#------------------------------------------------------------------------------
#$Date: 2018-08-17 02:35:39 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/49/4074936.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_4074936
loop_
_publ_author_name
'Downing, Stephen P.'
'Danopoulos, Andreas A.'
_publ_section_title
;
 Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of
 Titanium and Vanadium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1337
_journal_page_last               1340
_journal_paper_doi               10.1021/om051017z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C30 H31 K N, C6 H6'
_chemical_formula_sum            'C36 H37 K N2'
_chemical_formula_weight         536.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.220(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.531(7)
_cell_length_b                   13.027(4)
_cell_length_c                   23.378(8)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.92
_cell_measurement_theta_min      2.26
_cell_volume                     6248(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1992)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34299
_diffrn_reflns_theta_full        21.19
_diffrn_reflns_theta_max         21.19
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0133(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         7615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                4300
_reflns_number_total             7615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051017zsi20060106_125724.cif
_cod_data_source_block           (Fl-NHC)-K+
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4074936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5995(2) 0.0531(4) 0.06643(19) 0.0419(12) Uani 1 1 d .
C2 C 0.6922(3) 0.1244(4) 0.0334(2) 0.0519(14) Uani 1 1 d .
H2 H 0.7370 0.1396 0.0293 0.062 Uiso 1 1 calc R
C3 C 0.6421(3) 0.1655(4) 0.0041(2) 0.0541(14) Uani 1 1 d .
H3 H 0.6441 0.2155 -0.0253 0.065 Uiso 1 1 calc R
C4 C 0.5212(2) 0.1552(4) 0.0061(2) 0.0495(14) Uani 1 1 d .
H4A H 0.4902 0.0979 0.0109 0.059 Uiso 1 1 calc R
H4B H 0.5210 0.1729 -0.0351 0.059 Uiso 1 1 calc R
C5 C 0.4985(2) 0.2483(4) 0.04004(19) 0.0458(13) Uani 1 1 d .
H5A H 0.5326 0.3020 0.0387 0.055 Uiso 1 1 calc R
H5B H 0.4587 0.2762 0.0205 0.055 Uiso 1 1 calc R
C6 C 0.4841(2) 0.2292(4) 0.1013(2) 0.0435(12) Uani 1 1 d .
C7 C 0.4343(2) 0.1644(4) 0.1209(2) 0.0449(13) Uani 1 1 d .
C8 C 0.4339(2) 0.1722(4) 0.1823(2) 0.0463(13) Uani 1 1 d .
C9 C 0.4828(2) 0.2419(4) 0.2007(2) 0.0464(13) Uani 1 1 d .
C10 C 0.5029(2) 0.2812(4) 0.2533(2) 0.0474(13) Uani 1 1 d .
H10 H 0.4830 0.2574 0.2868 0.057 Uiso 1 1 calc R
C11 C 0.5511(3) 0.3539(4) 0.2581(2) 0.0506(14) Uani 1 1 d .
H11 H 0.5638 0.3810 0.2946 0.061 Uiso 1 1 calc R
C12 C 0.3877(2) 0.5734(4) 0.2964(2) 0.0460(13) Uani 1 1 d .
C13 C 0.3801(3) 0.6509(4) 0.3835(2) 0.0568(15) Uani 1 1 d .
H13 H 0.3870 0.6645 0.4232 0.068 Uiso 1 1 calc R
C14 C 0.3416(3) 0.7025(4) 0.3466(2) 0.0600(16) Uani 1 1 d .
H14 H 0.3156 0.7606 0.3547 0.072 Uiso 1 1 calc R
C15 C 0.3124(2) 0.6897(4) 0.2428(2) 0.0529(14) Uani 1 1 d .
H15A H 0.2670 0.7068 0.2520 0.064 Uiso 1 1 calc R
H15B H 0.3109 0.6331 0.2145 0.064 Uiso 1 1 calc R
C16 C 0.3442(2) 0.7837(4) 0.2162(2) 0.0531(14) Uani 1 1 d .
H16A H 0.3165 0.8070 0.1831 0.064 Uiso 1 1 calc R
H16B H 0.3458 0.8399 0.2447 0.064 Uiso 1 1 calc R
C17 C 0.4117(2) 0.7646(4) 0.1966(2) 0.0468(13) Uani 1 1 d .
C18 C 0.4699(2) 0.8013(4) 0.2223(2) 0.0471(13) Uani 1 1 d .
C19 C 0.5251(3) 0.7622(4) 0.1917(2) 0.0490(13) Uani 1 1 d .
C20 C 0.4987(3) 0.6978(4) 0.1484(2) 0.0499(14) Uani 1 1 d .
C21 C 0.4287(3) 0.7008(4) 0.1508(2) 0.0492(13) Uani 1 1 d .
C22 C 0.3906(3) 0.6405(4) 0.1118(2) 0.0580(15) Uani 1 1 d .
H22 H 0.3443 0.6429 0.1119 0.070 Uiso 1 1 calc R
C23 C 0.4219(4) 0.5779(4) 0.0735(2) 0.0661(17) Uani 1 1 d .
H23 H 0.3969 0.5370 0.0472 0.079 Uiso 1 1 calc R
C24 C 0.4897(4) 0.5743(5) 0.0733(2) 0.0681(17) Uani 1 1 d .
H24 H 0.5100 0.5295 0.0473 0.082 Uiso 1 1 calc R
C25 C 0.5273(3) 0.6329(4) 0.1090(2) 0.0583(15) Uani 1 1 d .
H25 H 0.5734 0.6299 0.1072 0.070 Uiso 1 1 calc R
C26 C 0.5880(3) 0.7930(4) 0.2080(3) 0.0585(15) Uani 1 1 d .
H26 H 0.6240 0.7669 0.1882 0.070 Uiso 1 1 calc R
C27 C 0.5983(3) 0.8596(5) 0.2517(3) 0.0660(16) Uani 1 1 d .
H27 H 0.6413 0.8822 0.2613 0.079 Uiso 1 1 calc R
C28 C 0.5460(3) 0.8954(4) 0.2827(2) 0.0608(15) Uani 1 1 d .
H28 H 0.5544 0.9399 0.3144 0.073 Uiso 1 1 calc R
C29 C 0.4829(3) 0.8678(4) 0.2686(2) 0.0552(14) Uani 1 1 d .
H29 H 0.4481 0.8937 0.2900 0.066 Uiso 1 1 calc R
C30 C 0.4510(2) 0.4987(4) 0.37802(19) 0.0468(13) Uani 1 1 d .
C31 C 0.4271(2) 0.4017(4) 0.3922(2) 0.0494(13) Uani 1 1 d .
C32 C 0.3560(2) 0.3755(4) 0.3806(2) 0.0565(15) Uani 1 1 d .
H32 H 0.3360 0.4323 0.3571 0.068 Uiso 1 1 calc R
C33 C 0.3200(3) 0.3690(6) 0.4351(3) 0.098(2) Uani 1 1 d .
H33A H 0.3378 0.3125 0.4586 0.146 Uiso 1 1 calc R
H33B H 0.2736 0.3566 0.4262 0.146 Uiso 1 1 calc R
H33C H 0.3251 0.4337 0.4563 0.146 Uiso 1 1 calc R
C34 C 0.3482(3) 0.2790(6) 0.3472(3) 0.124(3) Uani 1 1 d .
H34A H 0.3705 0.2858 0.3111 0.187 Uiso 1 1 calc R
H34B H 0.3017 0.2659 0.3391 0.187 Uiso 1 1 calc R
H34C H 0.3671 0.2218 0.3693 0.187 Uiso 1 1 calc R
C35 C 0.4690(3) 0.3338(5) 0.4180(2) 0.0640(16) Uani 1 1 d .
H35 H 0.4535 0.2680 0.4285 0.077 Uiso 1 1 calc R
C36 C 0.5337(3) 0.3585(5) 0.4292(2) 0.0703(17) Uani 1 1 d .
H36 H 0.5625 0.3098 0.4469 0.084 Uiso 1 1 calc R
C37 C 0.5563(3) 0.4544(5) 0.4146(2) 0.0625(16) Uani 1 1 d .
H37 H 0.6007 0.4716 0.4229 0.075 Uiso 1 1 calc R
C38 C 0.5159(3) 0.5255(4) 0.3884(2) 0.0515(14) Uani 1 1 d .
C39 C 0.5434(3) 0.6288(4) 0.3713(2) 0.0572(15) Uani 1 1 d .
H39A H 0.5063 0.6703 0.3545 0.069 Uiso 1 1 calc R
C40 C 0.5918(4) 0.6161(5) 0.3257(3) 0.109(3) Uani 1 1 d .
H40A H 0.6267 0.5698 0.3394 0.164 Uiso 1 1 calc R
H40B H 0.6104 0.6831 0.3166 0.164 Uiso 1 1 calc R
H40C H 0.5701 0.5870 0.2914 0.164 Uiso 1 1 calc R
C41 C 0.5724(6) 0.6880(7) 0.4199(3) 0.181(5) Uani 1 1 d .
H41A H 0.5391 0.7016 0.4478 0.272 Uiso 1 1 calc R
H41B H 0.5894 0.7533 0.4059 0.272 Uiso 1 1 calc R
H41C H 0.6081 0.6485 0.4382 0.272 Uiso 1 1 calc R
C42 C 0.5818(2) 0.3884(4) 0.2083(2) 0.0512(14) Uani 1 1 d .
H42 H 0.6154 0.4384 0.2116 0.061 Uiso 1 1 calc R
C43 C 0.5632(2) 0.3501(4) 0.1556(2) 0.0522(14) Uani 1 1 d .
H43 H 0.5844 0.3740 0.1227 0.063 Uiso 1 1 calc R
C44 C 0.5140(2) 0.2768(4) 0.1491(2) 0.0435(13) Uani 1 1 d .
C45 C 0.3882(3) 0.1146(4) 0.2121(2) 0.0560(15) Uani 1 1 d .
H45 H 0.3874 0.1194 0.2526 0.067 Uiso 1 1 calc R
C46 C 0.3448(3) 0.0516(4) 0.1831(3) 0.0674(17) Uani 1 1 d .
H46 H 0.3138 0.0136 0.2035 0.081 Uiso 1 1 calc R
C47 C 0.3462(3) 0.0431(4) 0.1233(2) 0.0627(16) Uani 1 1 d .
H47 H 0.3162 -0.0013 0.1037 0.075 Uiso 1 1 calc R
C48 C 0.3900(3) 0.0977(4) 0.0929(2) 0.0542(14) Uani 1 1 d .
H48 H 0.3903 0.0903 0.0525 0.065 Uiso 1 1 calc R
C49 C 0.7047(2) -0.0018(4) 0.1114(2) 0.0423(12) Uani 1 1 d .
C50 C 0.7144(2) 0.0387(4) 0.1665(2) 0.0444(13) Uani 1 1 d .
C51 C 0.6860(2) 0.1406(4) 0.1827(2) 0.0494(13) Uani 1 1 d .
H51 H 0.6492 0.1562 0.1548 0.059 Uiso 1 1 calc R
C52 C 0.7358(3) 0.2259(4) 0.1786(2) 0.0635(16) Uani 1 1 d .
H52A H 0.7722 0.2132 0.2061 0.095 Uiso 1 1 calc R
H52B H 0.7154 0.2917 0.1873 0.095 Uiso 1 1 calc R
H52C H 0.7522 0.2278 0.1398 0.095 Uiso 1 1 calc R
C53 C 0.6587(3) 0.1385(4) 0.2427(2) 0.0583(15) Uani 1 1 d .
H53A H 0.6304 0.0784 0.2464 0.087 Uiso 1 1 calc R
H53B H 0.6334 0.2011 0.2488 0.087 Uiso 1 1 calc R
H53C H 0.6948 0.1346 0.2714 0.087 Uiso 1 1 calc R
C54 C 0.7527(2) -0.0180(4) 0.2049(2) 0.0497(13) Uani 1 1 d .
H54 H 0.7600 0.0070 0.2428 0.060 Uiso 1 1 calc R
C55 C 0.7803(2) -0.1092(4) 0.1898(2) 0.0508(14) Uani 1 1 d .
H55 H 0.8063 -0.1465 0.2172 0.061 Uiso 1 1 calc R
C56 C 0.7706(2) -0.1468(4) 0.1355(2) 0.0476(13) Uani 1 1 d .
H56 H 0.7903 -0.2098 0.1253 0.057 Uiso 1 1 calc R
C57 C 0.7322(2) -0.0939(4) 0.0953(2) 0.0443(13) Uani 1 1 d .
C58 C 0.7180(2) -0.1387(4) 0.0368(2) 0.0491(13) Uani 1 1 d .
H58 H 0.6983 -0.0834 0.0120 0.059 Uiso 1 1 calc R
C59 C 0.6687(3) -0.2246(4) 0.0401(2) 0.0618(16) Uani 1 1 d .
H59A H 0.6864 -0.2792 0.0650 0.093 Uiso 1 1 calc R
H59B H 0.6593 -0.2523 0.0017 0.093 Uiso 1 1 calc R
H59C H 0.6284 -0.1981 0.0557 0.093 Uiso 1 1 calc R
C60 C 0.7801(2) -0.1772(5) 0.0086(2) 0.0673(17) Uani 1 1 d .
H60A H 0.8124 -0.1218 0.0083 0.101 Uiso 1 1 calc R
H60B H 0.7693 -0.1988 -0.0308 0.101 Uiso 1 1 calc R
H60C H 0.7982 -0.2356 0.0304 0.101 Uiso 1 1 calc R
C61 C 0.3111(3) 0.3620(4) 0.1717(3) 0.0580(15) Uani 1 1 d .
H61 H 0.3409 0.3212 0.1938 0.070 Uiso 1 1 calc R
C62 C 0.2686(3) 0.4275(4) 0.1985(2) 0.0531(14) Uani 1 1 d .
H62 H 0.2702 0.4333 0.2390 0.064 Uiso 1 1 calc R
C63 C 0.2246(3) 0.4835(4) 0.1664(3) 0.0585(15) Uani 1 1 d .
H63 H 0.1952 0.5273 0.1852 0.070 Uiso 1 1 calc R
C64 C 0.2216(3) 0.4781(4) 0.1080(3) 0.0626(15) Uani 1 1 d .
H64 H 0.1908 0.5176 0.0860 0.075 Uiso 1 1 calc R
C65 C 0.2653(3) 0.4129(4) 0.0814(2) 0.0634(16) Uani 1 1 d .
H65 H 0.2641 0.4075 0.0409 0.076 Uiso 1 1 calc R
C66 C 0.3097(3) 0.3565(4) 0.1134(3) 0.0631(16) Uani 1 1 d .
H66 H 0.3397 0.3134 0.0949 0.076 Uiso 1 1 calc R
C67 C 0.2787(5) 0.1111(4) 0.5362(2) 0.106(3) Uani 1 1 d G
H67 H 0.2875 0.1627 0.5089 0.127 Uiso 1 1 calc R
C68 C 0.2146(4) 0.0883(5) 0.5487(3) 0.112(3) Uani 1 1 d G
H68 H 0.1797 0.1245 0.5300 0.135 Uiso 1 1 calc R
C69 C 0.2017(3) 0.0127(5) 0.5887(4) 0.117(3) Uani 1 1 d G
H69 H 0.1579 -0.0028 0.5973 0.140 Uiso 1 1 calc R
C70 C 0.2528(5) -0.0402(4) 0.6160(2) 0.128(3) Uani 1 1 d G
H70 H 0.2439 -0.0919 0.6433 0.154 Uiso 1 1 calc R
C71 C 0.3168(4) -0.0175(5) 0.6035(3) 0.170(5) Uani 1 1 d G
H71 H 0.3517 -0.0536 0.6222 0.204 Uiso 1 1 calc R
C72 C 0.3298(3) 0.0582(6) 0.5635(4) 0.147(4) Uani 1 1 d G
H72 H 0.3735 0.0737 0.5549 0.176 Uiso 1 1 calc R
K1 K 0.51485(6) -0.01342(9) 0.15549(5) 0.0603(4) Uani 1 1 d .
K2 K 0.44751(5) 0.48584(8) 0.19658(4) 0.0489(4) Uani 1 1 d .
N1 N 0.66593(19) 0.0549(3) 0.07105(16) 0.0418(10) Uani 1 1 d .
N2 N 0.58636(19) 0.1220(3) 0.02461(16) 0.0432(10) Uani 1 1 d .
N3 N 0.40806(18) 0.5733(3) 0.35238(17) 0.0451(10) Uani 1 1 d .
N4 N 0.34689(19) 0.6551(3) 0.29410(17) 0.0465(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 C1 N1 102.6(4) . .
N2 C1 K1 127.7(3) . .
N1 C1 K1 125.1(3) . .
C3 C2 N1 106.1(4) . .
C3 C2 H2 126.9 . .
N1 C2 H2 126.9 . .
C2 C3 N2 107.0(5) . .
C2 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
N2 C4 C5 112.1(4) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C6 C5 C4 116.1(4) . .
C6 C5 H5A 108.3 . .
C4 C5 H5A 108.3 . .
C6 C5 H5B 108.3 . .
C4 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
C44 C6 C7 107.9(4) . .
C44 C6 C5 126.5(4) . .
C7 C6 C5 125.5(5) . .
C44 C6 K1 92.5(3) . .
C7 C6 K1 57.3(3) . .
C5 C6 K1 117.6(3) . .
C48 C7 C6 133.1(5) . .
C48 C7 C8 118.7(5) . .
C6 C7 C8 108.2(4) . .
C48 C7 K1 89.3(3) . .
C6 C7 K1 98.8(3) . .
C8 C7 K1 78.8(3) . .
C45 C8 C9 132.4(5) . .
C45 C8 C7 119.1(5) . .
C9 C8 C7 108.5(4) . .
C45 C8 K1 93.4(3) . .
C9 C8 K1 100.9(3) . .
C7 C8 K1 73.2(3) . .
C10 C9 C8 134.1(4) . .
C10 C9 C44 119.6(5) . .
C8 C9 C44 106.2(4) . .
C10 C9 K2 73.9(3) . .
C8 C9 K2 117.7(3) . .
C44 C9 K2 77.1(3) . .
C11 C10 C9 121.4(5) . .
C11 C10 K2 72.5(3) . .
C9 C10 K2 81.3(3) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
K2 C10 H10 117.4 . .
C10 C11 C42 119.6(5) . .
C10 C11 K2 82.1(3) . .
C42 C11 K2 76.0(3) . .
C10 C11 H11 120.2 . .
C42 C11 H11 120.2 . .
K2 C11 H11 112.1 . .
N4 C12 N3 101.8(4) . .
N4 C12 K2 123.7(3) . .
N3 C12 K2 130.5(3) . .
C14 C13 N3 106.0(5) . .
C14 C13 H13 127.0 . .
N3 C13 H13 127.0 . .
C13 C14 N4 106.6(5) . .
C13 C14 H14 126.7 . .
N4 C14 H14 126.7 . .
N4 C15 C16 112.6(4) . .
N4 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
N4 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C17 C16 C15 113.9(4) . .
C17 C16 H16A 108.8 . .
C15 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
C15 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C18 C17 C21 107.1(4) . .
C18 C17 C16 126.6(5) . .
C21 C17 C16 126.2(5) . .
C17 C18 C29 132.4(5) . .
C17 C18 C19 109.8(5) . .
C29 C18 C19 117.7(5) . .
C17 C18 K1 108.8(3) . 1_565
C29 C18 K1 81.5(3) . 1_565
C19 C18 K1 76.6(3) . 1_565
C26 C19 C20 134.2(5) . .
C26 C19 C18 119.8(5) . .
C20 C19 C18 106.0(5) . .
C26 C19 K1 81.5(3) . 1_565
C20 C19 K1 110.5(3) . 1_565
C18 C19 K1 75.8(3) . 1_565
C25 C20 C19 132.5(5) . .
C25 C20 C21 119.1(5) . .
C19 C20 C21 108.3(4) . .
C25 C20 K2 82.0(3) . .
C19 C20 K2 112.7(3) . .
C21 C20 K2 70.5(3) . .
C17 C21 C22 131.8(5) . .
C17 C21 C20 108.8(5) . .
C22 C21 C20 119.2(5) . .
C17 C21 K2 108.0(3) . .
C22 C21 K2 76.9(3) . .
C20 C21 K2 82.8(3) . .
C23 C22 C21 118.8(5) . .
C23 C22 K2 81.6(3) . .
C21 C22 K2 76.0(3) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
K2 C22 H22 112.4 . .
C22 C23 C24 120.7(6) . .
C22 C23 K2 72.5(3) . .
C24 C23 K2 81.9(3) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
K2 C23 H23 116.5 . .
C25 C24 C23 121.7(5) . .
C25 C24 K2 79.5(3) . .
C23 C24 K2 73.0(3) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
K2 C24 H24 119.1 . .
C24 C25 C20 120.3(5) . .
C24 C25 K2 76.6(3) . .
C20 C25 K2 73.1(3) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
K2 C25 H25 121.6 . .
C27 C26 C19 120.6(5) . .
C27 C26 K1 80.7(3) . 1_565
C19 C26 K1 72.7(3) . 1_565
C27 C26 H26 119.7 . .
C19 C26 H26 119.7 . .
K1 C26 H26 117.6 1_565 .
C26 C27 C28 120.4(5) . .
C26 C27 K1 74.9(3) . 1_565
C28 C27 K1 78.1(3) . 1_565
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
K1 C27 H27 118.0 1_565 .
C29 C28 C27 121.5(5) . .
C29 C28 K1 74.0(3) . 1_565
C27 C28 K1 76.9(3) . 1_565
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
K1 C28 H28 121.0 1_565 .
C28 C29 C18 119.8(5) . .
C28 C29 K1 81.3(3) . 1_565
C18 C29 K1 72.3(3) . 1_565
C28 C29 H29 120.1 . .
C18 C29 H29 120.1 . .
K1 C29 H29 117.0 1_565 .
C38 C30 C31 121.9(5) . .
C38 C30 N3 118.3(5) . .
C31 C30 N3 119.8(5) . .
C35 C31 C30 118.1(5) . .
C35 C31 C32 121.5(5) . .
C30 C31 C32 120.4(5) . .
C34 C32 C33 110.7(6) . .
C34 C32 C31 111.7(5) . .
C33 C32 C31 111.3(5) . .
C34 C32 H32 107.6 . .
C33 C32 H32 107.6 . .
C31 C32 H32 107.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 C36 121.4(5) . .
C31 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C35 C36 C37 119.6(6) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 C36 121.2(5) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C30 117.9(5) . .
C37 C38 C39 119.4(5) . .
C30 C38 C39 122.7(5) . .
C41 C39 C40 110.2(6) . .
C41 C39 C38 113.8(5) . .
C40 C39 C38 110.7(5) . .
C41 C39 H39A 107.3 . .
C40 C39 H39A 107.3 . .
C38 C39 H39A 107.3 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C11 120.4(5) . .
C43 C42 K2 81.5(3) . .
C11 C42 K2 77.1(3) . .
C43 C42 H42 119.8 . .
C11 C42 H42 119.8 . .
K2 C42 H42 112.0 . .
C42 C43 C44 121.4(5) . .
C42 C43 K2 73.0(3) . .
C44 C43 K2 82.2(3) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
K2 C43 H43 115.9 . .
C43 C44 C6 133.2(4) . .
C43 C44 C9 117.6(5) . .
C6 C44 C9 109.2(4) . .
C43 C44 K2 72.7(3) . .
C6 C44 K2 117.7(3) . .
C9 C44 K2 77.1(3) . .
C46 C45 C8 120.5(5) . .
C46 C45 K1 90.3(3) . .
C8 C45 K1 62.2(3) . .
C46 C45 H45 119.8 . .
C8 C45 H45 119.8 . .
K1 C45 H45 117.6 . .
C45 C46 C47 120.2(5) . .
C45 C46 H46 119.9 . .
C47 C46 H46 119.9 . .
C48 C47 C46 121.1(5) . .
C48 C47 H47 119.5 . .
C46 C47 H47 119.5 . .
C47 C48 C7 120.5(5) . .
C47 C48 K1 93.3(3) . .
C7 C48 K1 65.1(3) . .
C47 C48 H48 119.8 . .
C7 C48 H48 119.8 . .
K1 C48 H48 111.6 . .
C57 C49 C50 122.1(5) . .
C57 C49 N1 119.6(4) . .
C50 C49 N1 118.3(4) . .
C54 C50 C49 116.9(4) . .
C54 C50 C51 121.7(5) . .
C49 C50 C51 121.4(5) . .
C50 C51 C52 111.3(4) . .
C50 C51 C53 111.9(4) . .
C52 C51 C53 110.0(4) . .
C50 C51 H51 107.8 . .
C52 C51 H51 107.8 . .
C53 C51 H51 107.8 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C50 121.9(5) . .
C55 C54 H54 119.1 . .
C50 C54 H54 119.1 . .
C54 C55 C56 120.2(5) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C55 C56 C57 120.6(5) . .
C55 C56 H56 119.7 . .
C57 C56 H56 119.7 . .
C49 C57 C56 118.2(4) . .
C49 C57 C58 121.1(5) . .
C56 C57 C58 120.6(5) . .
C57 C58 C59 110.3(4) . .
C57 C58 C60 112.3(4) . .
C59 C58 C60 110.3(4) . .
C57 C58 H58 107.9 . .
C59 C58 H58 107.9 . .
C60 C58 H58 107.9 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C66 C61 C62 119.7(5) . .
C66 C61 K2 100.8(3) . .
C62 C61 K2 99.5(3) . .
C66 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
K2 C61 H61 69.4 . .
C63 C62 C61 119.7(5) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C64 C63 C62 121.7(5) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C63 C64 C65 118.1(6) . .
C63 C64 H64 121.0 . .
C65 C64 H64 121.0 . .
C66 C65 C64 120.5(5) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C61 C66 C65 120.3(5) . .
C61 C66 H66 119.9 . .
C65 C66 H66 119.9 . .
C68 C67 C72 120.0 . .
C68 C67 H67 120.0 . .
C72 C67 H67 120.0 . .
C67 C68 C69 120.0 . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 C67 120.0 . .
C71 C72 H72 120.0 . .
C67 C72 H72 120.0 . .
C1 K1 C7 85.02(14) . .
C1 K1 C8 105.13(14) . .
C7 K1 C8 27.98(13) . .
C1 K1 C18 144.09(14) . 1_545
C7 K1 C18 126.05(14) . 1_545
C8 K1 C18 110.45(14) . 1_545
C1 K1 C19 116.72(13) . 1_545
C7 K1 C19 149.74(15) . 1_545
C8 K1 C19 138.08(14) . 1_545
C18 K1 C19 27.66(12) 1_545 1_545
C1 K1 C29 154.09(15) . 1_545
C7 K1 C29 118.95(14) . 1_545
C8 K1 C29 94.85(14) . 1_545
C18 K1 C29 26.14(13) 1_545 1_545
C19 K1 C29 46.46(13) 1_545 1_545
C1 K1 C26 103.23(14) . 1_545
C7 K1 C26 171.63(14) . 1_545
C8 K1 C26 144.79(15) . 1_545
C18 K1 C26 46.77(13) 1_545 1_545
C19 K1 C26 25.80(13) 1_545 1_545
C29 K1 C26 52.68(14) 1_545 1_545
C1 K1 C27 109.68(15) . 1_545
C7 K1 C27 150.75(16) . 1_545
C8 K1 C27 123.22(16) . 1_545
C18 K1 C27 53.04(14) 1_545 1_545
C19 K1 C27 44.45(15) 1_545 1_545
C29 K1 C27 44.53(14) 1_545 1_545
C26 K1 C27 24.37(13) 1_545 1_545
C1 K1 C48 91.61(14) . .
C7 K1 C48 25.62(13) . .
C8 K1 C48 45.85(14) . .
C18 K1 C48 109.61(14) 1_545 .
C19 K1 C48 126.74(15) 1_545 .
C29 K1 C48 114.24(14) 1_545 .
C26 K1 C48 152.50(15) 1_545 .
C27 K1 C48 158.67(15) 1_545 .
C1 K1 C28 131.77(15) . 1_545
C7 K1 C28 129.02(14) . 1_545
C8 K1 C28 101.15(14) . 1_545
C18 K1 C28 44.85(14) 1_545 1_545
C19 K1 C28 52.06(14) 1_545 1_545
C29 K1 C28 24.74(13) 1_545 1_545
C26 K1 C28 43.73(15) 1_545 1_545
C27 K1 C28 24.96(14) 1_545 1_545
C48 K1 C28 134.56(15) . 1_545
C1 K1 C45 128.51(13) . .
C7 K1 C45 44.83(12) . .
C8 K1 C45 24.39(12) . .
C18 K1 C45 86.41(13) 1_545 .
C19 K1 C45 114.06(13) 1_545 .
C29 K1 C45 74.16(13) 1_545 .
C26 K1 C45 126.81(14) 1_545 .
C27 K1 C45 111.91(15) 1_545 .
C48 K1 C45 49.74(14) . .
C28 K1 C45 87.09(14) 1_545 .
C1 K1 C6 64.48(12) . .
C7 K1 C6 23.86(12) . .
C8 K1 C6 41.21(12) . .
C18 K1 C6 149.38(12) 1_545 .
C19 K1 C6 171.49(14) 1_545 .
C29 K1 C6 135.65(13) 1_545 .
C26 K1 C6 161.91(14) 1_545 .
C27 K1 C6 143.97(15) 1_545 .
C48 K1 C6 45.25(13) . .
C28 K1 C6 134.26(13) 1_545 .
C45 K1 C6 64.03(11) . .
C12 K2 C21 82.47(14) . .
C12 K2 C22 95.72(15) . .
C21 K2 C22 27.08(13) . .
C12 K2 C42 120.02(15) . .
C21 K2 C42 121.53(15) . .
C22 K2 C42 131.55(15) . .
C12 K2 C11 98.65(14) . .
C21 K2 C11 140.11(15) . .
C22 K2 C11 158.07(15) . .
C42 K2 C11 26.92(13) . .
C12 K2 C43 144.34(15) . .
C21 K2 C43 120.12(14) . .
C22 K2 C43 116.90(15) . .
C42 K2 C43 25.57(12) . .
C11 K2 C43 45.98(13) . .
C12 K2 C23 121.58(16) . .
C21 K2 C23 46.08(14) . .
C22 K2 C23 25.91(14) . .
C42 K2 C23 111.19(17) . .
C11 K2 C23 137.35(16) . .
C43 K2 C23 92.13(16) . .
C12 K2 C10 98.62(14) . .
C21 K2 C10 165.48(15) . .
C22 K2 C10 163.06(15) . .
C42 K2 C10 45.63(13) . .
C11 K2 C10 25.38(12) . .
C43 K2 C10 52.45(13) . .
C23 K2 C10 138.48(15) . .
C12 K2 C20 95.69(14) . .
C21 K2 C20 26.72(13) . .
C22 K2 C20 46.71(15) . .
C42 K2 C20 94.82(14) . .
C11 K2 C20 115.02(14) . .
C43 K2 C20 96.71(13) . .
C23 K2 C20 52.37(15) . .
C10 K2 C20 139.59(14) . .
C12 K2 C24 134.96(15) . .
C21 K2 C24 52.51(14) . .
C22 K2 C24 45.08(15) . .
C42 K2 C24 87.52(16) . .
C11 K2 C24 114.39(16) . .
C43 K2 C24 72.46(15) . .
C23 K2 C24 25.07(14) . .
C10 K2 C24 124.42(14) . .
C20 K2 C24 43.51(15) . .
C12 K2 C44 142.67(13) . .
C21 K2 C44 134.74(13) . .
C22 K2 C44 119.30(14) . .
C42 K2 C44 44.87(13) . .
C11 K2 C44 52.88(13) . .
C43 K2 C44 25.08(12) . .
C23 K2 C44 93.71(15) . .
C10 K2 C44 44.87(12) . .
C20 K2 C44 117.19(13) . .
C24 K2 C44 82.25(14) . .
C12 K2 C9 117.27(13) . .
C21 K2 C9 160.11(13) . .
C22 K2 C9 138.39(15) . .
C42 K2 C9 52.43(13) . .
C11 K2 C9 44.51(14) . .
C43 K2 C9 44.81(12) . .
C23 K2 C9 115.36(14) . .
C10 K2 C9 24.74(12) . .
C20 K2 C9 141.44(12) . .
C24 K2 C9 107.78(14) . .
C44 K2 C9 25.88(11) . .
C1 N1 C2 111.9(4) . .
C1 N1 C49 125.2(4) . .
C2 N1 C49 122.8(4) . .
C1 N2 C3 112.4(4) . .
C1 N2 C4 124.8(4) . .
C3 N2 C4 122.6(4) . .
C12 N3 C13 112.9(4) . .
C12 N3 C30 124.5(4) . .
C13 N3 C30 122.5(4) . .
C12 N4 C14 112.7(4) . .
C12 N4 C15 124.2(4) . .
C14 N4 C15 123.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.347(6) .
C1 N1 1.364(6) .
C1 K1 2.896(5) .
C2 C3 1.326(7) .
C2 N1 1.387(6) .
C2 H2 0.9500 .
C3 N2 1.378(6) .
C3 H3 0.9500 .
C4 N2 1.456(6) .
C4 C5 1.533(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.495(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C44 1.399(6) .
C6 C7 1.414(6) .
C6 K1 3.454(5) .
C7 C48 1.403(7) .
C7 C8 1.442(6) .
C7 K1 2.941(5) .
C8 C45 1.407(7) .
C8 C9 1.408(7) .
C8 K1 3.014(5) .
C9 C10 1.380(7) .
C9 C44 1.460(6) .
C9 K2 3.260(5) .
C10 C11 1.371(7) .
C10 K2 3.169(5) .
C10 H10 0.9500 .
C11 C42 1.418(7) .
C11 K2 3.051(5) .
C11 H11 0.9500 .
C12 N4 1.355(6) .
C12 N3 1.358(6) .
C12 K2 2.911(5) .
C13 C14 1.331(7) .
C13 N3 1.383(6) .
C13 H13 0.9500 .
C14 N4 1.382(6) .
C14 H14 0.9500 .
C15 N4 1.441(6) .
C15 C16 1.531(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.497(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.400(7) .
C17 C21 1.411(7) .
C18 C29 1.405(7) .
C18 C19 1.455(7) .
C18 K1 3.038(5) 1_565
C19 C26 1.390(7) .
C19 C20 1.407(7) .
C19 K1 3.049(5) 1_565
C20 C25 1.397(7) .
C20 C21 1.440(7) .
C20 K2 3.177(5) .
C21 C22 1.416(7) .
C21 K2 3.018(5) .
C22 C23 1.388(7) .
C22 K2 3.029(5) .
C22 H22 0.9500 .
C23 C24 1.392(8) .
C23 K2 3.142(5) .
C23 H23 0.9500 .
C24 C25 1.351(8) .
C24 K2 3.252(5) .
C24 H24 0.9500 .
C25 K2 3.287(5) .
C25 H25 0.9500 .
C26 C27 1.350(7) .
C26 K1 3.159(5) 1_565
C26 H26 0.9500 .
C27 C28 1.399(8) .
C27 K1 3.229(6) 1_565
C27 H27 0.9500 .
C28 C29 1.374(7) .
C28 K1 3.244(6) 1_565
C28 H28 0.9500 .
C29 K1 3.154(5) 1_565
C29 H29 0.9500 .
C30 C38 1.389(7) .
C30 C31 1.400(7) .
C30 N3 1.428(6) .
C31 C35 1.359(7) .
C31 C32 1.514(7) .
C32 C34 1.485(8) .
C32 C33 1.500(7) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.383(7) .
C35 H35 0.9500 .
C36 C37 1.380(8) .
C36 H36 0.9500 .
C37 C38 1.373(7) .
C37 H37 0.9500 .
C38 C39 1.518(7) .
C39 C41 1.479(8) .
C39 C40 1.495(7) .
C39 H39A 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.371(7) .
C42 K2 3.038(5) .
C42 H42 0.9500 .
C43 C44 1.395(7) .
C43 K2 3.142(5) .
C43 H43 0.9500 .
C44 K2 3.260(5) .
C45 C46 1.371(7) .
C45 K1 3.400(5) .
C45 H45 0.9500 .
C46 C47 1.403(7) .
C46 H46 0.9500 .
C47 C48 1.367(7) .
C47 H47 0.9500 .
C48 K1 3.244(5) .
C48 H48 0.9500 .
C49 C57 1.386(6) .
C49 C50 1.399(7) .
C49 N1 1.418(6) .
C50 C54 1.384(7) .
C50 C51 1.503(6) .
C51 C52 1.515(7) .
C51 C53 1.532(6) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.368(7) .
C54 H54 0.9500 .
C55 C56 1.369(7) .
C55 H55 0.9500 .
C56 C57 1.387(6) .
C56 H56 0.9500 .
C57 C58 1.505(7) .
C58 C59 1.513(7) .
C58 C60 1.544(6) .
C58 H58 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C66 1.363(7) .
C61 C62 1.386(7) .
C61 K2 3.265(5) .
C61 H61 0.9500 .
C62 C63 1.363(7) .
C62 H62 0.9500 .
C63 C64 1.368(7) .
C63 H63 0.9500 .
C64 C65 1.398(7) .
C64 H64 0.9500 .
C65 C66 1.371(7) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.3900 .
C67 C72 1.3900 .
C67 H67 0.9500 .
C68 C69 1.3900 .
C68 H68 0.9500 .
C69 C70 1.3900 .
C69 H69 0.9500 .
C70 C71 1.3900 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 H71 0.9500 .
C72 H72 0.9500 .
K1 C18 3.038(5) 1_545
K1 C19 3.049(5) 1_545
K1 C29 3.154(5) 1_545
K1 C26 3.159(5) 1_545
K1 C27 3.229(6) 1_545
K1 C28 3.244(6) 1_545
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
N1 C2 C3 N2 0.7(5) . .
N2 C4 C5 C6 -69.9(5) . .
C4 C5 C6 C44 120.8(5) . .
C4 C5 C6 C7 -63.8(6) . .
C4 C5 C6 K1 4.2(5) . .
C44 C6 C7 C48 -178.7(5) . .
C5 C6 C7 C48 5.2(9) . .
K1 C6 C7 C48 -97.4(6) . .
C44 C6 C7 C8 -0.2(5) . .
C5 C6 C7 C8 -176.3(4) . .
K1 C6 C7 C8 81.0(3) . .
C44 C6 C7 K1 -81.3(4) . .
C5 C6 C7 K1 102.6(5) . .
C48 C7 C8 C45 -1.4(7) . .
C6 C7 C8 C45 179.8(4) . .
K1 C7 C8 C45 -84.4(4) . .
C48 C7 C8 C9 179.1(4) . .
C6 C7 C8 C9 0.4(5) . .
K1 C7 C8 C9 96.1(4) . .
C48 C7 C8 K1 83.0(4) . .
C6 C7 C8 K1 -95.7(3) . .
C45 C8 C9 C10 -1.9(10) . .
C7 C8 C9 C10 177.5(5) . .
K1 C8 C9 C10 -106.8(6) . .
C45 C8 C9 C44 -179.8(5) . .
C7 C8 C9 C44 -0.4(5) . .
K1 C8 C9 C44 75.4(4) . .
C45 C8 C9 K2 -96.1(6) . .
C7 C8 C9 K2 83.2(4) . .
K1 C8 C9 K2 159.01(16) . .
C8 C9 C10 C11 -176.6(5) . .
C44 C9 C10 C11 1.1(7) . .
K2 C9 C10 C11 -63.4(4) . .
C8 C9 C10 K2 -113.2(6) . .
C44 C9 C10 K2 64.4(4) . .
C9 C10 C11 C42 -1.1(7) . .
K2 C10 C11 C42 -68.9(4) . .
C9 C10 C11 K2 67.9(4) . .
N3 C13 C14 N4 0.2(6) . .
N4 C15 C16 C17 63.0(6) . .
C15 C16 C17 C18 -108.0(6) . .
C15 C16 C17 C21 67.7(7) . .
C21 C17 C18 C29 179.0(5) . .
C16 C17 C18 C29 -4.6(9) . .
C21 C17 C18 C19 1.2(5) . .
C16 C17 C18 C19 177.6(4) . .
C21 C17 C18 K1 83.3(4) . 1_565
C16 C17 C18 K1 -100.3(5) . 1_565
C17 C18 C19 C26 176.7(4) . .
C29 C18 C19 C26 -1.5(7) . .
K1 C18 C19 C26 71.3(4) 1_565 .
C17 C18 C19 C20 -2.2(5) . .
C29 C18 C19 C20 179.6(4) . .
K1 C18 C19 C20 -107.7(3) 1_565 .
C17 C18 C19 K1 105.4(4) . 1_565
C29 C18 C19 K1 -72.8(4) . 1_565
C26 C19 C20 C25 7.4(10) . .
C18 C19 C20 C25 -173.9(5) . .
K1 C19 C20 C25 105.7(6) 1_565 .
C26 C19 C20 C21 -176.4(5) . .
C18 C19 C20 C21 2.3(5) . .
K1 C19 C20 C21 -78.1(4) 1_565 .
C26 C19 C20 K2 107.7(6) . .
C18 C19 C20 K2 -73.6(4) . .
K1 C19 C20 K2 -154.02(16) 1_565 .
C18 C17 C21 C22 177.0(5) . .
C16 C17 C21 C22 0.6(8) . .
C18 C17 C21 C20 0.3(5) . .
C16 C17 C21 C20 -176.1(4) . .
C18 C17 C21 K2 88.7(4) . .
C16 C17 C21 K2 -87.8(5) . .
C25 C20 C21 C17 175.1(4) . .
C19 C20 C21 C17 -1.7(5) . .
K2 C20 C21 C17 106.6(4) . .
C25 C20 C21 C22 -2.1(7) . .
C19 C20 C21 C22 -178.9(4) . .
K2 C20 C21 C22 -70.6(4) . .
C25 C20 C21 K2 68.5(4) . .
C19 C20 C21 K2 -108.3(3) . .
C17 C21 C22 C23 -174.6(5) . .
C20 C21 C22 C23 1.9(7) . .
K2 C21 C22 C23 -72.0(4) . .
C17 C21 C22 K2 -102.6(5) . .
C20 C21 C22 K2 73.9(4) . .
C21 C22 C23 C24 0.0(8) . .
K2 C22 C23 C24 -69.0(5) . .
C21 C22 C23 K2 68.9(4) . .
C22 C23 C24 C25 -1.6(8) . .
K2 C23 C24 C25 -65.7(5) . .
C22 C23 C24 K2 64.0(4) . .
C23 C24 C25 C20 1.4(8) . .
K2 C24 C25 C20 -61.0(4) . .
C23 C24 C25 K2 62.4(5) . .
C19 C20 C25 C24 176.4(5) . .
C21 C20 C25 C24 0.5(7) . .
K2 C20 C25 C24 62.8(5) . .
C19 C20 C25 K2 113.6(6) . .
C21 C20 C25 K2 -62.3(4) . .
C20 C19 C26 C27 178.1(5) . .
C18 C19 C26 C27 -0.6(7) . .
K1 C19 C26 C27 67.6(5) 1_565 .
C20 C19 C26 K1 110.5(6) . 1_565
C18 C19 C26 K1 -68.2(4) . 1_565
C19 C26 C27 C28 2.6(8) . .
K1 C26 C27 C28 66.1(5) 1_565 .
C19 C26 C27 K1 -63.4(4) . 1_565
C26 C27 C28 C29 -2.8(8) . .
K1 C27 C28 C29 61.6(5) 1_565 .
C26 C27 C28 K1 -64.4(5) . 1_565
C27 C28 C29 C18 0.7(8) . .
K1 C28 C29 C18 63.8(4) 1_565 .
C27 C28 C29 K1 -63.1(5) . 1_565
C17 C18 C29 C28 -176.3(5) . .
C19 C18 C29 C28 1.4(7) . .
K1 C18 C29 C28 -68.5(4) 1_565 .
C17 C18 C29 K1 -107.8(6) . 1_565
C19 C18 C29 K1 69.9(4) . 1_565
C38 C30 C31 C35 1.4(7) . .
N3 C30 C31 C35 -178.2(4) . .
C38 C30 C31 C32 179.7(4) . .
N3 C30 C31 C32 0.0(7) . .
C35 C31 C32 C34 -54.8(7) . .
C30 C31 C32 C34 127.0(6) . .
C35 C31 C32 C33 69.5(7) . .
C30 C31 C32 C33 -108.7(6) . .
C30 C31 C35 C36 -1.0(8) . .
C32 C31 C35 C36 -179.2(5) . .
C31 C35 C36 C37 0.7(9) . .
C35 C36 C37 C38 -1.0(8) . .
C36 C37 C38 C30 1.4(8) . .
C36 C37 C38 C39 -178.0(5) . .
C31 C30 C38 C37 -1.6(7) . .
N3 C30 C38 C37 178.0(4) . .
C31 C30 C38 C39 177.7(4) . .
N3 C30 C38 C39 -2.6(7) . .
C37 C38 C39 C41 -59.2(8) . .
C30 C38 C39 C41 121.5(7) . .
C37 C38 C39 C40 65.6(7) . .
C30 C38 C39 C40 -113.8(6) . .
C10 C11 C42 C43 0.5(7) . .
K2 C11 C42 C43 -71.8(4) . .
C10 C11 C42 K2 72.3(4) . .
C11 C42 C43 C44 0.1(7) . .
K2 C42 C43 C44 -69.3(4) . .
C11 C42 C43 K2 69.5(4) . .
C42 C43 C44 C6 176.6(5) . .
K2 C43 C44 C6 112.1(5) . .
C42 C43 C44 C9 -0.1(7) . .
K2 C43 C44 C9 -64.7(4) . .
C42 C43 C44 K2 64.6(4) . .
C7 C6 C44 C43 -177.0(5) . .
C5 C6 C44 C43 -0.9(9) . .
K1 C6 C44 C43 126.6(5) . .
C7 C6 C44 C9 0.0(5) . .
C5 C6 C44 C9 176.0(4) . .
K1 C6 C44 C9 -56.4(4) . .
C7 C6 C44 K2 -85.1(4) . .
C5 C6 C44 K2 90.9(5) . .
K1 C6 C44 K2 -141.5(2) . .
C10 C9 C44 C43 -0.5(7) . .
C8 C9 C44 C43 177.8(4) . .
K2 C9 C44 C43 62.3(4) . .
C10 C9 C44 C6 -178.0(4) . .
C8 C9 C44 C6 0.3(5) . .
K2 C9 C44 C6 -115.2(4) . .
C10 C9 C44 K2 -62.8(4) . .
C8 C9 C44 K2 115.5(3) . .
C9 C8 C45 C46 179.6(5) . .
C7 C8 C45 C46 0.3(7) . .
K1 C8 C45 C46 -72.4(5) . .
C9 C8 C45 K1 -108.1(6) . .
C7 C8 C45 K1 72.7(4) . .
C8 C45 C46 C47 0.8(8) . .
K1 C45 C46 C47 -56.7(5) . .
C45 C46 C47 C48 -0.7(9) . .
C46 C47 C48 C7 -0.5(8) . .
C46 C47 C48 K1 62.3(5) . .
C6 C7 C48 C47 179.9(5) . .
C8 C7 C48 C47 1.6(7) . .
K1 C7 C48 C47 78.4(5) . .
C6 C7 C48 K1 101.5(6) . .
C8 C7 C48 K1 -76.8(4) . .
C57 C49 C50 C54 -0.4(7) . .
N1 C49 C50 C54 -179.6(4) . .
C57 C49 C50 C51 177.8(4) . .
N1 C49 C50 C51 -1.4(6) . .
C54 C50 C51 C52 80.8(6) . .
C49 C50 C51 C52 -97.3(5) . .
C54 C50 C51 C53 -42.8(6) . .
C49 C50 C51 C53 139.1(5) . .
C49 C50 C54 C55 0.4(7) . .
C51 C50 C54 C55 -177.8(4) . .
C50 C54 C55 C56 0.1(7) . .
C54 C55 C56 C57 -0.7(7) . .
C50 C49 C57 C56 -0.1(7) . .
N1 C49 C57 C56 179.1(4) . .
C50 C49 C57 C58 176.6(4) . .
N1 C49 C57 C58 -4.3(6) . .
C55 C56 C57 C49 0.7(7) . .
C55 C56 C57 C58 -176.0(4) . .
C49 C57 C58 C59 -102.0(5) . .
C56 C57 C58 C59 74.5(6) . .
C49 C57 C58 C60 134.5(5) . .
C56 C57 C58 C60 -48.9(6) . .
C66 C61 C62 C63 1.9(8) . .
K2 C61 C62 C63 110.3(5) . .
C61 C62 C63 C64 -1.0(8) . .
C62 C63 C64 C65 0.2(8) . .
C63 C64 C65 C66 -0.3(8) . .
C62 C61 C66 C65 -2.1(8) . .
K2 C61 C66 C65 -109.7(5) . .
C64 C65 C66 C61 1.2(8) . .
C72 C67 C68 C69 0.0 . .
C67 C68 C69 C70 0.0 . .
C68 C69 C70 C71 0.0 . .
C69 C70 C71 C72 0.0 . .
C70 C71 C72 C67 0.0 . .
C68 C67 C72 C71 0.0 . .
N2 C1 K1 C7 -13.4(4) . .
N1 C1 K1 C7 138.1(4) . .
N2 C1 K1 C8 -33.0(4) . .
N1 C1 K1 C8 118.5(4) . .
N2 C1 K1 C18 139.1(4) . 1_545
N1 C1 K1 C18 -69.4(5) . 1_545
N2 C1 K1 C19 144.5(4) . 1_545
N1 C1 K1 C19 -63.9(4) . 1_545
N2 C1 K1 C29 -172.3(3) . 1_545
N1 C1 K1 C29 -20.7(6) . 1_545
N2 C1 K1 C26 168.0(4) . 1_545
N1 C1 K1 C26 -40.4(4) . 1_545
N2 C1 K1 C27 -167.4(4) . 1_545
N1 C1 K1 C27 -15.9(4) . 1_545
N2 C1 K1 C48 11.4(4) . .
N1 C1 K1 C48 162.9(4) . .
N2 C1 K1 C28 -153.7(3) . 1_545
N1 C1 K1 C28 -2.2(5) . 1_545
N2 C1 K1 C45 -25.1(5) . .
N1 C1 K1 C45 126.4(4) . .
N2 C1 K1 C6 -26.1(4) . .
N1 C1 K1 C6 125.5(4) . .
C48 C7 K1 C1 104.3(3) . .
C6 C7 K1 C1 -29.3(3) . .
C8 C7 K1 C1 -136.3(3) . .
C48 C7 K1 C8 -119.4(4) . .
C6 C7 K1 C8 106.9(4) . .
C48 C7 K1 C18 -56.1(3) . 1_545
C6 C7 K1 C18 170.3(3) . 1_545
C8 C7 K1 C18 63.3(3) . 1_545
C48 C7 K1 C19 -34.0(4) . 1_545
C6 C7 K1 C19 -167.6(3) . 1_545
C8 C7 K1 C19 85.5(4) . 1_545
C48 C7 K1 C29 -86.1(3) . 1_545
C6 C7 K1 C29 140.3(3) . 1_545
C8 C7 K1 C29 33.4(3) . 1_545
C48 C7 K1 C27 -133.3(3) . 1_545
C6 C7 K1 C27 93.1(4) . 1_545
C8 C7 K1 C27 -13.8(5) . 1_545
C6 C7 K1 C48 -133.6(5) . .
C8 C7 K1 C48 119.4(4) . .
C48 C7 K1 C28 -113.5(3) . 1_545
C6 C7 K1 C28 112.9(3) . 1_545
C8 C7 K1 C28 5.9(4) . 1_545
C48 C7 K1 C45 -88.7(3) . .
C6 C7 K1 C45 137.6(4) . .
C8 C7 K1 C45 30.7(3) . .
C48 C7 K1 C6 133.6(5) . .
C8 C7 K1 C6 -106.9(4) . .
C45 C8 K1 C1 164.9(3) . .
C9 C8 K1 C1 -60.7(3) . .
C7 C8 K1 C1 45.5(3) . .
C45 C8 K1 C7 119.4(5) . .
C9 C8 K1 C7 -106.3(4) . .
C45 C8 K1 C18 -10.2(4) . 1_545
C9 C8 K1 C18 124.2(3) . 1_545
C7 C8 K1 C18 -129.5(3) . 1_545
C45 C8 K1 C19 -11.9(4) . 1_545
C9 C8 K1 C19 122.5(3) . 1_545
C7 C8 K1 C19 -131.2(3) . 1_545
C45 C8 K1 C29 -31.8(4) . 1_545
C9 C8 K1 C29 102.6(3) . 1_545
C7 C8 K1 C29 -151.1(3) . 1_545
C45 C8 K1 C26 -52.5(5) . 1_545
C9 C8 K1 C26 81.9(4) . 1_545
C7 C8 K1 C26 -171.9(3) . 1_545
C45 C8 K1 C27 -68.7(4) . 1_545
C9 C8 K1 C27 65.7(3) . 1_545
C7 C8 K1 C27 172.0(3) . 1_545
C45 C8 K1 C48 87.7(4) . .
C9 C8 K1 C48 -137.9(4) . .
C7 C8 K1 C48 -31.7(3) . .
C45 C8 K1 C28 -55.9(4) . 1_545
C9 C8 K1 C28 78.4(3) . 1_545
C7 C8 K1 C28 -175.3(3) . 1_545
C9 C8 K1 C45 134.4(5) . .
C7 C8 K1 C45 -119.4(5) . .
C45 C8 K1 C6 155.3(4) . .
C9 C8 K1 C6 -70.3(3) . .
C7 C8 K1 C6 36.0(3) . .
C47 C48 K1 C1 162.8(3) . .
C7 C48 K1 C1 -75.0(3) . .
C47 C48 K1 C7 -122.3(5) . .
C47 C48 K1 C8 -87.6(4) . .
C7 C48 K1 C8 34.7(3) . .
C47 C48 K1 C18 12.3(4) . 1_545
C7 C48 K1 C18 134.6(3) . 1_545
C47 C48 K1 C19 37.2(4) . 1_545
C7 C48 K1 C19 159.4(3) . 1_545
C47 C48 K1 C29 -15.5(4) . 1_545
C7 C48 K1 C29 106.8(3) . 1_545
C47 C48 K1 C26 39.4(5) . 1_545
C7 C48 K1 C26 161.7(3) . 1_545
C47 C48 K1 C27 -20.3(6) . 1_545
C7 C48 K1 C27 102.0(5) . 1_545
C47 C48 K1 C28 -32.9(4) . 1_545
C7 C48 K1 C28 89.4(3) . 1_545
C47 C48 K1 C45 -54.8(3) . .
C7 C48 K1 C45 67.5(3) . .
C47 C48 K1 C6 -146.6(4) . .
C7 C48 K1 C6 -24.3(3) . .
C46 C45 K1 C1 106.0(3) . .
C8 C45 K1 C1 -18.8(4) . .
C46 C45 K1 C7 89.3(4) . .
C8 C45 K1 C7 -35.4(3) . .
C46 C45 K1 C8 124.8(5) . .
C46 C45 K1 C18 -64.8(3) . 1_545
C8 C45 K1 C18 170.5(3) . 1_545
C46 C45 K1 C19 -63.9(4) . 1_545
C8 C45 K1 C19 171.3(3) . 1_545
C46 C45 K1 C29 -88.3(3) . 1_545
C8 C45 K1 C29 147.0(4) . 1_545
C46 C45 K1 C26 -90.1(4) . 1_545
C8 C45 K1 C26 145.2(3) . 1_545
C46 C45 K1 C27 -112.3(3) . 1_545
C8 C45 K1 C27 122.9(3) . 1_545
C46 C45 K1 C48 54.8(3) . .
C8 C45 K1 C48 -70.0(3) . .
C46 C45 K1 C28 -109.7(3) . 1_545
C8 C45 K1 C28 125.5(3) . 1_545
C46 C45 K1 C6 107.0(3) . .
C8 C45 K1 C6 -17.8(3) . .
C44 C6 K1 C1 -103.0(3) . .
C7 C6 K1 C1 147.3(3) . .
C5 C6 K1 C1 31.0(3) . .
C44 C6 K1 C7 109.7(4) . .
C5 C6 K1 C7 -116.3(5) . .
C44 C6 K1 C8 66.7(3) . .
C7 C6 K1 C8 -42.9(3) . .
C5 C6 K1 C8 -159.3(4) . .
C44 C6 K1 C18 94.1(4) . 1_545
C7 C6 K1 C18 -15.6(5) . 1_545
C5 C6 K1 C18 -131.9(4) . 1_545
C44 C6 K1 C29 56.6(3) . 1_545
C7 C6 K1 C29 -53.1(4) . 1_545
C5 C6 K1 C29 -169.4(3) . 1_545
C44 C6 K1 C26 -53.2(6) . 1_545
C7 C6 K1 C26 -162.8(5) . 1_545
C5 C6 K1 C26 80.8(6) . 1_545
C44 C6 K1 C27 -14.3(4) . 1_545
C7 C6 K1 C27 -124.0(3) . 1_545
C5 C6 K1 C27 119.7(4) . 1_545
C44 C6 K1 C48 135.8(3) . .
C7 C6 K1 C48 26.1(3) . .
C5 C6 K1 C48 -90.2(4) . .
C44 C6 K1 C28 21.4(4) . 1_545
C7 C6 K1 C28 -88.3(3) . 1_545
C5 C6 K1 C28 155.4(3) . 1_545
C44 C6 K1 C45 77.8(3) . .
C7 C6 K1 C45 -31.9(3) . .
C5 C6 K1 C45 -148.2(4) . .
N4 C12 K2 C21 26.0(4) . .
N3 C12 K2 C21 -127.4(4) . .
N4 C12 K2 C22 2.3(4) . .
N3 C12 K2 C22 -151.0(4) . .
N4 C12 K2 C42 148.2(4) . .
N3 C12 K2 C42 -5.2(5) . .
N4 C12 K2 C11 165.7(4) . .
N3 C12 K2 C11 12.4(4) . .
N4 C12 K2 C43 159.2(3) . .
N3 C12 K2 C43 5.8(6) . .
N4 C12 K2 C23 0.5(4) . .
N3 C12 K2 C23 -152.9(4) . .
N4 C12 K2 C10 -168.6(4) . .
N3 C12 K2 C10 38.0(4) . .
N4 C12 K2 C20 49.3(4) . .
N3 C12 K2 C20 -104.1(4) . .
N4 C12 K2 C24 27.8(5) . .
N3 C12 K2 C24 -125.6(4) . .
N4 C12 K2 C44 -158.1(3) . .
N3 C12 K2 C44 48.5(5) . .
N4 C12 K2 C9 -151.4(4) . .
N3 C12 K2 C9 55.2(5) . .
C17 C21 K2 C12 11.5(4) . .
C22 C21 K2 C12 -118.6(3) . .
C20 C21 K2 C12 119.0(3) . .
C17 C21 K2 C22 130.1(5) . .
C20 C21 K2 C22 -122.3(5) . .
C17 C21 K2 C42 -109.2(4) . .
C22 C21 K2 C42 120.6(3) . .
C20 C21 K2 C42 -1.7(4) . .
C17 C21 K2 C11 -83.0(4) . .
C22 C21 K2 C11 146.9(3) . .
C20 C21 K2 C11 24.5(4) . .
C17 C21 K2 C43 -139.1(3) . .
C22 C21 K2 C43 90.8(3) . .
C20 C21 K2 C43 -31.5(4) . .
C17 C21 K2 C23 160.9(5) . .
C22 C21 K2 C23 30.8(3) . .
C20 C21 K2 C23 -91.6(4) . .
C17 C21 K2 C10 -83.8(7) . .
C22 C21 K2 C10 146.1(5) . .
C20 C21 K2 C10 23.7(7) . .
C17 C21 K2 C20 -107.5(5) . .
C22 C21 K2 C20 122.3(5) . .
C17 C21 K2 C24 -166.9(5) . .
C22 C21 K2 C24 63.0(3) . .
C20 C21 K2 C24 -59.4(3) . .
C17 C21 K2 C44 -165.0(3) . .
C22 C21 K2 C44 64.9(4) . .
C20 C21 K2 C44 -57.5(4) . .
C17 C21 K2 C9 -175.2(4) . .
C22 C21 K2 C9 54.7(6) . .
C20 C21 K2 C9 -67.7(5) . .
C23 C22 K2 C12 -176.4(4) . .
C21 C22 K2 C12 61.0(3) . .
C23 C22 K2 C21 122.6(5) . .
C23 C22 K2 C42 44.0(4) . .
C21 C22 K2 C42 -78.6(4) . .
C23 C22 K2 C11 52.7(6) . .
C21 C22 K2 C11 -69.8(5) . .
C23 C22 K2 C43 18.5(4) . .
C21 C22 K2 C43 -104.1(3) . .
C21 C22 K2 C23 -122.6(5) . .
C23 C22 K2 C10 -28.7(7) . .
C21 C22 K2 C10 -151.3(4) . .
C23 C22 K2 C20 91.1(4) . .
C21 C22 K2 C20 -31.5(3) . .
C23 C22 K2 C24 29.0(3) . .
C21 C22 K2 C24 -93.6(4) . .
C23 C22 K2 C44 -9.9(4) . .
C21 C22 K2 C44 -132.5(3) . .
C23 C22 K2 C9 -32.7(5) . .
C21 C22 K2 C9 -155.3(3) . .
C43 C42 K2 C12 165.1(3) . .
C11 C42 K2 C12 41.0(4) . .
C43 C42 K2 C21 -94.7(3) . .
C11 C42 K2 C21 141.2(3) . .
C43 C42 K2 C22 -63.1(4) . .
C11 C42 K2 C22 172.8(3) . .
C43 C42 K2 C11 124.1(5) . .
C11 C42 K2 C43 -124.1(5) . .
C43 C42 K2 C23 -44.1(3) . .
C11 C42 K2 C23 -168.2(3) . .
C43 C42 K2 C10 94.0(3) . .
C11 C42 K2 C10 -30.1(3) . .
C43 C42 K2 C20 -95.5(3) . .
C11 C42 K2 C20 140.5(3) . .
C43 C42 K2 C24 -52.5(3) . .
C11 C42 K2 C24 -176.6(3) . .
C43 C42 K2 C44 29.0(3) . .
C11 C42 K2 C44 -95.1(3) . .
C43 C42 K2 C9 62.2(3) . .
C11 C42 K2 C9 -61.8(3) . .
C10 C11 K2 C12 91.9(3) . .
C42 C11 K2 C12 -144.9(3) . .
C10 C11 K2 C21 -179.5(3) . .
C42 C11 K2 C21 -56.3(4) . .
C10 C11 K2 C22 -137.7(4) . .
C42 C11 K2 C22 -14.5(6) . .
C10 C11 K2 C42 -123.2(5) . .
C10 C11 K2 C43 -93.4(3) . .
C42 C11 K2 C43 29.8(3) . .
C10 C11 K2 C23 -106.8(3) . .
C42 C11 K2 C23 16.4(4) . .
C42 C11 K2 C10 123.2(5) . .
C10 C11 K2 C20 -167.6(3) . .
C42 C11 K2 C20 -44.4(3) . .
C10 C11 K2 C24 -119.5(3) . .
C42 C11 K2 C24 3.7(4) . .
C10 C11 K2 C44 -61.4(3) . .
C42 C11 K2 C44 61.8(3) . .
C10 C11 K2 C9 -28.5(3) . .
C42 C11 K2 C9 94.7(3) . .
C42 C43 K2 C12 -22.4(4) . .
C44 C43 K2 C12 103.9(4) . .
C42 C43 K2 C21 100.8(3) . .
C44 C43 K2 C21 -132.8(3) . .
C42 C43 K2 C22 131.5(3) . .
C44 C43 K2 C22 -102.2(3) . .
C44 C43 K2 C42 126.3(5) . .
C42 C43 K2 C11 -31.4(3) . .
C44 C43 K2 C11 94.9(3) . .
C42 C43 K2 C23 139.5(3) . .
C44 C43 K2 C23 -94.2(3) . .
C42 C43 K2 C10 -64.1(3) . .
C44 C43 K2 C10 62.2(3) . .
C42 C43 K2 C20 87.2(3) . .
C44 C43 K2 C20 -146.5(3) . .
C42 C43 K2 C24 123.7(3) . .
C44 C43 K2 C24 -110.0(3) . .
C42 C43 K2 C44 -126.3(5) . .
C42 C43 K2 C9 -95.7(3) . .
C44 C43 K2 C9 30.6(3) . .
C22 C23 K2 C12 4.2(4) . .
C24 C23 K2 C12 130.0(4) . .
C22 C23 K2 C21 -32.2(3) . .
C24 C23 K2 C21 93.7(4) . .
C24 C23 K2 C22 125.9(6) . .
C22 C23 K2 C42 -146.1(4) . .
C24 C23 K2 C42 -20.2(4) . .
C22 C23 K2 C11 -154.0(3) . .
C24 C23 K2 C11 -28.1(5) . .
C22 C23 K2 C43 -163.6(4) . .
C24 C23 K2 C43 -37.7(4) . .
C22 C23 K2 C10 167.8(3) . .
C24 C23 K2 C10 -66.3(4) . .
C22 C23 K2 C20 -66.8(3) . .
C24 C23 K2 C20 59.1(4) . .
C22 C23 K2 C24 -125.9(6) . .
C22 C23 K2 C44 171.3(4) . .
C24 C23 K2 C44 -62.8(4) . .
C22 C23 K2 C9 156.6(3) . .
C24 C23 K2 C9 -77.5(4) . .
C11 C10 K2 C12 -92.0(3) . .
C9 C10 K2 C12 141.1(3) . .
C11 C10 K2 C21 1.2(7) . .
C9 C10 K2 C21 -125.6(6) . .
C11 C10 K2 C22 120.5(5) . .
C9 C10 K2 C22 -6.4(6) . .
C11 C10 K2 C42 32.0(3) . .
C9 C10 K2 C42 -94.9(3) . .
C9 C10 K2 C11 -126.9(4) . .
C11 C10 K2 C43 64.9(3) . .
C9 C10 K2 C43 -62.0(3) . .
C11 C10 K2 C23 102.0(4) . .
C9 C10 K2 C23 -24.9(4) . .
C11 C10 K2 C20 17.4(4) . .
C9 C10 K2 C20 -109.4(3) . .
C11 C10 K2 C24 73.9(3) . .
C9 C10 K2 C24 -52.9(4) . .
C11 C10 K2 C44 97.0(3) . .
C9 C10 K2 C44 -29.9(3) . .
C11 C10 K2 C9 126.9(4) . .
C25 C20 K2 C12 174.5(4) . .
C19 C20 K2 C12 41.6(4) . .
C21 C20 K2 C12 -60.6(3) . .
C25 C20 K2 C21 -124.9(5) . .
C19 C20 K2 C21 102.2(5) . .
C25 C20 K2 C22 -93.0(4) . .
C19 C20 K2 C22 134.1(4) . .
C21 C20 K2 C22 31.9(3) . .
C25 C20 K2 C42 53.7(4) . .
C19 C20 K2 C42 -79.2(4) . .
C21 C20 K2 C42 178.5(3) . .
C25 C20 K2 C11 72.2(4) . .
C19 C20 K2 C11 -60.7(4) . .
C21 C20 K2 C11 -162.9(3) . .
C25 C20 K2 C43 28.0(4) . .
C19 C20 K2 C43 -104.9(4) . .
C21 C20 K2 C43 152.9(3) . .
C25 C20 K2 C23 -59.5(4) . .
C19 C20 K2 C23 167.6(4) . .
C21 C20 K2 C23 65.4(3) . .
C25 C20 K2 C10 64.1(4) . .
C19 C20 K2 C10 -68.8(4) . .
C21 C20 K2 C10 -171.1(3) . .
C25 C20 K2 C24 -27.6(3) . .
C19 C20 K2 C24 -160.5(5) . .
C21 C20 K2 C24 97.3(4) . .
C25 C20 K2 C44 12.8(4) . .
C19 C20 K2 C44 -120.1(3) . .
C21 C20 K2 C44 137.7(3) . .
C25 C20 K2 C9 24.8(5) . .
C19 C20 K2 C9 -108.1(4) . .
C21 C20 K2 C9 149.7(3) . .
C25 C24 K2 C12 60.8(4) . .
C23 C24 K2 C12 -67.2(5) . .
C25 C24 K2 C21 63.0(4) . .
C23 C24 K2 C21 -64.9(4) . .
C25 C24 K2 C22 98.0(4) . .
C23 C24 K2 C22 -30.0(3) . .
C25 C24 K2 C42 -70.8(4) . .
C23 C24 K2 C42 161.2(4) . .
C25 C24 K2 C11 -72.5(4) . .
C23 C24 K2 C11 159.5(3) . .
C25 C24 K2 C43 -91.9(4) . .
C23 C24 K2 C43 140.1(4) . .
C25 C24 K2 C23 128.0(6) . .
C25 C24 K2 C10 -99.4(4) . .
C23 C24 K2 C10 132.6(3) . .
C25 C24 K2 C20 28.8(3) . .
C23 C24 K2 C20 -99.1(4) . .
C25 C24 K2 C44 -115.6(4) . .
C23 C24 K2 C44 116.4(4) . .
C25 C24 K2 C9 -119.9(3) . .
C23 C24 K2 C9 112.1(4) . .
C43 C44 K2 C12 -111.0(3) . .
C6 C44 K2 C12 118.7(4) . .
C9 C44 K2 C12 13.7(4) . .
C43 C44 K2 C21 63.2(4) . .
C6 C44 K2 C21 -67.0(4) . .
C9 C44 K2 C21 -172.1(3) . .
C43 C44 K2 C22 91.4(3) . .
C6 C44 K2 C22 -38.8(4) . .
C9 C44 K2 C22 -143.8(3) . .
C43 C44 K2 C42 -29.5(3) . .
C6 C44 K2 C42 -159.8(4) . .
C9 C44 K2 C42 95.2(3) . .
C43 C44 K2 C11 -64.0(3) . .
C6 C44 K2 C11 165.8(4) . .
C9 C44 K2 C11 60.7(3) . .
C6 C44 K2 C43 -130.2(5) . .
C9 C44 K2 C43 124.7(5) . .
C43 C44 K2 C23 87.1(3) . .
C6 C44 K2 C23 -43.1(4) . .
C9 C44 K2 C23 -148.2(3) . .
C43 C44 K2 C10 -96.2(3) . .
C6 C44 K2 C10 133.6(4) . .
C9 C44 K2 C10 28.5(3) . .
C43 C44 K2 C20 38.0(3) . .
C6 C44 K2 C20 -92.2(4) . .
C9 C44 K2 C20 162.7(3) . .
C43 C44 K2 C24 64.8(3) . .
C6 C44 K2 C24 -65.5(4) . .
C9 C44 K2 C24 -170.5(3) . .
C43 C44 K2 C9 -124.7(5) . .
C6 C44 K2 C9 105.1(5) . .
C10 C9 K2 C12 -44.3(3) . .
C8 C9 K2 C12 87.6(4) . .
C44 C9 K2 C12 -170.7(3) . .
C10 C9 K2 C21 143.2(4) . .
C8 C9 K2 C21 -84.9(5) . .
C44 C9 K2 C21 16.8(6) . .
C10 C9 K2 C22 177.2(3) . .
C8 C9 K2 C22 -50.9(4) . .
C44 C9 K2 C22 50.8(4) . .
C10 C9 K2 C42 64.0(3) . .
C8 C9 K2 C42 -164.1(4) . .
C44 C9 K2 C42 -62.4(3) . .
C10 C9 K2 C11 29.3(3) . .
C8 C9 K2 C11 161.1(4) . .
C44 C9 K2 C11 -97.1(3) . .
C10 C9 K2 C43 96.8(3) . .
C8 C9 K2 C43 -131.3(4) . .
C44 C9 K2 C43 -29.6(3) . .
C10 C9 K2 C23 162.0(3) . .
C8 C9 K2 C23 -66.1(4) . .
C44 C9 K2 C23 35.6(3) . .
C8 C9 K2 C10 131.9(5) . .
C44 C9 K2 C10 -126.4(5) . .
C10 C9 K2 C20 101.3(3) . .
C8 C9 K2 C20 -126.8(3) . .
C44 C9 K2 C20 -25.1(4) . .
C10 C9 K2 C24 136.3(3) . .
C8 C9 K2 C24 -91.8(4) . .
C44 C9 K2 C24 9.9(3) . .
C10 C9 K2 C44 126.4(5) . .
C8 C9 K2 C44 -101.7(5) . .
N2 C1 N1 C2 0.8(5) . .
K1 C1 N1 C2 -156.5(3) . .
N2 C1 N1 C49 177.2(4) . .
K1 C1 N1 C49 19.9(6) . .
C3 C2 N1 C1 -1.0(5) . .
C3 C2 N1 C49 -177.4(4) . .
C57 C49 N1 C1 97.7(5) . .
C50 C49 N1 C1 -83.1(6) . .
C57 C49 N1 C2 -86.3(6) . .
C50 C49 N1 C2 92.9(5) . .
N1 C1 N2 C3 -0.3(5) . .
K1 C1 N2 C3 156.1(3) . .
N1 C1 N2 C4 -174.9(4) . .
K1 C1 N2 C4 -18.4(6) . .
C2 C3 N2 C1 -0.3(6) . .
C2 C3 N2 C4 174.4(4) . .
C5 C4 N2 C1 89.5(5) . .
C5 C4 N2 C3 -84.5(5) . .
N4 C12 N3 C13 0.9(5) . .
K2 C12 N3 C13 158.5(3) . .
N4 C12 N3 C30 177.8(4) . .
K2 C12 N3 C30 -24.6(7) . .
C14 C13 N3 C12 -0.7(6) . .
C14 C13 N3 C30 -177.6(4) . .
C38 C30 N3 C12 102.4(5) . .
C31 C30 N3 C12 -77.9(6) . .
C38 C30 N3 C13 -81.0(6) . .
C31 C30 N3 C13 98.7(6) . .
N3 C12 N4 C14 -0.8(5) . .
K2 C12 N4 C14 -160.4(3) . .
N3 C12 N4 C15 179.2(4) . .
K2 C12 N4 C15 19.6(6) . .
C13 C14 N4 C12 0.4(6) . .
C13 C14 N4 C15 -179.6(4) . .
C16 C15 N4 C12 -101.8(5) . .
C16 C15 N4 C14 78.2(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.500 233.6 17.0
2 0.000 0.500 0.000 233.6 17.0
