#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:27:54 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058852.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_7058852
loop_
_publ_author_name
'Liu, Yong'
'Yan, Xiaodong'
'Li, Tao'
'Zhang, Wen-Da'
'Fu, Qiu-Ting'
'Lu, Hui-Shu'
'Wang, Xuan'
'Gu, Zhi-Guo'
_publ_section_title
;
 Three-dimensional porphyrin-based covalent organic frameworks with
 tetrahedral building blocks for single-site catalysis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16907
_journal_paper_doi               10.1039/C9NJ04017J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C72 H50 N8 [+ solvent]'
_chemical_formula_sum            'C72 H50 N8 O0'
_chemical_formula_weight         1027.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-09 deposited with the CCDC.    2019-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.671(2)
_cell_angle_beta                 102.879(2)
_cell_angle_gamma                94.472(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0971(7)
_cell_length_b                   17.1236(11)
_cell_length_c                   18.6175(11)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.87
_cell_volume                     3420.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29950
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.871
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         11996
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0660P)²+2.8213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5958
_reflns_number_total             11996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04017j2.cif
_cod_data_source_block           MC
_cod_depositor_comments
'Adding full bibliography for 7058851--7058852.cif.'
_cod_database_code               7058852
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1A C 0.4468(3) 0.3520(2) -0.11362(19) 0.0390(9) Uani 1 1 d D .
C2A C 0.4848(4) 0.2746(2) -0.1215(2) 0.0429(10) Uani 1 1 d . .
H2A H 0.4538 0.2362 -0.1626 0.051 Uiso 1 1 calc R U
C3A C 0.5720(4) 0.2655(2) -0.0604(2) 0.0442(10) Uani 1 1 d . .
H3A H 0.6134 0.2195 -0.0511 0.053 Uiso 1 1 calc R U
C4A C 0.5914(3) 0.3369(2) -0.01206(19) 0.0353(8) Uani 1 1 d D .
C5A C 0.6753(3) 0.3502(2) 0.05751(19) 0.0348(8) Uani 1 1 d . .
C6A C 0.6932(3) 0.4202(2) 0.10519(19) 0.0360(9) Uani 1 1 d . .
C7A C 0.7752(4) 0.4303(2) 0.1781(2) 0.0455(10) Uani 1 1 d . .
H7A H 0.8256 0.3926 0.2007 0.055 Uiso 1 1 calc R U
C8A C 0.7667(4) 0.5031(2) 0.2077(2) 0.0438(10) Uani 1 1 d . .
H8A H 0.8096 0.5267 0.2554 0.053 Uiso 1 1 calc R U
C9A C 0.6799(3) 0.5390(2) 0.15331(19) 0.0383(9) Uani 1 1 d . .
C10A C 0.6428(3) 0.6145(2) 0.16374(18) 0.0371(9) Uani 1 1 d . .
C11A C 0.7549(3) 0.2863(2) 0.07974(19) 0.0349(8) Uani 1 1 d . .
C12A C 0.8715(4) 0.2882(2) 0.0649(2) 0.0506(11) Uani 1 1 d . .
H12A H 0.9002 0.3309 0.0415 0.061 Uiso 1 1 calc R U
C13A C 0.9473(4) 0.2289(3) 0.0835(2) 0.0527(11) Uani 1 1 d . .
H13A H 1.0270 0.2313 0.0725 0.063 Uiso 1 1 calc R U
C14A C 0.9085(3) 0.1671(2) 0.1176(2) 0.0402(9) Uani 1 1 d . .
C15A C 0.7928(4) 0.1655(2) 0.1342(2) 0.0505(11) Uani 1 1 d . .
H15A H 0.7655 0.1238 0.1591 0.061 Uiso 1 1 calc R U
C16A C 0.7165(4) 0.2245(2) 0.1147(2) 0.0495(11) Uani 1 1 d . .
H16A H 0.6368 0.2221 0.1256 0.059 Uiso 1 1 calc R U
C17A C 1.0457(4) 0.0787(2) 0.0946(2) 0.0457(10) Uani 1 1 d . .
H17A H 1.0405 0.1009 0.0490 0.055 Uiso 1 1 calc R U
C18A C 1.1263(4) 0.0152(2) 0.1113(2) 0.0434(10) Uani 1 1 d . .
C19A C 1.1474(4) -0.0136(2) 0.1804(2) 0.0514(11) Uani 1 1 d . .
H19A H 1.1087 0.0073 0.2174 0.062 Uiso 1 1 calc R U
C20A C 1.2250(4) -0.0729(2) 0.1950(2) 0.0552(11) Uani 1 1 d . .
H20A H 1.2384 -0.0936 0.2416 0.066 Uiso 1 1 calc R U
C21A C 1.2831(4) -0.1017(2) 0.1408(2) 0.0545(11) Uani 1 1 d . .
H21A H 1.3387 -0.1410 0.1514 0.065 Uiso 1 1 calc R U
C22A C 1.2610(4) -0.0741(2) 0.0722(2) 0.0511(11) Uani 1 1 d . .
H22A H 1.2990 -0.0954 0.0350 0.061 Uiso 1 1 calc R U
C23A C 1.1839(4) -0.0157(2) 0.0578(2) 0.0474(10) Uani 1 1 d . .
H23A H 1.1696 0.0040 0.0107 0.057 Uiso 1 1 calc R U
C24A C 0.7058(4) 0.6656(2) 0.23336(19) 0.0414(9) Uani 1 1 d . .
C25A C 0.6433(4) 0.6818(3) 0.2883(2) 0.0736(16) Uani 1 1 d . .
H25A H 0.5601 0.6597 0.2826 0.088 Uiso 1 1 calc R U
C26A C 0.7019(5) 0.7308(3) 0.3522(2) 0.0793(17) Uani 1 1 d . .
H26A H 0.6579 0.7415 0.3897 0.095 Uiso 1 1 calc R U
C27A C 0.8213(4) 0.7633(3) 0.3619(2) 0.0524(11) Uani 1 1 d . .
C28A C 0.8831(4) 0.7471(3) 0.3079(2) 0.0561(12) Uani 1 1 d . .
H28A H 0.9667 0.7687 0.3139 0.067 Uiso 1 1 calc R U
C29A C 0.8244(4) 0.6990(2) 0.2438(2) 0.0490(11) Uani 1 1 d . .
H29A H 0.8685 0.6892 0.2063 0.059 Uiso 1 1 calc R U
C30A C 0.8346(5) 0.8665(3) 0.4521(2) 0.0726(15) Uani 1 1 d . .
H30A H 0.7557 0.8770 0.4244 0.087 Uiso 1 1 calc R U
C31A C 0.8913(5) 0.9178(3) 0.5221(2) 0.0675(14) Uani 1 1 d . .
C32A C 1.0065(5) 0.9065(3) 0.5647(3) 0.0739(15) Uani 1 1 d . .
H32A H 1.0517 0.8660 0.5490 0.089 Uiso 1 1 calc R U
C33A C 1.0561(5) 0.9539(3) 0.6299(3) 0.0881(18) Uani 1 1 d . .
H33A H 1.1339 0.9449 0.6600 0.106 Uiso 1 1 calc R U
C34A C 0.9926(6) 1.0140(3) 0.6510(3) 0.0820(17) Uani 1 1 d . .
H34A H 1.0281 1.0475 0.6951 0.098 Uiso 1 1 calc R U
C35A C 0.8794(6) 1.0264(3) 0.6095(3) 0.0932(19) Uani 1 1 d . .
H35A H 0.8358 1.0679 0.6248 0.112 Uiso 1 1 calc R U
C36A C 0.8282(6) 0.9777(3) 0.5444(3) 0.0900(18) Uani 1 1 d . .
H36A H 0.7491 0.9859 0.5153 0.108 Uiso 1 1 calc R U
C1B C 0.3930(3) 0.0145(2) -0.16291(18) 0.0346(8) Uani 1 1 d . .
C2B C 0.3110(4) 0.0587(2) -0.2131(2) 0.0438(10) Uani 1 1 d . .
H2B H 0.2922 0.0512 -0.2657 0.053 Uiso 1 1 calc R U
C3B C 0.2666(4) 0.1123(2) -0.17105(19) 0.0425(10) Uani 1 1 d . .
H3B H 0.2107 0.1497 -0.1880 0.051 Uiso 1 1 calc R U
C4B C 0.3220(3) 0.1010(2) -0.09426(19) 0.0350(9) Uani 1 1 d . .
C5B C 0.3006(3) 0.1482(2) -0.03342(18) 0.0330(8) Uani 1 1 d . .
C6B C 0.3577(3) 0.1415(2) 0.04057(18) 0.0335(8) Uani 1 1 d D .
C7B C 0.3336(3) 0.1831(2) 0.10518(19) 0.0404(9) Uani 1 1 d . .
H7B H 0.2799 0.2236 0.1054 0.048 Uiso 1 1 calc R U
C8B C 0.4006(3) 0.1545(2) 0.1657(2) 0.0410(9) Uani 1 1 d . .
H8B H 0.4013 0.1715 0.2157 0.049 Uiso 1 1 calc R U
C9B C 0.4699(3) 0.0945(2) 0.14206(18) 0.0346(9) Uani 1 1 d D .
C10B C 0.5466(3) 0.0481(2) 0.18669(18) 0.0334(8) Uani 1 1 d . .
C11B C 0.2101(3) 0.2081(2) -0.04763(18) 0.0336(8) Uani 1 1 d . .
C12B C 0.2431(3) 0.2876(2) -0.02377(18) 0.0369(9) Uani 1 1 d . .
H12B H 0.3261 0.3044 0.0021 0.044 Uiso 1 1 calc R U
C13B C 0.1574(3) 0.3432(2) -0.03680(19) 0.0393(9) Uani 1 1 d . .
H13B H 0.1824 0.3971 -0.0195 0.047 Uiso 1 1 calc R U
C14B C 0.0358(3) 0.3201(2) -0.07506(19) 0.0370(9) Uani 1 1 d . .
C15B C 0.0006(4) 0.2402(2) -0.0971(2) 0.0435(10) Uani 1 1 d . .
H15B H -0.0833 0.2234 -0.1211 0.052 Uiso 1 1 calc R U
C16B C 0.0853(3) 0.1856(2) -0.0847(2) 0.0416(9) Uani 1 1 d . .
H16B H 0.0593 0.1317 -0.1015 0.050 Uiso 1 1 calc R U
C17B C -0.0356(4) 0.4384(3) -0.1086(2) 0.0491(11) Uani 1 1 d . .
H17B H 0.0468 0.4538 -0.1123 0.059 Uiso 1 1 calc R U
C18B C -0.1305(4) 0.4944(2) -0.1260(2) 0.0447(10) Uani 1 1 d . .
C19B C -0.2484(4) 0.4790(2) -0.1145(2) 0.0517(11) Uani 1 1 d . .
H19B H -0.2690 0.4325 -0.0935 0.062 Uiso 1 1 calc R U
C20B C -0.3358(4) 0.5308(3) -0.1333(3) 0.0593(12) Uani 1 1 d . .
H20B H -0.4162 0.5198 -0.1245 0.071 Uiso 1 1 calc R U
C21B C -0.3097(4) 0.5982(3) -0.1646(3) 0.0648(13) Uani 1 1 d . .
H21B H -0.3716 0.6331 -0.1781 0.078 Uiso 1 1 calc R U
C22B C -0.1923(5) 0.6143(3) -0.1759(3) 0.0811(16) Uani 1 1 d . .
H22B H -0.1715 0.6610 -0.1967 0.097 Uiso 1 1 calc R U
C23B C -0.1042(5) 0.5613(3) -0.1565(3) 0.0742(15) Uani 1 1 d . .
H23B H -0.0235 0.5723 -0.1649 0.089 Uiso 1 1 calc R U
C24B C 0.5662(4) 0.0695(2) 0.26847(19) 0.0393(9) Uani 1 1 d . .
C25B C 0.5208(4) 0.0200(3) 0.3133(2) 0.0578(12) Uani 1 1 d . .
H25B H 0.4793 -0.0300 0.2924 0.069 Uiso 1 1 calc R U
C26B C 0.5345(4) 0.0420(3) 0.3885(2) 0.0638(13) Uani 1 1 d . .
H26B H 0.5012 0.0076 0.4183 0.077 Uiso 1 1 calc R U
C27B C 0.5970(4) 0.1145(3) 0.4198(2) 0.0523(11) Uani 1 1 d . .
C28B C 0.6436(5) 0.1634(3) 0.3754(2) 0.0662(14) Uani 1 1 d . .
H28B H 0.6865 0.2131 0.3962 0.079 Uiso 1 1 calc R U
C29B C 0.6286(4) 0.1406(3) 0.3006(2) 0.0552(12) Uani 1 1 d . .
H29B H 0.6622 0.1749 0.2708 0.066 Uiso 1 1 calc R U
C30B C 0.6835(5) 0.1851(4) 0.5309(3) 0.0848(18) Uani 1 1 d . .
H30B H 0.7448 0.2050 0.5069 0.102 Uiso 1 1 calc R U
C31B C 0.6912(5) 0.2167(3) 0.6085(3) 0.0763(16) Uani 1 1 d . .
C32B C 0.6071(6) 0.1905(3) 0.6464(2) 0.0809(17) Uani 1 1 d . .
H32B H 0.5438 0.1498 0.6239 0.097 Uiso 1 1 calc R U
C33B C 0.6137(6) 0.2234(4) 0.7181(3) 0.094(2) Uani 1 1 d . .
H33B H 0.5521 0.2070 0.7434 0.113 Uiso 1 1 calc R U
C34B C 0.7088(6) 0.2793(4) 0.7525(3) 0.094(2) Uani 1 1 d . .
H34B H 0.7141 0.3011 0.8018 0.112 Uiso 1 1 calc R U
C35B C 0.7915(7) 0.3022(5) 0.7172(3) 0.118(3) Uani 1 1 d . .
H35B H 0.8581 0.3404 0.7412 0.142 Uiso 1 1 calc R U
C36B C 0.7839(6) 0.2714(5) 0.6441(3) 0.124(3) Uani 1 1 d . .
H36B H 0.8451 0.2893 0.6192 0.148 Uiso 1 1 calc R U
N1A N 0.5140(3) 0.38789(18) -0.04596(15) 0.0346(7) Uani 1 1 d D .
H1AA H 0.507(3) 0.4330(17) -0.0304(13) 0.042 Uiso 1 1 d D U
N2A N 0.6350(3) 0.48690(17) 0.09104(15) 0.0353(7) Uani 1 1 d . .
N3A N 0.9821(3) 0.10507(19) 0.13947(18) 0.0464(8) Uani 1 1 d . .
N4A N 0.8849(4) 0.8105(2) 0.42794(19) 0.0616(10) Uani 1 1 d . .
N1B N 0.3983(3) 0.04167(17) -0.09025(14) 0.0334(7) Uani 1 1 d . .
N2B N 0.4424(3) 0.08931(17) 0.06552(14) 0.0332(7) Uani 1 1 d D .
H2BA H 0.470(3) 0.0582(18) 0.0392(11) 0.040 Uiso 1 1 d D U
N3B N -0.0589(3) 0.37205(19) -0.08939(17) 0.0437(8) Uani 1 1 d . .
N4B N 0.6025(4) 0.1350(2) 0.49622(18) 0.0647(11) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1A C1A C10A 125.9(3) . 2_665
N1A C1A C2A 107.1(3) . .
C10A C1A C2A 127.1(3) 2_665 .
C3A C2A C1A 108.2(3) . .
C3A C2A H2A 125.9 . .
C1A C2A H2A 125.9 . .
C2A C3A C4A 108.2(4) . .
C2A C3A H3A 125.9 . .
C4A C3A H3A 125.9 . .
N1A C4A C5A 127.5(3) . .
N1A C4A C3A 107.4(3) . .
C5A C4A C3A 125.2(4) . .
C6A C5A C4A 125.0(3) . .
C6A C5A C11A 118.2(3) . .
C4A C5A C11A 116.7(3) . .
N2A C6A C5A 126.0(3) . .
N2A C6A C7A 110.5(3) . .
C5A C6A C7A 123.5(4) . .
C8A C7A C6A 106.8(4) . .
C8A C7A H7A 126.6 . .
C6A C7A H7A 126.6 . .
C7A C8A C9A 107.1(3) . .
C7A C8A H8A 126.4 . .
C9A C8A H8A 126.4 . .
N2A C9A C10A 124.9(3) . .
N2A C9A C8A 110.1(3) . .
C10A C9A C8A 124.9(3) . .
C1A C10A C9A 125.5(3) 2_665 .
C1A C10A C24A 116.3(3) 2_665 .
C9A C10A C24A 118.2(3) . .
C16A C11A C12A 118.2(4) . .
C16A C11A C5A 122.3(3) . .
C12A C11A C5A 119.5(3) . .
C11A C12A C13A 121.1(4) . .
C11A C12A H12A 119.4 . .
C13A C12A H12A 119.4 . .
C14A C13A C12A 120.6(4) . .
C14A C13A H13A 119.7 . .
C12A C13A H13A 119.7 . .
C13A C14A C15A 118.7(4) . .
C13A C14A N3A 123.7(4) . .
C15A C14A N3A 117.6(4) . .
C14A C15A C16A 120.5(4) . .
C14A C15A H15A 119.7 . .
C16A C15A H15A 119.7 . .
C11A C16A C15A 120.8(4) . .
C11A C16A H16A 119.6 . .
C15A C16A H16A 119.6 . .
N3A C17A C18A 122.3(4) . .
N3A C17A H17A 118.9 . .
C18A C17A H17A 118.9 . .
C23A C18A C19A 119.5(4) . .
C23A C18A C17A 119.5(4) . .
C19A C18A C17A 121.0(4) . .
C20A C19A C18A 119.8(4) . .
C20A C19A H19A 120.1 . .
C18A C19A H19A 120.1 . .
C19A C20A C21A 119.5(4) . .
C19A C20A H20A 120.3 . .
C21A C20A H20A 120.3 . .
C22A C21A C20A 120.8(4) . .
C22A C21A H21A 119.6 . .
C20A C21A H21A 119.6 . .
C23A C22A C21A 119.6(4) . .
C23A C22A H22A 120.2 . .
C21A C22A H22A 120.2 . .
C22A C23A C18A 120.8(4) . .
C22A C23A H23A 119.6 . .
C18A C23A H23A 119.6 . .
C29A C24A C25A 117.8(4) . .
C29A C24A C10A 121.6(3) . .
C25A C24A C10A 120.6(4) . .
C24A C25A C26A 120.2(4) . .
C24A C25A H25A 119.9 . .
C26A C25A H25A 119.9 . .
C27A C26A C25A 121.1(4) . .
C27A C26A H26A 119.5 . .
C25A C26A H26A 119.5 . .
C28A C27A C26A 118.7(4) . .
C28A C27A N4A 119.1(4) . .
C26A C27A N4A 122.1(4) . .
C27A C28A C29A 120.3(4) . .
C27A C28A H28A 119.9 . .
C29A C28A H28A 119.9 . .
C24A C29A C28A 121.9(4) . .
C24A C29A H29A 119.0 . .
C28A C29A H29A 119.0 . .
N4A C30A C31A 123.7(5) . .
N4A C30A H30A 118.2 . .
C31A C30A H30A 118.2 . .
C36A C31A C32A 119.3(4) . .
C36A C31A C30A 119.4(5) . .
C32A C31A C30A 121.3(4) . .
C33A C32A C31A 120.2(5) . .
C33A C32A H32A 119.9 . .
C31A C32A H32A 119.9 . .
C34A C33A C32A 119.8(5) . .
C34A C33A H33A 120.1 . .
C32A C33A H33A 120.1 . .
C35A C34A C33A 120.9(5) . .
C35A C34A H34A 119.5 . .
C33A C34A H34A 119.5 . .
C34A C35A C36A 119.4(5) . .
C34A C35A H35A 120.3 . .
C36A C35A H35A 120.3 . .
C31A C36A C35A 120.4(5) . .
C31A C36A H36A 119.8 . .
C35A C36A H36A 119.8 . .
N1B C1B C10B 126.1(3) . 2_655
N1B C1B C2B 110.3(3) . .
C10B C1B C2B 123.6(3) 2_655 .
C3B C2B C1B 107.3(3) . .
C3B C2B H2B 126.4 . .
C1B C2B H2B 126.4 . .
C2B C3B C4B 105.9(3) . .
C2B C3B H3B 127.0 . .
C4B C3B H3B 127.0 . .
N1B C4B C5B 125.8(3) . .
N1B C4B C3B 111.3(3) . .
C5B C4B C3B 122.9(3) . .
C6B C5B C4B 124.1(3) . .
C6B C5B C11B 117.1(3) . .
C4B C5B C11B 118.8(3) . .
N2B C6B C5B 126.2(3) . .
N2B C6B C7B 106.6(3) . .
C5B C6B C7B 127.1(3) . .
C8B C7B C6B 108.2(3) . .
C8B C7B H7B 125.9 . .
C6B C7B H7B 125.9 . .
C7B C8B C9B 108.7(3) . .
C7B C8B H8B 125.6 . .
C9B C8B H8B 125.6 . .
N2B C9B C10B 126.4(3) . .
N2B C9B C8B 106.4(3) . .
C10B C9B C8B 127.1(3) . .
C9B C10B C1B 126.8(3) . 2_655
C9B C10B C24B 115.3(3) . .
C1B C10B C24B 117.8(3) 2_655 .
C12B C11B C16B 117.2(3) . .
C12B C11B C5B 122.1(3) . .
C16B C11B C5B 120.6(3) . .
C11B C12B C13B 121.8(3) . .
C11B C12B H12B 119.1 . .
C13B C12B H12B 119.1 . .
C14B C13B C12B 120.1(3) . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C15B 118.7(3) . .
C13B C14B N3B 124.2(3) . .
C15B C14B N3B 117.0(3) . .
C16B C15B C14B 121.1(4) . .
C16B C15B H15B 119.4 . .
C14B C15B H15B 119.4 . .
C15B C16B C11B 121.1(3) . .
C15B C16B H16B 119.5 . .
C11B C16B H16B 119.5 . .
N3B C17B C18B 122.9(4) . .
N3B C17B H17B 118.6 . .
C18B C17B H17B 118.6 . .
C23B C18B C19B 118.4(4) . .
C23B C18B C17B 120.2(4) . .
C19B C18B C17B 121.4(4) . .
C20B C19B C18B 120.2(4) . .
C20B C19B H19B 119.9 . .
C18B C19B H19B 119.9 . .
C19B C20B C21B 121.5(4) . .
C19B C20B H20B 119.3 . .
C21B C20B H20B 119.3 . .
C20B C21B C22B 118.8(5) . .
C20B C21B H21B 120.6 . .
C22B C21B H21B 120.6 . .
C21B C22B C23B 119.2(5) . .
C21B C22B H22B 120.4 . .
C23B C22B H22B 120.4 . .
C18B C23B C22B 121.9(5) . .
C18B C23B H23B 119.0 . .
C22B C23B H23B 119.0 . .
C29B C24B C25B 118.0(3) . .
C29B C24B C10B 120.1(4) . .
C25B C24B C10B 121.9(3) . .
C24B C25B C26B 121.3(4) . .
C24B C25B H25B 119.3 . .
C26B C25B H25B 119.3 . .
C27B C26B C25B 119.8(4) . .
C27B C26B H26B 120.1 . .
C25B C26B H26B 120.1 . .
C28B C27B C26B 119.0(4) . .
C28B C27B N4B 124.0(4) . .
C26B C27B N4B 116.9(4) . .
C27B C28B C29B 120.4(4) . .
C27B C28B H28B 119.8 . .
C29B C28B H28B 119.8 . .
C24B C29B C28B 121.4(4) . .
C24B C29B H29B 119.3 . .
C28B C29B H29B 119.3 . .
N4B C30B C31B 123.5(5) . .
N4B C30B H30B 118.3 . .
C31B C30B H30B 118.3 . .
C36B C31B C32B 117.9(5) . .
C36B C31B C30B 120.6(5) . .
C32B C31B C30B 121.4(5) . .
C31B C32B C33B 120.2(6) . .
C31B C32B H32B 119.9 . .
C33B C32B H32B 119.9 . .
C34B C33B C32B 120.2(6) . .
C34B C33B H33B 119.9 . .
C32B C33B H33B 119.9 . .
C35B C34B C33B 119.6(6) . .
C35B C34B H34B 120.2 . .
C33B C34B H34B 120.2 . .
C34B C35B C36B 120.8(7) . .
C34B C35B H35B 119.6 . .
C36B C35B H35B 119.6 . .
C31B C36B C35B 121.2(7) . .
C31B C36B H36B 119.4 . .
C35B C36B H36B 119.4 . .
C4A N1A C1A 109.2(3) . .
C4A N1A H1AA 127.2(12) . .
C1A N1A H1AA 123.5(13) . .
C6A N2A C9A 105.4(3) . .
C17A N3A C14A 117.2(3) . .
C30A N4A C27A 119.4(4) . .
C4B N1B C1B 105.2(3) . .
C6B N2B C9B 110.0(3) . .
C6B N2B H2BA 125.3(12) . .
C9B N2B H2BA 124.5(12) . .
C17B N3B C14B 120.2(4) . .
C30B N4B C27B 118.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.379(4) .
C1A C10A 1.396(5) 2_665
C1A C2A 1.428(5) .
C2A C3A 1.347(5) .
C2A H2A 0.9500 .
C3A C4A 1.431(5) .
C3A H3A 0.9500 .
C4A N1A 1.366(5) .
C4A C5A 1.406(5) .
C5A C6A 1.406(5) .
C5A C11A 1.487(5) .
C6A N2A 1.371(5) .
C6A C7A 1.445(5) .
C7A C8A 1.341(5) .
C7A H7A 0.9500 .
C8A C9A 1.446(5) .
C8A H8A 0.9500 .
C9A N2A 1.376(4) .
C9A C10A 1.398(5) .
C10A C1A 1.396(5) 2_665
C10A C24A 1.500(5) .
C11A C16A 1.375(5) .
C11A C12A 1.380(5) .
C12A C13A 1.385(6) .
C12A H12A 0.9500 .
C13A C14A 1.367(5) .
C13A H13A 0.9500 .
C14A C15A 1.385(5) .
C14A N3A 1.420(5) .
C15A C16A 1.386(6) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A N3A 1.286(5) .
C17A C18A 1.470(5) .
C17A H17A 0.9500 .
C18A C23A 1.389(5) .
C18A C19A 1.391(6) .
C19A C20A 1.387(6) .
C19A H19A 0.9500 .
C20A C21A 1.390(6) .
C20A H20A 0.9500 .
C21A C22A 1.375(6) .
C21A H21A 0.9500 .
C22A C23A 1.372(6) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C24A C29A 1.359(5) .
C24A C25A 1.380(5) .
C25A C26A 1.396(6) .
C25A H25A 0.9500 .
C26A C27A 1.365(6) .
C26A H26A 0.9500 .
C27A C28A 1.360(6) .
C27A N4A 1.424(5) .
C28A C29A 1.391(5) .
C28A H28A 0.9500 .
C29A H29A 0.9500 .
C30A N4A 1.250(6) .
C30A C31A 1.491(6) .
C30A H30A 0.9500 .
C31A C36A 1.374(6) .
C31A C32A 1.383(6) .
C32A C33A 1.381(6) .
C32A H32A 0.9500 .
C33A C34A 1.372(7) .
C33A H33A 0.9500 .
C34A C35A 1.362(7) .
C34A H34A 0.9500 .
C35A C36A 1.394(7) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C1B N1B 1.381(4) .
C1B C10B 1.401(5) 2_655
C1B C2B 1.455(5) .
C2B C3B 1.351(5) .
C2B H2B 0.9500 .
C3B C4B 1.460(5) .
C3B H3B 0.9500 .
C4B N1B 1.369(4) .
C4B C5B 1.412(4) .
C5B C6B 1.400(5) .
C5B C11B 1.490(5) .
C6B N2B 1.379(5) .
C6B C7B 1.435(4) .
C7B C8B 1.355(5) .
C7B H7B 0.9500 .
C8B C9B 1.429(5) .
C8B H8B 0.9500 .
C9B N2B 1.383(4) .
C9B C10B 1.394(5) .
C10B C1B 1.401(5) 2_655
C10B C24B 1.499(4) .
C11B C12B 1.391(5) .
C11B C16B 1.411(5) .
C12B C13B 1.395(5) .
C12B H12B 0.9500 .
C13B C14B 1.389(5) .
C13B H13B 0.9500 .
C14B C15B 1.394(5) .
C14B N3B 1.424(5) .
C15B C16B 1.374(5) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B N3B 1.244(5) .
C17B C18B 1.480(6) .
C17B H17B 0.9500 .
C18B C23B 1.359(6) .
C18B C19B 1.381(5) .
C19B C20B 1.372(6) .
C19B H19B 0.9500 .
C20B C21B 1.374(6) .
C20B H20B 0.9500 .
C21B C22B 1.377(6) .
C21B H21B 0.9500 .
C22B C23B 1.393(7) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C24B C29B 1.373(5) .
C24B C25B 1.380(6) .
C25B C26B 1.391(5) .
C25B H25B 0.9500 .
C26B C27B 1.388(6) .
C26B H26B 0.9500 .
C27B C28B 1.374(6) .
C27B N4B 1.423(5) .
C28B C29B 1.386(5) .
C28B H28B 0.9500 .
C29B H29B 0.9500 .
C30B N4B 1.222(6) .
C30B C31B 1.482(6) .
C30B H30B 0.9500 .
C31B C36B 1.349(8) .
C31B C32B 1.360(7) .
C32B C33B 1.389(6) .
C32B H32B 0.9500 .
C33B C34B 1.373(8) .
C33B H33B 0.9500 .
C34B C35B 1.297(8) .
C34B H34B 0.9500 .
C35B C36B 1.400(7) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
N1A H1AA 0.82(3) .
N2B H2BA 0.82(3) .
