#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024825.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_7024825
loop_
_publ_author_name
'Dittrich, Birger'
'Harrowfield, Jack M.'
'Koutsantonis, George A.'
'Nealon, Gareth L.'
'Skelton, Brian W.'
_publ_section_title
;
 Long tailed cage amines: Synthesis, metal complexation, and structure.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3433
_journal_page_last               3448
_journal_paper_doi               10.1039/b921930g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C15 H39 N7, 4(Cl),7/4(H2 O)'
_chemical_formula_sum            'C15 H43.67 Cl4 N7 O2.33'
_chemical_formula_weight         501.37
_chemical_name_common            6((CH3)(NH2)sar).24HCl.14(H2O)
_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_date             2009-06-10T19:58:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   20.116(5)
_cell_length_b                   16.196(4)
_cell_length_c                   45.918(11)
_cell_measurement_reflns_used    6106
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.18
_cell_volume                     14738(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            93467
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         0.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1636
_refine_ls_number_reflns         25982
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+91.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                18999
_reflns_number_total             25982
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b921930g.txt
_cod_data_source_block           gnhcl
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               7024825
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
Cl1 Cl 0.48397(7) 0.42091(8) 0.42883(3) 0.0237(3) Uani 1 1 d .
Cl2 Cl 0.67969(7) -0.08120(8) 0.40101(3) 0.0258(3) Uani 1 1 d .
Cl3 Cl 0.47160(7) 0.70547(9) 0.46739(3) 0.0247(3) Uani 1 1 d .
Cl4 Cl 1.30572(7) 0.80364(9) 0.63414(3) 0.0235(3) Uani 1 1 d .
Cl5 Cl 0.35134(7) 0.55449(8) 0.49695(3) 0.0258(3) Uani 1 1 d .
Cl6 Cl 0.33476(7) 0.07181(8) 0.34661(3) 0.0241(3) Uani 1 1 d .
Cl7 Cl 0.65005(7) 0.40705(9) 0.75938(3) 0.0273(3) Uani 1 1 d .
Cl8 Cl 0.18335(7) 0.42703(8) 0.52404(3) 0.0209(3) Uani 1 1 d .
Cl9 Cl 0.50804(7) 0.94967(8) 0.32260(3) 0.0264(3) Uani 1 1 d .
Cl10 Cl 1.15922(7) 0.40981(9) 0.76220(3) 0.0265(3) Uani 1 1 d .
Cl11 Cl 0.98625(8) 0.93961(8) 0.30824(3) 0.0280(3) Uani 1 1 d .
Cl12 Cl 0.63914(7) 0.79465(10) 0.30111(3) 0.0283(3) Uani 1 1 d .
Cl13 Cl 0.81385(8) 1.05583(9) 0.33068(4) 0.0339(4) Uani 1 1 d .
Cl14 Cl 1.14500(7) 0.82653(9) 0.30331(3) 0.0247(3) Uani 1 1 d .
Cl15 Cl 0.39301(8) -0.02849(10) 0.45627(3) 0.0346(4) Uani 1 1 d .
Cl16 Cl 0.77543(8) 0.47728(10) 0.37439(3) 0.0330(4) Uani 1 1 d .
Cl17 Cl 0.04362(7) 0.52628(9) 0.46045(3) 0.0252(3) Uani 1 1 d .
Cl18 Cl 0.13174(7) 0.00771(9) 0.37139(3) 0.0240(3) Uani 1 1 d .
Cl19 Cl -0.00545(8) 0.44071(9) 0.35510(3) 0.0336(4) Uani 1 1 d .
Cl20 Cl 0.81053(7) 0.74342(11) 0.63633(3) 0.0346(4) Uani 1 1 d .
Cl21 Cl 0.97081(8) 0.77726(9) 0.46061(3) 0.0294(3) Uani 1 1 d .
Cl22 Cl 0.58231(9) 0.53960(11) 0.29315(4) 0.0430(4) Uani 1 1 d .
Cl23 Cl 0.17589(12) -0.05789(12) 0.47494(5) 0.0636(6) Uani 1 1 d .
Cl25 Cl 0.22553(11) 0.56812(13) 0.32914(4) 0.0403(7) Uani 0.816(5) 1 d P
Cl26 Cl 0.2993(8) 0.5677(7) 0.3230(2) 0.073(6) Uani 0.184(5) 1 d P
N10 N 0.2547(2) 0.9064(3) 0.35478(11) 0.0214(10) Uani 1 1 d .
H10A H 0.2402 0.9134 0.3723 0.032 Uiso 1 1 calc R
H10B H 0.2195 0.8906 0.3407 0.032 Uiso 1 1 calc R
H10C H 0.2719 0.9549 0.3493 0.032 Uiso 1 1 calc R
C11 C 0.3090(3) 0.8406(3) 0.35812(12) 0.0179(12) Uani 1 1 d .
C12A C 0.3684(3) 0.8643(3) 0.38195(12) 0.0190(12) Uani 1 1 d .
H12A H 0.3508 0.892 0.3983 0.023 Uiso 1 1 calc R
H12B H 0.3916 0.8132 0.39 0.023 Uiso 1 1 calc R
N13A N 0.4182(2) 0.9192(3) 0.37162(10) 0.0169(10) Uani 1 1 d .
H13A H 0.3964 0.9656 0.3633 0.02 Uiso 1 1 calc R
H13B H 0.4363 0.8924 0.3571 0.02 Uiso 1 1 calc R
C14A C 0.4744(3) 0.9451(3) 0.39566(12) 0.0183(11) Uani 1 1 d .
H14A H 0.4558 0.9797 0.4101 0.022 Uiso 1 1 calc R
H14B H 0.507 0.9792 0.387 0.022 Uiso 1 1 calc R
C15A C 0.5111(3) 0.8720(3) 0.41154(12) 0.0192(12) Uani 1 1 d .
H15A H 0.5503 0.8916 0.4259 0.023 Uiso 1 1 calc R
H15B H 0.4804 0.8419 0.4226 0.023 Uiso 1 1 calc R
N16A N 0.5340(2) 0.8166(3) 0.39014(10) 0.0174(10) Uani 1 1 d D
C17A C 0.5663(3) 0.7406(3) 0.40394(12) 0.0198(12) Uani 1 1 d .
H17A H 0.5515 0.7318 0.4232 0.024 Uiso 1 1 calc R
H17B H 0.6159 0.7486 0.4079 0.024 Uiso 1 1 calc R
C12B C 0.3294(3) 0.8295(3) 0.32727(12) 0.0193(12) Uani 1 1 d .
H12C H 0.2916 0.8047 0.3134 0.023 Uiso 1 1 calc R
H12D H 0.3401 0.8839 0.3193 0.023 Uiso 1 1 calc R
N13B N 0.3884(2) 0.7758(3) 0.33032(10) 0.0208(10) Uani 1 1 d D
C14B C 0.4156(3) 0.7622(4) 0.30323(12) 0.0266(14) Uani 1 1 d .
H14C H 0.4305 0.8151 0.2957 0.032 Uiso 1 1 calc R
H14D H 0.3806 0.7378 0.2878 0.032 Uiso 1 1 calc R
C15B C 0.4750(3) 0.7034(4) 0.31071(12) 0.0297(14) Uani 1 1 d .
H15C H 0.4589 0.6496 0.317 0.036 Uiso 1 1 calc R
H15D H 0.4956 0.694 0.2929 0.036 Uiso 1 1 calc R
N16B N 0.5264(2) 0.7383(3) 0.33481(10) 0.0243(11) Uani 1 1 d .
H16A H 0.5047 0.7705 0.3467 0.029 Uiso 1 1 calc R
H16B H 0.5546 0.7722 0.3264 0.029 Uiso 1 1 calc R
C17B C 0.5693(3) 0.6751(4) 0.35407(12) 0.0236(13) Uani 1 1 d .
H17C H 0.6171 0.6925 0.3566 0.028 Uiso 1 1 calc R
H17D H 0.5654 0.6213 0.3437 0.028 Uiso 1 1 calc R
C12C C 0.2747(3) 0.7625(3) 0.36849(12) 0.0183(12) Uani 1 1 d .
H12E H 0.2586 0.7749 0.3872 0.022 Uiso 1 1 calc R
H12F H 0.235 0.7479 0.3535 0.022 Uiso 1 1 calc R
N13C N 0.3209(2) 0.6921(3) 0.37301(10) 0.0198(10) Uani 1 1 d D
C14C C 0.3354(3) 0.6618(4) 0.40365(13) 0.0249(13) Uani 1 1 d .
H14E H 0.2924 0.648 0.4103 0.03 Uiso 1 1 calc R
H14F H 0.3575 0.7063 0.4166 0.03 Uiso 1 1 calc R
C15C C 0.3807(3) 0.5860(4) 0.40686(15) 0.0297(14) Uani 1 1 d .
H15E H 0.3743 0.5557 0.4249 0.036 Uiso 1 1 calc R
H15F H 0.3663 0.5492 0.3897 0.036 Uiso 1 1 calc R
N16C N 0.4549(2) 0.6047(3) 0.40880(10) 0.0215(10) Uani 1 1 d .
H16C H 0.4675 0.6417 0.424 0.026 Uiso 1 1 calc R
H16D H 0.4788 0.5568 0.4137 0.026 Uiso 1 1 calc R
C17C C 0.4752(3) 0.6394(3) 0.38126(12) 0.0196(12) Uani 1 1 d .
H17E H 0.4474 0.6889 0.3751 0.023 Uiso 1 1 calc R
H17F H 0.4651 0.598 0.3653 0.023 Uiso 1 1 calc R
C18 C 0.5498(3) 0.6633(3) 0.38479(12) 0.0198(12) Uani 1 1 d .
C19 C 0.5955(3) 0.5937(3) 0.39949(13) 0.0248(13) Uani 1 1 d .
H19A H 0.5898 0.588 0.4202 0.037 Uiso 1 1 calc R
H19B H 0.6427 0.607 0.3987 0.037 Uiso 1 1 calc R
H19C H 0.5833 0.5417 0.389 0.037 Uiso 1 1 calc R
N20 N 0.7471(2) 0.8903(3) 0.34605(10) 0.0195(10) Uani 1 1 d .
H20A H 0.7309 0.9007 0.363 0.029 Uiso 1 1 calc R
H20B H 0.7137 0.8684 0.3323 0.029 Uiso 1 1 calc R
H20C H 0.762 0.9381 0.339 0.029 Uiso 1 1 calc R
C21 C 0.8051(3) 0.8295(3) 0.35243(12) 0.0178(11) Uani 1 1 d .
C22A C 0.8624(3) 0.8664(3) 0.37463(12) 0.0199(12) Uani 1 1 d .
H22A H 0.8427 0.8976 0.3896 0.024 Uiso 1 1 calc R
H22B H 0.8895 0.8208 0.385 0.024 Uiso 1 1 calc R
N23A N 0.9080(2) 0.9221(3) 0.36172(10) 0.0190(10) Uani 1 1 d .
H23A H 0.8827 0.9637 0.3517 0.023 Uiso 1 1 calc R
H23B H 0.9273 0.8927 0.3482 0.023 Uiso 1 1 calc R
C24A C 0.9630(3) 0.9600(3) 0.38371(13) 0.0236(13) Uani 1 1 d .
H24A H 0.9426 0.9934 0.3979 0.028 Uiso 1 1 calc R
H24B H 0.9899 0.9975 0.3733 0.028 Uiso 1 1 calc R
C25A C 1.0091(3) 0.8958(3) 0.40044(12) 0.0211(12) Uani 1 1 d .
H25A H 1.047 0.9237 0.4134 0.025 Uiso 1 1 calc R
H25B H 0.9838 0.8633 0.4132 0.025 Uiso 1 1 calc R
N26A N 1.0361(2) 0.8400(3) 0.37996(10) 0.0199(10) Uani 1 1 d D
C27A C 1.0780(3) 0.7734(3) 0.39557(13) 0.0225(12) Uani 1 1 d .
H27A H 1.0704 0.7713 0.4163 0.027 Uiso 1 1 calc R
H27B H 1.1261 0.7868 0.3959 0.027 Uiso 1 1 calc R
C22B C 0.8258(3) 0.8111(3) 0.32231(12) 0.0191(12) Uani 1 1 d .
H22C H 0.7895 0.7797 0.3098 0.023 Uiso 1 1 calc R
H22D H 0.8321 0.8637 0.3121 0.023 Uiso 1 1 calc R
N23B N 0.8887(2) 0.7633(3) 0.32614(10) 0.0197(10) Uani 1 1 d D
C24B C 0.9126(3) 0.7446(4) 0.29844(12) 0.0212(12) Uani 1 1 d .
H24C H 0.9207 0.7963 0.2881 0.025 Uiso 1 1 calc R
H24D H 0.8785 0.7115 0.2853 0.025 Uiso 1 1 calc R
C25B C 0.9777(3) 0.6962(4) 0.30643(13) 0.0254(13) Uani 1 1 d .
H25C H 0.968 0.6417 0.3145 0.03 Uiso 1 1 calc R
H25D H 0.9975 0.6866 0.2884 0.03 Uiso 1 1 calc R
N26B N 1.0273(2) 0.7416(3) 0.32873(10) 0.0190(10) Uani 1 1 d .
H26A H 1.0038 0.7742 0.3399 0.023 Uiso 1 1 calc R
H26B H 1.0522 0.7761 0.3188 0.023 Uiso 1 1 calc R
C27B C 1.0756(3) 0.6876(4) 0.34946(12) 0.0227(13) Uani 1 1 d .
H27C H 1.1222 0.7066 0.3492 0.027 Uiso 1 1 calc R
H27D H 1.0718 0.6302 0.3419 0.027 Uiso 1 1 calc R
C22C C 0.7773(3) 0.7530(3) 0.36613(12) 0.0175(11) Uani 1 1 d .
H22E H 0.7598 0.7696 0.3841 0.021 Uiso 1 1 calc R
H22F H 0.7392 0.7299 0.3519 0.021 Uiso 1 1 calc R
N23C N 0.8289(2) 0.6893(3) 0.37383(10) 0.0174(10) Uani 1 1 d D
C24C C 0.8477(3) 0.6726(3) 0.40540(12) 0.0208(12) Uani 1 1 d .
H24E H 0.8079 0.6512 0.413 0.025 Uiso 1 1 calc R
H24F H 0.8617 0.7248 0.4159 0.025 Uiso 1 1 calc R
C25C C 0.9049(3) 0.6105(4) 0.41196(13) 0.0225(13) Uani 1 1 d .
H25E H 0.9041 0.586 0.4317 0.027 Uiso 1 1 calc R
H25F H 0.8963 0.5654 0.3972 0.027 Uiso 1 1 calc R
N26C N 0.9745(2) 0.6443(3) 0.41163(10) 0.0200(10) Uani 1 1 d .
H26C H 0.9791 0.6932 0.422 0.024 Uiso 1 1 calc R
H26D H 1.0056 0.6078 0.4214 0.024 Uiso 1 1 calc R
C27C C 0.9905(3) 0.6594(3) 0.38165(12) 0.0201(12) Uani 1 1 d .
H27E H 0.9593 0.702 0.3717 0.024 Uiso 1 1 calc R
H27F H 0.9822 0.608 0.37 0.024 Uiso 1 1 calc R
C28 C 1.0632(3) 0.6877(3) 0.38152(12) 0.0197(12) Uani 1 1 d .
C29 C 1.1146(3) 0.6256(4) 0.39804(13) 0.0249(13) Uani 1 1 d .
H29A H 1.1145 0.6293 0.4193 0.037 Uiso 1 1 calc R
H29B H 1.1598 0.6386 0.3941 0.037 Uiso 1 1 calc R
H29C H 1.1022 0.5695 0.3912 0.037 Uiso 1 1 calc R
N30 N 0.4137(2) 0.8848(3) 0.68382(10) 0.0174(10) Uani 1 1 d .
H30A H 0.4312 0.9321 0.6775 0.026 Uiso 1 1 calc R
H30B H 0.3975 0.895 0.7008 0.026 Uiso 1 1 calc R
H30C H 0.3796 0.8664 0.6697 0.026 Uiso 1 1 calc R
C31 C 0.4683(3) 0.8198(3) 0.68960(12) 0.0171(11) Uani 1 1 d .
C32A C 0.5259(3) 0.8490(3) 0.71379(11) 0.0170(11) Uani 1 1 d .
H32A H 0.5064 0.8808 0.7287 0.02 Uiso 1 1 calc R
H32B H 0.5488 0.8 0.7238 0.02 Uiso 1 1 calc R
N33A N 0.5769(2) 0.9009(3) 0.70281(9) 0.0161(9) Uani 1 1 d .
H33A H 0.5556 0.9463 0.6935 0.019 Uiso 1 1 calc R
H33B H 0.595 0.8713 0.689 0.019 Uiso 1 1 calc R
C34A C 0.6335(3) 0.9299(3) 0.72632(12) 0.0210(12) Uani 1 1 d .
H34A H 0.6148 0.9648 0.7407 0.025 Uiso 1 1 calc R
H34B H 0.665 0.9642 0.7171 0.025 Uiso 1 1 calc R
C35A C 0.6719(3) 0.8583(4) 0.74250(12) 0.0234(13) Uani 1 1 d .
H35A H 0.7102 0.8796 0.757 0.028 Uiso 1 1 calc R
H35B H 0.6417 0.8269 0.7534 0.028 Uiso 1 1 calc R
N36A N 0.6973(2) 0.8035(3) 0.72135(11) 0.0229(11) Uani 1 1 d D
C37A C 0.7315(3) 0.7305(4) 0.73667(13) 0.0264(13) Uani 1 1 d .
H37A H 0.7186 0.7256 0.7565 0.032 Uiso 1 1 calc R
H37B H 0.7809 0.7389 0.7395 0.032 Uiso 1 1 calc R
C32B C 0.4913(3) 0.8043(3) 0.65965(11) 0.0188(12) Uani 1 1 d .
H32C H 0.4545 0.7771 0.6459 0.023 Uiso 1 1 calc R
H32D H 0.5014 0.8576 0.6508 0.023 Uiso 1 1 calc R
N33B N 0.5512(2) 0.7520(3) 0.66383(10) 0.0200(10) Uani 1 1 d D
C34B C 0.5777(3) 0.7352(4) 0.63657(12) 0.0243(13) Uani 1 1 d .
H34C H 0.5928 0.7872 0.6284 0.029 Uiso 1 1 calc R
H34D H 0.5423 0.71 0.6216 0.029 Uiso 1 1 calc R
C35B C 0.6366(3) 0.6765(4) 0.64429(13) 0.0239(13) Uani 1 1 d .
H35C H 0.6205 0.6236 0.6514 0.029 Uiso 1 1 calc R
H35D H 0.6565 0.6651 0.6264 0.029 Uiso 1 1 calc R
N36B N 0.6891(2) 0.7131(3) 0.66780(10) 0.0211(10) Uani 1 1 d .
H36A H 0.6677 0.7481 0.679 0.025 Uiso 1 1 calc R
H36B H 0.7174 0.7447 0.6587 0.025 Uiso 1 1 calc R
C37B C 0.7320(3) 0.6543(4) 0.68858(13) 0.0293(14) Uani 1 1 d .
H37C H 0.7798 0.6717 0.6905 0.035 Uiso 1 1 calc R
H37D H 0.7282 0.5985 0.6797 0.035 Uiso 1 1 calc R
C32C C 0.4354(3) 0.7430(3) 0.70094(13) 0.0206(12) Uani 1 1 d .
H32E H 0.4174 0.7579 0.719 0.025 Uiso 1 1 calc R
H32F H 0.3969 0.7253 0.6858 0.025 Uiso 1 1 calc R
N33C N 0.4822(2) 0.6742(3) 0.70763(10) 0.0195(10) Uani 1 1 d D
C34C C 0.4987(3) 0.6503(4) 0.73877(12) 0.0240(13) Uani 1 1 d .
H34E H 0.4566 0.6375 0.7462 0.029 Uiso 1 1 calc R
H34F H 0.5209 0.6973 0.7504 0.029 Uiso 1 1 calc R
C35C C 0.5454(3) 0.5753(4) 0.74324(14) 0.0257(13) Uani 1 1 d .
H35E H 0.5395 0.5472 0.7618 0.031 Uiso 1 1 calc R
H35F H 0.5315 0.5362 0.7268 0.031 Uiso 1 1 calc R
N36C N 0.6193(2) 0.5954(3) 0.74479(11) 0.0294(12) Uani 1 1 d .
H36C H 0.6314 0.6337 0.7596 0.035 Uiso 1 1 calc R
H36D H 0.6439 0.5483 0.7502 0.035 Uiso 1 1 calc R
C37C C 0.6392(3) 0.6277(4) 0.71743(13) 0.0251(13) Uani 1 1 d .
H37E H 0.6123 0.678 0.7114 0.03 Uiso 1 1 calc R
H37F H 0.6271 0.5862 0.7016 0.03 Uiso 1 1 calc R
C38 C 0.7137(3) 0.6490(3) 0.71958(12) 0.0200(12) Uani 1 1 d .
C39 C 0.7588(3) 0.5813(4) 0.73601(13) 0.0260(13) Uani 1 1 d .
H39A H 0.7525 0.5795 0.7567 0.039 Uiso 1 1 calc R
H39B H 0.8062 0.5935 0.7352 0.039 Uiso 1 1 calc R
H39C H 0.7465 0.5278 0.7267 0.039 Uiso 1 1 calc R
N40 N 0.9190(3) 0.8943(3) 0.68725(12) 0.0343(13) Uani 1 1 d .
H40A H 0.9377 0.9434 0.6834 0.051 Uiso 1 1 calc R
H40B H 0.8993 0.8994 0.7036 0.051 Uiso 1 1 calc R
H40C H 0.8872 0.8796 0.6715 0.051 Uiso 1 1 calc R
C41 C 0.9730(3) 0.8289(3) 0.69259(12) 0.0209(12) Uani 1 1 d .
C42A C 1.0262(3) 0.8526(3) 0.71931(12) 0.0237(13) Uani 1 1 d .
H42A H 1.0036 0.8839 0.7334 0.028 Uiso 1 1 calc R
H42B H 1.0444 0.8013 0.7294 0.028 Uiso 1 1 calc R
N43A N 1.0834(2) 0.9023(3) 0.71274(10) 0.0231(11) Uani 1 1 d .
H43A H 1.0669 0.9511 0.7041 0.028 Uiso 1 1 calc R
H43B H 1.1036 0.8743 0.6992 0.028 Uiso 1 1 calc R
C44A C 1.1361(3) 0.9221(4) 0.73909(14) 0.0316(15) Uani 1 1 d .
H44A H 1.1144 0.9492 0.7544 0.038 Uiso 1 1 calc R
H44B H 1.1691 0.9614 0.7332 0.038 Uiso 1 1 calc R
C45A C 1.1729(3) 0.8457(4) 0.75212(13) 0.0275(14) Uani 1 1 d .
H45A H 1.2088 0.8616 0.7688 0.033 Uiso 1 1 calc R
H45B H 1.141 0.8086 0.7599 0.033 Uiso 1 1 calc R
N46A N 1.2029(2) 0.8024(3) 0.72965(11) 0.0228(11) Uani 1 1 d D
C47A C 1.2367(3) 0.7250(3) 0.74087(12) 0.0214(12) Uani 1 1 d .
H47A H 1.2235 0.7113 0.7601 0.026 Uiso 1 1 calc R
H47B H 1.2861 0.7338 0.7443 0.026 Uiso 1 1 calc R
C42B C 0.9998(3) 0.8231(4) 0.66357(12) 0.0218(12) Uani 1 1 d .
H42C H 0.9647 0.7987 0.6482 0.026 Uiso 1 1 calc R
H42D H 1.01 0.8792 0.657 0.026 Uiso 1 1 calc R
N43B N 1.0608(2) 0.7724(3) 0.66694(10) 0.0197(10) Uani 1 1 d D
C44B C 1.0903(3) 0.7669(4) 0.64007(12) 0.0245(13) Uani 1 1 d .
H44C H 1.1055 0.8221 0.6347 0.029 Uiso 1 1 calc R
H44D H 1.0563 0.7462 0.6235 0.029 Uiso 1 1 calc R
C45B C 1.1494(3) 0.7084(4) 0.64597(12) 0.0231(13) Uani 1 1 d .
H45C H 1.1331 0.6525 0.65 0.028 Uiso 1 1 calc R
H45D H 1.171 0.7049 0.6282 0.028 Uiso 1 1 calc R
N46B N 1.2002(2) 0.7367(3) 0.67181(10) 0.0222(10) Uani 1 1 d .
H46A H 1.1781 0.7665 0.6843 0.027 Uiso 1 1 calc R
H46B H 1.23 0.7719 0.665 0.027 Uiso 1 1 calc R
C47B C 1.2401(3) 0.6690(4) 0.68946(12) 0.0234(13) Uani 1 1 d .
H47C H 1.2884 0.6844 0.6928 0.028 Uiso 1 1 calc R
H47D H 1.235 0.6177 0.6776 0.028 Uiso 1 1 calc R
C42C C 0.9395(3) 0.7488(3) 0.70116(12) 0.0206(12) Uani 1 1 d .
H42E H 0.9213 0.7579 0.7196 0.025 Uiso 1 1 calc R
H42F H 0.9014 0.7339 0.6854 0.025 Uiso 1 1 calc R
N43C N 0.9885(2) 0.6811(3) 0.70547(10) 0.0176(10) Uani 1 1 d D
C44C C 0.9988(3) 0.6420(3) 0.73455(12) 0.0220(12) Uani 1 1 d .
H44E H 0.9548 0.623 0.7389 0.026 Uiso 1 1 calc R
H44F H 1.0172 0.6832 0.7497 0.026 Uiso 1 1 calc R
C45C C 1.0469(3) 0.5688(3) 0.73632(13) 0.0237(13) Uani 1 1 d .
H45E H 1.0391 0.5328 0.7528 0.028 Uiso 1 1 calc R
H45F H 1.0355 0.5363 0.7179 0.028 Uiso 1 1 calc R
N46C N 1.1207(2) 0.5899(3) 0.74070(10) 0.0204(10) Uani 1 1 d .
H46C H 1.1307 0.6239 0.7569 0.024 Uiso 1 1 calc R
H46D H 1.1452 0.5421 0.7449 0.024 Uiso 1 1 calc R
C47C C 1.1435(3) 0.6313(3) 0.71497(11) 0.0169(11) Uani 1 1 d .
H47E H 1.118 0.6835 0.7107 0.02 Uiso 1 1 calc R
H47F H 1.1321 0.5953 0.6974 0.02 Uiso 1 1 calc R
C48 C 1.2193(3) 0.6510(3) 0.71954(12) 0.0201(12) Uani 1 1 d .
C49 C 1.2624(3) 0.5776(4) 0.73255(14) 0.0290(14) Uani 1 1 d .
H49A H 1.2553 0.5678 0.7529 0.044 Uiso 1 1 calc R
H49B H 1.3101 0.5898 0.7326 0.044 Uiso 1 1 calc R
H49C H 1.2492 0.5284 0.7206 0.044 Uiso 1 1 calc R
N50 N 0.4212(2) 0.3864(3) 0.48503(10) 0.0180(10) Uani 1 1 d .
H50A H 0.4394 0.3955 0.4685 0.027 Uiso 1 1 calc R
H50B H 0.4535 0.3662 0.4996 0.027 Uiso 1 1 calc R
H50C H 0.4049 0.4347 0.4911 0.027 Uiso 1 1 calc R
C51 C 0.3645(3) 0.3247(3) 0.47821(12) 0.0162(11) Uani 1 1 d .
C52A C 0.3069(3) 0.3611(3) 0.45587(12) 0.0182(12) Uani 1 1 d .
H52A H 0.3265 0.3937 0.4412 0.022 Uiso 1 1 calc R
H52B H 0.2809 0.3151 0.4452 0.022 Uiso 1 1 calc R
N53A N 0.2598(2) 0.4146(3) 0.46880(9) 0.0172(10) Uani 1 1 d .
H53A H 0.2841 0.4565 0.4791 0.021 Uiso 1 1 calc R
H53B H 0.2408 0.3839 0.4821 0.021 Uiso 1 1 calc R
C54A C 0.2042(3) 0.4519(3) 0.44694(12) 0.0214(12) Uani 1 1 d .
H54A H 0.2241 0.4873 0.4331 0.026 Uiso 1 1 calc R
H54B H 0.1762 0.4874 0.4576 0.026 Uiso 1 1 calc R
C55A C 0.1597(3) 0.3869(3) 0.42945(12) 0.0223(12) Uani 1 1 d .
H55A H 0.1212 0.4141 0.4167 0.027 Uiso 1 1 calc R
H55B H 0.1859 0.3566 0.4165 0.027 Uiso 1 1 calc R
N56A N 0.1344(2) 0.3289(3) 0.44929(10) 0.0200(10) Uani 1 1 d D
C57A C 0.0931(3) 0.2627(4) 0.43312(13) 0.0239(13) Uani 1 1 d .
H57A H 0.1001 0.2629 0.4123 0.029 Uiso 1 1 calc R
H57B H 0.0449 0.2746 0.4332 0.029 Uiso 1 1 calc R
C52B C 0.3439(3) 0.3027(3) 0.50814(11) 0.0179(12) Uani 1 1 d .
H52C H 0.3807 0.2713 0.5204 0.022 Uiso 1 1 calc R
H52D H 0.3363 0.3539 0.5188 0.022 Uiso 1 1 calc R
N53B N 0.2821(2) 0.2529(3) 0.50329(10) 0.0188(10) Uani 1 1 d D
C54B C 0.2592(3) 0.2270(4) 0.53030(12) 0.0217(12) Uani 1 1 d .
H54C H 0.249 0.2758 0.5417 0.026 Uiso 1 1 calc R
H54D H 0.2947 0.1942 0.5428 0.026 Uiso 1 1 calc R
C55B C 0.1966(3) 0.1755(4) 0.52133(13) 0.0246(13) Uani 1 1 d .
H55C H 0.2083 0.1241 0.5117 0.029 Uiso 1 1 calc R
H55D H 0.1777 0.1601 0.5391 0.029 Uiso 1 1 calc R
N56B N 0.1447(2) 0.2230(3) 0.50032(10) 0.0208(10) Uani 1 1 d .
H56A H 0.1669 0.2591 0.4899 0.025 Uiso 1 1 calc R
H56B H 0.1196 0.2539 0.5112 0.025 Uiso 1 1 calc R
C57B C 0.0969(3) 0.1715(4) 0.47847(12) 0.0226(13) Uani 1 1 d .
H57C H 0.0502 0.1898 0.4789 0.027 Uiso 1 1 calc R
H57D H 0.1007 0.1131 0.485 0.027 Uiso 1 1 calc R
C52C C 0.3941(3) 0.2506(3) 0.46366(12) 0.0175(11) Uani 1 1 d .
H52E H 0.4117 0.2699 0.446 0.021 Uiso 1 1 calc R
H52F H 0.4323 0.2274 0.4777 0.021 Uiso 1 1 calc R
N53C N 0.3439(2) 0.1854(3) 0.45485(10) 0.0178(10) Uani 1 1 d D
C54C C 0.3245(3) 0.1732(3) 0.42328(12) 0.0198(12) Uani 1 1 d .
H54E H 0.3648 0.1568 0.4149 0.024 Uiso 1 1 calc R
H54F H 0.3077 0.2261 0.414 0.024 Uiso 1 1 calc R
C55C C 0.2702(3) 0.1077(4) 0.41560(13) 0.0252(13) Uani 1 1 d .
H55E H 0.2726 0.086 0.3956 0.03 Uiso 1 1 calc R
H55F H 0.2805 0.0614 0.4297 0.03 Uiso 1 1 calc R
N56C N 0.1992(2) 0.1361(3) 0.41598(10) 0.0209(10) Uani 1 1 d .
H56C H 0.1917 0.184 0.4051 0.025 Uiso 1 1 calc R
H56D H 0.1699 0.0969 0.4068 0.025 Uiso 1 1 calc R
C57C C 0.1834(3) 0.1517(4) 0.44618(12) 0.0210(12) Uani 1 1 d .
H57E H 0.2133 0.1962 0.4557 0.025 Uiso 1 1 calc R
H57F H 0.1937 0.1011 0.4582 0.025 Uiso 1 1 calc R
C58 C 0.1098(3) 0.1763(3) 0.44626(12) 0.0192(12) Uani 1 1 d .
C59 C 0.0598(3) 0.1144(4) 0.42896(13) 0.0270(14) Uani 1 1 d .
H59A H 0.0597 0.1208 0.4077 0.04 Uiso 1 1 calc R
H59B H 0.0144 0.1251 0.4331 0.04 Uiso 1 1 calc R
H59C H 0.0734 0.058 0.435 0.04 Uiso 1 1 calc R
N60 N 0.9015(2) 0.4100(3) 0.46717(10) 0.0214(10) Uani 1 1 d .
H60A H 0.8825 0.4577 0.4722 0.032 Uiso 1 1 calc R
H60B H 0.9121 0.4153 0.4488 0.032 Uiso 1 1 calc R
H60C H 0.9397 0.3994 0.4804 0.032 Uiso 1 1 calc R
C61 C 0.8526(3) 0.3401(3) 0.46732(12) 0.0193(12) Uani 1 1 d .
C62A C 0.7897(3) 0.3552(3) 0.44408(12) 0.0170(11) Uani 1 1 d .
H62A H 0.8037 0.378 0.4261 0.02 Uiso 1 1 calc R
H62B H 0.7671 0.3016 0.4387 0.02 Uiso 1 1 calc R
N63A N 0.7404(2) 0.4125(3) 0.45396(10) 0.0182(10) Uani 1 1 d .
H63A H 0.7623 0.4605 0.4606 0.022 Uiso 1 1 calc R
H63B H 0.7243 0.389 0.4696 0.022 Uiso 1 1 calc R
C64A C 0.6815(3) 0.4334(3) 0.43007(12) 0.0204(12) Uani 1 1 d .
H64A H 0.6495 0.4689 0.4385 0.024 Uiso 1 1 calc R
H64B H 0.6979 0.465 0.4143 0.024 Uiso 1 1 calc R
C65A C 0.6453(3) 0.3572(3) 0.41695(12) 0.0208(12) Uani 1 1 d .
H65A H 0.6046 0.3733 0.4028 0.025 Uiso 1 1 calc R
H65B H 0.6752 0.3253 0.4061 0.025 Uiso 1 1 calc R
N66A N 0.6257(2) 0.3057(3) 0.44038(10) 0.0178(10) Uani 1 1 d D
C67A C 0.5951(3) 0.2268(3) 0.42920(12) 0.0190(12) Uani 1 1 d .
H67A H 0.6082 0.2148 0.4098 0.023 Uiso 1 1 calc R
H67B H 0.5454 0.2323 0.4261 0.023 Uiso 1 1 calc R
C62B C 0.8364(3) 0.3337(3) 0.49881(13) 0.0221(12) Uani 1 1 d .
H62C H 0.8762 0.3121 0.5124 0.027 Uiso 1 1 calc R
H62D H 0.8259 0.3892 0.5058 0.027 Uiso 1 1 calc R
N63B N 0.7788(2) 0.2786(3) 0.49895(10) 0.0203(10) Uani 1 1 d D
C64B C 0.7544(3) 0.2719(4) 0.52696(12) 0.0220(12) Uani 1 1 d .
H64C H 0.7395 0.3266 0.533 0.026 Uiso 1 1 calc R
H64D H 0.7909 0.2515 0.5426 0.026 Uiso 1 1 calc R
C65B C 0.6961(3) 0.2123(3) 0.52275(12) 0.0215(12) Uani 1 1 d .
H65C H 0.7122 0.1568 0.5182 0.026 Uiso 1 1 calc R
H65D H 0.6774 0.2084 0.5413 0.026 Uiso 1 1 calc R
N66B N 0.6421(2) 0.2400(3) 0.49815(9) 0.0170(10) Uani 1 1 d .
H66A H 0.6619 0.2703 0.485 0.02 Uiso 1 1 calc R
H66B H 0.6133 0.2747 0.5059 0.02 Uiso 1 1 calc R
C67B C 0.6006(3) 0.1719(3) 0.48128(12) 0.0199(12) Uani 1 1 d .
H67C H 0.5523 0.1869 0.4792 0.024 Uiso 1 1 calc R
H67D H 0.6075 0.1207 0.4932 0.024 Uiso 1 1 calc R
C62C C 0.8891(3) 0.2619(3) 0.45848(13) 0.0229(13) Uani 1 1 d .
H62E H 0.9023 0.2709 0.4389 0.028 Uiso 1 1 calc R
H62F H 0.9308 0.2528 0.473 0.028 Uiso 1 1 calc R
N63C N 0.8464(2) 0.1885(3) 0.45721(10) 0.0204(10) Uani 1 1 d D
C64C C 0.8306(3) 0.1505(4) 0.42804(13) 0.0244(13) Uani 1 1 d .
H64E H 0.8731 0.1339 0.4215 0.029 Uiso 1 1 calc R
H64F H 0.8078 0.1915 0.4137 0.029 Uiso 1 1 calc R
C65C C 0.7855(3) 0.0754(3) 0.42811(14) 0.0256(13) Uani 1 1 d .
H65E H 0.8003 0.0439 0.4466 0.031 Uiso 1 1 calc R
H65F H 0.7913 0.0392 0.4114 0.031 Uiso 1 1 calc R
N66C N 0.7111(2) 0.0963(3) 0.42576(10) 0.0183(10) Uani 1 1 d .
H66C H 0.6992 0.1321 0.4102 0.022 Uiso 1 1 calc R
H66D H 0.6864 0.0487 0.4215 0.022 Uiso 1 1 calc R
C67C C 0.6924(3) 0.1344(3) 0.45306(12) 0.0169(11) Uani 1 1 d .
H67E H 0.7181 0.1863 0.4575 0.02 Uiso 1 1 calc R
H67F H 0.7059 0.0964 0.4699 0.02 Uiso 1 1 calc R
C68 C 0.6165(3) 0.1534(3) 0.45030(12) 0.0188(12) Uani 1 1 d .
C69 C 0.5734(3) 0.0783(4) 0.43900(13) 0.0245(13) Uani 1 1 d .
H69A H 0.5756 0.0692 0.4181 0.037 Uiso 1 1 calc R
H69B H 0.5265 0.0882 0.4412 0.037 Uiso 1 1 calc R
H69C H 0.5906 0.0294 0.4505 0.037 Uiso 1 1 calc R
O1 O 0.6237(3) 0.4206(3) 0.34384(12) 0.0537(14) Uani 1 1 d .
O2 O 0.03071(19) 0.3585(2) 0.49235(9) 0.0263(9) Uani 1 1 d .
O3 O 0.2486(3) 0.8980(3) 0.42008(9) 0.0422(12) Uani 1 1 d .
O4 O 0.9465(3) 0.0798(4) 0.50024(17) 0.086(2) Uani 1 1 d .
O5 O 0.7482(2) 0.5494(4) 0.61784(10) 0.0543(15) Uani 1 1 d .
O6 O 0.1299(3) 0.4415(4) 0.68030(14) 0.0696(18) Uani 1 1 d .
O7 O 0.2685(3) 0.4056(3) 0.67801(12) 0.0593(15) Uani 1 1 d .
O8 O 0.5448(3) 0.9080(4) 0.49335(14) 0.0754(18) Uani 1 1 d .
O9 O 0.0793(3) 1.0247(4) 0.54924(15) 0.080(2) Uani 1 1 d .
O10 O 0.7025(10) 0.9662(11) 0.4985(3) 0.053(5) Uani 0.5 1 d P
O10' O 0.6827(9) 0.9448(11) 0.4877(3) 0.043(4) Uani 0.5 1 d P
O11 O 0.5137(6) 0.5404(6) 0.6578(2) 0.031(3) Uani 0.5 1 d P
O11' O 0.5075(6) 0.5640(7) 0.6434(3) 0.036(3) Uani 0.5 1 d P
O12 O 1.0882(4) 0.5984(5) 0.5924(2) 0.0315(14) Uani 0.5 1 d P
O12' O 1.0363(4) 0.5953(5) 0.5842(2) 0.0315(14) Uani 0.5 1 d P
O13 O 0.9218(3) 0.4909(4) 0.69567(14) 0.0557(19) Uani 0.816(5) 1 d P
O13' O 0.8761(16) 0.4710(19) 0.6946(6) 0.052(8) Uiso 0.184(5) 1 d P
O14 O 0.6348(4) 0.4331(4) 0.68932(14) 0.059(2) Uani 0.816(5) 1 d P
O14' O 0.8753(13) 0.5804(16) 0.6507(6) 0.046(7) Uiso 0.184(5) 1 d P
H16E H 0.564(3) 0.843(4) 0.3837(16) 0.055 Uiso 1 1 d D
H13F H 0.381(4) 0.732(3) 0.3390(15) 0.055 Uiso 1 1 d D
H13G H 0.302(4) 0.654(4) 0.3637(15) 0.055 Uiso 1 1 d D
H26E H 1.056(3) 0.872(4) 0.3701(15) 0.055 Uiso 1 1 d D
H23F H 0.882(4) 0.718(3) 0.3341(16) 0.055 Uiso 1 1 d D
H23G H 0.813(4) 0.647(3) 0.3660(16) 0.055 Uiso 1 1 d D
H36E H 0.724(3) 0.831(4) 0.7134(16) 0.055 Uiso 1 1 d D
H33F H 0.545(4) 0.706(3) 0.6715(16) 0.055 Uiso 1 1 d D
H33G H 0.468(4) 0.633(3) 0.6986(15) 0.055 Uiso 1 1 d D
H46E H 1.227(3) 0.834(4) 0.7211(15) 0.055 Uiso 1 1 d D
H43F H 1.050(4) 0.725(3) 0.6717(16) 0.055 Uiso 1 1 d D
H43G H 0.973(4) 0.642(4) 0.6947(14) 0.055 Uiso 1 1 d D
H56E H 0.111(3) 0.350(4) 0.4600(15) 0.055 Uiso 1 1 d D
H53F H 0.291(4) 0.211(3) 0.4933(15) 0.055 Uiso 1 1 d D
H53G H 0.361(4) 0.144(3) 0.4644(15) 0.055 Uiso 1 1 d D
H66E H 0.599(3) 0.334(4) 0.4472(16) 0.055 Uiso 1 1 d D
H63F H 0.791(4) 0.232(3) 0.4944(16) 0.055 Uiso 1 1 d D
H63G H 0.866(3) 0.159(4) 0.4701(13) 0.055 Uiso 1 1 d 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O14 Cl26 Cl25 168.8(8) 3_666
C11 N10 H10A 109.5 .
C11 N10 H10B 109.5 .
H10A N10 H10B 109.5 .
C11 N10 H10C 109.5 .
H10A N10 H10C 109.5 .
H10B N10 H10C 109.5 .
N10 C11 C12A 111.0(4) .
N10 C11 C12B 106.8(4) .
C12A C11 C12B 112.8(4) .
N10 C11 C12C 104.7(4) .
C12A C11 C12C 108.6(4) .
C12B C11 C12C 112.8(4) .
N13A C12A C11 114.4(4) .
N13A C12A H12A 108.7 .
C11 C12A H12A 108.7 .
N13A C12A H12B 108.7 .
C11 C12A H12B 108.7 .
H12A C12A H12B 107.6 .
C12A N13A C14A 113.6(4) .
C12A N13A H13A 108.8 .
C14A N13A H13A 108.8 .
C12A N13A H13B 108.8 .
C14A N13A H13B 108.8 .
H13A N13A H13B 107.7 .
N13A C14A C15A 112.3(4) .
N13A C14A H14A 109.1 .
C15A C14A H14A 109.1 .
N13A C14A H14B 109.1 .
C15A C14A H14B 109.1 .
H14A C14A H14B 107.9 .
N16A C15A C14A 109.8(4) .
N16A C15A H15A 109.7 .
C14A C15A H15A 109.7 .
N16A C15A H15B 109.7 .
C14A C15A H15B 109.7 .
H15A C15A H15B 108.2 .
C15A N16A C17A 112.8(4) .
C15A N16A H16E 104(5) .
C17A N16A H16E 107(5) .
N16A C17A C18 113.4(4) .
N16A C17A H17A 108.9 .
C18 C17A H17A 108.9 .
N16A C17A H17B 108.9 .
C18 C17A H17B 108.9 .
H17A C17A H17B 107.7 .
N13B C12B C11 108.7(4) .
N13B C12B H12C 110 .
C11 C12B H12C 110 .
N13B C12B H12D 110 .
C11 C12B H12D 110 .
H12C C12B H12D 108.3 .
C12B N13B C14B 115.2(4) .
C12B N13B H13F 110(5) .
C14B N13B H13F 114(5) .
N13B C14B C15B 107.3(4) .
N13B C14B H14C 110.3 .
C15B C14B H14C 110.3 .
N13B C14B H14D 110.3 .
C15B C14B H14D 110.3 .
H14C C14B H14D 108.5 .
N16B C15B C14B 110.5(5) .
N16B C15B H15C 109.6 .
C14B C15B H15C 109.6 .
N16B C15B H15D 109.6 .
C14B C15B H15D 109.6 .
H15C C15B H15D 108.1 .
C15B N16B C17B 115.4(5) .
C15B N16B H16A 108.4 .
C17B N16B H16A 108.4 .
C15B N16B H16B 108.4 .
C17B N16B H16B 108.4 .
H16A N16B H16B 107.5 .
N16B C17B C18 114.1(4) .
N16B C17B H17C 108.7 .
C18 C17B H17C 108.7 .
N16B C17B H17D 108.7 .
C18 C17B H17D 108.7 .
H17C C17B H17D 107.6 .
N13C C12C C11 112.0(4) .
N13C C12C H12E 109.2 .
C11 C12C H12E 109.2 .
N13C C12C H12F 109.2 .
C11 C12C H12F 109.2 .
H12E C12C H12F 107.9 .
C12C N13C C14C 114.3(4) .
C12C N13C H13G 107(6) .
C14C N13C H13G 104(6) .
N13C C14C C15C 112.2(5) .
N13C C14C H14E 109.2 .
C15C C14C H14E 109.2 .
N13C C14C H14F 109.2 .
C15C C14C H14F 109.2 .
H14E C14C H14F 107.9 .
N16C C15C C14C 114.4(5) .
N16C C15C H15E 108.6 .
C14C C15C H15E 108.6 .
N16C C15C H15F 108.6 .
C14C C15C H15F 108.6 .
H15E C15C H15F 107.6 .
C17C N16C C15C 115.7(4) .
C17C N16C H16C 108.4 .
C15C N16C H16C 108.4 .
C17C N16C H16D 108.4 .
C15C N16C H16D 108.4 .
H16C N16C H16D 107.4 .
N16C C17C C18 114.1(4) .
N16C C17C H17E 108.7 .
C18 C17C H17E 108.7 .
N16C C17C H17F 108.7 .
C18 C17C H17F 108.7 .
H17E C17C H17F 107.6 .
C17C C18 C17A 112.2(4) .
C17C C18 C19 111.3(4) .
C17A C18 C19 107.0(4) .
C17C C18 C17B 109.5(4) .
C17A C18 C17B 111.1(5) .
C19 C18 C17B 105.4(4) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 N20 H20A 109.5 .
C21 N20 H20B 109.5 .
H20A N20 H20B 109.5 .
C21 N20 H20C 109.5 .
H20A N20 H20C 109.5 .
H20B N20 H20C 109.5 .
N20 C21 C22A 110.1(4) .
N20 C21 C22C 106.3(4) .
C22A C21 C22C 109.2(4) .
N20 C21 C22B 105.7(4) .
C22A C21 C22B 112.7(4) .
C22C C21 C22B 112.6(4) .
N23A C22A C21 114.9(4) .
N23A C22A H22A 108.6 .
C21 C22A H22A 108.6 .
N23A C22A H22B 108.6 .
C21 C22A H22B 108.6 .
H22A C22A H22B 107.5 .
C22A N23A C24A 114.6(4) .
C22A N23A H23A 108.6 .
C24A N23A H23A 108.6 .
C22A N23A H23B 108.6 .
C24A N23A H23B 108.6 .
H23A N23A H23B 107.6 .
N23A C24A C25A 112.3(4) .
N23A C24A H24A 109.1 .
C25A C24A H24A 109.1 .
N23A C24A H24B 109.1 .
C25A C24A H24B 109.1 .
H24A C24A H24B 107.9 .
N26A C25A C24A 111.0(5) .
N26A C25A H25A 109.4 .
C24A C25A H25A 109.4 .
N26A C25A H25B 109.4 .
C24A C25A H25B 109.4 .
H25A C25A H25B 108 .
C25A N26A C27A 112.4(4) .
C25A N26A H26E 103(5) .
C27A N26A H26E 116(5) .
N26A C27A C28 113.8(4) .
N26A C27A H27A 108.8 .
C28 C27A H27A 108.8 .
N26A C27A H27B 108.8 .
C28 C27A H27B 108.8 .
H27A C27A H27B 107.7 .
N23B C22B C21 110.8(4) .
N23B C22B H22C 109.5 .
C21 C22B H22C 109.5 .
N23B C22B H22D 109.5 .
C21 C22B H22D 109.5 .
H22C C22B H22D 108.1 .
C24B N23B C22B 114.2(4) .
C24B N23B H23F 107(5) .
C22B N23B H23F 109(5) .
N23B C24B C25B 107.2(4) .
N23B C24B H24C 110.3 .
C25B C24B H24C 110.3 .
N23B C24B H24D 110.3 .
C25B C24B H24D 110.3 .
H24C C24B H24D 108.5 .
N26B C25B C24B 111.0(5) .
N26B C25B H25C 109.4 .
C24B C25B H25C 109.4 .
N26B C25B H25D 109.4 .
C24B C25B H25D 109.4 .
H25C C25B H25D 108 .
C25B N26B C27B 115.3(4) .
C25B N26B H26A 108.5 .
C27B N26B H26A 108.5 .
C25B N26B H26B 108.5 .
C27B N26B H26B 108.5 .
H26A N26B H26B 107.5 .
N26B C27B C28 114.3(4) .
N26B C27B H27C 108.7 .
C28 C27B H27C 108.7 .
N26B C27B H27D 108.7 .
C28 C27B H27D 108.7 .
H27C C27B H27D 107.6 .
N23C C22C C21 112.0(4) .
N23C C22C H22E 109.2 .
C21 C22C H22E 109.2 .
N23C C22C H22F 109.2 .
C21 C22C H22F 109.2 .
H22E C22C H22F 107.9 .
C24C N23C C22C 115.0(4) .
C24C N23C H23G 107(5) .
C22C N23C H23G 106(5) .
N23C C24C C25C 112.3(5) .
N23C C24C H24E 109.2 .
C25C C24C H24E 109.2 .
N23C C24C H24F 109.2 .
C25C C24C H24F 109.2 .
H24E C24C H24F 107.9 .
N26C C25C C24C 115.5(5) .
N26C C25C H25E 108.4 .
C24C C25C H25E 108.4 .
N26C C25C H25F 108.4 .
C24C C25C H25F 108.4 .
H25E C25C H25F 107.5 .
C27C N26C C25C 114.8(4) .
C27C N26C H26C 108.6 .
C25C N26C H26C 108.6 .
C27C N26C H26D 108.6 .
C25C N26C H26D 108.6 .
H26C N26C H26D 107.6 .
N26C C27C C28 114.3(4) .
N26C C27C H27E 108.7 .
C28 C27C H27E 108.7 .
N26C C27C H27F 108.7 .
C28 C27C H27F 108.7 .
H27E C27C H27F 107.6 .
C27C C28 C27B 108.4(4) .
C27C C28 C27A 112.5(4) .
C27B C28 C27A 110.6(5) .
C27C C28 C29 111.3(4) .
C27B C28 C29 105.4(4) .
C27A C28 C29 108.4(5) .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C31 N30 H30A 109.5 .
C31 N30 H30B 109.5 .
H30A N30 H30B 109.5 .
C31 N30 H30C 109.5 .
H30A N30 H30C 109.5 .
H30B N30 H30C 109.5 .
N30 C31 C32A 110.3(4) .
N30 C31 C32C 106.3(4) .
C32A C31 C32C 108.6(4) .
N30 C31 C32B 106.0(4) .
C32A C31 C32B 113.0(4) .
C32C C31 C32B 112.4(4) .
N33A C32A C31 114.2(4) .
N33A C32A H32A 108.7 .
C31 C32A H32A 108.7 .
N33A C32A H32B 108.7 .
C31 C32A H32B 108.7 .
H32A C32A H32B 107.6 .
C32A N33A C34A 114.6(4) .
C32A N33A H33A 108.6 .
C34A N33A H33A 108.6 .
C32A N33A H33B 108.6 .
C34A N33A H33B 108.6 .
H33A N33A H33B 107.6 .
N33A C34A C35A 111.8(4) .
N33A C34A H34A 109.3 .
C35A C34A H34A 109.3 .
N33A C34A H34B 109.3 .
C35A C34A H34B 109.3 .
H34A C34A H34B 107.9 .
N36A C35A C34A 110.1(5) .
N36A C35A H35A 109.6 .
C34A C35A H35A 109.6 .
N36A C35A H35B 109.6 .
C34A C35A H35B 109.6 .
H35A C35A H35B 108.2 .
C35A N36A C37A 110.7(5) .
C35A N36A H36E 107(5) .
C37A N36A H36E 111(5) .
N36A C37A C38 113.1(5) .
N36A C37A H37A 109 .
C38 C37A H37A 109 .
N36A C37A H37B 109 .
C38 C37A H37B 109 .
H37A C37A H37B 107.8 .
N33B C32B C31 110.1(4) .
N33B C32B H32C 109.6 .
C31 C32B H32C 109.6 .
N33B C32B H32D 109.6 .
C31 C32B H32D 109.6 .
H32C C32B H32D 108.2 .
C32B N33B C34B 114.1(4) .
C32B N33B H33F 113(5) .
C34B N33B H33F 107(5) .
N33B C34B C35B 107.5(4) .
N33B C34B H34C 110.2 .
C35B C34B H34C 110.2 .
N33B C34B H34D 110.2 .
C35B C34B H34D 110.2 .
H34C C34B H34D 108.5 .
N36B C35B C34B 110.3(4) .
N36B C35B H35C 109.6 .
C34B C35B H35C 109.6 .
N36B C35B H35D 109.6 .
C34B C35B H35D 109.6 .
H35C C35B H35D 108.1 .
C35B N36B C37B 117.6(5) .
C35B N36B H36A 107.9 .
C37B N36B H36A 107.9 .
C35B N36B H36B 107.9 .
C37B N36B H36B 107.9 .
H36A N36B H36B 107.2 .
N36B C37B C38 114.8(5) .
N36B C37B H37C 108.6 .
C38 C37B H37C 108.6 .
N36B C37B H37D 108.6 .
C38 C37B H37D 108.6 .
H37C C37B H37D 107.5 .
N33C C32C C31 112.9(4) .
N33C C32C H32E 109 .
C31 C32C H32E 109 .
N33C C32C H32F 109 .
C31 C32C H32F 109 .
H32E C32C H32F 107.8 .
C32C N33C C34C 116.0(5) .
C32C N33C H33G 112(6) .
C34C N33C H33G 106(6) .
N33C C34C C35C 111.9(5) .
N33C C34C H34E 109.2 .
C35C C34C H34E 109.2 .
N33C C34C H34F 109.2 .
C35C C34C H34F 109.2 .
H34E C34C H34F 107.9 .
N36C C35C C34C 114.3(5) .
N36C C35C H35E 108.7 .
C34C C35C H35E 108.7 .
N36C C35C H35F 108.7 .
C34C C35C H35F 108.7 .
H35E C35C H35F 107.6 .
C37C N36C C35C 116.3(5) .
C37C N36C H36C 108.2 .
C35C N36C H36C 108.2 .
C37C N36C H36D 108.2 .
C35C N36C H36D 108.2 .
H36C N36C H36D 107.4 .
N36C C37C C38 115.5(5) .
N36C C37C H37E 108.4 .
C38 C37C H37E 108.4 .
N36C C37C H37F 108.4 .
C38 C37C H37F 108.4 .
H37E C37C H37F 107.5 .
C37C C38 C37B 110.1(5) .
C37C C38 C39 111.2(5) .
C37B C38 C39 106.3(4) .
C37C C38 C37A 111.4(5) .
C37B C38 C37A 110.6(5) .
C39 C38 C37A 107.1(5) .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C41 N40 H40A 109.5 .
C41 N40 H40B 109.5 .
H40A N40 H40B 109.5 .
C41 N40 H40C 109.5 .
H40A N40 H40C 109.5 .
H40B N40 H40C 109.5 .
N40 C41 C42B 104.7(4) .
N40 C41 C42A 109.8(5) .
C42B C41 C42A 114.4(5) .
N40 C41 C42C 107.3(4) .
C42B C41 C42C 114.0(5) .
C42A C41 C42C 106.4(4) .
N43A C42A C41 115.8(5) .
N43A C42A H42A 108.3 .
C41 C42A H42A 108.3 .
N43A C42A H42B 108.3 .
C41 C42A H42B 108.3 .
H42A C42A H42B 107.4 .
C42A N43A C44A 114.8(5) .
C42A N43A H43A 108.6 .
C44A N43A H43A 108.6 .
C42A N43A H43B 108.6 .
C44A N43A H43B 108.6 .
H43A N43A H43B 107.6 .
N43A C44A C45A 112.0(5) .
N43A C44A H44A 109.2 .
C45A C44A H44A 109.2 .
N43A C44A H44B 109.2 .
C45A C44A H44B 109.2 .
H44A C44A H44B 107.9 .
N46A C45A C44A 110.3(5) .
N46A C45A H45A 109.6 .
C44A C45A H45A 109.6 .
N46A C45A H45B 109.6 .
C44A C45A H45B 109.6 .
H45A C45A H45B 108.1 .
C45A N46A C47A 112.5(5) .
C45A N46A H46E 112(5) .
C47A N46A H46E 114(5) .
N46A C47A C48 113.3(4) .
N46A C47A H47A 108.9 .
C48 C47A H47A 108.9 .
N46A C47A H47B 108.9 .
C48 C47A H47B 108.9 .
H47A C47A H47B 107.7 .
N43B C42B C41 111.0(4) .
N43B C42B H42C 109.4 .
C41 C42B H42C 109.4 .
N43B C42B H42D 109.4 .
C41 C42B H42D 109.4 .
H42C C42B H42D 108 .
C44B N43B C42B 113.6(4) .
C44B N43B H43F 109(5) .
C42B N43B H43F 107(5) .
N43B C44B C45B 107.9(4) .
N43B C44B H44C 110.1 .
C45B C44B H44C 110.1 .
N43B C44B H44D 110.1 .
C45B C44B H44D 110.1 .
H44C C44B H44D 108.4 .
N46B C45B C44B 111.0(5) .
N46B C45B H45C 109.4 .
C44B C45B H45C 109.4 .
N46B C45B H45D 109.4 .
C44B C45B H45D 109.4 .
H45C C45B H45D 108 .
C45B N46B C47B 115.4(4) .
C45B N46B H46A 108.4 .
C47B N46B H46A 108.4 .
C45B N46B H46B 108.4 .
C47B N46B H46B 108.4 .
H46A N46B H46B 107.5 .
N46B C47B C48 114.7(4) .
N46B C47B H47C 108.6 .
C48 C47B H47C 108.6 .
N46B C47B H47D 108.6 .
C48 C47B H47D 108.6 .
H47C C47B H47D 107.6 .
N43C C42C C41 110.5(4) .
N43C C42C H42E 109.6 .
C41 C42C H42E 109.6 .
N43C C42C H42F 109.6 .
C41 C42C H42F 109.6 .
H42E C42C H42F 108.1 .
C44C N43C C42C 115.8(4) .
C44C N43C H43G 101(5) .
C42C N43C H43G 109(5) .
N43C C44C C45C 112.1(4) .
N43C C44C H44E 109.2 .
C45C C44C H44E 109.2 .
N43C C44C H44F 109.2 .
C45C C44C H44F 109.2 .
H44E C44C H44F 107.9 .
N46C C45C C44C 115.7(5) .
N46C C45C H45E 108.4 .
C44C C45C H45E 108.4 .
N46C C45C H45F 108.4 .
C44C C45C H45F 108.4 .
H45E C45C H45F 107.4 .
C47C N46C C45C 115.2(4) .
C47C N46C H46C 108.5 .
C45C N46C H46C 108.5 .
C47C N46C H46D 108.5 .
C45C N46C H46D 108.5 .
H46C N46C H46D 107.5 .
N46C C47C C48 114.6(4) .
N46C C47C H47E 108.6 .
C48 C47C H47E 108.6 .
N46C C47C H47F 108.6 .
C48 C47C H47F 108.6 .
H47E C47C H47F 107.6 .
C49 C48 C47C 111.9(5) .
C49 C48 C47B 105.9(4) .
C47C C48 C47B 109.5(4) .
C49 C48 C47A 107.6(5) .
C47C C48 C47A 111.0(4) .
C47B C48 C47A 110.8(5) .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C51 N50 H50A 109.5 .
C51 N50 H50B 109.5 .
H50A N50 H50B 109.5 .
C51 N50 H50C 109.5 .
H50A N50 H50C 109.5 .
H50B N50 H50C 109.5 .
N50 C51 C52A 110.1(4) .
N50 C51 C52C 105.8(4) .
C52A C51 C52C 108.3(4) .
N50 C51 C52B 106.1(4) .
C52A C51 C52B 113.5(4) .
C52C C51 C52B 112.8(4) .
N53A C52A C51 114.8(4) .
N53A C52A H52A 108.6 .
C51 C52A H52A 108.6 .
N53A C52A H52B 108.6 .
C51 C52A H52B 108.6 .
H52A C52A H52B 107.5 .
C52A N53A C54A 115.1(4) .
C52A N53A H53A 108.5 .
C54A N53A H53A 108.5 .
C52A N53A H53B 108.5 .
C54A N53A H53B 108.5 .
H53A N53A H53B 107.5 .
N53A C54A C55A 112.3(4) .
N53A C54A H54A 109.1 .
C55A C54A H54A 109.1 .
N53A C54A H54B 109.1 .
C55A C54A H54B 109.1 .
H54A C54A H54B 107.9 .
N56A C55A C54A 110.6(4) .
N56A C55A H55A 109.5 .
C54A C55A H55A 109.5 .
N56A C55A H55B 109.5 .
C54A C55A H55B 109.5 .
H55A C55A H55B 108.1 .
C55A N56A C57A 112.3(4) .
C55A N56A H56E 114(6) .
C57A N56A H56E 106(6) .
N56A C57A C58 113.4(4) .
N56A C57A H57A 108.9 .
C58 C57A H57A 108.9 .
N56A C57A H57B 108.9 .
C58 C57A H57B 108.9 .
H57A C57A H57B 107.7 .
N53B C52B C51 110.0(4) .
N53B C52B H52C 109.7 .
C51 C52B H52C 109.7 .
N53B C52B H52D 109.7 .
C51 C52B H52D 109.7 .
H52C C52B H52D 108.2 .
C54B N53B C52B 114.4(4) .
C54B N53B H53F 111(5) .
C52B N53B H53F 105(5) .
N53B C54B C55B 107.3(4) .
N53B C54B H54C 110.2 .
C55B C54B H54C 110.2 .
N53B C54B H54D 110.2 .
C55B C54B H54D 110.2 .
H54C C54B H54D 108.5 .
N56B C55B C54B 110.3(4) .
N56B C55B H55C 109.6 .
C54B C55B H55C 109.6 .
N56B C55B H55D 109.6 .
C54B C55B H55D 109.6 .
H55C C55B H55D 108.1 .
C55B N56B C57B 115.8(4) .
C55B N56B H56A 108.3 .
C57B N56B H56A 108.3 .
C55B N56B H56B 108.3 .
C57B N56B H56B 108.3 .
H56A N56B H56B 107.4 .
N56B C57B C58 114.5(4) .
N56B C57B H57C 108.6 .
C58 C57B H57C 108.6 .
N56B C57B H57D 108.6 .
C58 C57B H57D 108.6 .
H57C C57B H57D 107.6 .
N53C C52C C51 112.4(4) .
N53C C52C H52E 109.1 .
C51 C52C H52E 109.1 .
N53C C52C H52F 109.1 .
C51 C52C H52F 109.1 .
H52E C52C H52F 107.9 .
C54C N53C C52C 115.3(4) .
C54C N53C H53G 116(5) .
C52C N53C H53G 103(5) .
N53C C54C C55C 112.8(5) .
N53C C54C H54E 109 .
C55C C54C H54E 109 .
N53C C54C H54F 109 .
C55C C54C H54F 109 .
H54E C54C H54F 107.8 .
N56C C55C C54C 115.4(5) .
N56C C55C H55E 108.4 .
C54C C55C H55E 108.4 .
N56C C55C H55F 108.4 .
C54C C55C H55F 108.4 .
H55E C55C H55F 107.5 .
C57C N56C C55C 114.6(4) .
C57C N56C H56C 108.6 .
C55C N56C H56C 108.6 .
C57C N56C H56D 108.6 .
C55C N56C H56D 108.6 .
H56C N56C H56D 107.6 .
N56C C57C C58 113.9(4) .
N56C C57C H57E 108.8 .
C58 C57C H57E 108.8 .
N56C C57C H57F 108.8 .
C58 C57C H57F 108.8 .
H57E C57C H57F 107.7 .
C57C C58 C57A 112.4(4) .
C57C C58 C59 112.0(5) .
C57A C58 C59 108.1(5) .
C57C C58 C57B 108.0(4) .
C57A C58 C57B 111.1(4) .
C59 C58 C57B 105.0(4) .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C61 N60 H60A 109.5 .
C61 N60 H60B 109.5 .
H60A N60 H60B 109.5 .
C61 N60 H60C 109.5 .
H60A N60 H60C 109.5 .
H60B N60 H60C 109.5 .
N60 C61 C62A 110.0(4) .
N60 C61 C62B 107.5(4) .
C62A C61 C62B 112.6(4) .
N60 C61 C62C 105.8(4) .
C62A C61 C62C 108.7(4) .
C62B C61 C62C 112.1(5) .
N63A C62A C61 113.7(4) .
N63A C62A H62A 108.8 .
C61 C62A H62A 108.8 .
N63A C62A H62B 108.8 .
C61 C62A H62B 108.8 .
H62A C62A H62B 107.7 .
C62A N63A C64A 113.6(4) .
C62A N63A H63A 108.8 .
C64A N63A H63A 108.8 .
C62A N63A H63B 108.8 .
C64A N63A H63B 108.8 .
H63A N63A H63B 107.7 .
C65A C64A N63A 111.9(4) .
C65A C64A H64A 109.2 .
N63A C64A H64A 109.2 .
C65A C64A H64B 109.2 .
N63A C64A H64B 109.2 .
H64A C64A H64B 107.9 .
N66A C65A C64A 110.2(4) .
N66A C65A H65A 109.6 .
C64A C65A H65A 109.6 .
N66A C65A H65B 109.6 .
C64A C65A H65B 109.6 .
H65A C65A H65B 108.1 .
C65A N66A C67A 112.7(4) .
C65A N66A H66E 105(6) .
C67A N66A H66E 111(6) .
N66A C67A C68 113.2(4) .
N66A C67A H67A 108.9 .
C68 C67A H67A 108.9 .
N66A C67A H67B 108.9 .
C68 C67A H67B 108.9 .
H67A C67A H67B 107.7 .
N63B C62B C61 109.9(4) .
N63B C62B H62C 109.7 .
C61 C62B H62C 109.7 .
N63B C62B H62D 109.7 .
C61 C62B H62D 109.7 .
H62C C62B H62D 108.2 .
C64B N63B C62B 115.9(4) .
C64B N63B H63F 108(5) .
C62B N63B H63F 107(5) .
N63B C64B C65B 107.9(4) .
N63B C64B H64C 110.1 .
C65B C64B H64C 110.1 .
N63B C64B H64D 110.1 .
C65B C64B H64D 110.1 .
H64C C64B H64D 108.4 .
N66B C65B C64B 110.8(4) .
N66B C65B H65C 109.5 .
C64B C65B H65C 109.5 .
N66B C65B H65D 109.5 .
C64B C65B H65D 109.5 .
H65C C65B H65D 108.1 .
C65B N66B C67B 115.7(4) .
C65B N66B H66A 108.4 .
C67B N66B H66A 108.4 .
C65B N66B H66B 108.4 .
C67B N66B H66B 108.4 .
H66A N66B H66B 107.4 .
N66B C67B C68 115.6(4) .
N66B C67B H67C 108.4 .
C68 C67B H67C 108.4 .
N66B C67B H67D 108.4 .
C68 C67B H67D 108.4 .
H67C C67B H67D 107.5 .
N63C C62C C61 111.8(4) .
N63C C62C H62E 109.3 .
C61 C62C H62E 109.3 .
N63C C62C H62F 109.3 .
C61 C62C H62F 109.3 .
H62E C62C H62F 107.9 .
C64C N63C C62C 114.4(5) .
C64C N63C H63G 115(6) .
C62C N63C H63G 104(6) .
N63C C64C C65C 111.8(5) .
N63C C64C H64E 109.2 .
C65C C64C H64E 109.2 .
N63C C64C H64F 109.2 .
C65C C64C H64F 109.2 .
H64E C64C H64F 107.9 .
C64C C65C N66C 113.7(4) .
C64C C65C H65E 108.8 .
N66C C65C H65E 108.8 .
C64C C65C H65F 108.8 .
N66C C65C H65F 108.8 .
H65E C65C H65F 107.7 .
C67C N66C C65C 114.6(4) .
C67C N66C H66C 108.6 .
C65C N66C H66C 108.6 .
C67C N66C H66D 108.6 .
C65C N66C H66D 108.6 .
H66C N66C H66D 107.6 .
N66C C67C C68 113.6(4) .
N66C C67C H67E 108.8 .
C68 C67C H67E 108.8 .
N66C C67C H67F 108.8 .
C68 C67C H67F 108.8 .
H67E C67C H67F 107.7 .
C69 C68 C67B 105.8(4) .
C69 C68 C67C 111.3(4) .
C67B C68 C67C 108.8(4) .
C69 C68 C67A 108.6(4) .
C67B C68 C67A 110.5(4) .
C67C C68 C67A 111.7(4) .
C68 C69 H69A 109.5 .
C68 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C68 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl25 Cl26 1.556(16) .
Cl26 O14 1.528(17) 3_666
N10 C11 1.514(6) .
N10 H10A 0.91 .
N10 H10B 0.91 .
N10 H10C 0.91 .
C11 C12A 1.524(7) .
C11 C12B 1.551(7) .
C11 C12C 1.554(7) .
C12A N13A 1.478(7) .
C12A H12A 0.99 .
C12A H12B 0.99 .
N13A C14A 1.498(7) .
N13A H13A 0.92 .
N13A H13B 0.92 .
C14A C15A 1.514(7) .
C14A H14A 0.99 .
C14A H14B 0.99 .
C15A N16A 1.462(7) .
C15A H15A 0.99 .
C15A H15B 0.99 .
N16A C17A 1.483(7) .
N16A H16E 0.83(4) .
C17A C18 1.534(7) .
C17A H17A 0.99 .
C17A H17B 0.99 .
C12B N13B 1.459(7) .
C12B H12C 0.99 .
C12B H12D 0.99 .
N13B C14B 1.459(7) .
N13B H13F 0.84(4) .
C14B C15B 1.519(8) .
C14B H14C 0.99 .
C14B H14D 0.99 .
C15B N16B 1.490(7) .
C15B H15C 0.99 .
C15B H15D 0.99 .
N16B C17B 1.520(7) .
N16B H16A 0.92 .
N16B H16B 0.92 .
C17B C18 1.540(8) .
C17B H17C 0.99 .
C17B H17D 0.99 .
C12C N13C 1.463(7) .
C12C H12E 0.99 .
C12C H12F 0.99 .
N13C C14C 1.471(7) .
N13C H13G 0.81(4) .
C14C C15C 1.521(8) .
C14C H14E 0.99 .
C14C H14F 0.99 .
C15C N16C 1.511(7) .
C15C H15E 0.99 .
C15C H15F 0.99 .
N16C C17C 1.502(7) .
N16C H16C 0.92 .
N16C H16D 0.92 .
C17C C18 1.532(8) .
C17C H17E 0.99 .
C17C H17F 0.99 .
C18 C19 1.536(7) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
N20 C21 1.515(6) .
N20 H20A 0.91 .
N20 H20B 0.91 .
N20 H20C 0.91 .
C21 C22A 1.524(8) .
C21 C22C 1.538(7) .
C21 C22B 1.541(7) .
C22A N23A 1.481(7) .
C22A H22A 0.99 .
C22A H22B 0.99 .
N23A C24A 1.496(7) .
N23A H23A 0.92 .
N23A H23B 0.92 .
C24A C25A 1.512(8) .
C24A H24A 0.99 .
C24A H24B 0.99 .
C25A N26A 1.474(7) .
C25A H25A 0.99 .
C25A H25B 0.99 .
N26A C27A 1.477(7) .
N26A H26E 0.83(4) .
C27A C28 1.538(8) .
C27A H27A 0.99 .
C27A H27B 0.99 .
C22B N23B 1.468(7) .
C22B H22C 0.99 .
C22B H22D 0.99 .
N23B C24B 1.466(7) .
N23B H23F 0.84(4) .
C24B C25B 1.517(8) .
C24B H24C 0.99 .
C24B H24D 0.99 .
C25B N26B 1.494(7) .
C25B H25C 0.99 .
C25B H25D 0.99 .
N26B C27B 1.515(7) .
N26B H26A 0.92 .
N26B H26B 0.92 .
C27B C28 1.534(7) .
C27B H27C 0.99 .
C27B H27D 0.99 .
C22C N23C 1.463(7) .
C22C H22E 0.99 .
C22C H22F 0.99 .
N23C C24C 1.459(7) .
N23C H23G 0.82(4) .
C24C C25C 1.518(7) .
C24C H24E 0.99 .
C24C H24F 0.99 .
C25C N26C 1.506(7) .
C25C H25E 0.99 .
C25C H25F 0.99 .
N26C C27C 1.487(7) .
N26C H26C 0.92 .
N26C H26D 0.92 .
C27C C28 1.534(8) .
C27C H27E 0.99 .
C27C H27F 0.99 .
C28 C29 1.545(7) .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
N30 C31 1.512(6) .
N30 H30A 0.91 .
N30 H30B 0.91 .
N30 H30C 0.91 .
C31 C32A 1.536(7) .
C31 C32C 1.541(7) .
C31 C32B 1.544(7) .
C32A N33A 1.479(6) .
C32A H32A 0.99 .
C32A H32B 0.99 .
N33A C34A 1.504(7) .
N33A H33A 0.92 .
N33A H33B 0.92 .
C34A C35A 1.515(8) .
C34A H34A 0.99 .
C34A H34B 0.99 .
C35A N36A 1.471(7) .
C35A H35A 0.99 .
C35A H35B 0.99 .
N36A C37A 1.484(7) .
N36A H36E 0.83(4) .
C37A C38 1.545(8) .
C37A H37A 0.99 .
C37A H37B 0.99 .
C32B N33B 1.458(7) .
C32B H32C 0.99 .
C32B H32D 0.99 .
N33B C34B 1.469(7) .
N33B H33F 0.84(4) .
C34B C35B 1.512(8) .
C34B H34C 0.99 .
C34B H34D 0.99 .
C35B N36B 1.497(7) .
C35B H35C 0.99 .
C35B H35D 0.99 .
N36B C37B 1.510(7) .
N36B H36A 0.92 .
N36B H36B 0.92 .
C37B C38 1.533(8) .
C37B H37C 0.99 .
C37B H37D 0.99 .
C32C N33C 1.456(7) .
C32C H32E 0.99 .
C32C H32F 0.99 .
N33C C34C 1.464(7) .
N33C H33G 0.82(4) .
C34C C35C 1.527(8) .
C34C H34E 0.99 .
C34C H34F 0.99 .
C35C N36C 1.513(7) .
C35C H35E 0.99 .
C35C H35F 0.99 .
N36C C37C 1.478(7) .
N36C H36C 0.92 .
N36C H36D 0.92 .
C37C C38 1.526(8) .
C37C H37E 0.99 .
C37C H37F 0.99 .
C38 C39 1.536(7) .
C39 H39A 0.98 .
C39 H39B 0.98 .
C39 H39C 0.98 .
N40 C41 1.508(7) .
N40 H40A 0.91 .
N40 H40B 0.91 .
N40 H40C 0.91 .
C41 C42B 1.523(8) .
C41 C42A 1.532(8) .
C41 C42C 1.544(8) .
C42A N43A 1.478(7) .
C42A H42A 0.99 .
C42A H42B 0.99 .
N43A C44A 1.499(7) .
N43A H43A 0.92 .
N43A H43B 0.92 .
C44A C45A 1.512(8) .
C44A H44A 0.99 .
C44A H44B 0.99 .
C45A N46A 1.460(8) .
C45A H45A 0.99 .
C45A H45B 0.99 .
N46A C47A 1.476(7) .
N46A H46E 0.85(4) .
C47A C48 1.549(8) .
C47A H47A 0.99 .
C47A H47B 0.99 .
C42B N43B 1.463(7) .
C42B H42C 0.99 .
C42B H42D 0.99 .
N43B C44B 1.461(7) .
N43B H43F 0.84(4) .
C44B C45B 1.508(8) .
C44B H44C 0.99 .
C44B H44D 0.99 .
C45B N46B 1.499(7) .
C45B H45C 0.99 .
C45B H45D 0.99 .
N46B C47B 1.510(7) .
N46B H46A 0.92 .
N46B H46B 0.92 .
C47B C48 1.538(8) .
C47B H47C 0.99 .
C47B H47D 0.99 .
C42C N43C 1.465(7) .
C42C H42E 0.99 .
C42C H42F 0.99 .
N43C C44C 1.461(7) .
N43C H43G 0.83(4) .
C44C C45C 1.524(8) .
C44C H44E 0.99 .
C44C H44F 0.99 .
C45C N46C 1.503(7) .
C45C H45E 0.99 .
C45C H45F 0.99 .
N46C C47C 1.498(7) .
N46C H46C 0.92 .
N46C H46D 0.92 .
C47C C48 1.536(7) .
C47C H47E 0.99 .
C47C H47F 0.99 .
C48 C49 1.531(7) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
N50 C51 1.508(6) .
N50 H50A 0.91 .
N50 H50B 0.91 .
N50 H50C 0.91 .
C51 C52A 1.527(7) .
C51 C52C 1.542(7) .
C51 C52B 1.544(7) .
C52A N53A 1.481(6) .
C52A H52A 0.99 .
C52A H52B 0.99 .
N53A C54A 1.495(7) .
N53A H53A 0.92 .
N53A H53B 0.92 .
C54A C55A 1.520(8) .
C54A H54A 0.99 .
C54A H54B 0.99 .
C55A N56A 1.459(7) .
C55A H55A 0.99 .
C55A H55B 0.99 .
N56A C57A 1.476(7) .
N56A H56E 0.82(4) .
C57A C58 1.538(8) .
C57A H57A 0.99 .
C57A H57B 0.99 .
C52B N53B 1.467(7) .
C52B H52C 0.99 .
C52B H52D 0.99 .
N53B C54B 1.457(7) .
N53B H53F 0.85(4) .
C54B C55B 1.509(8) .
C54B H54C 0.99 .
C54B H54D 0.99 .
C55B N56B 1.505(7) .
C55B H55C 0.99 .
C55B H55D 0.99 .
N56B C57B 1.515(7) .
N56B H56A 0.92 .
N56B H56B 0.92 .
C57B C58 1.547(7) .
C57B H57C 0.99 .
C57B H57D 0.99 .
C52C N53C 1.469(7) .
C52C H52E 0.99 .
C52C H52F 0.99 .
N53C C54C 1.449(7) .
N53C H53G 0.83(4) .
C54C C55C 1.519(7) .
C54C H54E 0.99 .
C54C H54F 0.99 .
C55C N56C 1.503(7) .
C55C H55E 0.99 .
C55C H55F 0.99 .
N56C C57C 1.496(6) .
N56C H56C 0.92 .
N56C H56D 0.92 .
C57C C58 1.534(8) .
C57C H57E 0.99 .
C57C H57F 0.99 .
C58 C59 1.541(7) .
C59 H59A 0.98 .
C59 H59B 0.98 .
C59 H59C 0.98 .
N60 C61 1.501(7) .
N60 H60A 0.91 .
N60 H60B 0.91 .
N60 H60C 0.91 .
C61 C62A 1.529(7) .
C61 C62B 1.539(8) .
C61 C62C 1.553(7) .
C62A N63A 1.484(6) .
C62A H62A 0.99 .
C62A H62B 0.99 .
N63A C64A 1.509(7) .
N63A H63A 0.92 .
N63A H63B 0.92 .
C64A C65A 1.505(8) .
C64A H64A 0.99 .
C64A H64B 0.99 .
C65A N66A 1.468(7) .
C65A H65A 0.99 .
C65A H65B 0.99 .
N66A C67A 1.472(7) .
N66A H66E 0.81(4) .
C67A C68 1.548(7) .
C67A H67A 0.99 .
C67A H67B 0.99 .
C62B N63B 1.465(7) .
C62B H62C 0.99 .
C62B H62D 0.99 .
N63B C64B 1.457(7) .
N63B H63F 0.83(4) .
C64B C65B 1.504(8) .
C64B H64C 0.99 .
C64B H64D 0.99 .
C65B N66B 1.496(7) .
C65B H65C 0.99 .
C65B H65D 0.99 .
N66B C67B 1.513(7) .
N66B H66A 0.92 .
N66B H66B 0.92 .
C67B C68 1.540(7) .
C67B H67C 0.99 .
C67B H67D 0.99 .
C62C N63C 1.463(7) .
C62C H62E 0.99 .
C62C H62F 0.99 .
N63C C64C 1.459(7) .
N63C H63G 0.81(4) .
C64C C65C 1.518(8) .
C64C H64E 0.99 .
C64C H64F 0.99 .
C65C N66C 1.520(7) .
C65C H65E 0.99 .
C65C H65F 0.99 .
N66C C67C 1.502(7) .
N66C H66C 0.92 .
N66C H66D 0.92 .
C67C C68 1.542(7) .
C67C H67E 0.99 .
C67C H67F 0.99 .
C68 C69 1.532(7) .
C69 H69A 0.98 .
C69 H69B 0.98 .
C69 H69C 0.98 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N10 H10A O3 0.91 2.18 3.025(6) 153.3 .
N10 H10A Cl18 0.91 2.66 3.169(4) 116.4 1_565
N10 H10B Cl14 0.91 2.32 3.216(5) 167.5 1_455
N10 H10C Cl6 0.91 2.29 3.180(5) 165.1 1_565
N13A H13A Cl6 0.92 2.18 3.096(5) 172.9 1_565
N13A H13B N13B 0.92 2.37 2.994(7) 125.1 .
N13A H13B Cl9 0.92 2.5 3.158(4) 128.9 .
N16B H16A N16A 0.92 2.12 2.821(6) 132.6 .
N16B H16A N13B 0.92 2.33 2.816(6) 112.4 .
N16B H16B Cl12 0.92 2.25 3.094(5) 152.6 .
N16C H16C Cl3 0.92 2.23 3.115(5) 160 .
N16C H16D Cl1 0.92 2.31 3.141(5) 150.9 .
N20 H20A Cl2 0.91 2.19 3.098(5) 172.7 1_565
N20 H20B Cl12 0.91 2.23 3.136(5) 170.6 .
N20 H20C Cl13 0.91 2.24 3.133(5) 167.9 .
N23A H23A Cl13 0.92 2.15 3.064(5) 173.2 .
N23A H23B N23B 0.92 2.4 3.036(7) 126.4 .
N23A H23B Cl11 0.92 2.47 3.149(5) 131 .
N26B H26A N26A 0.92 2.13 2.822(6) 131.1 .
N26B H26A N23B 0.92 2.3 2.793(6) 113.2 .
N26B H26B Cl14 0.92 2.26 3.132(5) 157.4 .
N26C H26C Cl21 0.92 2.26 3.124(5) 155.3 .
N26C H26D Cl17 0.92 2.25 3.089(5) 150.9 1_655
N30 H30A Cl9 0.91 2.27 3.148(5) 161.3 3_676
N30 H30B Cl7 0.91 2.21 3.119(5) 173.1 2_656
N30 H30C Cl4 0.91 2.25 3.155(5) 171 1_455
N33A H33A Cl9 0.92 2.17 3.075(5) 168.9 3_676
N33A H33B N33B 0.92 2.34 2.994(6) 127.6 .
N33A H33B Cl6 0.92 2.51 3.145(4) 126.3 3_666
N36B H36A N36A 0.92 2.13 2.843(7) 133.3 .
N36B H36A N33B 0.92 2.33 2.821(6) 113.1 .
N36B H36B Cl20 0.92 2.28 3.084(5) 145 .
N36C H36C Cl12 0.92 2.22 3.109(6) 163.4 4_576
N36C H36D Cl7 0.92 2.33 3.161(5) 151 .
N40 H40A Cl11 0.91 2.42 3.283(6) 157.5 3_776
N40 H40B Cl10 0.91 2.13 3.029(5) 172.3 2_756
N40 H40C Cl18 0.91 2.66 3.141(5) 113.6 3_666
N43A H43A Cl11 0.92 2.1 2.997(5) 166.4 3_776
N43A H43B N43B 0.92 2.29 2.955(7) 129.3 .
N43A H43B Cl13 0.92 2.59 3.181(5) 122.7 3_776
N46B H46A N46A 0.92 2.14 2.853(7) 133.8 .
N46B H46A N43B 0.92 2.36 2.835(6) 112 .
N46B H46B Cl4 0.92 2.31 3.152(5) 152 .
N46C H46C Cl14 0.92 2.25 3.139(5) 162.8 4_576
N46C H46D Cl10 0.92 2.29 3.133(5) 153 .
N50 H50A Cl1 0.91 2.2 3.112(5) 178.5 .
N50 H50B Cl3 0.91 2.26 3.165(5) 170.2 3_666
N50 H50C Cl5 0.91 2.26 3.154(5) 168.4 .
N53A H53A Cl5 0.92 2.15 3.063(5) 169.8 .
N53A H53B N53B 0.92 2.42 3.053(6) 126 .
N53A H53B Cl8 0.92 2.51 3.191(4) 131.1 .
N56B H56A N56A 0.92 2.18 2.883(7) 132.4 .
N56B H56A N53B 0.92 2.29 2.786(6) 113 .
N56B H56B Cl21 0.92 2.46 3.170(5) 134.5 3_666
N56B H56B O2 0.92 2.51 3.150(6) 127.3 .
N56C H56C Cl20 0.92 2.23 3.074(5) 152.1 3_666
N56C H56D Cl18 0.92 2.21 3.067(5) 154.6 .
N60 H60A Cl8 0.91 2.31 3.206(5) 167.5 3_666
N60 H60B O12 0.91 1.9 2.783(10) 161.9 3_766
N60 H60B O12' 0.91 1.98 2.855(10) 159.6 3_766
N60 H60C O2 0.91 1.94 2.785(6) 154.4 1_655
N63A H63A Cl8 0.92 2.18 3.098(5) 178.5 3_666
N63A H63B N63B 0.92 2.39 3.003(6) 124.2 .
N63A H63B Cl5 0.92 2.51 3.194(4) 131.1 3_666
N66B H66A N66A 0.92 2.13 2.824(6) 131.3 .
N66B H66A N63B 0.92 2.33 2.814(6) 112.3 .
N66B H66B Cl3 0.92 2.29 3.123(5) 150.3 3_666
N66C H66C Cl4 0.92 2.27 3.160(5) 161.7 3_766
N66C H66D Cl2 0.92 2.3 3.115(4) 147.7 .
N16A H16E Cl2 0.83(4) 2.64(6) 3.328(5) 142(7) 1_565
N13B H13F N13C 0.84(4) 2.23(6) 2.904(7) 138(7) .
N13C H13G Cl26 0.81(4) 2.33(5) 3.029(11) 145(7) .
N13C H13G Cl25 0.81(4) 2.44(4) 3.231(5) 165(7) .
N26A H26E Cl18 0.83(4) 2.67(5) 3.389(5) 146(7) 1_665
N23B H23F N23C 0.84(4) 2.32(6) 2.929(6) 130(7) .
N23C H23G O7 0.82(4) 2.51(6) 3.204(7) 142(7) 3_666
N36A H36E Cl10 0.83(4) 2.74(6) 3.334(5) 130(6) 2_756
N33B H33F N33C 0.84(4) 2.31(6) 2.918(7) 130(7) .
N33C H33G O1 0.82(4) 2.59(6) 3.280(7) 143(7) 3_666
N46A H46E Cl7 0.85(4) 2.75(6) 3.372(5) 132(6) 2_756
N43B H43F N43C 0.84(4) 2.25(6) 2.882(6) 132(7) .
N43C H43G Cl19 0.83(4) 2.82(6) 3.474(5) 137(6) 3_666
N56A H56E O2 0.82(4) 2.37(5) 3.147(6) 158(7) .
N53B H53F N53C 0.85(4) 2.25(6) 2.939(6) 138(7) .
N66A H66E Cl1 0.81(4) 2.72(6) 3.372(5) 139(7) .
N63B H63F N63C 0.83(4) 2.30(6) 2.923(7) 131(7) .
N63C H63G O4 0.81(4) 2.32(4) 3.114(8) 164(7) .
