#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052606.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_7052606
loop_
_publ_author_name
'Li, Xian-Mei'
'Fan, Fan'
'Lu, Jing-Song'
'Xue, Sai-Feng'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Tao, Zhu'
'Lawrance, Geofferey A.'
'Wei, Gang'
_publ_section_title
;
 Host--guest complexes of cucurbit[8]uril with some pentaerythritol
 derivative guests
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1088
_journal_paper_doi               10.1039/c0nj00752h
_journal_volume                  35
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C66 H104 Br2 N34 O34'
_chemical_formula_weight         2077.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.915(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.139(5)
_cell_length_b                   21.311(5)
_cell_length_c                   22.340(6)
_cell_measurement_temperature    223(2)
_cell_volume                     8635(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57993
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2190
_refine_ls_number_reflns         27095
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0973P)²+0.6803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                21101
_reflns_number_total             27095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00752h.txt
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7052606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.37734(4) 0.78076(4) 0.48129(3) 0.0569(2) Uani 1 1 d . . .
Br2 Br 0.95408(5) 0.42482(4) 1.01969(3) 0.0659(3) Uani 1 1 d . . .
Br3 Br 0.50351(6) 0.57078(6) 0.49488(5) 0.0358(3) Uani 0.50 1 d P A 1
Br3' Br 0.52647(13) 0.61573(13) 0.62975(13) 0.1084(8) Uani 0.50 1 d P B 2
Br4A Br 0.99541(10) 0.67640(9) 0.04833(10) 0.0624(7) Uani 0.425(3) 1 d P C 1
Br4B Br 1.0208(9) 0.7094(8) 0.0101(10) 0.0624(7) Uani 0.0471(18) 1 d P D 2
Br4C Br 0.97714(6) 0.62532(6) 0.12371(6) 0.0412(5) Uani 0.495(3) 1 d P E 3
Br4D Br 0.9749(9) 0.6158(9) 0.1868(8) 0.0412(5) Uani 0.0355(15) 1 d P F 4
C97 C 0.9511(3) 0.5620(3) 0.7036(2) 0.0293(12) Uani 1 1 d . . .
C98 C 0.9622(3) 0.6134(3) 0.6575(2) 0.0351(14) Uani 1 1 d . . .
H98A H 0.9148 0.6342 0.6496 0.042 Uiso 1 1 calc R . .
H98B H 0.9961 0.6449 0.6742 0.042 Uiso 1 1 calc R . .
C99 C 0.9455(4) 0.5704(3) 0.5557(2) 0.0408(16) Uani 1 1 d . . .
H99 H 0.8942 0.5747 0.5601 0.049 Uiso 1 1 calc R . .
C100 C 0.9729(4) 0.5435(3) 0.5042(2) 0.0449(17) Uani 1 1 d . . .
H100 H 0.9411 0.5268 0.4747 0.054 Uiso 1 1 calc R . .
C101 C 1.0482(4) 0.5420(3) 0.4976(3) 0.0411(16) Uani 1 1 d . . .
H101 H 1.0677 0.5254 0.4623 0.049 Uiso 1 1 calc R . .
C102 C 1.0950(4) 0.5640(3) 0.5411(3) 0.0503(18) Uani 1 1 d . . .
H102 H 1.1463 0.5624 0.5357 0.060 Uiso 1 1 calc R . .
C103 C 1.0661(3) 0.5887(3) 0.5935(3) 0.0376(14) Uani 1 1 d . . .
H103 H 1.0977 0.6039 0.6240 0.045 Uiso 1 1 calc R . .
C104 C 0.9257(3) 0.5952(3) 0.7609(2) 0.0278(12) Uani 1 1 d . . .
H10A H 0.8818 0.6201 0.7510 0.033 Uiso 1 1 calc R . .
H10B H 0.9112 0.5631 0.7898 0.033 Uiso 1 1 calc R . .
C105 C 0.9791(3) 0.6997(3) 0.7801(2) 0.0326(13) Uani 1 1 d . . .
H105 H 0.9423 0.7164 0.7545 0.039 Uiso 1 1 calc R . .
C106 C 1.0310(3) 0.7398(3) 0.8071(3) 0.0359(14) Uani 1 1 d . . .
H106 H 1.0297 0.7832 0.7997 0.043 Uiso 1 1 calc R . .
C107 C 1.0831(4) 0.7149(3) 0.8438(3) 0.0423(16) Uani 1 1 d . . .
H107 H 1.1169 0.7414 0.8636 0.051 Uiso 1 1 calc R . .
C108 C 1.0871(4) 0.6508(3) 0.8525(3) 0.0426(15) Uani 1 1 d . . .
H108 H 1.1250 0.6334 0.8765 0.051 Uiso 1 1 calc R . .
C109 C 1.0347(3) 0.6125(3) 0.8257(2) 0.0310(13) Uani 1 1 d . . .
H109 H 1.0363 0.5689 0.8321 0.037 Uiso 1 1 calc R . .
C110 C 1.0191(3) 0.5220(3) 0.7161(2) 0.0279(12) Uani 1 1 d . . .
H11C H 1.0624 0.5491 0.7209 0.033 Uiso 1 1 calc R . .
H11D H 1.0127 0.4986 0.7534 0.033 Uiso 1 1 calc R . .
C111 C 0.9712(3) 0.4372(3) 0.6559(3) 0.0331(13) Uani 1 1 d . . .
C112 C 0.8878(3) 0.5174(3) 0.6874(3) 0.0372(14) Uani 1 1 d . . .
H11E H 0.8739 0.4940 0.7233 0.045 Uiso 1 1 calc R . .
H11F H 0.8449 0.5422 0.6743 0.045 Uiso 1 1 calc R . .
C113 C 0.9597(4) 0.3923(3) 0.7076(3) 0.0408(15) Uani 1 1 d . . .
H11G H 0.9194 0.3640 0.6978 0.061 Uiso 1 1 calc R . .
H11H H 0.9479 0.4159 0.7433 0.061 Uiso 1 1 calc R . .
H11I H 1.0044 0.3683 0.7147 0.061 Uiso 1 1 calc R . .
C114 C 0.9897(4) 0.4018(3) 0.5993(3) 0.0433(16) Uani 1 1 d . . .
H11J H 0.9512 0.3714 0.5905 0.065 Uiso 1 1 calc R . .
H11K H 1.0364 0.3802 0.6049 0.065 Uiso 1 1 calc R . .
H11L H 0.9933 0.4311 0.5662 0.065 Uiso 1 1 calc R . .
C115 C 0.5065(3) 0.6107(3) 0.1537(2) 0.0398(15) Uani 1 1 d . . .
C116 C 0.4991(4) 0.6789(3) 0.1623(3) 0.0518(18) Uani 1 1 d . . .
H11M H 0.4698 0.6958 0.1287 0.062 Uiso 1 1 calc R . .
H11N H 0.5483 0.6977 0.1602 0.062 Uiso 1 1 calc R . .
C117 C 0.3907(3) 0.6995(3) 0.2262(3) 0.0400(15) Uani 1 1 d . . .
H117 H 0.3614 0.6849 0.1941 0.048 Uiso 1 1 calc R . .
C118 C 0.3579(4) 0.7189(3) 0.2768(3) 0.0510(18) Uani 1 1 d . . .
H118 H 0.3062 0.7200 0.2791 0.061 Uiso 1 1 calc R . .
C119 C 0.4011(5) 0.7369(4) 0.3247(3) 0.061(2) Uani 1 1 d . . .
H119 H 0.3791 0.7488 0.3608 0.074 Uiso 1 1 calc R . .
C120 C 0.4748(4) 0.7375(4) 0.3199(3) 0.062(2) Uani 1 1 d . . .
H120 H 0.5043 0.7516 0.3521 0.074 Uiso 1 1 calc R . .
C121 C 0.5066(4) 0.7179(3) 0.2690(3) 0.0516(18) Uani 1 1 d . . .
H121 H 0.5583 0.7161 0.2667 0.062 Uiso 1 1 calc R . .
C122 C 0.5559(4) 0.5826(3) 0.2059(3) 0.0449(16) Uani 1 1 d . . .
H12C H 0.6046 0.6024 0.2045 0.054 Uiso 1 1 calc R . .
H12D H 0.5339 0.5942 0.2442 0.054 Uiso 1 1 calc R . .
C123 C 0.5213(4) 0.4791(3) 0.2362(3) 0.0495(17) Uani 1 1 d . . .
H123 H 0.4871 0.4982 0.2617 0.059 Uiso 1 1 calc R . .
C124 C 0.5243(4) 0.4125(3) 0.2318(3) 0.0498(18) Uani 1 1 d . . .
H124 H 0.4892 0.3873 0.2509 0.060 Uiso 1 1 calc R . .
C125 C 0.5787(4) 0.3866(4) 0.1996(3) 0.0507(17) Uani 1 1 d . . .
H125 H 0.5837 0.3427 0.1988 0.061 Uiso 1 1 calc R . .
C126 C 0.6266(4) 0.4229(4) 0.1679(3) 0.0566(19) Uani 1 1 d . . .
H126 H 0.6636 0.4044 0.1448 0.068 Uiso 1 1 calc R . .
C127 C 0.6189(3) 0.4895(4) 0.1709(4) 0.060(2) Uani 1 1 d . . .
H127 H 0.6505 0.5158 0.1493 0.072 Uiso 1 1 calc R . .
C128 C 0.5435(5) 0.6035(3) 0.0914(3) 0.059(2) Uani 1 1 d . . .
H12E H 0.5184 0.6307 0.0622 0.071 Uiso 1 1 calc R . .
H12F H 0.5951 0.6168 0.0945 0.071 Uiso 1 1 calc R . .
C129 C 0.4675(5) 0.5160(4) 0.0665(3) 0.0544(19) Uani 1 1 d . . .
C130 C 0.4302(4) 0.5774(4) 0.1489(3) 0.0521(18) Uani 1 1 d . . .
H13A H 0.4089 0.5750 0.1889 0.062 Uiso 1 1 calc R . .
H13B H 0.3970 0.6027 0.1237 0.062 Uiso 1 1 calc R . .
C131 C 0.4768(5) 0.4467(4) 0.0509(4) 0.061(2) Uani 1 1 d . . .
H13C H 0.4971 0.4430 0.0111 0.092 Uiso 1 1 calc R . .
H13D H 0.4293 0.4260 0.0518 0.092 Uiso 1 1 calc R . .
H13E H 0.5100 0.4272 0.0798 0.092 Uiso 1 1 calc R . .
C132 C 0.4218(6) 0.5468(4) 0.0211(3) 0.076(3) Uani 1 1 d . . .
H13F H 0.4454 0.5437 -0.0175 0.113 Uiso 1 1 calc R . .
H13G H 0.4158 0.5907 0.0315 0.113 Uiso 1 1 calc R . .
H13H H 0.3739 0.5267 0.0190 0.113 Uiso 1 1 calc R . .
N65 N 0.9917(3) 0.5906(2) 0.60002(19) 0.0357(12) Uani 1 1 d . . .
N66 N 0.9813(2) 0.6373(2) 0.79036(18) 0.0268(10) Uani 1 1 d . . .
N67 N 0.5660(3) 0.5137(3) 0.2050(2) 0.0455(14) Uani 1 1 d . . .
N68 N 0.4635(3) 0.7008(2) 0.2208(2) 0.0437(13) Uani 1 1 d . . .
O33 O 1.03045(19) 0.47875(17) 0.66747(15) 0.0272(8) Uani 1 1 d . . .
O34 O 0.9061(2) 0.4742(2) 0.64153(18) 0.0387(10) Uani 1 1 d . . .
O35 O 0.5403(3) 0.5415(2) 0.07167(19) 0.0490(12) Uani 1 1 d . . .
O36 O 0.4345(2) 0.5170(2) 0.12504(18) 0.0446(11) Uani 1 1 d . . .
C1 C 0.7577(3) 0.4780(3) 0.8148(2) 0.0231(11) Uani 1 1 d . . .
C2 C 0.7398(3) 0.3683(2) 0.8071(2) 0.0202(11) Uani 1 1 d . . .
H2 H 0.7080 0.3458 0.8355 0.024 Uiso 1 1 calc R . .
C3 C 0.6940(3) 0.4020(3) 0.7588(2) 0.0239(11) Uani 1 1 d . . .
H3 H 0.6409 0.3923 0.7627 0.029 Uiso 1 1 calc R . .
C4 C 0.7708(3) 0.3281(3) 0.7139(2) 0.0252(12) Uani 1 1 d . . .
C5 C 0.6637(3) 0.5185(3) 0.7457(2) 0.0260(12) Uani 1 1 d . . .
H5A H 0.6692 0.5545 0.7727 0.031 Uiso 1 1 calc R . .
H5B H 0.6118 0.5059 0.7457 0.031 Uiso 1 1 calc R . .
C6 C 0.6894(4) 0.3870(3) 0.6450(2) 0.0343(13) Uani 1 1 d . . .
H6A H 0.6357 0.3832 0.6484 0.041 Uiso 1 1 calc R . .
H6B H 0.7060 0.3546 0.6172 0.041 Uiso 1 1 calc R . .
C7 C 0.7072(3) 0.5964(3) 0.6717(2) 0.0270(12) Uani 1 1 d . . .
C8 C 0.6612(3) 0.5024(3) 0.6324(2) 0.0238(11) Uani 1 1 d . . .
H8 H 0.6083 0.4910 0.6333 0.029 Uiso 1 1 calc R . .
C9 C 0.6779(3) 0.5481(2) 0.5808(2) 0.0224(11) Uani 1 1 d . . .
H9 H 0.6324 0.5600 0.5585 0.027 Uiso 1 1 calc R . .
C10 C 0.7387(3) 0.4542(3) 0.5647(2) 0.0282(13) Uani 1 1 d . . .
C11 C 0.7146(3) 0.6621(3) 0.5821(2) 0.0296(12) Uani 1 1 d . . .
H11A H 0.7259 0.6946 0.6119 0.036 Uiso 1 1 calc R . .
H11B H 0.6664 0.6718 0.5639 0.036 Uiso 1 1 calc R . .
C12 C 0.7283(3) 0.5263(3) 0.4800(2) 0.0297(13) Uani 1 1 d . . .
H12A H 0.7462 0.4889 0.4591 0.036 Uiso 1 1 calc R . .
H12B H 0.6777 0.5342 0.4660 0.036 Uiso 1 1 calc R . .
C13 C 0.8301(3) 0.7042(2) 0.5401(2) 0.0269(12) Uani 1 1 d . . .
C14 C 0.7538(3) 0.6438(2) 0.4753(2) 0.0256(12) Uani 1 1 d . . .
H14 H 0.7023 0.6531 0.4631 0.031 Uiso 1 1 calc R . .
C15 C 0.8110(3) 0.6813(2) 0.4376(2) 0.0255(12) Uani 1 1 d . . .
H15 H 0.7870 0.7131 0.4115 0.031 Uiso 1 1 calc R . .
C16 C 0.8244(3) 0.5740(3) 0.4186(2) 0.0234(11) Uani 1 1 d . . .
C17 C 0.9101(3) 0.7608(2) 0.4696(2) 0.0281(12) Uani 1 1 d . . .
H17A H 0.8884 0.7868 0.4377 0.034 Uiso 1 1 calc R . .
H17B H 0.9172 0.7873 0.5050 0.034 Uiso 1 1 calc R . .
C18 C 0.8945(3) 0.6448(3) 0.3545(2) 0.0241(11) Uani 1 1 d . . .
H18A H 0.8750 0.6805 0.3316 0.029 Uiso 1 1 calc R . .
H18B H 0.8942 0.6082 0.3280 0.029 Uiso 1 1 calc R . .
C19 C 1.0442(3) 0.7526(2) 0.4822(2) 0.0234(11) Uani 1 1 d . . .
C20 C 0.9935(3) 0.7222(2) 0.3897(2) 0.0199(11) Uani 1 1 d . . .
H20 H 0.9745 0.7544 0.3615 0.024 Uiso 1 1 calc R . .
C21 C 1.0793(3) 0.7161(2) 0.38778(19) 0.0162(10) Uani 1 1 d . . .
H21 H 1.1005 0.7413 0.3550 0.019 Uiso 1 1 calc R . .
C22 C 1.0256(3) 0.6182(2) 0.3644(2) 0.0211(11) Uani 1 1 d . . .
C23 C 1.1775(3) 0.7491(3) 0.4639(2) 0.0254(12) Uani 1 1 d . . .
H23A H 1.1799 0.7792 0.4970 0.031 Uiso 1 1 calc R . .
H23B H 1.2043 0.7670 0.4302 0.031 Uiso 1 1 calc R . .
C24 C 1.1619(3) 0.6237(3) 0.3590(2) 0.0244(11) Uani 1 1 d . . .
H24A H 1.1529 0.5871 0.3334 0.029 Uiso 1 1 calc R . .
H24B H 1.1860 0.6558 0.3347 0.029 Uiso 1 1 calc R . .
C25 C 1.2413(3) 0.6863(3) 0.5396(2) 0.0268(12) Uani 1 1 d . . .
C26 C 1.2552(3) 0.6523(3) 0.4415(2) 0.0240(11) Uani 1 1 d . . .
H26 H 1.2861 0.6784 0.4152 0.029 Uiso 1 1 calc R . .
C27 C 1.3021(3) 0.6088(3) 0.4819(2) 0.0294(12) Uani 1 1 d . . .
H27 H 1.3547 0.6094 0.4708 0.035 Uiso 1 1 calc R . .
C28 C 1.2199(3) 0.5467(2) 0.4288(2) 0.0203(11) Uani 1 1 d . . .
C29 C 1.3395(3) 0.6238(3) 0.5914(2) 0.0316(13) Uani 1 1 d . . .
H29A H 1.3389 0.6596 0.6189 0.038 Uiso 1 1 calc R . .
H29B H 1.3900 0.6190 0.5772 0.038 Uiso 1 1 calc R . .
C30 C 1.3055(3) 0.4909(3) 0.4968(2) 0.0301(13) Uani 1 1 d . . .
H30A H 1.2878 0.4550 0.4733 0.036 Uiso 1 1 calc R . .
H30B H 1.3588 0.4945 0.4909 0.036 Uiso 1 1 calc R . .
C31 C 1.2961(3) 0.5692(3) 0.6818(2) 0.0303(13) Uani 1 1 d . . .
C32 C 1.3403(3) 0.5054(2) 0.6055(2) 0.0234(11) Uani 1 1 d . . .
H32 H 1.3929 0.5038 0.5944 0.028 Uiso 1 1 calc R . .
C33 C 1.3247(3) 0.4647(2) 0.6603(2) 0.0262(12) Uani 1 1 d . . .
H33 H 1.3703 0.4463 0.6777 0.031 Uiso 1 1 calc R . .
C34 C 1.2599(3) 0.4229(3) 0.5771(2) 0.0270(12) Uani 1 1 d . . .
C35 C 1.2880(3) 0.4946(3) 0.7651(3) 0.0357(14) Uani 1 1 d . . .
H35A H 1.3364 0.4783 0.7775 0.043 Uiso 1 1 calc R . .
H35B H 1.2799 0.5339 0.7869 0.043 Uiso 1 1 calc R . .
C36 C 1.2656(3) 0.3568(3) 0.6686(2) 0.0254(12) Uani 1 1 d . . .
H36A H 1.2479 0.3253 0.6399 0.030 Uiso 1 1 calc R . .
H36B H 1.3145 0.3436 0.6831 0.030 Uiso 1 1 calc R . .
C37 C 1.1752(3) 0.4667(3) 0.8192(2) 0.0307(13) Uani 1 1 d . . .
C38 C 1.2420(3) 0.3836(3) 0.7749(2) 0.0288(12) Uani 1 1 d . . .
H38 H 1.2929 0.3702 0.7852 0.035 Uiso 1 1 calc R . .
C39 C 1.1844(3) 0.3564(3) 0.8191(2) 0.0258(12) Uani 1 1 d . . .
H39 H 1.2089 0.3338 0.8526 0.031 Uiso 1 1 calc R . .
C40 C 1.1623(3) 0.3152(3) 0.7236(2) 0.0267(12) Uani 1 1 d . . .
C41 C 1.0932(3) 0.4092(3) 0.8870(2) 0.0368(14) Uani 1 1 d . . .
H41A H 1.0873 0.4517 0.9031 0.044 Uiso 1 1 calc R . .
H41B H 1.1124 0.3826 0.9194 0.044 Uiso 1 1 calc R . .
C42 C 1.0950(3) 0.2643(3) 0.8054(3) 0.0344(14) Uani 1 1 d . . .
H42A H 1.1185 0.2478 0.8419 0.041 Uiso 1 1 calc R . .
H42B H 1.0924 0.2301 0.7762 0.041 Uiso 1 1 calc R . .
C43 C 0.9615(3) 0.4244(3) 0.8684(2) 0.0275(12) Uani 1 1 d . . .
C44 C 1.0020(3) 0.3208(3) 0.8722(2) 0.0272(12) Uani 1 1 d . . .
H44 H 1.0225 0.3013 0.9091 0.033 Uiso 1 1 calc R . .
C45 C 0.9191(3) 0.3202(3) 0.8717(2) 0.0284(12) Uani 1 1 d . . .
H45 H 0.8999 0.3007 0.9085 0.034 Uiso 1 1 calc R . .
C46 C 0.9600(3) 0.2621(2) 0.7896(2) 0.0247(12) Uani 1 1 d . . .
C47 C 0.8285(3) 0.4091(3) 0.8860(2) 0.0283(13) Uani 1 1 d . . .
H47A H 0.8354 0.4489 0.9073 0.034 Uiso 1 1 calc R . .
H47B H 0.8062 0.3792 0.9137 0.034 Uiso 1 1 calc R . .
C48 C 0.8235(3) 0.2715(2) 0.7998(2) 0.0221(11) Uani 1 1 d . . .
H48A H 0.7960 0.2578 0.8348 0.027 Uiso 1 1 calc R . .
H48B H 0.8231 0.2369 0.7710 0.027 Uiso 1 1 calc R . .
C49 C 0.5503(3) 0.3898(3) 0.3829(2) 0.0330(13) Uani 1 1 d . . .
C50 C 0.6044(3) 0.2913(3) 0.3629(2) 0.0296(13) Uani 1 1 d . . .
H50 H 0.6283 0.2682 0.3964 0.035 Uiso 1 1 calc R . .
C51 C 0.5195(3) 0.2850(3) 0.3646(2) 0.0285(12) Uani 1 1 d . . .
H51 H 0.5042 0.2544 0.3954 0.034 Uiso 1 1 calc R . .
C52 C 0.5626(3) 0.2475(3) 0.2729(2) 0.0265(12) Uani 1 1 d . . .
C53 C 0.4189(3) 0.3627(3) 0.3961(2) 0.0366(15) Uani 1 1 d . . .
H53A H 0.3989 0.3282 0.4198 0.044 Uiso 1 1 calc R . .
H53B H 0.4203 0.4002 0.4216 0.044 Uiso 1 1 calc R . .
C54 C 0.4286(3) 0.2413(3) 0.2873(3) 0.0339(13) Uani 1 1 d . . .
H54A H 0.4080 0.2173 0.3205 0.041 Uiso 1 1 calc R . .
H54B H 0.4332 0.2127 0.2531 0.041 Uiso 1 1 calc R . .
C55 C 0.3397(3) 0.4319(3) 0.3345(2) 0.0321(13) Uani 1 1 d . . .
C56 C 0.3333(3) 0.3243(3) 0.3136(2) 0.0320(13) Uani 1 1 d . . .
H56 H 0.3091 0.2947 0.3413 0.038 Uiso 1 1 calc R . .
C57 C 0.2767(3) 0.3592(3) 0.2756(2) 0.0298(12) Uani 1 1 d . . .
H57 H 0.2260 0.3461 0.2856 0.036 Uiso 1 1 calc R . .
C58 C 0.3532(3) 0.2992(3) 0.2152(2) 0.0301(13) Uani 1 1 d . . .
C59 C 0.2332(3) 0.4715(3) 0.2778(2) 0.0340(14) Uani 1 1 d . . .
H59A H 0.2439 0.5083 0.3028 0.041 Uiso 1 1 calc R . .
H59B H 0.1852 0.4548 0.2896 0.041 Uiso 1 1 calc R . .
C60 C 0.2451(3) 0.3453(3) 0.1650(2) 0.0330(13) Uani 1 1 d . . .
H60A H 0.1970 0.3289 0.1769 0.040 Uiso 1 1 calc R . .
H60B H 0.2636 0.3181 0.1332 0.040 Uiso 1 1 calc R . .
C61 C 0.2279(3) 0.5541(3) 0.1993(2) 0.0273(12) Uani 1 1 d . . .
C62 C 0.1905(3) 0.4537(3) 0.1708(2) 0.0300(13) Uani 1 1 d . . .
H62 H 0.1460 0.4341 0.1878 0.036 Uiso 1 1 calc R . .
C63 C 0.1697(3) 0.5007(3) 0.1223(2) 0.0313(13) Uani 1 1 d . . .
H63 H 0.1156 0.5031 0.1162 0.038 Uiso 1 1 calc R . .
C64 C 0.2375(3) 0.4184(3) 0.0806(2) 0.0344(13) Uani 1 1 d . . .
C65 C 0.1758(3) 0.6189(3) 0.1185(2) 0.0370(14) Uani 1 1 d . . .
H65A H 0.1227 0.6165 0.1098 0.044 Uiso 1 1 calc R . .
H65B H 0.1834 0.6515 0.1489 0.044 Uiso 1 1 calc R . .
C66 C 0.1861(3) 0.4962(3) 0.0096(2) 0.0342(13) Uani 1 1 d . . .
H66A H 0.2004 0.4632 -0.0185 0.041 Uiso 1 1 calc R . .
H66B H 0.1323 0.5001 0.0071 0.041 Uiso 1 1 calc R . .
C67 C 0.2645(3) 0.6817(2) 0.0631(2) 0.0257(12) Uani 1 1 d . . .
C68 C 0.1893(3) 0.6160(3) 0.0055(2) 0.0311(13) Uani 1 1 d . . .
H68 H 0.1352 0.6190 -0.0007 0.037 Uiso 1 1 calc R . .
C69 C 0.2310(3) 0.6598(3) -0.0363(2) 0.0271(12) Uani 1 1 d . . .
H69 H 0.1974 0.6888 -0.0582 0.033 Uiso 1 1 calc R . .
C70 C 0.2616(3) 0.5559(3) -0.0596(2) 0.0279(12) Uani 1 1 d . . .
C71 C 0.3198(3) 0.7505(3) -0.0120(2) 0.0313(13) Uani 1 1 d . . .
H71A H 0.2902 0.7713 -0.0434 0.038 Uiso 1 1 calc R . .
H71B H 0.3233 0.7792 0.0222 0.038 Uiso 1 1 calc R . .
C72 C 0.3127(3) 0.6377(3) -0.1254(2) 0.0323(13) Uani 1 1 d . . .
H72A H 0.3152 0.6037 -0.1548 0.039 Uiso 1 1 calc R . .
H72B H 0.2880 0.6734 -0.1449 0.039 Uiso 1 1 calc R . .
C73 C 0.4551(3) 0.7519(3) -0.0027(2) 0.0265(12) Uani 1 1 d . . .
C74 C 0.4062(3) 0.7205(3) -0.0947(2) 0.0307(13) Uani 1 1 d . . .
H74 H 0.3840 0.7503 -0.1238 0.037 Uiso 1 1 calc R . .
C75 C 0.4917(3) 0.7206(2) -0.0981(2) 0.0217(11) Uani 1 1 d . . .
H75 H 0.5099 0.7502 -0.1287 0.026 Uiso 1 1 calc R . .
C76 C 0.4443(3) 0.6212(3) -0.1235(2) 0.0296(13) Uani 1 1 d . . .
C77 C 0.5875(3) 0.7621(3) -0.0238(2) 0.0302(13) Uani 1 1 d . . .
H77A H 0.5850 0.7914 0.0099 0.036 Uiso 1 1 calc R . .
H77B H 0.6061 0.7852 -0.0583 0.036 Uiso 1 1 calc R . .
C78 C 0.5789(3) 0.6332(3) -0.1298(2) 0.0307(13) Uani 1 1 d . . .
H78A H 0.6010 0.6633 -0.1575 0.037 Uiso 1 1 calc R . .
H78B H 0.5730 0.5933 -0.1510 0.037 Uiso 1 1 calc R . .
C79 C 0.6741(3) 0.7073(3) 0.0450(2) 0.0273(12) Uani 1 1 d . . .
C80 C 0.6746(3) 0.6726(3) -0.0542(2) 0.0270(12) Uani 1 1 d . . .
H80 H 0.6971 0.6982 -0.0860 0.032 Uiso 1 1 calc R . .
C81 C 0.7332(3) 0.6358(3) -0.0171(2) 0.0293(13) Uani 1 1 d . . .
H81 H 0.7834 0.6422 -0.0328 0.035 Uiso 1 1 calc R . .
C82 C 0.6510(3) 0.5647(3) -0.0623(2) 0.0331(14) Uani 1 1 d . . .
C83 C 0.7873(3) 0.6590(3) 0.0868(3) 0.0368(14) Uani 1 1 d . . .
H83A H 0.8338 0.6674 0.0665 0.044 Uiso 1 1 calc R . .
H83B H 0.7806 0.6915 0.1173 0.044 Uiso 1 1 calc R . .
C84 C 0.7607(4) 0.5193(3) -0.0111(3) 0.0413(16) Uani 1 1 d . . .
H84A H 0.8079 0.5285 -0.0299 0.050 Uiso 1 1 calc R . .
H84B H 0.7400 0.4819 -0.0306 0.050 Uiso 1 1 calc R . .
C85 C 0.7902(3) 0.5920(3) 0.1764(3) 0.0347(14) Uani 1 1 d . . .
C86 C 0.8252(3) 0.5446(3) 0.0867(2) 0.0313(13) Uani 1 1 d . . .
H86 H 0.8686 0.5570 0.0630 0.038 Uiso 1 1 calc R . .
C87 C 0.8466(3) 0.5011(3) 0.1393(2) 0.0320(13) Uani 1 1 d . . .
H87 H 0.9008 0.4969 0.1436 0.038 Uiso 1 1 calc R . .
C88 C 0.7744(3) 0.4444(3) 0.0703(2) 0.0320(14) Uani 1 1 d . . .
C89 C 0.8281(3) 0.5135(3) 0.2508(2) 0.0311(13) Uani 1 1 d . . .
H89A H 0.8113 0.5469 0.2774 0.037 Uiso 1 1 calc R . .
H89B H 0.8811 0.5078 0.2578 0.037 Uiso 1 1 calc R . .
C90 C 0.8403(3) 0.3828(3) 0.1480(2) 0.0303(13) Uani 1 1 d . . .
H90A H 0.8937 0.3871 0.1542 0.036 Uiso 1 1 calc R . .
H90B H 0.8322 0.3499 0.1180 0.036 Uiso 1 1 calc R . .
C91 C 0.7376(3) 0.4579(3) 0.3107(2) 0.0323(13) Uani 1 1 d U . .
C92 C 0.8225(3) 0.3936(3) 0.2622(2) 0.0263(12) Uani 1 1 d . . .
H92 H 0.8754 0.3937 0.2736 0.032 Uiso 1 1 calc R . .
C93 C 0.7765(3) 0.3542(3) 0.3043(2) 0.0233(11) Uani 1 1 d . . .
H93 H 0.8080 0.3312 0.3335 0.028 Uiso 1 1 calc R . .
C94 C 0.7577(3) 0.3158(3) 0.2071(2) 0.0232(11) Uani 1 1 d . . .
C95 C 0.6856(3) 0.3859(3) 0.3858(2) 0.0353(14) Uani 1 1 d . . .
H95A H 0.7124 0.3575 0.4130 0.042 Uiso 1 1 calc R . .
H95B H 0.6765 0.4251 0.4073 0.042 Uiso 1 1 calc R . .
C96 C 0.6974(3) 0.2545(2) 0.2869(2) 0.0243(11) Uani 1 1 d . . .
H96A H 0.6962 0.2234 0.2546 0.029 Uiso 1 1 calc R . .
H96B H 0.7264 0.2367 0.3202 0.029 Uiso 1 1 calc R . .
N1 N 0.7783(2) 0.4190(2) 0.83569(19) 0.0285(10) Uani 1 1 d . . .
N2 N 0.7079(2) 0.4678(2) 0.76821(18) 0.0253(10) Uani 1 1 d . . .
N3 N 0.7851(2) 0.3248(2) 0.77287(18) 0.0251(10) Uani 1 1 d . . .
N4 N 0.7230(3) 0.3766(2) 0.70241(17) 0.0258(10) Uani 1 1 d . . .
N5 N 0.6835(2) 0.5380(2) 0.68470(18) 0.0272(10) Uani 1 1 d . . .
N6 N 0.7109(2) 0.6018(2) 0.6116(2) 0.0268(10) Uani 1 1 d . . .
N7 N 0.7071(2) 0.4487(2) 0.62087(18) 0.0231(9) Uani 1 1 d . . .
N8 N 0.7274(3) 0.5134(2) 0.54391(18) 0.0299(11) Uani 1 1 d . . .
N9 N 0.7705(3) 0.6637(2) 0.53570(19) 0.0308(11) Uani 1 1 d . . .
N10 N 0.8582(2) 0.7097(2) 0.48393(18) 0.0249(10) Uani 1 1 d . . .
N11 N 0.7740(2) 0.5794(2) 0.46370(19) 0.0275(10) Uani 1 1 d . . .
N12 N 0.8461(2) 0.6326(2) 0.40381(18) 0.0260(10) Uani 1 1 d . . .
N13 N 0.9799(2) 0.7383(2) 0.45084(19) 0.0243(10) Uani 1 1 d . . .
N14 N 1.1012(2) 0.73955(19) 0.44616(17) 0.0204(9) Uani 1 1 d . . .
N15 N 0.9700(2) 0.6583(2) 0.37229(18) 0.0233(10) Uani 1 1 d . . .
N16 N 1.0909(2) 0.6482(2) 0.37896(17) 0.0218(9) Uani 1 1 d . . .
N17 N 1.2129(2) 0.69013(19) 0.48262(18) 0.0230(9) Uani 1 1 d . . .
N18 N 1.2907(3) 0.6369(2) 0.54059(18) 0.0266(10) Uani 1 1 d . . .
N19 N 1.2112(3) 0.6059(2) 0.40714(18) 0.0276(10) Uani 1 1 d . . .
N20 N 1.2698(2) 0.5479(2) 0.47379(18) 0.0247(10) Uani 1 1 d . . .
N21 N 1.3185(2) 0.5672(2) 0.62381(18) 0.0264(10) Uani 1 1 d . . .
N22 N 1.2890(3) 0.5080(2) 0.70188(18) 0.0274(10) Uani 1 1 d . . .
N23 N 1.2927(3) 0.4786(2) 0.55942(19) 0.0305(11) Uani 1 1 d . . .
N24 N 1.2727(2) 0.4158(2) 0.63826(18) 0.0270(10) Uani 1 1 d . . .
N25 N 1.2323(2) 0.4501(2) 0.78153(19) 0.0274(10) Uani 1 1 d . . .
N26 N 1.1463(3) 0.4111(2) 0.8401(2) 0.0327(11) Uani 1 1 d . . .
N27 N 1.2169(2) 0.3585(2) 0.71781(19) 0.0272(10) Uani 1 1 d . . .
N28 N 1.1402(2) 0.3137(2) 0.78193(19) 0.0269(10) Uani 1 1 d . . .
N29 N 1.0214(2) 0.3858(2) 0.86853(19) 0.0282(10) Uani 1 1 d . . .
N30 N 0.8997(2) 0.3855(2) 0.86825(18) 0.0260(10) Uani 1 1 d . . .
N31 N 1.0200(2) 0.2844(2) 0.81924(19) 0.0282(10) Uani 1 1 d . . .
N32 N 0.8985(2) 0.2834(2) 0.81814(17) 0.0255(10) Uani 1 1 d . . .
N33 N 0.6157(3) 0.3575(2) 0.36845(18) 0.0287(10) Uani 1 1 d . . .
N34 N 0.4954(2) 0.3468(2) 0.3787(2) 0.0328(11) Uani 1 1 d . . .
N35 N 0.6228(2) 0.2647(2) 0.30675(18) 0.0261(10) Uani 1 1 d . . .
N36 N 0.5005(2) 0.2631(2) 0.30457(17) 0.0246(10) Uani 1 1 d . . .
N37 N 0.3712(3) 0.3741(2) 0.3465(2) 0.0332(11) Uani 1 1 d . . .
N38 N 0.2881(3) 0.4253(2) 0.28857(18) 0.0309(11) Uani 1 1 d . . .
N39 N 0.3781(2) 0.2910(2) 0.27117(18) 0.0264(10) Uani 1 1 d . . .
N40 N 0.2943(2) 0.3417(2) 0.21493(19) 0.0274(10) Uani 1 1 d . . .
N41 N 0.2290(3) 0.4907(2) 0.21512(19) 0.0327(11) Uani 1 1 d . . .
N42 N 0.1995(2) 0.5598(2) 0.14319(19) 0.0275(10) Uani 1 1 d . . .
N43 N 0.2349(2) 0.4079(2) 0.14110(17) 0.0258(10) Uani 1 1 d . . .
N44 N 0.2060(3) 0.4759(2) 0.06930(18) 0.0301(11) Uani 1 1 d . . .
N45 N 0.2123(3) 0.6377(2) 0.0652(2) 0.0333(11) Uani 1 1 d . . .
N46 N 0.2824(2) 0.6943(2) 0.00618(19) 0.0264(10) Uani 1 1 d . . .
N47 N 0.2174(3) 0.5536(2) -0.00989(19) 0.0287(10) Uani 1 1 d . . .
N48 N 0.2682(2) 0.6171(2) -0.07628(19) 0.0280(10) Uani 1 1 d . . .
N49 N 0.3919(2) 0.7393(2) -0.03401(19) 0.0298(11) Uani 1 1 d . . .
N50 N 0.5135(2) 0.7392(2) -0.0379(2) 0.0310(11) Uani 1 1 d . . .
N51 N 0.3864(3) 0.6561(2) -0.10942(18) 0.0286(10) Uani 1 1 d . . .
N52 N 0.5084(3) 0.6555(2) -0.11292(19) 0.0314(11) Uani 1 1 d . . .
N53 N 0.6396(3) 0.7116(2) -0.00834(19) 0.0293(11) Uani 1 1 d . . .
N54 N 0.7262(2) 0.6620(2) 0.04316(19) 0.0296(11) Uani 1 1 d . . .
N55 N 0.6291(2) 0.6242(2) -0.07813(19) 0.0305(11) Uani 1 1 d . . .
N56 N 0.7110(3) 0.5717(3) -0.02157(19) 0.0387(13) Uani 1 1 d . . .
N57 N 0.7910(3) 0.5979(2) 0.1155(2) 0.0357(12) Uani 1 1 d . . .
N58 N 0.8156(3) 0.5321(2) 0.1900(2) 0.0354(11) Uani 1 1 d . . .
N59 N 0.7741(3) 0.5054(2) 0.0523(2) 0.0334(11) Uani 1 1 d . . .
N60 N 0.8120(3) 0.4410(2) 0.12449(19) 0.0332(11) Uani 1 1 d . . .
N61 N 0.7898(3) 0.4553(2) 0.26548(19) 0.0295(10) Uani 1 1 d . . .
N62 N 0.7311(2) 0.3989(2) 0.33314(18) 0.0260(10) Uani 1 1 d U . .
N63 N 0.8082(2) 0.3625(2) 0.20390(17) 0.0257(10) Uani 1 1 d . . .
N64 N 0.7351(2) 0.3111(2) 0.26534(16) 0.0231(10) Uani 1 1 d . . .
O1 O 0.7794(2) 0.52778(19) 0.83309(17) 0.0329(9) Uani 1 1 d . . .
O2 O 0.7219(2) 0.63904(19) 0.70874(16) 0.0371(10) Uani 1 1 d . . .
O3 O 0.8535(2) 0.7286(2) 0.58517(16) 0.0354(9) Uani 1 1 d . . .
O4 O 1.0486(2) 0.77458(18) 0.53240(15) 0.0290(8) Uani 1 1 d . . .
O5 O 1.2239(2) 0.71713(18) 0.58256(15) 0.0291(9) Uani 1 1 d . . .
O6 O 1.2795(2) 0.61511(17) 0.70979(17) 0.0347(9) Uani 1 1 d . . .
O7 O 1.1570(2) 0.51928(19) 0.83295(17) 0.0336(9) Uani 1 1 d . . .
O8 O 0.9604(2) 0.48145(18) 0.86710(16) 0.0288(8) Uani 1 1 d . . .
O9 O 0.7962(2) 0.29322(17) 0.67598(14) 0.0267(8) Uani 1 1 d . . .
O10 O 0.7719(2) 0.41276(18) 0.53882(16) 0.0345(9) Uani 1 1 d . . .
O11 O 0.8453(2) 0.52493(17) 0.39643(15) 0.0270(8) Uani 1 1 d . . .
O12 O 1.0207(2) 0.56394(17) 0.34517(16) 0.0294(8) Uani 1 1 d . . .
O13 O 1.1859(2) 0.50040(19) 0.40910(16) 0.0317(9) Uani 1 1 d . . .
O14 O 1.2208(2) 0.3882(2) 0.54748(17) 0.0389(10) Uani 1 1 d . . .
O15 O 1.1375(2) 0.28343(19) 0.68269(16) 0.0315(9) Uani 1 1 d . . .
O16 O 0.9580(2) 0.22831(17) 0.74517(16) 0.0304(9) Uani 1 1 d . . .
O17 O 0.5465(2) 0.4436(2) 0.3961(2) 0.0477(11) Uani 1 1 d . . .
O18 O 0.3543(2) 0.4808(2) 0.36000(18) 0.0396(10) Uani 1 1 d . . .
O19 O 0.2495(2) 0.59769(19) 0.23119(17) 0.0407(10) Uani 1 1 d . . .
O20 O 0.2930(2) 0.7090(2) 0.10774(16) 0.0350(9) Uani 1 1 d . . .
O21 O 0.4584(2) 0.7697(3) 0.04857(18) 0.0520(13) Uani 1 1 d . . .
O22 O 0.6594(2) 0.7390(2) 0.09027(16) 0.0351(9) Uani 1 1 d . . .
O23 O 0.7689(3) 0.6307(2) 0.21159(19) 0.0507(12) Uani 1 1 d . . .
O24 O 0.7016(2) 0.5043(2) 0.32474(19) 0.0436(10) Uani 1 1 d . . .
O25 O 0.5625(2) 0.22428(19) 0.22345(15) 0.0313(9) Uani 1 1 d . . .
O26 O 0.3766(2) 0.2723(2) 0.17035(17) 0.0373(10) Uani 1 1 d . . .
O27 O 0.2670(2) 0.38396(19) 0.04376(16) 0.0374(10) Uani 1 1 d . . .
O28 O 0.2886(2) 0.51125(19) -0.08450(16) 0.0368(10) Uani 1 1 d . . .
O29 O 0.4434(2) 0.56909(19) -0.14759(17) 0.0376(10) Uani 1 1 d . . .
O30 O 0.6282(3) 0.5152(2) -0.07971(18) 0.0446(11) Uani 1 1 d . . .
O31 O 0.7455(2) 0.4001(2) 0.04610(17) 0.0409(10) Uani 1 1 d . . .
O32 O 0.7356(2) 0.28361(19) 0.16505(14) 0.0285(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C98 C97 C110 114.4(4) . . ?
C98 C97 C112 113.3(5) . . ?
C110 C97 C112 107.3(5) . . ?
C98 C97 C104 106.1(5) . . ?
C110 C97 C104 110.9(4) . . ?
C112 C97 C104 104.3(4) . . ?
N65 C98 C97 113.8(5) . . ?
N65 C99 C100 120.7(6) . . ?
C101 C100 C99 118.0(6) . . ?
C102 C101 C100 121.6(6) . . ?
C101 C102 C103 119.3(7) . . ?
N65 C103 C102 119.1(6) . . ?
N66 C104 C97 115.7(4) . . ?
N66 C105 C106 120.6(5) . . ?
C107 C106 C105 118.8(6) . . ?
C106 C107 C108 120.6(6) . . ?
C107 C108 C109 119.2(6) . . ?
N66 C109 C108 120.3(6) . . ?
O33 C110 C97 110.2(4) . . ?
O33 C111 O34 108.2(4) . . ?
O33 C111 C114 106.7(5) . . ?
O34 C111 C114 106.1(5) . . ?
O33 C111 C113 111.7(5) . . ?
O34 C111 C113 112.9(5) . . ?
C114 C111 C113 110.9(5) . . ?
O34 C112 C97 112.9(4) . . ?
C116 C115 C130 112.1(6) . . ?
C116 C115 C128 104.8(5) . . ?
C130 C115 C128 106.8(5) . . ?
C116 C115 C122 109.2(5) . . ?
C130 C115 C122 111.7(5) . . ?
C128 C115 C122 112.0(6) . . ?
C115 C116 N68 116.8(5) . . ?
N68 C117 C118 121.5(6) . . ?
C117 C118 C119 119.0(7) . . ?
C120 C119 C118 119.7(7) . . ?
C119 C120 C121 120.4(7) . . ?
C120 C121 N68 119.8(6) . . ?
N67 C122 C115 115.8(5) . . ?
N67 C123 C124 120.0(6) . . ?
C125 C124 C123 118.3(7) . . ?
C124 C125 C126 121.4(7) . . ?
C125 C126 C127 118.3(7) . . ?
N67 C127 C126 118.8(7) . . ?
O35 C128 C115 111.0(6) . . ?
O35 C129 O36 108.4(5) . . ?
O35 C129 C132 113.5(7) . . ?
O36 C129 C132 112.6(7) . . ?
O35 C129 C131 106.3(6) . . ?
O36 C129 C131 105.7(6) . . ?
C132 C129 C131 110.0(6) . . ?
O36 C130 C115 113.0(6) . . ?
C99 N65 C103 121.1(5) . . ?
C99 N65 C98 120.5(5) . . ?
C103 N65 C98 118.4(5) . . ?
C109 N66 C105 120.4(5) . . ?
C109 N66 C104 119.8(5) . . ?
C105 N66 C104 119.8(5) . . ?
C123 N67 C127 123.0(6) . . ?
C123 N67 C122 118.3(6) . . ?
C127 N67 C122 118.8(6) . . ?
C117 N68 C121 119.3(5) . . ?
C117 N68 C116 120.1(5) . . ?
C121 N68 C116 120.5(6) . . ?
C111 O33 C110 114.9(4) . . ?
C112 O34 C111 113.1(4) . . ?
C128 O35 C129 114.9(6) . . ?
C130 O36 C129 112.7(5) . . ?
O1 C1 N2 127.0(5) . . ?
O1 C1 N1 126.8(5) . . ?
N2 C1 N1 106.3(4) . . ?
N1 C2 N3 116.0(4) . . ?
N1 C2 C3 102.5(4) . . ?
N3 C2 C3 103.5(4) . . ?
N2 C3 N4 114.7(4) . . ?
N2 C3 C2 105.2(4) . . ?
N4 C3 C2 103.4(4) . . ?
O9 C4 N3 125.4(5) . . ?
O9 C4 N4 125.0(4) . . ?
N3 C4 N4 109.6(4) . . ?
N2 C5 N5 113.2(4) . . ?
N4 C6 N7 112.2(5) . . ?
O2 C7 N5 126.2(5) . . ?
O2 C7 N6 125.6(5) . . ?
N5 C7 N6 108.2(5) . . ?
N7 C8 N5 114.0(4) . . ?
N7 C8 C9 104.3(4) . . ?
N5 C8 C9 102.5(4) . . ?
N8 C9 N6 114.8(4) . . ?
N8 C9 C8 103.7(4) . . ?
N6 C9 C8 103.1(4) . . ?
O10 C10 N8 125.6(5) . . ?
O10 C10 N7 125.5(5) . . ?
N8 C10 N7 108.9(5) . . ?
N6 C11 N9 112.5(4) . . ?
N11 C12 N8 114.1(4) . . ?
O3 C13 N10 126.7(5) . . ?
O3 C13 N9 126.4(5) . . ?
N10 C13 N9 106.9(4) . . ?
N9 C14 N11 113.4(4) . . ?
N9 C14 C15 102.9(4) . . ?
N11 C14 C15 102.5(4) . . ?
N12 C15 N10 114.2(4) . . ?
N12 C15 C14 102.6(4) . . ?
N10 C15 C14 102.5(4) . . ?
O11 C16 N12 126.7(5) . . ?
O11 C16 N11 125.7(5) . . ?
N12 C16 N11 107.6(5) . . ?
N13 C17 N10 112.9(4) . . ?
N12 C18 N15 114.3(4) . . ?
O4 C19 N14 126.2(5) . . ?
O4 C19 N13 126.4(5) . . ?
N14 C19 N13 107.4(4) . . ?
N13 C20 N15 114.7(4) . . ?
N13 C20 C21 103.5(4) . . ?
N15 C20 C21 101.6(4) . . ?
N14 C21 N16 114.9(4) . . ?
N14 C21 C20 101.9(4) . . ?
N16 C21 C20 103.3(4) . . ?
O12 C22 N15 126.4(5) . . ?
O12 C22 N16 124.8(5) . . ?
N15 C22 N16 108.7(4) . . ?
N14 C23 N17 111.7(4) . . ?
N19 C24 N16 113.9(4) . . ?
O5 C25 N17 127.4(5) . . ?
O5 C25 N18 125.4(5) . . ?
N17 C25 N18 107.1(4) . . ?
N17 C26 N19 114.5(4) . . ?
N17 C26 C27 104.9(4) . . ?
N19 C26 C27 101.1(4) . . ?
N20 C27 N18 114.9(4) . . ?
N20 C27 C26 104.5(4) . . ?
N18 C27 C26 101.3(4) . . ?
O13 C28 N20 127.3(5) . . ?
O13 C28 N19 123.9(5) . . ?
N20 C28 N19 108.8(4) . . ?
N18 C29 N21 112.6(4) . . ?
N23 C30 N20 114.4(4) . . ?
O6 C31 N21 126.8(5) . . ?
O6 C31 N22 125.0(5) . . ?
N21 C31 N22 108.0(5) . . ?
N21 C32 N23 113.6(4) . . ?
N21 C32 C33 103.6(4) . . ?
N23 C32 C33 103.3(4) . . ?
N22 C33 N24 111.5(4) . . ?
N22 C33 C32 103.9(4) . . ?
N24 C33 C32 104.9(4) . . ?
O14 C34 N23 127.9(5) . . ?
O14 C34 N24 123.8(5) . . ?
N23 C34 N24 107.9(4) . . ?
N25 C35 N22 113.6(5) . . ?
N27 C36 N24 113.9(4) . . ?
O7 C37 N26 127.1(5) . . ?
O7 C37 N25 126.7(6) . . ?
N26 C37 N25 106.2(5) . . ?
N25 C38 N27 114.7(4) . . ?
N25 C38 C39 102.5(4) . . ?
N27 C38 C39 102.5(4) . . ?
N26 C39 N28 115.3(4) . . ?
N26 C39 C38 103.6(4) . . ?
N28 C39 C38 103.7(4) . . ?
O15 C40 N27 124.5(5) . . ?
O15 C40 N28 126.2(5) . . ?
N27 C40 N28 109.3(5) . . ?
N26 C41 N29 114.3(4) . . ?
N28 C42 N31 113.6(5) . . ?
O8 C43 N29 128.0(5) . . ?
O8 C43 N30 125.6(5) . . ?
N29 C43 N30 106.4(5) . . ?
N29 C44 N31 114.3(4) . . ?
N29 C44 C45 104.7(5) . . ?
N31 C44 C45 103.1(4) . . ?
N30 C45 N32 114.4(4) . . ?
N30 C45 C44 103.7(5) . . ?
N32 C45 C44 104.6(4) . . ?
O16 C46 N31 128.0(5) . . ?
O16 C46 N32 123.8(5) . . ?
N31 C46 N32 108.1(4) . . ?
N30 C47 N1 113.0(4) . . ?
N32 C48 N3 115.1(4) . . ?
O17 C49 N34 128.7(6) . . ?
O17 C49 N33 125.4(5) . . ?
N34 C49 N33 105.9(5) . . ?
N35 C50 N33 115.7(4) . . ?
N35 C50 C51 103.7(4) . . ?
N33 C50 C51 102.9(5) . . ?
N34 C51 N36 115.5(4) . . ?
N34 C51 C50 103.6(5) . . ?
N36 C51 C50 103.0(4) . . ?
O25 C52 N35 127.0(5) . . ?
O25 C52 N36 125.3(5) . . ?
N35 C52 N36 107.6(5) . . ?
N37 C53 N34 113.3(4) . . ?
N36 C54 N39 113.6(5) . . ?
O18 C55 N37 125.9(5) . . ?
O18 C55 N38 125.1(6) . . ?
N37 C55 N38 109.0(5) . . ?
N39 C56 N37 115.0(5) . . ?
N39 C56 C57 104.9(4) . . ?
N37 C56 C57 103.5(5) . . ?
N40 C57 N38 113.9(4) . . ?
N40 C57 C56 103.9(4) . . ?
N38 C57 C56 105.7(5) . . ?
O26 C58 N39 125.7(5) . . ?
O26 C58 N40 124.7(5) . . ?
N39 C58 N40 109.6(5) . . ?
N38 C59 N41 112.5(4) . . ?
N40 C60 N43 114.5(5) . . ?
O19 C61 N42 125.5(5) . . ?
O19 C61 N41 125.5(5) . . ?
N42 C61 N41 109.0(4) . . ?
N43 C62 N41 115.0(4) . . ?
N43 C62 C63 104.7(4) . . ?
N41 C62 C63 104.0(5) . . ?
N42 C63 N44 114.0(5) . . ?
N42 C63 C62 104.9(4) . . ?
N44 C63 C62 103.2(4) . . ?
O27 C64 N43 125.7(6) . . ?
O27 C64 N44 126.3(5) . . ?
N43 C64 N44 107.9(5) . . ?
N45 C65 N42 115.1(5) . . ?
N47 C66 N44 116.5(5) . . ?
O20 C67 N45 125.4(5) . . ?
O20 C67 N46 123.7(5) . . ?
N45 C67 N46 110.9(4) . . ?
N45 C68 N47 113.8(4) . . ?
N45 C68 C69 103.1(4) . . ?
N47 C68 C69 103.5(4) . . ?
N48 C69 N46 113.8(4) . . ?
N48 C69 C68 103.5(4) . . ?
N46 C69 C68 102.6(4) . . ?
O28 C70 N48 126.0(5) . . ?
O28 C70 N47 125.9(5) . . ?
N48 C70 N47 108.0(4) . . ?
N49 C71 N46 113.3(5) . . ?
N51 C72 N48 115.2(4) . . ?
O21 C73 N50 125.8(5) . . ?
O21 C73 N49 125.4(5) . . ?
N50 C73 N49 108.8(4) . . ?
N49 C74 N51 115.3(4) . . ?
N49 C74 C75 103.9(4) . . ?
N51 C74 C75 103.5(4) . . ?
N50 C75 N52 114.5(4) . . ?
N50 C75 C74 102.3(4) . . ?
N52 C75 C74 102.7(4) . . ?
O29 C76 N51 127.0(6) . . ?
O29 C76 N52 123.6(5) . . ?
N51 C76 N52 109.0(5) . . ?
N50 C77 N53 113.1(5) . . ?
N52 C78 N55 112.5(4) . . ?
O22 C79 N53 125.4(5) . . ?
O22 C79 N54 124.8(5) . . ?
N53 C79 N54 109.8(5) . . ?
N55 C80 N53 114.7(4) . . ?
N55 C80 C81 102.9(4) . . ?
N53 C80 C81 102.4(4) . . ?
N56 C81 N54 113.6(4) . . ?
N56 C81 C80 104.8(5) . . ?
N54 C81 C80 103.2(4) . . ?
O30 C82 N55 129.3(6) . . ?
O30 C82 N56 124.1(5) . . ?
N55 C82 N56 106.6(5) . . ?
N57 C83 N54 111.2(5) . . ?
N56 C84 N59 113.9(4) . . ?
O23 C85 N57 126.5(6) . . ?
O23 C85 N58 126.4(6) . . ?
N57 C85 N58 107.0(5) . . ?
N57 C86 N59 114.2(5) . . ?
N57 C86 C87 103.6(4) . . ?
N59 C86 C87 102.0(5) . . ?
N58 C87 N60 114.2(4) . . ?
N58 C87 C86 103.2(5) . . ?
N60 C87 C86 104.6(4) . . ?
O31 C88 N59 128.0(5) . . ?
O31 C88 N60 123.9(5) . . ?
N59 C88 N60 108.0(5) . . ?
N58 C89 N61 112.4(4) . . ?
N60 C90 N63 115.2(4) . . ?
O24 C91 N62 126.9(5) . . ?
O24 C91 N61 125.9(6) . . ?
N62 C91 N61 107.0(5) . . ?
N61 C92 N63 112.7(4) . . ?
N61 C92 C93 104.0(4) . . ?
N63 C92 C93 101.9(4) . . ?
N62 C93 N64 113.2(4) . . ?
N62 C93 C92 103.8(4) . . ?
N64 C93 C92 105.1(4) . . ?
O32 C94 N63 125.7(5) . . ?
O32 C94 N64 125.9(5) . . ?
N63 C94 N64 108.5(4) . . ?
N33 C95 N62 111.3(4) . . ?
N35 C96 N64 114.7(4) . . ?
C1 N1 C2 113.9(4) . . ?
C1 N1 C47 123.7(5) . . ?
C2 N1 C47 122.1(5) . . ?
C1 N2 C5 120.0(4) . . ?
C1 N2 C3 112.0(4) . . ?
C5 N2 C3 126.1(4) . . ?
C4 N3 C48 122.1(4) . . ?
C4 N3 C2 112.2(4) . . ?
C48 N3 C2 123.2(4) . . ?
C4 N4 C6 123.0(4) . . ?
C4 N4 C3 110.6(4) . . ?
C6 N4 C3 123.7(4) . . ?
C7 N5 C8 113.4(4) . . ?
C7 N5 C5 122.8(4) . . ?
C8 N5 C5 122.0(4) . . ?
C7 N6 C11 122.1(5) . . ?
C7 N6 C9 112.1(4) . . ?
C11 N6 C9 120.2(4) . . ?
C10 N7 C8 110.0(4) . . ?
C10 N7 C6 120.3(5) . . ?
C8 N7 C6 121.2(4) . . ?
C10 N8 C9 111.9(4) . . ?
C10 N8 C12 120.5(4) . . ?
C9 N8 C12 118.9(5) . . ?
C13 N9 C14 113.6(4) . . ?
C13 N9 C11 120.9(4) . . ?
C14 N9 C11 121.3(4) . . ?
C13 N10 C15 113.0(4) . . ?
C13 N10 C17 120.8(4) . . ?
C15 N10 C17 121.3(4) . . ?
C16 N11 C14 112.5(4) . . ?
C16 N11 C12 120.5(5) . . ?
C14 N11 C12 123.3(4) . . ?
C16 N12 C15 113.8(4) . . ?
C16 N12 C18 122.5(4) . . ?
C15 N12 C18 123.4(4) . . ?
C19 N13 C17 121.5(4) . . ?
C19 N13 C20 112.2(4) . . ?
C17 N13 C20 121.9(4) . . ?
C19 N14 C21 114.1(4) . . ?
C19 N14 C23 123.1(4) . . ?
C21 N14 C23 122.9(4) . . ?
C22 N15 C18 123.3(4) . . ?
C22 N15 C20 114.1(4) . . ?
C18 N15 C20 121.6(4) . . ?
C22 N16 C24 121.3(4) . . ?
C22 N16 C21 111.2(4) . . ?
C24 N16 C21 121.2(4) . . ?
C25 N17 C26 111.2(4) . . ?
C25 N17 C23 118.2(4) . . ?
C26 N17 C23 121.9(4) . . ?
C25 N18 C29 123.0(4) . . ?
C25 N18 C27 113.5(4) . . ?
C29 N18 C27 122.0(4) . . ?
C28 N19 C24 125.3(5) . . ?
C28 N19 C26 112.1(4) . . ?
C24 N19 C26 122.4(5) . . ?
C28 N20 C27 112.3(4) . . ?
C28 N20 C30 122.4(4) . . ?
C27 N20 C30 121.9(4) . . ?
C31 N21 C32 112.7(4) . . ?
C31 N21 C29 121.9(5) . . ?
C32 N21 C29 122.8(4) . . ?
C31 N22 C35 120.4(4) . . ?
C31 N22 C33 110.0(4) . . ?
C35 N22 C33 120.6(5) . . ?
C34 N23 C30 120.5(4) . . ?
C34 N23 C32 112.8(4) . . ?
C30 N23 C32 120.8(5) . . ?
C34 N24 C36 123.0(4) . . ?
C34 N24 C33 110.2(4) . . ?
C36 N24 C33 121.3(4) . . ?
C37 N25 C38 114.0(5) . . ?
C37 N25 C35 121.4(5) . . ?
C38 N25 C35 122.4(5) . . ?
C37 N26 C41 122.3(5) . . ?
C37 N26 C39 113.5(4) . . ?
C41 N26 C39 123.2(5) . . ?
C40 N27 C36 121.2(4) . . ?
C40 N27 C38 112.7(4) . . ?
C36 N27 C38 119.9(4) . . ?
C40 N28 C42 122.7(5) . . ?
C40 N28 C39 111.1(4) . . ?
C42 N28 C39 123.9(4) . . ?
C43 N29 C44 112.8(5) . . ?
C43 N29 C41 120.4(5) . . ?
C44 N29 C41 122.5(5) . . ?
C43 N30 C45 112.3(4) . . ?
C43 N30 C47 120.9(5) . . ?
C45 N30 C47 122.7(5) . . ?
C46 N31 C44 113.3(4) . . ?
C46 N31 C42 122.6(5) . . ?
C44 N31 C42 123.2(5) . . ?
C46 N32 C48 125.6(4) . . ?
C46 N32 C45 110.9(4) . . ?
C48 N32 C45 123.5(4) . . ?
C49 N33 C50 112.4(5) . . ?
C49 N33 C95 118.0(5) . . ?
C50 N33 C95 123.8(5) . . ?
C49 N34 C51 114.4(5) . . ?
C49 N34 C53 121.0(5) . . ?
C51 N34 C53 124.1(5) . . ?
C52 N35 C50 113.4(4) . . ?
C52 N35 C96 122.2(4) . . ?
C50 N35 C96 124.4(4) . . ?
C52 N36 C54 122.0(4) . . ?
C52 N36 C51 111.5(4) . . ?
C54 N36 C51 123.6(4) . . ?
C55 N37 C53 123.4(5) . . ?
C55 N37 C56 111.2(4) . . ?
C53 N37 C56 123.2(5) . . ?
C55 N38 C59 121.3(5) . . ?
C55 N38 C57 109.8(5) . . ?
C59 N38 C57 122.8(5) . . ?
C58 N39 C54 122.3(4) . . ?
C58 N39 C56 111.4(4) . . ?
C54 N39 C56 123.9(4) . . ?
C58 N40 C60 120.5(4) . . ?
C58 N40 C57 110.1(4) . . ?
C60 N40 C57 125.2(4) . . ?
C61 N41 C62 110.6(5) . . ?
C61 N41 C59 121.0(4) . . ?
C62 N41 C59 121.6(5) . . ?
C61 N42 C65 122.7(4) . . ?
C61 N42 C63 110.9(4) . . ?
C65 N42 C63 122.0(4) . . ?
C64 N43 C62 111.9(5) . . ?
C64 N43 C60 120.6(4) . . ?
C62 N43 C60 121.7(4) . . ?
C64 N44 C66 122.3(5) . . ?
C64 N44 C63 111.4(4) . . ?
C66 N44 C63 122.1(5) . . ?
C67 N45 C65 124.5(5) . . ?
C67 N45 C68 112.4(5) . . ?
C65 N45 C68 122.7(5) . . ?
C67 N46 C71 123.8(4) . . ?
C67 N46 C69 109.9(4) . . ?
C71 N46 C69 121.1(4) . . ?
C70 N47 C66 121.1(5) . . ?
C70 N47 C68 111.4(4) . . ?
C66 N47 C68 124.6(5) . . ?
C70 N48 C72 123.6(5) . . ?
C70 N48 C69 112.8(4) . . ?
C72 N48 C69 123.4(5) . . ?
C73 N49 C71 124.1(4) . . ?
C73 N49 C74 112.1(4) . . ?
C71 N49 C74 123.4(4) . . ?
C73 N50 C75 112.8(4) . . ?
C73 N50 C77 122.2(4) . . ?
C75 N50 C77 121.8(4) . . ?
C76 N51 C72 121.7(5) . . ?
C76 N51 C74 112.9(5) . . ?
C72 N51 C74 122.6(5) . . ?
C76 N52 C78 122.1(5) . . ?
C76 N52 C75 111.3(4) . . ?
C78 N52 C75 124.7(5) . . ?
C79 N53 C77 123.3(4) . . ?
C79 N53 C80 112.2(4) . . ?
C77 N53 C80 122.3(4) . . ?
C79 N54 C83 122.1(5) . . ?
C79 N54 C81 111.8(4) . . ?
C83 N54 C81 121.3(5) . . ?
C82 N55 C80 114.1(5) . . ?
C82 N55 C78 119.8(5) . . ?
C80 N55 C78 123.2(5) . . ?
C82 N56 C81 111.1(5) . . ?
C82 N56 C84 119.4(5) . . ?
C81 N56 C84 123.4(5) . . ?
C85 N57 C86 112.5(5) . . ?
C85 N57 C83 121.3(5) . . ?
C86 N57 C83 121.5(5) . . ?
C85 N58 C89 120.7(5) . . ?
C85 N58 C87 112.6(5) . . ?
C89 N58 C87 124.3(5) . . ?
C88 N59 C86 113.0(4) . . ?
C88 N59 C84 118.7(5) . . ?
C86 N59 C84 119.3(5) . . ?
C88 N60 C90 122.3(5) . . ?
C88 N60 C87 110.9(5) . . ?
C90 N60 C87 121.5(5) . . ?
C91 N61 C92 110.9(5) . . ?
C91 N61 C89 117.3(5) . . ?
C92 N61 C89 124.4(5) . . ?
C91 N62 C93 113.5(4) . . ?
C91 N62 C95 121.4(5) . . ?
C93 N62 C95 124.9(5) . . ?
C94 N63 C90 123.1(4) . . ?
C94 N63 C92 113.0(4) . . ?
C90 N63 C92 123.8(5) . . ?
C94 N64 C93 111.0(4) . . ?
C94 N64 C96 121.1(4) . . ?
C93 N64 C96 123.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C97 C98 1.520(8) . ?
C97 C110 1.522(8) . ?
C97 C112 1.530(8) . ?
C97 C104 1.539(7) . ?
C98 N65 1.481(7) . ?
C99 N65 1.357(8) . ?
C99 C100 1.385(9) . ?
C100 C101 1.375(10) . ?
C101 C102 1.363(10) . ?
C102 C103 1.395(9) . ?
C103 N65 1.360(8) . ?
C104 N66 1.494(7) . ?
C105 N66 1.350(7) . ?
C105 C106 1.402(9) . ?
C106 C107 1.348(9) . ?
C107 C108 1.382(9) . ?
C108 C109 1.383(8) . ?
C109 N66 1.347(7) . ?
C110 O33 1.442(6) . ?
C111 O33 1.413(7) . ?
C111 O34 1.452(7) . ?
C111 C114 1.514(8) . ?
C111 C113 1.516(8) . ?
C112 O34 1.422(7) . ?
C115 C116 1.474(10) . ?
C115 C130 1.558(10) . ?
C115 C128 1.561(8) . ?
C115 C122 1.579(9) . ?
C116 N68 1.539(8) . ?
C117 N68 1.329(8) . ?
C117 C118 1.349(10) . ?
C118 C119 1.371(11) . ?
C119 C120 1.343(11) . ?
C120 C121 1.349(10) . ?
C121 N68 1.370(9) . ?
C122 N67 1.480(9) . ?
C123 N67 1.306(9) . ?
C123 C124 1.424(10) . ?
C124 C125 1.349(10) . ?
C125 C126 1.368(10) . ?
C126 C127 1.428(12) . ?
C127 N67 1.338(10) . ?
C128 O35 1.394(9) . ?
C129 O35 1.430(9) . ?
C129 O36 1.447(8) . ?
C129 C132 1.456(11) . ?
C129 C131 1.526(10) . ?
C130 O36 1.396(9) . ?
C1 O1 1.202(6) . ?
C1 N2 1.383(7) . ?
C1 N1 1.389(7) . ?
C2 N1 1.431(7) . ?
C2 N3 1.463(6) . ?
C2 C3 1.530(7) . ?
C3 N2 1.439(7) . ?
C3 N4 1.476(6) . ?
C4 O9 1.221(6) . ?
C4 N3 1.342(6) . ?
C4 N4 1.370(7) . ?
C5 N2 1.433(7) . ?
C5 N5 1.475(6) . ?
C6 N4 1.428(7) . ?
C6 N7 1.461(7) . ?
C7 O2 1.254(7) . ?
C7 N5 1.350(7) . ?
C7 N6 1.350(7) . ?
C8 N7 1.441(7) . ?
C8 N5 1.446(7) . ?
C8 C9 1.542(7) . ?
C9 N8 1.435(7) . ?
C9 N6 1.459(7) . ?
C10 O10 1.220(7) . ?
C10 N8 1.359(8) . ?
C10 N7 1.391(7) . ?
C11 N6 1.448(7) . ?
C11 N9 1.461(7) . ?
C12 N11 1.451(7) . ?
C12 N8 1.455(7) . ?
C13 O3 1.206(6) . ?
C13 N10 1.367(7) . ?
C13 N9 1.385(7) . ?
C14 N9 1.442(7) . ?
C14 N11 1.445(7) . ?
C14 C15 1.564(7) . ?
C15 N12 1.438(7) . ?
C15 N10 1.464(7) . ?
C16 O11 1.221(6) . ?
C16 N12 1.352(7) . ?
C16 N11 1.376(7) . ?
C17 N13 1.423(7) . ?
C17 N10 1.477(7) . ?
C18 N12 1.443(7) . ?
C18 N15 1.449(7) . ?
C19 O4 1.216(6) . ?
C19 N14 1.349(7) . ?
C19 N13 1.386(7) . ?
C20 N13 1.434(6) . ?
C20 N15 1.477(7) . ?
C20 C21 1.563(7) . ?
C21 N14 1.446(6) . ?
C21 N16 1.476(6) . ?
C22 O12 1.237(6) . ?
C22 N15 1.336(7) . ?
C22 N16 1.380(7) . ?
C23 N14 1.448(7) . ?
C23 N17 1.469(7) . ?
C24 N19 1.438(6) . ?
C24 N16 1.465(6) . ?
C25 O5 1.208(6) . ?
C25 N17 1.368(7) . ?
C25 N18 1.383(7) . ?
C26 N17 1.450(7) . ?
C26 N19 1.477(7) . ?
C26 C27 1.539(8) . ?
C27 N20 1.435(7) . ?
C27 N18 1.459(7) . ?
C28 O13 1.239(6) . ?
C28 N20 1.343(7) . ?
C28 N19 1.361(7) . ?
C29 N18 1.457(7) . ?
C29 N21 1.460(7) . ?
C30 N23 1.446(7) . ?
C30 N20 1.465(7) . ?
C31 O6 1.203(7) . ?
C31 N21 1.365(7) . ?
C31 N22 1.385(8) . ?
C32 N21 1.437(7) . ?
C32 N23 1.450(7) . ?
C32 C33 1.530(7) . ?
C33 N22 1.466(7) . ?
C33 N24 1.485(7) . ?
C34 O14 1.215(7) . ?
C34 N23 1.387(8) . ?
C34 N24 1.390(6) . ?
C35 N25 1.438(7) . ?
C35 N22 1.441(7) . ?
C36 N27 1.422(7) . ?
C36 N24 1.435(7) . ?
C37 O7 1.210(7) . ?
C37 N26 1.379(8) . ?
C37 N25 1.390(7) . ?
C38 N25 1.437(7) . ?
C38 N27 1.450(7) . ?
C38 C39 1.561(8) . ?
C39 N26 1.437(7) . ?
C39 N28 1.463(7) . ?
C40 O15 1.218(6) . ?
C40 N27 1.361(7) . ?
C40 N28 1.370(7) . ?
C41 N26 1.436(7) . ?
C41 N29 1.449(7) . ?
C42 N28 1.439(7) . ?
C42 N31 1.463(7) . ?
C43 O8 1.217(7) . ?
C43 N29 1.362(7) . ?
C43 N30 1.393(7) . ?
C44 N29 1.432(8) . ?
C44 N31 1.456(7) . ?
C44 C45 1.504(8) . ?
C45 N30 1.436(8) . ?
C45 N32 1.473(7) . ?
C46 O16 1.227(6) . ?
C46 N31 1.351(7) . ?
C46 N32 1.371(7) . ?
C47 N30 1.448(7) . ?
C47 N1 1.450(7) . ?
C48 N32 1.438(7) . ?
C48 N3 1.455(7) . ?
C49 O17 1.187(7) . ?
C49 N34 1.356(8) . ?
C49 N33 1.412(8) . ?
C50 N35 1.420(7) . ?
C50 N33 1.432(8) . ?
C50 C51 1.547(8) . ?
C51 N34 1.424(8) . ?
C51 N36 1.457(6) . ?
C52 O25 1.211(6) . ?
C52 N35 1.369(7) . ?
C52 N36 1.379(7) . ?
C53 N37 1.417(7) . ?
C53 N34 1.486(7) . ?
C54 N36 1.432(7) . ?
C54 N39 1.443(7) . ?
C55 O18 1.216(7) . ?
C55 N37 1.382(8) . ?
C55 N38 1.384(7) . ?
C56 N39 1.444(7) . ?
C56 N37 1.458(8) . ?
C56 C57 1.518(8) . ?
C57 N40 1.447(7) . ?
C57 N38 1.452(8) . ?
C58 O26 1.236(7) . ?
C58 N39 1.335(7) . ?
C58 N40 1.401(7) . ?
C59 N38 1.418(8) . ?
C59 N41 1.460(7) . ?
C60 N40 1.419(7) . ?
C60 N43 1.448(7) . ?
C61 O19 1.231(7) . ?
C61 N42 1.353(7) . ?
C61 N41 1.396(8) . ?
C62 N43 1.434(7) . ?
C62 N41 1.439(7) . ?
C62 C63 1.520(8) . ?
C63 N42 1.444(8) . ?
C63 N44 1.461(7) . ?
C64 O27 1.232(7) . ?
C64 N43 1.371(7) . ?
C64 N44 1.374(8) . ?
C65 N45 1.429(7) . ?
C65 N42 1.439(8) . ?
C66 N47 1.420(7) . ?
C66 N44 1.443(7) . ?
C67 O20 1.259(6) . ?
C67 N45 1.333(7) . ?
C67 N46 1.344(7) . ?
C68 N45 1.466(7) . ?
C68 N47 1.467(7) . ?
C68 C69 1.530(8) . ?
C69 N48 1.448(7) . ?
C69 N46 1.511(6) . ?
C70 O28 1.211(7) . ?
C70 N48 1.363(7) . ?
C70 N47 1.380(7) . ?
C71 N49 1.425(7) . ?
C71 N46 1.439(7) . ?
C72 N51 1.433(7) . ?
C72 N48 1.441(7) . ?
C73 O21 1.208(6) . ?
C73 N50 1.357(7) . ?
C73 N49 1.360(7) . ?
C74 N49 1.442(7) . ?
C74 N51 1.454(7) . ?
C74 C75 1.555(8) . ?
C75 N50 1.451(7) . ?
C75 N52 1.459(7) . ?
C76 O29 1.233(7) . ?
C76 N51 1.330(7) . ?
C76 N52 1.392(8) . ?
C77 N50 1.459(7) . ?
C77 N53 1.468(7) . ?
C78 N52 1.420(7) . ?
C78 N55 1.471(7) . ?
C79 O22 1.248(7) . ?
C79 N53 1.341(7) . ?
C79 N54 1.351(7) . ?
C80 N55 1.421(7) . ?
C80 N53 1.472(7) . ?
C80 C81 1.550(7) . ?
C81 N56 1.427(8) . ?
C81 N54 1.465(7) . ?
C82 O30 1.196(7) . ?
C82 N55 1.373(8) . ?
C82 N56 1.415(8) . ?
C83 N57 1.454(8) . ?
C83 N54 1.465(7) . ?
C84 N56 1.452(8) . ?
C84 N59 1.463(7) . ?
C85 O23 1.207(7) . ?
C85 N57 1.366(8) . ?
C85 N58 1.390(8) . ?
C86 N57 1.451(7) . ?
C86 N59 1.458(8) . ?
C86 C87 1.542(8) . ?
C87 N58 1.434(7) . ?
C87 N60 1.462(8) . ?
C88 O31 1.204(7) . ?
C88 N59 1.361(8) . ?
C88 N60 1.382(7) . ?
C89 N58 1.430(7) . ?
C89 N61 1.461(7) . ?
C90 N60 1.438(7) . ?
C90 N63 1.451(6) . ?
C91 O24 1.229(7) . ?
C91 N62 1.360(8) . ?
C91 N61 1.397(7) . ?
C92 N61 1.444(7) . ?
C92 N63 1.480(6) . ?
C92 C93 1.519(8) . ?
C93 N62 1.420(7) . ?
C93 N64 1.465(7) . ?
C94 O32 1.227(6) . ?
C94 N63 1.356(7) . ?
C94 N64 1.373(6) . ?
C95 N33 1.453(7) . ?
C95 N62 1.474(7) . ?
C96 N35 1.447(7) . ?
C96 N64 1.472(7) . ?
