#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051732.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_7051732
loop_
_publ_author_name
'Yan, Ying'
'Xue, Sai-Feng'
'Cong, Hang'
'Zhang, Jian-Xing'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Tao, Zhu'
_publ_section_title
;
 Exclusion complexes of the HCl salts of benzidine and
 bis(4-aminophenyl) methane with two methyl-substituted cucurbiturils
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2136
_journal_paper_doi               10.1039/b908490h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C104 H118 Cl4 N52 O25'
_chemical_formula_weight         2638.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.9121(19)
_cell_length_b                   17.6841(14)
_cell_length_c                   16.8216(13)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.86
_cell_volume                     7016.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.090
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     nono
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.3773
_reflns_number_gt                6528
_reflns_number_total             12318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908490h.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.25880(6) 0.32954(9) 0.39618(9) 0.1277(5) Uani 1 1 d . . .
Cl2 Cl 0.68068(11) 0.30131(18) 0.7612(2) 0.1908(10) Uani 0.50 1 d P . .
Cl3 Cl 0.78946(13) 0.2104(2) 1.20868(19) 0.1561(14) Uani 0.50 1 d P . .
O1W O 0.0488(3) 0.3831(5) 0.8236(4) 0.181(3) Uani 0.50 1 d P . .
C21 C -0.10872(13) 0.13097(18) 0.32236(17) 0.0515(9) Uani 1 1 d . . .
C22 C -0.18957(12) 0.07938(17) 0.36635(17) 0.0475(8) Uani 1 1 d . . .
H22 H -0.2276 0.0803 0.3327 0.057 Uiso 1 1 calc R . .
C23 C -0.17448(12) 0.15669(18) 0.40677(18) 0.0502(9) Uani 1 1 d . . .
H23 H -0.2052 0.1940 0.3911 0.060 Uiso 1 1 calc R . .
C24 C -0.17581(12) 0.06247(19) 0.50598(18) 0.0508(9) Uani 1 1 d . . .
C25 C -0.09866(13) 0.25566(17) 0.39206(18) 0.0523(9) Uani 1 1 d . . .
H25A H -0.0789 0.2681 0.3472 0.063 Uiso 1 1 calc R . .
H25B H -0.1294 0.2924 0.3918 0.063 Uiso 1 1 calc R . .
C26 C -0.15937(12) 0.19394(19) 0.5566(2) 0.0556(9) Uani 1 1 d . . .
H26A H -0.1832 0.2381 0.5397 0.067 Uiso 1 1 calc R . .
H26B H -0.1723 0.1723 0.6040 0.067 Uiso 1 1 calc R . .
C27 C -0.00314(12) 0.25736(16) 0.46792(17) 0.0454(8) Uani 1 1 d . . .
C28 C -0.07539(12) 0.28147(17) 0.54406(18) 0.0508(8) Uani 1 1 d . . .
C29 C -0.01463(12) 0.28792(17) 0.60155(18) 0.0527(9) Uani 1 1 d . . .
C30 C -0.06856(12) 0.19019(17) 0.64801(17) 0.0454(8) Uani 1 1 d . . .
C31 C 0.08543(12) 0.27676(18) 0.56285(19) 0.0511(9) Uani 1 1 d . . .
H31A H 0.0948 0.3172 0.6027 0.061 Uiso 1 1 calc R . .
H31B H 0.0996 0.2918 0.5137 0.061 Uiso 1 1 calc R . .
C32 C 0.02571(13) 0.20762(18) 0.72591(17) 0.0511(9) Uani 1 1 d . . .
H32A H 0.0087 0.1839 0.7688 0.061 Uiso 1 1 calc R . .
H32B H 0.0445 0.2542 0.7477 0.061 Uiso 1 1 calc R . .
C33 C 0.13966(12) 0.15902(18) 0.54988(18) 0.0494(9) Uani 1 1 d . . .
C34 C 0.11949(12) 0.18493(19) 0.67709(17) 0.0516(9) Uani 1 1 d . . .
H34 H 0.1367 0.2262 0.7128 0.062 Uiso 1 1 calc R . .
C35 C 0.15894(13) 0.11425(17) 0.68438(18) 0.0515(9) Uani 1 1 d . . .
H35 H 0.1961 0.1242 0.7184 0.062 Uiso 1 1 calc R . .
C36 C 0.07447(14) 0.08664(19) 0.73288(18) 0.0543(9) Uani 1 1 d . . .
C37 C 0.14764(14) -0.01311(19) 0.74606(17) 0.0556(9) Uani 1 1 d . . .
H37A H 0.1262 -0.0311 0.7873 0.067 Uiso 1 1 calc R . .
H37B H 0.1873 -0.0073 0.7718 0.067 Uiso 1 1 calc R . .
C38 C -0.11179(14) 0.35303(19) 0.5414(2) 0.0664(11) Uani 1 1 d . . .
H38A H -0.1207 0.3630 0.5947 0.100 Uiso 1 1 calc R . .
H38B H -0.1467 0.3458 0.5037 0.100 Uiso 1 1 calc R . .
H38C H -0.0911 0.3956 0.5243 0.100 Uiso 1 1 calc R . .
C39 C 0.00002(15) 0.36355(18) 0.6399(2) 0.0631(10) Uani 1 1 d . . .
H39A H 0.0022 0.4009 0.5984 0.095 Uiso 1 1 calc R . .
H39B H 0.0363 0.3603 0.6753 0.095 Uiso 1 1 calc R . .
H39C H -0.0290 0.3782 0.6710 0.095 Uiso 1 1 calc R . .
C40 C -0.20584(13) -0.05057(19) 0.4244(2) 0.0568(9) Uani 1 1 d . . .
H40A H -0.2405 -0.0533 0.3844 0.068 Uiso 1 1 calc R . .
H40B H -0.2152 -0.0679 0.4760 0.068 Uiso 1 1 calc R . .
N13 N -0.14492(12) 0.07089(16) 0.31688(15) 0.0599(8) Uani 1 1 d . . .
N14 N -0.12351(10) 0.17913(16) 0.37899(15) 0.0563(8) Uani 1 1 d . . .
N15 N -0.18761(10) 0.02729(15) 0.43272(15) 0.0514(7) Uani 1 1 d . . .
N16 N -0.16805(10) 0.13848(14) 0.49228(14) 0.0497(7) Uani 1 1 d . . .
N17 N -0.06013(10) 0.26275(14) 0.46544(14) 0.0491(7) Uani 1 1 d . . .
N18 N 0.02370(10) 0.26827(14) 0.54457(14) 0.0471(7) Uani 1 1 d . . .
N19 N -0.10206(10) 0.21888(14) 0.57950(15) 0.0519(7) Uani 1 1 d . . .
N20 N -0.01871(10) 0.22687(15) 0.66007(14) 0.0506(7) Uani 1 1 d . . .
N21 N 0.11408(10) 0.20639(14) 0.59451(15) 0.0510(7) Uani 1 1 d . . .
N22 N 0.16417(10) 0.10131(15) 0.59970(15) 0.0538(7) Uani 1 1 d . . .
N23 N 0.06803(10) 0.15675(14) 0.70288(13) 0.0485(7) Uani 1 1 d . . .
N24 N 0.12666(11) 0.05768(15) 0.71937(14) 0.0537(7) Uani 1 1 d . . .
O7 O 0.14321(9) 0.16482(13) 0.47768(12) 0.0587(6) Uani 1 1 d . . .
O8 O 0.02053(9) 0.24576(13) 0.40960(12) 0.0586(6) Uani 1 1 d . . .
O9 O -0.07066(10) 0.13982(14) 0.28499(13) 0.0677(7) Uani 1 1 d . . .
O10 O 0.04128(10) 0.05104(14) 0.76695(13) 0.0688(7) Uani 1 1 d . . .
O11 O -0.08208(9) 0.14095(13) 0.69229(14) 0.0655(7) Uani 1 1 d . . .
O12 O -0.17487(9) 0.03318(12) 0.57147(12) 0.0601(6) Uani 1 1 d . . .
C1 C 0.61254(14) 0.4184(2) 0.8561(2) 0.0688(11) Uani 1 1 d . . .
C2 C 0.60473(18) 0.2967(2) 0.8918(3) 0.0899(14) Uani 1 1 d . . .
H2 H 0.6318 0.2579 0.8792 0.108 Uiso 1 1 calc R . .
C3 C 0.55963(13) 0.31044(19) 0.8211(2) 0.0620(10) Uani 1 1 d . . .
H3 H 0.5650 0.2780 0.7749 0.074 Uiso 1 1 calc R . .
C4 C 0.51322(19) 0.2721(2) 0.9259(3) 0.1108(15) Uani 1 1 d . . .
C5 C 0.54515(15) 0.4239(3) 0.7254(2) 0.0803(12) Uani 1 1 d . . .
H5A H 0.5692 0.4668 0.7161 0.096 Uiso 1 1 calc R . .
H5B H 0.5462 0.3870 0.6822 0.096 Uiso 1 1 calc R . .
C6 C 0.45258(14) 0.2871(2) 0.7923(2) 0.0685(11) Uani 1 1 d . . .
H6A H 0.4597 0.2603 0.7440 0.082 Uiso 1 1 calc R . .
H6B H 0.4271 0.2555 0.8182 0.082 Uiso 1 1 calc R . .
C7 C 0.47672(17) 0.5256(3) 0.7308(3) 0.1015(15) Uani 1 1 d . . .
C8 C 0.43547(13) 0.4038(2) 0.70234(19) 0.0629(10) Uani 1 1 d . . .
C9 C 0.38789(15) 0.4690(2) 0.7001(2) 0.0729(12) Uani 1 1 d . . .
C10 C 0.38048(13) 0.3812(2) 0.80365(18) 0.0648(10) Uani 1 1 d . . .
C11 C 0.3961(2) 0.6122(3) 0.7214(3) 0.1199(18) Uani 1 1 d . . .
H11A H 0.3618 0.6152 0.6805 0.144 Uiso 1 1 calc R . .
H11B H 0.4235 0.6483 0.7060 0.144 Uiso 1 1 calc R . .
C12 C 0.30893(15) 0.4820(2) 0.7881(3) 0.0867(13) Uani 1 1 d . . .
H12A H 0.2851 0.5012 0.7393 0.104 Uiso 1 1 calc R . .
H12B H 0.2866 0.4444 0.8121 0.104 Uiso 1 1 calc R . .
C13 C 0.32876(17) 0.6203(2) 0.8193(3) 0.0860(14) Uani 1 1 d . . .
H13 H 0.2976 0.6361 0.7762 0.103 Uiso 1 1 calc R . .
C14 C 0.31460(14) 0.5382(2) 0.9230(3) 0.0744(12) Uani 1 1 d . . .
C15 C 0.68682(15) 0.3747(2) 0.9629(2) 0.0687(11) Uani 1 1 d . . .
H15A H 0.7085 0.3279 0.9607 0.082 Uiso 1 1 calc R . .
H15B H 0.7078 0.4156 0.9419 0.082 Uiso 1 1 calc R . .
C16 C 0.59921(19) 0.2407(3) 1.0296(3) 0.1348(16) Uani 1 1 d . . .
H16A H 0.5732 0.2069 1.0519 0.162 Uiso 1 1 calc R . .
H16B H 0.6329 0.2114 1.0227 0.162 Uiso 1 1 calc R . .
C17 C 0.67130(15) 0.3330(2) 1.1032(2) 0.0732(12) Uani 1 1 d . . .
H17 H 0.7008 0.2932 1.1107 0.088 Uiso 1 1 calc R . .
C18 C 0.58877(19) 0.3138(2) 1.1459(3) 0.1112(15) Uani 1 1 d . . .
C19 C 0.43389(17) 0.3625(2) 0.6267(2) 0.0817(13) Uani 1 1 d . . .
H19A H 0.3991 0.3333 0.6155 0.123 Uiso 1 1 calc R . .
H19B H 0.4662 0.3286 0.6313 0.123 Uiso 1 1 calc R . .
H19C H 0.4353 0.3980 0.5832 0.123 Uiso 1 1 calc R . .
C20 C 0.3475(2) 0.4754(3) 0.6193(3) 0.1215(19) Uani 1 1 d . . .
H20A H 0.3264 0.4286 0.6085 0.182 Uiso 1 1 calc R . .
H20B H 0.3692 0.4849 0.5765 0.182 Uiso 1 1 calc R . .
H20C H 0.3212 0.5168 0.6219 0.182 Uiso 1 1 calc R . .
N1 N 0.68260(13) 0.39054(19) 1.0447(2) 0.0879(11) Uani 1 1 d . . .
N2 N 0.63272(11) 0.36668(15) 0.91218(19) 0.0656(9) Uani 1 1 d . . .
N3 N 0.61591(15) 0.30181(19) 1.0859(2) 0.0941(12) Uani 1 1 d . . .
N4 N 0.57167(16) 0.2683(2) 0.9515(2) 0.1213(13) Uani 1 1 d . . .
N5 N 0.56714(11) 0.38901(17) 0.80351(19) 0.0659(9) Uani 1 1 d . . .
N6 N 0.50614(12) 0.29466(17) 0.84724(17) 0.0702(9) Uani 1 1 d . . .
N7 N 0.48756(11) 0.44959(19) 0.72371(19) 0.0742(10) Uani 1 1 d . . .
N8 N 0.42482(11) 0.35458(18) 0.76838(16) 0.0687(9) Uani 1 1 d . . .
N9 N 0.41956(13) 0.5370(2) 0.7187(2) 0.0920(11) Uani 1 1 d . . .
N10 N 0.35705(11) 0.44448(17) 0.76498(17) 0.0676(9) Uani 1 1 d . . .
N11 N 0.38118(13) 0.6370(2) 0.7988(2) 0.0894(11) Uani 1 1 d . . .
N12 N 0.32140(12) 0.54352(18) 0.84384(19) 0.0720(9) Uani 1 1 d . . .
O1 O 0.63321(14) 0.48289(17) 0.8528(2) 0.1151(12) Uani 1 1 d . . .
O2 O 0.51392(13) 0.5756(2) 0.7451(3) 0.1431(15) Uani 1 1 d . . .
O3 O 0.54051(15) 0.2924(2) 1.1629(3) 0.1713(15) Uani 1 1 d . . .
O4 O 0.47450(16) 0.2568(2) 0.9651(2) 0.1810(14) Uani 1 1 d . . .
O5 O 0.36273(12) 0.34825(17) 0.85827(14) 0.0916(9) Uani 1 1 d . . .
O6 O 0.30401(11) 0.48103(14) 0.95931(16) 0.0880(8) Uani 1 1 d . . .
C41 C 0.20362(13) 0.3921(2) 0.6410(2) 0.0741(11) Uani 1 1 d . . .
H41 H 0.2105 0.3999 0.5881 0.089 Uiso 1 1 calc R . .
C42 C 0.16839(13) 0.4414(2) 0.67186(19) 0.0629(11) Uani 1 1 d . . .
H42 H 0.1521 0.4825 0.6409 0.075 Uiso 1 1 calc R . .
C43 C 0.15717(12) 0.43006(18) 0.74869(19) 0.0523(9) Uani 1 1 d . . .
C44 C 0.18253(13) 0.37312(18) 0.7944(2) 0.0601(9) Uani 1 1 d . . .
H44 H 0.1759 0.3672 0.8476 0.072 Uiso 1 1 calc R . .
C45 C 0.21915(14) 0.3221(2) 0.7629(2) 0.0752(12) Uani 1 1 d . . .
H45 H 0.2364 0.2822 0.7948 0.090 Uiso 1 1 calc R . .
C46 C 0.22927(13) 0.3317(2) 0.6838(2) 0.0660(11) Uani 1 1 d . . .
C47 C 0.26502(14) 0.2780(2) 0.6465(3) 0.0842(13) Uani 1 1 d . . .
C48 C 0.30628(17) 0.2344(2) 0.6930(3) 0.0958(15) Uani 1 1 d . . .
H48 H 0.3129 0.2366 0.7496 0.115 Uiso 1 1 calc R . .
C49 C 0.34113(15) 0.1811(3) 0.6445(3) 0.0871(14) Uani 1 1 d . . .
H49 H 0.3699 0.1492 0.6705 0.105 Uiso 1 1 calc R . .
C50 C 0.32762(19) 0.1838(3) 0.5650(2) 0.0945(15) Uani 1 1 d . . .
C51 C 0.28894(18) 0.2248(3) 0.5214(3) 0.1192(18) Uani 1 1 d . . .
H51 H 0.2831 0.2241 0.4648 0.143 Uiso 1 1 calc R . .
C52 C 0.25817(16) 0.2682(3) 0.5632(3) 0.1005(14) Uani 1 1 d . . .
H52 H 0.2283 0.2953 0.5326 0.121 Uiso 1 1 calc R . .
N25 N 0.11942(11) 0.48122(16) 0.78240(17) 0.0663(8) Uani 1 1 d . . .
H25C H 0.1395 0.5077 0.8231 0.099 Uiso 1 1 calc R . .
H25D H 0.0924 0.4543 0.8010 0.099 Uiso 1 1 calc R . .
H25E H 0.1031 0.5133 0.7439 0.099 Uiso 1 1 calc R . .
N26 N 0.36411(18) 0.1283(3) 0.5248(2) 0.1254(16) Uani 1 1 d . . .
H26C H 0.3414 0.0960 0.4931 0.188 Uiso 1 1 calc R . .
H26D H 0.3869 0.1021 0.5631 0.188 Uiso 1 1 calc R . .
H26E H 0.3854 0.1543 0.4948 0.188 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O9 C21 N13 126.5(3) . . ?
O9 C21 N14 126.2(3) . . ?
N13 C21 N14 107.4(3) . . ?
N15 C22 N13 116.1(2) . . ?
N15 C22 C23 104.4(2) . . ?
N13 C22 C23 101.6(2) . . ?
N14 C23 N16 115.2(2) . . ?
N14 C23 C22 104.6(2) . . ?
N16 C23 C22 102.6(2) . . ?
O12 C24 N15 126.4(3) . . ?
O12 C24 N16 125.7(3) . . ?
N15 C24 N16 107.8(3) . . ?
N17 C25 N14 113.4(2) . . ?
N19 C26 N16 115.0(3) . . ?
O8 C27 N18 125.1(3) . . ?
O8 C27 N17 125.4(3) . . ?
N18 C27 N17 109.5(2) . . ?
N19 C28 N17 112.9(2) . . ?
N19 C28 C38 110.8(3) . . ?
N17 C28 C38 112.6(3) . . ?
N19 C28 C29 102.8(2) . . ?
N17 C28 C29 102.9(2) . . ?
C38 C28 C29 114.2(3) . . ?
N18 C29 N20 112.2(2) . . ?
N18 C29 C39 111.3(3) . . ?
N20 C29 C39 113.7(3) . . ?
N18 C29 C28 100.9(2) . . ?
N20 C29 C28 101.3(2) . . ?
C39 C29 C28 116.4(3) . . ?
O11 C30 N20 124.7(3) . . ?
O11 C30 N19 126.3(3) . . ?
N20 C30 N19 109.0(2) . . ?
N18 C31 N21 112.4(2) . . ?
N20 C32 N23 113.5(2) . . ?
O7 C33 N21 127.7(3) . . ?
O7 C33 N22 124.3(3) . . ?
N21 C33 N22 107.9(3) . . ?
N21 C34 N23 115.8(2) . . ?
N21 C34 C35 104.3(2) . . ?
N23 C34 C35 103.4(2) . . ?
N24 C35 N22 115.0(2) . . ?
N24 C35 C34 103.3(2) . . ?
N22 C35 C34 101.3(2) . . ?
O10 C36 N23 127.5(3) . . ?
O10 C36 N24 123.4(3) . . ?
N23 C36 N24 109.1(3) . . ?
N24 C37 N13 115.0(2) . 3_556 ?
N15 C40 N22 114.0(2) . 3_556 ?
C21 N13 C37 123.0(3) . 3_556 ?
C21 N13 C22 113.3(3) . . ?
C37 N13 C22 122.1(3) 3_556 . ?
C21 N14 C23 112.7(3) . . ?
C21 N14 C25 122.0(3) . . ?
C23 N14 C25 123.2(3) . . ?
C24 N15 C22 112.5(2) . . ?
C24 N15 C40 122.4(3) . . ?
C22 N15 C40 124.3(2) . . ?
C24 N16 C26 122.7(3) . . ?
C24 N16 C23 112.6(2) . . ?
C26 N16 C23 124.5(3) . . ?
C27 N17 C25 121.6(3) . . ?
C27 N17 C28 112.6(2) . . ?
C25 N17 C28 125.6(2) . . ?
C27 N18 C31 121.1(2) . . ?
C27 N18 C29 113.9(2) . . ?
C31 N18 C29 123.6(2) . . ?
C30 N19 C26 120.5(2) . . ?
C30 N19 C28 112.8(2) . . ?
C26 N19 C28 126.1(2) . . ?
C30 N20 C32 121.7(3) . . ?
C30 N20 C29 114.0(2) . . ?
C32 N20 C29 124.3(2) . . ?
C33 N21 C34 113.8(2) . . ?
C33 N21 C31 123.5(3) . . ?
C34 N21 C31 122.6(3) . . ?
C33 N22 C40 121.9(3) . 3_556 ?
C33 N22 C35 112.1(2) . . ?
C40 N22 C35 122.7(2) 3_556 . ?
C36 N23 C32 121.0(3) . . ?
C36 N23 C34 112.2(3) . . ?
C32 N23 C34 121.8(3) . . ?
C37 N24 C36 123.9(3) . . ?
C37 N24 C35 124.3(3) . . ?
C36 N24 C35 111.2(2) . . ?
O1 C1 N2 123.6(3) . . ?
O1 C1 N5 126.1(4) . . ?
N2 C1 N5 110.3(3) . . ?
N2 C2 N4 114.7(4) . . ?
N2 C2 C3 107.5(3) . . ?
N4 C2 C3 101.7(3) . . ?
N5 C3 N6 113.3(3) . . ?
N5 C3 C2 102.9(3) . . ?
N6 C3 C2 106.6(3) . . ?
O4 C4 N6 126.1(4) . . ?
O4 C4 N4 128.1(4) . . ?
N6 C4 N4 105.8(4) . . ?
N7 C5 N5 110.4(3) . . ?
N8 C6 N6 115.6(3) . . ?
O2 C7 N9 126.1(4) . . ?
O2 C7 N7 124.7(4) . . ?
N9 C7 N7 109.2(4) . . ?
C19 C8 N8 112.3(3) . . ?
C19 C8 N7 112.6(3) . . ?
N8 C8 N7 112.6(3) . . ?
C19 C8 C9 114.8(3) . . ?
N8 C8 C9 103.4(3) . . ?
N7 C8 C9 100.2(3) . . ?
N9 C9 N10 113.3(3) . . ?
N9 C9 C20 111.4(4) . . ?
N10 C9 C20 110.9(3) . . ?
N9 C9 C8 104.4(3) . . ?
N10 C9 C8 102.0(3) . . ?
C20 C9 C8 114.3(3) . . ?
O5 C10 N10 125.6(3) . . ?
O5 C10 N8 123.2(3) . . ?
N10 C10 N8 111.0(3) . . ?
N9 C11 N11 116.9(4) . . ?
N12 C12 N10 116.0(3) . . ?
N11 C13 N12 115.5(3) . . ?
N11 C13 C17 102.9(3) . 3_667 ?
N12 C13 C17 104.2(3) . 3_667 ?
O6 C14 N1 124.1(4) . 3_667 ?
O6 C14 N12 127.3(4) . . ?
N1 C14 N12 108.4(3) 3_667 . ?
N1 C15 N2 113.2(3) . . ?
N3 C16 N4 112.1(4) . . ?
N3 C17 N1 113.6(3) . . ?
N3 C17 C13 104.4(3) . 3_667 ?
N1 C17 C13 102.7(3) . 3_667 ?
O3 C18 N3 134.5(4) . . ?
O3 C18 N11 114.8(5) . 3_667 ?
N3 C18 N11 110.6(4) . 3_667 ?
C14 N1 C15 123.9(4) 3_667 . ?
C14 N1 C17 112.0(3) 3_667 . ?
C15 N1 C17 124.0(3) . . ?
C1 N2 C2 108.8(3) . . ?
C1 N2 C15 122.3(3) . . ?
C2 N2 C15 124.9(3) . . ?
C18 N3 C17 110.2(3) . . ?
C18 N3 C16 120.6(4) . . ?
C17 N3 C16 124.8(4) . . ?
C4 N4 C16 125.2(4) . . ?
C4 N4 C2 113.5(3) . . ?
C16 N4 C2 121.3(4) . . ?
C1 N5 C3 110.0(3) . . ?
C1 N5 C5 122.8(3) . . ?
C3 N5 C5 123.5(3) . . ?
C4 N6 C3 112.1(3) . . ?
C4 N6 C6 122.9(3) . . ?
C3 N6 C6 123.6(3) . . ?
C7 N7 C5 119.8(3) . . ?
C7 N7 C8 113.1(3) . . ?
C5 N7 C8 126.4(3) . . ?
C10 N8 C6 122.1(3) . . ?
C10 N8 C8 111.4(3) . . ?
C6 N8 C8 126.4(3) . . ?
C7 N9 C9 113.0(3) . . ?
C7 N9 C11 121.0(4) . . ?
C9 N9 C11 125.9(3) . . ?
C10 N10 C12 122.2(3) . . ?
C10 N10 C9 112.1(3) . . ?
C12 N10 C9 125.7(3) . . ?
C18 N11 C13 111.0(4) 3_667 . ?
C18 N11 C11 127.3(4) 3_667 . ?
C13 N11 C11 121.1(4) . . ?
C14 N12 C12 122.4(3) . . ?
C14 N12 C13 112.6(3) . . ?
C12 N12 C13 123.4(3) . . ?
C42 C41 C46 122.9(3) . . ?
C41 C42 C43 119.3(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 N25 119.4(3) . . ?
C42 C43 N25 120.2(3) . . ?
C43 C44 C45 120.7(3) . . ?
C46 C45 C44 119.3(3) . . ?
C41 C46 C45 117.4(3) . . ?
C41 C46 C47 120.9(3) . . ?
C45 C46 C47 121.6(4) . . ?
C48 C47 C52 116.9(4) . . ?
C48 C47 C46 121.5(4) . . ?
C52 C47 C46 121.6(4) . . ?
C47 C48 C49 115.4(4) . . ?
C50 C49 C48 116.1(4) . . ?
C51 C50 C49 128.5(5) . . ?
C51 C50 N26 120.5(4) . . ?
C49 C50 N26 111.0(4) . . ?
C50 C51 C52 115.1(5) . . ?
C51 C52 C47 127.9(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
C21 O9 1.198(4) . ?
C21 N13 1.364(4) . ?
C21 N14 1.367(4) . ?
C22 N15 1.442(4) . ?
C22 N13 1.465(4) . ?
C22 C23 1.543(4) . ?
C23 N14 1.431(4) . ?
C23 N16 1.457(4) . ?
C24 O12 1.214(4) . ?
C24 N15 1.368(4) . ?
C24 N16 1.382(4) . ?
C25 N17 1.419(4) . ?
C25 N14 1.480(4) . ?
C26 N19 1.431(4) . ?
C26 N16 1.449(4) . ?
C27 O8 1.228(4) . ?
C27 N18 1.356(4) . ?
C27 N17 1.360(4) . ?
C28 N19 1.453(4) . ?
C28 N17 1.466(4) . ?
C28 C38 1.533(4) . ?
C28 C29 1.611(4) . ?
C29 N18 1.473(4) . ?
C29 N20 1.475(4) . ?
C29 C39 1.501(4) . ?
C30 O11 1.223(4) . ?
C30 N20 1.343(4) . ?
C30 N19 1.387(4) . ?
C31 N18 1.465(4) . ?
C31 N21 1.477(4) . ?
C32 N20 1.443(4) . ?
C32 N23 1.453(4) . ?
C33 O7 1.236(4) . ?
C33 N21 1.338(4) . ?
C33 N22 1.388(4) . ?
C34 N21 1.425(4) . ?
C34 N23 1.458(4) . ?
C34 C35 1.558(4) . ?
C35 N24 1.447(4) . ?
C35 N22 1.468(4) . ?
C36 O10 1.226(4) . ?
C36 N23 1.338(4) . ?
C36 N24 1.402(4) . ?
C37 N24 1.395(4) . ?
C37 N13 1.465(4) 3_556 ?
C40 N15 1.444(4) . ?
C40 N22 1.447(4) 3_556 ?
N13 C37 1.465(4) 3_556 ?
N22 C40 1.447(4) 3_556 ?
C1 O1 1.248(5) . ?
C1 N2 1.345(5) . ?
C1 N5 1.383(4) . ?
C2 N2 1.422(4) . ?
C2 N4 1.465(6) . ?
C2 C3 1.488(5) . ?
C3 N5 1.438(5) . ?
C3 N6 1.446(5) . ?
C4 O4 1.252(6) . ?
C4 N6 1.365(5) . ?
C4 N4 1.395(6) . ?
C5 N7 1.446(5) . ?
C5 N5 1.469(5) . ?
C6 N8 1.392(5) . ?
C6 N6 1.457(4) . ?
C7 O2 1.249(5) . ?
C7 N9 1.363(5) . ?
C7 N7 1.377(6) . ?
C8 C19 1.462(5) . ?
C8 N8 1.466(4) . ?
C8 N7 1.480(4) . ?
C8 C9 1.615(5) . ?
C9 N9 1.428(5) . ?
C9 N10 1.479(5) . ?
C9 C20 1.537(6) . ?
C10 O5 1.222(4) . ?
C10 N10 1.367(5) . ?
C10 N8 1.380(4) . ?
C11 N9 1.449(6) . ?
C11 N11 1.472(7) . ?
C12 N12 1.435(5) . ?
C12 N10 1.436(5) . ?
C13 N11 1.385(5) . ?
C13 N12 1.439(5) . ?
C13 C17 1.545(6) 3_667 ?
C14 O6 1.228(5) . ?
C14 N1 1.370(5) 3_667 ?
C14 N12 1.372(5) . ?
C15 N1 1.424(5) . ?
C15 N2 1.435(4) . ?
C16 N3 1.449(6) . ?
C16 N4 1.454(5) . ?
C17 N3 1.420(5) . ?
C17 N1 1.471(5) . ?
C17 C13 1.545(6) 3_667 ?
C18 O3 1.291(6) . ?
C18 N3 1.303(6) . ?
C18 N11 1.385(6) 3_667 ?
N1 C14 1.370(5) 3_667 ?
N11 C18 1.385(6) 3_667 ?
C41 C42 1.373(5) . ?
C41 C46 1.374(5) . ?
C42 C43 1.377(5) . ?
C43 C44 1.349(4) . ?
C43 N25 1.457(4) . ?
C44 C45 1.419(5) . ?
C45 C46 1.402(5) . ?
C46 C47 1.484(5) . ?
C47 C48 1.388(6) . ?
C47 C52 1.395(6) . ?
C48 C49 1.572(7) . ?
C49 C50 1.324(6) . ?
C50 C51 1.303(7) . ?
C50 N26 1.542(6) . ?
C51 C52 1.339(6) . ?
