#------------------------------------------------------------------------------
#$Date: 2017-09-30 06:01:18 +0300 (Sat, 30 Sep 2017) $
#$Revision: 201541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044365.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_7044365
loop_
_publ_author_name
'Hohloch, Stephan'
'Garner, Mary E.'
'Parker, Bernard F.'
'Arnold, John'
_publ_section_title
;
 New supporting ligands in actinide chemistry: tetramethyltetraazaannulene
 complexes with thorium and uranium
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02682J
_journal_year                    2017
_chemical_formula_sum            'C30 H42 K2 N4 O4'
_chemical_formula_weight         600.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-29 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.755(2)
_cell_length_b                   34.796(4)
_cell_length_c                   19.435(3)
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.17
_cell_volume                     12268(3)
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.459
_diffrn_reflns_theta_min         1.170
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+19.5485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7335
_reflns_number_total             11304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02682j2.cif
_cod_data_source_block           shelx_CCDC10
_cod_database_code               7044365
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_adp
_atom_site_refinement_flags_occupancy
C10 C 0.55960(18) 0.95696(8) 0.41301(18) 0.0201(7) Uani 1 1 d . . .
C10A C 0.51970(19) 0.71250(9) 0.40076(18) 0.0236(7) Uani 1 1 d . . .
C10B C 0.44251(18) 0.45949(8) 0.35243(18) 0.0211(7) Uani 1 1 d . . .
C10C C 0.35019(17) 0.20711(8) 0.14928(17) 0.0164(7) Uani 1 1 d . . .
C11 C 0.62168(17) 0.95774(8) 0.39936(17) 0.0186(7) Uani 1 1 d . . .
C11A C 0.59326(18) 0.71333(8) 0.41070(17) 0.0211(7) Uani 1 1 d . . .
C11B C 0.37910(18) 0.46059(8) 0.27484(18) 0.0215(7) Uani 1 1 d . . .
C11C C 0.35859(17) 0.20740(8) 0.22698(17) 0.0181(7) Uani 1 1 d . . .
C12 C 0.68911(18) 0.97150(8) 0.45856(17) 0.0218(7) Uani 1 1 d . . .
H12 H 0.7298 0.9727 0.4490 0.026 Uiso 1 1 calc R U .
C12A C 0.6501(2) 0.72722(9) 0.48209(19) 0.0270(8) Uani 1 1 d . . .
H12A H 0.6988 0.7282 0.4894 0.032 Uiso 1 1 calc R U .
C12B C 0.31262(18) 0.47440(9) 0.2666(2) 0.0245(7) Uani 1 1 d . . .
H12B H 0.2709 0.4757 0.2155 0.029 Uiso 1 1 calc R U .
C12C C 0.30105(17) 0.22187(8) 0.23714(18) 0.0205(7) Uani 1 1 d . . .
H12C H 0.3064 0.2227 0.2885 0.025 Uiso 1 1 calc R U .
C13 C 0.69843(18) 0.98338(9) 0.53072(19) 0.0240(8) Uani 1 1 d . . .
H13 H 0.7452 0.9922 0.5703 0.029 Uiso 1 1 calc R U .
C13A C 0.6375(2) 0.73951(9) 0.54227(19) 0.0315(9) Uani 1 1 d . . .
H13A H 0.6774 0.7487 0.5900 0.038 Uiso 1 1 calc R U .
C13B C 0.3054(2) 0.48638(9) 0.3308(2) 0.0291(8) Uani 1 1 d . . .
H13B H 0.2593 0.4953 0.3235 0.035 Uiso 1 1 calc R U .
C13C C 0.23604(18) 0.23512(8) 0.17388(19) 0.0226(7) Uani 1 1 d . . .
H13C H 0.1974 0.2446 0.1822 0.027 Uiso 1 1 calc R U .
C14 C 0.63923(19) 0.98233(8) 0.54492(18) 0.0235(8) Uani 1 1 d . . .
H14 H 0.6453 0.9903 0.5945 0.028 Uiso 1 1 calc R U .
C14A C 0.5675(2) 0.73849(9) 0.53325(19) 0.0316(9) Uani 1 1 d . . .
H14A H 0.5589 0.7468 0.5747 0.038 Uiso 1 1 calc R U .
C14B C 0.3659(2) 0.48521(9) 0.4050(2) 0.0281(8) Uani 1 1 d . . .
H14B H 0.3617 0.4935 0.4493 0.034 Uiso 1 1 calc R U .
C14C C 0.22777(18) 0.23446(8) 0.09935(19) 0.0224(7) Uani 1 1 d . . .
H14C H 0.1833 0.2434 0.0561 0.027 Uiso 1 1 calc R U .
C15 C 0.57088(18) 0.96960(8) 0.48644(18) 0.0213(7) Uani 1 1 d . . .
H15 H 0.5305 0.9695 0.4966 0.026 Uiso 1 1 calc R U .
C15A C 0.5098(2) 0.72529(9) 0.46318(19) 0.0277(8) Uani 1 1 d . . .
H15A H 0.4616 0.7249 0.4573 0.033 Uiso 1 1 calc R U .
C15B C 0.43286(19) 0.47194(9) 0.41494(19) 0.0247(8) Uani 1 1 d . . .
H15B H 0.4739 0.4713 0.4666 0.030 Uiso 1 1 calc R U .
C15C C 0.28398(17) 0.22086(8) 0.08709(18) 0.0206(7) Uani 1 1 d . . .
H15C H 0.2776 0.2208 0.0352 0.025 Uiso 1 1 calc R U .
C28 C 0.36916(18) 0.92303(9) 0.27633(18) 0.0221(7) Uani 1 1 d . . .
H28 H 0.3313 0.9114 0.2833 0.026 Uiso 1 1 calc R U .
C28A C 0.34701(18) 0.67800(9) 0.22946(19) 0.0236(7) Uani 1 1 d . . .
H28A H 0.3038 0.6658 0.2238 0.028 Uiso 1 1 calc R U .
C28B C 0.63329(18) 0.42627(9) 0.41263(18) 0.0229(7) Uani 1 1 d . . .
H28B H 0.6711 0.4145 0.4587 0.027 Uiso 1 1 calc R U .
C28C C 0.48323(17) 0.17093(8) 0.08790(17) 0.0185(7) Uani 1 1 d . . .
H28C H 0.4788 0.1581 0.0427 0.022 Uiso 1 1 calc R U .
C29 C 0.43410(17) 0.93149(8) 0.34688(18) 0.0184(7) Uani 1 1 d . . .
C29A C 0.40245(18) 0.68440(9) 0.30834(19) 0.0217(7) Uani 1 1 d . . .
C29B C 0.56684(18) 0.43281(9) 0.41440(18) 0.0215(7) Uani 1 1 d . . .
C29C C 0.41505(17) 0.17942(8) 0.08511(17) 0.0171(7) Uani 1 1 d . . .
C30 C 0.43348(19) 0.91847(9) 0.42084(18) 0.0261(8) Uani 1 1 d . . .
H30G H 0.4818 0.9078 0.4579 0.039 Uiso 1 1 calc R U .
H30H H 0.3956 0.8987 0.4074 0.039 Uiso 1 1 calc R U .
H30I H 0.4226 0.9404 0.4451 0.039 Uiso 1 1 calc R U .
C30A C 0.38992(19) 0.66465(9) 0.37120(19) 0.0261(8) Uani 1 1 d . . .
H30D H 0.4368 0.6544 0.4126 0.039 Uiso 1 1 calc R U .
H30E H 0.3546 0.6436 0.3472 0.039 Uiso 1 1 calc R U .
H30F H 0.3704 0.6833 0.3941 0.039 Uiso 1 1 calc R U .
C30B C 0.56478(19) 0.41639(9) 0.48564(19) 0.0285(8) Uani 1 1 d . . .
H30J H 0.5796 0.4362 0.5263 0.043 Uiso 1 1 calc R U .
H30K H 0.5988 0.3946 0.5064 0.043 Uiso 1 1 calc R U .
H30L H 0.5146 0.4077 0.4702 0.043 Uiso 1 1 calc R U .
C30C C 0.34657(17) 0.16487(9) 0.01276(17) 0.0228(7) Uani 1 1 d . . .
H30A H 0.3115 0.1548 0.0284 0.034 Uiso 1 1 calc R U .
H30B H 0.3604 0.1444 -0.0122 0.034 Uiso 1 1 calc R U .
H30C H 0.3237 0.1860 -0.0246 0.034 Uiso 1 1 calc R U .
C31 C 0.71661(18) 0.90756(9) 0.36440(18) 0.0244(7) Uani 1 1 d . . .
H31G H 0.7610 0.9226 0.3774 0.037 Uiso 1 1 calc R U .
H31H H 0.7200 0.8826 0.3430 0.037 Uiso 1 1 calc R U .
H31I H 0.7124 0.9036 0.4120 0.037 Uiso 1 1 calc R U .
C31A C 0.72183(18) 0.67231(9) 0.41585(18) 0.0265(8) Uani 1 1 d . . .
H31A H 0.7581 0.6931 0.4387 0.040 Uiso 1 1 calc R U .
H31B H 0.7436 0.6508 0.4018 0.040 Uiso 1 1 calc R U .
H31C H 0.7073 0.6637 0.4544 0.040 Uiso 1 1 calc R U .
C31B C 0.27203(17) 0.41848(9) 0.12934(19) 0.0252(8) Uani 1 1 d . . .
H31J H 0.2745 0.4100 0.1786 0.038 Uiso 1 1 calc R U .
H31K H 0.2589 0.3967 0.0930 0.038 Uiso 1 1 calc R U .
H31L H 0.2346 0.4386 0.1054 0.038 Uiso 1 1 calc R U .
C31C C 0.38388(18) 0.16159(9) 0.36879(18) 0.0236(7) Uani 1 1 d . . .
H31D H 0.3701 0.1805 0.3967 0.035 Uiso 1 1 calc R U .
H31E H 0.4029 0.1384 0.4011 0.035 Uiso 1 1 calc R U .
H31F H 0.3405 0.1550 0.3187 0.035 Uiso 1 1 calc R U .
C32 C 0.64916(17) 0.92898(8) 0.30352(18) 0.0196(7) Uani 1 1 d . . .
C32A C 0.65422(17) 0.68690(9) 0.34237(18) 0.0204(7) Uani 1 1 d . . .
C32B C 0.34681(17) 0.43427(8) 0.14627(18) 0.0194(7) Uani 1 1 d . . .
C32C C 0.44298(17) 0.17840(8) 0.35311(17) 0.0184(7) Uani 1 1 d . . .
C100 C 0.46396(19) 1.06216(10) 0.3524(2) 0.0307(8) Uani 1 1 d . . .
H100 H 0.4670 1.0368 0.3756 0.046 Uiso 1 1 calc R U .
H101 H 0.4171 1.0645 0.3033 0.046 Uiso 1 1 calc R U .
H102 H 0.4668 1.0821 0.3894 0.046 Uiso 1 1 calc R U .
C101 C 0.59290(18) 1.06540(9) 0.40585(18) 0.0243(8) Uani 1 1 d . . .
H10A H 0.5972 1.0414 0.4350 0.029 Uiso 1 1 calc R U .
H10B H 0.5975 1.0874 0.4403 0.029 Uiso 1 1 calc R U .
C102 C 0.65281(18) 1.06709(9) 0.38415(19) 0.0251(8) Uani 1 1 d . . .
H10C H 0.7014 1.0647 0.4322 0.030 Uiso 1 1 calc R U .
H10D H 0.6474 1.0454 0.3487 0.030 Uiso 1 1 calc R U .
C103 C 0.71329(19) 1.10922(10) 0.3395(2) 0.0346(9) Uani 1 1 d . . .
H10E H 0.7567 1.1089 0.3921 0.052 Uiso 1 1 calc R U .
H10F H 0.7094 1.1344 0.3151 0.052 Uiso 1 1 calc R U .
H10G H 0.7182 1.0891 0.3070 0.052 Uiso 1 1 calc R U .
C200 C 0.4109(3) 0.83521(13) 0.0853(2) 0.0599(13) Uani 1 1 d . . .
H20F H 0.4115 0.8587 0.0578 0.090 Uiso 1 1 calc R U .
H20G H 0.3763 0.8383 0.1057 0.090 Uiso 1 1 calc R U .
H20H H 0.3955 0.8135 0.0487 0.090 Uiso 1 1 calc R U .
C201 C 0.5349(3) 0.82172(12) 0.1270(2) 0.0568(13) Uani 1 1 d . . .
H20A H 0.5393 0.8451 0.1005 0.068 Uiso 1 1 calc R U .
H20B H 0.5177 0.8006 0.0880 0.068 Uiso 1 1 calc R U .
C202 C 0.6055(3) 0.81219(18) 0.1888(3) 0.092(2) Uani 1 1 d . . .
H200 H 0.6241 0.7913 0.1686 0.111 Uiso 1 1 calc R U .
H201 H 0.6373 0.8348 0.1962 0.111 Uiso 1 1 calc R U .
C203 C 0.6875(3) 0.79144(13) 0.3144(2) 0.0569(12) Uani 1 1 d . . .
H20C H 0.6854 0.7652 0.3317 0.085 Uiso 1 1 calc R U .
H20D H 0.7037 0.8091 0.3590 0.085 Uiso 1 1 calc R U .
H20E H 0.7224 0.7923 0.2940 0.085 Uiso 1 1 calc R U .
C300 C 0.4209(2) 0.56601(10) 0.3164(2) 0.0308(8) Uani 1 1 d . . .
H30Q H 0.4007 0.5899 0.3251 0.046 Uiso 1 1 calc R U .
H30R H 0.4711 0.5621 0.3598 0.046 Uiso 1 1 calc R U .
H30S H 0.3898 0.5443 0.3140 0.046 Uiso 1 1 calc R U .
C301 C 0.35189(19) 0.57484(10) 0.1791(2) 0.0304(8) Uani 1 1 d . . .
H30O H 0.3315 0.5994 0.1857 0.036 Uiso 1 1 calc R U .
H30P H 0.3182 0.5539 0.1756 0.036 Uiso 1 1 calc R U .
C302 C 0.3580(2) 0.57600(10) 0.1054(2) 0.0344(9) Uani 1 1 d . . .
H30M H 0.3786 0.5514 0.0990 0.041 Uiso 1 1 calc R U .
H30N H 0.3085 0.5794 0.0591 0.041 Uiso 1 1 calc R U .
C303 C 0.4032(2) 0.61324(10) 0.03675(19) 0.0314(8) Uani 1 1 d . . .
H300 H 0.4178 0.5897 0.0204 0.047 Uiso 1 1 calc R U .
H302 H 0.4376 0.6340 0.0430 0.047 Uiso 1 1 calc R U .
H301 H 0.3533 0.6205 -0.0034 0.047 Uiso 1 1 calc R U .
C400 C 0.3716(2) 0.36026(11) 0.3288(3) 0.0457(11) Uani 1 1 d . . .
H40C H 0.3182 0.3622 0.3080 0.069 Uiso 1 1 calc R U .
H40D H 0.3952 0.3841 0.3563 0.069 Uiso 1 1 calc R U .
H40E H 0.3909 0.3387 0.3657 0.069 Uiso 1 1 calc R U .
C401 C 0.3490(2) 0.32149(10) 0.2204(3) 0.0461(11) Uani 1 1 d . . .
H401 H 0.2965 0.3225 0.2070 0.055 Uiso 1 1 calc R U .
H400 H 0.3709 0.2978 0.2513 0.055 Uiso 1 1 calc R U .
C402 C 0.35448(19) 0.32046(10) 0.1469(2) 0.0399(10) Uani 1 1 d . . .
H40A H 0.3254 0.2986 0.1137 0.048 Uiso 1 1 calc R U .
H40B H 0.3340 0.3445 0.1168 0.048 Uiso 1 1 calc R U .
C403 C 0.4360(2) 0.31143(11) 0.0974(2) 0.0467(11) Uani 1 1 d . . .
H40F H 0.4133 0.2870 0.0722 0.070 Uiso 1 1 calc R U .
H40G H 0.4883 0.3112 0.1120 0.070 Uiso 1 1 calc R U .
H40H H 0.4112 0.3326 0.0608 0.070 Uiso 1 1 calc R U .
N10 N 0.49194(14) 0.94748(7) 0.34752(14) 0.0187(6) Uani 1 1 d . . .
N10A N 0.46326(15) 0.70333(7) 0.32593(15) 0.0231(6) Uani 1 1 d . . .
N10B N 0.50908(14) 0.45015(7) 0.35550(14) 0.0199(6) Uani 1 1 d . . .
N10C N 0.41301(14) 0.19716(7) 0.14415(14) 0.0182(6) Uani 1 1 d . . .
N11 N 0.60739(14) 0.94951(7) 0.32285(14) 0.0203(6) Uani 1 1 d . . .
N11A N 0.59876(14) 0.70387(7) 0.34413(15) 0.0203(6) Uani 1 1 d . . .
N11B N 0.39238(14) 0.45160(7) 0.21236(15) 0.0197(6) Uani 1 1 d . . .
N11C N 0.42865(14) 0.19736(7) 0.28854(14) 0.0183(6) Uani 1 1 d . . .
K1 K 0.5000 1.00039(3) 0.2500 0.0191(2) Uani 1 2 d S T P
K1A K 0.5000 0.75835(3) 0.2500 0.0270(2) Uani 1 2 d S T P
K1B K 0.5000 0.50298(3) 0.2500 0.0212(2) Uani 1 2 d S T P
K1C K 0.5000 0.25004(3) 0.2500 0.0192(2) Uani 1 2 d S T P
K2 K 0.5000 0.88999(3) 0.2500 0.0193(2) Uani 1 2 d S T P
K2A K 0.5000 0.64396(3) 0.2500 0.0169(2) Uani 1 2 d S T P
K2B K 0.5000 0.39088(3) 0.2500 0.0178(2) Uani 1 2 d S T P
K2C K 0.5000 0.13777(2) 0.2500 0.0161(2) Uani 1 2 d S T P
O100 O 0.52348(12) 1.06671(6) 0.33637(12) 0.0236(5) Uani 1 1 d . . .
O101 O 0.64911(12) 1.10238(6) 0.34596(13) 0.0273(5) Uani 1 1 d . . .
O200 O 0.48260(18) 0.82818(9) 0.14879(16) 0.0680(10) Uani 1 1 d . . .
O201 O 0.6182(2) 0.80216(16) 0.2556(2) 0.130(2) Uani 1 1 d . . .
O300 O 0.42260(12) 0.56860(6) 0.24407(13) 0.0286(5) Uani 1 1 d . . .
O301 O 0.40436(12) 0.60678(6) 0.10954(12) 0.0267(5) Uani 1 1 d . . .
O400 O 0.38659(13) 0.35426(6) 0.26613(15) 0.0335(6) Uani 1 1 d . . .
O401 O 0.42920(13) 0.31644(6) 0.16582(13) 0.0291(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C15 C10 N10 126.7(3) . .
C15 C10 C11 117.5(3) . .
N10 C10 C11 115.4(3) . .
C15 C10 K1 131.3(2) . .
N10 C10 K1 58.13(14) . .
C11 C10 K1 75.86(16) . .
N10A C10A C15A 125.2(3) . .
N10A C10A C11A 116.3(3) . .
C15A C10A C11A 118.0(3) . .
N10A C10A K1A 59.08(15) . .
C15A C10A K1A 129.2(2) . .
C11A C10A K1A 76.56(17) . .
N10B C10B C15B 126.5(3) . .
N10B C10B C11B 115.7(3) . .
C15B C10B C11B 117.3(3) . .
N10B C10B K1B 57.86(14) . .
C15B C10B K1B 131.2(2) . .
C11B C10B K1B 76.14(17) . .
N10C C10C C15C 125.5(3) . .
N10C C10C C11C 115.9(3) . .
C15C C10C C11C 118.2(3) . .
N10C C10C K1C 59.07(14) . .
C15C C10C K1C 129.46(19) . .
C11C C10C K1C 76.27(17) . .
C12 C11 N11 123.8(3) . .
C12 C11 C10 119.0(3) . .
N11 C11 C10 116.6(3) . .
C12 C11 K1 129.3(2) . .
N11 C11 K1 56.92(15) . .
C10 C11 K1 77.84(17) . .
N11A C11A C12A 126.3(3) . .
N11A C11A C10A 115.5(3) . .
C12A C11A C10A 117.8(3) . .
N11A C11A K1A 59.24(15) . .
C12A C11A K1A 128.5(2) . .
C10A C11A K1A 77.21(17) . .
C12B C11B N11B 125.2(3) . .
C12B C11B C10B 118.6(3) . .
N11B C11B C10B 115.8(3) . .
C12B C11B K1B 129.8(2) . .
N11B C11B K1B 57.67(15) . .
C10B C11B K1B 77.42(17) . .
C12C C11C N11C 124.8(3) . .
C12C C11C C10C 118.5(3) . .
N11C C11C C10C 116.1(3) . .
C12C C11C K1C 128.2(2) . .
N11C C11C K1C 58.97(14) . .
C10C C11C K1C 77.23(17) . .
C13 C12 C11 121.9(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C13A C12A C11A 122.0(3) . .
C13A C12A H12A 119.0 . .
C11A C12A H12A 119.0 . .
C13B C12B C11B 122.1(3) . .
C13B C12B H12B 118.9 . .
C11B C12B H12B 118.9 . .
C13C C12C C11C 121.6(3) . .
C13C C12C H12C 119.2 . .
C11C C12C H12C 119.2 . .
C12 C13 C14 119.6(3) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C14A C13A C12A 120.3(3) . .
C14A C13A H13A 119.8 . .
C12A C13A H13A 119.8 . .
C14B C13B C12B 119.4(3) . .
C14B C13B H13B 120.3 . .
C12B C13B H13B 120.3 . .
C14C C13C C12C 119.8(3) . .
C14C C13C H13C 120.1 . .
C12C C13C H13C 120.1 . .
C13 C14 C15 119.8(3) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C13A C14A C15A 119.3(3) . .
C13A C14A H14A 120.3 . .
C15A C14A H14A 120.3 . .
C13B C14B C15B 119.8(3) . .
C13B C14B H14B 120.1 . .
C15B C14B H14B 120.1 . .
C13C C14C C15C 120.3(3) . .
C13C C14C H14C 119.9 . .
C15C C14C H14C 119.9 . .
C14 C15 C10 122.2(3) . .
C14 C15 H15 118.9 . .
C10 C15 H15 118.9 . .
C14A C15A C10A 122.5(3) . .
C14A C15A H15A 118.8 . .
C10A C15A H15A 118.8 . .
C14B C15B C10B 122.8(3) . .
C14B C15B H15B 118.6 . .
C10B C15B H15B 118.6 . .
C14C C15C C10C 121.6(3) . .
C14C C15C H15C 119.2 . .
C10C C15C H15C 119.2 . .
C29 C28 C32 130.8(3) . 2_655
C29 C28 K2 75.34(17) . .
C32 C28 K2 71.14(17) 2_655 .
C29 C28 H28 114.6 . .
C32 C28 H28 114.6 2_655 .
K2 C28 H28 133.8 . .
C29A C28A C32A 130.3(3) . 2_655
C29A C28A K2A 72.00(17) . .
C32A C28A K2A 75.40(18) 2_655 .
C29A C28A H28A 114.8 . .
C32A C28A H28A 114.8 2_655 .
K2A C28A H28A 131.9 . .
C29B C28B C32B 131.0(3) . 2_655
C29B C28B K2B 72.94(17) . .
C32B C28B K2B 74.64(17) 2_655 .
C29B C28B H28B 114.5 . .
C32B C28B H28B 114.5 2_655 .
K2B C28B H28B 132.4 . .
C29C C28C C32C 131.0(3) . 2_655
C29C C28C K2C 75.13(16) . .
C32C C28C K2C 73.37(16) 2_655 .
C29C C28C H28C 114.5 . .
C32C C28C H28C 114.5 2_655 .
K2C C28C H28C 130.9 . .
N10 C29 C28 122.2(3) . .
N10 C29 C30 123.1(3) . .
C28 C29 C30 114.6(3) . .
N10 C29 K2 62.80(15) . .
C28 C29 K2 79.11(17) . .
C30 C29 K2 129.4(2) . .
N10A C29A C28A 122.2(3) . .
N10A C29A C30A 122.1(3) . .
C28A C29A C30A 115.4(3) . .
N10A C29A K2A 66.85(16) . .
C28A C29A K2A 82.20(18) . .
C30A C29A K2A 118.89(19) . .
N10B C29B C28B 122.2(3) . .
N10B C29B C30B 122.8(3) . .
C28B C29B C30B 114.9(3) . .
N10B C29B K2B 64.55(15) . .
C28B C29B K2B 81.68(18) . .
C30B C29B K2B 123.8(2) . .
N10C C29C C28C 121.0(3) . .
N10C C29C C30C 123.3(3) . .
C28C C29C C30C 115.6(3) . .
N10C C29C K2C 64.61(15) . .
C28C C29C K2C 79.13(16) . .
C30C C29C K2C 126.54(18) . .
C29 C30 H30G 109.5 . .
C29 C30 H30H 109.5 . .
H30G C30 H30H 109.5 . .
C29 C30 H30I 109.5 . .
H30G C30 H30I 109.5 . .
H30H C30 H30I 109.5 . .
C29A C30A H30D 109.5 . .
C29A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C29A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C29B C30B H30J 109.5 . .
C29B C30B H30K 109.5 . .
H30J C30B H30K 109.5 . .
C29B C30B H30L 109.5 . .
H30J C30B H30L 109.5 . .
H30K C30B H30L 109.5 . .
C29C C30C H30A 109.5 . .
C29C C30C H30B 109.5 . .
H30A C30C H30B 109.5 . .
C29C C30C H30C 109.5 . .
H30A C30C H30C 109.5 . .
H30B C30C H30C 109.5 . .
C32 C31 H31G 109.5 . .
C32 C31 H31H 109.5 . .
H31G C31 H31H 109.5 . .
C32 C31 H31I 109.5 . .
H31G C31 H31I 109.5 . .
H31H C31 H31I 109.5 . .
C32A C31A H31A 109.5 . .
C32A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C32A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C32B C31B H31J 109.5 . .
C32B C31B H31K 109.5 . .
H31J C31B H31K 109.5 . .
C32B C31B H31L 109.5 . .
H31J C31B H31L 109.5 . .
H31K C31B H31L 109.5 . .
C32C C31C H31D 109.5 . .
C32C C31C H31E 109.5 . .
H31D C31C H31E 109.5 . .
C32C C31C H31F 109.5 . .
H31D C31C H31F 109.5 . .
H31E C31C H31F 109.5 . .
N11 C32 C28 121.9(3) . 2_655
N11 C32 C31 122.1(3) . .
C28 C32 C31 115.8(3) 2_655 .
N11 C32 K2 68.83(17) . .
C28 C32 K2 82.80(18) 2_655 .
C31 C32 K2 116.38(19) . .
N11A C32A C28A 121.9(3) . 2_655
N11A C32A C31A 123.2(3) . .
C28A C32A C31A 114.7(3) 2_655 .
N11A C32A K2A 64.54(16) . .
C28A C32A K2A 79.04(18) 2_655 .
C31A C32A K2A 126.07(19) . .
N11B C32B C28B 121.6(3) . 2_655
N11B C32B C31B 123.4(3) . .
C28B C32B C31B 114.8(3) 2_655 .
N11B C32B K2B 65.00(16) . .
C28B C32B K2B 80.00(18) 2_655 .
C31B C32B K2B 124.20(19) . .
N11C C32C C28C 121.0(3) . 2_655
N11C C32C C31C 123.6(3) . .
C28C C32C C31C 115.3(3) 2_655 .
N11C C32C K2C 66.12(15) . .
C28C C32C K2C 80.72(16) 2_655 .
C31C C32C K2C 123.41(18) . .
O100 C100 H100 109.5 . .
O100 C100 H101 109.5 . .
H100 C100 H101 109.5 . .
O100 C100 H102 109.5 . .
H100 C100 H102 109.5 . .
H101 C100 H102 109.5 . .
O100 C101 C102 109.2(2) . .
O100 C101 K1 47.27(13) . .
C102 C101 K1 88.02(18) . .
O100 C101 H10A 109.8 . .
C102 C101 H10A 109.8 . .
K1 C101 H10A 78.9 . .
O100 C101 H10B 109.8 . .
C102 C101 H10B 109.8 . .
K1 C101 H10B 156.0 . .
H10A C101 H10B 108.3 . .
O101 C102 C101 109.9(3) . .
O101 C102 H10C 109.7 . .
C101 C102 H10C 109.7 . .
O101 C102 H10D 109.7 . .
C101 C102 H10D 109.7 . .
H10C C102 H10D 108.2 . .
O101 C103 H10E 109.5 . .
O101 C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
O101 C103 H10G 109.5 . .
H10E C103 H10G 109.5 . .
H10F C103 H10G 109.5 . .
O200 C200 H20F 109.5 . .
O200 C200 H20G 109.5 . .
H20F C200 H20G 109.5 . .
O200 C200 H20H 109.5 . .
H20F C200 H20H 109.5 . .
H20G C200 H20H 109.5 . .
O200 C201 C202 115.5(4) . .
O200 C201 H20A 108.4 . .
C202 C201 H20A 108.4 . .
O200 C201 H20B 108.4 . .
C202 C201 H20B 108.4 . .
H20A C201 H20B 107.5 . .
O201 C202 C201 124.1(5) . .
O201 C202 K1A 49.1(3) . .
C201 C202 K1A 81.5(3) . .
O201 C202 H200 106.3 . .
C201 C202 H200 106.3 . .
K1A C202 H200 99.7 . .
O201 C202 H201 106.3 . .
C201 C202 H201 106.3 . .
K1A C202 H201 148.9 . .
H200 C202 H201 106.4 . .
O201 C203 H20C 109.5 . .
O201 C203 H20D 109.5 . .
H20C C203 H20D 109.5 . .
O201 C203 H20E 109.5 . .
H20C C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
O300 C300 H30Q 109.5 . .
O300 C300 H30R 109.5 . .
H30Q C300 H30R 109.5 . .
O300 C300 H30S 109.5 . .
H30Q C300 H30S 109.5 . .
H30R C300 H30S 109.5 . .
O300 C301 C302 109.0(3) . .
O300 C301 H30O 109.9 . .
C302 C301 H30O 109.9 . .
O300 C301 H30P 109.9 . .
C302 C301 H30P 109.9 . .
H30O C301 H30P 108.3 . .
O301 C302 C301 109.6(3) . .
O301 C302 H30M 109.7 . .
C301 C302 H30M 109.7 . .
O301 C302 H30N 109.7 . .
C301 C302 H30N 109.7 . .
H30M C302 H30N 108.2 . .
O301 C303 H300 109.5 . .
O301 C303 H302 109.5 . .
H300 C303 H302 109.5 . .
O301 C303 H301 109.5 . .
H300 C303 H301 109.5 . .
H302 C303 H301 109.5 . .
O400 C400 H40C 109.5 . .
O400 C400 H40D 109.5 . .
H40C C400 H40D 109.5 . .
O400 C400 H40E 109.5 . .
H40C C400 H40E 109.5 . .
H40D C400 H40E 109.5 . .
O400 C401 C402 110.1(3) . .
O400 C401 H401 109.6 . .
C402 C401 H401 109.6 . .
O400 C401 H400 109.6 . .
C402 C401 H400 109.6 . .
H401 C401 H400 108.1 . .
O401 C402 C401 109.8(3) . .
O401 C402 H40A 109.7 . .
C401 C402 H40A 109.7 . .
O401 C402 H40B 109.7 . .
C401 C402 H40B 109.7 . .
H40A C402 H40B 108.2 . .
O401 C403 H40F 109.5 . .
O401 C403 H40G 109.5 . .
H40F C403 H40G 109.5 . .
O401 C403 H40H 109.5 . .
H40F C403 H40H 109.5 . .
H40G C403 H40H 109.5 . .
C29 N10 C10 127.9(3) . .
C29 N10 K1 130.3(2) . .
C10 N10 K1 95.77(17) . .
C29 N10 K2 92.60(17) . .
C10 N10 K2 114.68(18) . .
K1 N10 K2 88.15(7) . .
C29A N10A C10A 127.0(3) . .
C29A N10A K1A 133.9(2) . .
C10A N10A K1A 95.13(18) . .
C29A N10A K2A 88.09(18) . .
C10A N10A K2A 113.99(19) . .
K1A N10A K2A 90.75(7) . .
C29B N10B C10B 127.0(3) . .
C29B N10B K1B 131.6(2) . .
C10B N10B K1B 96.16(17) . .
C29B N10B K2B 90.45(17) . .
C10B N10B K2B 114.89(18) . .
K1B N10B K2B 89.45(7) . .
C29C N10C C10C 127.0(3) . .
C29C N10C K1C 133.6(2) . .
C10C N10C K1C 94.50(16) . .
C29C N10C K2C 90.67(17) . .
C10C N10C K2C 114.38(17) . .
K1C N10C K2C 89.40(7) . .
C32 N11 C11 126.1(3) . .
C32 N11 K1 135.4(2) . .
C11 N11 K1 96.89(17) . .
C32 N11 K2 85.89(18) . .
C11 N11 K2 112.72(18) . .
K1 N11 K2 88.19(8) . .
C32A N11A C11A 126.9(3) . .
C32A N11A K1A 132.6(2) . .
C11A N11A K1A 94.85(18) . .
C32A N11A K2A 91.17(18) . .
C11A N11A K2A 114.09(19) . .
K1A N11A K2A 90.35(8) . .
C32B N11B C11B 126.6(3) . .
C32B N11B K1B 133.1(2) . .
C11B N11B K1B 95.93(17) . .
C32B N11B K2B 90.73(17) . .
C11B N11B K2B 113.27(18) . .
K1B N11B K2B 88.82(8) . .
C32C N11C C11C 126.6(3) . .
C32C N11C K1C 135.1(2) . .
C11C N11C K1C 94.33(16) . .
C32C N11C K2C 88.88(17) . .
C11C N11C K2C 114.30(17) . .
K1C N11C K2C 89.77(7) . .
N11 K1 N11 96.30(11) . 2_655
N11 K1 N10 59.60(8) . .
N11 K1 N10 66.29(8) 2_655 .
N11 K1 N10 66.29(8) . 2_655
N11 K1 N10 59.60(8) 2_655 2_655
N10 K1 N10 94.23(10) . 2_655
N11 K1 O100 112.32(7) . .
N11 K1 O100 137.58(7) 2_655 .
N10 K1 O100 101.30(7) . .
N10 K1 O100 160.80(7) 2_655 .
N11 K1 O100 137.58(7) . 2_655
N11 K1 O100 112.32(7) 2_655 2_655
N10 K1 O100 160.80(7) . 2_655
N10 K1 O100 101.31(7) 2_655 2_655
O100 K1 O100 66.17(9) . 2_655
N11 K1 C11 26.19(7) . .
N11 K1 C11 105.51(8) 2_655 .
N10 K1 C11 47.71(8) . .
N10 K1 C11 91.74(8) 2_655 .
O100 K1 C11 90.45(7) . .
O100 K1 C11 141.55(7) 2_655 .
N11 K1 C11 105.51(8) . 2_655
N11 K1 C11 26.19(7) 2_655 2_655
N10 K1 C11 91.74(8) . 2_655
N10 K1 C11 47.71(8) 2_655 2_655
O100 K1 C11 141.55(7) . 2_655
O100 K1 C11 90.45(7) 2_655 2_655
C11 K1 C11 123.67(11) . 2_655
N11 K1 C10 91.95(8) . 2_655
N11 K1 C10 47.91(8) 2_655 2_655
N10 K1 C10 104.42(8) . 2_655
N10 K1 C10 26.10(8) 2_655 2_655
O100 K1 C10 151.21(7) . 2_655
O100 K1 C10 85.57(7) 2_655 2_655
C11 K1 C10 116.51(8) . 2_655
C11 K1 C10 26.30(8) 2_655 2_655
N11 K1 C10 47.91(8) . .
N11 K1 C10 91.95(8) 2_655 .
N10 K1 C10 26.10(8) . .
N10 K1 C10 104.42(8) 2_655 .
O100 K1 C10 85.57(7) . .
O100 K1 C10 151.21(7) 2_655 .
C11 K1 C10 26.30(8) . .
C11 K1 C10 116.51(8) 2_655 .
C10 K1 C10 123.04(11) 2_655 .
N11 K1 C100 112.58(8) . 2_655
N11 K1 C100 119.83(8) 2_655 2_655
N10 K1 C100 171.49(8) . 2_655
N10 K1 C100 84.84(8) 2_655 2_655
O100 K1 C100 78.12(8) . 2_655
O100 K1 C100 25.70(7) 2_655 2_655
C11 K1 C100 123.81(8) . 2_655
C11 K1 C100 93.85(8) 2_655 2_655
C10 K1 C100 78.32(8) 2_655 2_655
C10 K1 C100 146.35(9) . 2_655
N11 K1 C101 148.96(7) . 2_655
N11 K1 C101 90.15(8) 2_655 2_655
N10 K1 C101 147.96(8) . 2_655
N10 K1 C101 91.66(7) 2_655 2_655
O100 K1 C101 81.17(7) . 2_655
O100 K1 C101 22.22(7) 2_655 2_655
C11 K1 C101 163.44(8) . 2_655
C11 K1 C101 69.48(7) 2_655 2_655
C10 K1 C101 70.17(7) 2_655 2_655
C10 K1 C101 162.45(8) . 2_655
C100 K1 C101 40.54(8) 2_655 2_655
N11A K1A N11A 92.38(11) . 2_655
N11A K1A N10A 58.04(8) . .
N11A K1A N10A 64.06(8) 2_655 .
N11A K1A N10A 64.06(8) . 2_655
N11A K1A N10A 58.04(8) 2_655 2_655
N10A K1A N10A 91.43(11) . 2_655
N11A K1A O201 138.43(11) . 2_655
N11A K1A O201 89.63(11) 2_655 2_655
N10A K1A O201 86.25(13) . 2_655
N10A K1A O201 144.44(10) 2_655 2_655
N11A K1A O201 89.63(11) . .
N11A K1A O201 138.43(11) 2_655 .
N10A K1A O201 144.44(10) . .
N10A K1A O201 86.25(13) 2_655 .
O201 K1A O201 115.2(2) 2_655 .
N11A K1A O200 107.84(8) . 2_655
N11A K1A O200 143.31(8) 2_655 2_655
N10A K1A O200 100.76(7) . 2_655
N10A K1A O200 158.61(9) 2_655 2_655
O201 K1A O200 54.90(11) 2_655 2_655
O201 K1A O200 73.58(13) . 2_655
N11A K1A O200 143.31(8) . .
N11A K1A O200 107.84(8) 2_655 .
N10A K1A O200 158.61(9) . .
N10A K1A O200 100.76(7) 2_655 .
O201 K1A O200 73.58(13) 2_655 .
O201 K1A O200 54.89(11) . .
O200 K1A O200 73.65(10) 2_655 .
N11A K1A C11A 102.50(8) . 2_655
N11A K1A C11A 25.91(7) 2_655 2_655
N10A K1A C11A 89.37(8) . 2_655
N10A K1A C11A 47.32(8) 2_655 2_655
O201 K1A C11A 97.14(10) 2_655 2_655
O201 K1A C11A 113.85(10) . 2_655
O200 K1A C11A 148.89(9) 2_655 2_655
O200 K1A C11A 86.20(8) . 2_655
N11A K1A C11A 25.91(7) . .
N11A K1A C11A 102.50(8) 2_655 .
N10A K1A C11A 47.32(8) . .
N10A K1A C11A 89.37(8) 2_655 .
O201 K1A C11A 113.85(10) 2_655 .
O201 K1A C11A 97.14(9) . .
O200 K1A C11A 86.20(8) 2_655 .
O200 K1A C11A 148.89(9) . .
C11A K1A C11A 120.88(11) 2_655 .
N11A K1A C10A 47.03(8) . .
N11A K1A C10A 89.29(8) 2_655 .
N10A K1A C10A 25.79(8) . .
N10A K1A C10A 101.57(8) 2_655 .
O201 K1A C10A 91.52(11) 2_655 .
O201 K1A C10A 120.69(9) . .
O200 K1A C10A 83.28(7) 2_655 .
O200 K1A C10A 156.83(8) . .
C11A K1A C10A 113.73(8) 2_655 .
C11A K1A C10A 26.24(8) . .
N11A K1A C10A 89.29(8) . 2_655
N11A K1A C10A 47.03(8) 2_655 2_655
N10A K1A C10A 101.57(8) . 2_655
N10A K1A C10A 25.79(8) 2_655 2_655
O201 K1A C10A 120.69(9) 2_655 2_655
O201 K1A C10A 91.52(11) . 2_655
O200 K1A C10A 156.83(8) 2_655 2_655
O200 K1A C10A 83.29(7) . 2_655
C11A K1A C10A 26.24(8) 2_655 2_655
C11A K1A C10A 113.73(8) . 2_655
C10A K1A C10A 119.84(11) . 2_655
N11B K1B N11B 95.96(11) 2_655 .
N11B K1B N10B 59.41(8) 2_655 2_655
N11B K1B N10B 66.07(8) . 2_655
N11B K1B N10B 66.07(8) 2_655 .
N11B K1B N10B 59.41(8) . .
N10B K1B N10B 93.84(10) 2_655 .
N11B K1B O300 98.62(7) 2_655 2_655
N11B K1B O300 163.13(7) . 2_655
N10B K1B O300 114.87(7) 2_655 2_655
N10B K1B O300 135.14(7) . 2_655
N11B K1B O300 163.13(7) 2_655 .
N11B K1B O300 98.62(7) . .
N10B K1B O300 135.14(7) 2_655 .
N10B K1B O300 114.86(7) . .
O300 K1B O300 68.46(9) 2_655 .
N11B K1B C11B 105.52(8) 2_655 .
N11B K1B C11B 26.39(7) . .
N10B K1B C11B 91.77(8) 2_655 .
N10B K1B C11B 47.79(8) . .
O300 K1B C11B 150.81(7) 2_655 .
O300 K1B C11B 84.42(7) . .
N11B K1B C11B 26.39(7) 2_655 2_655
N11B K1B C11B 105.52(8) . 2_655
N10B K1B C11B 47.80(8) 2_655 2_655
N10B K1B C11B 91.77(8) . 2_655
O300 K1B C11B 84.42(7) 2_655 2_655
O300 K1B C11B 150.81(8) . 2_655
C11B K1B C11B 124.04(11) . 2_655
N11B K1B C10B 91.63(8) 2_655 .
N11B K1B C10B 47.97(8) . .
N10B K1B C10B 104.17(8) 2_655 .
N10B K1B C10B 25.98(8) . .
O300 K1B C10B 139.43(7) 2_655 .
O300 K1B C10B 91.84(7) . .
C11B K1B C10B 26.44(8) . .
C11B K1B C10B 116.49(8) 2_655 .
N11B K1B C10B 47.97(8) 2_655 2_655
N11B K1B C10B 91.63(8) . 2_655
N10B K1B C10B 25.98(8) 2_655 2_655
N10B K1B C10B 104.17(8) . 2_655
O300 K1B C10B 91.84(7) 2_655 2_655
O300 K1B C10B 139.43(7) . 2_655
C11B K1B C10B 116.49(8) . 2_655
C11B K1B C10B 26.44(8) 2_655 2_655
C10B K1B C10B 122.78(11) . 2_655
N11B K1B C300 92.45(8) 2_655 2_655
N11B K1B C300 146.47(8) . 2_655
N10B K1B C300 91.13(8) 2_655 2_655
N10B K1B C300 150.97(8) . 2_655
O300 K1B C300 24.65(7) 2_655 2_655
O300 K1B C300 80.01(8) . 2_655
C11B K1B C300 160.58(9) . 2_655
C11B K1B C300 70.80(8) 2_655 2_655
C10B K1B C300 164.08(8) . 2_655
C10B K1B C300 70.44(8) 2_655 2_655
N11B K1B K2B 47.98(5) 2_655 .
N11B K1B K2B 47.98(5) . .
N10B K1B K2B 46.92(5) 2_655 .
N10B K1B K2B 46.92(5) . .
O300 K1B K2B 145.77(5) 2_655 .
O300 K1B K2B 145.77(5) . .
C11B K1B K2B 62.02(6) . .
C11B K1B K2B 62.02(6) 2_655 .
C10B K1B K2B 61.39(6) . .
C10B K1B K2B 61.39(6) 2_655 .
C300 K1B K2B 130.89(6) 2_655 .
N11C K1C N11C 93.76(10) 2_655 .
N11C K1C N10C 59.38(7) 2_655 2_655
N11C K1C N10C 64.93(8) . 2_655
N11C K1C N10C 64.93(8) 2_655 .
N11C K1C N10C 59.38(7) . .
N10C K1C N10C 93.92(11) 2_655 .
N11C K1C O401 121.54(7) 2_655 2_655
N11C K1C O401 127.24(7) . 2_655
N10C K1C O401 98.66(7) 2_655 2_655
N10C K1C O401 167.41(7) . 2_655
N11C K1C O401 127.23(7) 2_655 .
N11C K1C O401 121.54(7) . .
N10C K1C O401 167.41(7) 2_655 .
N10C K1C O401 98.66(7) . .
O401 K1C O401 68.77(9) 2_655 .
N11C K1C C11C 104.09(8) 2_655 .
N11C K1C C11C 26.70(7) . .
N10C K1C C11C 91.11(8) 2_655 .
N10C K1C C11C 48.06(7) . .
O401 K1C C11C 131.77(7) 2_655 .
O401 K1C C11C 96.81(7) . .
N11C K1C C11C 26.70(7) 2_655 2_655
N11C K1C C11C 104.09(8) . 2_655
N10C K1C C11C 48.06(7) 2_655 2_655
N10C K1C C11C 91.11(8) . 2_655
O401 K1C C11C 96.81(7) 2_655 2_655
O401 K1C C11C 131.77(7) . 2_655
C11C K1C C11C 123.22(11) . 2_655
N11C K1C C10C 90.83(8) 2_655 .
N11C K1C C10C 48.21(7) . .
N10C K1C C10C 104.16(8) 2_655 .
N10C K1C C10C 26.42(7) . .
O401 K1C C10C 146.97(7) 2_655 .
O401 K1C C10C 87.05(7) . .
C11C K1C C10C 26.50(7) . .
C11C K1C C10C 116.20(8) 2_655 .
N11C K1C C10C 48.21(7) 2_655 2_655
N11C K1C C10C 90.84(8) . 2_655
N10C K1C C10C 26.42(7) 2_655 2_655
N10C K1C C10C 104.16(8) . 2_655
O401 K1C C10C 87.06(7) 2_655 2_655
O401 K1C C10C 146.97(7) . 2_655
C11C K1C C10C 116.20(8) . 2_655
C11C K1C C10C 26.50(7) 2_655 2_655
C10C K1C C10C 123.05(11) . 2_655
N11C K1C C403 130.24(9) 2_655 2_655
N11C K1C C403 102.89(8) . 2_655
N10C K1C C403 85.96(8) 2_655 2_655
N10C K1C C403 159.75(9) . 2_655
O401 K1C C403 24.43(8) 2_655 2_655
O401 K1C C403 82.03(8) . 2_655
C11C K1C C403 111.69(9) . 2_655
C11C K1C C403 103.59(9) 2_655 2_655
C10C K1C C403 134.51(9) . 2_655
C10C K1C C403 84.56(9) 2_655 2_655
N11C K1C K2C 46.88(5) 2_655 .
N11C K1C K2C 46.88(5) . .
N10C K1C K2C 46.96(5) 2_655 .
N10C K1C K2C 46.96(5) . .
O401 K1C K2C 145.61(5) 2_655 .
O401 K1C K2C 145.61(5) . .
C11C K1C K2C 61.61(6) . .
C11C K1C K2C 61.61(6) 2_655 .
C10C K1C K2C 61.52(6) . .
C10C K1C K2C 61.52(6) 2_655 .
C403 K1C K2C 129.47(6) 2_655 .
N10 K2 N10 89.47(10) 2_655 .
N10 K2 O200 95.84(8) 2_655 .
N10 K2 O200 169.41(9) . .
N10 K2 O200 169.41(9) 2_655 2_655
N10 K2 O200 95.85(8) . 2_655
O200 K2 O200 80.45(13) . 2_655
N10 K2 N11 55.93(7) 2_655 2_655
N10 K2 N11 62.12(7) . 2_655
O200 K2 N11 113.71(8) . 2_655
O200 K2 N11 134.64(9) 2_655 2_655
N10 K2 N11 62.12(7) 2_655 .
N10 K2 N11 55.93(7) . .
O200 K2 N11 134.64(9) . .
O200 K2 N11 113.72(8) 2_655 .
N11 K2 N11 87.32(10) 2_655 .
N10 K2 C32 62.16(8) 2_655 .
N10 K2 C32 80.65(8) . .
O200 K2 C32 109.93(9) . .
O200 K2 C32 109.61(9) 2_655 .
N11 K2 C32 105.26(8) 2_655 .
N11 K2 C32 25.29(7) . .
N10 K2 C32 80.65(8) 2_655 2_655
N10 K2 C32 62.16(8) . 2_655
O200 K2 C32 109.61(9) . 2_655
O200 K2 C32 109.93(9) 2_655 2_655
N11 K2 C32 25.29(7) 2_655 2_655
N11 K2 C32 105.25(8) . 2_655
C32 K2 C32 127.40(12) . 2_655
N10 K2 C29 105.10(8) 2_655 .
N10 K2 C29 24.59(7) . .
O200 K2 C29 144.94(10) . .
O200 K2 C29 83.04(9) 2_655 .
N11 K2 C29 60.40(7) 2_655 .
N11 K2 C29 80.40(8) . .
C32 K2 C29 104.70(8) . .
C32 K2 C29 48.83(8) 2_655 .
N10 K2 C29 24.59(7) 2_655 2_655
N10 K2 C29 105.10(8) . 2_655
O200 K2 C29 83.04(9) . 2_655
O200 K2 C29 144.93(10) 2_655 2_655
N11 K2 C29 80.40(8) 2_655 2_655
N11 K2 C29 60.40(7) . 2_655
C32 K2 C29 48.83(8) . 2_655
C32 K2 C29 104.70(8) 2_655 2_655
C29 K2 C29 125.66(11) . 2_655
N10 K2 C28 100.62(8) 2_655 .
N10 K2 C28 46.13(8) . .
O200 K2 C28 123.59(9) . .
O200 K2 C28 89.63(9) 2_655 .
N11 K2 C28 45.91(7) 2_655 .
N11 K2 C28 100.23(8) . .
C32 K2 C28 125.52(8) . .
C32 K2 C28 26.07(8) 2_655 .
C29 K2 C28 25.54(8) . .
C29 K2 C28 125.11(8) 2_655 .
N10 K2 C28 46.13(8) 2_655 2_655
N10 K2 C28 100.62(8) . 2_655
O200 K2 C28 89.63(9) . 2_655
O200 K2 C28 123.59(9) 2_655 2_655
N11 K2 C28 100.23(8) 2_655 2_655
N11 K2 C28 45.91(7) . 2_655
C32 K2 C28 26.07(8) . 2_655
C32 K2 C28 125.52(8) 2_655 2_655
C29 K2 C28 125.11(8) . 2_655
C29 K2 C28 25.54(8) 2_655 2_655
C28 K2 C28 138.03(11) . 2_655
O301 K2A O301 124.82(9) . 2_655
O301 K2A N10A 126.87(7) . .
O301 K2A N10A 94.10(7) 2_655 .
O301 K2A N10A 94.10(7) . 2_655
O301 K2A N10A 126.87(7) 2_655 2_655
N10A K2A N10A 87.08(11) . 2_655
O301 K2A N11A 76.42(7) . 2_655
O301 K2A N11A 155.10(7) 2_655 2_655
N10A K2A N11A 61.05(7) . 2_655
N10A K2A N11A 55.37(8) 2_655 2_655
O301 K2A N11A 155.10(7) . .
O301 K2A N11A 76.43(7) 2_655 .
N10A K2A N11A 55.37(8) . .
N10A K2A N11A 61.05(7) 2_655 .
N11A K2A N11A 86.93(10) 2_655 .
O301 K2A O300 56.86(6) . .
O301 K2A O300 75.51(6) 2_655 .
N10A K2A O300 111.99(7) . .
N10A K2A O300 150.79(7) 2_655 .
N11A K2A O300 113.61(7) 2_655 .
N11A K2A O300 148.04(6) . .
O301 K2A O300 75.51(6) . 2_655
O301 K2A O300 56.86(6) 2_655 2_655
N10A K2A O300 150.79(7) . 2_655
N10A K2A O300 111.99(7) 2_655 2_655
N11A K2A O300 148.04(6) 2_655 2_655
N11A K2A O300 113.61(7) . 2_655
O300 K2A O300 61.29(8) . 2_655
O301 K2A C29A 97.65(7) . 2_655
O301 K2A C29A 106.72(8) 2_655 2_655
N10A K2A C29A 104.31(8) . 2_655
N10A K2A C29A 25.06(8) 2_655 2_655
N11A K2A C29A 80.11(8) 2_655 2_655
N11A K2A C29A 60.82(8) . 2_655
O300 K2A C29A 143.44(7) . 2_655
O300 K2A C29A 88.77(7) 2_655 2_655
O301 K2A C29A 106.72(8) . .
O301 K2A C29A 97.65(7) 2_655 .
N10A K2A C29A 25.07(8) . .
N10A K2A C29A 104.31(8) 2_655 .
N11A K2A C29A 60.82(8) 2_655 .
N11A K2A C29A 80.11(8) . .
O300 K2A C29A 88.77(7) . .
O300 K2A C29A 143.43(7) 2_655 .
C29A K2A C29A 125.96(12) 2_655 .
O301 K2A C32A 67.88(7) . 2_655
O301 K2A C32A 144.26(7) 2_655 2_655
N10A K2A C32A 60.18(8) . 2_655
N10A K2A C32A 79.41(8) 2_655 2_655
N11A K2A C32A 24.30(7) 2_655 2_655
N11A K2A C32A 103.27(8) . 2_655
O300 K2A C32A 90.89(7) . 2_655
O300 K2A C32A 142.45(7) 2_655 2_655
C29A K2A C32A 103.73(9) 2_655 2_655
C29A K2A C32A 48.38(8) . 2_655
O301 K2A C32A 144.26(7) . .
O301 K2A C32A 67.88(7) 2_655 .
N10A K2A C32A 79.41(8) . .
N10A K2A C32A 60.18(8) 2_655 .
N11A K2A C32A 103.27(8) 2_655 .
N11A K2A C32A 24.30(7) . .
O300 K2A C32A 142.45(7) . .
O300 K2A C32A 90.89(7) 2_655 .
C29A K2A C32A 48.38(8) 2_655 .
C29A K2A C32A 103.74(9) . .
C32A K2A C32A 123.96(12) 2_655 .
O400 K2B O400 126.37(10) . 2_655
O400 K2B N10B 129.72(7) . 2_655
O400 K2B N10B 90.80(7) 2_655 2_655
O400 K2B N10B 90.80(7) . .
O400 K2B N10B 129.73(7) 2_655 .
N10B K2B N10B 87.26(10) 2_655 .
O400 K2B N11B 151.93(7) . 2_655
O400 K2B N11B 77.02(7) 2_655 2_655
N10B K2B N11B 55.07(7) 2_655 2_655
N10B K2B N11B 61.14(7) . 2_655
O400 K2B N11B 77.02(7) . .
O400 K2B N11B 151.93(7) 2_655 .
N10B K2B N11B 61.14(7) 2_655 .
N10B K2B N11B 55.07(7) . .
N11B K2B N11B 86.40(10) 2_655 .
O400 K2B O401 76.49(7) . 2_655
O400 K2B O401 57.56(7) 2_655 2_655
N10B K2B O401 148.35(7) 2_655 2_655
N10B K2B O401 112.61(7) . 2_655
N11B K2B O401 111.98(7) 2_655 2_655
N11B K2B O401 150.48(7) . 2_655
O400 K2B O401 57.55(7) . .
O400 K2B O401 76.49(7) 2_655 .
N10B K2B O401 112.61(7) 2_655 .
N10B K2B O401 148.35(7) . .
N11B K2B O401 150.48(7) 2_655 .
N11B K2B O401 111.98(7) . .
O401 K2B O401 62.80(9) 2_655 .
O400 K2B C29B 94.38(8) . .
O400 K2B C29B 109.93(8) 2_655 .
N10B K2B C29B 103.71(8) 2_655 .
N10B K2B C29B 25.00(8) . .
N11B K2B C29B 60.11(7) 2_655 .
N11B K2B C29B 79.88(8) . .
O401 K2B C29B 89.38(7) 2_655 .
O401 K2B C29B 143.14(7) . .
O400 K2B C29B 109.93(8) . 2_655
O400 K2B C29B 94.37(8) 2_655 2_655
N10B K2B C29B 25.00(8) 2_655 2_655
N10B K2B C29B 103.71(8) . 2_655
N11B K2B C29B 79.88(8) 2_655 2_655
N11B K2B C29B 60.11(7) . 2_655
O401 K2B C29B 143.14(7) 2_655 2_655
O401 K2B C29B 89.38(7) . 2_655
C29B K2B C29B 124.92(11) . 2_655
O400 K2B C32B 140.35(7) . 2_655
O400 K2B C32B 69.89(7) 2_655 2_655
N10B K2B C32B 79.04(8) 2_655 2_655
N10B K2B C32B 60.44(8) . 2_655
N11B K2B C32B 24.27(7) 2_655 2_655
N11B K2B C32B 102.90(8) . 2_655
O401 K2B C32B 89.46(7) 2_655 2_655
O401 K2B C32B 144.65(7) . 2_655
C29B K2B C32B 47.92(8) . 2_655
C29B K2B C32B 103.50(8) 2_655 2_655
O400 K2B C32B 69.89(7) . .
O400 K2B C32B 140.35(7) 2_655 .
N10B K2B C32B 60.44(8) 2_655 .
N10B K2B C32B 79.04(8) . .
N11B K2B C32B 102.90(8) 2_655 .
N11B K2B C32B 24.27(7) . .
O401 K2B C32B 144.65(7) 2_655 .
O401 K2B C32B 89.45(7) . .
C29B K2B C32B 103.50(8) . .
C29B K2B C32B 47.93(8) 2_655 .
C32B K2B C32B 123.65(11) 2_655 .
N11C K2C N11C 86.71(10) 2_655 .
N11C K2C N10C 60.77(7) 2_655 .
N11C K2C N10C 55.65(7) . .
N11C K2C N10C 55.65(7) 2_655 2_655
N11C K2C N10C 60.78(7) . 2_655
N10C K2C N10C 87.27(10) . 2_655
N11C K2C O100 115.56(6) 2_655 2_645
N11C K2C O100 144.20(7) . 2_645
N10C K2C O100 109.34(6) . 2_645
N10C K2C O100 154.91(7) 2_655 2_645
N11C K2C O100 144.21(7) 2_655 1_545
N11C K2C O100 115.56(6) . 1_545
N10C K2C O100 154.91(7) . 1_545
N10C K2C O100 109.34(6) 2_655 1_545
O100 K2C O100 62.60(8) 2_645 1_545
N11C K2C O101 130.31(7) 2_655 2_645
N11C K2C O101 87.20(6) . 2_645
N10C K2C O101 75.43(6) . 2_645
N10C K2C O101 147.87(7) 2_655 2_645
O100 K2C O101 57.01(6) 2_645 2_645
O100 K2C O101 80.89(6) 1_545 2_645
N11C K2C O101 87.20(6) 2_655 1_545
N11C K2C O101 130.32(7) . 1_545
N10C K2C O101 147.87(7) . 1_545
N10C K2C O101 75.43(6) 2_655 1_545
O100 K2C O101 80.89(6) 2_645 1_545
O100 K2C O101 57.01(6) 1_545 1_545
O101 K2C O101 131.43(9) 2_645 1_545
N11C K2C C32C 104.30(8) 2_655 .
N11C K2C C32C 24.99(7) . .
N10C K2C C32C 80.23(8) . .
N10C K2C C32C 60.88(8) 2_655 .
O100 K2C C32C 138.66(7) 2_645 .
O100 K2C C32C 91.38(7) 1_545 .
O101 K2C C32C 89.23(7) 2_645 .
O101 K2C C32C 112.73(7) 1_545 .
N11C K2C C32C 24.99(7) 2_655 2_655
N11C K2C C32C 104.30(8) . 2_655
N10C K2C C32C 60.88(8) . 2_655
N10C K2C C32C 80.23(8) 2_655 2_655
O100 K2C C32C 91.38(7) 2_645 2_655
O100 K2C C32C 138.66(7) 1_545 2_655
O101 K2C C32C 112.73(7) 2_645 2_655
O101 K2C C32C 89.23(7) 1_545 2_655
C32C K2C C32C 126.07(11) . 2_655
N11C K2C C29C 60.35(7) 2_655 .
N11C K2C C29C 80.09(7) . .
N10C K2C C29C 24.72(7) . .
N10C K2C C29C 104.16(8) 2_655 .
O100 K2C C29C 87.12(7) 2_645 .
O100 K2C C29C 146.48(7) 1_545 .
O101 K2C C29C 70.03(7) 2_645 .
O101 K2C C29C 135.95(7) 1_545 .
C32C K2C C29C 104.18(8) . .
C32C K2C C29C 48.64(8) 2_655 .
N11C K2C C29C 80.09(7) 2_655 2_655
N11C K2C C29C 60.34(7) . 2_655
N10C K2C C29C 104.16(8) . 2_655
N10C K2C C29C 24.72(7) 2_655 2_655
O100 K2C C29C 146.49(7) 2_645 2_655
O100 K2C C29C 87.13(7) 1_545 2_655
O101 K2C C29C 135.95(7) 2_645 2_655
O101 K2C C29C 70.03(7) 1_545 2_655
C32C K2C C29C 48.64(8) . 2_655
C32C K2C C29C 104.18(8) 2_655 2_655
C29C K2C C29C 125.42(11) . 2_655
C101 O100 C100 112.1(2) . .
C101 O100 K1 110.51(17) . .
C100 O100 K1 97.19(17) . .
C101 O100 K2C 112.75(17) . 1_565
C100 O100 K2C 107.63(17) . 1_565
K1 O100 K2C 115.62(7) . 1_565
C103 O101 C102 112.2(2) . .
C103 O101 K2C 127.40(18) . 1_565
C102 O101 K2C 117.33(18) . 1_565
C201 O200 C200 114.6(3) . .
C201 O200 K2 119.5(3) . .
C200 O200 K2 101.5(2) . .
C201 O200 K1A 102.0(2) . .
C200 O200 K1A 116.5(3) . .
K2 O200 K1A 102.95(9) . .
C202 O201 C203 123.1(4) . .
C202 O201 K1A 111.6(4) . .
C203 O201 K1A 114.7(3) . .
C301 O300 C300 112.3(3) . .
C301 O300 K1B 119.66(18) . .
C300 O300 K1B 101.48(18) . .
C301 O300 K2A 101.59(17) . .
C300 O300 K2A 106.37(17) . .
K1B O300 K2A 115.12(8) . .
C302 O301 C303 112.3(2) . .
C302 O301 K2A 123.17(18) . .
C303 O301 K2A 124.08(18) . .
C400 O400 C401 111.9(3) . .
C400 O400 K2B 125.0(2) . .
C401 O400 K2B 121.7(2) . .
C403 O401 C402 111.4(3) . .
C403 O401 K1C 100.6(2) . .
C402 O401 K1C 115.5(2) . .
C403 O401 K2B 111.6(2) . .
C402 O401 K2B 103.75(18) . .
K1C O401 K2B 114.22(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 C15 1.400(4) .
C10 N10 1.401(4) .
C10 C11 1.436(4) .
C10 K1 3.169(3) .
C10A N10A 1.390(4) .
C10A C15A 1.398(4) .
C10A C11A 1.443(4) .
C10A K1A 3.183(3) .
C10B N10B 1.392(4) .
C10B C15B 1.393(4) .
C10B C11B 1.442(4) .
C10B K1B 3.160(3) .
C10C N10C 1.399(4) .
C10C C15C 1.402(4) .
C10C C11C 1.433(4) .
C10C K1C 3.133(3) .
C11 C12 1.395(4) .
C11 N11 1.397(4) .
C11 K1 3.144(3) .
C11A N11A 1.392(4) .
C11A C12A 1.400(4) .
C11A K1A 3.175(3) .
C11B C12B 1.395(4) .
C11B N11B 1.405(4) .
C11B K1B 3.143(3) .
C11C C12C 1.396(4) .
C11C N11C 1.406(4) .
C11C K1C 3.121(3) .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C12A C13A 1.384(4) .
C12A H12A 0.9500 .
C12B C13B 1.389(4) .
C12B H12B 0.9500 .
C12C C13C 1.390(4) .
C12C H12C 0.9500 .
C13 C14 1.384(4) .
C13 H13 0.9500 .
C13A C14A 1.377(5) .
C13A H13A 0.9500 .
C13B C14B 1.378(5) .
C13B H13B 0.9500 .
C13C C14C 1.373(4) .
C13C H13C 0.9500 .
C14 C15 1.390(4) .
C14 H14 0.9500 .
C14A C15A 1.384(5) .
C14A H14A 0.9500 .
C14B C15B 1.386(5) .
C14B H14B 0.9500 .
C14C C15C 1.383(4) .
C14C H14C 0.9500 .
C15 H15 0.9500 .
C15A H15A 0.9500 .
C15B H15B 0.9500 .
C15C H15C 0.9500 .
C28 C29 1.410(4) .
C28 C32 1.422(4) 2_655
C28 K2 3.211(3) .
C28 H28 0.9500 .
C28A C29A 1.418(4) .
C28A C32A 1.418(4) 2_655
C28A K2A 3.227(3) .
C28A H28A 0.9500 .
C28B C29B 1.415(4) .
C28B C32B 1.420(4) 2_655
C28B K2B 3.265(3) .
C28B H28B 0.9500 .
C28C C29C 1.420(4) .
C28C C32C 1.422(4) 2_655
C28C K2C 3.211(3) .
C28C H28C 0.9500 .
C29 N10 1.318(4) .
C29 C30 1.513(4) .
C29 K2 3.163(3) .
C29A N10A 1.313(4) .
C29A C30A 1.530(4) .
C29A K2A 3.098(3) .
C29B N10B 1.333(4) .
C29B C30B 1.518(4) .
C29B K2B 3.155(3) .
C29C N10C 1.322(4) .
C29C C30C 1.520(4) .
C29C K2C 3.160(3) .
C30 H30G 0.9800 .
C30 H30H 0.9800 .
C30 H30I 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C30B H30J 0.9800 .
C30B H30K 0.9800 .
C30B H30L 0.9800 .
C30C H30A 0.9800 .
C30C H30B 0.9800 .
C30C H30C 0.9800 .
C31 C32 1.518(4) .
C31 H31G 0.9800 .
C31 H31H 0.9800 .
C31 H31I 0.9800 .
C31A C32A 1.523(4) .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C31B C32B 1.524(4) .
C31B H31J 0.9800 .
C31B H31K 0.9800 .
C31B H31L 0.9800 .
C31C C32C 1.517(4) .
C31C H31D 0.9800 .
C31C H31E 0.9800 .
C31C H31F 0.9800 .
C32 N11 1.311(4) .
C32 C28 1.422(4) 2_655
C32 K2 3.062(3) .
C32A N11A 1.309(4) .
C32A C28A 1.418(4) 2_655
C32A K2A 3.181(3) .
C32B N11B 1.314(4) .
C32B C28B 1.421(4) 2_655
C32B K2B 3.197(3) .
C32C N11C 1.317(4) .
C32C C28C 1.422(4) 2_655
C32C K2C 3.118(3) .
C100 O100 1.422(4) .
C100 H100 0.9800 .
C100 H101 0.9800 .
C100 H102 0.9800 .
C101 O100 1.418(4) .
C101 C102 1.496(4) .
C101 K1 3.512(3) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 O101 1.418(4) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 O101 1.417(4) .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C200 O200 1.418(5) .
C200 H20F 0.9800 .
C200 H20G 0.9800 .
C200 H20H 0.9800 .
C201 O200 1.361(5) .
C201 C202 1.410(7) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 O201 1.244(5) .
C202 K1A 3.501(6) .
C202 H200 0.9900 .
C202 H201 0.9900 .
C203 O201 1.383(5) .
C203 H20C 0.9800 .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C300 O300 1.426(4) .
C300 H30Q 0.9800 .
C300 H30R 0.9800 .
C300 H30S 0.9800 .
C301 O300 1.413(4) .
C301 C302 1.499(5) .
C301 H30O 0.9900 .
C301 H30P 0.9900 .
C302 O301 1.415(4) .
C302 H30M 0.9900 .
C302 H30N 0.9900 .
C303 O301 1.421(4) .
C303 H300 0.9800 .
C303 H302 0.9800 .
C303 H301 0.9800 .
C400 O400 1.413(4) .
C400 H40C 0.9800 .
C400 H40D 0.9800 .
C400 H40E 0.9800 .
C401 O400 1.423(4) .
C401 C402 1.488(5) .
C401 H401 0.9900 .
C401 H400 0.9900 .
C402 O401 1.416(4) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
C403 O401 1.414(4) .
C403 H40F 0.9800 .
C403 H40G 0.9800 .
C403 H40H 0.9800 .
N10 K1 2.705(2) .
N10 K2 2.816(2) .
N10A K1A 2.742(3) .
N10A K2A 2.850(3) .
N10B K1B 2.691(2) .
N10B K2B 2.849(2) .
N10C K1C 2.696(2) .
N10C K2C 2.855(2) .
N11 K1 2.653(3) .
N11 K2 2.863(3) .
N11A K1A 2.738(3) .
N11A K2A 2.872(3) .
N11B K1B 2.671(3) .
N11B K2B 2.898(3) .
N11C K1C 2.682(2) .
N11C K2C 2.851(2) .
K1 N11 2.653(3) 2_655
K1 N10 2.705(2) 2_655
K1 O100 2.754(2) .
K1 O100 2.754(2) 2_655
K1 C11 3.144(3) 2_655
K1 C10 3.169(3) 2_655
K1 C100 3.254(3) 2_655
K1 C101 3.512(3) 2_655
K1A N11A 2.738(3) 2_655
K1A N10A 2.742(3) 2_655
K1A O201 2.846(4) 2_655
K1A O201 2.846(4) .
K1A O200 3.035(3) 2_655
K1A O200 3.035(3) .
K1A C11A 3.175(3) 2_655
K1A C10A 3.184(3) 2_655
K1B N11B 2.671(3) 2_655
K1B N10B 2.691(2) 2_655
K1B O300 2.762(2) 2_655
K1B O300 2.762(2) .
K1B C11B 3.143(3) 2_655
K1B C10B 3.160(3) 2_655
K1B C300 3.351(3) 2_655
K1B K2B 3.9003(13) .
K1C N11C 2.682(2) 2_655
K1C N10C 2.696(2) 2_655
K1C O401 2.799(2) 2_655
K1C O401 2.799(2) .
K1C C11C 3.121(3) 2_655
K1C C10C 3.133(3) 2_655
K1C C403 3.360(4) 2_655
K1C K2C 3.9065(13) .
K2 N10 2.816(2) 2_655
K2 O200 2.817(3) .
K2 O200 2.817(3) 2_655
K2 N11 2.863(3) 2_655
K2 C32 3.062(3) 2_655
K2 C29 3.163(3) 2_655
K2 C28 3.211(3) 2_655
K2A O301 2.793(2) .
K2A O301 2.793(2) 2_655
K2A N10A 2.850(3) 2_655
K2A N11A 2.872(3) 2_655
K2A O300 3.048(2) .
K2A O300 3.048(2) 2_655
K2A C29A 3.098(3) 2_655
K2A C32A 3.181(3) 2_655
K2B O400 2.825(2) .
K2B O400 2.825(2) 2_655
K2B N10B 2.849(2) 2_655
K2B N11B 2.898(3) 2_655
K2B O401 3.035(2) 2_655
K2B O401 3.035(2) .
K2B C29B 3.155(3) 2_655
K2B C32B 3.197(3) 2_655
K2C N11C 2.851(2) 2_655
K2C N10C 2.855(2) 2_655
K2C O100 2.894(2) 2_645
K2C O100 2.894(2) 1_545
K2C O101 2.994(2) 2_645
K2C O101 2.994(2) 1_545
K2C C32C 3.118(3) 2_655
K2C C29C 3.160(3) 2_655
O100 K2C 2.894(2) 1_565
O101 K2C 2.994(2) 1_565
