757(4) 0.0546(3) 0.0601(18) Uani 1 1 d . U . . .
H21E H 0.3839 0.5285 0.0793 0.072 Uiso 0.7 1 calc DR . P D 1
H21F H 0.3148 0.4805 0.0263 0.072 Uiso 0.7 1 calc R . P D 1
H21G H 0.3627 0.4915 0.0940 0.072 Uiso 0.3 1 calc R . P D 2
H21H H 0.3589 0.5228 0.0448 0.072 Uiso 0.3 1 calc R . P D 2
C22A C 0.9011(4) 0.2575(4) 0.4114(2) 0.0483(14) Uani 1 1 d . . . . .
H22A H 0.8637 0.2633 0.3865 0.058 Uiso 1 1 calc R . . . .
H22B H 0.9255 0.2253 0.3902 0.058 Uiso 1 1 calc R . . . .
C22B C 0.3089(4) -0.0731(4) -0.0136(3) 0.0489(14) Uani 1 1 d . . . . .
H22C H 0.3384 -0.1052 -0.0249 0.059 Uiso 1 1 calc R . . . .
H22D H 0.2733 -0.0922 0.0124 0.059 Uiso 1 1 calc R . . . .
C22C C 0.2921(5) 0.4320(6) 0.0834(3) 0.050(2) Uani 0.7 1 d . U P D 1
H22E H 0.2612 0.4597 0.1017 0.061 Uiso 0.7 1 calc R . P D 1
H22F H 0.3237 0.4243 0.1108 0.061 Uiso 0.7 1 calc R . P D 1
C22F C 0.2616(12) 0.4236(12) 0.0391(10) 0.052(5) Uani 0.3 1 d . U P D 2
H22G H 0.2308 0.4498 0.0595 0.062 Uiso 0.3 1 calc R . P D 2
H22H H 0.2466 0.4166 0.0009 0.062 Uiso 0.3 1 calc R . P D 2
C23A C 0.7860(4) 0.1454(4) 0.4219(2) 0.0498(14) Uani 1 1 d . . . . .
H23A H 0.8065 0.1125 0.3972 0.060 Uiso 1 1 calc R . . . .
H23B H 0.7427 0.1497 0.4008 0.060 Uiso 1 1 calc R . . . .
C23B C 0.2081(9) -0.1653(8) -0.0873(7) 0.073(5) Uani 0.6 1 d D U P C 1
H23C H 0.1717 -0.1902 -0.0636 0.087 Uiso 0.6 1 calc R . P C 1
H23D H 0.2468 -0.1886 -0.0958 0.087 Uiso 0.6 1 calc R . P C 1
C23C C 0.1745(6) 0.3055(7) 0.0723(4) 0.070(3) Uani 0.7 1 d . U P D 1
H23E H 0.1452 0.3320 0.0943 0.084 Uiso 0.7 1 calc R . P D 1
H23F H 0.2053 0.2913 0.0957 0.084 Uiso 0.7 1 calc R . P D 1
C23E C 0.1787(15) -0.1572(19) -0.0799(13) 0.080(8) Uani 0.4 1 d . U P C 2
H23G H 0.1441 -0.1668 -0.0516 0.096 Uiso 0.4 1 calc R . P C 2
H23H H 0.1926 -0.2008 -0.0940 0.096 Uiso 0.4 1 calc R . P C 2
C23F C 0.1377(14) 0.3056(16) 0.0245(14) 0.077(7) Uani 0.3 1 d . U P D 2
H23I H 0.1074 0.3300 0.0473 0.093 Uiso 0.3 1 calc R . P D 2
H23J H 0.1243 0.3040 -0.0127 0.093 Uiso 0.3 1 calc R . P D 2
C24A C 0.7487(4) 0.1092(4) 0.4652(3) 0.0482(14) Uani 1 1 d . . . . .
H24A H 0.7057 0.0549 0.4483 0.058 Uiso 1 1 calc R . . . .
H24B H 0.7932 0.1094 0.4885 0.058 Uiso 1 1 calc R . . . .
C24B C 0.1533(9) -0.1803(9) -0.1398(5) 0.081(5) Uani 0.6 1 d D U P C 1
H24C H 0.1135 -0.2360 -0.1552 0.097 Uiso 0.6 1 calc R . P C 1
H24D H 0.1210 -0.1502 -0.1327 0.097 Uiso 0.6 1 calc R . P C 1
C24C C 0.1109(5) 0.2319(5) 0.0258(4) 0.088(3) Uani 1 1 d . U . . .
H24E H 0.0651 0.1982 0.0408 0.105 Uiso 0.8 1 calc R . P D 1
H24F H 0.0859 0.2481 0.0004 0.105 Uiso 0.8 1 calc R . P D 1
H24G H 0.0524 0.2084 0.0323 0.105 Uiso 0.2 1 calc R . P D 2
H24H H 0.1486 0.2274 0.0514 0.105 Uiso 0.2 1 calc R . P D 2
C24E C 0.1335(16) -0.1455(14) -0.1255(10) 0.081(5) Uani 0.4 1 d . U P C 2
H24I H 0.0782 -0.1909 -0.1409 0.097 Uiso 0.4 1 calc R . P C 2
H24J H 0.1250 -0.0988 -0.1116 0.097 Uiso 0.4 1 calc R . P C 2
C25A C 0.6732(4) 0.1242(4) 0.5379(3) 0.0506(14) Uani 1 1 d . . . . .
H25A H 0.7171 0.1317 0.5657 0.061 Uiso 1 1 calc R . . . .
H25B H 0.6354 0.0681 0.5226 0.061 Uiso 1 1 calc R . . . .
C25B C 0.1655(8) -0.1693(9) -0.2275(5) 0.072(4) Uani 0.6 1 d D U P C 1
H25C H 0.1241 -0.1486 -0.2222 0.086 Uiso 0.6 1 calc R . P C 1
H25D H 0.1354 -0.2254 -0.2472 0.086 Uiso 0.6 1 calc R . P C 1
C25C C 0.0977(8) 0.1218(8) -0.0424(6) 0.099(5) Uani 0.8 1 d . U P D 1
H25E H 0.0770 0.1343 -0.0719 0.119 Uiso 0.8 1 calc R . P D 1
H25F H 0.0489 0.0906 -0.0280 0.119 Uiso 0.8 1 calc R . P D 1
C25E C 0.1491(13) -0.1269(16) -0.2117(10) 0.082(7) Uani 0.4 1 d . U P C 2
H25G H 0.1364 -0.0825 -0.1984 0.099 Uiso 0.4 1 calc R . P C 2
H25H H 0.0957 -0.1740 -0.2284 0.099 Uiso 0.4 1 calc R . P C 2
C25F C 0.091(3) 0.110(3) -0.076(3) 0.092(6) Uani 0.2 1 d . U P D 2
H25I H 0.0345 0.0797 -0.0687 0.110 Uiso 0.2 1 calc R . P D 2
H25J H 0.0861 0.1030 -0.1149 0.110 Uiso 0.2 1 calc R . P D 2
C26A C 0.6239(3) 0.1665(3) 0.5628(2) 0.0449(13) Uani 1 1 d . . . . .
H26A H 0.5833 0.1626 0.5345 0.054 Uiso 1 1 calc R . . . .
H26B H 0.5923 0.1424 0.5885 0.054 Uiso 1 1 calc R . . . .
C26B C 0.2311(8) -0.1271(5) -0.2594(6) 0.064(4) Uani 0.6 1 d D U P C 1
H26C H 0.2728 -0.1476 -0.2640 0.077 Uiso 0.6 1 calc R . P C 1
H26D H 0.2031 -0.1364 -0.2953 0.077 Uiso 0.6 1 calc R . P C 1
C26C C 0.1467(5) 0.0764(4) -0.0629(4) 0.076(2) Uani 1 1 d . U . . .
H26E H 0.1685 0.0660 -0.0326 0.091 Uiso 0.8 1 calc R . P D 1
H26F H 0.1082 0.0259 -0.0894 0.091 Uiso 0.8 1 calc R . P D 1
H26G H 0.1628 0.0900 -0.0238 0.091 Uiso 0.2 1 calc R . P D 2
H26H H 0.1214 0.0196 -0.0797 0.091 Uiso 0.2 1 calc R . P D 2
C26E C 0.2047(14) -0.1135(18) -0.2516(12) 0.073(7) Uani 0.4 1 d . U P C 2
H26I H 0.1824 -0.0964 -0.2776 0.088 Uiso 0.4 1 calc R . P C 2
H26J H 0.2049 -0.1629 -0.2715 0.088 Uiso 0.4 1 calc R . P C 2
C27A C 0.6338(3) 0.2914(3) 0.6075(2) 0.0363(11) Uani 1 1 d . . . . .
H27A H 0.6049 0.2771 0.6371 0.044 Uiso 1 1 calc R . . . .
H27B H 0.5908 0.2793 0.5774 0.044 Uiso 1 1 calc R . . . .
C27B C 0.3243(6) 0.0014(7) -0.2615(5) 0.055(3) Uani 0.6 1 d D U P C 1
H27C H 0.3281 0.0540 -0.2492 0.066 Uiso 0.6 1 calc R . P C 1
H27D H 0.2987 -0.0227 -0.2998 0.066 Uiso 0.6 1 calc R . P C 1
C27C C 0.2684(4) 0.0802(4) -0.0975(3) 0.0580(16) Uani 1 1 d . . . . .
H27E H 0.2381 0.0290 -0.1253 0.070 Uiso 1 1 calc R . . . .
H27F H 0.2857 0.0725 -0.0644 0.070 Uiso 1 1 calc R . . . .
C28A C 0.6942(3) 0.3783(3) 0.6262(2) 0.0369(11) Uani 1 1 d . . . . .
H28A H 0.6643 0.4085 0.6420 0.044 Uiso 1 1 calc R . . . .
H28B H 0.7407 0.3899 0.6537 0.044 Uiso 1 1 calc R . . . .
C28B C 0.4134(5) 0.0065(6) -0.2542(3) 0.078(2) Uani 1 1 d D U . . .
H28E H 0.4359 0.0625 -0.2492 0.094 Uiso 0.4 1 calc R . P C 2
H28F H 0.4346 -0.0159 -0.2853 0.094 Uiso 0.4 1 calc R . P C 2
H28C H 0.4089 -0.0463 -0.2669 0.094 Uiso 0.6 1 calc R . P C 1
H28D H 0.4480 0.0363 -0.2764 0.094 Uiso 0.6 1 calc R . P C 1
C28C C 0.3463(4) 0.1322(4) -0.1168(3) 0.0525(15) Uani 1 1 d . . . . .
H28G H 0.3801 0.1046 -0.1293 0.063 Uiso 1 1 calc R . . . .
H28H H 0.3290 0.1460 -0.1468 0.063 Uiso 1 1 calc R . . . .
C28E C 0.3375(14) -0.0226(13) -0.2654(10) 0.055(3) Uani 0.4 1 d . U P C 2
H28I H 0.3181 -0.0662 -0.2993 0.066 Uiso 0.4 1 calc R . P C 2
H28J H 0.3207 0.0163 -0.2707 0.066 Uiso 0.4 1 calc R . P C 2
C29A C 0.7804(3) 0.4813(3) 0.5929(2) 0.0361(11) Uani 1 1 d . . . . .
H29A H 0.8327 0.4964 0.6167 0.043 Uiso 1 1 calc R . . . .
H29B H 0.7515 0.5107 0.6120 0.043 Uiso 1 1 calc R . . . .
C29B C 0.5348(4) 0.0394(4) -0.1892(3) 0.0642(19) Uani 1 1 d D U . . .
H29C H 0.5246 -0.0121 -0.1872 0.077 Uiso 0.6 1 calc R . P C 1
H29D H 0.5694 0.0508 -0.2173 0.077 Uiso 0.6 1 calc R . P C 1
H29E H 0.5588 0.0638 -0.2166 0.077 Uiso 0.4 1 calc R . P C 2
H29F H 0.5547 0.0000 -0.1910 0.077 Uiso 0.4 1 calc R . P C 2
C29C C 0.4717(3) 0.2521(4) -0.0856(2) 0.0412(12) Uani 1 1 d . . . . .
H29G H 0.4585 0.2740 -0.1120 0.049 Uiso 1 1 calc R . . . .
H29H H 0.5019 0.2225 -0.1020 0.049 Uiso 1 1 calc R . . . .
C30A C 0.8007(3) 0.4996(3) 0.5417(2) 0.0368(11) Uani 1 1 d . . . . .
H30A H 0.7484 0.4781 0.5160 0.044 Uiso 1 1 calc R . . . .
H30B H 0.8296 0.5564 0.5492 0.044 Uiso 1 1 calc R . . . .
C30B C 0.5766(4) 0.1009(4) -0.1361(2) 0.0457(13) Uani 1 1 d . . . . .
H30C H 0.6326 0.1054 -0.1259 0.055 Uiso 1 1 calc R . . . .
H30D H 0.5838 0.1515 -0.1382 0.055 Uiso 1 1 calc R . . . .
C30C C 0.5267(3) 0.3176(3) -0.0349(2) 0.0371(11) Uani 1 1 d . . . . .
H30E H 0.5344 0.2958 -0.0069 0.044 Uiso 1 1 calc R . . . .
H30F H 0.5826 0.3484 -0.0429 0.044 Uiso 1 1 calc R . . . .
K1D K 0.51673(6) 0.64481(6) 0.35965(4) 0.0339(2) Uani 1 1 d . . . . .
S2 S 0.69315(7) 0.62109(7) 0.32363(4) 0.0315(3) Uani 1 1 d . . . . .
O1D O 0.1929(2) 0.3334(2) 0.46813(15) 0.0435(9) Uani 1 1 d . . . . .
O2D O 0.5002(2) 0.6656(2) 0.65473(14) 0.0430(9) Uani 1 1 d . . . . .
O3D O -0.1616(3) -0.0124(3) 0.4511(3) 0.092(2) Uani 1 1 d . . . . .
O4D O -0.1330(4) -0.0185(4) 0.5330(3) 0.103(3) Uani 1 1 d . . . . .
O5D O 0.6211(3) 0.7172(3) 0.94156(17) 0.0634(13) Uani 1 1 d . . . . .
O6D O 0.6703(3) 0.8282(3) 0.92547(17) 0.0619(13) Uani 1 1 d . . . . .
O7D O 0.4363(2) 0.51377(19) 0.39608(13) 0.0312(7) Uani 1 1 d . . . . .
O8D O 0.3878(2) 0.5045(2) 0.28916(13) 0.0377(8) Uani 1 1 d . . . . .
O9D O 0.4287(2) 0.6505(2) 0.26400(14) 0.0404(8) Uani 1 1 d . . . . .
O10D O 0.5847(2) 0.7773(2) 0.32968(15) 0.0390(8) Uani 1 1 d . . . . .
O11D O 0.5886(2) 0.7936(2) 0.44204(14) 0.0356(8) Uani 1 1 d . . . . .
O12D O 0.5128(2) 0.6534(2) 0.46890(13) 0.0350(8) Uani 1 1 d . . . . .
O35 O 0.7186(2) 0.5614(2) 0.33182(14) 0.0393(8) Uani 1 1 d . . . . .
O36 O 0.7660(2) 0.6826(3) 0.31020(16) 0.0440(9) Uani 1 1 d . . . . .
O37 O 0.6180(2) 0.5837(2) 0.28029(14) 0.0391(8) Uani 1 1 d . . . . .
O38 O 0.6701(2) 0.6572(2) 0.37571(13) 0.0383(8) Uani 1 1 d . . . . .
N1D N 0.3098(2) 0.3963(2) 0.53597(16) 0.0310(9) Uani 1 1 d . . . . .
H1D H 0.3315 0.3932 0.5650 0.037 Uiso 1 1 calc R . . . .
N2D N 0.2005(2) 0.2808(3) 0.53590(17) 0.0332(9) Uani 1 1 d . . . . .
H2D H 0.2351 0.2871 0.5631 0.040 Uiso 1 1 calc R . . . .
N3D N 0.3838(2) 0.5477(2) 0.61226(16) 0.0301(8) Uani 1 1 d . . . . .
H3D H 0.3378 0.5125 0.6180 0.036 Uiso 1 1 calc R . . . .
N4D N 0.4147(3) 0.5979(2) 0.70611(16) 0.0330(9) Uani 1 1 d . . . . .
H4D H 0.3642 0.5619 0.7050 0.040 Uiso 1 1 calc R . . . .
N5D N -0.1148(4) 0.0126(4) 0.4961(4) 0.075(2) Uani 1 1 d . . . . .
N6D N 0.6231(3) 0.7580(3) 0.91211(17) 0.0477(12) Uani 1 1 d . . . . .
C1D C 0.2308(3) 0.3367(3) 0.5094(2) 0.0318(10) Uani 1 1 d . . . . .
C2D C 0.1209(3) 0.2155(3) 0.5241(2) 0.0362(11) Uani 1 1 d . . . . .
C3D C 0.0586(4) 0.1913(4) 0.4791(3) 0.0592(18) Uani 1 1 d . . . . .
H3DA H 0.0685 0.2201 0.4548 0.071 Uiso 1 1 calc R . . . .
C4D C -0.0177(4) 0.1244(4) 0.4710(4) 0.068(2) Uani 1 1 d . . . . .
H4DA H -0.0593 0.1079 0.4410 0.081 Uiso 1 1 calc R . . . .
C5D C -0.0326(4) 0.0821(4) 0.5069(3) 0.0572(17) Uani 1 1 d . . . . .
C6D C 0.0266(4) 0.1056(4) 0.5524(3) 0.0547(16) Uani 1 1 d . . . . .
H6D H 0.0151 0.0774 0.5772 0.066 Uiso 1 1 calc R . . . .
C7D C 0.1040(4) 0.1727(3) 0.5605(2) 0.0445(13) Uani 1 1 d . . . . .
H7D H 0.1450 0.1891 0.5908 0.053 Uiso 1 1 calc R . . . .
C8D C 0.4369(3) 0.6076(3) 0.65702(19) 0.0346(11) Uani 1 1 d . . . . .
C9D C 0.4655(3) 0.6404(3) 0.75752(19) 0.0347(11) Uani 1 1 d . . . . .
C10D C 0.5285(4) 0.7180(4) 0.7702(2) 0.0439(13) Uani 1 1 d . . . . .
H10D H 0.5371 0.7438 0.7441 0.053 Uiso 1 1 calc R . . . .
C11D C 0.5786(4) 0.7573(3) 0.8216(2) 0.0421(12) Uani 1 1 d . . . . .
H11D H 0.6198 0.8096 0.8305 0.051 Uiso 1 1 calc R . . . .
C12D C 0.5661(3) 0.7171(3) 0.85942(19) 0.0372(11) Uani 1 1 d . . . . .
C13D C 0.5033(4) 0.6424(4) 0.8484(2) 0.0428(13) Uani 1 1 d . . . . .
H13D H 0.4947 0.6175 0.8750 0.051 Uiso 1 1 calc R . . . .
C14D C 0.4518(3) 0.6029(3) 0.7975(2) 0.0379(12) Uani 1 1 d . . . . .
H14D H 0.4084 0.5517 0.7900 0.045 Uiso 1 1 calc R . . . .
C15D C 0.3583(3) 0.4629(3) 0.51895(19) 0.0296(10) Uani 1 1 d . . . . .
C16D C 0.3962(3) 0.5372(3) 0.55789(19) 0.0302(10) Uani 1 1 d . . . . .
C17D C 0.4466(3) 0.6030(3) 0.54077(18) 0.0279(9) Uani 1 1 d . . . . .
H17D H 0.4707 0.6537 0.5657 0.034 Uiso 1 1 calc R . . . .
C18D C 0.4596(3) 0.5918(3) 0.48765(19) 0.0297(10) Uani 1 1 d . . . . .
C19D C 0.4204(3) 0.5169(3) 0.44840(18) 0.0331(11) Uani 1 1 d . . . . .
C20D C 0.3702(3) 0.4526(3) 0.46463(19) 0.0299(10) Uani 1 1 d . . . . .
H20D H 0.3443 0.4022 0.4391 0.036 Uiso 1 1 calc R . . . .
C21D C 0.3888(3) 0.4389(3) 0.3540(2) 0.0351(11) Uani 1 1 d . . . . .
H21I H 0.3279 0.4217 0.3529 0.042 Uiso 1 1 calc R . . . .
H21J H 0.4022 0.3992 0.3612 0.042 Uiso 1 1 calc R . . . .
C22D C 0.4131(3) 0.4492(4) 0.3005(2) 0.0411(13) Uani 1 1 d . . . . .
H22I H 0.4744 0.4687 0.3022 0.049 Uiso 1 1 calc R . . . .
H22J H 0.3849 0.3989 0.2716 0.049 Uiso 1 1 calc R . . . .
C23D C 0.4005(4) 0.5113(4) 0.2362(2) 0.0418(13) Uani 1 1 d . . . . .
H23K H 0.3660 0.4608 0.2084 0.050 Uiso 1 1 calc R . . . .
H23L H 0.4601 0.5272 0.2325 0.050 Uiso 1 1 calc R . . . .
C24D C 0.3744(4) 0.5731(4) 0.2293(2) 0.0433(13) Uani 1 1 d . . . . .
H24K H 0.3743 0.5727 0.1917 0.052 Uiso 1 1 calc R . . . .
H24L H 0.3166 0.5587 0.2367 0.052 Uiso 1 1 calc R . . . .
C25D C 0.5040(4) 0.6912(4) 0.2427(2) 0.0463(14) Uani 1 1 d . . . . .
H25K H 0.4882 0.6892 0.2058 0.056 Uiso 1 1 calc R . . . .
H25L H 0.5413 0.6663 0.2417 0.056 Uiso 1 1 calc R . . . .
C26D C 0.5489(4) 0.7749(4) 0.2790(2) 0.0504(14) Uani 1 1 d . . . . .
H26K H 0.5938 0.8060 0.2620 0.060 Uiso 1 1 calc R . . . .
H26L H 0.5088 0.7971 0.2848 0.060 Uiso 1 1 calc R . . . .
C27D C 0.6120(4) 0.8516(3) 0.3707(2) 0.0434(12) Uani 1 1 d . . . . .
H27G H 0.5635 0.8622 0.3778 0.052 Uiso 1 1 calc R . . . .
H27H H 0.6530 0.8932 0.3586 0.052 Uiso 1 1 calc R . . . .
C28D C 0.6521(3) 0.8494(3) 0.4215(2) 0.0433(13) Uani 1 1 d . . . . .
H28K H 0.6975 0.8344 0.4136 0.052 Uiso 1 1 calc R . . . .
H28L H 0.6767 0.9014 0.4487 0.052 Uiso 1 1 calc R . . . .
C29D C 0.6276(3) 0.7817(3) 0.4852(2) 0.0376(11) Uani 1 1 d . . . . .
H29I H 0.6625 0.8321 0.5130 0.045 Uiso 1 1 calc R . . . .
H29J H 0.6643 0.7580 0.4715 0.045 Uiso 1 1 calc R . . . .
C30D C 0.5591(3) 0.7282(3) 0.5098(2) 0.0382(12) Uani 1 1 d . . . . .
H30G H 0.5850 0.7223 0.5409 0.046 Uiso 1 1 calc R . . . .
H30H H 0.5208 0.7508 0.5222 0.046 Uiso 1 1 calc R . . . .
O39 O 0.5437(3) -0.0170(3) 0.3803(2) 0.0690(14) Uani 1 1 d . . . . .
N7 N 0.4277(3) 0.0074(3) 0.3872(2) 0.0499(12) Uani 1 1 d . . . . .
C31 C 0.5058(4) 0.0191(4) 0.4048(3) 0.0572(16) Uani 1 1 d . . . . .
H31 H 0.5342 0.0575 0.4383 0.069 Uiso 1 1 calc R . . . .
C32 C 0.3817(5) -0.0465(5) 0.3339(3) 0.0658(19) Uani 1 1 d . . . . .
H32A H 0.3784 -0.0172 0.3105 0.099 Uiso 1 1 calc GR . . . .
H32B H 0.3250 -0.0815 0.3371 0.099 Uiso 1 1 calc GR . . . .
H32C H 0.4110 -0.0768 0.3185 0.099 Uiso 1 1 calc GR . . . .
C33 C 0.3904(4) 0.0560(4) 0.4172(3) 0.0581(16) Uani 1 1 d . . . . .
H33A H 0.4288 0.0927 0.4504 0.087 Uiso 1 1 calc GR . . . .
H33B H 0.3370 0.0229 0.4259 0.087 Uiso 1 1 calc GR . . . .
H33C H 0.3806 0.0845 0.3952 0.087 Uiso 1 1 calc GR . . . .
S1 S 0.83762(9) 0.43587(10) 0.18365(6) 0.0515(4) Uani 1 1 d . . . . .
O31 O 0.8582(3) 0.3804(3) 0.1421(2) 0.0604(12) Uani 1 1 d . . . . .
O32 O 0.8338(3) 0.4185(3) 0.23479(18) 0.0793(19) Uani 1 1 d . . . . .
O33 O 0.7534(2) 0.4282(2) 0.16336(16) 0.0488(10) Uani 1 1 d . . . . .
O34 O 0.9035(3) 0.5173(3) 0.19241(19) 0.0667(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11 -4 -3 0.0653 11.0136 -4.0120 -2.9971 0.0978 0.2995 0.9300
-11 6 0 0.0726 -11.0144 6.0132 -0.0056 -0.0869 -0.4921 -0.8309
0 7 -16 0.0939 -0.0013 7.0087 -16.0150 -0.2246 -0.8572 0.4798
0 -7 16 0.0939 0.0013 -7.0087 16.0150 0.2246 0.8572 -0.4798
0 -10 -2 0.0297 0.0086 -9.9922 -2.0034 -0.8659 0.3983 -0.0837
-9 0 10 0.0795 -9.0106 0.0056 10.0047 0.0281 0.1579 -0.9868
-6 12 1 0.0311 -6.0151 12.0010 0.9991 0.6727 -0.6408 -0.3621
1 10 1 0.0084 0.9926 9.9915 1.0030 0.8681 -0.4121 0.1906
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
O1A K1A O2A 65.18(12) 2_766 2_766
O1A K1A O4B 135.00(14) 2_766 .
O1A K1A O7A 112.05(11) 2_766 .
O1A K1A O8A 148.63(11) 2_766 .
O1A K1A O9A 131.50(13) 2_766 .
O1A K1A O10A 82.21(11) 2_766 .
O1A K1A O11A 69.10(10) 2_766 .
O1A K1A O12A 85.11(12) 2_766 .
O1A K1A C21A 121.07(12) 2_766 .
O1A K1A C29A 59.78(12) 2_766 .
O2A K1A O9A 99.56(12) 2_766 .
O2A K1A O10A 106.14(11) 2_766 .
O2A K1A C21A 78.93(13) 2_766 .
O2A K1A C29A 123.19(12) 2_766 .
O4B K1A O2A 159.81(14) . 2_766
O4B K1A O9A 67.06(14) . .
O4B K1A O10A 79.89(13) . .
O4B K1A O12A 67.67(12) . .
O4B K1A C21A 87.81(14) . .
O4B K1A C29A 76.54(13) . .
O7A K1A O2A 92.15(11) . 2_766
O7A K1A O4B 80.71(13) . .
O7A K1A O8A 60.26(11) . .
O7A K1A O9A 114.36(11) . .
O7A K1A O10A 160.60(10) . .
O7A K1A O11A 112.79(11) . .
O7A K1A O12A 53.96(10) . .
O7A K1A C21A 22.82(12) . .
O7A K1A C29A 95.69(11) . .
O8A K1A O2A 84.16(12) . 2_766
O8A K1A O4B 75.88(13) . .
O8A K1A O9A 57.25(12) . .
O8A K1A O10A 114.30(11) . .
O8A K1A O12A 107.70(11) . .
O8A K1A C21A 40.97(13) . .
O8A K1A C29A 145.87(12) . .
O9A K1A C21A 98.09(13) . .
O9A K1A C29A 126.73(12) . .
O10A K1A O9A 57.06(11) . .
O10A K1A C21A 154.97(13) . .
O10A K1A C29A 79.87(12) . .
O11A K1A O2A 133.48(11) . 2_766
O11A K1A O4B 66.29(12) . .
O11A K1A O8A 142.15(11) . .
O11A K1A O9A 104.16(11) . .
O11A K1A O10A 58.63(11) . .
O11A K1A O12A 59.55(10) . .
O11A K1A C21A 134.76(13) . .
O11A K1A C29A 23.06(11) . .
O12A K1A O2A 122.72(11) . 2_766
O12A K1A O9A 134.59(11) . .
O12A K1A O10A 117.40(10) . .
O12A K1A C21A 76.73(12) . .
O12A K1A C29A 42.14(11) . .
C29A K1A C21A 118.50(14) . .
O1B K1B O7B 104.98(13) 2_655 .
O1B K1B O8B 104.88(15) 2_655 .
O1B K1B O9E 102.2(5) 2_655 .
O1B K1B O10B 114.84(15) 2_655 .
O1B K1B O11B 101.82(17) 2_655 .
O1B K1B O12B 96.82(13) 2_655 .
O1B K1B C23B 86.4(3) 2_655 .
O1B K1B C29B 81.52(17) 2_655 .
O7B K1B O9E 118.3(5) . .
O7B K1B O10B 140.04(16) . .
O7B K1B O11B 110.83(15) . .
O7B K1B C23B 83.5(3) . .
O7B K1B C29B 100.60(14) . .
O8B K1B O7B 61.08(12) . .
O8B K1B O9E 58.8(5) . .
O8B K1B O10B 109.33(16) . .
O8B K1B O11B 153.28(18) . .
O8B K1B C23B 26.3(3) . .
O8B K1B C29B 161.47(15) . .
O9B K1B O1B 89.4(3) . 2_655
O9B K1B O7B 126.4(3) . .
O9B K1B O8B 65.3(3) . .
O9B K1B O10B 59.6(3) . .
O9B K1B O11B 116.2(3) . .
O9B K1B O12B 172.2(3) . .
O9B K1B C23B 45.5(3) . .
O9B K1B C29B 132.8(3) . .
O9E K1B C29B 137.7(5) . .
O10B K1B C23B 101.7(3) . .
O10B K1B C29B 82.61(17) . .
O11B K1B O10B 58.81(18) . .
O11B K1B C23B 160.5(3) . .
O11B K1B C29B 26.31(16) . .
O11E K1B O1B 86.5(4) . 2_655
O11E K1B O7B 120.6(2) . .
O11E K1B O8B 167.9(4) . .
O11E K1B O9E 115.3(5) . .
O11E K1B O12B 64.4(2) . .
O11E K1B O27E 54.2(15) . .
O11E K1B C29B 22.44(18) . .
O12B K1B O7B 56.52(11) . .
O12B K1B O8B 117.22(13) . .
O12B K1B O9E 161.0(6) . .
O12B K1B O10B 113.12(15) . .
O12B K1B O11B 57.85(15) . .
O12B K1B C23B 139.4(3) . .
O12B K1B C29B 44.28(13) . .
O27E K1B O1B 108.6(15) . 2_655
O27E K1B O7B 145.3(16) . .
O27E K1B O8B 116.7(15) . .
O27E K1B O9E 62.5(16) . .
O27E K1B O12B 110.1(16) . .
O27E K1B C29B 76.2(15) . .
C23B K1B C29B 167.8(3) . .
O1C K1C O2C 64.28(13) 2_665 2_665
O1C K1C O7C 110.22(12) 2_665 .
O1C K1C O8C 144.06(15) 2_665 .
O1C K1C O9C 130.70(17) 2_665 .
O1C K1C O9F 109.0(5) 2_665 .
O1C K1C O10C 83.51(13) 2_665 .
O1C K1C O11C 70.58(12) 2_665 .
O1C K1C O12C 83.18(11) 2_665 .
O1C K1C C22F 125.1(5) 2_665 .
O1C K1C C23F 132.3(6) 2_665 .
O1C K1C O5D 138.37(14) 2_665 2_666
O2C K1C O9C 95.64(17) 2_665 .
O2C K1C C22F 68.6(4) 2_665 .
O2C K1C C23F 70.1(6) 2_665 .
O2C K1C O5D 154.03(14) 2_665 2_666
O7C K1C O2C 91.67(12) . 2_665
O7C K1C O8C 60.15(12) . .
O7C K1C O9C 115.15(16) . .
O7C K1C O9F 125.1(5) . .
O7C K1C O10C 161.76(12) . .
O7C K1C O12C 54.35(10) . .
O7C K1C C22F 44.9(3) . .
O7C K1C C23F 83.6(4) . .
O7C K1C O5D 69.82(13) . 2_666
O8C K1C O2C 80.83(14) . 2_665
O8C K1C O9C 57.81(17) . .
O8C K1C O9F 65.4(5) . .
O8C K1C O10C 115.56(14) . .
O8C K1C O12C 109.84(11) . .
O8C K1C C22F 22.9(4) . .
O8C K1C C23F 24.8(5) . .
O8C K1C O5D 74.22(14) . 2_666
O9C K1C O5D 77.22(18) . 2_666
O9F K1C O2C 72.7(4) . 2_665
O9F K1C O10C 56.9(5) . .
O9F K1C O12C 165.2(5) . .
O9F K1C C22F 81.1(6) . .
O9F K1C C23F 41.5(7) . .
O9F K1C O5D 102.6(5) . 2_666
O10C K1C O2C 105.41(12) . 2_665
O10C K1C O9C 57.75(16) . .
O10C K1C C22F 136.3(4) . .
O10C K1C C23F 96.1(5) . .
O10C K1C O5D 91.95(14) . 2_666
O11C K1C O2C 133.82(12) . 2_665
O11C K1C O7C 113.08(10) . .
O11C K1C O8C 145.15(13) . .
O11C K1C O9C 106.69(16) . .
O11C K1C O9F 115.3(5) . .
O11C K1C O10C 59.01(12) . .
O11C K1C O12C 59.76(11) . .
O11C K1C C22F 154.1(4) . .
O11C K1C C23F 146.9(5) . .
O11C K1C O5D 71.73(13) . 2_666
O12C K1C O2C 121.36(12) . 2_665
O12C K1C O9C 139.90(17) . .
O12C K1C O10C 118.36(12) . .
O12C K1C C22F 99.1(3) . .
O12C K1C C23F 134.6(5) . .
O12C K1C O5D 62.75(12) . 2_666
C22F K1C C23F 40.3(6) . .
O5D K1C C22F 85.5(4) 2_666 .
O5D K1C C23F 89.3(6) 2_666 .
C1A O1A K1A 140.3(3) . 2_766
C1B O1B K1B 129.1(4) . 2_655
C1C O1C K1C 139.3(4) . 2_665
C8A O2A K1A 156.3(4) . 2_766
C8C O2C K1C 156.8(4) . 2_665
N5B O4B K1A 150.1(4) . .
C19A O7A K1A 125.6(3) . .
C19A O7A C21A 120.1(4) . .
C21A O7A K1A 108.4(3) . .
C19B O7B K1B 124.6(3) . .
C19B O7B C21B 117.2(4) . .
C21B O7B K1B 117.6(3) . .
C19C O7C K1C 125.1(3) . .
C19C O7C C21C 119.3(4) . .
C21C O7C K1C 110.1(3) . .
C22A O8A K1A 116.2(3) . .
C22A O8A C23A 113.5(4) . .
C23A O8A K1A 119.2(3) . .
C22B O8B K1B 104.7(4) . .
C22B O8B C23B 106.1(7) . .
C22B O8B C23E 114.6(12) . .
C23B O8B K1B 97.0(8) . .
C23E O8B K1B 114.6(14) . .
C22C O8C K1C 116.0(4) . .
C22F O8C K1C 97.3(10) . .
C22F O8C C23F 114.5(16) . .
C23C O8C K1C 119.8(6) . .
C23C O8C C22C 110.1(6) . .
C23F O8C K1C 102.2(12) . .
C24A O9A K1A 113.0(3) . .
C24A O9A C25A 112.5(5) . .
C25A O9A K1A 110.3(3) . .
C24B O9B K1B 117.7(8) . .
C24B O9B C25B 111.1(11) . .
C25B O9B K1B 125.5(9) . .
C24C O9C K1C 113.0(5) . .
C24C O9C C25C 112.9(8) . .
C25C O9C K1C 111.6(7) . .
C24E O9E K1B 119.2(14) . .
C25E O9E K1B 118.9(17) . .
C25E O9E C24E 109(2) . .
C24C O9F K1C 101.3(9) . .
C25F O9F K1C 113(2) . .
C25F O9F C24C 124(3) . .
C26A O10A K1A 118.5(3) . .
C26A O10A C27A 110.7(4) . .
C27A O10A K1A 115.1(3) . .
C26B O10B K1B 98.8(7) . .
C26B O10B C27B 113.4(9) . .
C27B O10B K1B 116.2(5) . .
C26C O10C K1C 116.9(4) . .
C27C O10C K1C 115.6(3) . .
C27C O10C C26C 111.9(6) . .
C28A O11A K1A 109.4(3) . .
C28A O11A C29A 111.9(4) . .
C29A O11A K1A 105.4(3) . .
C28B O11B K1B 111.2(5) . .
C28B O11B C29B 114.7(6) . .
C29B O11B K1B 96.2(5) . .
C28C O11C K1C 109.8(3) . .
C28C O11C C29C 111.4(4) . .
C29C O11C K1C 106.5(3) . .
C28B O11E K1B 125.4(7) . .
C29B O11E K1B 112.9(6) . .
C29B O11E C28B 118.6(8) . .
C18A O12A K1A 122.4(3) . .
C18A O12A C30A 115.4(4) . .
C30A O12A K1A 115.5(3) . .
C18B O12B K1B 125.5(3) . .
C18B O12B C30B 117.0(4) . .
C30B O12B K1B 117.0(3) . .
C18C O12C K1C 121.2(3) . .
C18C O12C C30C 115.9(4) . .
C30C O12C K1C 115.1(3) . .
C26E O27E K1B 118(4) . .
C28E O27E K1B 131(4) . .
C28E O27E C26E 107(4) . .
C1A N1A C15A 123.9(4) . .
C1B N1B C15B 123.8(5) . .
C1C N1C C15C 122.2(4) . .
C1A N2A C2A 125.6(4) . .
C1B N2B C2B 128.1(5) . .
C2C N2C C1C 125.7(5) . .
C8A N3A C16A 120.3(4) . .
C8B N3B C16B 125.6(4) . .
C8C N3C C16C 120.3(5) . .
C8A N4A C9A 128.1(4) . .
C8B N4B C9B 127.9(5) . .
C9C N4C C8C 129.5(6) . .
O3A N5A O4A 123.5(6) . .
O3A N5A C5A 118.6(6) . .
O4A N5A C5A 117.9(6) . .
O3B N5B O4B 123.6(5) . .
O3B N5B C5B 118.5(4) . .
O4B N5B C5B 117.8(5) . .
O3C N5C C5C 116.8(8) . .
O4C N5C O3C 124.1(9) . .
O4C N5C C5C 119.0(10) . .
O5A N6A O6A 122.3(8) . .
O5A N6A C12A 119.2(7) . .
O6A N6A C12A 118.4(8) . .
O5B N6B O6B 124.5(12) . .
O5B N6B C12B 121.2(12) . .
O6B N6B C12B 114.3(13) . .
O5C N6C C12C 120.4(6) . .
O6C N6C O5C 123.5(6) . .
O6C N6C C12C 116.0(7) . .
O5E N6E C12E 120(3) . .
O6E N6E O5E 123(3) . .
O6E N6E C12E 115(3) . .
O1A C1A N1A 122.9(5) . .
O1A C1A N2A 123.4(5) . .
N2A C1A N1A 113.6(4) . .
O1B C1B K1B 35.2(3) . 2_655
O1B C1B N1B 123.7(5) . .
O1B C1B N2B 121.7(5) . .
N1B C1B K1B 118.8(4) . 2_655
N1B C1B N2B 114.5(5) . .
N2B C1B K1B 113.3(4) . 2_655
O1C C1C N1C 124.8(4) . .
O1C C1C N2C 122.5(5) . .
N1C C1C N2C 112.6(5) . .
N2A C2A C7A 118.4(5) . .
C3A C2A N2A 122.8(5) . .
C3A C2A C7A 118.7(5) . .
N2B C2B C7B 116.1(5) . .
C3B C2B N2B 123.9(5) . .
C3B C2B C7B 119.9(5) . .
N2C C2C C3C 123.0(5) . .
N2C C2C C7C 118.1(5) . .
C3C C2C C7C 118.7(6) . .
C4A C3A C2A 120.4(5) . .
C4B C3B C2B 119.8(5) . .
C4C C3C C2C 120.2(6) . .
C3A C4A C5A 119.6(5) . .
C3B C4B C5B 119.7(5) . .
C3C C4C C5C 119.8(7) . .
C4A C5A N5A 119.3(6) . .
C6A C5A N5A 119.5(6) . .
C6A C5A C4A 121.1(6) . .
C4B C5B N5B 119.4(5) . .
C6B C5B N5B 119.8(5) . .
C6B C5B C4B 120.8(5) . .
C4C C5C N5C 119.6(8) . .
C4C C5C C6C 121.2(6) . .
C6C C5C N5C 119.2(7) . .
C7A C6A C5A 119.3(6) . .
C7B C6B C5B 119.6(5) . .
C7C C6C C5C 118.6(6) . .
C6A C7A C2A 120.8(5) . .
C6B C7B C2B 120.2(5) . .
C6C C7C C2C 121.4(6) . .
O2A C8A N3A 124.4(5) . .
O2A C8A N4A 122.8(5) . .
N3A C8A N4A 112.8(4) . .
O2B C8B N3B 123.8(5) . .
O2B C8B N4B 125.1(5) . .
N4B C8B N3B 111.1(4) . .
O2C C8C N3C 124.7(5) . .
O2C C8C N4C 122.6(6) . .
N3C C8C N4C 112.7(5) . .
N4A C9A C10A 123.4(5) . .
C14A C9A N4A 116.4(5) . .
C14A C9A C10A 120.1(6) . .
N4B C9B C10B 123.1(8) . .
N4B C9B C14E 124(2) . .
C10E C9B N4B 124.6(16) . .
C10E C9B C14E 111(2) . .
C14B C9B N4B 113.6(9) . .
C14B C9B C10B 123.3(11) . .
N4C C9C C10C 123.4(5) . .
N4C C9C C14C 117.1(6) . .
C14C C9C C10C 119.4(6) . .
C11A C10A C9A 118.0(6) . .
C9B C10B C11B 112.5(13) . .
C11C C10C C9C 120.2(6) . .
C9B C10E C11E 132(3) . .
C12A C11A C10A 120.2(6) . .
C12B C11B C10B 123.0(13) . .
C10C C11C C12C 117.8(7) . .
C12E C11E C10E 114(3) . .
C11A C12A N6A 119.2(6) . .
C13A C12A N6A 119.5(7) . .
C13A C12A C11A 121.3(7) . .
C11B C12B N6B 120.2(15) . .
C11B C12B C13B 121.6(12) . .
C13B C12B N6B 118.0(12) . .
C11C C12C N6C 117.5(7) . .
C13C C12C N6C 120.0(6) . .
C13C C12C C11C 122.5(6) . .
C11E C12E N6E 124(3) . .
C11E C12E C13E 124(4) . .
C13E C12E N6E 112(4) . .
C12A C13A C14A 119.2(7) . .
C14B C13B C12B 117.6(12) . .
C14C C13C C12C 118.5(5) . .
C12E C13E C14E 121(4) . .
C9A C14A C13A 121.2(5) . .
C13B C14B C9B 121.6(15) . .
C13C C14C C9C 121.5(7) . .
C9B C14E C13E 116(4) . .
C16A C15A N1A 119.6(5) . .
C16A C15A C20A 119.1(5) . .
C20A C15A N1A 121.2(5) . .
C16B C15B N1B 120.1(5) . .
C16B C15B C20B 120.1(5) . .
C20B C15B N1B 119.8(5) . .
C16C C15C N1C 120.1(4) . .
C16C C15C C20C 120.0(4) . .
C20C C15C N1C 119.8(5) . .
C15A C16A N3A 119.3(5) . .
C17A C16A N3A 119.9(5) . .
C17A C16A C15A 120.9(5) . .
C15B C16B N3B 119.6(5) . .
C15B C16B C17B 119.5(5) . .
C17B C16B N3B 120.8(5) . .
C15C C16C N3C 120.5(5) . .
C15C C16C C17C 120.3(4) . .
C17C C16C N3C 119.2(5) . .
C18A C17A C16A 119.8(5) . .
C18B C17B C16B 120.2(5) . .
C18C C17C C16C 120.1(5) . .
O12A C18A C19A 115.8(5) . .
C17A C18A O12A 124.0(5) . .
C17A C18A C19A 120.2(5) . .
O12B C18B C19B 115.2(5) . .
C17B C18B O12B 124.0(5) . .
C17B C18B C19B 120.8(5) . .
O12C C18C C17C 123.1(5) . .
O12C C18C C19C 117.2(4) . .
C17C C18C C19C 119.7(4) . .
O7A C19A C18A 114.8(4) . .
C20A C19A O7A 125.6(5) . .
C20A C19A C18A 119.6(5) . .
O7B C19B C18B 117.0(5) . .
O7B C19B C20B 124.2(5) . .
C20B C19B C18B 118.8(5) . .
O7C C19C C18C 115.0(4) . .
O7C C19C C20C 125.7(5) . .
C20C C19C C18C 119.3(4) . .
C19A C20A C15A 120.3(5) . .
C19B C20B C15B 120.4(5) . .
C15C C20C C19C 120.6(5) . .
O7A C21A K1A 48.8(3) . .
O7A C21A C22A 111.3(4) . .
C22A C21A K1A 85.1(3) . .
O7B C21B C22B 107.9(5) . .
C22C C21C O7C 114.4(7) . .
C22F C21C O7C 113.0(9) . .
O8A C22A C21A 107.7(5) . .
O8B C22B K1B 51.8(3) . .
O8B C22B C21B 111.1(5) . .
C21B C22B K1B 87.3(4) . .
C21C C22C O8C 108.0(6) . .
O8C C22F K1C 59.9(8) . .
O8C C22F C21C 121.4(17) . .
C21C C22F K1C 91.9(9) . .
O8A C23A C24A 108.4(5) . .
O8B C23B K1B 56.8(6) . .
O8B C23B C24B 110.4(11) . .
C24B C23B K1B 84.9(9) . .
O8C C23C C24C 103.7(8) . .
O8B C23E C24E 102(2) . .
O8C C23F K1C 53.0(9) . .
C24C C23F K1C 88.7(13) . .
C24C C23F O8C 112(2) . .
O9A C24A C23A 108.0(5) . .
O9B C24B K1B 41.1(7) . .
O9B C24B C23B 106.3(13) . .
C23B C24B K1B 69.3(8) . .
O9C C24C C23C 110.2(7) . .
C23F C24C O9F 93.2(17) . .
O9E C24E C23E 106(2) . .
O9A C25A C26A 109.1(5) . .
O9B C25B C26B 107.2(11) . .
O9C C25C C26C 107.8(10) . .
O9E C25E C26E 110(2) . .
C26C C25F O9F 114(4) . .
O10A C26A C25A 109.6(4) . .
O10B C26B K1B 57.3(6) . .
O10B C26B C25B 109.3(10) . .
C25B C26B K1B 82.5(7) . .
O10C C26C C25C 112.7(8) . .
O10C C26C C25F 97(2) . .
C25E C26E O27E 113(3) . .
O10A C27A C28A 109.8(4) . .
O10A C27A K1D 166.7(3) . 2_666
C28A C27A K1D 83.5(3) . 2_666
O10B C27B C28B 108.9(8) . .
O10C C27C C28C 108.9(6) . .
O11A C28A C27A 107.7(4) . .
O11B C28B C27B 112.0(8) . .
C28E C28B O11E 117.4(14) . .
O11C C28C C27C 107.5(5) . .
C28B C28E O27E 111(3) . .
O11A C29A K1A 51.6(2) . .
O11A C29A C30A 108.9(4) . .
C30A C29A K1A 86.9(3) . .
O11B C29B K1B 57.5(4) . .
O11E C29B K1B 44.7(5) . .
O11E C29B C30B 125.2(8) . .
C30B C29B K1B 89.9(4) . .
C30B C29B O11B 103.8(6) . .
O11C C29C K1C 50.6(2) . .
O11C C29C C30C 109.3(4) . .
C30C C29C K1C 87.0(3) . .
O12A C30A C29A 108.8(4) . .
O12B C30B C29B 108.2(5) . .
O12C C30C C29C 108.8(4) . .
C27A K1D C23D 94.79(13) 2_666 .
C27A K1D C25D 85.25(14) 2_666 .
O7D K1D C27A 93.11(12) . 2_666
O7D K1D O9D 118.47(11) . .
O7D K1D O11D 115.51(10) . .
O7D K1D O37 98.96(11) . .
O7D K1D C22D 44.47(11) . .
O7D K1D C23D 82.81(12) . .
O7D K1D C25D 137.73(13) . .
O8D K1D C27A 88.59(12) . 2_666
O8D K1D O7D 60.15(10) . .
O8D K1D O9D 61.41(11) . .
O8D K1D O11D 156.99(11) . .
O8D K1D O37 78.00(10) . .
O8D K1D C22D 25.05(12) . .
O8D K1D C23D 23.84(13) . .
O8D K1D C25D 77.58(14) . .
O9D K1D C27A 67.85(11) . 2_666
O9D K1D O37 86.36(10) . .
O9D K1D C22D 84.60(12) . .
O9D K1D C23D 44.74(13) . .
O9D K1D C25D 24.69(12) . .
O10D K1D C27A 81.44(13) . 2_666
O10D K1D O7D 174.38(12) . .
O10D K1D O8D 120.75(11) . .
O10D K1D O9D 60.77(11) . .
O10D K1D O11D 61.25(11) . .
O10D K1D O12D 121.27(11) . .
O10D K1D O37 86.60(12) . .
O10D K1D C22D 138.62(13) . .
O10D K1D C23D 98.95(13) . .
O10D K1D C25D 43.59(13) . .
O11D K1D C27A 68.70(11) . 2_666
O11D K1D O9D 110.39(11) . .
O11D K1D O37 124.31(10) . .
O11D K1D C22D 159.97(13) . .
O11D K1D C23D 155.08(13) . .
O11D K1D C25D 103.18(14) . .
O12D K1D C27A 76.66(12) . 2_666
O12D K1D O7D 55.56(10) . .
O12D K1D O8D 112.46(11) . .
O12D K1D O9D 143.86(11) . .
O12D K1D O11D 60.05(11) . .
O12D K1D O37 128.81(11) . .
O12D K1D C22D 99.98(12) . .
O12D K1D C23D 136.30(13) . .
O12D K1D C25D 158.80(14) . .
O37 K1D C27A 154.20(11) . 2_666
O37 K1D C22D 68.07(12) . .
O37 K1D C23D 64.51(11) . .
O37 K1D C25D 70.48(12) . .
O38 K1D C27A 151.93(12) . 2_666
O38 K1D O7D 95.77(12) . .
O38 K1D O8D 118.86(12) . .
O38 K1D O9D 128.65(11) . .
O38 K1D O10D 88.49(12) . .
O38 K1D O11D 83.46(11) . .
O38 K1D O12D 86.58(11) . .
O38 K1D O37 49.21(9) . .
O38 K1D C22D 97.68(13) . .
O38 K1D C23D 112.70(13) . .
O38 K1D C25D 105.27(13) . .
C22D K1D C27A 107.21(13) . 2_666
C22D K1D C23D 41.11(14) . .
C22D K1D C25D 95.84(15) . .
C25D K1D C23D 55.37(15) . .
O35 S2 K1D 127.37(15) . .
O35 S2 O38 108.2(2) . .
O36 S2 K1D 122.07(18) . .
O36 S2 O35 109.0(2) . .
O36 S2 O37 111.0(2) . .
O36 S2 O38 109.4(2) . .
O37 S2 K1D 63.56(16) . .
O37 S2 O35 110.8(2) . .
O37 S2 O38 108.5(2) . .
O38 S2 K1D 45.04(13) . .
N6D O5D K1C 146.4(4) . 2_666
C19D O7D K1D 125.4(3) . .
C19D O7D C21D 116.7(4) . .
C21D O7D K1D 115.8(3) . .
C22D O8D K1D 99.7(3) . .
C23D O8D K1D 104.0(3) . .
C23D O8D C22D 112.3(4) . .
C24D O9D K1D 110.2(3) . .
C24D O9D C25D 113.8(4) . .
C25D O9D K1D 96.9(3) . .
C26D O10D K1D 118.4(3) . .
C26D O10D C27D 112.7(4) . .
C27D O10D K1D 118.4(3) . .
C28D O11D K1D 108.2(3) . .
C29D O11D K1D 104.0(3) . .
C29D O11D C28D 110.1(4) . .
C18D O12D K1D 125.2(3) . .
C18D O12D C30D 115.5(4) . .
C30D O12D K1D 118.6(3) . .
S2 O37 K1D 91.07(17) . .
S2 O38 K1D 111.06(17) . .
C1D N1D C15D 124.6(4) . .
C1D N2D C2D 127.9(4) . .
C8D N3D C16D 126.8(4) . .
C8D N4D C9D 126.8(4) . .
O3D N5D C5D 118.6(8) . .
O4D N5D O3D 124.5(6) . .
O4D N5D C5D 116.9(7) . .
O5D N6D C12D 116.9(5) . .
O6D N6D O5D 122.5(5) . .
O6D N6D C12D 120.6(5) . .
O1D C1D N1D 124.7(5) . .
O1D C1D N2D 124.5(4) . .
N1D C1D N2D 110.8(4) . .
N2D C2D C3D 124.7(5) . .
C7D C2D N2D 115.9(5) . .
C7D C2D C3D 119.3(5) . .
C4D C3D C2D 119.5(7) . .
C5D C4D C3D 120.3(7) . .
C4D C5D N5D 117.4(7) . .
C4D C5D C6D 121.6(6) . .
C6D C5D N5D 121.1(7) . .
C5D C6D C7D 118.4(7) . .
C2D C7D C6D 120.9(6) . .
O2D C8D N3D 123.7(5) . .
O2D C8D N4D 121.7(4) . .
N3D C8D N4D 114.5(5) . .
N4D C9D C14D 118.2(5) . .
C10D C9D N4D 122.5(5) . .
C10D C9D C14D 119.3(4) . .
C11D C10D C9D 120.4(5) . .
C10D C11D C12D 118.8(5) . .
C11D C12D N6D 117.9(5) . .
C13D C12D N6D 120.5(5) . .
C13D C12D C11D 121.6(5) . .
C12D C13D C14D 120.2(5) . .
C13D C14D C9D 119.6(5) . .
C16D C15D N1D 118.6(4) . .
C16D C15D C20D 121.1(5) . .
C20D C15D N1D 120.2(4) . .
N3D C16D C17D 120.7(4) . .
C15D C16D N3D 121.2(5) . .
C15D C16D C17D 118.1(4) . .
C18D C17D C16D 120.2(4) . .
C17D C18D O12D 123.1(4) . .
C17D C18D C19D 121.4(5) . .
C19D C18D O12D 115.5(4) . .
O7D C19D C18D 115.9(5) . .
O7D C19D C20D 125.4(4) . .
C20D C19D C18D 118.7(4) . .
C19D C20D C15D 120.4(4) . .
O7D C21D C22D 108.0(4) . .
O8D C22D K1D 55.2(2) . .
O8D C22D C21D 108.9(4) . .
C21D C22D K1D 90.3(3) . .
O8D C23D K1D 52.2(2) . .
O8D C23D C24D 107.8(4) . .
C24D C23D K1D 86.9(3) . .
O9D C24D C23D 113.6(4) . .
O9D C25D K1D 58.4(2) . .
O9D C25D C26D 108.3(5) . .
C26D C25D K1D 85.1(3) . .
O10D C26D C25D 109.0(5) . .
O10D C27D C28D 108.6(5) . .
O11D C28D C27D 109.3(4) . .
O11D C29D K1D 52.5(2) . .
O11D C29D C30D 109.4(4) . .
C30D C29D K1D 86.4(3) . .
O12D C30D C29D 108.2(4) . .
C31 N7 C32 121.2(6) . .
C31 N7 C33 121.5(6) . .
C32 N7 C33 116.8(6) . .
O39 C31 N7 125.4(7) . .
O31 S1 O33 109.0(2) . .
O32 S1 O31 110.8(4) . .
O32 S1 O33 109.1(3) . .
O32 S1 O34 109.7(3) . .
O34 S1 O31 109.3(3) . .
O34 S1 O33 109.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1A O1A 2.663(4) 2_766
K1A O2A 2.889(4) 2_766
K1A O4B 2.874(4) .
K1A O7A 2.806(4) .
K1A O8A 2.874(4) .
K1A O9A 2.968(4) .
K1A O10A 2.944(4) .
K1A O11A 2.856(4) .
K1A O12A 2.883(4) .
K1A C21A 3.540(6) .
K1A C29A 3.516(6) .
K1B O1B 2.620(5) 2_655
K1B O7B 2.761(4) .
K1B O8B 2.756(6) .
K1B O9B 2.587(15) .
K1B O9E 2.78(2) .
K1B O10B 2.957(6) .
K1B O11B 2.816(8) .
K1B O11E 2.534(10) .
K1B O12B 2.750(4) .
K1B O27E 2.57(6) .
K1B C23B 3.270(17) .
K1B C29B 3.319(7) .
K1C O1C 2.688(4) 2_665
K1C O2C 2.915(4) 2_665
K1C O7C 2.825(4) .
K1C O8C 2.840(5) .
K1C O9C 2.928(6) .
K1C O9F 2.88(2) .
K1C O10C 2.905(4) .
K1C O11C 2.820(4) .
K1C O12C 2.901(3) .
K1C C22F 3.258(18) .
K1C C23F 3.48(3) .
K1C O5D 2.948(4) 2_666
O1A K1A 2.663(4) 2_766
O1A C1A 1.234(6) .
O1B K1B 2.620(5) 2_655
O1B C1B 1.230(7) .
O1C K1C 2.687(4) 2_665
O1C C1C 1.220(7) .
O2A K1A 2.889(4) 2_766
O2A C8A 1.226(6) .
O2B C8B 1.206(6) .
O2C K1C 2.915(4) 2_665
O2C C8C 1.242(8) .
O3A N5A 1.215(8) .
O3B N5B 1.221(7) .
O3C N5C 1.252(11) .
O4A N5A 1.232(8) .
O4B N5B 1.226(6) .
O4C N5C 1.211(11) .
O5A N6A 1.217(11) .
O5B N6B 1.209(16) .
O5C N6C 1.242(9) .
O5E N6E 1.237(18) .
O6A N6A 1.229(9) .
O6B N6B 1.233(17) .
O6C N6C 1.237(8) .
O6E N6E 1.237(19) .
O7A C19A 1.382(7) .
O7A C21A 1.447(7) .
O7B C19B 1.372(7) .
O7B C21B 1.424(7) .
O7C C19C 1.377(5) .
O7C C21C 1.437(7) .
O8A C22A 1.407(8) .
O8A C23A 1.418(7) .
O8B C22B 1.402(7) .
O8B C23B 1.457(13) .
O8B C23E 1.48(3) .
O8C C22C 1.482(9) .
O8C C22F 1.28(2) .
O8C C23C 1.442(11) .
O8C C23F 1.49(2) .
O9A C24A 1.411(7) .
O9A C25A 1.416(8) .
O9B C24B 1.418(12) .
O9B C25B 1.422(6) .
O9C C24C 1.382(11) .
O9C C25C 1.384(14) .
O9E C24E 1.47(3) .
O9E C25E 1.43(3) .
O9F C24C 1.82(3) .
O9F C25F 1.49(6) .
O10A C26A 1.413(7) .
O10A C27A 1.438(6) .
O10B C26B 1.422(6) .
O10B C27B 1.423(6) .
O10C C26C 1.400(9) .
O10C C27C 1.393(8) .
O11A C28A 1.417(6) .
O11A C29A 1.428(7) .
O11B C28B 1.380(8) .
O11B C29B 1.480(7) .
O11C C28C 1.417(7) .
O11C C29C 1.419(7) .
O11E C28B 1.425(9) .
O11E C29B 1.375(8) .
O12A C18A 1.376(6) .
O12A C30A 1.444(6) .
O12B C18B 1.384(6) .
O12B C30B 1.427(7) .
O12C C18C 1.373(6) .
O12C C30C 1.422(7) .
O27E C26E 1.59(6) .
O27E C28E 1.34(7) .
N1A C1A 1.365(7) .
N1A C15A 1.424(6) .
N1B C1B 1.362(8) .
N1B C15B 1.425(7) .
N1C C1C 1.351(8) .
N1C C15C 1.437(6) .
N2A C1A 1.354(7) .
N2A C2A 1.390(7) .
N2B C1B 1.375(7) .
N2B C2B 1.389(7) .
N2C C1C 1.389(6) .
N2C C2C 1.385(8) .
N3A C8A 1.347(8) .
N3A C16A 1.453(7) .
N3B C8B 1.381(7) .
N3B C16B 1.405(7) .
N3C C8C 1.353(8) .
N3C C16C 1.436(6) .
N4A C8A 1.381(7) .
N4A C9A 1.395(8) .
N4B C8B 1.374(7) .
N4B C9B 1.391(8) .
N4C C8C 1.375(6) .
N4C C9C 1.374(8) .
N5A C5A 1.445(8) .
N5B C5B 1.461(7) .
N5C C5C 1.456(11) .
N6A C12A 1.454(10) .
N6B C12B 1.469(17) .
N6C C12C 1.476(9) .
N6E C12E 1.45(5) .
C1B K1B 3.527(7) 2_655
C2A C3A 1.390(8) .
C2A C7A 1.409(8) .
C2B C3B 1.385(8) .
C2B C7B 1.398(7) .
C2C C3C 1.403(9) .
C2C C7C 1.405(8) .
C3A C4A 1.377(8) .
C3B C4B 1.372(8) .
C3C C4C 1.367(10) .
C4A C5A 1.387(8) .
C4B C5B 1.390(7) .
C4C C5C 1.387(11) .
C5A C6A 1.379(9) .
C5B C6B 1.379(8) .
C5C C6C 1.397(11) .
C6A C7A 1.370(9) .
C6B C7B 1.363(9) .
C6C C7C 1.359(9) .
C9A C10A 1.405(7) .
C9A C14A 1.372(9) .
C9B C10B 1.412(18) .
C9B C10E 1.33(4) .
C9B C14B 1.383(18) .
C9B C14E 1.44(4) .
C9C C10C 1.409(10) .
C9C C14C 1.394(8) .
C10A C11A 1.395(10) .
C10B C11B 1.44(2) .
C10C C11C 1.391(9) .
C10E C11E 1.39(5) .
C11A C12A 1.382(11) .
C11B C12B 1.359(19) .
C11C C12C 1.404(9) .
C11E C12E 1.25(5) .
C12A C13A 1.359(9) .
C12B C13B 1.382(19) .
C12C C13C 1.390(10) .
C12E C13E 1.33(5) .
C13A C14A 1.378(9) .
C13B C14B 1.362(18) .
C13C C14C 1.363(9) .
C13E C14E 1.48(6) .
C15A C16A 1.388(8) .
C15A C20A 1.390(8) .
C15B C16B 1.386(8) .
C15B C20B 1.396(8) .
C15C C16C 1.375(8) .
C15C C20C 1.384(6) .
C16A C17A 1.385(7) .
C16B C17B 1.400(7) .
C16C C17C 1.390(7) .
C17A C18A 1.369(8) .
C17B C18B 1.378(8) .
C17C C18C 1.382(7) .
C18A C19A 1.404(7) .
C18B C19B 1.399(8) .
C18C C19C 1.406(8) .
C19A C20A 1.382(7) .
C19B C20B 1.394(8) .
C19C C20C 1.385(7) .
C21A C22A 1.477(8) .
C21B C22B 1.501(8) .
C21C C22C 1.389(12) .
C21C C22F 1.39(2) .
C23A C24A 1.505(9) .
C23B C24B 1.520(7) .
C23C C24C 1.541(14) .
C23E C24E 1.52(3) .
C23F C24C 1.33(3) .
C25A C26A 1.485(9) .
C25B C26B 1.516(7) .
C25C C26C 1.497(16) .
C25E C26E 1.44(3) .
C25F C26C 1.47(6) .
C27A C28A 1.503(8) .
C27A K1D 3.412(5) 2_666
C27B C28B 1.526(7) .
C27C C28C 1.512(9) .
C28B C28E 1.19(2) .
C29A C30A 1.477(7) .
C29B C30B 1.469(8) .
C29C C30C 1.500(7) .
K1D C27A 3.412(5) 2_666
K1D O7D 2.803(4) .
K1D O8D 2.783(4) .
K1D O9D 2.931(4) .
K1D O10D 2.713(4) .
K1D O11D 2.826(4) .
K1D O12D 2.782(3) .
K1D O37 3.077(4) .
K1D O38 2.605(4) .
K1D C22D 3.339(6) .
K1D C23D 3.419(5) .
K1D C25D 3.415(6) .
S2 O35 1.487(4) .
S2 O36 1.469(4) .
S2 O37 1.472(3) .
S2 O38 1.491(4) .
O1D C1D 1.211(6) .
O2D C8D 1.224(7) .
O3D N5D 1.248(10) .
O4D N5D 1.246(11) .
O5D K1C 2.948(4) 2_666
O5D N6D 1.241(7) .
O6D N6D 1.211(7) .
O7D C19D 1.376(6) .
O7D C21D 1.440(6) .
O8D C22D 1.434(7) .
O8D C23D 1.424(6) .
O9D C24D 1.414(7) .
O9D C25D 1.437(7) .
O10D C26D 1.415(7) .
O10D C27D 1.420(7) .
O11D C28D 1.427(7) .
O11D C29D 1.416(7) .
O12D C18D 1.400(6) .
O12D C30D 1.423(6) .
N1D C1D 1.373(6) .
N1D C15D 1.423(6) .
N2D C1D 1.381(7) .
N2D C2D 1.388(6) .
N3D C8D 1.360(6) .
N3D C16D 1.398(6) .
N4D C8D 1.375(7) .
N4D C9D 1.394(6) .
N5D C5D 1.454(8) .
N6D C12D 1.460(6) .
C2D C3D 1.397(8) .
C2D C7D 1.388(8) .
C3D C4D 1.378(9) .
C4D C5D 1.371(12) .
C5D C6D 1.377(10) .
C6D C7D 1.391(8) .
C9D C10D 1.391(8) .
C9D C14D 1.398(8) .
C10D C11D 1.385(7) .
C11D C12D 1.386(8) .
C12D C13D 1.354(8) .
C13D C14D 1.385(7) .
C15D C16D 1.386(7) .
C15D C20D 1.394(7) .
C16D C17D 1.421(7) .
C17D C18D 1.369(7) .
C18D C19D 1.398(7) .
C19D C20D 1.386(7) .
C21D C22D 1.497(7) .
C23D C24D 1.523(8) .
C25D C26D 1.491(9) .
C27D C28D 1.491(8) .
C29D C30D 1.512(8) .
O39 C31 1.234(9) .
N7 C31 1.333(8) .
N7 C32 1.440(8) .
N7 C33 1.451(8) .
S1 O31 1.479(5) .
S1 O32 1.448(5) .
S1 O33 1.485(4) .
S1 O34 1.472(5) .
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
K1A O1A C1A N1A -58.7(9) 2_766 .
K1A O1A C1A N2A 125.9(5) 2_766 .
K1A O2A C8A N3A 20.1(13) 2_766 .
K1A O2A C8A N4A -159.7(6) 2_766 .
K1A O4B N5B O3B 63.0(11) . .
K1A O4B N5B C5B -120.0(8) . .
K1A O7A C19A C18A 22.8(5) . .
K1A O7A C19A C20A -156.7(3) . .
K1A O7A C21A C22A 62.4(5) . .
K1A O8A C22A C21A 36.0(5) . .
K1A O8A C23A C24A -44.5(6) . .
K1A O9A C24A C23A -55.1(5) . .
K1A O9A C25A C26A 61.8(5) . .
K1A O10A C26A C25A 35.3(6) . .
K1A O10A C27A C28A -31.1(5) . .
K1A O10A C27A K1D 148.8(13) . 2_666
K1A O11A C28A C27A -67.5(4) . .
K1A O11A C29A C30A 69.8(4) . .
K1A O12A C18A C17A 160.2(3) . .
K1A O12A C18A C19A -22.3(5) . .
K1A O12A C30A C29A 29.1(5) . .
K1A C21A C22A O8A -25.5(4) . .
K1A C29A C30A O12A -21.1(4) . .
K1B O1B C1B N1B 93.3(6) 2_655 .
K1B O1B C1B N2B -86.1(6) 2_655 .
K1B O7B C19B C18B -9.1(7) . .
K1B O7B C19B C20B 172.7(4) . .
K1B O7B C21B C22B 21.0(6) . .
K1B O8B C22B C21B 68.4(6) . .
K1B O8B C23B C24B -69.0(13) . .
K1B O8B C23E C24E -63(2) . .
K1B O9B C24B C23B -26.7(16) . .
K1B O9B C25B C26B 16.5(18) . .
K1B O9E C24E C23E -40(3) . .
K1B O9E C25E C26E 36(3) . .
K1B O10B C26B C25B 67.1(11) . .
K1B O10B C27B C28B 26.3(11) . .
K1B O11B C28B O11E -51.8(10) . .
K1B O11B C28B C27B 64.3(8) . .
K1B O11B C28B C28E 42.6(15) . .
K1B O11B C29B O11E 55.3(10) . .
K1B O11B C29B C30B -80.9(5) . .
K1B O11E C28B O11B 91.2(16) . .
K1B O11E C28B C27B 10.4(17) . .
K1B O11E C28B C28E -13.4(19) . .
K1B O11E C29B O11B -99.5(14) . .
K1B O11E C29B C30B -44.2(13) . .
K1B O12B C18B C17B -170.3(4) . .
K1B O12B C18B C19B 10.2(7) . .
K1B O12B C30B C29B -8.3(6) . .
K1B O27E C26E C25E 39(5) . .
K1B O27E C28E C28B -1(6) . .
K1B C23B C24B O9B 18.4(12) . .
K1B C29B C30B O12B 6.1(5) . .
K1C O1C C1C N1C -63.8(8) 2_665 .
K1C O1C C1C N2C 120.2(5) 2_665 .
K1C O2C C8C N3C 7.5(14) 2_665 .
K1C O2C C8C N4C -172.5(7) 2_665 .
K1C O7C C19C C18C 22.2(6) . .
K1C O7C C19C C20C -155.2(4) . .
K1C O7C C21C C22C 57.7(6) . .
K1C O7C C21C C22F 1.9(14) . .
K1C O8C C22C C21C 37.3(8) . .
K1C O8C C22F C21C -72.0(18) . .
K1C O8C C23C C24C -47.1(9) . .
K1C O8C C23F C24C 70(2) . .
K1C O9C C24C O9F 72.2(11) . .
K1C O9C C24C C23C -54.8(10) . .
K1C O9C C24C C23F 7.2(19) . .
K1C O9C C25C C26C 59.9(13) . .
K1C O9F C24C O9C -65.4(8) . .
K1C O9F C24C C23C 12.4(16) . .
K1C O9F C24C C23F 60.4(13) . .
K1C O9F C25F C26C 45(5) . .
K1C O10C C26C C25C 33.2(11) . .
K1C O10C C26C C25F 63(2) . .
K1C O10C C27C C28C -35.6(6) . .
K1C O11C C28C C27C -65.0(6) . .
K1C O11C C29C C30C 68.9(4) . .
K1C O12C C18C C17C 159.1(4) . .
K1C O12C C18C C19C -21.9(6) . .
K1C O12C C30C C29C 29.0(5) . .
K1C C23F C24C O9C -5.6(15) . .
K1C C23F C24C O9F -44.9(9) . .
K1C C23F C24C C23C 92.0(9) . .
K1C C29C C30C O12C -21.4(4) . .
K1C O5D N6D O6D -6.6(12) 2_666 .
K1C O5D N6D C12D 172.6(5) 2_666 .
O3A N5A C5A C4A 164.1(6) . .
O3A N5A C5A C6A -12.3(10) . .
O3B N5B C5B C4B -9.2(8) . .
O3B N5B C5B C6B 169.9(5) . .
O3C N5C C5C C4C -6.4(13) . .
O3C N5C C5C C6C 172.3(8) . .
O4A N5A C5A C4A -17.1(9) . .
O4A N5A C5A C6A 166.5(6) . .
O4B N5B C5B C4B 173.6(5) . .
O4B N5B C5B C6B -7.3(8) . .
O4C N5C C5C C4C 176.1(9) . .
O4C N5C C5C C6C -5.2(13) . .
O5A N6A C12A C11A -169.5(10) . .
O5A N6A C12A C13A 11.9(14) . .
O5B N6B C12B C11B 177.6(14) . .
O5B N6B C12B C13B 1(2) . .
O5C N6C C12C C11C 0.3(11) . .
O5C N6C C12C C13C 179.8(8) . .
O5E N6E C12E C11E 179(5) . .
O5E N6E C12E C13E -1(7) . .
O6A N6A C12A C11A 6.8(14) . .
O6A N6A C12A C13A -171.7(9) . .
O6B N6B C12B C11B 0(2) . .
O6B N6B C12B C13B -176.1(15) . .
O6C N6C C12C C11C -177.3(7) . .
O6C N6C C12C C13C 2.2(11) . .
O6E N6E C12E C11E 12(7) . .
O6E N6E C12E C13E -168(5) . .
O7A C19A C20A C15A -178.6(4) . .
O7A C21A C22A O8A -67.4(6) . .
O7B C19B C20B C15B 175.9(5) . .
O7B C21B C22B K1B -15.0(4) . .
O7B C21B C22B O8B -62.0(7) . .
O7C C19C C20C C15C -179.7(5) . .
O7C C21C C22C O8C -64.5(7) . .
O7C C21C C22F K1C -1.6(11) . .
O7C C21C C22F O8C 54(2) . .
O8A C23A C24A O9A 65.9(6) . .
O8B C23B C24B K1B 51.7(10) . .
O8B C23B C24B O9B 70.0(18) . .
O8B C23E C24E O9E 64(3) . .
O8C C23C C24C O9C 66.8(11) . .
O8C C23C C24C O9F 20.1(17) . .
O8C C23C C24C C23F -42.5(14) . .
O8C C23F C24C O9C -54(3) . .
O8C C23F C24C O9F -94(2) . .
O8C C23F C24C C23C 43.2(15) . .
O9A C25A C26A O10A -65.8(6) . .
O9B C25B C26B K1B -10.0(11) . .
O9B C25B C26B O10B -61.4(17) . .
O9C C25C C26C O10C -63.4(14) . .
O9C C25C C26C C25F -129(5) . .
O9E C25E C26E O27E -47(4) . .
O9F C25F C26C O10C -70(4) . .
O9F C25F C26C C25C 52(4) . .
O10A C27A C28A O11A 66.7(5) . .
O10B C27B C28B O11B -61.1(12) . .
O10B C27B C28B O11E -25.3(16) . .
O10B C27B C28B C28E 57(4) . .
O10C C27C C28C O11C 68.3(7) . .
O11A C29A C30A O12A -68.5(5) . .
O11B C28B C28E O27E -30(4) . .
O11B C29B C30B O12B 62.5(7) . .
O11C C29C C30C O12C -67.6(6) . .
O11E C28B C28E O27E 8(4) . .
O11E C29B C30B O12B 35.5(11) . .
O12A C18A C19A O7A 0.6(6) . .
O12A C18A C19A C20A -179.9(4) . .
O12B C18B C19B O7B -0.6(7) . .
O12B C18B C19B C20B 177.7(5) . .
O12C C18C C19C O7C 0.8(7) . .
O12C C18C C19C C20C 178.4(5) . .
N1A C15A C16A N3A -5.7(6) . .
N1A C15A C16A C17A 174.8(4) . .
N1A C15A C20A C19A -176.3(4) . .
N1B C15B C16B N3B 0.3(8) . .
N1B C15B C16B C17B 176.3(5) . .
N1B C15B C20B C19B -174.3(5) . .
N1C C15C C16C N3C -4.3(8) . .
N1C C15C C16C C17C 174.8(5) . .
N1C C15C C20C C19C -177.5(5) . .
N2A C2A C3A C4A -179.4(6) . .
N2A C2A C7A C6A 179.9(6) . .
N2B C2B C3B C4B -175.1(6) . .
N2B C2B C7B C6B 175.5(6) . .
N2C C2C C3C C4C -176.4(6) . .
N2C C2C C7C C6C 177.0(6) . .
N3A C16A C17A C18A -178.4(4) . .
N3B C16B C17B C18B 174.2(5) . .
N3C C16C C17C C18C -178.5(5) . .
N4A C9A C10A C11A 178.9(6) . .
N4A C9A C14A C13A -179.4(6) . .
N4B C9B C10B C11B 178.3(10) . .
N4B C9B C10E C11E 175(3) . .
N4B C9B C14B C13B -177.9(11) . .
N4B C9B C14E C13E 174(3) . .
N4C C9C C10C C11C -176.3(6) . .
N4C C9C C14C C13C 176.4(6) . .
N5A C5A C6A C7A 177.4(6) . .
N5B C5B C6B C7B -179.1(6) . .
N5C C5C C6C C7C 179.7(7) . .
N6A C12A C13A C14A 177.1(7) . .
N6B C12B C13B C14B -177.4(13) . .
N6C C12C C13C C14C -177.9(6) . .
N6E C12E C13E C14E 179(4) . .
C1A N1A C15A C16A 102.5(6) . .
C1A N1A C15A C20A -81.3(7) . .
C1A N2A C2A C3A -30.9(10) . .
C1A N2A C2A C7A 151.6(6) . .
C1B N1B C15B C16B -139.0(6) . .
C1B N1B C15B C20B 39.6(8) . .
C1B N2B C2B C3B -17.6(9) . .
C1B N2B C2B C7B 166.0(6) . .
C1C N1C C15C C16C 100.3(6) . .
C1C N1C C15C C20C -82.8(7) . .
C1C N2C C2C C3C -24.6(9) . .
C1C N2C C2C C7C 159.3(5) . .
C2A N2A C1A O1A -5.3(10) . .
C2A N2A C1A N1A 178.9(6) . .
C2A C3A C4A C5A 1.2(9) . .
C2B N2B C1B K1B -50.6(7) . 2_655
C2B N2B C1B O1B -11.8(9) . .
C2B N2B C1B N1B 168.7(5) . .
C2B C3B C4B C5B -0.7(9) . .
C2C N2C C1C O1C -11.6(9) . .
C2C N2C C1C N1C 171.9(5) . .
C2C C3C C4C C5C -1.1(11) . .
C3A C2A C7A C6A 2.4(10) . .
C3A C4A C5A N5A -177.1(6) . .
C3A C4A C5A C6A -0.7(10) . .
C3B C2B C7B C6B -1.1(9) . .
C3B C4B C5B N5B 179.2(5) . .
C3B C4B C5B C6B 0.1(9) . .
C3C C2C C7C C6C 0.7(9) . .
C3C C4C C5C N5C -179.3(8) . .
C3C C4C C5C C6C 2.0(12) . .
C4A C5A C6A C7A 1.1(11) . .
C4B C5B C6B C7B 0.0(9) . .
C4C C5C C6C C7C -1.6(11) . .
C5A C6A C7A C2A -1.9(11) . .
C5B C6B C7B C2B 0.5(10) . .
C5C C6C C7C C2C 0.2(10) . .
C7A C2A C3A C4A -2.0(9) . .
C7B C2B C3B C4B 1.2(9) . .
C7C C2C C3C C4C -0.3(10) . .
C8A N3A C16A C15A -63.5(6) . .
C8A N3A C16A C17A 116.1(5) . .
C8A N4A C9A C10A 0.8(9) . .
C8A N4A C9A C14A -179.9(5) . .
C8B N3B C16B C15B -141.7(6) . .
C8B N3B C16B C17B 42.4(8) . .
C8B N4B C9B C10B 7.3(12) . .
C8B N4B C9B C10E -20.7(19) . .
C8B N4B C9B C14B -173.1(7) . .
C8B N4B C9B C14E 167(2) . .
C8C N3C C16C C15C -65.4(8) . .
C8C N3C C16C C17C 115.6(6) . .
C8C N4C C9C C10C -0.3(10) . .
C8C N4C C9C C14C -178.9(6) . .
C9A N4A C8A O2A -2.5(9) . .
C9A N4A C8A N3A 177.6(5) . .
C9A C10A C11A C12A 0.0(11) . .
C9B N4B C8B O2B 5.4(9) . .
C9B N4B C8B N3B -175.0(5) . .
C9B C10B C11B C12B 4(2) . .
C9B C10E C11E C12E 15(6) . .
C9C N4C C8C O2C -7.8(10) . .
C9C N4C C8C N3C 172.2(6) . .
C9C C10C C11C C12C -0.5(10) . .
C10A C9A C14A C13A -0.1(9) . .
C10A C11A C12A N6A -177.6(7) . .
C10A C11A C12A C13A 0.9(12) . .
C10B C9B C10E C11E 81(7) . .
C10B C9B C14B C13B 1.7(18) . .
C10B C9B C14E C13E -25(4) . .
C10B C11B C12B N6B 177.5(15) . .
C10B C11B C12B C13B -7(3) . .
C10C C9C C14C C13C -2.2(10) . .
C10C C11C C12C N6C 178.0(6) . .
C10C C11C C12C C13C -1.4(11) . .
C10E C9B C10B C11B -80(5) . .
C10E C9B C14B C13B 27(2) . .
C10E C9B C14E C13E 0(4) . .
C10E C11E C12E N6E 172(5) . .
C10E C11E C12E C13E -7(8) . .
C11A C12A C13A C14A -1.4(12) . .
C11B C12B C13B C14B 7(3) . .
C11C C12C C13C C14C 1.5(11) . .
C11E C12E C13E C14E -1(10) . .
C12A C13A C14A C9A 1.0(10) . .
C12B C13B C14B C9B -4(2) . .
C12C C13C C14C C9C 0.4(10) . .
C12E C13E C14E C9B 5(7) . .
C14A C9A C10A C11A -0.4(10) . .
C14B C9B C10B C11B -1.2(18) . .
C14B C9B C10E C11E -33(5) . .
C14B C9B C14E C13E 109(8) . .
C14C C9C C10C C11C 2.3(10) . .
C14E C9B C10B C11B 16(2) . .
C14E C9B C10E C11E -11(5) . .
C14E C9B C14B C13B -53(7) . .
C15A N1A C1A O1A 11.9(9) . .
C15A N1A C1A N2A -172.2(5) . .
C15A C16A C17A C18A 1.2(7) . .
C15B N1B C1B K1B 33.9(6) . 2_655
C15B N1B C1B O1B -7.1(9) . .
C15B N1B C1B N2B 172.3(5) . .
C15B C16B C17B C18B -1.7(8) . .
C15C N1C C1C O1C 15.9(8) . .
C15C N1C C1C N2C -167.7(4) . .
C15C C16C C17C C18C 2.5(9) . .
C16A N3A C8A O2A -14.4(8) . .
C16A N3A C8A N4A 165.4(5) . .
C16A C15A C20A C19A -0.2(7) . .
C16A C17A C18A O12A 178.1(4) . .
C16A C17A C18A C19A 0.7(7) . .
C16B N3B C8B O2B -0.4(9) . .
C16B N3B C8B N4B 180.0(5) . .
C16B C15B C20B C19B 4.3(9) . .
C16B C17B C18B O12B -175.7(5) . .
C16B C17B C18B C19B 3.8(8) . .
C16C N3C C8C O2C -9.9(9) . .
C16C N3C C8C N4C 170.1(5) . .
C16C C15C C20C C19C -0.7(8) . .
C16C C17C C18C O12C 178.8(5) . .
C16C C17C C18C C19C -0.2(9) . .
C17A C18A C19A O7A 178.2(4) . .
C17A C18A C19A C20A -2.2(7) . .
C17B C18B C19B O7B 179.9(5) . .
C17B C18B C19B C20B -1.8(9) . .
C17C C18C C19C O7C 179.9(5) . .
C17C C18C C19C C20C -2.5(8) . .
C18A O12A C30A C29A -178.8(4) . .
C18A C19A C20A C15A 2.0(7) . .
C18B O12B C30B C29B 179.9(5) . .
C18B C19B C20B C15B -2.2(9) . .
C18C O12C C30C C29C 178.8(5) . .
C18C C19C C20C C15C 3.0(8) . .
C19A O7A C21A K1A -154.4(5) . .
C19A O7A C21A C22A -92.1(6) . .
C19B O7B C21B C22B -167.4(5) . .
C19C O7C C21C C22C -97.4(6) . .
C19C O7C C21C C22F -153.2(13) . .
C20A C15A C16A N3A 178.1(4) . .
C20A C15A C16A C17A -1.4(7) . .
C20B C15B C16B N3B -178.3(5) . .
C20B C15B C16B C17B -2.3(8) . .
C20C C15C C16C N3C 178.9(5) . .
C20C C15C C16C C17C -2.1(9) . .
C21A O7A C19A C18A 172.6(4) . .
C21A O7A C19A C20A -6.9(7) . .
C21B O7B C19B C18B -180.0(5) . .
C21B O7B C19B C20B 1.9(8) . .
C21C O7C C19C C18C 173.3(6) . .
C21C O7C C19C C20C -4.1(9) . .
C22A O8A C23A C24A 173.0(5) . .
C22B O8B C23B K1B -107.5(5) . .
C22B O8B C23B C24B -176.5(11) . .
C22B O8B C23E C24E 175.8(16) . .
C22C O8C C22F K1C 117.9(8) . .
C22C O8C C22F C21C 45.8(14) . .
C22C O8C C23C C24C 174.5(7) . .
C22C O8C C23F K1C 161(2) . .
C22C O8C C23F C24C -128.9(17) . .
C22C C21C C22F K1C -105.0(10) . .
C22C C21C C22F O8C -49.6(17) . .
C22F O8C C22C C21C -40.0(12) . .
C22F O8C C23C C24C 124.2(18) . .
C22F O8C C23F K1C 103.9(14) . .
C22F O8C C23F C24C 174.3(19) . .
C22F C21C C22C O8C 36.1(11) . .
C23A O8A C22A C21A 179.7(5) . .
C23B O8B C22B K1B 101.9(9) . .
C23B O8B C22B C21B 170.3(9) . .
C23B O8B C23E C24E -110(5) . .
C23C O8C C22C C21C 177.4(8) . .
C23C O8C C22F K1C -172.4(17) . .
C23C O8C C22F C21C 115.5(17) . .
C23C O8C C23F K1C -117.9(9) . .
C23C O8C C23F C24C -47.6(18) . .
C23E O8B C22B K1B 126.4(17) . .
C23E O8B C22B C21B -165.3(16) . .
C23E O8B C23B K1B 138(4) . .
C23E O8B C23B C24B 69(4) . .
C23F O8C C22C C21C -122(2) . .
C23F O8C C22F K1C -107.0(15) . .
C23F O8C C22F C21C -179.0(18) . .
C23F O8C C23C C24C 37.5(15) . .
C24A O9A C25A C26A -171.0(5) . .
C24B O9B C25B C26B 169.0(13) . .
C24C O9C C25C C26C -171.4(10) . .
C24C O9F C25F C26C -77(4) . .
C24E O9E C25E C26E 177(2) . .
C25A O9A C24A C23A 179.2(5) . .
C25B O9B C24B K1B -154.8(18) . .
C25B O9B C24B C23B 178.5(14) . .
C25C O9C C24C O9F -55.8(14) . .
C25C O9C C24C C23C 177.3(11) . .
C25C O9C C24C C23F -120.7(19) . .
C25E O9E C24E C23E 179(2) . .
C25F O9F C24C O9C 62(3) . .
C25F O9F C24C C23C 140(3) . .
C25F O9F C24C C23F -172(3) . .
C26A O10A C27A C28A -168.8(4) . .
C26A O10A C27A K1D 11.1(16) . 2_666
C26B O10B C27B C28B -87.3(12) . .
C26C O10C C27C C28C -172.8(6) . .
C26E O27E C28E C28B -159(3) . .
C27A O10A C26A C25A 171.3(5) . .
C27B O10B C26B K1B 123.7(7) . .
C27B O10B C26B C25B -169.2(10) . .
C27B C28B C28E O27E -101(5) . .
C27C O10C C26C C25C 169.8(9) . .
C27C O10C C26C C25F -161(2) . .
C28A O11A C29A K1A 118.9(4) . .
C28A O11A C29A C30A -171.3(4) . .
C28B O11B C29B K1B -116.7(7) . .
C28B O11B C29B O11E -61.4(9) . .
C28B O11B C29B C30B 162.4(7) . .
C28B O11E C29B K1B 161.1(19) . .
C28B O11E C29B O11B 61.5(10) . .
C28B O11E C29B C30B 116.9(12) . .
C28C O11C C29C K1C 119.7(5) . .
C28C O11C C29C C30C -171.3(5) . .
C28E O27E C26E C25E -160(4) . .
C29A O11A C28A C27A 176.1(4) . .
C29B O11B C28B O11E 56.0(9) . .
C29B O11B C28B C27B 172.1(8) . .
C29B O11B C28B C28E 150.4(14) . .
C29B O11E C28B O11B -67.3(10) . .
C29B O11E C28B C27B -148.0(12) . .
C29B O11E C28B C28E -171.8(15) . .
C29C O11C C28C C27C 177.2(5) . .
C30A O12A C18A C17A 10.2(6) . .
C30A O12A C18A C19A -172.3(4) . .
C30B O12B C18B C17B 0.7(8) . .
C30B O12B C18B C19B -178.8(5) . .
C30C O12C C18C C17C 11.2(8) . .
C30C O12C C18C C19C -169.7(5) . .
K1D C27A C28A O11A -113.2(3) 2_666 .
K1D O7D C19D C18D -10.4(6) . .
K1D O7D C19D C20D 170.2(4) . .
K1D O7D C21D C22D 13.5(5) . .
K1D O8D C22D C21D 76.7(4) . .
K1D O8D C23D C24D -71.3(4) . .
K1D O9D C24D C23D -23.5(5) . .
K1D O9D C25D C26D -72.0(4) . .
K1D O10D C26D C25D -22.6(6) . .
K1D O10D C27D C28D 38.3(5) . .
K1D O11D C28D C27D 57.9(5) . .
K1D O11D C29D C30D -69.2(4) . .
K1D O12D C18D C17D -165.8(3) . .
K1D O12D C18D C19D 14.7(5) . .
K1D O12D C30D C29D -21.7(5) . .
K1D C23D C24D O9D 18.7(4) . .
K1D C25D C26D O10D 15.6(4) . .
K1D C29D C30D O12D 15.2(4) . .
O3D N5D C5D C4D 11.4(10) . .
O3D N5D C5D C6D -170.8(7) . .
O4D N5D C5D C4D -169.4(7) . .
O4D N5D C5D C6D 8.4(10) . .
O5D N6D C12D C11D -167.8(6) . .
O5D N6D C12D C13D 12.3(8) . .
O6D N6D C12D C11D 11.5(8) . .
O6D N6D C12D C13D -168.5(6) . .
O7D C19D C20D C15D -179.7(4) . .
O7D C21D C22D K1D -10.2(4) . .
O7D C21D C22D O8D -63.3(5) . .
O8D C23D C24D O9D 67.2(6) . .
O9D C25D C26D O10D 70.1(6) . .
O10D C27D C28D O11D -65.6(6) . .
O11D C29D C30D O12D 63.2(6) . .
O12D C18D C19D O7D -2.6(6) . .
O12D C18D C19D C20D 176.8(4) . .
O35 S2 O37 K1D 122.42(18) . .
O35 S2 O38 K1D -125.1(2) . .
O36 S2 O37 K1D -116.4(2) . .
O36 S2 O38 K1D 116.4(2) . .
O37 S2 O38 K1D -4.8(3) . .
O38 S2 O37 K1D 3.8(2) . .
N1D C15D C16D N3D -3.4(7) . .
N1D C15D C16D C17D 178.2(4) . .
N1D C15D C20D C19D -177.2(4) . .
N2D C2D C3D C4D 178.8(6) . .
N2D C2D C7D C6D -179.3(5) . .
N3D C16D C17D C18D 178.7(4) . .
N4D C9D C10D C11D -178.7(5) . .
N4D C9D C14D C13D 177.6(5) . .
N5D C5D C6D C7D -179.9(6) . .
N6D C12D C13D C14D -177.3(5) . .
C1D N1D C15D C16D 134.6(5) . .
C1D N1D C15D C20D -48.3(7) . .
C1D N2D C2D C3D 5.5(9) . .
C1D N2D C2D C7D -174.2(5) . .
C2D N2D C1D O1D -5.7(9) . .
C2D N2D C1D N1D 174.6(5) . .
C2D C3D C4D C5D 0.3(11) . .
C3D C2D C7D C6D 1.0(9) . .
C3D C4D C5D N5D 179.4(7) . .
C3D C4D C5D C6D 1.6(11) . .
C4D C5D C6D C7D -2.1(10) . .
C5D C6D C7D C2D 0.8(9) . .
C7D C2D C3D C4D -1.5(10) . .
C8D N3D C16D C15D 155.1(5) . .
C8D N3D C16D C17D -26.5(7) . .
C8D N4D C9D C10D 28.9(8) . .
C8D N4D C9D C14D -151.2(5) . .
C9D N4D C8D O2D -13.3(8) . .
C9D N4D C8D N3D 165.9(5) . .
C9D C10D C11D C12D 1.6(9) . .
C10D C9D C14D C13D -2.5(8) . .
C10D C11D C12D N6D 176.3(5) . .
C10D C11D C12D C13D -3.8(9) . .
C11D C12D C13D C14D 2.7(9) . .
C12D C13D C14D C9D 0.5(8) . .
C14D C9D C10D C11D 1.4(8) . .
C15D N1D C1D O1D 0.2(8) . .
C15D N1D C1D N2D 180.0(4) . .
C15D C16D C17D C18D -2.8(7) . .
C16D N3D C8D O2D 7.3(8) . .
C16D N3D C8D N4D -171.8(4) . .
C16D C15D C20D C19D -0.2(7) . .
C16D C17D C18D O12D -175.8(4) . .
C16D C17D C18D C19D 3.6(7) . .
C17D C18D C19D O7D 177.9(4) . .
C17D C18D C19D C20D -2.6(7) . .
C18D O12D C30D C29D 166.7(4) . .
C18D C19D C20D C15D 0.9(7) . .
C19D O7D C21D C22D 177.9(4) . .
C20D C15D C16D N3D 179.5(4) . .
C20D C15D C16D C17D 1.1(7) . .
C21D O7D C19D C18D -173.0(4) . .
C21D O7D C19D C20D 7.6(7) . .
C22D O8D C23D K1D -106.9(4) . .
C22D O8D C23D C24D -178.2(4) . .
C23D O8D C22D K1D 109.6(4) . .
C23D O8D C22D C21D -173.7(4) . .
C24D O9D C25D K1D -115.7(4) . .
C24D O9D C25D C26D 172.2(5) . .
C25D O9D C24D C23D 84.1(6) . .
C26D O10D C27D C28D -177.5(5) . .
C27D O10D C26D C25D -166.9(5) . .
C28D O11D C29D K1D -115.8(4) . .
C28D O11D C29D C30D 175.0(4) . .
C29D O11D C28D C27D 171.1(4) . .
C30D O12D C18D C17D 5.2(6) . .
C30D O12D C18D C19D -174.3(4) . .
C32 N7 C31 O39 -4.9(12) . .
C33 N7 C31 O39 -176.1(7) . .
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
1 0.000 0.000 0.000 1047.0 168.2
