#------------------------------------------------------------------------------
#$Date: 2022-05-07 06:38:03 +0300 (Sat, 07 May 2022) $
#$Revision: 275206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/21/4032106.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_4032106
loop_
_publ_author_name
'Saegusa, Yuta'
'Ishizuka, Tomoya'
'Shiota, Yoshihito'
'Yoshizawa, Kazunari'
'Kojima, Takahiko'
_publ_section_title
;
 Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused
 Porphyrin-Stepwise Protonation Induced by Rigid Ring-Fused Structure.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              322
_journal_page_last               330
_journal_paper_doi               10.1021/acs.joc.6b02419
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C60 H54 N4'
_chemical_formula_weight         831.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.120(4)
_cell_angle_gamma                90
_cell_formula_units_Z            14
_cell_length_a                   20.774(5)
_cell_length_b                   29.800(8)
_cell_length_c                   30.233(8)
_cell_measurement_temperature    120(2)
_cell_volume                     17788(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.472
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.472
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            97443
_diffrn_reflns_point_group_measured_fraction_full 0.472
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         19.404
_diffrn_reflns_theta_min         0.984
_exptl_absorpt_coefficient_mu    0.063
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6188
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2059
_refine_ls_number_reflns         15178
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+90.0894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10460
_reflns_number_total             15178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b02419_si_002.cif
_cod_data_source_block           gusa41
_cod_depositor_comments          'Adding full bibliography for 4032106.cif.'
_cod_database_code               4032106
_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   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 0.0957(3) 0.5719(2) 0.0243(2) 0.0375(17) Uani 1 1 d . .
H1 H 0.0913 0.5429 0.0187 0.045 Uiso 1 1 calc R U
N2 N 0.1349(3) 0.4998(2) -0.0255(2) 0.0450(19) Uani 1 1 d . .
N3 N 0.0953(3) 0.4174(2) 0.0076(2) 0.0476(19) Uani 1 1 d . .
H2 H 0.0928 0.4468 0.0091 0.057 Uiso 1 1 calc R U
N4 N 0.0560(3) 0.4892(2) 0.0558(2) 0.0344(17) Uani 1 1 d . .
N5 N 0.6406(3) 0.74867(18) 0.57354(19) 0.0270(15) Uani 1 1 d . .
H3 H 0.5978 0.7465 0.5565 0.032 Uiso 1 1 calc R U
N6 N 0.5531(3) 0.73165(19) 0.4809(2) 0.0291(16) Uani 1 1 d . .
N7 N 0.4189(3) 0.72739(18) 0.48640(19) 0.0257(15) Uani 1 1 d . .
H4 H 0.4611 0.7326 0.5033 0.031 Uiso 1 1 calc R U
N8 N 0.5051(3) 0.74869(18) 0.5775(2) 0.0263(15) Uani 1 1 d . .
N9 N 0.5469(3) 0.60874(18) 0.45813(19) 0.0278(16) Uani 1 1 d . .
H5 H 0.5288 0.6145 0.4802 0.033 Uiso 1 1 calc R U
N10 N 0.4220(3) 0.61088(18) 0.4800(2) 0.0238(15) Uani 1 1 d . .
N11 N 0.4548(3) 0.63028(17) 0.57714(19) 0.0223(15) Uani 1 1 d . .
H6 H 0.4720 0.6288 0.5540 0.027 Uiso 1 1 calc R U
N12 N 0.5775(3) 0.63178(18) 0.5547(2) 0.0278(15) Uani 1 1 d . .
N13 N 0.3891(3) 0.48759(17) 0.4546(2) 0.0228(15) Uani 1 1 d . .
H7 H 0.4312 0.4923 0.4719 0.027 Uiso 1 1 calc R U
N14 N 0.4744(3) 0.51106(18) 0.5462(2) 0.0266(15) Uani 1 1 d . .
C1 C 0.0718(4) 0.5935(3) 0.0557(3) 0.033(2) Uani 1 1 d . .
C2 C 0.0882(4) 0.6398(3) 0.0529(3) 0.039(2) Uani 1 1 d . .
H8 H 0.0770 0.6636 0.0701 0.047 Uiso 1 1 calc R U
C3 C 0.1226(4) 0.6441(3) 0.0213(3) 0.033(2) Uani 1 1 d . .
H9 H 0.1402 0.6713 0.0134 0.040 Uiso 1 1 calc R U
C4 C 0.1279(4) 0.6012(3) 0.0021(3) 0.042(2) Uani 1 1 d . .
C5 C 0.1606(4) 0.5831(3) -0.0278(3) 0.036(2) Uani 1 1 d . .
C6 C 0.1628(4) 0.5380(3) -0.0384(3) 0.046(2) Uani 1 1 d . .
C7 C 0.2066(4) 0.5297(3) -0.0670(3) 0.040(2) Uani 1 1 d . .
C8 C 0.2070(4) 0.4829(3) -0.0712(3) 0.050(2) Uani 1 1 d . .
C9 C 0.1630(4) 0.4673(3) -0.0459(3) 0.043(2) Uani 1 1 d . .
C10 C 0.1624(4) 0.4204(3) -0.0455(3) 0.045(2) Uani 1 1 d . .
C11 C 0.1268(4) 0.3952(3) -0.0201(3) 0.049(2) Uani 1 1 d . .
C12 C 0.1192(5) 0.3489(3) -0.0122(3) 0.059(3) Uani 1 1 d . .
H10 H 0.1370 0.3247 -0.0253 0.071 Uiso 1 1 calc R U
C13 C 0.0820(5) 0.3456(3) 0.0175(3) 0.054(3) Uani 1 1 d . .
H11 H 0.0671 0.3181 0.0269 0.065 Uiso 1 1 calc R U
C14 C 0.0684(4) 0.3884(3) 0.0324(3) 0.037(2) Uani 1 1 d . .
C15 C 0.0369(4) 0.4057(3) 0.0636(3) 0.039(2) Uani 1 1 d . .
C16 C 0.0345(4) 0.4516(3) 0.0733(3) 0.034(2) Uani 1 1 d . .
C17 C 0.0033(4) 0.4592(3) 0.1092(3) 0.042(2) Uani 1 1 d . .
C18 C 0.0035(4) 0.5049(3) 0.1144(3) 0.035(2) Uani 1 1 d . .
C19 C 0.0359(4) 0.5221(3) 0.0801(3) 0.035(2) Uani 1 1 d . .
C20 C 0.0405(4) 0.5684(3) 0.0822(2) 0.031(2) Uani 1 1 d . .
C21 C 0.2051(4) 0.6056(3) -0.0520(2) 0.036(2) Uani 1 1 d . .
C22 C 0.2343(4) 0.5724(3) -0.0732(3) 0.040(2) Uani 1 1 d . .
C23 C 0.2806(4) 0.5828(3) -0.0948(3) 0.049(2) Uani 1 1 d . .
H12 H 0.2983 0.5598 -0.1094 0.059 Uiso 1 1 calc R U
C24 C 0.3024(4) 0.6270(3) -0.0958(3) 0.057(3) Uani 1 1 d . .
C25 C 0.2729(5) 0.6604(3) -0.0758(3) 0.066(3) Uani 1 1 d . .
H13 H 0.2856 0.6909 -0.0774 0.079 Uiso 1 1 calc R U
C26 C 0.2252(4) 0.6497(3) -0.0536(3) 0.052(2) Uani 1 1 d . .
H14 H 0.2066 0.6727 -0.0396 0.062 Uiso 1 1 calc R U
C27 C 0.3568(5) 0.6401(4) -0.1179(4) 0.078(3) Uani 1 1 d . .
C28 C 0.4187(6) 0.6185(6) -0.0941(6) 0.178(8) Uani 1 1 d . .
H15 H 0.4455 0.6144 -0.1154 0.267 Uiso 1 1 calc R U
H16 H 0.4092 0.5892 -0.0829 0.267 Uiso 1 1 calc R U
H17 H 0.4441 0.6370 -0.0676 0.267 Uiso 1 1 calc R U
C29 C 0.3404(8) 0.6134(4) -0.1671(5) 0.160(6) Uani 1 1 d . .
H18 H 0.3783 0.6172 -0.1797 0.240 Uiso 1 1 calc R U
H19 H 0.2990 0.6255 -0.1892 0.240 Uiso 1 1 calc R U
H20 H 0.3341 0.5814 -0.1621 0.240 Uiso 1 1 calc R U
C30 C 0.3560(6) 0.6866(4) -0.1308(4) 0.111(4) Uani 1 1 d . .
H21 H 0.3763 0.7047 -0.1030 0.167 Uiso 1 1 calc R U
H22 H 0.3091 0.6962 -0.1457 0.167 Uiso 1 1 calc R U
H23 H 0.3819 0.6904 -0.1526 0.167 Uiso 1 1 calc R U
C31 C 0.2060(5) 0.4054(3) -0.0723(3) 0.050(2) Uani 1 1 d . .
C32 C 0.2333(5) 0.4433(3) -0.0861(3) 0.057(3) Uani 1 1 d . .
C33 C 0.2823(5) 0.4400(3) -0.1102(3) 0.063(3) Uani 1 1 d . .
H24 H 0.2993 0.4665 -0.1201 0.076 Uiso 1 1 calc R U
C34 C 0.3055(6) 0.3977(4) -0.1194(4) 0.075(3) Uani 1 1 d . .
C35 C 0.2769(6) 0.3617(4) -0.1061(4) 0.081(3) Uani 1 1 d . .
H25 H 0.2904 0.3328 -0.1131 0.097 Uiso 1 1 calc R U
C36 C 0.2270(5) 0.3642(3) -0.0817(3) 0.066(3) Uani 1 1 d . .
H26 H 0.2092 0.3377 -0.0726 0.080 Uiso 1 1 calc R U
C37 C 0.3580(6) 0.3949(4) -0.1450(4) 0.093(3) Uani 1 1 d . U
C38 C 0.4058(8) 0.4354(5) -0.1334(6) 0.177(6) Uani 1 1 d . U
H27 H 0.4231 0.4414 -0.1595 0.266 Uiso 1 1 calc R U
H28 H 0.4437 0.4289 -0.1054 0.266 Uiso 1 1 calc R U
H29 H 0.3811 0.4617 -0.1278 0.266 Uiso 1 1 calc R U
C39 C 0.3298(7) 0.3957(6) -0.1952(5) 0.158(6) Uani 1 1 d . U
H30 H 0.3036 0.4233 -0.2049 0.238 Uiso 1 1 calc R U
H31 H 0.3001 0.3696 -0.2056 0.238 Uiso 1 1 calc R U
H32 H 0.3666 0.3946 -0.2091 0.238 Uiso 1 1 calc R U
C40 C 0.4022(6) 0.3524(4) -0.1282(4) 0.119(4) Uani 1 1 d . U
H33 H 0.3789 0.3262 -0.1454 0.178 Uiso 1 1 calc R U
H34 H 0.4096 0.3481 -0.0949 0.178 Uiso 1 1 calc R U
H35 H 0.4459 0.3563 -0.1337 0.178 Uiso 1 1 calc R U
C41 C 0.0051(4) 0.3820(3) 0.0945(3) 0.044(2) Uani 1 1 d . .
C42 C -0.0172(4) 0.4148(3) 0.1214(3) 0.039(2) Uani 1 1 d . .
C43 C -0.0492(4) 0.4024(3) 0.1529(3) 0.043(2) Uani 1 1 d . .
H37 H -0.0641 0.4246 0.1700 0.052 Uiso 1 1 calc R U
C44 C -0.0603(4) 0.3559(3) 0.1600(3) 0.048(2) Uani 1 1 d . .
C45 C -0.0412(4) 0.3255(3) 0.1321(3) 0.053(3) Uani 1 1 d . .
H38 H -0.0498 0.2946 0.1356 0.064 Uiso 1 1 calc R U
C46 C -0.0099(4) 0.3370(3) 0.0990(3) 0.052(3) Uani 1 1 d . .
H39 H 0.0008 0.3147 0.0799 0.063 Uiso 1 1 calc R U
C47 C -0.0903(4) 0.3410(3) 0.1976(3) 0.055(3) Uani 1 1 d . .
C48 C -0.0292(5) 0.3272(3) 0.2392(3) 0.069(3) Uani 1 1 d . U
H172 H -0.0046 0.3027 0.2299 0.103 Uiso 1 1 calc R U
H173 H -0.0450 0.3171 0.2649 0.103 Uiso 1 1 calc R U
H174 H 0.0011 0.3530 0.2494 0.103 Uiso 1 1 calc R U
C49 C -0.1366(5) 0.2992(3) 0.1818(3) 0.070(3) Uani 1 1 d . .
H175 H -0.1724 0.3060 0.1527 0.105 Uiso 1 1 calc R U
H176 H -0.1571 0.2913 0.2059 0.105 Uiso 1 1 calc R U
H177 H -0.1096 0.2739 0.1768 0.105 Uiso 1 1 calc R U
C50 C -0.1318(6) 0.3773(3) 0.2107(4) 0.100(4) Uani 1 1 d . .
H178 H -0.1023 0.4024 0.2250 0.150 Uiso 1 1 calc R U
H179 H -0.1532 0.3652 0.2328 0.150 Uiso 1 1 calc R U
H180 H -0.1669 0.3877 0.1827 0.150 Uiso 1 1 calc R U
C51 C 0.0077(4) 0.5832(3) 0.1171(2) 0.030(2) Uani 1 1 d . .
C52 C -0.0145(4) 0.5444(2) 0.1371(3) 0.033(2) Uani 1 1 d . .
C53 C -0.0461(4) 0.5493(3) 0.1708(3) 0.040(2) Uani 1 1 d . .
H40 H -0.0601 0.5235 0.1838 0.048 Uiso 1 1 calc R U
C54 C -0.0577(4) 0.5924(3) 0.1859(3) 0.033(2) Uani 1 1 d . .
C55 C -0.0352(4) 0.6286(3) 0.1673(3) 0.035(2) Uani 1 1 d . .
H41 H -0.0411 0.6577 0.1783 0.043 Uiso 1 1 calc R U
C56 C -0.0033(4) 0.6249(3) 0.1321(3) 0.034(2) Uani 1 1 d . .
H42 H 0.0101 0.6510 0.1192 0.040 Uiso 1 1 calc R U
C57 C -0.0875(4) 0.5978(3) 0.2255(3) 0.045(2) Uani 1 1 d . .
C58 C -0.1365(5) 0.5597(4) 0.2259(4) 0.093(4) Uani 1 1 d . .
H181 H -0.1744 0.5602 0.1969 0.139 Uiso 1 1 calc R U
H182 H -0.1537 0.5635 0.2524 0.139 Uiso 1 1 calc R U
H183 H -0.1128 0.5308 0.2287 0.139 Uiso 1 1 calc R U
C59 C -0.0297(6) 0.5997(4) 0.2708(3) 0.104(4) Uani 1 1 d . .
H184 H -0.0053 0.5710 0.2759 0.156 Uiso 1 1 calc R U
H185 H -0.0479 0.6053 0.2966 0.156 Uiso 1 1 calc R U
H186 H 0.0013 0.6239 0.2693 0.156 Uiso 1 1 calc R U
C60 C -0.1282(5) 0.6418(3) 0.2198(3) 0.077(3) Uani 1 1 d . .
H187 H -0.0971 0.6674 0.2259 0.115 Uiso 1 1 calc R U
H188 H -0.1542 0.6422 0.2418 0.115 Uiso 1 1 calc R U
H189 H -0.1593 0.6437 0.1879 0.115 Uiso 1 1 calc R U
C61 C 0.6620(3) 0.7559(2) 0.6208(2) 0.0219(18) Uani 1 1 d . .
C62 C 0.7336(4) 0.7579(2) 0.6342(3) 0.035(2) Uani 1 1 d . .
H43 H 0.7629 0.7631 0.6648 0.042 Uiso 1 1 calc R U
C63 C 0.7537(4) 0.7510(2) 0.5957(3) 0.036(2) Uani 1 1 d . .
H44 H 0.7991 0.7501 0.5950 0.043 Uiso 1 1 calc R U
C64 C 0.6937(4) 0.7452(2) 0.5563(3) 0.030(2) Uani 1 1 d . .
C65 C 0.6824(4) 0.7362(2) 0.5088(2) 0.0268(19) Uani 1 1 d . .
C66 C 0.6173(4) 0.7303(2) 0.4778(2) 0.0270(19) Uani 1 1 d . .
C67 C 0.6199(4) 0.7169(2) 0.4315(2) 0.0285(19) Uani 1 1 d . .
C68 C 0.5544(4) 0.7114(2) 0.4057(2) 0.032(2) Uani 1 1 d . .
C69 C 0.5159(4) 0.7207(2) 0.4372(2) 0.0256(19) Uani 1 1 d . .
C70 C 0.4459(4) 0.7147(2) 0.4154(2) 0.0244(19) Uani 1 1 d . .
C71 C 0.3983(4) 0.7178(2) 0.4393(3) 0.032(2) Uani 1 1 d . .
C72 C 0.3250(4) 0.7125(2) 0.4266(3) 0.038(2) Uani 1 1 d . .
H45 H 0.2955 0.7062 0.3962 0.046 Uiso 1 1 calc R U
C73 C 0.3063(4) 0.7180(2) 0.4648(2) 0.030(2) Uani 1 1 d . .
H46 H 0.2614 0.7158 0.4662 0.036 Uiso 1 1 calc R U
C74 C 0.3650(4) 0.7276(2) 0.5032(3) 0.029(2) Uani 1 1 d . .
C75 C 0.3777(4) 0.7357(2) 0.5510(3) 0.030(2) Uani 1 1 d . .
C76 C 0.4414(4) 0.7449(2) 0.5819(2) 0.0260(19) Uani 1 1 d . .
C77 C 0.4401(4) 0.7500(2) 0.6295(3) 0.0273(19) Uani 1 1 d . .
C78 C 0.5064(4) 0.7567(2) 0.6556(2) 0.0270(19) Uani 1 1 d . .
C79 C 0.5431(4) 0.7560(2) 0.6219(3) 0.0243(19) Uani 1 1 d . .
C80 C 0.6138(4) 0.7597(2) 0.6437(2) 0.034(2) Uani 1 1 d . .
C81 C 0.7290(4) 0.7274(2) 0.4818(3) 0.032(2) Uani 1 1 d . .
C82 C 0.6918(4) 0.7148(2) 0.4361(3) 0.034(2) Uani 1 1 d . .
C83 C 0.7241(4) 0.7000(2) 0.4049(2) 0.034(2) Uani 1 1 d . .
H47 H 0.6977 0.6914 0.3744 0.040 Uiso 1 1 calc R U
C84 C 0.7946(4) 0.6974(3) 0.4175(3) 0.037(2) Uani 1 1 d . .
C85 C 0.8318(4) 0.7139(3) 0.4608(3) 0.043(2) Uani 1 1 d . .
H48 H 0.8796 0.7161 0.4687 0.052 Uiso 1 1 calc R U
C86 C 0.7995(4) 0.7275(2) 0.4935(3) 0.040(2) Uani 1 1 d . .
H49 H 0.8261 0.7369 0.5237 0.048 Uiso 1 1 calc R U
C87 C 0.8291(4) 0.6772(3) 0.3841(3) 0.047(2) Uani 1 1 d . .
C88 C 0.9059(4) 0.6879(3) 0.3992(3) 0.055(3) Uani 1 1 d . .
H50 H 0.9124 0.7205 0.4010 0.082 Uiso 1 1 calc R U
H51 H 0.9257 0.6754 0.3764 0.082 Uiso 1 1 calc R U
H52 H 0.9280 0.6746 0.4298 0.082 Uiso 1 1 calc R U
C89 C 0.7960(5) 0.6924(3) 0.3331(3) 0.067(3) Uani 1 1 d . .
H53 H 0.7509 0.6790 0.3209 0.100 Uiso 1 1 calc R U
H54 H 0.8242 0.6826 0.3142 0.100 Uiso 1 1 calc R U
H55 H 0.7921 0.7251 0.3319 0.100 Uiso 1 1 calc R U
C90 C 0.8223(5) 0.6260(3) 0.3855(3) 0.065(3) Uani 1 1 d . .
H56 H 0.8438 0.6152 0.4174 0.097 Uiso 1 1 calc R U
H57 H 0.8444 0.6122 0.3647 0.097 Uiso 1 1 calc R U
H58 H 0.7742 0.6178 0.3755 0.097 Uiso 1 1 calc R U
C91 C 0.4389(4) 0.7034(2) 0.3656(2) 0.0287(19) Uani 1 1 d . .
C92 C 0.5041(4) 0.7012(2) 0.3600(3) 0.034(2) Uani 1 1 d . .
C93 C 0.5115(4) 0.6917(2) 0.3172(3) 0.041(2) Uani 1 1 d . .
H59 H 0.5555 0.6899 0.3140 0.050 Uiso 1 1 calc R U
C94 C 0.4545(4) 0.6847(3) 0.2787(3) 0.043(2) Uani 1 1 d . .
C95 C 0.3925(4) 0.6853(2) 0.2848(3) 0.040(2) Uani 1 1 d . .
H60 H 0.3538 0.6791 0.2589 0.048 Uiso 1 1 calc R U
C96 C 0.3836(4) 0.6946(2) 0.3280(3) 0.034(2) Uani 1 1 d . .
H61 H 0.3395 0.6948 0.3311 0.041 Uiso 1 1 calc R U
C97 C 0.4625(4) 0.6729(3) 0.2306(3) 0.058(2) Uani 1 1 d . U
C98 C 0.5074(7) 0.7053(4) 0.2184(4) 0.115(4) Uani 1 1 d . U
H62 H 0.4987 0.7052 0.1847 0.173 Uiso 1 1 calc R U
H63 H 0.5547 0.6970 0.2340 0.173 Uiso 1 1 calc R U
H64 H 0.4988 0.7354 0.2285 0.173 Uiso 1 1 calc R U
C99 C 0.4958(6) 0.6274(3) 0.2329(4) 0.104(4) Uani 1 1 d . U
H65 H 0.4879 0.6159 0.2013 0.156 Uiso 1 1 calc R U
H66 H 0.4765 0.6066 0.2505 0.156 Uiso 1 1 calc R U
H67 H 0.5446 0.6303 0.2485 0.156 Uiso 1 1 calc R U
C100 C 0.3974(6) 0.6669(6) 0.1935(4) 0.162(6) Uani 1 1 d . U
H68 H 0.3744 0.6960 0.1861 0.242 Uiso 1 1 calc R U
H69 H 0.3689 0.6460 0.2040 0.242 Uiso 1 1 calc R U
H70 H 0.4058 0.6549 0.1656 0.242 Uiso 1 1 calc R U
C101 C 0.3305(4) 0.7345(2) 0.5794(3) 0.031(2) Uani 1 1 d . .
C102 C 0.3700(4) 0.7427(2) 0.6282(3) 0.033(2) Uani 1 1 d . .
C103 C 0.3377(4) 0.7397(2) 0.6623(2) 0.031(2) Uani 1 1 d . .
H71 H 0.3628 0.7462 0.6937 0.037 Uiso 1 1 calc R U
C104 C 0.2709(4) 0.7276(3) 0.6518(3) 0.040(2) Uani 1 1 d . .
C105 C 0.2342(4) 0.7205(3) 0.6047(3) 0.035(2) Uani 1 1 d . .
H72 H 0.1873 0.7134 0.5965 0.042 Uiso 1 1 calc R U
C106 C 0.2648(4) 0.7236(2) 0.5694(3) 0.034(2) Uani 1 1 d . .
H73 H 0.2387 0.7179 0.5380 0.041 Uiso 1 1 calc R U
C107 C 0.2390(4) 0.7207(3) 0.6895(3) 0.051(2) Uani 1 1 d . .
C108 C 0.2766(6) 0.6823(4) 0.7218(4) 0.115(5) Uani 1 1 d . .
H74 H 0.2631 0.6534 0.7062 0.173 Uiso 1 1 calc R U
H75 H 0.2649 0.6829 0.7508 0.173 Uiso 1 1 calc R U
H76 H 0.3256 0.6862 0.7288 0.173 Uiso 1 1 calc R U
C109 C 0.1633(5) 0.7101(4) 0.6724(3) 0.094(4) Uani 1 1 d . .
H77 H 0.1394 0.7332 0.6503 0.142 Uiso 1 1 calc R U
H78 H 0.1457 0.7095 0.6990 0.142 Uiso 1 1 calc R U
H79 H 0.1562 0.6807 0.6570 0.142 Uiso 1 1 calc R U
C110 C 0.2482(6) 0.7646(4) 0.7201(4) 0.109(4) Uani 1 1 d . .
H80 H 0.2966 0.7705 0.7346 0.164 Uiso 1 1 calc R U
H81 H 0.2266 0.7605 0.7443 0.164 Uiso 1 1 calc R U
H82 H 0.2273 0.7901 0.7003 0.164 Uiso 1 1 calc R U
C111 C 0.6215(4) 0.7661(2) 0.6956(2) 0.0268(19) Uani 1 1 d . .
C112 C 0.5575(3) 0.7637(2) 0.7018(2) 0.0212(18) Uani 1 1 d . .
C113 C 0.5493(4) 0.7668(2) 0.7450(2) 0.031(2) Uani 1 1 d . .
H83 H 0.5053 0.7646 0.7481 0.037 Uiso 1 1 calc R U
C114 C 0.6060(4) 0.7733(2) 0.7849(3) 0.032(2) Uani 1 1 d . .
C115 C 0.6701(4) 0.7745(2) 0.7775(2) 0.030(2) Uani 1 1 d . .
H84 H 0.7095 0.7784 0.8035 0.035 Uiso 1 1 calc R U
C116 C 0.6775(4) 0.7703(2) 0.7333(3) 0.033(2) Uani 1 1 d . .
H85 H 0.7213 0.7704 0.7297 0.039 Uiso 1 1 calc R U
C117 C 0.6013(4) 0.7767(3) 0.8338(2) 0.033(2) Uani 1 1 d . .
C118 C 0.6407(4) 0.7382(3) 0.8637(3) 0.051(2) Uani 1 1 d . .
H86 H 0.6180 0.7097 0.8525 0.076 Uiso 1 1 calc R U
H87 H 0.6425 0.7428 0.8962 0.076 Uiso 1 1 calc R U
H88 H 0.6869 0.7374 0.8617 0.076 Uiso 1 1 calc R U
C119 C 0.5293(4) 0.7753(3) 0.8354(3) 0.050(2) Uani 1 1 d . .
H89 H 0.5035 0.8002 0.8170 0.075 Uiso 1 1 calc R U
H90 H 0.5295 0.7781 0.8678 0.075 Uiso 1 1 calc R U
H91 H 0.5083 0.7468 0.8225 0.075 Uiso 1 1 calc R U
C120 C 0.6337(4) 0.8212(3) 0.8560(3) 0.053(2) Uani 1 1 d . .
H92 H 0.6810 0.8223 0.8561 0.079 Uiso 1 1 calc R U
H93 H 0.6322 0.8230 0.8880 0.079 Uiso 1 1 calc R U
H94 H 0.6087 0.8464 0.8379 0.079 Uiso 1 1 calc R U
C121 C 0.6151(4) 0.6097(2) 0.4645(2) 0.0252(19) Uani 1 1 d . .
C122 C 0.6207(4) 0.5991(2) 0.4189(2) 0.0284(19) Uani 1 1 d . .
H95 H 0.6617 0.5976 0.4113 0.034 Uiso 1 1 calc R U
C123 C 0.5574(4) 0.5915(2) 0.3885(3) 0.0270(19) Uani 1 1 d . .
H96 H 0.5468 0.5836 0.3566 0.032 Uiso 1 1 calc R U
C124 C 0.5101(4) 0.5978(2) 0.4135(3) 0.029(2) Uani 1 1 d . .
C125 C 0.4387(4) 0.5944(2) 0.4014(2) 0.0272(19) Uani 1 1 d . .
C126 C 0.4041(3) 0.6011(2) 0.4334(2) 0.0224(19) Uani 1 1 d . .
C127 C 0.3306(4) 0.5949(2) 0.4121(3) 0.030(2) Uani 1 1 d . .
C128 C 0.3040(4) 0.5995(2) 0.4473(3) 0.0275(19) Uani 1 1 d . .
C129 C 0.3615(4) 0.6104(2) 0.4885(2) 0.0240(19) Uani 1 1 d . .
C130 C 0.3411(4) 0.6159(2) 0.5281(3) 0.028(2) Uani 1 1 d . .
C131 C 0.3880(3) 0.6252(2) 0.5728(2) 0.0215(18) Uani 1 1 d . .
C132 C 0.3821(4) 0.6309(2) 0.6174(2) 0.0267(19) Uani 1 1 d . .
H97 H 0.3411 0.6293 0.6251 0.032 Uiso 1 1 calc R U
C133 C 0.4449(4) 0.6390(2) 0.6479(3) 0.0269(19) Uani 1 1 d . .
H98 H 0.4552 0.6443 0.6804 0.032 Uiso 1 1 calc R U
C134 C 0.4916(4) 0.6380(2) 0.6229(2) 0.0270(19) Uani 1 1 d . .
C135 C 0.5633(4) 0.6435(2) 0.6340(2) 0.0247(19) Uani 1 1 d . .
C136 C 0.5974(3) 0.6397(2) 0.6011(2) 0.0235(19) Uani 1 1 d . .
C137 C 0.6695(4) 0.6439(2) 0.6225(2) 0.0240(19) Uani 1 1 d . .
C138 C 0.6969(4) 0.6368(2) 0.5873(2) 0.0249(19) Uani 1 1 d . .
C139 C 0.6394(3) 0.6299(2) 0.5463(2) 0.0242(19) Uani 1 1 d . .
C140 C 0.6610(4) 0.6207(2) 0.5074(2) 0.0241(19) Uani 1 1 d . .
C141 C 0.3858(3) 0.5849(2) 0.3560(2) 0.0221(18) Uani 1 1 d . .
C142 C 0.3203(4) 0.5863(2) 0.3621(2) 0.0275(19) Uani 1 1 d . .
C143 C 0.2615(4) 0.5833(2) 0.3254(2) 0.030(2) Uani 1 1 d . .
H99 H 0.2188 0.5855 0.3305 0.036 Uiso 1 1 calc R U
C144 C 0.2651(4) 0.5768(2) 0.2797(3) 0.030(2) Uani 1 1 d . .
C145 C 0.3288(4) 0.5735(2) 0.2744(3) 0.038(2) Uani 1 1 d . .
H100 H 0.3319 0.5682 0.2442 0.045 Uiso 1 1 calc R U
C146 C 0.3900(4) 0.5776(2) 0.3123(2) 0.030(2) Uani 1 1 d . .
H101 H 0.4328 0.5752 0.3072 0.035 Uiso 1 1 calc R U
C147 C 0.2015(4) 0.5740(3) 0.2369(3) 0.049(2) Uani 1 1 d . .
C148 C 0.1956(4) 0.5271(3) 0.2167(3) 0.072(3) Uani 1 1 d . .
H102 H 0.2344 0.5212 0.2056 0.109 Uiso 1 1 calc R U
H103 H 0.1536 0.5247 0.1906 0.109 Uiso 1 1 calc R U
H104 H 0.1950 0.5052 0.2407 0.109 Uiso 1 1 calc R U
C149 C 0.1376(4) 0.5877(3) 0.2487(3) 0.060(3) Uani 1 1 d . .
H105 H 0.0986 0.5872 0.2203 0.090 Uiso 1 1 calc R U
H106 H 0.1434 0.6180 0.2618 0.090 Uiso 1 1 calc R U
H107 H 0.1299 0.5666 0.2714 0.090 Uiso 1 1 calc R U
C150 C 0.2094(5) 0.6075(3) 0.1991(3) 0.078(3) Uani 1 1 d . .
H108 H 0.2501 0.5998 0.1908 0.117 Uiso 1 1 calc R U
H109 H 0.2135 0.6381 0.2114 0.117 Uiso 1 1 calc R U
H110 H 0.1695 0.6054 0.1713 0.117 Uiso 1 1 calc R U
C151 C 0.2675(3) 0.6084(2) 0.5132(2) 0.0230(18) Uani 1 1 d . .
C152 C 0.2453(4) 0.5965(2) 0.4642(3) 0.032(2) Uani 1 1 d . .
C153 C 0.1784(3) 0.5843(2) 0.4427(2) 0.0243(19) Uani 1 1 d . .
H111 H 0.1642 0.5771 0.4105 0.029 Uiso 1 1 calc R U
C154 C 0.1314(3) 0.5823(2) 0.4670(2) 0.0272(19) Uani 1 1 d . .
C155 C 0.1529(4) 0.5964(2) 0.5132(3) 0.033(2) Uani 1 1 d . .
H112 H 0.1207 0.5975 0.5296 0.039 Uiso 1 1 calc R U
C156 C 0.2195(4) 0.6088(2) 0.5364(2) 0.030(2) Uani 1 1 d . .
H113 H 0.2320 0.6175 0.5682 0.036 Uiso 1 1 calc R U
C157 C 0.0613(4) 0.5642(3) 0.4436(3) 0.035(2) Uani 1 1 d . .
C158 C 0.0284(4) 0.5887(3) 0.3970(3) 0.051(2) Uani 1 1 d . .
H114 H 0.0275 0.6210 0.4026 0.077 Uiso 1 1 calc R U
H115 H -0.0180 0.5777 0.3830 0.077 Uiso 1 1 calc R U
H116 H 0.0549 0.5828 0.3758 0.077 Uiso 1 1 calc R U
C159 C 0.0654(4) 0.5136(3) 0.4333(3) 0.051(2) Uani 1 1 d . .
H117 H 0.0988 0.5089 0.4170 0.077 Uiso 1 1 calc R U
H118 H 0.0209 0.5031 0.4138 0.077 Uiso 1 1 calc R U
H119 H 0.0789 0.4968 0.4626 0.077 Uiso 1 1 calc R U
C160 C 0.0129(4) 0.5686(3) 0.4732(3) 0.054(3) Uani 1 1 d . .
H120 H 0.0318 0.5524 0.5026 0.082 Uiso 1 1 calc R U
H121 H -0.0314 0.5560 0.4561 0.082 Uiso 1 1 calc R U
H122 H 0.0076 0.6004 0.4797 0.082 Uiso 1 1 calc R U
C161 C 0.6806(3) 0.6495(2) 0.6721(2) 0.0236(18) Uani 1 1 d . .
C162 C 0.6162(3) 0.6501(2) 0.6793(2) 0.0256(19) Uani 1 1 d . .
C163 C 0.6141(4) 0.6537(2) 0.7248(3) 0.031(2) Uani 1 1 d . .
H123 H 0.5720 0.6545 0.7309 0.037 Uiso 1 1 calc R U
C164 C 0.6747(4) 0.6563(2) 0.7611(2) 0.033(2) Uani 1 1 d . .
H124 H 0.6723 0.6591 0.7919 0.040 Uiso 1 1 calc R U
C165 C 0.7375(4) 0.6550(2) 0.7555(3) 0.030(2) Uani 1 1 d . .
C166 C 0.7389(4) 0.6517(2) 0.7094(3) 0.032(2) Uani 1 1 d . .
H125 H 0.7814 0.6509 0.7039 0.038 Uiso 1 1 calc R U
C167 C 0.8028(4) 0.6557(3) 0.7965(3) 0.040(2) Uani 1 1 d . U
C168 C 0.8364(6) 0.6090(4) 0.7989(4) 0.125(5) Uani 1 1 d . U
H126 H 0.8813 0.6095 0.8224 0.188 Uiso 1 1 calc R U
H127 H 0.8410 0.6015 0.7685 0.188 Uiso 1 1 calc R U
H128 H 0.8081 0.5864 0.8075 0.188 Uiso 1 1 calc R U
C169 C 0.7950(5) 0.6677(5) 0.8418(3) 0.113(4) Uani 1 1 d . U
H129 H 0.8376 0.6619 0.8666 0.170 Uiso 1 1 calc R U
H130 H 0.7588 0.6496 0.8472 0.170 Uiso 1 1 calc R U
H131 H 0.7835 0.6996 0.8419 0.170 Uiso 1 1 calc R U
C170 C 0.8513(5) 0.6884(4) 0.7860(4) 0.110(4) Uani 1 1 d . U
H132 H 0.8263 0.7147 0.7702 0.165 Uiso 1 1 calc R U
H133 H 0.8742 0.6740 0.7658 0.165 Uiso 1 1 calc R U
H134 H 0.8851 0.6977 0.8151 0.165 Uiso 1 1 calc R U
C171 C 0.7343(4) 0.6228(2) 0.5248(3) 0.0281(19) Uani 1 1 d . .
C172 C 0.7572(3) 0.6337(2) 0.5731(2) 0.0248(19) Uani 1 1 d . .
C173 C 0.8238(4) 0.6373(2) 0.5962(3) 0.035(2) Uani 1 1 d . .
H135 H 0.8369 0.6445 0.6284 0.042 Uiso 1 1 calc R U
C174 C 0.8760(4) 0.6308(3) 0.5752(2) 0.032(2) Uani 1 1 d . .
C175 C 0.8521(4) 0.6180(2) 0.5277(3) 0.037(2) Uani 1 1 d . .
H136 H 0.8842 0.6114 0.5121 0.044 Uiso 1 1 calc R U
C176 C 0.7831(4) 0.6147(2) 0.5029(2) 0.033(2) Uani 1 1 d . .
H137 H 0.7694 0.6069 0.4709 0.040 Uiso 1 1 calc R U
C177 C 0.9494(4) 0.6380(3) 0.6019(3) 0.043(2) Uani 1 1 d . .
C178 C 0.9694(4) 0.6051(3) 0.6434(3) 0.065(3) Uani 1 1 d . .
H138 H 0.9479 0.6144 0.6665 0.098 Uiso 1 1 calc R U
H139 H 1.0187 0.6052 0.6575 0.098 Uiso 1 1 calc R U
H140 H 0.9543 0.5748 0.6324 0.098 Uiso 1 1 calc R U
C179 C 0.9597(4) 0.6858(3) 0.6219(3) 0.063(3) Uani 1 1 d . .
H141 H 0.9570 0.7072 0.5969 0.094 Uiso 1 1 calc R U
H142 H 1.0042 0.6880 0.6456 0.094 Uiso 1 1 calc R U
H143 H 0.9243 0.6926 0.6361 0.094 Uiso 1 1 calc R U
C180 C 0.9964(4) 0.6293(3) 0.5731(3) 0.071(3) Uani 1 1 d . .
H144 H 0.9978 0.5971 0.5672 0.107 Uiso 1 1 calc R U
H145 H 1.0420 0.6399 0.5902 0.107 Uiso 1 1 calc R U
H146 H 0.9797 0.6454 0.5435 0.107 Uiso 1 1 calc R U
C181 C 0.3700(4) 0.4778(2) 0.4077(2) 0.0233(19) Uani 1 1 d . .
C182 C 0.2977(4) 0.4736(2) 0.3937(3) 0.030(2) Uani 1 1 d . .
H147 H 0.2691 0.4672 0.3631 0.036 Uiso 1 1 calc R U
C183 C 0.2768(4) 0.4805(2) 0.4323(2) 0.031(2) Uani 1 1 d . .
H148 H 0.2313 0.4796 0.4328 0.037 Uiso 1 1 calc R U
C184 C 0.3349(3) 0.4891(2) 0.4711(2) 0.0230(18) Uani 1 1 d . .
C185 C 0.3466(4) 0.4994(2) 0.5184(3) 0.0269(19) Uani 1 1 d . .
C186 C 0.4104(4) 0.5093(2) 0.5490(2) 0.0232(18) Uani 1 1 d . .
C187 C 0.4062(4) 0.5174(2) 0.5960(2) 0.0223(18) Uani 1 1 d . .
C188 C 0.4729(4) 0.5245(2) 0.6231(2) 0.0244(19) Uani 1 1 d . .
C189 C 0.5120(4) 0.5200(2) 0.5910(2) 0.0222(18) Uani 1 1 d . .
C190 C 0.5804(4) 0.5262(2) 0.6143(2) 0.0235(19) Uani 1 1 d . .
C191 C 0.2986(4) 0.5015(2) 0.5460(3) 0.028(2) Uani 1 1 d . .
C192 C 0.3350(4) 0.5134(2) 0.5934(2) 0.0272(19) Uani 1 1 d . .
C193 C 0.3024(4) 0.5185(2) 0.6268(3) 0.032(2) Uani 1 1 d . .
H190 H 0.3272 0.5273 0.6576 0.039 Uiso 1 1 calc R U
C194 C 0.2336(4) 0.5109(2) 0.6149(3) 0.031(2) Uani 1 1 d . .
C195 C 0.1987(4) 0.4977(2) 0.5704(3) 0.034(2) Uani 1 1 d . .
H149 H 0.1516 0.4916 0.5629 0.041 Uiso 1 1 calc R U
C196 C 0.2292(4) 0.4930(2) 0.5357(3) 0.030(2) Uani 1 1 d . .
H150 H 0.2031 0.4840 0.5052 0.036 Uiso 1 1 calc R U
C197 C 0.1993(4) 0.5196(3) 0.6527(3) 0.042(2) Uani 1 1 d . .
C198 C 0.2331(5) 0.4931(4) 0.6959(3) 0.093(4) Uani 1 1 d . .
H151 H 0.2800 0.5033 0.7093 0.140 Uiso 1 1 calc R U
H152 H 0.2327 0.4612 0.6881 0.140 Uiso 1 1 calc R U
H153 H 0.2087 0.4975 0.7186 0.140 Uiso 1 1 calc R U
C199 C 0.2016(6) 0.5687(3) 0.6622(4) 0.096(4) Uani 1 1 d . .
H154 H 0.1824 0.5748 0.6874 0.144 Uiso 1 1 calc R U
H155 H 0.1753 0.5847 0.6341 0.144 Uiso 1 1 calc R U
H156 H 0.2488 0.5790 0.6715 0.144 Uiso 1 1 calc R U
C200 C 0.1241(5) 0.5057(4) 0.6361(4) 0.093(4) Uani 1 1 d . .
H157 H 0.1061 0.5066 0.6624 0.140 Uiso 1 1 calc R U
H158 H 0.1200 0.4752 0.6234 0.140 Uiso 1 1 calc R U
H159 H 0.0985 0.5265 0.6119 0.140 Uiso 1 1 calc R U
C201 C 0.5856(3) 0.5325(2) 0.6649(2) 0.0258(19) Uani 1 1 d . .
C202 C 0.5194(4) 0.5313(2) 0.6693(3) 0.0274(19) Uani 1 1 d . .
C203 C 0.5099(4) 0.5344(2) 0.7119(3) 0.034(2) Uani 1 1 d . .
H160 H 0.4651 0.5335 0.7139 0.040 Uiso 1 1 calc R U
C204 C 0.5647(4) 0.5389(2) 0.7528(2) 0.030(2) Uani 1 1 d . .
C205 C 0.6290(4) 0.5416(2) 0.7468(3) 0.033(2) Uani 1 1 d . .
H161 H 0.6671 0.5462 0.7736 0.039 Uiso 1 1 calc R U
C206 C 0.6402(4) 0.5378(2) 0.7041(2) 0.029(2) Uani 1 1 d . .
H162 H 0.6848 0.5388 0.7019 0.035 Uiso 1 1 calc R U
C207 C 0.5547(4) 0.5398(3) 0.8005(3) 0.045(2) Uani 1 1 d . .
C208 C 0.4788(5) 0.5380(4) 0.7975(3) 0.088(4) Uani 1 1 d . .
H163 H 0.4748 0.5380 0.8290 0.132 Uiso 1 1 calc R U
H164 H 0.4584 0.5105 0.7813 0.132 Uiso 1 1 calc R U
H165 H 0.4552 0.5642 0.7804 0.132 Uiso 1 1 calc R U
C209 C 0.5845(5) 0.4975(3) 0.8262(3) 0.076(3) Uani 1 1 d . .
H166 H 0.6321 0.4949 0.8276 0.114 Uiso 1 1 calc R U
H167 H 0.5593 0.4714 0.8099 0.114 Uiso 1 1 calc R U
H168 H 0.5814 0.4986 0.8579 0.114 Uiso 1 1 calc R U
C210 C 0.5893(5) 0.5796(3) 0.8288(3) 0.070(3) Uani 1 1 d . .
H169 H 0.5847 0.5778 0.8601 0.105 Uiso 1 1 calc R U
H170 H 0.5683 0.6073 0.8137 0.105 Uiso 1 1 calc R U
H171 H 0.6374 0.5794 0.8312 0.105 Uiso 1 1 calc R U
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'
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
C1 N1 C4 111.9(7) . .
C9 N2 C6 100.4(7) . .
C14 N3 C11 112.2(7) . .
C19 N4 C16 100.9(6) . .
C64 N5 C61 111.8(6) . .
C69 N6 C66 101.5(6) . .
C74 N7 C71 110.9(6) . .
C79 N8 C76 101.6(6) . .
C124 N9 C121 112.3(6) . .
C129 N10 C126 102.8(5) . .
C131 N11 C134 110.2(6) . .
C136 N12 C139 101.2(5) . .
C184 N13 C181 112.0(5) . .
C186 N14 C189 102.4(6) . .
N1 C1 C20 118.9(7) . .
N1 C1 C2 105.6(7) . .
C20 C1 C2 135.6(8) . .
C3 C2 C1 108.6(7) . .
C2 C3 C4 108.9(7) . .
N1 C4 C5 118.2(7) . .
N1 C4 C3 104.9(7) . .
C5 C4 C3 136.6(8) . .
C6 C5 C4 125.6(8) . .
C6 C5 C21 104.5(7) . .
C4 C5 C21 129.6(8) . .
C5 C6 N2 133.1(8) . .
C5 C6 C7 111.9(8) . .
N2 C6 C7 114.9(7) . .
C8 C7 C22 149.2(8) . .
C8 C7 C6 104.1(7) . .
C22 C7 C6 106.1(7) . .
C7 C8 C32 149.6(9) . .
C7 C8 C9 104.7(7) . .
C32 C8 C9 105.5(8) . .
N2 C9 C10 134.2(8) . .
N2 C9 C8 116.0(8) . .
C10 C9 C8 109.7(7) . .
C9 C10 C11 122.2(8) . .
C9 C10 C31 107.1(8) . .
C11 C10 C31 130.5(8) . .
N3 C11 C12 105.6(8) . .
N3 C11 C10 119.7(8) . .
C12 C11 C10 134.5(9) . .
C13 C12 C11 107.3(8) . .
C12 C13 C14 111.0(8) . .
N3 C14 C15 119.4(7) . .
N3 C14 C13 103.8(8) . .
C15 C14 C13 136.8(8) . .
C16 C15 C14 123.5(8) . .
C16 C15 C41 106.4(7) . .
C14 C15 C41 130.0(7) . .
N4 C16 C15 132.9(8) . .
N4 C16 C17 116.0(7) . .
C15 C16 C17 111.2(7) . .
C18 C17 C16 104.8(7) . .
C18 C17 C42 148.8(8) . .
C16 C17 C42 106.2(7) . .
C17 C18 C52 149.1(8) . .
C17 C18 C19 104.4(7) . .
C52 C18 C19 106.6(6) . .
N4 C19 C20 135.5(7) . .
N4 C19 C18 114.0(7) . .
C20 C19 C18 110.5(7) . .
C19 C20 C1 123.1(7) . .
C19 C20 C51 106.8(7) . .
C1 C20 C51 130.2(7) . .
C26 C21 C22 118.1(8) . .
C26 C21 C5 132.8(8) . .
C22 C21 C5 108.8(7) . .
C23 C22 C21 121.8(8) . .
C23 C22 C7 129.7(8) . .
C21 C22 C7 108.4(7) . .
C22 C23 C24 120.6(8) . .
C23 C24 C25 118.2(8) . .
C23 C24 C27 122.5(8) . .
C25 C24 C27 119.3(9) . .
C26 C25 C24 121.0(9) . .
C21 C26 C25 120.1(8) . .
C28 C27 C30 120.5(11) . .
C28 C27 C24 109.8(10) . .
C30 C27 C24 114.5(9) . .
C28 C27 C29 98.1(11) . .
C30 C27 C29 104.0(9) . .
C24 C27 C29 107.6(9) . .
C36 C31 C32 118.9(9) . .
C36 C31 C10 133.4(10) . .
C32 C31 C10 107.5(8) . .
C31 C32 C33 121.4(9) . .
C31 C32 C8 110.1(8) . .
C33 C32 C8 128.4(9) . .
C34 C33 C32 120.4(9) . .
C35 C34 C33 116.3(10) . .
C35 C34 C37 124.2(9) . .
C33 C34 C37 119.4(10) . .
C34 C35 C36 124.3(9) . .
C31 C36 C35 118.7(10) . .
C39 C37 C34 114.3(11) . .
C39 C37 C38 104.6(13) . .
C34 C37 C38 110.8(10) . .
C39 C37 C40 111.2(10) . .
C34 C37 C40 108.7(10) . .
C38 C37 C40 107.0(11) . .
C46 C41 C42 118.7(8) . .
C46 C41 C15 132.6(8) . .
C42 C41 C15 108.5(7) . .
C43 C42 C41 121.3(7) . .
C43 C42 C17 131.0(8) . .
C41 C42 C17 107.6(7) . .
C42 C43 C44 120.0(8) . .
C45 C44 C43 117.0(8) . .
C45 C44 C47 121.9(8) . .
C43 C44 C47 121.1(8) . .
C44 C45 C46 124.4(8) . .
C41 C46 C45 118.3(8) . .
C50 C47 C44 112.7(7) . .
C50 C47 C48 111.7(8) . .
C44 C47 C48 105.2(7) . .
C50 C47 C49 107.8(8) . .
C44 C47 C49 111.2(7) . .
C48 C47 C49 108.2(7) . .
C56 C51 C52 118.8(7) . .
C56 C51 C20 131.7(7) . .
C52 C51 C20 109.5(7) . .
C53 C52 C51 120.7(7) . .
C53 C52 C18 132.7(7) . .
C51 C52 C18 106.6(7) . .
C52 C53 C54 120.3(7) . .
C55 C54 C53 118.0(7) . .
C55 C54 C57 121.3(7) . .
C53 C54 C57 120.3(7) . .
C54 C55 C56 123.2(7) . .
C51 C56 C55 118.9(7) . .
C59 C57 C54 108.3(7) . .
C59 C57 C58 111.3(8) . .
C54 C57 C58 111.4(7) . .
C59 C57 C60 108.8(8) . .
C54 C57 C60 110.2(7) . .
C58 C57 C60 106.8(8) . .
N5 C61 C80 118.7(6) . .
N5 C61 C62 106.0(6) . .
C80 C61 C62 135.3(7) . .
C63 C62 C61 108.8(6) . .
C62 C63 C64 107.8(7) . .
N5 C64 C65 120.5(6) . .
N5 C64 C63 105.7(6) . .
C65 C64 C63 133.8(7) . .
C66 C65 C64 121.9(6) . .
C66 C65 C81 105.7(6) . .
C64 C65 C81 132.2(7) . .
N6 C66 C65 135.3(6) . .
N6 C66 C67 113.5(6) . .
C65 C66 C67 111.0(6) . .
C68 C67 C82 150.3(7) . .
C68 C67 C66 104.6(6) . .
C82 C67 C66 105.1(6) . .
C67 C68 C69 105.1(6) . .
C67 C68 C92 148.7(7) . .
C69 C68 C92 106.2(7) . .
N6 C69 C70 133.2(7) . .
N6 C69 C68 115.2(6) . .
C70 C69 C68 111.6(6) . .
C71 C70 C69 122.8(6) . .
C71 C70 C91 132.0(7) . .
C69 C70 C91 105.1(6) . .
N7 C71 C70 120.3(7) . .
N7 C71 C72 105.0(6) . .
C70 C71 C72 134.7(7) . .
C73 C72 C71 108.5(7) . .
C72 C73 C74 108.8(7) . .
N7 C74 C75 118.0(6) . .
N7 C74 C73 106.8(6) . .
C75 C74 C73 135.2(7) . .
C76 C75 C74 124.0(7) . .
C76 C75 C101 106.1(6) . .
C74 C75 C101 129.8(7) . .
N8 C76 C75 134.0(7) . .
N8 C76 C77 113.6(6) . .
C75 C76 C77 112.3(7) . .
C78 C77 C76 105.0(6) . .
C78 C77 C102 148.4(7) . .
C76 C77 C102 106.3(6) . .
C77 C78 C79 104.3(6) . .
C77 C78 C112 149.1(7) . .
C79 C78 C112 106.5(6) . .
N8 C79 C80 132.9(7) . .
N8 C79 C78 115.4(6) . .
C80 C79 C78 111.5(6) . .
C61 C80 C79 124.4(7) . .
C61 C80 C111 131.0(7) . .
C79 C80 C111 104.5(6) . .
C86 C81 C82 117.5(7) . .
C86 C81 C65 132.8(7) . .
C82 C81 C65 109.7(6) . .
C83 C82 C81 121.2(7) . .
C83 C82 C67 130.2(7) . .
C81 C82 C67 108.4(7) . .
C82 C83 C84 121.3(7) . .
C85 C84 C83 117.8(7) . .
C85 C84 C87 121.6(7) . .
C83 C84 C87 120.6(7) . .
C84 C85 C86 121.0(7) . .
C81 C86 C85 120.7(7) . .
C84 C87 C90 107.8(6) . .
C84 C87 C89 112.9(7) . .
C90 C87 C89 107.5(7) . .
C84 C87 C88 112.1(7) . .
C90 C87 C88 107.0(7) . .
C89 C87 C88 109.3(7) . .
C96 C91 C92 118.7(7) . .
C96 C91 C70 132.0(7) . .
C92 C91 C70 109.3(6) . .
C93 C92 C91 120.7(7) . .
C93 C92 C68 131.6(7) . .
C91 C92 C68 107.7(6) . .
C92 C93 C94 120.1(8) . .
C95 C94 C93 118.6(7) . .
C95 C94 C97 120.8(8) . .
C93 C94 C97 120.4(8) . .
C94 C95 C96 122.3(7) . .
C91 C96 C95 119.5(7) . .
C98 C97 C100 113.2(10) . .
C98 C97 C99 106.5(9) . .
C100 C97 C99 103.0(10) . .
C98 C97 C94 110.3(8) . .
C100 C97 C94 113.6(8) . .
C99 C97 C94 109.8(7) . .
C106 C101 C102 118.7(7) . .
C106 C101 C75 132.8(7) . .
C102 C101 C75 108.1(6) . .
C103 C102 C77 133.8(7) . .
C103 C102 C101 118.9(7) . .
C77 C102 C101 107.2(6) . .
C104 C103 C102 122.0(7) . .
C103 C104 C105 117.7(7) . .
C103 C104 C107 121.0(7) . .
C105 C104 C107 121.3(7) . .
C106 C105 C104 121.8(7) . .
C101 C106 C105 120.8(7) . .
C104 C107 C109 115.0(7) . .
C104 C107 C108 108.9(7) . .
C109 C107 C108 108.9(8) . .
C104 C107 C110 109.3(7) . .
C109 C107 C110 107.2(8) . .
C108 C107 C110 107.3(8) . .
C116 C111 C112 119.5(7) . .
C116 C111 C80 131.2(7) . .
C112 C111 C80 109.1(6) . .
C113 C112 C111 121.8(6) . .
C113 C112 C78 129.9(6) . .
C111 C112 C78 108.2(6) . .
C112 C113 C114 120.3(7) . .
C113 C114 C115 116.3(6) . .
C113 C114 C117 123.5(6) . .
C115 C114 C117 120.1(6) . .
C116 C115 C114 122.5(7) . .
C111 C116 C115 119.5(7) . .
C119 C117 C114 113.3(6) . .
C119 C117 C118 108.2(6) . .
C114 C117 C118 110.0(6) . .
C119 C117 C120 108.2(6) . .
C114 C117 C120 109.3(6) . .
C118 C117 C120 107.8(6) . .
N9 C121 C140 121.1(6) . .
N9 C121 C122 104.2(6) . .
C140 C121 C122 134.7(7) . .
C123 C122 C121 109.2(6) . .
C122 C123 C124 107.5(6) . .
N9 C124 C125 119.3(6) . .
N9 C124 C123 106.8(6) . .
C125 C124 C123 133.9(7) . .
C126 C125 C124 122.5(7) . .
C126 C125 C141 105.9(6) . .
C124 C125 C141 131.5(6) . .
N10 C126 C125 135.5(6) . .
N10 C126 C127 112.8(6) . .
C125 C126 C127 111.6(6) . .
C128 C127 C126 105.4(6) . .
C128 C127 C142 149.0(7) . .
C126 C127 C142 105.6(6) . .
C127 C128 C152 149.1(7) . .
C127 C128 C129 105.5(6) . .
C152 C128 C129 105.2(6) . .
N10 C129 C130 135.0(6) . .
N10 C129 C128 113.3(6) . .
C130 C129 C128 111.6(6) . .
C129 C130 C131 122.3(6) . .
C129 C130 C151 106.6(6) . .
C131 C130 C151 131.1(7) . .
N11 C131 C132 106.7(6) . .
N11 C131 C130 119.1(6) . .
C132 C131 C130 134.2(7) . .
C133 C132 C131 108.7(6) . .
C132 C133 C134 107.9(6) . .
N11 C134 C133 106.5(6) . .
N11 C134 C135 117.8(6) . .
C133 C134 C135 135.7(7) . .
C136 C135 C134 123.1(6) . .
C136 C135 C162 106.0(6) . .
C134 C135 C162 130.7(7) . .
N12 C136 C135 133.9(6) . .
N12 C136 C137 114.9(6) . .
C135 C136 C137 111.1(6) . .
C138 C137 C136 105.2(6) . .
C138 C137 C161 148.0(7) . .
C136 C137 C161 106.4(6) . .
C137 C138 C139 104.8(6) . .
C137 C138 C172 147.9(7) . .
C139 C138 C172 107.3(6) . .
N12 C139 C140 135.6(6) . .
N12 C139 C138 113.8(6) . .
C140 C139 C138 110.5(6) . .
C121 C140 C139 121.4(6) . .
C121 C140 C171 133.5(7) . .
C139 C140 C171 105.0(6) . .
C146 C141 C142 118.5(6) . .
C146 C141 C125 131.8(7) . .
C142 C141 C125 109.6(6) . .
C143 C142 C141 122.5(6) . .
C143 C142 C127 130.2(7) . .
C141 C142 C127 107.1(6) . .
C142 C143 C144 119.5(7) . .
C145 C144 C143 117.5(7) . .
C145 C144 C147 120.2(7) . .
C143 C144 C147 122.2(7) . .
C144 C145 C146 123.2(7) . .
C141 C146 C145 118.6(7) . .
C148 C147 C149 111.9(7) . .
C148 C147 C144 109.3(7) . .
C149 C147 C144 111.9(7) . .
C148 C147 C150 107.8(7) . .
C149 C147 C150 107.2(7) . .
C144 C147 C150 108.7(7) . .
C156 C151 C152 117.9(6) . .
C156 C151 C130 133.5(7) . .
C152 C151 C130 108.6(6) . .
C153 C152 C151 119.7(6) . .
C153 C152 C128 132.4(7) . .
C151 C152 C128 107.8(6) . .
C152 C153 C154 121.9(6) . .
C155 C154 C153 117.2(6) . .
C155 C154 C157 122.7(7) . .
C153 C154 C157 120.1(6) . .
C154 C155 C156 123.0(7) . .
C151 C156 C155 120.1(7) . .
C154 C157 C160 113.9(6) . .
C154 C157 C158 110.3(6) . .
C160 C157 C158 107.8(6) . .
C154 C157 C159 109.8(6) . .
C160 C157 C159 106.7(6) . .
C158 C157 C159 108.2(6) . .
C166 C161 C162 120.3(7) . .
C166 C161 C137 131.8(7) . .
C162 C161 C137 107.7(6) . .
C163 C162 C161 118.2(6) . .
C163 C162 C135 133.0(7) . .
C161 C162 C135 108.7(6) . .
C164 C163 C162 118.9(7) . .
C165 C164 C163 124.4(7) . .
C164 C165 C166 116.1(6) . .
C164 C165 C167 122.8(7) . .
C166 C165 C167 121.1(6) . .
C161 C166 C165 122.1(7) . .
C169 C167 C170 108.3(9) . .
C169 C167 C165 115.5(7) . .
C170 C167 C165 108.9(7) . .
C169 C167 C168 110.6(9) . .
C170 C167 C168 105.7(9) . .
C165 C167 C168 107.4(7) . .
C176 C171 C172 117.8(6) . .
C176 C171 C140 131.1(7) . .
C172 C171 C140 111.1(6) . .
C173 C172 C171 120.7(7) . .
C173 C172 C138 133.3(7) . .
C171 C172 C138 106.0(6) . .
C172 C173 C174 123.9(7) . .
C175 C174 C173 114.3(6) . .
C175 C174 C177 124.0(6) . .
C173 C174 C177 121.7(6) . .
C176 C175 C174 122.6(7) . .
C171 C176 C175 120.6(7) . .
C174 C177 C180 113.2(7) . .
C174 C177 C179 109.6(7) . .
C180 C177 C179 110.4(7) . .
C174 C177 C178 108.6(7) . .
C180 C177 C178 107.4(7) . .
C179 C177 C178 107.4(7) . .
N13 C181 C190 119.3(6) . 3_666
N13 C181 C182 105.3(6) . .
C190 C181 C182 135.4(7) 3_666 .
C183 C182 C181 108.1(6) . .
C182 C183 C184 108.3(6) . .
N13 C184 C185 118.4(6) . .
N13 C184 C183 106.2(6) . .
C185 C184 C183 135.3(7) . .
C186 C185 C184 123.3(6) . .
C186 C185 C191 106.4(6) . .
C184 C185 C191 130.2(6) . .
N14 C186 C185 135.5(7) . .
N14 C186 C187 114.0(6) . .
C185 C186 C187 110.4(6) . .
C188 C187 C192 148.4(7) . .
C188 C187 C186 104.3(6) . .
C192 C187 C186 107.3(6) . .
C187 C188 C202 146.7(7) . .
C187 C188 C189 104.7(6) . .
C202 C188 C189 108.4(6) . .
N14 C189 C190 135.3(7) . .
N14 C189 C188 114.6(6) . .
C190 C189 C188 110.1(6) . .
C189 C190 C181 122.5(6) . 3_666
C189 C190 C201 105.7(6) . .
C181 C190 C201 131.6(6) 3_666 .
C196 C191 C192 116.9(7) . .
C196 C191 C185 133.7(7) . .
C192 C191 C185 109.4(6) . .
C193 C192 C191 121.8(6) . .
C193 C192 C187 131.7(7) . .
C191 C192 C187 106.5(6) . .
C194 C193 C192 119.4(7) . .
C195 C194 C193 119.5(7) . .
C195 C194 C197 123.3(7) . .
C193 C194 C197 117.2(7) . .
C194 C195 C196 122.9(7) . .
C195 C196 C191 119.5(7) . .
C199 C197 C198 111.7(8) . .
C199 C197 C200 107.2(8) . .
C198 C197 C200 107.2(8) . .
C199 C197 C194 108.2(7) . .
C198 C197 C194 110.9(7) . .
C200 C197 C194 111.6(7) . .
C206 C201 C202 119.1(7) . .
C206 C201 C190 131.9(7) . .
C202 C201 C190 109.0(6) . .
C203 C202 C201 121.0(7) . .
C203 C202 C188 132.3(7) . .
C201 C202 C188 106.7(6) . .
C202 C203 C204 121.5(7) . .
C203 C204 C205 115.8(7) . .
C203 C204 C207 121.7(7) . .
C205 C204 C207 122.5(7) . .
C206 C205 C204 123.9(7) . .
C201 C206 C205 118.7(7) . .
C210 C207 C209 108.5(7) . .
C210 C207 C204 111.8(7) . .
C209 C207 C204 108.5(7) . .
C210 C207 C208 111.0(8) . .
C209 C207 C208 104.2(8) . .
C204 C207 C208 112.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.363(9) .
N1 C4 1.392(10) .
N2 C9 1.373(10) .
N2 C6 1.387(10) .
N3 C14 1.374(10) .
N3 C11 1.380(10) .
N4 C19 1.368(9) .
N4 C16 1.370(9) .
N5 C64 1.362(9) .
N5 C61 1.375(8) .
N6 C69 1.347(8) .
N6 C66 1.367(9) .
N7 C74 1.365(9) .
N7 C71 1.383(8) .
N8 C79 1.345(8) .
N8 C76 1.375(9) .
N9 C124 1.368(8) .
N9 C121 1.370(8) .
N10 C129 1.359(9) .
N10 C126 1.372(8) .
N11 C131 1.362(8) .
N11 C134 1.377(8) .
N12 C136 1.353(8) .
N12 C139 1.389(9) .
N13 C184 1.365(8) .
N13 C181 1.379(8) .
N14 C186 1.361(8) .
N14 C189 1.361(8) .
C1 C20 1.397(10) .
C1 C2 1.429(10) .
C2 C3 1.366(10) .
C3 C4 1.422(11) .
C4 C5 1.397(11) .
C5 C6 1.385(11) .
C5 C21 1.504(11) .
C6 C7 1.458(11) .
C7 C8 1.399(12) .
C7 C22 1.432(11) .
C8 C32 1.433(12) .
C8 C9 1.440(11) .
C9 C10 1.398(11) .
C10 C11 1.435(12) .
C10 C31 1.458(12) .
C11 C12 1.416(12) .
C12 C13 1.359(12) .
C13 C14 1.409(11) .
C14 C15 1.403(11) .
C15 C16 1.403(10) .
C15 C41 1.480(11) .
C16 C17 1.446(11) .
C17 C18 1.372(10) .
C17 C42 1.470(11) .
C18 C52 1.467(11) .
C18 C19 1.490(10) .
C19 C20 1.384(10) .
C20 C51 1.488(10) .
C21 C26 1.385(11) .
C21 C22 1.414(10) .
C22 C23 1.356(11) .
C23 C24 1.398(12) .
C24 C25 1.401(12) .
C24 C27 1.532(13) .
C25 C26 1.395(11) .
C27 C28 1.417(15) .
C27 C30 1.437(14) .
C27 C29 1.627(16) .
C31 C36 1.361(11) .
C31 C32 1.388(12) .
C32 C33 1.425(12) .
C33 C34 1.409(12) .
C34 C35 1.345(14) .
C34 C37 1.525(14) .
C35 C36 1.449(13) .
C37 C39 1.446(16) .
C37 C38 1.531(17) .
C37 C40 1.553(15) .
C41 C46 1.392(11) .
C41 C42 1.436(11) .
C42 C43 1.373(11) .
C43 C44 1.431(11) .
C44 C45 1.378(11) .
C44 C47 1.524(12) .
C45 C46 1.394(12) .
C47 C50 1.510(12) .
C47 C48 1.541(12) .
C47 C49 1.554(11) .
C51 C56 1.366(10) .
C51 C52 1.445(10) .
C52 C53 1.380(10) .
C53 C54 1.411(10) .
C54 C55 1.365(10) .
C54 C57 1.517(10) .
C55 C56 1.421(10) .
C57 C59 1.515(12) .
C57 C58 1.528(12) .
C57 C60 1.541(12) .
C61 C80 1.389(10) .
C61 C62 1.416(9) .
C62 C63 1.369(10) .
C63 C64 1.442(10) .
C64 C65 1.407(10) .
C65 C66 1.397(9) .
C65 C81 1.470(10) .
C66 C67 1.472(10) .
C67 C68 1.352(10) .
C67 C82 1.456(10) .
C68 C69 1.449(10) .
C68 C92 1.482(10) .
C69 C70 1.410(10) .
C70 C71 1.398(10) .
C70 C91 1.505(10) .
C71 C72 1.458(10) .
C72 C73 1.341(10) .
C73 C74 1.426(9) .
C74 C75 1.408(10) .
C75 C76 1.388(10) .
C75 C101 1.492(10) .
C76 C77 1.457(10) .
C77 C78 1.372(10) .
C77 C102 1.459(10) .
C78 C79 1.451(10) .
C78 C112 1.482(9) .
C79 C80 1.415(10) .
C80 C111 1.536(10) .
C81 C86 1.395(10) .
C81 C82 1.409(10) .
C82 C83 1.390(10) .
C83 C84 1.396(10) .
C84 C85 1.389(10) .
C84 C87 1.531(11) .
C85 C86 1.415(10) .
C87 C90 1.537(11) .
C87 C89 1.548(11) .
C87 C88 1.549(11) .
C91 C96 1.367(9) .
C91 C92 1.417(10) .
C92 C93 1.379(10) .
C93 C94 1.395(10) .
C94 C95 1.357(11) .
C94 C97 1.554(11) .
C95 C96 1.402(10) .
C97 C98 1.466(13) .
C97 C100 1.475(14) .
C97 C99 1.515(13) .
C101 C106 1.342(10) .
C101 C102 1.467(10) .
C102 C103 1.396(10) .
C103 C104 1.372(10) .
C104 C105 1.407(10) .
C104 C107 1.502(11) .
C105 C106 1.406(10) .
C107 C109 1.528(11) .
C107 C108 1.550(13) .
C107 C110 1.578(12) .
C111 C116 1.358(9) .
C111 C112 1.402(9) .
C112 C113 1.373(9) .
C113 C114 1.413(10) .
C114 C115 1.418(10) .
C114 C117 1.514(10) .
C115 C116 1.397(9) .
C117 C119 1.513(10) .
C117 C118 1.531(10) .
C117 C120 1.543(10) .
C121 C140 1.388(9) .
C121 C122 1.456(9) .
C122 C123 1.368(9) .
C123 C124 1.424(10) .
C124 C125 1.417(10) .
C125 C126 1.386(9) .
C125 C141 1.493(9) .
C126 C127 1.473(9) .
C127 C128 1.349(10) .
C127 C142 1.482(10) .
C128 C152 1.466(10) .
C128 C129 1.471(9) .
C129 C130 1.397(10) .
C130 C131 1.428(9) .
C130 C151 1.470(10) .
C131 C132 1.399(9) .
C132 C133 1.366(9) .
C133 C134 1.403(9) .
C134 C135 1.431(10) .
C135 C136 1.394(9) .
C135 C162 1.479(9) .
C136 C137 1.440(9) .
C137 C138 1.372(9) .
C137 C161 1.455(10) .
C138 C139 1.444(9) .
C138 C172 1.446(10) .
C139 C140 1.410(9) .
C140 C171 1.450(10) .
C141 C146 1.371(9) .
C141 C142 1.428(9) .
C142 C143 1.373(9) .
C143 C144 1.420(10) .
C144 C145 1.383(10) .
C144 C147 1.536(10) .
C145 C146 1.427(10) .
C147 C148 1.514(11) .
C147 C149 1.532(11) .
C147 C150 1.565(12) .
C151 C156 1.385(9) .
C151 C152 1.454(10) .
C152 C153 1.387(9) .
C153 C154 1.394(9) .
C154 C155 1.391(9) .
C154 C157 1.507(10) .
C155 C156 1.393(10) .
C157 C160 1.544(10) .
C157 C158 1.545(10) .
C157 C159 1.546(10) .
C161 C166 1.375(9) .
C161 C162 1.420(9) .
C162 C163 1.394(9) .
C163 C164 1.392(9) .
C164 C165 1.366(10) .
C165 C166 1.407(10) .
C165 C167 1.528(10) .
C167 C169 1.474(11) .
C167 C170 1.504(12) .
C167 C168 1.548(13) .
C171 C176 1.393(10) .
C171 C172 1.424(9) .
C172 C173 1.347(9) .
C173 C174 1.429(10) .
C174 C175 1.417(10) .
C174 C177 1.504(10) .
C175 C176 1.399(10) .
C177 C180 1.517(11) .
C177 C179 1.536(12) .
C177 C178 1.542(12) .
C181 C190 1.396(9) 3_666
C181 C182 1.434(10) .
C182 C183 1.382(10) .
C183 C184 1.420(9) .
C184 C185 1.409(10) .
C185 C186 1.392(9) .
C185 C191 1.488(10) .
C186 C187 1.469(9) .
C187 C188 1.391(10) .
C187 C192 1.461(10) .
C188 C202 1.444(10) .
C188 C189 1.452(9) .
C189 C190 1.389(9) .
C190 C181 1.396(9) 3_666
C190 C201 1.511(10) .
C191 C196 1.400(10) .
C191 C192 1.439(10) .
C192 C193 1.390(10) .
C193 C194 1.380(10) .
C194 C195 1.372(10) .
C194 C197 1.546(10) .
C195 C196 1.390(10) .
C197 C199 1.491(12) .
C197 C198 1.501(12) .
C197 C200 1.540(11) .
C201 C206 1.370(9) .
C201 C202 1.423(10) .
C202 C203 1.365(10) .
C203 C204 1.404(10) .
C204 C205 1.405(10) .
C204 C207 1.520(10) .
C205 C206 1.388(9) .
C207 C210 1.506(12) .
C207 C209 1.511(12) .
C207 C208 1.552(12) .
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
C4 N1 C1 C20 -177.6(6) . .
C4 N1 C1 C2 1.4(8) . .
N1 C1 C2 C3 -1.7(8) . .
C20 C1 C2 C3 177.0(8) . .
C1 C2 C3 C4 1.4(8) . .
C1 N1 C4 C5 174.0(6) . .
C1 N1 C4 C3 -0.6(8) . .
C2 C3 C4 N1 -0.6(8) . .
C2 C3 C4 C5 -173.6(9) . .
N1 C4 C5 C6 1.5(12) . .
C3 C4 C5 C6 173.9(8) . .
N1 C4 C5 C21 -172.7(7) . .
C3 C4 C5 C21 -0.3(15) . .
C4 C5 C6 N2 1.8(14) . .
C21 C5 C6 N2 177.2(8) . .
C4 C5 C6 C7 -174.3(7) . .
C21 C5 C6 C7 1.1(8) . .
C9 N2 C6 C5 -175.0(9) . .
C9 N2 C6 C7 1.0(8) . .
C5 C6 C7 C8 175.4(7) . .
N2 C6 C7 C8 -1.4(9) . .
C5 C6 C7 C22 1.6(9) . .
N2 C6 C7 C22 -175.2(6) . .
C22 C7 C8 C32 -4(3) . .
C6 C7 C8 C32 -172.6(14) . .
C22 C7 C8 C9 169.5(12) . .
C6 C7 C8 C9 1.1(8) . .
C6 N2 C9 C10 174.8(9) . .
C6 N2 C9 C8 -0.2(9) . .
C7 C8 C9 N2 -0.6(9) . .
C32 C8 C9 N2 176.1(7) . .
C7 C8 C9 C10 -176.8(7) . .
C32 C8 C9 C10 -0.1(9) . .
N2 C9 C10 C11 0.2(14) . .
C8 C9 C10 C11 175.5(7) . .
N2 C9 C10 C31 -176.6(8) . .
C8 C9 C10 C31 -1.3(9) . .
C14 N3 C11 C12 0.0(9) . .
C14 N3 C11 C10 -175.0(7) . .
C9 C10 C11 N3 -4.2(12) . .
C31 C10 C11 N3 171.8(8) . .
C9 C10 C11 C12 -177.5(9) . .
C31 C10 C11 C12 -1.5(16) . .
N3 C11 C12 C13 2.5(9) . .
C10 C11 C12 C13 176.5(9) . .
C11 C12 C13 C14 -4.2(10) . .
C11 N3 C14 C15 177.5(7) . .
C11 N3 C14 C13 -2.4(8) . .
C12 C13 C14 N3 4.1(9) . .
C12 C13 C14 C15 -175.8(9) . .
N3 C14 C15 C16 -3.7(11) . .
C13 C14 C15 C16 176.1(9) . .
N3 C14 C15 C41 -179.2(7) . .
C13 C14 C15 C41 0.6(15) . .
C19 N4 C16 C15 178.6(8) . .
C19 N4 C16 C17 -2.1(8) . .
C14 C15 C16 N4 3.5(13) . .
C41 C15 C16 N4 179.9(7) . .
C14 C15 C16 C17 -175.9(7) . .
C41 C15 C16 C17 0.5(8) . .
N4 C16 C17 C18 1.4(9) . .
C15 C16 C17 C18 -179.1(6) . .
N4 C16 C17 C42 178.4(6) . .
C15 C16 C17 C42 -2.1(8) . .
C16 C17 C18 C52 178.0(12) . .
C42 C17 C18 C52 3(2) . .
C16 C17 C18 C19 0.0(8) . .
C42 C17 C18 C19 -174.5(12) . .
C16 N4 C19 C20 178.9(9) . .
C16 N4 C19 C18 2.0(8) . .
C17 C18 C19 N4 -1.3(8) . .
C52 C18 C19 N4 179.8(6) . .
C17 C18 C19 C20 -179.0(6) . .
C52 C18 C19 C20 2.1(8) . .
N4 C19 C20 C1 -0.4(14) . .
C18 C19 C20 C1 176.6(6) . .
N4 C19 C20 C51 -179.5(8) . .
C18 C19 C20 C51 -2.5(8) . .
N1 C1 C20 C19 3.9(11) . .
C2 C1 C20 C19 -174.7(8) . .
N1 C1 C20 C51 -177.2(7) . .
C2 C1 C20 C51 4.2(14) . .
C6 C5 C21 C26 -177.6(8) . .
C4 C5 C21 C26 -2.4(14) . .
C6 C5 C21 C22 -3.5(8) . .
C4 C5 C21 C22 171.6(7) . .
C26 C21 C22 C23 -0.3(11) . .
C5 C21 C22 C23 -175.3(7) . .
C26 C21 C22 C7 179.7(7) . .
C5 C21 C22 C7 4.6(8) . .
C8 C7 C22 C23 8(2) . .
C6 C7 C22 C23 176.1(8) . .
C8 C7 C22 C21 -172.1(12) . .
C6 C7 C22 C21 -3.8(8) . .
C21 C22 C23 C24 1.7(12) . .
C7 C22 C23 C24 -178.2(8) . .
C22 C23 C24 C25 -3.0(13) . .
C22 C23 C24 C27 177.2(8) . .
C23 C24 C25 C26 2.9(13) . .
C27 C24 C25 C26 -177.3(8) . .
C22 C21 C26 C25 0.2(12) . .
C5 C21 C26 C25 173.8(8) . .
C24 C25 C26 C21 -1.6(13) . .
C23 C24 C27 C28 -62.0(14) . .
C25 C24 C27 C28 118.2(12) . .
C23 C24 C27 C30 158.7(10) . .
C25 C24 C27 C30 -21.1(14) . .
C23 C24 C27 C29 43.7(12) . .
C25 C24 C27 C29 -136.1(10) . .
C9 C10 C31 C36 176.3(9) . .
C11 C10 C31 C36 -0.2(16) . .
C9 C10 C31 C32 2.3(9) . .
C11 C10 C31 C32 -174.1(8) . .
C36 C31 C32 C33 0.4(13) . .
C10 C31 C32 C33 175.4(8) . .
C36 C31 C32 C8 -177.4(8) . .
C10 C31 C32 C8 -2.5(10) . .
C7 C8 C32 C31 175.4(13) . .
C9 C8 C32 C31 1.7(10) . .
C7 C8 C32 C33 -2(2) . .
C9 C8 C32 C33 -176.0(8) . .
C31 C32 C33 C34 -1.7(14) . .
C8 C32 C33 C34 175.7(9) . .
C32 C33 C34 C35 2.7(14) . .
C32 C33 C34 C37 -179.9(9) . .
C33 C34 C35 C36 -2.6(16) . .
C37 C34 C35 C36 -179.9(10) . .
C32 C31 C36 C35 -0.2(13) . .
C10 C31 C36 C35 -173.6(9) . .
C34 C35 C36 C31 1.4(15) . .
C35 C34 C37 C39 91.7(15) . .
C33 C34 C37 C39 -85.5(14) . .
C35 C34 C37 C38 -150.5(12) . .
C33 C34 C37 C38 32.3(15) . .
C35 C34 C37 C40 -33.2(15) . .
C33 C34 C37 C40 149.6(10) . .
C16 C15 C41 C46 176.2(8) . .
C14 C15 C41 C46 -7.8(14) . .
C16 C15 C41 C42 1.4(8) . .
C14 C15 C41 C42 177.4(7) . .
C46 C41 C42 C43 3.8(11) . .
C15 C41 C42 C43 179.4(7) . .
C46 C41 C42 C17 -178.3(7) . .
C15 C41 C42 C17 -2.6(8) . .
C18 C17 C42 C43 -5.0(19) . .
C16 C17 C42 C43 -179.5(8) . .
C18 C17 C42 C41 177.3(12) . .
C16 C17 C42 C41 2.9(8) . .
C41 C42 C43 C44 0.8(11) . .
C17 C42 C43 C44 -176.6(8) . .
C42 C43 C44 C45 -3.7(11) . .
C42 C43 C44 C47 174.8(7) . .
C43 C44 C45 C46 2.3(13) . .
C47 C44 C45 C46 -176.1(8) . .
C42 C41 C46 C45 -5.1(11) . .
C15 C41 C46 C45 -179.5(8) . .
C44 C45 C46 C41 2.1(13) . .
C45 C44 C47 C50 -157.6(9) . .
C43 C44 C47 C50 24.0(12) . .
C45 C44 C47 C48 80.5(10) . .
C43 C44 C47 C48 -97.9(9) . .
C45 C44 C47 C49 -36.5(11) . .
C43 C44 C47 C49 145.1(8) . .
C19 C20 C51 C56 -178.3(8) . .
C1 C20 C51 C56 2.7(13) . .
C19 C20 C51 C52 2.0(8) . .
C1 C20 C51 C52 -177.0(7) . .
C56 C51 C52 C53 -0.2(10) . .
C20 C51 C52 C53 179.5(6) . .
C56 C51 C52 C18 179.6(6) . .
C20 C51 C52 C18 -0.7(8) . .
C17 C18 C52 C53 1.0(19) . .
C19 C18 C52 C53 179.0(8) . .
C17 C18 C52 C51 -178.8(12) . .
C19 C18 C52 C51 -0.8(8) . .
C51 C52 C53 C54 0.5(11) . .
C18 C52 C53 C54 -179.2(7) . .
C52 C53 C54 C55 -1.7(11) . .
C52 C53 C54 C57 -175.3(7) . .
C53 C54 C55 C56 2.6(11) . .
C57 C54 C55 C56 176.1(7) . .
C52 C51 C56 C55 1.0(10) . .
C20 C51 C56 C55 -178.6(7) . .
C54 C55 C56 C51 -2.3(11) . .
C55 C54 C57 C59 -83.2(10) . .
C53 C54 C57 C59 90.2(9) . .
C55 C54 C57 C58 154.0(8) . .
C53 C54 C57 C58 -32.6(10) . .
C55 C54 C57 C60 35.7(10) . .
C53 C54 C57 C60 -150.9(7) . .
C64 N5 C61 C80 -179.2(6) . .
C64 N5 C61 C62 1.0(8) . .
N5 C61 C62 C63 -1.2(8) . .
C80 C61 C62 C63 179.0(8) . .
C61 C62 C63 C64 1.0(8) . .
C61 N5 C64 C65 177.9(6) . .
C61 N5 C64 C63 -0.4(8) . .
C62 C63 C64 N5 -0.4(8) . .
C62 C63 C64 C65 -178.3(8) . .
N5 C64 C65 C66 -0.4(11) . .
C63 C64 C65 C66 177.3(7) . .
N5 C64 C65 C81 -174.5(7) . .
C63 C64 C65 C81 3.1(14) . .
C69 N6 C66 C65 -177.3(8) . .
C69 N6 C66 C67 -1.8(8) . .
C64 C65 C66 N6 1.3(13) . .
C81 C65 C66 N6 176.8(8) . .
C64 C65 C66 C67 -174.3(6) . .
C81 C65 C66 C67 1.2(8) . .
N6 C66 C67 C68 2.0(8) . .
C65 C66 C67 C68 178.6(6) . .
N6 C66 C67 C82 -176.5(6) . .
C65 C66 C67 C82 0.1(8) . .
C82 C67 C68 C69 175.9(12) . .
C66 C67 C68 C69 -1.1(7) . .
C82 C67 C68 C92 -6(2) . .
C66 C67 C68 C92 176.9(11) . .
C66 N6 C69 C70 178.5(8) . .
C66 N6 C69 C68 1.1(8) . .
C67 C68 C69 N6 0.1(8) . .
C92 C68 C69 N6 -178.9(6) . .
C67 C68 C69 C70 -177.9(6) . .
C92 C68 C69 C70 3.1(8) . .
N6 C69 C70 C71 -3.1(12) . .
C68 C69 C70 C71 174.5(6) . .
N6 C69 C70 C91 179.1(7) . .
C68 C69 C70 C91 -3.4(8) . .
C74 N7 C71 C70 -178.2(6) . .
C74 N7 C71 C72 0.8(7) . .
C69 C70 C71 N7 0.3(10) . .
C91 C70 C71 N7 177.5(6) . .
C69 C70 C71 C72 -178.4(8) . .
C91 C70 C71 C72 -1.2(14) . .
N7 C71 C72 C73 -1.1(8) . .
C70 C71 C72 C73 177.8(8) . .
C71 C72 C73 C74 0.9(8) . .
C71 N7 C74 C75 178.3(6) . .
C71 N7 C74 C73 -0.3(8) . .
C72 C73 C74 N7 -0.4(8) . .
C72 C73 C74 C75 -178.6(8) . .
N7 C74 C75 C76 2.4(10) . .
C73 C74 C75 C76 -179.5(8) . .
N7 C74 C75 C101 -174.9(7) . .
C73 C74 C75 C101 3.3(14) . .
C79 N8 C76 C75 -177.2(8) . .
C79 N8 C76 C77 0.2(7) . .
C74 C75 C76 N8 -0.4(13) . .
C101 C75 C76 N8 177.4(7) . .
C74 C75 C76 C77 -177.8(6) . .
C101 C75 C76 C77 0.0(8) . .
N8 C76 C77 C78 -0.9(8) . .
C75 C76 C77 C78 177.1(6) . .
N8 C76 C77 C102 -177.0(6) . .
C75 C76 C77 C102 1.0(8) . .
C76 C77 C78 C79 1.1(7) . .
C102 C77 C78 C79 173.9(11) . .
C76 C77 C78 C112 -177.9(11) . .
C102 C77 C78 C112 -5(2) . .
C76 N8 C79 C80 174.5(7) . .
C76 N8 C79 C78 0.6(7) . .
C77 C78 C79 N8 -1.2(8) . .
C112 C78 C79 N8 178.3(6) . .
C77 C78 C79 C80 -176.4(6) . .
C112 C78 C79 C80 3.1(8) . .
N5 C61 C80 C79 0.9(11) . .
C62 C61 C80 C79 -179.4(8) . .
N5 C61 C80 C111 177.6(6) . .
C62 C61 C80 C111 -2.6(14) . .
N8 C79 C80 C61 -0.2(12) . .
C78 C79 C80 C61 173.9(7) . .
N8 C79 C80 C111 -177.7(7) . .
C78 C79 C80 C111 -3.6(8) . .
C66 C65 C81 C86 -179.4(8) . .
C64 C65 C81 C86 -4.6(14) . .
C66 C65 C81 C82 -2.2(8) . .
C64 C65 C81 C82 172.7(7) . .
C86 C81 C82 C83 4.7(11) . .
C65 C81 C82 C83 -173.0(6) . .
C86 C81 C82 C67 180.0(6) . .
C65 C81 C82 C67 2.3(8) . .
C68 C67 C82 C83 -3.8(19) . .
C66 C67 C82 C83 173.3(7) . .
C68 C67 C82 C81 -178.5(12) . .
C66 C67 C82 C81 -1.4(8) . .
C81 C82 C83 C84 -0.8(11) . .
C67 C82 C83 C84 -174.9(7) . .
C82 C83 C84 C85 -5.6(11) . .
C82 C83 C84 C87 174.8(7) . .
C83 C84 C85 C86 8.0(11) . .
C87 C84 C85 C86 -172.4(7) . .
C82 C81 C86 C85 -2.3(11) . .
C65 C81 C86 C85 174.7(7) . .
C84 C85 C86 C81 -4.1(12) . .
C85 C84 C87 C90 103.9(9) . .
C83 C84 C87 C90 -76.4(9) . .
C85 C84 C87 C89 -137.5(8) . .
C83 C84 C87 C89 42.2(10) . .
C85 C84 C87 C88 -13.5(11) . .
C83 C84 C87 C88 166.1(7) . .
C71 C70 C91 C96 3.3(13) . .
C69 C70 C91 C96 -179.1(7) . .
C71 C70 C91 C92 -175.2(7) . .
C69 C70 C91 C92 2.4(8) . .
C96 C91 C92 C93 1.9(11) . .
C70 C91 C92 C93 -179.4(6) . .
C96 C91 C92 C68 -179.2(6) . .
C70 C91 C92 C68 -0.6(8) . .
C67 C68 C92 C93 -0.8(18) . .
C69 C68 C92 C93 177.2(8) . .
C67 C68 C92 C91 -179.5(11) . .
C69 C68 C92 C91 -1.5(8) . .
C91 C92 C93 C94 0.9(11) . .
C68 C92 C93 C94 -177.6(7) . .
C92 C93 C94 C95 -3.4(11) . .
C92 C93 C94 C97 -178.6(7) . .
C93 C94 C95 C96 3.1(12) . .
C97 C94 C95 C96 178.3(7) . .
C92 C91 C96 C95 -2.2(10) . .
C70 C91 C96 C95 179.5(7) . .
C94 C95 C96 C91 -0.3(11) . .
C95 C94 C97 C98 133.4(9) . .
C93 C94 C97 C98 -51.4(11) . .
C95 C94 C97 C100 5.2(14) . .
C93 C94 C97 C100 -179.7(10) . .
C95 C94 C97 C99 -109.5(9) . .
C93 C94 C97 C99 65.6(11) . .
C76 C75 C101 C106 -173.6(8) . .
C74 C75 C101 C106 4.1(13) . .
C76 C75 C101 C102 -1.0(8) . .
C74 C75 C101 C102 176.6(7) . .
C78 C77 C102 C103 1.5(18) . .
C76 C77 C102 C103 174.3(8) . .
C78 C77 C102 C101 -174.4(11) . .
C76 C77 C102 C101 -1.6(8) . .
C106 C101 C102 C103 -1.2(10) . .
C75 C101 C102 C103 -175.0(6) . .
C106 C101 C102 C77 175.4(6) . .
C75 C101 C102 C77 1.6(8) . .
C77 C102 C103 C104 -172.8(8) . .
C101 C102 C103 C104 2.7(11) . .
C102 C103 C104 C105 -3.4(11) . .
C102 C103 C104 C107 174.7(7) . .
C103 C104 C105 C106 2.8(11) . .
C107 C104 C105 C106 -175.3(7) . .
C102 C101 C106 C105 0.7(11) . .
C75 C101 C106 C105 172.5(7) . .
C104 C105 C106 C101 -1.5(12) . .
C103 C104 C107 C109 176.5(8) . .
C105 C104 C107 C109 -5.5(12) . .
C103 C104 C107 C108 -61.0(10) . .
C105 C104 C107 C108 117.0(9) . .
C103 C104 C107 C110 55.9(10) . .
C105 C104 C107 C110 -126.1(8) . .
C61 C80 C111 C116 0.7(13) . .
C79 C80 C111 C116 178.0(7) . .
C61 C80 C111 C112 -174.4(7) . .
C79 C80 C111 C112 2.8(7) . .
C116 C111 C112 C113 2.0(10) . .
C80 C111 C112 C113 177.8(6) . .
C116 C111 C112 C78 -176.8(6) . .
C80 C111 C112 C78 -1.0(7) . .
C77 C78 C112 C113 -0.9(17) . .
C79 C78 C112 C113 -179.8(7) . .
C77 C78 C112 C111 177.8(11) . .
C79 C78 C112 C111 -1.1(7) . .
C111 C112 C113 C114 0.9(11) . .
C78 C112 C113 C114 179.5(7) . .
C112 C113 C114 C115 -2.3(10) . .
C112 C113 C114 C117 -179.5(7) . .
C113 C114 C115 C116 0.9(11) . .
C117 C114 C115 C116 178.3(7) . .
C112 C111 C116 C115 -3.3(10) . .
C80 C111 C116 C115 -178.1(7) . .
C114 C115 C116 C111 1.9(11) . .
C113 C114 C117 C119 -3.5(10) . .
C115 C114 C117 C119 179.4(7) . .
C113 C114 C117 C118 117.7(8) . .
C115 C114 C117 C118 -59.5(9) . .
C113 C114 C117 C120 -124.1(7) . .
C115 C114 C117 C120 58.7(9) . .
C124 N9 C121 C140 179.2(6) . .
C124 N9 C121 C122 1.2(8) . .
N9 C121 C122 C123 -1.3(8) . .
C140 C121 C122 C123 -178.9(8) . .
C121 C122 C123 C124 0.9(8) . .
C121 N9 C124 C125 178.6(6) . .
C121 N9 C124 C123 -0.7(8) . .
C122 C123 C124 N9 -0.2(8) . .
C122 C123 C124 C125 -179.4(8) . .
N9 C124 C125 C126 -1.0(10) . .
C123 C124 C125 C126 178.0(7) . .
N9 C124 C125 C141 177.3(6) . .
C123 C124 C125 C141 -3.6(13) . .
C129 N10 C126 C125 -177.1(8) . .
C129 N10 C126 C127 0.8(7) . .
C124 C125 C126 N10 -1.2(12) . .
C141 C125 C126 N10 -179.9(7) . .
C124 C125 C126 C127 -179.1(6) . .
C141 C125 C126 C127 2.2(8) . .
N10 C126 C127 C128 -2.3(8) . .
C125 C126 C127 C128 176.1(6) . .
N10 C126 C127 C142 178.1(5) . .
C125 C126 C127 C142 -3.4(8) . .
C126 C127 C128 C152 -172.3(11) . .
C142 C127 C128 C152 7(2) . .
C126 C127 C128 C129 2.6(7) . .
C142 C127 C128 C129 -178.2(11) . .
C126 N10 C129 C130 177.3(8) . .
C126 N10 C129 C128 1.0(7) . .
C127 C128 C129 N10 -2.4(8) . .
C152 C128 C129 N10 174.9(6) . .
C127 C128 C129 C130 -179.7(6) . .
C152 C128 C129 C130 -2.4(8) . .
N10 C129 C130 C131 1.6(12) . .
C128 C129 C130 C131 178.0(6) . .
N10 C129 C130 C151 -176.4(7) . .
C128 C129 C130 C151 0.0(8) . .
C134 N11 C131 C132 1.2(7) . .
C134 N11 C131 C130 -178.6(6) . .
C129 C130 C131 N11 1.8(10) . .
C151 C130 C131 N11 179.3(6) . .
C129 C130 C131 C132 -177.8(7) . .
C151 C130 C131 C132 -0.4(13) . .
N11 C131 C132 C133 -0.3(8) . .
C130 C131 C132 C133 179.4(7) . .
C131 C132 C133 C134 -0.7(8) . .
C131 N11 C134 C133 -1.6(7) . .
C131 N11 C134 C135 179.1(6) . .
C132 C133 C134 N11 1.4(8) . .
C132 C133 C134 C135 -179.5(8) . .
N11 C134 C135 C136 -2.4(10) . .
C133 C134 C135 C136 178.5(7) . .
N11 C134 C135 C162 -177.0(6) . .
C133 C134 C135 C162 3.9(13) . .
C139 N12 C136 C135 -176.3(7) . .
C139 N12 C136 C137 1.1(7) . .
C134 C135 C136 N12 1.4(12) . .
C162 C135 C136 N12 177.1(7) . .
C134 C135 C136 C137 -176.2(6) . .
C162 C135 C136 C137 -0.4(7) . .
N12 C136 C137 C138 -1.7(8) . .
C135 C136 C137 C138 176.3(6) . .
N12 C136 C137 C161 -176.7(6) . .
C135 C136 C137 C161 1.4(8) . .
C136 C137 C138 C139 1.4(7) . .
C161 C137 C138 C139 172.2(10) . .
C136 C137 C138 C172 -179.6(10) . .
C161 C137 C138 C172 -9(2) . .
C136 N12 C139 C140 176.1(8) . .
C136 N12 C139 C138 -0.2(7) . .
C137 C138 C139 N12 -0.8(8) . .
C172 C138 C139 N12 179.7(6) . .
C137 C138 C139 C140 -178.0(6) . .
C172 C138 C139 C140 2.5(8) . .
N9 C121 C140 C139 2.0(10) . .
C122 C121 C140 C139 179.3(7) . .
N9 C121 C140 C171 177.3(7) . .
C122 C121 C140 C171 -5.4(14) . .
N12 C139 C140 C121 -0.9(12) . .
C138 C139 C140 C121 175.4(6) . .
N12 C139 C140 C171 -177.4(7) . .
C138 C139 C140 C171 -1.0(8) . .
C126 C125 C141 C146 177.1(7) . .
C124 C125 C141 C146 -1.4(13) . .
C126 C125 C141 C142 0.0(8) . .
C124 C125 C141 C142 -178.5(7) . .
C146 C141 C142 C143 -4.2(10) . .
C125 C141 C142 C143 173.3(6) . .
C146 C141 C142 C127 -179.6(6) . .
C125 C141 C142 C127 -2.1(8) . .
C128 C127 C142 C143 9.2(18) . .
C126 C127 C142 C143 -171.6(7) . .
C128 C127 C142 C141 -175.9(11) . .
C126 C127 C142 C141 3.3(7) . .
C141 C142 C143 C144 2.6(11) . .
C127 C142 C143 C144 176.8(7) . .
C142 C143 C144 C145 0.5(10) . .
C142 C143 C144 C147 -178.9(7) . .
C143 C144 C145 C146 -2.0(11) . .
C147 C144 C145 C146 177.4(7) . .
C142 C141 C146 C145 2.6(10) . .
C125 C141 C146 C145 -174.3(7) . .
C144 C145 C146 C141 0.4(11) . .
C145 C144 C147 C148 67.0(10) . .
C143 C144 C147 C148 -113.6(8) . .
C145 C144 C147 C149 -168.6(7) . .
C143 C144 C147 C149 10.8(11) . .
C145 C144 C147 C150 -50.5(10) . .
C143 C144 C147 C150 128.9(8) . .
C129 C130 C151 C156 179.2(7) . .
C131 C130 C151 C156 1.5(13) . .
C129 C130 C151 C152 2.4(8) . .
C131 C130 C151 C152 -175.3(7) . .
C156 C151 C152 C153 -2.5(10) . .
C130 C151 C152 C153 174.9(6) . .
C156 C151 C152 C128 178.7(6) . .
C130 C151 C152 C128 -3.9(8) . .
C127 C128 C152 C153 0.1(18) . .
C129 C128 C152 C153 -174.8(8) . .
C127 C128 C152 C151 178.7(11) . .
C129 C128 C152 C151 3.8(7) . .
C151 C152 C153 C154 -1.1(11) . .
C128 C152 C153 C154 177.4(7) . .
C152 C153 C154 C155 4.7(10) . .
C152 C153 C154 C157 -173.5(7) . .
C153 C154 C155 C156 -4.9(11) . .
C157 C154 C155 C156 173.2(7) . .
C152 C151 C156 C155 2.3(10) . .
C130 C151 C156 C155 -174.3(7) . .
C154 C155 C156 C151 1.4(11) . .
C155 C154 C157 C160 7.9(10) . .
C153 C154 C157 C160 -174.1(7) . .
C155 C154 C157 C158 129.2(7) . .
C153 C154 C157 C158 -52.7(9) . .
C155 C154 C157 C159 -111.6(8) . .
C153 C154 C157 C159 66.4(9) . .
C138 C137 C161 C166 3.6(17) . .
C136 C137 C161 C166 174.4(7) . .
C138 C137 C161 C162 -172.6(10) . .
C136 C137 C161 C162 -1.8(7) . .
C166 C161 C162 C163 1.2(10) . .
C137 C161 C162 C163 177.9(6) . .
C166 C161 C162 C135 -175.1(6) . .
C137 C161 C162 C135 1.6(7) . .
C136 C135 C162 C163 -176.3(7) . .
C134 C135 C162 C163 -1.0(13) . .
C136 C135 C162 C161 -0.7(7) . .
C134 C135 C162 C161 174.6(7) . .
C161 C162 C163 C164 -0.5(10) . .
C135 C162 C163 C164 174.7(7) . .
C162 C163 C164 C165 -0.8(11) . .
C163 C164 C165 C166 1.2(11) . .
C163 C164 C165 C167 -177.1(7) . .
C162 C161 C166 C165 -0.7(11) . .
C137 C161 C166 C165 -176.5(7) . .
C164 C165 C166 C161 -0.5(11) . .
C167 C165 C166 C161 177.9(7) . .
C164 C165 C167 C169 -12.7(12) . .
C166 C165 C167 C169 169.0(9) . .
C164 C165 C167 C170 -134.7(9) . .
C166 C165 C167 C170 47.0(10) . .
C164 C165 C167 C168 111.2(9) . .
C166 C165 C167 C168 -67.1(10) . .
C121 C140 C171 C176 1.0(13) . .
C139 C140 C171 C176 176.9(7) . .
C121 C140 C171 C172 -176.7(7) . .
C139 C140 C171 C172 -0.8(8) . .
C176 C171 C172 C173 1.8(10) . .
C140 C171 C172 C173 179.9(7) . .
C176 C171 C172 C138 -175.7(6) . .
C140 C171 C172 C138 2.3(8) . .
C137 C138 C172 C173 1.0(18) . .
C139 C138 C172 C173 -180.0(8) . .
C137 C138 C172 C171 178.1(10) . .
C139 C138 C172 C171 -2.9(7) . .
C171 C172 C173 C174 0.3(11) . .
C138 C172 C173 C174 177.0(7) . .
C172 C173 C174 C175 -3.0(11) . .
C172 C173 C174 C177 176.2(7) . .
C173 C174 C175 C176 3.8(11) . .
C177 C174 C175 C176 -175.4(7) . .
C172 C171 C176 C175 -1.0(10) . .
C140 C171 C176 C175 -178.6(7) . .
C174 C175 C176 C171 -2.0(11) . .
C175 C174 C177 C180 -0.9(12) . .
C173 C174 C177 C180 179.9(8) . .
C175 C174 C177 C179 122.8(8) . .
C173 C174 C177 C179 -56.3(10) . .
C175 C174 C177 C178 -120.1(8) . .
C173 C174 C177 C178 60.7(10) . .
C184 N13 C181 C190 -178.3(6) . 3_666
C184 N13 C181 C182 1.1(7) . .
N13 C181 C182 C183 -0.6(8) . .
C190 C181 C182 C183 178.7(8) 3_666 .
C181 C182 C183 C184 0.0(8) . .
C181 N13 C184 C185 -179.1(6) . .
C181 N13 C184 C183 -1.1(7) . .
C182 C183 C184 N13 0.7(8) . .
C182 C183 C184 C185 178.1(8) . .
N13 C184 C185 C186 1.6(10) . .
C183 C184 C185 C186 -175.6(7) . .
N13 C184 C185 C191 -177.2(6) . .
C183 C184 C185 C191 5.6(13) . .
C189 N14 C186 C185 -175.9(8) . .
C189 N14 C186 C187 0.4(7) . .
C184 C185 C186 N14 -2.1(13) . .
C191 C185 C186 N14 176.9(7) . .
C184 C185 C186 C187 -178.5(6) . .
C191 C185 C186 C187 0.5(8) . .
N14 C186 C187 C188 -0.2(8) . .
C185 C186 C187 C188 177.1(6) . .
N14 C186 C187 C192 -178.8(6) . .
C185 C186 C187 C192 -1.5(8) . .
C192 C187 C188 C202 4(2) . .
C186 C187 C188 C202 -173.8(10) . .
C192 C187 C188 C189 177.4(10) . .
C186 C187 C188 C189 -0.2(7) . .
C186 N14 C189 C190 179.6(8) . .
C186 N14 C189 C188 -0.5(7) . .
C187 C188 C189 N14 0.4(8) . .
C202 C188 C189 N14 176.8(6) . .
C187 C188 C189 C190 -179.6(6) . .
C202 C188 C189 C190 -3.3(8) . .
N14 C189 C190 C181 -2.3(12) . 3_666
C188 C189 C190 C181 177.8(6) . 3_666
N14 C189 C190 C201 -177.0(7) . .
C188 C189 C190 C201 3.1(7) . .
C186 C185 C191 C196 -176.5(8) . .
C184 C185 C191 C196 2.5(13) . .
C186 C185 C191 C192 0.7(8) . .
C184 C185 C191 C192 179.7(7) . .
C196 C191 C192 C193 -3.4(10) . .
C185 C191 C192 C193 178.8(6) . .
C196 C191 C192 C187 176.1(6) . .
C185 C191 C192 C187 -1.6(8) . .
C188 C187 C192 C193 3.9(17) . .
C186 C187 C192 C193 -178.6(7) . .
C188 C187 C192 C191 -175.6(10) . .
C186 C187 C192 C191 1.9(7) . .
C191 C192 C193 C194 2.0(11) . .
C187 C192 C193 C194 -177.4(7) . .
C192 C193 C194 C195 0.8(11) . .
C192 C193 C194 C197 -176.8(7) . .
C193 C194 C195 C196 -2.0(11) . .
C197 C194 C195 C196 175.4(7) . .
C194 C195 C196 C191 0.4(11) . .
C192 C191 C196 C195 2.2(10) . .
C185 C191 C196 C195 179.2(7) . .
C195 C194 C197 C199 -110.1(9) . .
C193 C194 C197 C199 67.3(9) . .
C195 C194 C197 C198 127.0(8) . .
C193 C194 C197 C198 -55.6(10) . .
C195 C194 C197 C200 7.6(11) . .
C193 C194 C197 C200 -175.0(8) . .
C189 C190 C201 C206 176.5(7) . .
C181 C190 C201 C206 2.5(13) 3_666 .
C189 C190 C201 C202 -1.9(7) . .
C181 C190 C201 C202 -175.9(7) 3_666 .
C206 C201 C202 C203 -1.4(10) . .
C190 C201 C202 C203 177.3(6) . .
C206 C201 C202 C188 -178.7(6) . .
C190 C201 C202 C188 -0.1(7) . .
C187 C188 C202 C203 -1.5(16) . .
C189 C188 C202 C203 -175.0(7) . .
C187 C188 C202 C201 175.5(10) . .
C189 C188 C202 C201 2.0(7) . .
C201 C202 C203 C204 0.0(11) . .
C188 C202 C203 C204 176.6(7) . .
C202 C203 C204 C205 2.2(10) . .
C202 C203 C204 C207 -176.7(7) . .
C203 C204 C205 C206 -3.3(11) . .
C207 C204 C205 C206 175.6(7) . .
C202 C201 C206 C205 0.4(10) . .
C190 C201 C206 C205 -178.0(7) . .
C204 C205 C206 C201 2.1(11) . .
C203 C204 C207 C210 -128.7(8) . .
C205 C204 C207 C210 52.5(10) . .
C203 C204 C207 C209 111.6(8) . .
C205 C204 C207 C209 -67.2(10) . .
C203 C204 C207 C208 -3.0(11) . .
C205 C204 C207 C208 178.1(8) . .
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
_platon_squeeze_void_content
1 0.493 -0.050 0.227 231 29 ' '
2 0.000 0.000 0.500 1504 463 ' '
3 0.509 0.050 0.774 229 29 ' '
4 0.858 0.106 0.204 79 5 ' '
5 0.702 0.104 0.218 7 1 ' '
6 0.500 0.500 0.000 1505 463 ' '
7 0.009 0.450 0.274 230 29 ' '
8 0.358 0.394 0.704 79 5 ' '
9 0.202 0.396 0.718 7 1 ' '
10 0.991 0.550 0.726 229 29 ' '
11 0.642 0.606 0.296 78 4 ' '
12 0.798 0.604 0.282 7 0 ' '
13 0.142 0.894 0.796 78 4 ' '
14 0.298 0.896 0.782 7 0 ' '
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T06:36:00+03:00
;
 Replaced the '&#x009D;' sequence with a backslash symbol ('\')
 in the value of the '_refine_ls_weighting_details' data item.
;
