#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150665.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_7150665
loop_
_publ_author_name
'Hu, Hai-Yu'
'Xiang, Jun-Feng'
'Chen, Chuan-Feng'
_publ_section_title
;
 Conformationally constrained aromatic oligoamide foldamers with
 supersecondary structure motifs
;
_journal_issue                   12
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2534
_journal_page_last               2539
_journal_paper_doi               10.1039/b903178b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety
'C126 H120 N16 O18,3.5(CH2Cl2),2.5(MeOH),EtOH,0.5(H2 O)'
_chemical_formula_sum            'C134 H144 Cl7 N16 O22'
_chemical_formula_weight         2578.80
_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                99.21(3)
_cell_angle_beta                 104.19(3)
_cell_angle_gamma                100.30(3)
_cell_formula_units_Z            2
_cell_length_a                   15.396(3)
_cell_length_b                   16.278(3)
_cell_length_c                   29.093(6)
_cell_measurement_reflns_used    4102
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.987
_cell_measurement_theta_min      1.771
_cell_volume                     6794(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1804
_diffrn_reflns_av_sigmaI/netI    0.3689
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1494
_refine_ls_number_reflns         23468
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.3228
_refine_ls_R_factor_gt           0.1490
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3940
_reflns_number_gt                7762
_reflns_number_total             23468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903178b.txt
_cod_data_source_block           xyh
_cod_original_cell_volume        6794(2)
_cod_original_sg_symbol_Hall     '- P1'
_cod_database_code               7150665
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
O1 O 0.4867(5) 0.2333(4) 0.1606(2) 0.064(2) Uani 1 1 d . . .
O2 O 0.5292(5) 0.3663(4) 0.3493(2) 0.0528(19) Uani 1 1 d . . .
O3 O 0.7645(5) 0.4243(4) 0.1509(2) 0.062(2) Uani 1 1 d . . .
O4 O 0.7963(7) 0.2484(7) -0.0045(3) 0.112(4) Uani 1 1 d D . .
O5 O 0.3858(6) -0.0416(4) -0.1009(2) 0.076(3) Uani 1 1 d . . .
O6 O 0.1948(8) 0.0367(6) 0.0149(3) 0.119(4) Uani 1 1 d . . .
O7 O 0.3760(6) 0.4141(5) 0.1739(3) 0.085(3) Uani 1 1 d . . .
O8 O 0.6453(5) 0.6106(4) 0.1457(2) 0.0472(17) Uani 1 1 d . . .
O9 O 0.6927(5) 0.4008(4) -0.0677(2) 0.0521(18) Uani 1 1 d . . .
O10 O 0.4050(5) 0.1696(4) -0.1405(2) 0.0561(19) Uani 1 1 d . . .
O11 O 0.7317(5) 0.6383(4) 0.3547(2) 0.064(2) Uani 1 1 d . . .
O12 O 0.7622(6) 0.7931(4) 0.5274(2) 0.064(2) Uani 1 1 d . A .
O13 O 0.5814(5) 0.4794(4) 0.6310(2) 0.0563(19) Uani 1 1 d . . .
O14 O 0.4798(5) 0.2086(4) 0.4950(2) 0.058(2) Uani 1 1 d . . .
O15 O 0.6671(6) 0.2210(4) 0.3073(2) 0.066(2) Uani 1 1 d . . .
O16 O 0.9292(5) 0.4753(4) 0.3273(2) 0.0513(18) Uani 1 1 d . . .
O17 O 0.9943(5) 0.7069(4) 0.5582(2) 0.0535(19) Uani 1 1 d . . .
O18 O 0.8221(5) 0.5018(4) 0.6379(2) 0.0560(19) Uani 1 1 d . . .
N1 N 0.6280(6) 0.3474(4) 0.1582(3) 0.047(2) Uani 1 1 d . . .
H1A H 0.5803 0.3080 0.1419 0.057 Uiso 1 1 calc R . .
N2 N 0.5972(7) 0.2471(5) 0.0699(3) 0.054(2) Uani 1 1 d . . .
N3 N 0.4297(7) 0.1299(5) 0.0294(3) 0.064(3) Uani 1 1 d . . .
N4 N 0.3013(7) 0.1363(5) 0.0761(3) 0.071(3) Uani 1 1 d . . .
H4A H 0.3595 0.1562 0.0889 0.085 Uiso 1 1 calc R . .
N5 N 0.3219(7) 0.3087(5) 0.1057(3) 0.065(3) Uani 1 1 d . . .
H5A H 0.3262 0.2935 0.0768 0.078 Uiso 1 1 calc R . .
N6 N 0.4458(5) 0.3894(4) 0.0648(3) 0.043(2) Uani 1 1 d . . .
N7 N 0.4527(6) 0.3163(4) -0.0272(3) 0.042(2) Uani 1 1 d . . .
N8 N 0.3115(6) 0.1855(4) -0.0914(3) 0.054(2) Uani 1 1 d . . .
H8A H 0.3094 0.2138 -0.0642 0.064 Uiso 1 1 calc R . .
N9 N 0.6513(6) 0.5026(4) 0.3503(2) 0.046(2) Uani 1 1 d . . .
H9A H 0.6271 0.4715 0.3673 0.055 Uiso 1 1 calc R . .
N10 N 0.6560(5) 0.5437(4) 0.4446(3) 0.0418(19) Uani 1 1 d . . .
N11 N 0.5830(6) 0.4184(4) 0.4865(3) 0.044(2) Uani 1 1 d . . .
N12 N 0.5181(6) 0.2582(4) 0.4323(2) 0.047(2) Uani 1 1 d . . .
H12A H 0.5355 0.3038 0.4223 0.056 Uiso 1 1 calc R . .
N13 N 0.6420(6) 0.2301(4) 0.3825(3) 0.051(2) Uani 1 1 d . . .
H13A H 0.6653 0.2562 0.4124 0.062 Uiso 1 1 calc R . .
N14 N 0.7837(5) 0.3744(4) 0.4179(3) 0.042(2) Uani 1 1 d . . .
N15 N 0.8287(6) 0.4581(4) 0.5139(3) 0.046(2) Uani 1 1 d . . .
N16 N 0.7793(5) 0.3751(4) 0.5836(3) 0.044(2) Uani 1 1 d . . .
H16A H 0.7729 0.3524 0.5538 0.053 Uiso 1 1 calc R . .
C1 C 0.6289(4) 0.3861(3) 0.20625(15) 0.045(3) Uani 1 1 d G . .
C2 C 0.6915(4) 0.4631(3) 0.2292(2) 0.047(3) Uani 1 1 d G . .
H2B H 0.7299 0.4892 0.2130 0.057 Uiso 1 1 calc R . .
C3 C 0.6969(4) 0.5009(3) 0.27650(19) 0.049(3) Uani 1 1 d G . .
H3B H 0.7388 0.5524 0.2919 0.059 Uiso 1 1 calc R . .
C4 C 0.6396(4) 0.4618(3) 0.30077(15) 0.041(2) Uani 1 1 d G . .
C5 C 0.5769(4) 0.3848(3) 0.27779(19) 0.045(3) Uani 1 1 d G . .
C6 C 0.5715(4) 0.3469(3) 0.23053(19) 0.050(3) Uani 1 1 d G . .
C7 C 0.4981(8) 0.2666(6) 0.2043(4) 0.057(3) Uani 1 1 d . . .
C10 C 0.5163(7) 0.3418(5) 0.3047(3) 0.043(2) Uani 1 1 d . . .
C8 C 0.4385(4) 0.2243(3) 0.2313(2) 0.055(3) Uani 1 1 d G . .
C9 C 0.4412(4) 0.2641(3) 0.2778(2) 0.048(3) Uani 1 1 d G . .
C11 C 0.3795(5) 0.2281(4) 0.30080(17) 0.056(3) Uani 1 1 d G . .
H11B H 0.3814 0.2548 0.3319 0.067 Uiso 1 1 calc R . .
C12 C 0.3152(4) 0.1523(4) 0.2773(2) 0.064(3) Uani 1 1 d G . .
H12B H 0.2739 0.1283 0.2927 0.077 Uiso 1 1 calc R . .
C13 C 0.3124(5) 0.1125(3) 0.2309(2) 0.077(4) Uani 1 1 d G . .
H13B H 0.2694 0.0618 0.2152 0.093 Uiso 1 1 calc R . .
C14 C 0.3741(5) 0.1485(4) 0.20784(18) 0.070(4) Uani 1 1 d G . .
H14B H 0.3723 0.1219 0.1767 0.084 Uiso 1 1 calc R . .
C15 C 0.6954(8) 0.3664(6) 0.1351(3) 0.048(3) Uani 1 1 d . . .
C16 C 0.6781(8) 0.3038(6) 0.0873(3) 0.055(3) Uani 1 1 d . . .
C17 C 0.7491(9) 0.3108(7) 0.0645(4) 0.071(4) Uani 1 1 d . . .
H17A H 0.8030 0.3531 0.0775 0.085 Uiso 1 1 calc R . .
C18 C 0.7355(9) 0.2524(8) 0.0220(4) 0.070(3) Uani 1 1 d . . .
C19 C 0.6503(4) 0.1910(4) 0.0018(2) 0.067(4) Uani 1 1 d G . .
C20 C 0.6352(5) 0.1334(5) -0.0417(2) 0.069(3) Uani 1 1 d G . .
H20A H 0.6809 0.1347 -0.0575 0.083 Uiso 1 1 calc R . .
C21 C 0.5519(6) 0.0739(4) -0.06144(18) 0.074(4) Uani 1 1 d G . .
H21A H 0.5418 0.0354 -0.0905 0.089 Uiso 1 1 calc R . .
C22 C 0.4836(5) 0.0720(4) -0.0377(2) 0.066(4) Uani 1 1 d G . .
C26 C 0.4987(5) 0.1296(4) 0.0058(2) 0.056(3) Uani 1 1 d G . .
C27 C 0.5820(5) 0.1891(3) 0.02554(18) 0.058(3) Uani 1 1 d G . .
C23 C 0.3930(10) 0.0123(6) -0.0584(4) 0.068(4) Uani 1 1 d . . .
C24 C 0.3294(9) 0.0147(6) -0.0343(4) 0.068(4) Uani 1 1 d . . .
H24A H 0.2722 -0.0232 -0.0465 0.082 Uiso 1 1 calc R . .
C25 C 0.3490(9) 0.0736(6) 0.0088(4) 0.066(4) Uani 1 1 d . . .
C28 C 0.2748(10) 0.0800(7) 0.0331(4) 0.083(5) Uani 1 1 d . . .
C29 C 0.2408(6) 0.1662(5) 0.1024(3) 0.086(4) Uani 1 1 d G . .
C30 C 0.1718(7) 0.1096(4) 0.1120(3) 0.136(8) Uani 1 1 d G . .
H30A H 0.1613 0.0512 0.0996 0.163 Uiso 1 1 calc R . .
C31 C 0.1185(7) 0.1401(5) 0.1400(4) 0.144(8) Uani 1 1 d G . .
H31A H 0.0723 0.1022 0.1464 0.172 Uiso 1 1 calc R . .
C32 C 0.1341(6) 0.2273(6) 0.1585(3) 0.146(8) Uani 1 1 d G . .
H32A H 0.0984 0.2478 0.1772 0.175 Uiso 1 1 calc R . .
C33 C 0.2031(6) 0.2840(4) 0.1490(3) 0.095(5) Uani 1 1 d G . .
H33A H 0.2136 0.3423 0.1613 0.115 Uiso 1 1 calc R . .
C34 C 0.2565(5) 0.2534(4) 0.1209(3) 0.074(4) Uani 1 1 d G . .
C35 C 0.3772(7) 0.3825(6) 0.1333(4) 0.054(3) Uani 1 1 d . . .
C36 C 0.4460(7) 0.4277(5) 0.1100(3) 0.042(2) Uani 1 1 d . . .
C37 C 0.5085(7) 0.5032(5) 0.1388(4) 0.048(3) Uani 1 1 d . . .
H37A H 0.5018 0.5278 0.1685 0.057 Uiso 1 1 calc R . .
C38 C 0.5792(7) 0.5398(5) 0.1225(3) 0.045(2) Uani 1 1 d . . .
C39 C 0.5855(4) 0.4973(3) 0.07535(16) 0.047(3) Uani 1 1 d G . .
C40 C 0.6611(4) 0.5272(3) 0.05961(19) 0.043(2) Uani 1 1 d G . .
H40A H 0.7058 0.5750 0.0783 0.051 Uiso 1 1 calc R . .
C41 C 0.6699(4) 0.4856(3) 0.0159(2) 0.050(3) Uani 1 1 d G . .
H41A H 0.7205 0.5057 0.0054 0.060 Uiso 1 1 calc R . .
C42 C 0.6030(4) 0.4142(3) -0.01199(17) 0.054(3) Uani 1 1 d G . .
C46 C 0.5274(4) 0.3843(3) 0.00375(19) 0.038(2) Uani 1 1 d G . .
C47 C 0.5186(4) 0.4258(3) 0.0474(2) 0.046(3) Uani 1 1 d G . .
C43 C 0.6141(7) 0.3701(5) -0.0564(3) 0.043(2) Uani 1 1 d . . .
C44 C 0.5456(7) 0.3038(6) -0.0847(3) 0.047(3) Uani 1 1 d . . .
H44A H 0.5504 0.2748 -0.1139 0.056 Uiso 1 1 calc R . .
C45 C 0.4649(7) 0.2789(6) -0.0688(3) 0.046(3) Uani 1 1 d . . .
C48 C 0.3901(8) 0.2054(6) -0.1030(3) 0.051(3) Uani 1 1 d . . .
C49 C 0.2313(4) 0.1235(4) -0.1186(2) 0.061(3) Uani 1 1 d G . .
C50 C 0.2167(5) 0.0866(4) -0.1672(2) 0.057(3) Uani 1 1 d G . .
H50A H 0.2620 0.1004 -0.1825 0.068 Uiso 1 1 calc R . .
C51 C 0.1342(6) 0.0290(5) -0.19283(19) 0.086(4) Uani 1 1 d G . .
H51A H 0.1244 0.0043 -0.2253 0.103 Uiso 1 1 calc R . .
C52 C 0.0665(5) 0.0084(6) -0.1699(3) 0.137(7) Uani 1 1 d G . .
H52A H 0.0113 -0.0301 -0.1871 0.164 Uiso 1 1 calc R . .
C53 C 0.0811(5) 0.0453(7) -0.1214(3) 0.153(9) Uani 1 1 d G . .
H53A H 0.0358 0.0315 -0.1060 0.184 Uiso 1 1 calc R . .
C54 C 0.1636(6) 0.1029(6) -0.0957(2) 0.108(6) Uani 1 1 d G . .
H54A H 0.1734 0.1276 -0.0632 0.130 Uiso 1 1 calc R . .
C55 C 0.6960(8) 0.5843(6) 0.3737(4) 0.054(3) Uani 1 1 d . . .
C56 C 0.6947(7) 0.6080(6) 0.4261(3) 0.047(3) Uani 1 1 d . . .
C57 C 0.7341(7) 0.6914(5) 0.4509(3) 0.048(3) Uani 1 1 d . . .
H57A H 0.7620 0.7314 0.4364 0.057 Uiso 1 1 calc R . .
C58 C 0.7306(7) 0.7129(6) 0.4978(3) 0.048(3) Uani 1 1 d . . .
C59 C 0.6912(5) 0.6472(3) 0.5204(2) 0.047(3) Uani 1 1 d G . .
C60 C 0.6891(5) 0.6669(3) 0.5683(2) 0.062(3) Uani 1 1 d G . .
H60A H 0.7131 0.7225 0.5864 0.074 Uiso 1 1 calc R . .
C61 C 0.6512(5) 0.6036(3) 0.58917(15) 0.056(3) Uani 1 1 d G . .
H61A H 0.6498 0.6168 0.6212 0.067 Uiso 1 1 calc R . .
C62 C 0.6153(5) 0.5205(3) 0.5621(2) 0.043(2) Uani 1 1 d G . .
C66 C 0.6174(4) 0.5008(3) 0.51415(19) 0.048(3) Uani 1 1 d G . .
C67 C 0.6554(5) 0.5641(3) 0.49328(16) 0.045(2) Uani 1 1 d G . .
C63 C 0.5774(7) 0.4554(6) 0.5834(3) 0.050(3) Uani 1 1 d . . .
C64 C 0.5422(7) 0.3733(5) 0.5562(3) 0.047(3) Uani 1 1 d . . .
H64A H 0.5177 0.3295 0.5695 0.057 Uiso 1 1 calc R . .
C65 C 0.5445(7) 0.3577(5) 0.5070(3) 0.043(2) Uani 1 1 d . . .
C68 C 0.5101(8) 0.2681(6) 0.4775(4) 0.053(3) Uani 1 1 d . . .
C69 C 0.5002(5) 0.1789(3) 0.3994(2) 0.051(3) Uani 1 1 d G . .
C70 C 0.4211(4) 0.1161(4) 0.3922(2) 0.060(3) Uani 1 1 d G . .
H70A H 0.3802 0.1245 0.4104 0.072 Uiso 1 1 calc R . .
C71 C 0.4030(4) 0.0408(3) 0.3578(2) 0.070(4) Uani 1 1 d G . .
H71A H 0.3501 -0.0012 0.3529 0.083 Uiso 1 1 calc R . .
C72 C 0.4640(5) 0.0282(3) 0.3306(2) 0.077(4) Uani 1 1 d G . .
H72A H 0.4519 -0.0222 0.3075 0.093 Uiso 1 1 calc R . .
C73 C 0.5432(5) 0.0910(4) 0.3378(2) 0.063(3) Uani 1 1 d G . .
H73A H 0.5840 0.0826 0.3196 0.075 Uiso 1 1 calc R . .
C74 C 0.5613(4) 0.1663(3) 0.3723(2) 0.050(3) Uani 1 1 d G . .
C75 C 0.6882(8) 0.2561(5) 0.3510(4) 0.053(3) Uani 1 1 d . . .
C76 C 0.7649(7) 0.3345(6) 0.3712(3) 0.048(3) Uani 1 1 d . . .
C77 C 0.8140(7) 0.3647(5) 0.3386(3) 0.045(2) Uani 1 1 d . . .
H77A H 0.8025 0.3327 0.3074 0.054 Uiso 1 1 calc R . .
C78 C 0.8770(7) 0.4403(6) 0.3540(3) 0.048(3) Uani 1 1 d . . .
C79 C 0.8926(4) 0.4883(3) 0.40315(16) 0.045(2) Uani 1 1 d G . .
C80 C 0.9497(4) 0.5697(3) 0.41845(19) 0.046(3) Uani 1 1 d G . .
H80A H 0.9780 0.5935 0.3973 0.055 Uiso 1 1 calc R . .
C81 C 0.9645(4) 0.6157(3) 0.4653(2) 0.051(3) Uani 1 1 d G . .
H81A H 1.0027 0.6702 0.4756 0.061 Uiso 1 1 calc R . .
C82 C 0.9222(4) 0.5802(3) 0.49693(16) 0.045(2) Uani 1 1 d G . .
C86 C 0.8651(4) 0.4987(3) 0.48163(18) 0.040(2) Uani 1 1 d G . .
C87 C 0.8502(4) 0.4528(3) 0.4347(2) 0.047(3) Uani 1 1 d G . .
C83 C 0.9384(7) 0.6265(5) 0.5463(3) 0.046(3) Uani 1 1 d . . .
C84 C 0.8959(7) 0.5874(5) 0.5765(3) 0.046(3) Uani 1 1 d . . .
H84A H 0.9004 0.6172 0.6074 0.055 Uiso 1 1 calc R . .
C85 C 0.8465(7) 0.5032(6) 0.5600(3) 0.050(3) Uani 1 1 d . . .
C88 C 0.8122(8) 0.4591(6) 0.5975(3) 0.051(3) Uani 1 1 d . . .
C89 C 0.7533(5) 0.3185(3) 0.6138(2) 0.047(3) Uani 1 1 d G . .
C90 C 0.7908(4) 0.3370(3) 0.6639(2) 0.050(3) Uani 1 1 d G . .
H90A H 0.8334 0.3882 0.6792 0.060 Uiso 1 1 calc R . .
C91 C 0.7646(5) 0.2791(4) 0.69101(16) 0.066(3) Uani 1 1 d G . .
H91A H 0.7897 0.2915 0.7245 0.079 Uiso 1 1 calc R . .
C92 C 0.7009(5) 0.2027(3) 0.6681(2) 0.065(3) Uani 1 1 d G . .
H92A H 0.6834 0.1639 0.6862 0.078 Uiso 1 1 calc R . .
C93 C 0.6634(5) 0.1841(3) 0.6180(2) 0.073(4) Uani 1 1 d G . .
H93A H 0.6208 0.1330 0.6026 0.088 Uiso 1 1 calc R . .
C94 C 0.6896(5) 0.2420(4) 0.59084(16) 0.059(3) Uani 1 1 d G . .
H94A H 0.6645 0.2296 0.5573 0.070 Uiso 1 1 calc R . .
C95 C 0.8931(10) 0.2989(12) 0.0182(6) 0.165(7) Uani 1 1 d DU . .
H95A H 0.9105 0.3038 0.0531 0.198 Uiso 1 1 calc R . .
H95B H 0.9003 0.3558 0.0114 0.198 Uiso 1 1 calc R . .
C96 C 0.953(3) 0.247(2) -0.0059(13) 0.330(19) Uani 1 1 d DU . .
H96A H 1.0143 0.2848 0.0053 0.396 Uiso 1 1 calc R . .
C97 C 0.969(3) 0.162(3) 0.0092(17) 0.44(3) Uani 1 1 d DU . .
H97A H 1.0130 0.1420 -0.0055 0.666 Uiso 1 1 calc R . .
H97B H 0.9121 0.1200 -0.0014 0.666 Uiso 1 1 calc R . .
H97C H 0.9925 0.1723 0.0439 0.666 Uiso 1 1 calc R . .
C98 C 0.937(2) 0.217(2) -0.0621(12) 0.324(17) Uani 1 1 d DU . .
H98A H 0.9832 0.1865 -0.0676 0.486 Uiso 1 1 calc R . .
H98B H 0.9424 0.2660 -0.0766 0.486 Uiso 1 1 calc R . .
H98C H 0.8773 0.1801 -0.0765 0.486 Uiso 1 1 calc R . .
C99 C 0.2962(9) -0.0974(6) -0.1262(4) 0.070(4) Uani 1 1 d . . .
H99A H 0.2500 -0.0641 -0.1332 0.085 Uiso 1 1 calc R . .
H99B H 0.2780 -0.1365 -0.1066 0.085 Uiso 1 1 calc R . .
C100 C 0.3060(10) -0.1464(6) -0.1731(4) 0.081(4) Uani 1 1 d . . .
H10B H 0.3523 -0.1799 -0.1648 0.097 Uiso 1 1 calc R . .
C101 C 0.3359(11) -0.0879(7) -0.2049(4) 0.100(5) Uani 1 1 d . . .
H10C H 0.3876 -0.0431 -0.1857 0.149 Uiso 1 1 calc R . .
H10D H 0.2859 -0.0634 -0.2187 0.149 Uiso 1 1 calc R . .
H10E H 0.3531 -0.1203 -0.2305 0.149 Uiso 1 1 calc R . .
C102 C 0.2145(11) -0.2075(7) -0.2001(4) 0.105(5) Uani 1 1 d . . .
H10F H 0.2186 -0.2377 -0.2304 0.158 Uiso 1 1 calc R . .
H10G H 0.1674 -0.1760 -0.2061 0.158 Uiso 1 1 calc R . .
H10H H 0.1996 -0.2477 -0.1808 0.158 Uiso 1 1 calc R . .
C103 C 0.6388(7) 0.6556(5) 0.1912(3) 0.047(3) Uani 1 1 d . . .
H10I H 0.6332 0.6166 0.2128 0.056 Uiso 1 1 calc R . .
H10J H 0.5851 0.6800 0.1858 0.056 Uiso 1 1 calc R . .
C104 C 0.7254(7) 0.7258(5) 0.2134(4) 0.050(3) Uani 1 1 d . . .
H10K H 0.7341 0.7581 0.1886 0.061 Uiso 1 1 calc R . .
C105 C 0.7136(9) 0.7881(6) 0.2564(4) 0.069(3) Uani 1 1 d . . .
H10L H 0.6602 0.8102 0.2454 0.103 Uiso 1 1 calc R . .
H10M H 0.7670 0.8345 0.2687 0.103 Uiso 1 1 calc R . .
H10N H 0.7064 0.7584 0.2816 0.103 Uiso 1 1 calc R . .
C106 C 0.8105(8) 0.6890(7) 0.2287(4) 0.073(3) Uani 1 1 d . . .
H10O H 0.8159 0.6512 0.2011 0.110 Uiso 1 1 calc R . .
H10P H 0.8044 0.6580 0.2535 0.110 Uiso 1 1 calc R . .
H10Q H 0.8644 0.7348 0.2409 0.110 Uiso 1 1 calc R . .
C107 C 0.7035(7) 0.3575(6) -0.1120(4) 0.056(3) Uani 1 1 d . . .
H10R H 0.6538 0.3604 -0.1392 0.068 Uiso 1 1 calc R . .
H10S H 0.7014 0.2978 -0.1114 0.068 Uiso 1 1 calc R . .
C108 C 0.7944(9) 0.3990(7) -0.1180(4) 0.071(4) Uani 1 1 d . . .
H10T H 0.8445 0.3957 -0.0907 0.085 Uiso 1 1 calc R . .
C109 C 0.7963(13) 0.4917(8) -0.1200(7) 0.145(8) Uani 1 1 d . . .
H10U H 0.7898 0.5213 -0.0901 0.218 Uiso 1 1 calc R . .
H10V H 0.7465 0.4948 -0.1465 0.218 Uiso 1 1 calc R . .
H10W H 0.8537 0.5179 -0.1245 0.218 Uiso 1 1 calc R . .
C110 C 0.8058(9) 0.3531(8) -0.1649(4) 0.088(4) Uani 1 1 d . . .
H11C H 0.8086 0.2952 -0.1630 0.133 Uiso 1 1 calc R . .
H11D H 0.8616 0.3818 -0.1701 0.133 Uiso 1 1 calc R . .
H11E H 0.7544 0.3530 -0.1914 0.133 Uiso 1 1 calc R . .
C111 C 0.7954(10) 0.8618(6) 0.5045(4) 0.086(4) Uani 1 1 d D . .
C112 C 0.770(2) 0.9375(10) 0.5351(7) 0.102(11) Uani 0.50 1 d PD A 1
C113 C 0.8205(16) 0.9602(14) 0.5902(7) 0.069(4) Uiso 0.50 1 d PD A 1
C114 C 0.787(2) 1.0179(13) 0.5134(9) 0.085(6) Uiso 0.50 1 d PD A 1
C12B C 0.8344(17) 0.9498(9) 0.5404(7) 0.102(11) Uani 0.50 1 d PD A 2
C13B C 0.8787(17) 1.0213(12) 0.5185(8) 0.069(4) Uiso 0.50 1 d PD A 2
C14B C 0.7406(18) 0.9678(18) 0.5432(11) 0.085(6) Uiso 0.50 1 d PD A 2
C115 C 0.5575(8) 0.4123(6) 0.6561(3) 0.055(3) Uani 1 1 d . . .
H11N H 0.5910 0.3681 0.6511 0.067 Uiso 1 1 calc R . .
H11O H 0.4921 0.3867 0.6446 0.067 Uiso 1 1 calc R . .
C116 C 0.5854(8) 0.4574(6) 0.7104(3) 0.060(3) Uani 1 1 d . . .
H11P H 0.5504 0.5014 0.7144 0.071 Uiso 1 1 calc R . .
C117 C 0.5575(9) 0.3867(7) 0.7387(4) 0.072(3) Uiso 1 1 d . . .
H11Q H 0.5685 0.4127 0.7722 0.108 Uiso 1 1 calc R . .
H11R H 0.5936 0.3447 0.7361 0.108 Uiso 1 1 calc R . .
H11S H 0.4934 0.3597 0.7249 0.108 Uiso 1 1 calc R . .
C118 C 0.6882(8) 0.4986(7) 0.7305(4) 0.069(3) Uiso 1 1 d . . .
H11T H 0.7054 0.5381 0.7113 0.103 Uiso 1 1 calc R . .
H11U H 0.7227 0.4551 0.7293 0.103 Uiso 1 1 calc R . .
H11V H 0.7010 0.5285 0.7635 0.103 Uiso 1 1 calc R . .
C119 C 0.9239(7) 0.4229(6) 0.2802(3) 0.053(3) Uani 1 1 d . . .
H11W H 0.8624 0.4124 0.2584 0.063 Uiso 1 1 calc R . .
H11X H 0.9380 0.3684 0.2843 0.063 Uiso 1 1 calc R . .
C120 C 0.9929(8) 0.4713(6) 0.2595(3) 0.054(3) Uani 1 1 d . . .
H12D H 1.0536 0.4823 0.2831 0.065 Uiso 1 1 calc R . .
C121 C 0.9754(8) 0.5537(6) 0.2511(4) 0.067(3) Uiso 1 1 d . . .
H12E H 0.9844 0.5915 0.2816 0.100 Uiso 1 1 calc R . .
H12F H 0.9133 0.5456 0.2315 0.100 Uiso 1 1 calc R . .
H12G H 1.0172 0.5780 0.2345 0.100 Uiso 1 1 calc R . .
C122 C 0.9953(8) 0.4124(7) 0.2132(4) 0.069(3) Uiso 1 1 d . . .
H12H H 1.0443 0.4387 0.2016 0.103 Uiso 1 1 calc R . .
H12I H 0.9378 0.4031 0.1888 0.103 Uiso 1 1 calc R . .
H12J H 1.0054 0.3587 0.2202 0.103 Uiso 1 1 calc R . .
C123 C 1.0091(8) 0.7548(6) 0.6072(3) 0.059(3) Uani 1 1 d . . .
H12K H 1.0241 0.7196 0.6306 0.071 Uiso 1 1 calc R . .
H12L H 0.9545 0.7742 0.6103 0.071 Uiso 1 1 calc R . .
C124 C 1.0901(9) 0.8315(6) 0.6154(4) 0.068(4) Uani 1 1 d . . .
H12M H 1.1428 0.8095 0.6100 0.081 Uiso 1 1 calc R . .
C125 C 1.0662(9) 0.8885(7) 0.5796(4) 0.079(3) Uiso 1 1 d . . .
H12N H 1.1190 0.9335 0.5838 0.119 Uiso 1 1 calc R . .
H12O H 1.0165 0.9130 0.5855 0.119 Uiso 1 1 calc R . .
H12P H 1.0479 0.8551 0.5471 0.119 Uiso 1 1 calc R . .
C126 C 1.1174(9) 0.8825(8) 0.6691(4) 0.083(4) Uiso 1 1 d . . .
H12Q H 1.1725 0.9259 0.6753 0.125 Uiso 1 1 calc R . .
H12R H 1.1280 0.8441 0.6907 0.125 Uiso 1 1 calc R . .
H12S H 1.0685 0.9086 0.6744 0.125 Uiso 1 1 calc R . .
C127 C 0.4572(11) 0.9046(9) 0.1978(5) 0.103(5) Uiso 1 1 d . . .
H15B H 0.4939 0.8964 0.1754 0.124 Uiso 1 1 calc R . .
H15C H 0.4867 0.9579 0.2212 0.124 Uiso 1 1 calc R . .
Cl1 Cl 0.4490(3) 0.8192(2) 0.22773(14) 0.1035(13) Uani 1 1 d . . .
Cl2 Cl 0.3421(4) 0.9085(3) 0.16501(16) 0.138(2) Uani 1 1 d . . .
C128 C 0.9275(11) 0.7770(9) 0.3731(5) 0.103(5) Uiso 1 1 d . . .
Cl3 Cl 1.0356(3) 0.7624(2) 0.36928(15) 0.1013(13) Uani 1 1 d . B .
Cl4A Cl 0.9444(8) 0.8532(7) 0.4266(4) 0.136(4) Uani 0.50 1 d P B 1
Cl4B Cl 0.8993(8) 0.8655(6) 0.3869(5) 0.150(5) Uani 0.50 1 d P B 2
C129 C 0.9171(18) 0.5490(14) 0.1114(9) 0.070(6) Uiso 0.50 1 d P . .
H19B H 0.9648 0.5324 0.1341 0.084 Uiso 0.50 1 calc PR . .
H19C H 0.8580 0.5152 0.1107 0.084 Uiso 0.50 1 calc PR . .
Cl5 Cl 0.9215(5) 0.6625(6) 0.1309(2) 0.116(3) Uani 0.50 1 d P . .
Cl6 Cl 0.9322(5) 0.5309(5) 0.0573(4) 0.133(4) Uani 0.50 1 d P . .
C130 C 0.929(3) 0.138(2) 0.7461(13) 0.129(11) Uiso 0.50 1 d P . .
Cl7 Cl 0.8391(6) 0.1096(6) 0.7677(4) 0.133(4) Uani 0.50 1 d P . .
Cl8 Cl 0.9531(12) 0.0650(8) 0.7069(4) 0.220(7) Uani 0.50 1 d P . .
O19 O 0.7324(5) 0.2782(4) 0.4867(2) 0.0508(18) Uani 1 1 d . . .
C131 C 0.7921(10) 0.2179(8) 0.4868(5) 0.083(4) Uani 1 1 d . . .
O20 O 0.7143(6) 0.7405(4) 0.0002(2) 0.060(2) Uani 1 1 d . . .
C132 C 0.7844(10) 0.6978(9) 0.0067(5) 0.095(5) Uani 1 1 d . . .
H13C H 0.7653 0.6452 -0.0172 0.113 Uiso 1 1 d R . .
H13D H 0.7960 0.6841 0.0382 0.113 Uiso 1 1 d R . .
H13E H 0.8337 0.7277 0.0039 0.113 Uiso 1 1 d R . .
O21 O 0.9039(8) 0.6720(6) 0.6914(3) 0.117(4) Uani 1 1 d . . .
H23A H 0.8695 0.6259 0.6765 0.176 Uiso 1 1 calc R . .
C133 C 0.8527(12) 0.7274(9) 0.7053(5) 0.106(5) Uani 1 1 d . . .
H13F H 0.8209 0.7082 0.7280 0.127 Uiso 1 1 calc R . .
H13G H 0.8089 0.7375 0.6777 0.127 Uiso 1 1 calc R . .
C134 C 0.925(2) 0.799(2) 0.7274(11) 0.237(12) Uiso 1 1 d . . .
C135 C 0.606(3) 0.889(2) 0.3670(13) 0.129(11) Uiso 0.50 1 d P C 1
Cl9 Cl 0.6980(8) 0.9430(7) 0.3634(4) 0.162(4) Uani 0.50 1 d P C 1
Cl10 Cl 0.6010(8) 0.7997(5) 0.3687(4) 0.152(4) Uani 0.50 1 d P C 1
O22 O 0.5788(10) 0.8289(8) 0.4089(6) 0.069(5) Uani 0.50 1 d P D 2
O23 O 0.5454(13) 0.9448(10) 0.4683(6) 0.162(12) Uani 0.50 1 d PD . .
C136 C 0.5000 1.0000 0.5000 0.164(11) Uiso 1 2 d SD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O4 C95 118.1(10) . . ?
C23 O5 C99 117.0(9) . . ?
C38 O8 C103 117.2(7) . . ?
C43 O9 C107 116.6(7) . . ?
C58 O12 C111 115.6(7) . . ?
C63 O13 C115 117.5(7) . . ?
C78 O16 C119 117.2(7) . . ?
C83 O17 C123 116.0(7) . . ?
C15 N1 C1 127.3(8) . . ?
C15 N1 H1A 116.4 . . ?
C1 N1 H1A 116.4 . . ?
C16 N2 C27 117.6(8) . . ?
C25 N3 C26 118.2(8) . . ?
C28 N4 C29 125.8(10) . . ?
C28 N4 H4A 117.1 . . ?
C29 N4 H4A 117.1 . . ?
C35 N5 C34 124.8(7) . . ?
C35 N5 H5A 117.6 . . ?
C34 N5 H5A 117.6 . . ?
C36 N6 C47 116.2(7) . . ?
C45 N7 C46 116.4(7) . . ?
C48 N8 C49 127.5(7) . . ?
C48 N8 H8A 116.3 . . ?
C49 N8 H8A 116.3 . . ?
C55 N9 C4 128.0(7) . . ?
C55 N9 H9A 116.0 . . ?
C4 N9 H9A 116.0 . . ?
C56 N10 C67 117.1(7) . . ?
C65 N11 C66 118.1(6) . . ?
C68 N12 C69 125.2(7) . . ?
C68 N12 H12A 117.4 . . ?
C69 N12 H12A 117.4 . . ?
C75 N13 C74 128.2(7) . . ?
C75 N13 H13A 115.9 . . ?
C74 N13 H13A 115.9 . . ?
C76 N14 C87 118.2(7) . . ?
C85 N15 C86 117.6(7) . . ?
C88 N16 C89 126.1(7) . . ?
C88 N16 H16A 117.0 . . ?
C89 N16 H16A 117.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N1 118.3(5) . . ?
C6 C1 N1 121.7(5) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2B 120.0 . . ?
C1 C2 H2B 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N9 122.8(5) . . ?
C3 C4 N9 117.2(5) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C10 119.7(5) . . ?
C6 C5 C10 120.3(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 119.7(5) . . ?
C1 C6 C7 120.1(5) . . ?
O1 C7 C8 118.6(8) . . ?
O1 C7 C6 122.0(8) . . ?
C8 C7 C6 119.3(7) . . ?
O2 C10 C9 118.7(7) . . ?
O2 C10 C5 121.9(8) . . ?
C9 C10 C5 119.3(7) . . ?
C9 C8 C14 120.0 . . ?
C9 C8 C7 120.5(5) . . ?
C14 C8 C7 119.3(5) . . ?
C11 C9 C8 120.0 . . ?
C11 C9 C10 120.1(5) . . ?
C8 C9 C10 119.7(5) . . ?
C9 C11 C12 120.0 . . ?
C9 C11 H11B 120.0 . . ?
C12 C11 H11B 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12B 120.0 . . ?
C11 C12 H12B 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13B 120.0 . . ?
C14 C13 H13B 120.0 . . ?
C13 C14 C8 120.0 . . ?
C13 C14 H14B 120.0 . . ?
C8 C14 H14B 120.0 . . ?
O3 C15 N1 125.9(9) . . ?
O3 C15 C16 121.2(9) . . ?
N1 C15 C16 112.8(9) . . ?
N2 C16 C17 125.0(9) . . ?
N2 C16 C15 118.1(9) . . ?
C17 C16 C15 116.9(10) . . ?
C18 C17 C16 117.3(11) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
O4 C18 C17 125.6(12) . . ?
O4 C18 C19 114.6(9) . . ?
C17 C18 C19 119.8(10) . . ?
C20 C19 C27 120.0 . . ?
C20 C19 C18 120.1(6) . . ?
C27 C19 C18 119.9(6) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C26 120.0 . . ?
C21 C22 C23 121.8(6) . . ?
C26 C22 C23 118.2(6) . . ?
C22 C26 C27 120.0 . . ?
C22 C26 N3 120.7(6) . . ?
C27 C26 N3 119.3(6) . . ?
C26 C27 C19 120.0 . . ?
C26 C27 N2 119.7(6) . . ?
C19 C27 N2 120.3(6) . . ?
C24 C23 O5 127.8(11) . . ?
C24 C23 C22 118.9(9) . . ?
O5 C23 C22 113.3(10) . . ?
C23 C24 C25 119.9(11) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N3 C25 C24 124.2(11) . . ?
N3 C25 C28 116.7(8) . . ?
C24 C25 C28 119.0(11) . . ?
O6 C28 N4 122.9(11) . . ?
O6 C28 C25 122.2(10) . . ?
N4 C28 C25 114.8(11) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 N4 121.5(6) . . ?
C34 C29 N4 118.4(6) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 N5 122.6(6) . . ?
C29 C34 N5 117.1(6) . . ?
O7 C35 N5 125.1(9) . . ?
O7 C35 C36 119.9(9) . . ?
N5 C35 C36 115.0(8) . . ?
N6 C36 C37 125.4(8) . . ?
N6 C36 C35 117.9(8) . . ?
C37 C36 C35 116.6(8) . . ?
C38 C37 C36 119.1(8) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.5 . . ?
O8 C38 C37 126.6(8) . . ?
O8 C38 C39 116.0(8) . . ?
C37 C38 C39 117.3(8) . . ?
C40 C39 C47 120.0 . . ?
C40 C39 C38 119.3(5) . . ?
C47 C39 C38 120.7(5) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C46 C42 C41 120.0 . . ?
C46 C42 C43 120.4(5) . . ?
C41 C42 C43 119.6(5) . . ?
C47 C46 C42 120.0 . . ?
C47 C46 N7 119.1(4) . . ?
C42 C46 N7 120.6(4) . . ?
C46 C47 C39 120.0 . . ?
C46 C47 N6 118.7(5) . . ?
C39 C47 N6 121.0(5) . . ?
C44 C43 O9 124.7(8) . . ?
C44 C43 C42 118.7(8) . . ?
O9 C43 C42 116.5(7) . . ?
C43 C44 C45 118.9(9) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
N7 C45 C44 124.4(9) . . ?
N7 C45 C48 119.7(8) . . ?
C44 C45 C48 115.9(8) . . ?
O10 C48 N8 124.4(9) . . ?
O10 C48 C45 118.1(9) . . ?
N8 C48 C45 117.4(8) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 N8 122.5(5) . . ?
C54 C49 N8 117.4(5) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
O11 C55 N9 124.9(9) . . ?
O11 C55 C56 120.1(9) . . ?
N9 C55 C56 114.9(8) . . ?
N10 C56 C57 125.9(8) . . ?
N10 C56 C55 116.2(8) . . ?
C57 C56 C55 117.8(8) . . ?
C58 C57 C56 117.5(8) . . ?
C58 C57 H57A 121.2 . . ?
C56 C57 H57A 121.2 . . ?
C57 C58 O12 125.9(9) . . ?
C57 C58 C59 119.6(8) . . ?
O12 C58 C59 114.5(7) . . ?
C60 C59 C67 120.0 . . ?
C60 C59 C58 120.8(5) . . ?
C67 C59 C58 119.2(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C61 C62 C66 120.0 . . ?
C61 C62 C63 120.2(5) . . ?
C66 C62 C63 119.8(5) . . ?
N11 C66 C67 118.8(5) . . ?
N11 C66 C62 121.2(5) . . ?
C67 C66 C62 120.0 . . ?
C66 C67 C59 120.0 . . ?
C66 C67 N10 119.5(5) . . ?
C59 C67 N10 120.5(5) . . ?
O13 C63 C64 124.4(9) . . ?
O13 C63 C62 116.0(8) . . ?
C64 C63 C62 119.5(7) . . ?
C63 C64 C65 117.9(8) . . ?
C63 C64 H64A 121.1 . . ?
C65 C64 H64A 121.1 . . ?
N11 C65 C64 123.4(8) . . ?
N11 C65 C68 117.9(8) . . ?
C64 C65 C68 118.5(8) . . ?
O14 C68 N12 123.8(9) . . ?
O14 C68 C65 121.4(9) . . ?
N12 C68 C65 114.8(9) . . ?
C70 C69 C74 120.0 . . ?
C70 C69 N12 121.4(5) . . ?
C74 C69 N12 118.5(5) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 N13 122.3(5) . . ?
C69 C74 N13 117.6(5) . . ?
O15 C75 N13 123.7(10) . . ?
O15 C75 C76 120.2(9) . . ?
N13 C75 C76 116.0(8) . . ?
N14 C76 C77 123.0(9) . . ?
N14 C76 C75 119.5(8) . . ?
C77 C76 C75 117.4(8) . . ?
C78 C77 C76 119.3(8) . . ?
C78 C77 H77A 120.3 . . ?
C76 C77 H77A 120.3 . . ?
C77 C78 O16 125.3(8) . . ?
C77 C78 C79 118.4(8) . . ?
O16 C78 C79 116.3(8) . . ?
C80 C79 C87 120.0 . . ?
C80 C79 C78 119.9(5) . . ?
C87 C79 C78 120.1(5) . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80A 120.0 . . ?
C81 C80 H80A 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81A 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C81 C82 C86 120.0 . . ?
C81 C82 C83 120.8(5) . . ?
C86 C82 C83 119.2(5) . . ?
C87 C86 C82 120.0 . . ?
C87 C86 N15 118.5(4) . . ?
C82 C86 N15 121.3(5) . . ?
C86 C87 C79 120.0 . . ?
C86 C87 N14 119.2(4) . . ?
C79 C87 N14 120.4(4) . . ?
O17 C83 C84 126.2(8) . . ?
O17 C83 C82 115.5(7) . . ?
C84 C83 C82 118.3(8) . . ?
C83 C84 C85 119.1(8) . . ?
C83 C84 H84A 120.5 . . ?
C85 C84 H84A 120.5 . . ?
N15 C85 C84 124.1(9) . . ?
N15 C85 C88 119.2(8) . . ?
C84 C85 C88 116.7(8) . . ?
O18 C88 N16 125.2(9) . . ?
O18 C88 C85 118.9(8) . . ?
N16 C88 C85 115.8(8) . . ?
C90 C89 C94 120.0 . . ?
C90 C89 N16 122.6(5) . . ?
C94 C89 N16 117.4(5) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90A 120.0 . . ?
C89 C90 H90A 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C92 C91 H91A 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92A 120.0 . . ?
C91 C92 H92A 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93A 120.0 . . ?
C94 C93 H93A 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94A 120.0 . . ?
C89 C94 H94A 120.0 . . ?
O4 C95 C96 104.5(19) . . ?
O4 C95 H95A 110.8 . . ?
C96 C95 H95A 111.0 . . ?
O4 C95 H95B 110.9 . . ?
C96 C95 H95B 110.7 . . ?
H95A C95 H95B 108.9 . . ?
C97 C96 C95 120(3) . . ?
C97 C96 C98 98(3) . . ?
C95 C96 C98 126(3) . . ?
C97 C96 H96A 103.5 . . ?
C95 C96 H96A 103.6 . . ?
C98 C96 H96A 103.7 . . ?
C96 C97 H97A 109.4 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.7 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.6 . . ?
C96 C98 H98B 109.3 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O5 C99 C100 106.3(10) . . ?
O5 C99 H99A 110.5 . . ?
C100 C99 H99A 110.5 . . ?
O5 C99 H99B 110.5 . . ?
C100 C99 H99B 110.5 . . ?
H99A C99 H99B 108.7 . . ?
C102 C100 C99 108.2(11) . . ?
C102 C100 C101 110.5(11) . . ?
C99 C100 C101 112.7(8) . . ?
C102 C100 H10B 108.5 . . ?
C99 C100 H10B 108.5 . . ?
C101 C100 H10B 108.5 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O8 C103 C104 107.9(7) . . ?
O8 C103 H10I 110.1 . . ?
C104 C103 H10I 110.1 . . ?
O8 C103 H10J 110.1 . . ?
C104 C103 H10J 110.1 . . ?
H10I C103 H10J 108.4 . . ?
C103 C104 C106 111.5(8) . . ?
C103 C104 C105 110.2(8) . . ?
C106 C104 C105 111.8(9) . . ?
C103 C104 H10K 107.7 . . ?
C106 C104 H10K 107.7 . . ?
C105 C104 H10K 107.7 . . ?
C104 C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
C104 C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C104 C106 H10Q 109.5 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O9 C107 C108 109.2(8) . . ?
O9 C107 H10R 109.8 . . ?
C108 C107 H10R 109.8 . . ?
O9 C107 H10S 109.8 . . ?
C108 C107 H10S 109.8 . . ?
H10R C107 H10S 108.3 . . ?
C107 C108 C110 109.1(9) . . ?
C107 C108 C109 109.4(10) . . ?
C110 C108 C109 109.2(11) . . ?
C107 C108 H10T 109.7 . . ?
C110 C108 H10T 109.7 . . ?
C109 C108 H10T 109.7 . . ?
C108 C109 H10U 109.5 . . ?
C108 C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C108 C109 H10W 109.5 . . ?
H10U C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C108 C110 H11C 109.5 . . ?
C108 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
O12 C111 C12B 113.1(10) . . ?
O12 C111 C112 98.7(10) . . ?
C12B C111 C112 35.1(14) . . ?
C114 C112 C113 109.6(18) . . ?
C114 C112 C111 109.5(15) . . ?
C113 C112 C111 115.7(17) . . ?
C14B C12B C13B 106(2) . . ?
C14B C12B C111 96.4(16) . . ?
C13B C12B C111 114.2(15) . . ?
O13 C115 C116 105.0(8) . . ?
O13 C115 H11N 110.7 . . ?
C116 C115 H11N 110.7 . . ?
O13 C115 H11O 110.7 . . ?
C116 C115 H11O 110.7 . . ?
H11N C115 H11O 108.8 . . ?
C118 C116 C115 113.0(8) . . ?
C118 C116 C117 110.2(10) . . ?
C115 C116 C117 106.4(8) . . ?
C118 C116 H11P 109.1 . . ?
C115 C116 H11P 109.1 . . ?
C117 C116 H11P 109.1 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
C116 C117 H11S 109.5 . . ?
H11Q C117 H11S 109.5 . . ?
H11R C117 H11S 109.5 . . ?
C116 C118 H11T 109.5 . . ?
C116 C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C116 C118 H11V 109.5 . . ?
H11T C118 H11V 109.5 . . ?
H11U C118 H11V 109.5 . . ?
O16 C119 C120 107.7(8) . . ?
O16 C119 H11W 110.2 . . ?
C120 C119 H11W 110.2 . . ?
O16 C119 H11X 110.2 . . ?
C120 C119 H11X 110.2 . . ?
H11W C119 H11X 108.5 . . ?
C121 C120 C119 113.7(8) . . ?
C121 C120 C122 112.3(9) . . ?
C119 C120 C122 107.7(8) . . ?
C121 C120 H12D 107.6 . . ?
C119 C120 H12D 107.6 . . ?
C122 C120 H12D 107.6 . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
H12E C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
O17 C123 C124 105.9(7) . . ?
O17 C123 H12K 110.6 . . ?
C124 C123 H12K 110.6 . . ?
O17 C123 H12L 110.6 . . ?
C124 C123 H12L 110.6 . . ?
H12K C123 H12L 108.7 . . ?
C125 C124 C123 110.9(10) . . ?
C125 C124 C126 111.4(9) . . ?
C123 C124 C126 109.6(8) . . ?
C125 C124 H12M 108.2 . . ?
C123 C124 H12M 108.2 . . ?
C126 C124 H12M 108.2 . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C125 H12P 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C124 C126 H12Q 109.5 . . ?
C124 C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C124 C126 H12S 109.5 . . ?
H12Q C126 H12S 109.5 . . ?
H12R C126 H12S 109.5 . . ?
Cl1 C127 Cl2 108.5(8) . . ?
Cl1 C127 H15B 110.0 . . ?
Cl2 C127 H15B 110.0 . . ?
Cl1 C127 H15C 110.0 . . ?
Cl2 C127 H15C 110.0 . . ?
H15B C127 H15C 108.4 . . ?
Cl4B C128 Cl3 127.3(10) . . ?
Cl4B C128 Cl4A 43.8(6) . . ?
Cl3 C128 Cl4A 107.8(10) . . ?
Cl6 C129 Cl5 109.8(12) . . ?
Cl6 C129 H19B 109.7 . . ?
Cl5 C129 H19B 109.7 . . ?
Cl6 C129 H19C 109.7 . . ?
Cl5 C129 H19C 109.7 . . ?
H19B C129 H19C 108.2 . . ?
Cl8 C130 Cl7 119(2) . . ?
O20 C132 H13C 108.5 . . ?
O20 C132 H13D 109.6 . . ?
H13C C132 H13D 108.1 . . ?
O20 C132 H13E 111.4 . . ?
H13C C132 H13E 109.6 . . ?
H13D C132 H13E 109.6 . . ?
C133 O21 H23A 109.5 . . ?
O21 C133 C134 97.8(18) . . ?
O21 C133 H13F 112.2 . . ?
C134 C133 H13F 112.2 . . ?
O21 C133 H13G 112.2 . . ?
C134 C133 H13G 112.2 . . ?
H13F C133 H13G 109.8 . . ?
Cl10 C135 Cl9 118(2) . . ?
O23 C136 O23 180.0(10) 2_676 . ?
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
O1 C7 1.255(10) . ?
O2 C10 1.250(10) . ?
O3 C15 1.222(11) . ?
O4 C18 1.354(12) . ?
O4 C95 1.496(9) . ?
O5 C23 1.365(11) . ?
O5 C99 1.454(13) . ?
O6 C28 1.243(14) . ?
O7 C35 1.218(10) . ?
O8 C38 1.346(11) . ?
O8 C103 1.441(9) . ?
O9 C43 1.360(10) . ?
O9 C107 1.430(10) . ?
O10 C48 1.246(10) . ?
O11 C55 1.228(10) . ?
O12 C58 1.374(10) . ?
O12 C111 1.471(12) . ?
O13 C63 1.360(10) . ?
O13 C115 1.450(10) . ?
O14 C68 1.237(11) . ?
O15 C75 1.244(11) . ?
O16 C78 1.362(10) . ?
O16 C119 1.470(9) . ?
O17 C83 1.371(10) . ?
O17 C123 1.453(10) . ?
O18 C88 1.227(10) . ?
N1 C15 1.384(11) . ?
N1 C1 1.434(7) . ?
N1 H1A 0.8600 . ?
N2 C16 1.339(13) . ?
N2 C27 1.413(8) . ?
N3 C25 1.340(14) . ?
N3 C26 1.399(10) . ?
N4 C28 1.348(12) . ?
N4 C29 1.444(10) . ?
N4 H4A 0.8600 . ?
N5 C35 1.342(12) . ?
N5 C34 1.429(9) . ?
N5 H5A 0.8600 . ?
N6 C36 1.361(10) . ?
N6 C47 1.415(8) . ?
N7 C45 1.336(10) . ?
N7 C46 1.441(9) . ?
N8 C48 1.333(11) . ?
N8 C49 1.410(10) . ?
N8 H8A 0.8600 . ?
N9 C55 1.363(11) . ?
N9 C4 1.440(7) . ?
N9 H9A 0.8600 . ?
N10 C56 1.363(11) . ?
N10 C67 1.404(8) . ?
N11 C65 1.356(11) . ?
N11 C66 1.386(8) . ?
N12 C68 1.340(11) . ?
N12 C69 1.416(7) . ?
N12 H12A 0.8600 . ?
N13 C75 1.363(11) . ?
N13 C74 1.404(9) . ?
N13 H13A 0.8600 . ?
N14 C76 1.345(10) . ?
N14 C87 1.415(8) . ?
N15 C85 1.359(11) . ?
N15 C86 1.400(8) . ?
N16 C88 1.327(11) . ?
N16 C89 1.444(8) . ?
N16 H16A 0.8600 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2B 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3B 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.508(9) . ?
C6 C7 1.516(11) . ?
C7 C8 1.495(10) . ?
C10 C9 1.504(10) . ?
C8 C9 1.3900 . ?
C8 C14 1.3900 . ?
C9 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11B 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12B 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13B 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C16 1.520(12) . ?
C16 C17 1.410(14) . ?
C17 C18 1.378(14) . ?
C17 H17A 0.9300 . ?
C18 C19 1.424(14) . ?
C19 C20 1.3900 . ?
C19 C27 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9300 . ?
C22 C26 1.3900 . ?
C22 C23 1.473(13) . ?
C26 C27 1.3900 . ?
C23 C24 1.338(15) . ?
C24 C25 1.382(13) . ?
C24 H24A 0.9300 . ?
C25 C28 1.494(16) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C35 C36 1.536(12) . ?
C36 C37 1.412(13) . ?
C37 C38 1.370(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.468(9) . ?
C39 C40 1.3900 . ?
C39 C47 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 C46 1.3900 . ?
C42 C43 1.439(9) . ?
C46 C47 1.3900 . ?
C43 C44 1.356(13) . ?
C44 C45 1.444(12) . ?
C44 H44A 0.9300 . ?
C45 C48 1.520(14) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.518(12) . ?
C56 C57 1.381(12) . ?
C57 C58 1.370(12) . ?
C57 H57A 0.9300 . ?
C58 C59 1.459(10) . ?
C59 C60 1.3900 . ?
C59 C67 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9300 . ?
C62 C66 1.3900 . ?
C62 C63 1.420(11) . ?
C66 C67 1.3900 . ?
C63 C64 1.379(12) . ?
C64 C65 1.422(12) . ?
C64 H64A 0.9300 . ?
C65 C68 1.498(12) . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9300 . ?
C72 C73 1.3900 . ?
C72 H72A 0.9300 . ?
C73 C74 1.3900 . ?
C73 H73A 0.9300 . ?
C75 C76 1.500(14) . ?
C76 C77 1.442(12) . ?
C77 C78 1.357(12) . ?
C77 H77A 0.9300 . ?
C78 C79 1.456(9) . ?
C79 C80 1.3900 . ?
C79 C87 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80A 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81A 0.9300 . ?
C82 C86 1.3900 . ?
C82 C83 1.452(9) . ?
C86 C87 1.3900 . ?
C83 C84 1.384(11) . ?
C84 C85 1.388(12) . ?
C84 H84A 0.9300 . ?
C85 C88 1.541(12) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90A 0.9300 . ?
C91 C92 1.3900 . ?
C91 H91A 0.9300 . ?
C92 C93 1.3900 . ?
C92 H92A 0.9300 . ?
C93 C94 1.3900 . ?
C93 H93A 0.9300 . ?
C94 H94A 0.9300 . ?
C95 C96 1.569(10) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.556(10) . ?
C96 C98 1.575(10) . ?
C96 H96A 0.9800 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C100 1.521(13) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C102 1.516(18) . ?
C100 C101 1.521(14) . ?
C100 H10B 0.9800 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C103 C104 1.515(13) . ?
C103 H10I 0.9700 . ?
C103 H10J 0.9700 . ?
C104 C106 1.533(15) . ?
C104 C105 1.547(12) . ?
C104 H10K 0.9800 . ?
C105 H10L 0.9600 . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C106 H10P 0.9600 . ?
C106 H10Q 0.9600 . ?
C107 C108 1.506(13) . ?
C107 H10R 0.9700 . ?
C107 H10S 0.9700 . ?
C108 C110 1.512(12) . ?
C108 C109 1.515(16) . ?
C108 H10T 0.9800 . ?
C109 H10U 0.9600 . ?
C109 H10V 0.9600 . ?
C109 H10W 0.9600 . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C111 C12B 1.552(10) . ?
C111 C112 1.565(10) . ?
C112 C114 1.549(10) . ?
C112 C113 1.553(10) . ?
C12B C14B 1.542(10) . ?
C12B C13B 1.546(10) . ?
C115 C116 1.550(12) . ?
C115 H11N 0.9700 . ?
C115 H11O 0.9700 . ?
C116 C118 1.529(15) . ?
C116 C117 1.575(13) . ?
C116 H11P 0.9800 . ?
C117 H11Q 0.9600 . ?
C117 H11R 0.9600 . ?
C117 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C118 H11V 0.9600 . ?
C119 C120 1.508(12) . ?
C119 H11W 0.9700 . ?
C119 H11X 0.9700 . ?
C120 C121 1.461(13) . ?
C120 C122 1.537(12) . ?
C120 H12D 0.9800 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C121 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C122 H12J 0.9600 . ?
C123 C124 1.540(14) . ?
C123 H12K 0.9700 . ?
C123 H12L 0.9700 . ?
C124 C125 1.525(14) . ?
C124 C126 1.564(14) . ?
C124 H12M 0.9800 . ?
C125 H12N 0.9600 . ?
C125 H12O 0.9600 . ?
C125 H12P 0.9600 . ?
C126 H12Q 0.9600 . ?
C126 H12R 0.9600 . ?
C126 H12S 0.9600 . ?
C127 Cl1 1.755(13) . ?
C127 Cl2 1.813(16) . ?
C127 H15B 0.9700 . ?
C127 H15C 0.9700 . ?
C128 Cl4B 1.596(16) . ?
C128 Cl3 1.751(15) . ?
C128 Cl4A 1.760(17) . ?
C129 Cl6 1.63(2) . ?
C129 Cl5 1.83(2) . ?
C129 H19B 0.9700 . ?
C129 H19C 0.9700 . ?
C130 Cl8 1.67(3) . ?
C130 Cl7 1.68(3) . ?
O19 C131 1.460(12) . ?
O20 C132 1.377(14) . ?
C132 H13C 0.9599 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.8539 . ?
O21 C133 1.376(13) . ?
O21 H23A 0.8200 . ?
C133 C134 1.39(3) . ?
C133 H13F 0.9700 . ?
C133 H13G 0.9700 . ?
C135 Cl10 1.45(3) . ?
C135 Cl9 1.56(4) . ?
O23 C136 1.556(10) . ?
C136 O23 1.556(10) 2_676 ?
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
N1 H1A O1 0.86 1.95 2.619(10) 133.2 .
N4 H4A O1 0.86 2.46 3.223(12) 148.6 .
N5 H5A O20 0.86 2.12 2.941(10) 158.9 2_665
N8 H8A O20 0.86 2.04 2.884(9) 168.5 2_665
N9 H9A O2 0.86 1.97 2.630(10) 132.5 .
N12 H12A O2 0.86 2.49 3.225(9) 144.3 .
N13 H13A O19 0.86 2.10 2.919(10) 160.0 .
N16 H16A O19 0.86 2.01 2.851(9) 165.8 .
O21 H23A O18 0.82 2.05 2.845(12) 162.0 .
