#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025470.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_4025470
loop_
_publ_author_name
'Yin Chen'
'De-Xian Wang'
'Zhi-Tang Huang'
'Mei-Xiang Wang'
_publ_section_title
;
 Synthesis, Structure, and Functionalization of Homo
 Heterocalix[2]arene[2]triazines: Versatile Conformation and Cavity
 Structures Regulated by the Bridging Elements
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3786
_journal_page_last               3796
_journal_paper_doi               10.1021/jo100571c
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C48 H40 Cl2 N10'
_chemical_formula_weight         827.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.87(3)
_cell_angle_beta                 108.35(3)
_cell_angle_gamma                116.80(3)
_cell_formula_units_Z            2
_cell_length_a                   11.901(2)
_cell_length_b                   11.962(2)
_cell_length_c                   17.577(4)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.98
_cell_volume                     2083.1(11)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17522
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0575
_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)+(0.0426P)²+0.6882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                8087
_reflns_number_total             9555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100571c_si_001_08.cif
_cod_data_source_block           22NBn2NBn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2083.0(7)
_cod_database_code               4025470
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27860(5) 0.65599(5) 0.34406(3) 0.03774(13) Uani 1 1 d . . .
Cl2 Cl 0.53931(5) 1.70813(5) 0.02261(3) 0.03969(14) Uani 1 1 d . . .
N1 N 0.86490(15) 1.55505(15) 0.14087(10) 0.0292(3) Uani 1 1 d . . .
N2 N 0.68993(15) 0.95561(14) 0.29963(10) 0.0270(3) Uani 1 1 d . . .
N3 N 0.57941(15) 1.04081(14) 0.34474(10) 0.0252(3) Uani 1 1 d . . .
N4 N 0.49486(15) 0.81454(14) 0.32020(10) 0.0265(3) Uani 1 1 d . . .
N5 N 0.38261(15) 0.90166(15) 0.37298(10) 0.0285(3) Uani 1 1 d . . .
N6 N 0.46711(16) 1.12087(15) 0.39301(10) 0.0299(4) Uani 1 1 d . . .
N7 N 0.53965(15) 1.47754(14) 0.25040(9) 0.0250(3) Uani 1 1 d . . .
N8 N 0.53952(15) 1.58226(14) 0.14116(10) 0.0266(3) Uani 1 1 d . . .
N9 N 0.71076(16) 1.62723(15) 0.08496(10) 0.0288(3) Uani 1 1 d . . .
N10 N 0.70379(15) 1.51375(14) 0.19628(10) 0.0256(3) Uani 1 1 d . . .
C1 C 1.0866(2) 1.8240(2) 0.14166(14) 0.0407(5) Uani 1 1 d . . .
H1A H 1.0135 1.8322 0.1470 0.049 Uiso 1 1 calc R . .
C2 C 1.2140(3) 1.9302(2) 0.16581(15) 0.0521(6) Uani 1 1 d . . .
H2A H 1.2278 2.0103 0.1879 0.062 Uiso 1 1 calc R . .
C3 C 1.3200(2) 1.9193(3) 0.15776(15) 0.0574(7) Uani 1 1 d . . .
H3B H 1.4063 1.9924 0.1727 0.069 Uiso 1 1 calc R . .
C4 C 1.3011(2) 1.8026(3) 0.12811(16) 0.0564(7) Uani 1 1 d . . .
H4B H 1.3748 1.7947 0.1236 0.068 Uiso 1 1 calc R . .
C5 C 1.1739(2) 1.6960(2) 0.10465(14) 0.0427(5) Uani 1 1 d . . .
H5B H 1.1616 1.6154 0.0848 0.051 Uiso 1 1 calc R . .
C6 C 1.06515(19) 1.70613(19) 0.10991(12) 0.0308(4) Uani 1 1 d . . .
C7 C 0.9245(2) 1.59314(19) 0.07805(13) 0.0320(4) Uani 1 1 d . . .
H7A H 0.8654 1.6144 0.0342 0.038 Uiso 1 1 calc R . .
H7B H 0.9279 1.5200 0.0538 0.038 Uiso 1 1 calc R . .
C8 C 0.91669(18) 1.49140(18) 0.20144(12) 0.0293(4) Uani 1 1 d . . .
H8B H 0.9241 1.5255 0.2555 0.035 Uiso 1 1 calc R . .
H8C H 1.0086 1.5123 0.2043 0.035 Uiso 1 1 calc R . .
C9 C 0.83045(18) 1.34789(18) 0.18407(12) 0.0269(4) Uani 1 1 d . . .
C10 C 0.84158(18) 1.28182(18) 0.24802(12) 0.0261(4) Uani 1 1 d . . .
H10B H 0.8992 1.3283 0.3017 0.031 Uiso 1 1 calc R . .
C11 C 0.77051(17) 1.14922(17) 0.23551(12) 0.0258(4) Uani 1 1 d . . .
C12 C 0.6844(2) 1.08208(19) 0.15701(13) 0.0348(5) Uani 1 1 d . . .
H12A H 0.6348 0.9917 0.1473 0.042 Uiso 1 1 calc R . .
C13 C 0.6709(2) 1.1468(2) 0.09277(14) 0.0400(5) Uani 1 1 d . . .
H13A H 0.6114 1.1004 0.0393 0.048 Uiso 1 1 calc R . .
C14 C 0.74362(19) 1.2787(2) 0.10601(13) 0.0346(5) Uani 1 1 d . . .
H14A H 0.7341 1.3221 0.0615 0.041 Uiso 1 1 calc R . .
C15 C 0.79581(18) 1.08521(17) 0.30808(12) 0.0267(4) Uani 1 1 d . . .
H15A H 0.8816 1.0835 0.3179 0.032 Uiso 1 1 calc R . .
H15B H 0.8076 1.1379 0.3569 0.032 Uiso 1 1 calc R . .
C16 C 0.70604(19) 0.85059(18) 0.27021(12) 0.0294(4) Uani 1 1 d . . .
H16A H 0.7185 0.8622 0.2172 0.035 Uiso 1 1 calc R . .
H16B H 0.6224 0.7695 0.2608 0.035 Uiso 1 1 calc R . .
C17 C 0.82445(18) 0.84126(16) 0.32887(12) 0.0275(4) Uani 1 1 d . . .
C18 C 0.9118(2) 0.82324(19) 0.29982(15) 0.0361(5) Uani 1 1 d . . .
H18A H 0.8986 0.8194 0.2434 0.043 Uiso 1 1 calc R . .
C19 C 1.0188(2) 0.8108(2) 0.35267(19) 0.0504(7) Uani 1 1 d . . .
H19A H 1.0778 0.7974 0.3324 0.060 Uiso 1 1 calc R . .
C20 C 1.0386(2) 0.8181(2) 0.43501(19) 0.0549(7) Uani 1 1 d . . .
H20A H 1.1122 0.8108 0.4714 0.066 Uiso 1 1 calc R . .
C21 C 0.9522(3) 0.8361(2) 0.46457(16) 0.0491(6) Uani 1 1 d . . .
H21A H 0.9660 0.8405 0.5210 0.059 Uiso 1 1 calc R . .
C22 C 0.8456(2) 0.8475(2) 0.41163(14) 0.0375(5) Uani 1 1 d . . .
H22A H 0.7862 0.8599 0.4320 0.045 Uiso 1 1 calc R . .
C23 C 0.58515(18) 0.93674(17) 0.32199(11) 0.0245(4) Uani 1 1 d . . .
C24 C 0.39999(18) 0.81002(17) 0.34542(11) 0.0269(4) Uani 1 1 d . . .
C25 C 0.47768(18) 1.01846(18) 0.36997(11) 0.0264(4) Uani 1 1 d . . .
C26 C 0.3824(2) 1.1116(2) 0.44147(14) 0.0380(5) Uani 1 1 d . . .
H26A H 0.4396 1.1381 0.5001 0.046 Uiso 1 1 calc R . .
H26B H 0.3126 1.0216 0.4325 0.046 Uiso 1 1 calc R . .
C27 C 0.31492(18) 1.19242(18) 0.41991(12) 0.0275(4) Uani 1 1 d . . .
C28 C 0.2043(2) 1.1557(2) 0.34931(15) 0.0434(5) Uani 1 1 d . . .
H28A H 0.1690 1.0775 0.3139 0.052 Uiso 1 1 calc R . .
C29 C 0.1446(3) 1.2327(3) 0.3299(2) 0.0716(10) Uani 1 1 d U . .
H29A H 0.0692 1.2080 0.2809 0.086 Uiso 1 1 calc R . .
C30 C 0.1942(3) 1.3439(3) 0.3812(3) 0.0825(12) Uani 1 1 d U . .
H30A H 0.1522 1.3958 0.3676 0.099 Uiso 1 1 calc R . .
C31 C 0.3024(3) 1.3821(2) 0.4513(2) 0.0734(10) Uani 1 1 d U . .
H31A H 0.3356 1.4600 0.4865 0.088 Uiso 1 1 calc R . .
C32 C 0.3647(2) 1.3065(2) 0.47151(16) 0.0455(6) Uani 1 1 d . . .
H32A H 0.4408 1.3329 0.5204 0.055 Uiso 1 1 calc R . .
C33 C 0.55899(19) 1.24604(18) 0.38496(12) 0.0270(4) Uani 1 1 d . . .
C34 C 0.51070(18) 1.29958(17) 0.32187(11) 0.0252(4) Uani 1 1 d . . .
H34A H 0.4200 1.2534 0.2849 0.030 Uiso 1 1 calc R . .
C35 C 0.59477(18) 1.42056(17) 0.31257(11) 0.0243(4) Uani 1 1 d . . .
C36 C 0.72776(19) 1.48685(18) 0.36582(12) 0.0301(4) Uani 1 1 d . . .
H36A H 0.7861 1.5694 0.3596 0.036 Uiso 1 1 calc R . .
C37 C 0.7751(2) 1.4318(2) 0.42834(13) 0.0335(4) Uani 1 1 d . . .
H37A H 0.8665 1.4768 0.4645 0.040 Uiso 1 1 calc R . .
C38 C 0.6908(2) 1.31185(19) 0.43876(12) 0.0314(4) Uani 1 1 d . . .
H38A H 0.7234 1.2755 0.4824 0.038 Uiso 1 1 calc R . .
C39 C 0.41168(18) 1.47377(18) 0.24359(12) 0.0270(4) Uani 1 1 d . . .
H39A H 0.4185 1.5575 0.2339 0.032 Uiso 1 1 calc R . .
H39B H 0.3985 1.4608 0.2963 0.032 Uiso 1 1 calc R . .
C40 C 0.28882(19) 1.37088(18) 0.17647(11) 0.0270(4) Uani 1 1 d . . .
C41 C 0.2930(2) 1.28180(19) 0.12804(13) 0.0354(4) Uani 1 1 d . . .
H41A H 0.3773 1.2860 0.1346 0.042 Uiso 1 1 calc R . .
C42 C 0.1758(2) 1.1862(2) 0.06986(15) 0.0461(6) Uani 1 1 d . . .
H42A H 0.1805 1.1267 0.0363 0.055 Uiso 1 1 calc R . .
C43 C 0.0525(2) 1.1774(2) 0.06068(15) 0.0513(6) Uani 1 1 d . . .
H43A H -0.0283 1.1099 0.0226 0.062 Uiso 1 1 calc R . .
C44 C 0.0478(2) 1.2673(3) 0.10725(16) 0.0569(7) Uani 1 1 d . . .
H44A H -0.0365 1.2632 0.1002 0.068 Uiso 1 1 calc R . .
C45 C 0.1641(2) 1.3633(2) 0.16392(14) 0.0438(5) Uani 1 1 d . . .
H45A H 0.1592 1.4254 0.1950 0.053 Uiso 1 1 calc R . .
C46 C 0.59727(18) 1.52608(16) 0.19439(11) 0.0243(4) Uani 1 1 d . . .
C47 C 0.60449(19) 1.62877(17) 0.09091(12) 0.0272(4) Uani 1 1 d . . .
C48 C 0.75631(18) 1.56514(17) 0.14039(11) 0.0258(4) 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'
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
C48 N1 C8 118.60(15) . . ?
C48 N1 C7 122.83(16) . . ?
C8 N1 C7 118.25(15) . . ?
C23 N2 C15 119.54(15) . . ?
C23 N2 C16 122.71(15) . . ?
C15 N2 C16 117.69(15) . . ?
C25 N3 C23 114.93(15) . . ?
C24 N4 C23 111.48(15) . . ?
C24 N5 C25 111.57(15) . . ?
C25 N6 C33 119.67(15) . . ?
C25 N6 C26 120.96(16) . . ?
C33 N6 C26 118.21(16) . . ?
C46 N7 C35 121.90(14) . . ?
C46 N7 C39 119.47(15) . . ?
C35 N7 C39 118.45(14) . . ?
C47 N8 C46 111.70(15) . . ?
C47 N9 C48 111.57(15) . . ?
C46 N10 C48 114.62(16) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4B 120.0 . . ?
C5 C4 H4B 120.0 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5B 119.6 . . ?
C4 C5 H5B 119.6 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 120.41(18) . . ?
C5 C6 C7 120.9(2) . . ?
N1 C7 C6 113.51(17) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 114.10(16) . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N1 C8 H8C 108.7 . . ?
C9 C8 H8C 108.7 . . ?
H8B C8 H8C 107.6 . . ?
C10 C9 C14 118.50(18) . . ?
C10 C9 C8 118.86(18) . . ?
C14 C9 C8 122.60(17) . . ?
C9 C10 C11 121.79(18) . . ?
C9 C10 H10B 119.1 . . ?
C11 C10 H10B 119.1 . . ?
C10 C11 C12 118.70(18) . . ?
C10 C11 C15 117.98(17) . . ?
C12 C11 C15 123.27(17) . . ?
C11 C12 C13 120.15(19) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 120.37(19) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
N2 C15 C11 115.21(16) . . ?
N2 C15 H15A 108.5 . . ?
C11 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
C11 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2 C16 C17 113.15(16) . . ?
N2 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C22 C17 C18 119.11(19) . . ?
C22 C17 C16 121.05(17) . . ?
C18 C17 C16 119.82(18) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 120.8(2) . . ?
C17 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
N3 C23 N2 116.79(16) . . ?
N3 C23 N4 125.43(16) . . ?
N2 C23 N4 117.78(16) . . ?
N4 C24 N5 130.97(17) . . ?
N4 C24 Cl1 114.42(14) . . ?
N5 C24 Cl1 114.59(14) . . ?
N3 C25 N6 117.06(16) . . ?
N3 C25 N5 125.53(17) . . ?
N6 C25 N5 117.40(16) . . ?
N6 C26 C27 112.81(15) . . ?
N6 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N6 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C32 119.3(2) . . ?
C28 C27 C26 121.0(2) . . ?
C32 C27 C26 119.7(2) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C27 C32 C31 119.8(3) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C38 C33 C34 120.54(18) . . ?
C38 C33 N6 121.37(17) . . ?
C34 C33 N6 118.08(17) . . ?
C35 C34 C33 120.09(18) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 119.78(17) . . ?
C34 C35 N7 118.96(17) . . ?
C36 C35 N7 121.17(16) . . ?
C37 C36 C35 119.55(18) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.88(19) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C33 C38 C37 119.15(18) . . ?
C33 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
N7 C39 C40 114.58(15) . . ?
N7 C39 H39A 108.6 . . ?
C40 C39 H39A 108.6 . . ?
N7 C39 H39B 108.6 . . ?
C40 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C45 117.9(2) . . ?
C41 C40 C39 123.65(17) . . ?
C45 C40 C39 118.40(18) . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C43 C44 C45 120.5(2) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C40 121.1(2) . . ?
C44 C45 H45A 119.4 . . ?
C40 C45 H45A 119.4 . . ?
N10 C46 N8 125.78(16) . . ?
N10 C46 N7 117.85(16) . . ?
N8 C46 N7 116.37(15) . . ?
N9 C47 N8 130.66(17) . . ?
N9 C47 Cl2 114.99(14) . . ?
N8 C47 Cl2 114.34(14) . . ?
N10 C48 N1 116.21(16) . . ?
N10 C48 N9 125.64(16) . . ?
N1 C48 N9 118.14(16) . . ?
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
Cl1 C24 1.749(2) . ?
Cl2 C47 1.7482(19) . ?
N1 C48 1.349(2) . ?
N1 C8 1.459(2) . ?
N1 C7 1.465(2) . ?
N2 C23 1.348(2) . ?
N2 C15 1.458(2) . ?
N2 C16 1.464(2) . ?
N3 C25 1.335(2) . ?
N3 C23 1.339(2) . ?
N4 C24 1.317(2) . ?
N4 C23 1.361(2) . ?
N5 C24 1.315(2) . ?
N5 C25 1.360(2) . ?
N6 C25 1.355(2) . ?
N6 C33 1.444(2) . ?
N6 C26 1.482(2) . ?
N7 C46 1.364(2) . ?
N7 C35 1.437(2) . ?
N7 C39 1.469(2) . ?
N8 C47 1.321(2) . ?
N8 C46 1.353(2) . ?
N9 C47 1.310(2) . ?
N9 C48 1.359(2) . ?
N10 C46 1.331(2) . ?
N10 C48 1.339(2) . ?
C1 C6 1.388(3) . ?
C1 C2 1.391(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.374(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4B 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5B 0.9500 . ?
C6 C7 1.513(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(3) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C9 C10 1.390(3) . ?
C9 C14 1.392(3) . ?
C10 C11 1.394(3) . ?
C10 H10B 0.9500 . ?
C11 C12 1.390(3) . ?
C11 C15 1.517(3) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.514(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.391(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.392(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C26 C27 1.498(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.378(3) . ?
C27 C32 1.390(3) . ?
C28 C29 1.385(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.360(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.356(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.380(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.388(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(3) . ?
C36 C37 1.388(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.514(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.382(3) . ?
C40 C45 1.389(3) . ?
C41 C42 1.388(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C2 C1 C6 C7 -175.52(19) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C4 C5 C6 C7 174.9(2) . . . . ?
C48 N1 C7 C6 113.8(2) . . . . ?
C8 N1 C7 C6 -72.7(2) . . . . ?
C1 C6 C7 N1 -63.3(2) . . . . ?
C5 C6 C7 N1 119.7(2) . . . . ?
C48 N1 C8 C9 74.0(2) . . . . ?
C7 N1 C8 C9 -99.67(19) . . . . ?
N1 C8 C9 C10 -158.52(16) . . . . ?
N1 C8 C9 C14 23.7(3) . . . . ?
C14 C9 C10 C11 1.3(3) . . . . ?
C8 C9 C10 C11 -176.56(16) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C15 176.23(16) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C15 C11 C12 C13 -176.99(18) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C8 C9 C14 C13 177.32(18) . . . . ?
C23 N2 C15 C11 -87.9(2) . . . . ?
C16 N2 C15 C11 94.77(19) . . . . ?
C10 C11 C15 N2 159.74(16) . . . . ?
C12 C11 C15 N2 -22.9(2) . . . . ?
C23 N2 C16 C17 -111.5(2) . . . . ?
C15 N2 C16 C17 65.7(2) . . . . ?
N2 C16 C17 C22 47.0(2) . . . . ?
N2 C16 C17 C18 -134.47(18) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C16 C17 C18 C19 -178.13(18) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C16 C17 C22 C21 178.53(19) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C25 N3 C23 N2 -177.08(16) . . . . ?
C25 N3 C23 N4 2.5(3) . . . . ?
C15 N2 C23 N3 5.4(2) . . . . ?
C16 N2 C23 N3 -177.43(16) . . . . ?
C15 N2 C23 N4 -174.15(16) . . . . ?
C16 N2 C23 N4 3.0(3) . . . . ?
C24 N4 C23 N3 -1.2(3) . . . . ?
C24 N4 C23 N2 178.35(16) . . . . ?
C23 N4 C24 N5 -2.2(3) . . . . ?
C23 N4 C24 Cl1 179.40(13) . . . . ?
C25 N5 C24 N4 3.5(3) . . . . ?
C25 N5 C24 Cl1 -178.04(13) . . . . ?
C23 N3 C25 N6 -179.49(16) . . . . ?
C23 N3 C25 N5 -0.8(3) . . . . ?
C33 N6 C25 N3 3.6(3) . . . . ?
C26 N6 C25 N3 -163.87(18) . . . . ?
C33 N6 C25 N5 -175.17(17) . . . . ?
C26 N6 C25 N5 17.3(3) . . . . ?
C24 N5 C25 N3 -1.8(3) . . . . ?
C24 N5 C25 N6 176.88(16) . . . . ?
C25 N6 C26 C27 -144.99(19) . . . . ?
C33 N6 C26 C27 47.3(3) . . . . ?
N6 C26 C27 C28 76.0(2) . . . . ?
N6 C26 C27 C32 -103.7(2) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?
C26 C27 C28 C29 -179.04(19) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C26 C27 C32 C31 179.66(19) . . . . ?
C30 C31 C32 C27 -0.3(4) . . . . ?
C25 N6 C33 C38 -75.9(2) . . . . ?
C26 N6 C33 C38 92.0(2) . . . . ?
C25 N6 C33 C34 104.9(2) . . . . ?
C26 N6 C33 C34 -87.3(2) . . . . ?
C38 C33 C34 C35 -0.3(3) . . . . ?
N6 C33 C34 C35 178.95(16) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C33 C34 C35 N7 -175.54(15) . . . . ?
C46 N7 C35 C34 -127.82(18) . . . . ?
C39 N7 C35 C34 47.3(2) . . . . ?
C46 N7 C35 C36 55.7(2) . . . . ?
C39 N7 C35 C36 -129.19(18) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
N7 C35 C36 C37 175.96(17) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C34 C33 C38 C37 -0.8(3) . . . . ?
N6 C33 C38 C37 179.93(17) . . . . ?
C36 C37 C38 C33 1.3(3) . . . . ?
C46 N7 C39 C40 75.0(2) . . . . ?
C35 N7 C39 C40 -100.24(19) . . . . ?
N7 C39 C40 C41 3.8(3) . . . . ?
N7 C39 C40 C45 -177.85(17) . . . . ?
C45 C40 C41 C42 -1.3(3) . . . . ?
C39 C40 C41 C42 177.09(19) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C41 C42 C43 C44 2.8(4) . . . . ?
C42 C43 C44 C45 -1.7(4) . . . . ?
C43 C44 C45 C40 -0.9(4) . . . . ?
C41 C40 C45 C44 2.4(3) . . . . ?
C39 C40 C45 C44 -176.1(2) . . . . ?
C48 N10 C46 N8 1.4(3) . . . . ?
C48 N10 C46 N7 -179.09(16) . . . . ?
C47 N8 C46 N10 -2.0(3) . . . . ?
C47 N8 C46 N7 178.46(16) . . . . ?
C35 N7 C46 N10 3.2(3) . . . . ?
C39 N7 C46 N10 -171.86(16) . . . . ?
C35 N7 C46 N8 -177.19(16) . . . . ?
C39 N7 C46 N8 7.7(2) . . . . ?
C48 N9 C47 N8 0.8(3) . . . . ?
C48 N9 C47 Cl2 179.38(13) . . . . ?
C46 N8 C47 N9 0.8(3) . . . . ?
C46 N8 C47 Cl2 -177.77(13) . . . . ?
C46 N10 C48 N1 179.63(16) . . . . ?
C46 N10 C48 N9 0.6(3) . . . . ?
C8 N1 C48 N10 -0.6(3) . . . . ?
C7 N1 C48 N10 172.82(17) . . . . ?
C8 N1 C48 N9 178.49(17) . . . . ?
C7 N1 C48 N9 -8.1(3) . . . . ?
C47 N9 C48 N10 -1.6(3) . . . . ?
C47 N9 C48 N1 179.42(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659212
