#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:29:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180301 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/15/7151518.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_7151518
loop_
_publ_author_name
'Jonathan L. Sessler'
'Julian M. Davis'
'Vladimir Král'
'Thomas Kimbrough'
'Vincent Lynch'
_publ_section_title
;
 Water soluble sapphyrins: potential fluorescent phosphate anion
 sensors
;
_journal_issue                   22
_journal_name_full               'Org. Biomol. Chem.'
_journal_page_first              4113
_journal_page_last               4123
_journal_paper_doi               10.1039/b306964h
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C66 H91 Br2 N5 O2'
_chemical_formula_weight         1146.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.337(2)
_cell_angle_beta                 98.236(1)
_cell_angle_gamma                95.617(1)
_cell_formula_units_Z            2
_cell_length_a                   13.5011(4)
_cell_length_b                   15.4181(4)
_cell_length_c                   16.1110(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3213.69(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18405
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11303
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+1.1690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                7050
_reflns_number_total             11303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306964h.txt
_cod_data_source_block           sappbr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151518
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
Br1 Br 0.44196(4) 0.26678(3) 0.35299(3) 0.03931(18) Uani 1 1 d . . .
Br2 Br 0.66493(4) 0.21756(3) 0.52236(3) 0.03488(18) Uani 1 1 d . . .
N1 N 0.4836(3) 0.3468(3) 0.5696(2) 0.0280(10) Uani 1 1 d . . .
H1N H 0.4968 0.3213 0.5174 0.034 Uiso 1 1 d R . .
N2 N 0.4120(3) 0.1640(3) 0.5155(2) 0.0282(10) Uani 1 1 d . . .
H2N H 0.4670 0.1803 0.4940 0.034 Uiso 1 1 d R . .
N3 N 0.5086(3) 0.0608(3) 0.3533(2) 0.0279(10) Uani 1 1 d . . .
H3N H 0.5087 0.1204 0.3692 0.034 Uiso 1 1 d R . .
N4 N 0.6733(3) 0.2232(3) 0.3146(2) 0.0290(10) Uani 1 1 d . . .
H4N H 0.6347 0.2286 0.3561 0.035 Uiso 1 1 d R . .
N5 N 0.6567(3) 0.4122(2) 0.4629(2) 0.0257(10) Uani 1 1 d . . .
H5N H 0.6308 0.3554 0.4600 0.031 Uiso 1 1 d R . .
C1 C 0.5246(4) 0.4305(3) 0.6164(3) 0.0267(12) Uani 1 1 d . . .
C2 C 0.4856(4) 0.4445(3) 0.6952(3) 0.0290(12) Uani 1 1 d . . .
C3 C 0.4227(4) 0.3681(3) 0.6946(3) 0.0346(13) Uani 1 1 d . . .
C4 C 0.4199(4) 0.3069(3) 0.6124(3) 0.0301(12) Uani 1 1 d . . .
C5 C 0.3715(4) 0.2187(3) 0.5769(3) 0.0316(13) Uani 1 1 d . . .
C6 C 0.2824(4) 0.1688(3) 0.5900(3) 0.0339(13) Uani 1 1 d . . .
C7 C 0.2748(4) 0.0832(3) 0.5387(3) 0.0335(13) Uani 1 1 d . . .
C8 C 0.3567(4) 0.0808(3) 0.4914(3) 0.0291(12) Uani 1 1 d . . .
C9 C 0.3781(4) 0.0071(3) 0.4346(3) 0.0305(12) Uani 1 1 d . . .
H9A H 0.3362 -0.0475 0.4327 0.037 Uiso 1 1 d R . .
C10 C 0.4474(4) -0.0029(3) 0.3788(3) 0.0293(12) Uani 1 1 d . . .
C11 C 0.4695(4) -0.0886(3) 0.3372(3) 0.0313(12) Uani 1 1 d . . .
H11A H 0.4385 -0.1456 0.3421 0.038 Uiso 1 1 d R . .
C12 C 0.5424(4) -0.0758(3) 0.2896(3) 0.0301(12) Uani 1 1 d . . .
H12A H 0.5732 -0.1217 0.2563 0.036 Uiso 1 1 d R . .
C13 C 0.5683(4) 0.0180(3) 0.2974(3) 0.0269(12) Uani 1 1 d . . .
C14 C 0.6389(4) 0.0548(3) 0.2539(3) 0.0314(13) Uani 1 1 d . . .
C15 C 0.6819(4) 0.1433(3) 0.2590(3) 0.0286(12) Uani 1 1 d . . .
C16 C 0.7480(5) 0.1654(4) 0.2044(3) 0.0434(15) Uani 1 1 d . . .
H16A H 0.7683 0.1233 0.1589 0.052 Uiso 1 1 d R . .
C17 C 0.7779(5) 0.2534(4) 0.2267(3) 0.0428(15) Uani 1 1 d . . .
H17A H 0.8236 0.2854 0.1996 0.051 Uiso 1 1 d R . .
C18 C 0.7315(4) 0.2937(3) 0.2960(3) 0.0309(12) Uani 1 1 d . . .
C19 C 0.7459(4) 0.3864(3) 0.3342(3) 0.0281(12) Uani 1 1 d . . .
C20 C 0.7132(4) 0.4383(3) 0.4047(3) 0.0274(12) Uani 1 1 d . . .
C21 C 0.7353(4) 0.5336(3) 0.4324(3) 0.0293(12) Uani 1 1 d . . .
H21A H 0.7707 0.5719 0.4034 0.035 Uiso 1 1 d R . .
C22 C 0.6964(4) 0.5617(3) 0.5048(3) 0.0316(13) Uani 1 1 d . . .
H22A H 0.7015 0.6222 0.5377 0.038 Uiso 1 1 d R . .
C23 C 0.6438(4) 0.4856(3) 0.5243(3) 0.0246(11) Uani 1 1 d . . .
C24 C 0.5910(4) 0.4917(3) 0.5917(3) 0.0278(12) Uani 1 1 d . . .
H24A H 0.6015 0.5503 0.6294 0.033 Uiso 1 1 d R . .
C25 C 0.5177(4) 0.5259(4) 0.7677(3) 0.0415(14) Uani 1 1 d . . .
H25A H 0.4708 0.5272 0.8074 0.050 Uiso 1 1 d R . .
H25B H 0.5153 0.5785 0.7450 0.050 Uiso 1 1 d R . .
C26 C 0.6226(6) 0.5275(5) 0.8159(5) 0.097(3) Uani 1 1 d . . .
H26A H 0.6402 0.5804 0.8617 0.145 Uiso 1 1 d R . .
H26B H 0.6248 0.4754 0.8394 0.145 Uiso 1 1 d R . .
H26C H 0.6696 0.5272 0.7765 0.145 Uiso 1 1 d R . .
C27 C 0.3742(5) 0.3497(4) 0.7694(3) 0.0502(17) Uani 1 1 d . . .
H27C H 0.3548 0.2863 0.7595 0.075 Uiso 1 1 d R . .
H27A H 0.3150 0.3790 0.7740 0.075 Uiso 1 1 d R . .
H27B H 0.4206 0.3693 0.8228 0.075 Uiso 1 1 d R . .
C28 C 0.2047(5) 0.2037(4) 0.6413(4) 0.0515(16) Uani 1 1 d . . .
H28C H 0.1383 0.1811 0.6094 0.077 Uiso 1 1 d R . .
H28A H 0.2139 0.2680 0.6539 0.077 Uiso 1 1 d R . .
H28B H 0.2127 0.1854 0.6949 0.077 Uiso 1 1 d R . .
C29 C 0.1958(4) 0.0052(4) 0.5309(3) 0.0390(14) Uani 1 1 d . . .
H29A H 0.1597 0.0176 0.5783 0.047 Uiso 1 1 d R . .
H29B H 0.2287 -0.0466 0.5348 0.047 Uiso 1 1 d R . .
C30 C 0.1205(5) -0.0162(4) 0.4475(4) 0.0592(18) Uani 1 1 d . . .
H30A H 0.0718 -0.0667 0.4457 0.089 Uiso 1 1 d R . .
H30B H 0.0864 0.0350 0.4438 0.089 Uiso 1 1 d R . .
H30C H 0.1561 -0.0298 0.3999 0.089 Uiso 1 1 d R . .
C31 C 0.6749(4) -0.0149(3) 0.1879(3) 0.0283(12) Uani 1 1 d . . .
C32 C 0.6080(4) -0.0649(3) 0.1158(3) 0.0332(13) Uani 1 1 d . . .
H32A H 0.5385 -0.0549 0.1088 0.040 Uiso 1 1 d R . .
C33 C 0.6400(5) -0.1279(4) 0.0550(3) 0.0428(15) Uani 1 1 d . A .
C34 C 0.7419(5) -0.1377(4) 0.0655(3) 0.0435(15) Uani 1 1 d . . .
H34A H 0.7658 -0.1799 0.0223 0.052 Uiso 1 1 d R . .
C35 C 0.8109(4) -0.0891(4) 0.1359(4) 0.0417(14) Uani 1 1 d . B .
C36 C 0.7749(4) -0.0285(3) 0.1976(3) 0.0364(13) Uani 1 1 d . . .
H36A H 0.8203 0.0036 0.2488 0.044 Uiso 1 1 d R . .
C37 C 0.5649(5) -0.1881(4) -0.0221(3) 0.069(2) Uani 1 1 d D . .
C41 C 0.9231(5) -0.0982(3) 0.1428(3) 0.0559(18) Uani 1 1 d D . .
C38 C 0.4552(6) -0.1637(7) -0.0230(6) 0.071(3) Uani 0.63 1 d PDU A 1
H38A H 0.4479 -0.1389 0.0354 0.106 Uiso 0.63 1 d PR A 1
H38B H 0.4424 -0.1207 -0.0571 0.106 Uiso 0.63 1 d PR A 1
H38C H 0.4079 -0.2170 -0.0460 0.106 Uiso 0.63 1 d PR A 1
C39 C 0.5556(7) -0.2849(5) -0.0082(6) 0.064(3) Uani 0.63 1 d PDU A 1
H39A H 0.5154 -0.2912 0.0353 0.096 Uiso 0.63 1 d PR A 1
H39B H 0.5257 -0.3262 -0.0615 0.096 Uiso 0.63 1 d PR A 1
H39C H 0.6226 -0.2975 0.0096 0.096 Uiso 0.63 1 d PR A 1
C40 C 0.5957(9) -0.1883(9) -0.1075(6) 0.102(5) Uani 0.63 1 d PDU A 1
H40A H 0.5618 -0.1441 -0.1298 0.153 Uiso 0.63 1 d PR A 1
H40B H 0.6674 -0.1719 -0.1002 0.153 Uiso 0.63 1 d PR A 1
H40C H 0.5767 -0.2456 -0.1470 0.153 Uiso 0.63 1 d PR A 1
C38A C 0.5170(15) -0.1198(11) -0.0659(12) 0.098(7) Uani 0.37 1 d PDU A 2
H38D H 0.4753 -0.0934 -0.0265 0.147 Uiso 0.37 1 d PR A 2
H38E H 0.5625 -0.0734 -0.0771 0.147 Uiso 0.37 1 d PR A 2
H38F H 0.4752 -0.1520 -0.1189 0.147 Uiso 0.37 1 d PR A 2
C39A C 0.4851(16) -0.2586(13) -0.0124(19) 0.178(16) Uani 0.37 1 d PDU A 2
H39D H 0.4447 -0.2338 0.0289 0.267 Uiso 0.37 1 d PR A 2
H39E H 0.4418 -0.2921 -0.0642 0.267 Uiso 0.37 1 d PR A 2
H39F H 0.5268 -0.2975 0.0111 0.267 Uiso 0.37 1 d PR A 2
C40A C 0.6316(12) -0.2343(12) -0.0863(9) 0.075(6) Uani 0.37 1 d PDU A 2
H40D H 0.6982 -0.2363 -0.0571 0.113 Uiso 0.37 1 d PR A 2
H40E H 0.6012 -0.2938 -0.1161 0.113 Uiso 0.37 1 d PR A 2
H40F H 0.6358 -0.1974 -0.1271 0.113 Uiso 0.37 1 d PR A 2
C42 C 0.9782(8) -0.0591(7) 0.2381(5) 0.062(3) Uani 0.57 1 d PDU B 3
H42A H 0.9683 -0.1018 0.2726 0.093 Uiso 0.57 1 d PR B 3
H42B H 1.0491 -0.0439 0.2392 0.093 Uiso 0.57 1 d PR B 3
H42C H 0.9498 -0.0061 0.2607 0.093 Uiso 0.57 1 d PR B 3
C43 C 0.9404(9) -0.1987(5) 0.1267(7) 0.069(4) Uani 0.57 1 d PDU B 3
H43A H 0.9095 -0.2295 0.0692 0.104 Uiso 0.57 1 d PR B 3
H43B H 1.0114 -0.2032 0.1345 0.104 Uiso 0.57 1 d PR B 3
H43C H 0.9102 -0.2254 0.1673 0.104 Uiso 0.57 1 d PR B 3
C44 C 0.9744(9) -0.0525(8) 0.0851(6) 0.071(4) Uani 0.57 1 d PDU B 3
H44A H 0.9422 -0.0775 0.0266 0.107 Uiso 0.57 1 d PR B 3
H44B H 0.9693 0.0104 0.0998 0.107 Uiso 0.57 1 d PR B 3
H44C H 1.0443 -0.0613 0.0913 0.107 Uiso 0.57 1 d PR B 3
C42A C 0.9798(14) -0.1152(10) 0.2228(7) 0.083(6) Uani 0.43 1 d PDU B 4
H42D H 0.9862 -0.1776 0.2168 0.125 Uiso 0.43 1 d PR B 4
H42E H 1.0457 -0.0809 0.2362 0.125 Uiso 0.43 1 d PR B 4
H42F H 0.9425 -0.0960 0.2683 0.125 Uiso 0.43 1 d PR B 4
C43A C 0.9658(11) -0.0041(6) 0.1312(9) 0.060(5) Uani 0.43 1 d PDU B 4
H43D H 0.9462 -0.0029 0.0719 0.090 Uiso 0.43 1 d PR B 4
H43E H 0.9388 0.0426 0.1672 0.090 Uiso 0.43 1 d PR B 4
H43F H 1.0381 0.0048 0.1457 0.090 Uiso 0.43 1 d PR B 4
C44A C 0.9445(13) -0.1641(8) 0.0624(7) 0.078(5) Uani 0.43 1 d PDU B 4
H44D H 0.8902 -0.1691 0.0154 0.117 Uiso 0.43 1 d PR B 4
H44E H 1.0072 -0.1452 0.0458 0.117 Uiso 0.43 1 d PR B 4
H44F H 0.9471 -0.2213 0.0766 0.117 Uiso 0.43 1 d PR B 4
C45 C 0.8121(4) 0.4407(3) 0.2898(3) 0.0294(12) Uani 1 1 d . . .
C46 C 0.7778(4) 0.4438(3) 0.2042(3) 0.0362(13) Uani 1 1 d . . .
H46A H 0.7131 0.4120 0.1754 0.043 Uiso 1 1 d R . .
C47 C 0.8373(4) 0.4903(4) 0.1599(3) 0.0415(15) Uani 1 1 d . . .
C48 C 0.9298(4) 0.5363(4) 0.2046(3) 0.0395(14) Uani 1 1 d . . .
H48A H 0.9717 0.5683 0.1746 0.047 Uiso 1 1 d R . .
C49 C 0.9648(4) 0.5367(3) 0.2912(3) 0.0328(13) Uani 1 1 d . . .
C50 C 0.9049(4) 0.4870(3) 0.3309(3) 0.0292(12) Uani 1 1 d . . .
H50A H 0.9290 0.4832 0.3889 0.035 Uiso 1 1 d R . .
C51 C 0.8062(5) 0.4865(5) 0.0641(4) 0.062(2) Uani 1 1 d . . .
C52 C 0.8200(6) 0.5799(5) 0.0465(4) 0.091(3) Uani 1 1 d . . .
H52A H 0.8891 0.6068 0.0644 0.136 Uiso 1 1 d R . .
H52B H 0.7997 0.5779 -0.0136 0.136 Uiso 1 1 d R . .
H52C H 0.7779 0.6148 0.0796 0.136 Uiso 1 1 d R . .
C53 C 0.8730(7) 0.4278(6) 0.0148(4) 0.103(3) Uani 1 1 d . . .
H53A H 0.9423 0.4538 0.0336 0.154 Uiso 1 1 d R . .
H53B H 0.8639 0.3698 0.0275 0.154 Uiso 1 1 d R . .
H53C H 0.8554 0.4219 -0.0462 0.154 Uiso 1 1 d R . .
C54 C 0.6949(6) 0.4462(7) 0.0318(4) 0.104(3) Uani 1 1 d . . .
H54A H 0.6864 0.3863 0.0402 0.156 Uiso 1 1 d R . .
H54B H 0.6535 0.4819 0.0650 0.156 Uiso 1 1 d R . .
H54C H 0.6753 0.4450 -0.0281 0.156 Uiso 1 1 d R . .
C55 C 1.0647(4) 0.5942(4) 0.3375(3) 0.0377(14) Uani 1 1 d . . .
C56 C 1.1530(4) 0.5671(4) 0.2903(4) 0.0563(17) Uani 1 1 d . . .
H56A H 1.1392 0.5718 0.2314 0.084 Uiso 1 1 d R . .
H56B H 1.2141 0.6053 0.3190 0.084 Uiso 1 1 d R . .
H56C H 1.1605 0.5062 0.2920 0.084 Uiso 1 1 d R . .
C57 C 1.0556(5) 0.6928(4) 0.3405(4) 0.0515(17) Uani 1 1 d . . .
H57A H 1.0388 0.7015 0.2832 0.077 Uiso 1 1 d R . .
H57B H 1.0033 0.7102 0.3727 0.077 Uiso 1 1 d R . .
H57C H 1.1185 0.7287 0.3683 0.077 Uiso 1 1 d R . .
C58 C 1.0910(4) 0.5852(4) 0.4314(4) 0.0508(17) Uani 1 1 d . . .
H58A H 1.0377 0.6026 0.4623 0.076 Uiso 1 1 d R . .
H58B H 1.0992 0.5241 0.4315 0.076 Uiso 1 1 d R . .
H58C H 1.1528 0.6232 0.4586 0.076 Uiso 1 1 d 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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C4 N1 C1 110.9(4) . . ?
C4 N1 H1N 124.3 . . ?
C1 N1 H1N 124.7 . . ?
C8 N2 C5 110.2(4) . . ?
C8 N2 H2N 124.7 . . ?
C5 N2 H2N 125.1 . . ?
C10 N3 C13 109.6(4) . . ?
C10 N3 H3N 125.2 . . ?
C13 N3 H3N 125.2 . . ?
C15 N4 C18 110.2(4) . . ?
C15 N4 H4N 124.8 . . ?
C18 N4 H4N 125.0 . . ?
C23 N5 C20 110.6(4) . . ?
C23 N5 H5N 124.8 . . ?
C20 N5 H5N 124.5 . . ?
N1 C1 C24 126.9(5) . . ?
N1 C1 C2 107.0(4) . . ?
C24 C1 C2 126.1(4) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 C25 127.6(5) . . ?
C1 C2 C25 124.1(5) . . ?
C2 C3 C4 106.8(5) . . ?
C2 C3 C27 125.9(5) . . ?
C4 C3 C27 127.1(5) . . ?
N1 C4 C5 120.4(5) . . ?
N1 C4 C3 107.1(4) . . ?
C5 C4 C3 132.3(5) . . ?
N2 C5 C4 118.9(5) . . ?
N2 C5 C6 107.5(4) . . ?
C4 C5 C6 133.6(5) . . ?
C7 C6 C5 107.3(5) . . ?
C7 C6 C28 125.3(5) . . ?
C5 C6 C28 127.1(5) . . ?
C6 C7 C8 107.7(4) . . ?
C6 C7 C29 128.0(5) . . ?
C8 C7 C29 124.3(5) . . ?
N2 C8 C9 126.5(5) . . ?
N2 C8 C7 107.2(4) . . ?
C9 C8 C7 126.2(5) . . ?
C8 C9 C10 132.4(5) . . ?
C8 C9 H9A 113.9 . . ?
C10 C9 H9A 113.7 . . ?
C9 C10 N3 130.6(5) . . ?
C9 C10 C11 122.5(4) . . ?
N3 C10 C11 106.9(4) . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 H11A 125.6 . . ?
C10 C11 H11A 126.1 . . ?
C11 C12 C13 109.3(5) . . ?
C11 C12 H12A 126.3 . . ?
C13 C12 H12A 124.4 . . ?
N3 C13 C14 129.8(4) . . ?
N3 C13 C12 105.9(4) . . ?
C14 C13 C12 124.3(5) . . ?
C13 C14 C15 133.0(5) . . ?
C13 C14 C31 113.2(4) . . ?
C15 C14 C31 113.9(4) . . ?
N4 C15 C16 106.0(4) . . ?
N4 C15 C14 130.8(5) . . ?
C16 C15 C14 123.1(5) . . ?
C17 C16 C15 108.9(5) . . ?
C17 C16 H16A 126.0 . . ?
C15 C16 H16A 125.1 . . ?
C16 C17 C18 110.0(5) . . ?
C16 C17 H17A 125.5 . . ?
C18 C17 H17A 124.5 . . ?
N4 C18 C19 130.7(5) . . ?
N4 C18 C17 104.8(4) . . ?
C19 C18 C17 124.5(5) . . ?
C20 C19 C18 133.6(5) . . ?
C20 C19 C45 113.5(4) . . ?
C18 C19 C45 112.9(4) . . ?
N5 C20 C19 129.9(4) . . ?
N5 C20 C21 105.4(4) . . ?
C19 C20 C21 124.7(5) . . ?
C22 C21 C20 109.3(4) . . ?
C22 C21 H21A 125.2 . . ?
C20 C21 H21A 125.5 . . ?
C21 C22 C23 108.3(4) . . ?
C21 C22 H22A 126.9 . . ?
C23 C22 H22A 124.8 . . ?
C24 C23 N5 130.6(4) . . ?
C24 C23 C22 123.1(4) . . ?
N5 C23 C22 106.4(4) . . ?
C23 C24 C1 133.3(5) . . ?
C23 C24 H24A 113.4 . . ?
C1 C24 H24A 113.4 . . ?
C2 C25 C26 112.8(5) . . ?
C2 C25 H25A 108.8 . . ?
C26 C25 H25A 108.9 . . ?
C2 C25 H25B 109.0 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 108.9 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C27 H27C 108.3 . . ?
C3 C27 H27A 111.1 . . ?
H27C C27 H27A 108.6 . . ?
C3 C27 H27B 111.1 . . ?
H27C C27 H27B 108.6 . . ?
H27A C27 H27B 109.0 . . ?
C6 C28 H28C 109.9 . . ?
C6 C28 H28A 109.7 . . ?
H28C C28 H28A 109.7 . . ?
C6 C28 H28B 109.6 . . ?
H28C C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C7 C29 C30 113.9(4) . . ?
C7 C29 H29A 108.9 . . ?
C30 C29 H29A 108.6 . . ?
C7 C29 H29B 108.6 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 108.9 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.2(5) . . ?
C36 C31 C14 120.3(4) . . ?
C32 C31 C14 120.5(5) . . ?
C33 C32 C31 121.0(5) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.1 . . ?
C32 C33 C34 118.1(5) . . ?
C32 C33 C37 121.4(5) . . ?
C34 C33 C37 120.5(5) . . ?
C35 C34 C33 122.6(5) . . ?
C35 C34 H34A 118.4 . . ?
C33 C34 H34A 119.0 . . ?
C34 C35 C36 117.5(5) . . ?
C34 C35 C41 121.0(5) . . ?
C36 C35 C41 121.4(5) . . ?
C31 C36 C35 121.4(5) . . ?
C31 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C40 C37 C39A 121.1(13) . . ?
C40 C37 C38A 67.4(8) . . ?
C39A C37 C38A 110.6(7) . . ?
C40 C37 C33 113.7(7) . . ?
C39A C37 C33 123.2(13) . . ?
C38A C37 C33 102.7(9) . . ?
C40 C37 C39 109.5(5) . . ?
C39A C37 C39 41.0(9) . . ?
C38A C37 C39 147.2(9) . . ?
C33 C37 C39 107.8(5) . . ?
C40 C37 C38 109.9(5) . . ?
C39A C37 C38 62.6(9) . . ?
C38A C37 C38 52.7(8) . . ?
C33 C37 C38 111.9(5) . . ?
C39 C37 C38 103.5(5) . . ?
C40 C37 C40A 37.5(6) . . ?
C39A C37 C40A 108.1(7) . . ?
C38A C37 C40A 104.9(6) . . ?
C33 C37 C40A 105.8(8) . . ?
C39 C37 C40A 78.2(8) . . ?
C38 C37 C40A 139.3(8) . . ?
C44 C41 C42A 121.6(10) . . ?
C44 C41 C35 113.3(7) . . ?
C42A C41 C35 120.2(9) . . ?
C44 C41 C44A 67.1(6) . . ?
C42A C41 C44A 110.4(6) . . ?
C35 C41 C44A 111.2(7) . . ?
C44 C41 C43 110.5(6) . . ?
C42A C41 C43 70.7(6) . . ?
C35 C41 C43 111.1(6) . . ?
C44A C41 C43 48.2(6) . . ?
C44 C41 C43A 36.7(6) . . ?
C42A C41 C43A 109.2(6) . . ?
C35 C41 C43A 100.4(7) . . ?
C44A C41 C43A 103.7(6) . . ?
C43 C41 C43A 143.4(8) . . ?
C44 C41 C42 108.6(6) . . ?
C42A C41 C42 32.1(6) . . ?
C35 C41 C42 110.0(6) . . ?
C44A C41 C42 136.3(8) . . ?
C43 C41 C42 102.7(5) . . ?
C43A C41 C42 82.5(6) . . ?
C37 C38 H38A 107.8 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.2 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38 H38D 95.0 . . ?
H38A C38 H38D 85.6 . . ?
H38B C38 H38D 36.1 . . ?
H38C C38 H38D 144.9 . . ?
C37 C38 H39D 83.8 . . ?
H38A C38 H39D 67.1 . . ?
H38B C38 H39D 164.4 . . ?
H38C C38 H39D 60.1 . . ?
H38D C38 H39D 150.6 . . ?
C37 C39 H39A 111.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 107.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39F 122.1 . . ?
H39A C39 H39F 15.6 . . ?
H39B C39 H39F 94.4 . . ?
H39C C39 H39F 112.9 . . ?
C37 C40 H40A 106.4 . . ?
C37 C40 H40B 110.0 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 111.9 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C40 H40F 138.0 . . ?
H40A C40 H40F 110.7 . . ?
H40B C40 H40F 38.8 . . ?
H40C C40 H40F 73.0 . . ?
C37 C38A H38B 109.0 . . ?
C37 C38A H40A 89.8 . . ?
H38B C38A H40A 135.3 . . ?
C37 C38A H38D 103.7 . . ?
H38B C38A H38D 38.0 . . ?
H40A C38A H38D 166.4 . . ?
C37 C38A H38E 116.6 . . ?
H38B C38A H38E 130.3 . . ?
H40A C38A H38E 64.9 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 107.9 . . ?
H38B C38A H38F 72.1 . . ?
H40A C38A H38F 63.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H38C 92.5 . . ?
C37 C39A H39A 109.1 . . ?
H38C C39A H39A 149.2 . . ?
C37 C39A H39B 92.3 . . ?
H38C C39A H39B 123.2 . . ?
H39A C39A H39B 78.9 . . ?
C37 C39A H39D 110.9 . . ?
H38C C39A H39D 66.1 . . ?
H39A C39A H39D 85.3 . . ?
H39B C39A H39D 155.2 . . ?
C37 C39A H39E 116.9 . . ?
H38C C39A H39E 63.2 . . ?
H39A C39A H39E 120.7 . . ?
H39B C39A H39E 64.4 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 100.1 . . ?
H38C C39A H39F 167.3 . . ?
H39A C39A H39F 24.2 . . ?
H39B C39A H39F 55.9 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40B 96.9 . . ?
C37 C40A H40C 98.6 . . ?
H40B C40A H40C 89.7 . . ?
C37 C40A H40D 111.3 . . ?
H40B C40A H40D 83.9 . . ?
H40C C40A H40D 149.9 . . ?
C37 C40A H40E 111.7 . . ?
H40B C40A H40E 139.8 . . ?
H40C C40A H40E 59.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 105.3 . . ?
H40B C40A H40F 32.9 . . ?
H40C C40A H40F 57.2 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.0 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 107.9 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42E 101.5 . . ?
H42A C42 H42E 84.0 . . ?
H42B C42 H42E 32.9 . . ?
H42C C42 H42E 140.0 . . ?
C41 C42 H42F 101.3 . . ?
H42A C42 H42F 22.2 . . ?
H42B C42 H42F 131.2 . . ?
H42C C42 H42F 94.6 . . ?
H42E C42 H42F 105.7 . . ?
C41 C43 H43A 109.8 . . ?
C41 C43 H43B 110.1 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 108.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C43 H42D 85.5 . . ?
H43A C43 H42D 164.0 . . ?
H43B C43 H42D 67.7 . . ?
H43C C43 H42D 59.3 . . ?
C41 C43 H44F 114.4 . . ?
H43A C43 H44F 31.5 . . ?
H43B C43 H44F 79.2 . . ?
H43C C43 H44F 129.9 . . ?
H42D C43 H44F 145.9 . . ?
C41 C44 H44A 108.9 . . ?
C41 C44 H44B 109.7 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.9 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C44 H43D 115.6 . . ?
H44A C44 H43D 79.6 . . ?
H44B C44 H43D 30.5 . . ?
H44C C44 H43D 127.4 . . ?
C41 C44 H43F 97.1 . . ?
H44A C44 H43F 153.9 . . ?
H44B C44 H43F 56.9 . . ?
H44C C44 H43F 62.3 . . ?
H43D C44 H43F 86.8 . . ?
C41 C44 H44E 87.2 . . ?
H44A C44 H44E 66.9 . . ?
H44B C44 H44E 162.6 . . ?
H44C C44 H44E 59.0 . . ?
H43D C44 H44E 144.4 . . ?
H43F C44 H44E 118.7 . . ?
C41 C42A H42A 128.9 . . ?
C41 C42A H42B 96.5 . . ?
H42A C42A H42B 90.5 . . ?
C41 C42A H42D 111.4 . . ?
H42A C42A H42D 100.7 . . ?
H42B C42A H42D 131.1 . . ?
C41 C42A H42E 109.8 . . ?
H42A C42A H42E 94.5 . . ?
H42B C42A H42E 21.6 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 107.1 . . ?
H42A C42A H42F 22.3 . . ?
H42B C42A H42F 98.7 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H44B 132.5 . . ?
C41 C43A H44C 80.6 . . ?
H44B C43A H44C 79.2 . . ?
C41 C43A H43D 107.8 . . ?
H44B C43A H43D 26.5 . . ?
H44C C43A H43D 81.0 . . ?
C41 C43A H43E 110.7 . . ?
H44B C43A H43E 102.5 . . ?
H44C C43A H43E 160.2 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.9 . . ?
H44B C43A H43F 89.0 . . ?
H44C C43A H43F 50.7 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H43A 102.8 . . ?
C41 C44A H44A 80.6 . . ?
H43A C44A H44A 152.3 . . ?
C41 C44A H44D 109.1 . . ?
H43A C44A H44D 86.6 . . ?
H44A C44A H44D 66.7 . . ?
C41 C44A H44E 112.1 . . ?
H43A C44A H44E 132.9 . . ?
H44A C44A H44E 66.9 . . ?
H44D C44A H44E 109.5 . . ?
C41 C44A H44F 107.2 . . ?
H43A C44A H44F 27.0 . . ?
H44A C44A H44F 172.2 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C50 C45 C46 119.0(5) . . ?
C50 C45 C19 122.1(4) . . ?
C46 C45 C19 119.0(4) . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.4 . . ?
C48 C47 C46 117.6(5) . . ?
C48 C47 C51 120.5(5) . . ?
C46 C47 C51 121.7(5) . . ?
C47 C48 C49 122.7(5) . . ?
C47 C48 H48A 118.4 . . ?
C49 C48 H48A 118.9 . . ?
C50 C49 C48 117.3(5) . . ?
C50 C49 C55 123.3(4) . . ?
C48 C49 C55 119.3(5) . . ?
C49 C50 C45 122.4(5) . . ?
C49 C50 H50A 118.9 . . ?
C45 C50 H50A 118.7 . . ?
C53 C51 C52 109.4(6) . . ?
C53 C51 C47 107.8(6) . . ?
C52 C51 C47 110.9(5) . . ?
C53 C51 C54 109.1(6) . . ?
C52 C51 C54 108.1(6) . . ?
C47 C51 C54 111.5(5) . . ?
C51 C52 H52A 110.7 . . ?
C51 C52 H52B 111.1 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 106.6 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.2 . . ?
C51 C53 H53B 107.9 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 111.2 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 108.5 . . ?
C51 C54 H54B 108.6 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 111.3 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C49 109.5(4) . . ?
C57 C55 C58 107.3(5) . . ?
C49 C55 C58 111.8(4) . . ?
C57 C55 C56 109.0(5) . . ?
C49 C55 C56 111.0(5) . . ?
C58 C55 C56 108.2(5) . . ?
C55 C56 H56A 110.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 108.2 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 110.2 . . ?
C55 C57 H57B 108.7 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.8 . . ?
C55 C58 H58B 109.3 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.3 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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
N1 C4 1.357(6) . ?
N1 C1 1.365(6) . ?
N1 H1N 0.8999 . ?
N2 C8 1.367(6) . ?
N2 C5 1.370(6) . ?
N2 H2N 0.9003 . ?
N3 C10 1.388(6) . ?
N3 C13 1.397(6) . ?
N3 H3N 0.9000 . ?
N4 C15 1.385(6) . ?
N4 C18 1.389(6) . ?
N4 H4N 0.9001 . ?
N5 C23 1.377(6) . ?
N5 C20 1.389(6) . ?
N5 H5N 0.9001 . ?
C1 C24 1.396(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.381(7) . ?
C2 C25 1.499(7) . ?
C3 C4 1.446(7) . ?
C3 C27 1.516(7) . ?
C4 C5 1.411(7) . ?
C5 C6 1.428(7) . ?
C6 C7 1.386(7) . ?
C6 C28 1.498(8) . ?
C7 C8 1.429(7) . ?
C7 C29 1.498(7) . ?
C8 C9 1.382(7) . ?
C9 C10 1.385(7) . ?
C9 H9A 0.9599 . ?
C10 C11 1.428(7) . ?
C11 C12 1.355(7) . ?
C11 H11A 0.9600 . ?
C12 C13 1.429(7) . ?
C12 H12A 0.9601 . ?
C13 C14 1.405(7) . ?
C14 C15 1.411(7) . ?
C14 C31 1.512(7) . ?
C15 C16 1.408(7) . ?
C16 C17 1.333(7) . ?
C16 H16A 0.9598 . ?
C17 C18 1.417(7) . ?
C17 H17A 0.9601 . ?
C18 C19 1.412(7) . ?
C19 C20 1.395(7) . ?
C19 C45 1.518(7) . ?
C20 C21 1.430(7) . ?
C21 C22 1.351(7) . ?
C21 H21A 0.9598 . ?
C22 C23 1.428(7) . ?
C22 H22A 0.9600 . ?
C23 C24 1.374(7) . ?
C24 H24A 0.9601 . ?
C25 C26 1.509(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9603 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27A 0.9599 . ?
C27 H27B 0.9601 . ?
C28 H28C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C29 C30 1.517(8) . ?
C29 H29A 0.9599 . ?
C29 H29B 0.9603 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9601 . ?
C30 H30C 0.9599 . ?
C31 C36 1.378(7) . ?
C31 C32 1.393(6) . ?
C32 C33 1.373(7) . ?
C32 H32A 0.9601 . ?
C33 C34 1.390(8) . ?
C33 C37 1.548(8) . ?
C34 C35 1.383(8) . ?
C34 H34A 0.9600 . ?
C35 C36 1.389(8) . ?
C35 C41 1.526(8) . ?
C36 H36A 0.9600 . ?
C37 C40 1.492(7) . ?
C37 C39A 1.503(8) . ?
C37 C38A 1.532(8) . ?
C37 C39 1.552(7) . ?
C37 C38 1.562(7) . ?
C37 C40A 1.570(8) . ?
C41 C44 1.486(7) . ?
C41 C42A 1.488(8) . ?
C41 C44A 1.548(8) . ?
C41 C43 1.562(7) . ?
C41 C43A 1.567(8) . ?
C41 C42 1.570(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9601 . ?
C38 H38D 1.1055 . ?
C38 H39D 1.5100 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9601 . ?
C39 H39F 0.5747 . ?
C40 H40A 0.9599 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9599 . ?
C40 H40F 0.6759 . ?
C38A H38B 1.0364 . ?
C38A H40A 1.2742 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H38C 1.3817 . ?
C39A H39A 1.0599 . ?
C39A H39B 1.3773 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9599 . ?
C39A H39F 0.9600 . ?
C40A H40B 1.1142 . ?
C40A H40C 1.1093 . ?
C40A H40D 0.9599 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9602 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42E 1.0051 . ?
C42 H42F 0.9609 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9599 . ?
C43 H43C 0.9599 . ?
C43 H42D 1.4475 . ?
C43 H44F 0.8298 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9601 . ?
C44 H44C 0.9599 . ?
C44 H43D 0.9390 . ?
C44 H43F 1.3093 . ?
C44 H44E 1.5667 . ?
C42A H42A 0.8266 . ?
C42A H42B 1.3245 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A H44B 0.6020 . ?
C43A H44C 1.5652 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H43A 1.1047 . ?
C44A H44A 1.5652 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9601 . ?
C44A H44F 0.9600 . ?
C45 C50 1.380(7) . ?
C45 C46 1.402(7) . ?
C46 C47 1.393(7) . ?
C46 H46A 0.9601 . ?
C47 C48 1.389(7) . ?
C47 C51 1.527(7) . ?
C48 C49 1.407(7) . ?
C48 H48A 0.9601 . ?
C49 C50 1.373(7) . ?
C49 C55 1.534(7) . ?
C50 H50A 0.9600 . ?
C51 C53 1.525(11) . ?
C51 C52 1.525(9) . ?
C51 C54 1.539(9) . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9601 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9599 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9601 . ?
C54 H54A 0.9601 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9599 . ?
C55 C57 1.529(7) . ?
C55 C58 1.541(7) . ?
C55 C56 1.548(8) . ?
C56 H56A 0.9599 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9599 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9601 . ?
C58 H58A 0.9601 . ?
C58 H58B 0.9601 . ?
C58 H58C 0.9600 . ?
