#------------------------------------------------------------------------------
#$Date: 2020-12-04 08:04:18 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/19/4131960.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_4131960
loop_
_publ_author_name
'Malik, Abaid Ullah'
'Gan, Fuwei'
'Shen, Chengshuo'
'Yu, Na'
'Wang, Ruibin'
'Crassous, Jeanne'
'Shu, Mouhai'
'Qiu, Huibin'
_publ_section_title
;
 Chiral Organic Cages with a Triple-Stranded Helical Structure Derived
 from Helicene.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2769
_journal_page_last               2772
_journal_paper_doi               10.1021/jacs.7b13512
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C168 H138 N8 O6, 10/3(C H2 Cl2 ), 18(O)'
_chemical_formula_sum            'C171.33333 H144.66667 Cl6.66667 N8 O24'
_chemical_formula_weight         2935.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.904(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   47.641(3)
_cell_length_b                   21.1704(10)
_cell_length_c                   27.0403(12)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      2.58
_cell_volume                     27172(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50681
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        61.164
_diffrn_reflns_theta_max         61.164
_diffrn_reflns_theta_min         2.373
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SDAABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             9204
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
; 
 Flack x determined using 8737 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.193(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2837
_refine_ls_number_reflns         35965
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.1513
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3637
_refine_ls_wR_factor_ref         0.3891
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.743
_reflns_Friedel_fraction_max     0.743
_reflns_number_gt                27006
_reflns_number_total             35965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b13512_si_004.cif
_cod_data_source_block           C2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-12-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C514 H434 Cl20 N24 O72'
_cod_original_formula_weight         8807.83
_cod_original_formula_moiety         '3(C168 H138 N8 O6), 10(C H2 Cl2 ), 54(O)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4131960
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.06973(16) 0.5586(4) 0.4255(3) 0.0857(19) Uani 1 1 d . . .
O2 O 0.3717(2) 0.9112(7) -0.0106(4) 0.128(4) Uani 1 1 d . . .
O3 O 0.03365(18) 0.4793(5) 0.1852(3) 0.099(2) Uani 1 1 d . . .
O4 O 0.40015(16) 1.0296(6) 0.2121(4) 0.109(3) Uani 1 1 d . . .
O5 O 0.00397(19) 0.7631(7) 0.2667(5) 0.136(4) Uani 1 1 d . . .
O6 O 0.43090(19) 0.7258(5) 0.1745(4) 0.105(2) Uani 1 1 d . . .
O7 O 0.68766(17) 0.5050(4) 0.3450(3) 0.0886(19) Uani 1 1 d . . .
O8 O 0.31895(18) 0.8179(4) 0.6452(4) 0.099(2) Uani 1 1 d . . .
O9 O 0.28042(17) 0.6437(4) 0.4320(3) 0.097(2) Uani 1 1 d . . .
O11 O 0.5838(5) 0.3602(9) 0.4321(15) 0.275(18) Uani 1 1 d . . .
O12 O 0.3513(5) 1.2160(14) 0.3922(8) 0.211(9) Uani 1 1 d . . .
O13 O 0.1301(2) 0.9199(7) -0.1218(6) 0.144(4) Uani 1 1 d . . .
O14 O 0.1550(3) 0.6992(10) 0.0404(9) 0.201(9) Uani 1 1 d . . .
O15 O 0.5332(3) 0.5663(15) 0.9418(5) 0.217(11) Uani 1 1 d . . .
O16 O 0.2593(3) 0.8710(8) 0.6568(6) 0.154(4) Uani 1 1 d . . .
O17 O 0.2304(3) 0.6271(10) 0.0113(3) 0.168(6) Uani 1 1 d . . .
O18 O 0.0369(4) 0.3237(6) 0.2696(6) 0.139(4) Uani 1 1 d . . .
O19 O 0.2629(3) 0.7305(3) -0.0326(5) 0.158(6) Uani 1 1 d . . .
O20 O 0.3539(2) 0.7669(5) 0.7775(4) 0.113(3) Uani 1 1 d . . .
O21 O 0.0261(10) 0.302(3) 0.2963(10) 0.37(3) Uani 1 1 d . . .
O22 O 0.5688(6) 0.6635(12) 0.9770(8) 0.224(10) Uani 1 1 d . . .
O23 O 0.3028(7) 1.1881(15) 0.2294(10) 0.258(14) Uani 1 1 d . . .
O24 O -0.0120(4) 0.2345(8) 0.2801(13) 0.242(13) Uani 1 1 d . . .
O25 O 0.2877(5) 1.1544(7) 0.1291(7) 0.182(7) Uani 1 1 d . . .
O26 O 0.0449(4) 1.0303(12) 0.0917(9) 0.194(8) Uani 1 1 d . . .
O27 O 0.3510(8) 1.324(2) 0.4254(13) 0.33(2) Uani 1 1 d . . .
O28 O 0.3231(9) 0.4435(9) 0.2633(8) 0.275(17) Uani 1 1 d . . .
O29 O 0.1107(3) 0.6029(9) 0.0248(7) 0.168(6) Uani 1 1 d . . .
O30 O 0.4074(2) 0.7030(10) 0.7785(5) 0.176(7) Uani 1 1 d . . .
O31 O 0.1419(5) 0.8156(17) -0.0648(9) 0.220(9) Uani 1 1 d . . .
O32 O 0.5052(7) 0.7227(17) 0.1633(15) 0.36(3) Uani 1 1 d . . .
O33 O 0.4825(7) 0.7462(11) -0.0589(8) 0.254(15) Uani 1 1 d . . .
O34 O 0.4600(8) 0.4025(10) 0.4757(12) 0.275(17) Uani 1 1 d . . .
O35 O 0.6458(9) 0.3274(13) 0.8014(18) 0.35(3) Uani 1 1 d . . .
O36 O 0.5587(6) 0.3152(15) 0.8906(8) 0.243(13) Uani 1 1 d . . .
O37 O 0.3361(7) 0.2675(13) 0.0588(18) 0.284(17) Uani 1 1 d . . .
C1 C -0.0151(2) 0.4997(6) 0.3580(4) 0.085(3) Uani 1 1 d . . .
H1B H -0.0314 0.4706 0.3578 0.103 Uiso 1 1 calc R U .
H1C H -0.0120 0.5185 0.3916 0.103 Uiso 1 1 calc R U .
C2 C 0.0107(2) 0.4630(6) 0.3469(5) 0.084(3) Uani 1 1 d . . .
H2B H 0.0116 0.4229 0.3658 0.101 Uiso 1 1 calc R U .
H2C H 0.0098 0.4529 0.3111 0.101 Uiso 1 1 calc R U .
C3 C 0.05258(19) 0.5163(4) 0.3284(4) 0.068(2) Uani 1 1 d . . .
H3B H 0.0480 0.5041 0.2949 0.082 Uiso 1 1 calc R U .
C4 C 0.07833(19) 0.5510(4) 0.3407(3) 0.066(2) Uani 1 1 d . . .
C5 C 0.0865(2) 0.5713(4) 0.3888(4) 0.070(2) Uani 1 1 d . . .
C6 C 0.1124(2) 0.6020(4) 0.4008(3) 0.068(2) Uani 1 1 d . . .
C7 C 0.1296(2) 0.6089(4) 0.3613(4) 0.069(2) Uani 1 1 d . . .
H7B H 0.1476 0.6277 0.3680 0.083 Uiso 1 1 calc R U .
C8 C 0.1219(2) 0.5902(4) 0.3145(4) 0.068(2) Uani 1 1 d . . .
C9 C 0.09589(19) 0.5617(4) 0.3026(3) 0.065(2) Uani 1 1 d . . .
H9B H 0.0902 0.5496 0.2694 0.078 Uiso 1 1 calc R U .
C10 C 0.1215(3) 0.6266(7) 0.4529(4) 0.091(3) Uani 1 1 d . . .
C11 C 0.1259(3) 0.5695(7) 0.4881(4) 0.098(3) Uani 1 1 d . . .
H11A H 0.1083 0.5455 0.4880 0.147 Uiso 1 1 calc R U .
H11B H 0.1407 0.5424 0.4769 0.147 Uiso 1 1 calc R U .
H11C H 0.1314 0.5845 0.5218 0.147 Uiso 1 1 calc R U .
C12 C 0.0989(4) 0.6700(7) 0.4706(5) 0.108(4) Uani 1 1 d . . .
H12A H 0.0809 0.6473 0.4694 0.161 Uiso 1 1 calc R U .
H12B H 0.1044 0.6833 0.5048 0.161 Uiso 1 1 calc R U .
H12C H 0.0969 0.7072 0.4491 0.161 Uiso 1 1 calc R U .
C13 C 0.1490(3) 0.6613(7) 0.4548(5) 0.104(4) Uani 1 1 d . . .
H13A H 0.1636 0.6334 0.4434 0.157 Uiso 1 1 calc R U .
H13B H 0.1470 0.6985 0.4332 0.157 Uiso 1 1 calc R U .
H13C H 0.1545 0.6747 0.4890 0.157 Uiso 1 1 calc R U .
C14 C 0.14112(19) 0.5933(4) 0.2752(3) 0.067(2) Uani 1 1 d . . .
C15 C 0.1566(2) 0.5902(5) 0.2431(4) 0.074(2) Uani 1 1 d . . .
C16 C 0.17600(19) 0.5784(5) 0.2064(4) 0.070(2) Uani 1 1 d . . .
C17 C 0.1811(2) 0.6213(5) 0.1711(4) 0.073(2) Uani 1 1 d . . .
H17A H 0.1723 0.6616 0.1713 0.088 Uiso 1 1 calc R U .
C18 C 0.1991(2) 0.6066(5) 0.1342(3) 0.074(2) Uani 1 1 d . . .
H18A H 0.2008 0.6348 0.1072 0.089 Uiso 1 1 calc R U .
C19 C 0.21451(19) 0.5507(5) 0.1373(3) 0.070(2) Uani 1 1 d . . .
H19A H 0.2274 0.5423 0.1131 0.085 Uiso 1 1 calc R U .
C20 C 0.2116(2) 0.5067(5) 0.1748(3) 0.069(2) Uani 1 1 d . . .
C21 C 0.19052(19) 0.5182(4) 0.2081(3) 0.0653(19) Uani 1 1 d . . .
C22 C 0.1831(2) 0.4695(5) 0.2408(4) 0.079(3) Uani 1 1 d . . .
H22A H 0.1703 0.4784 0.2651 0.095 Uiso 1 1 calc R U .
C23 C 0.1938(2) 0.4112(5) 0.2377(4) 0.082(3) Uani 1 1 d . . .
H23A H 0.1864 0.3776 0.2560 0.099 Uiso 1 1 calc R U .
C24 C 0.2161(2) 0.3993(5) 0.2071(4) 0.083(3) Uani 1 1 d . . .
C25 C 0.2277(2) 0.4480(5) 0.1795(4) 0.072(2) Uani 1 1 d . . .
C26 C 0.2530(2) 0.4370(5) 0.1550(4) 0.077(2) Uani 1 1 d . . .
C27 C 0.2588(3) 0.3719(6) 0.1461(5) 0.090(3) Uani 1 1 d . . .
C28 C 0.2454(3) 0.3229(6) 0.1690(5) 0.099(3) Uani 1 1 d . . .
H28A H 0.2494 0.2803 0.1611 0.119 Uiso 1 1 calc R U .
C29 C 0.2267(3) 0.3359(6) 0.2026(6) 0.099(3) Uani 1 1 d . . .
H29A H 0.2206 0.3033 0.2233 0.119 Uiso 1 1 calc R U .
C30 C 0.2795(3) 0.3577(7) 0.1109(6) 0.107(4) Uani 1 1 d . . .
H30A H 0.2842 0.3150 0.1045 0.128 Uiso 1 1 calc R U .
C31 C 0.2920(3) 0.4045(8) 0.0875(5) 0.103(4) Uani 1 1 d . . .
H31A H 0.3026 0.3951 0.0603 0.123 Uiso 1 1 calc R U .
C32 C 0.2717(2) 0.4849(6) 0.1400(3) 0.076(2) Uani 1 1 d . . .
C33 C 0.2893(2) 0.4677(6) 0.1032(4) 0.085(3) Uani 1 1 d . . .
C34 C 0.3044(2) 0.5170(7) 0.0796(4) 0.091(3) Uani 1 1 d . . .
H34A H 0.3156 0.5064 0.0534 0.110 Uiso 1 1 calc R U .
C35 C 0.3028(2) 0.5780(7) 0.0942(4) 0.088(3) Uani 1 1 d . . .
H35A H 0.3117 0.6097 0.0762 0.105 Uiso 1 1 calc R U .
C36 C 0.2882(2) 0.5960(6) 0.1362(3) 0.075(2) Uani 1 1 d . . .
C37 C 0.27444(19) 0.5469(5) 0.1615(4) 0.074(2) Uani 1 1 d . . .
C38 C 0.2649(2) 0.5636(5) 0.2080(3) 0.071(2) Uani 1 1 d . . .
H38A H 0.2578 0.5314 0.2280 0.085 Uiso 1 1 calc R U .
C39 C 0.2655(2) 0.6241(5) 0.2250(4) 0.077(2) Uani 1 1 d . . .
H39A H 0.2586 0.6333 0.2561 0.093 Uiso 1 1 calc R U .
C40 C 0.2760(2) 0.6723(6) 0.1974(4) 0.081(3) Uani 1 1 d . . .
H40A H 0.2750 0.7148 0.2083 0.097 Uiso 1 1 calc R U .
C41 C 0.2882(2) 0.6584(6) 0.1538(4) 0.078(2) Uani 1 1 d . . .
C42 C 0.3008(2) 0.7073(6) 0.1271(4) 0.086(3) Uani 1 1 d . . .
C43 C 0.3124(2) 0.7476(6) 0.1039(4) 0.086(3) Uani 1 1 d . . .
C44 C 0.3277(2) 0.7915(7) 0.0753(4) 0.090(3) Uani 1 1 d . . .
C45 C 0.3136(2) 0.8351(7) 0.0441(4) 0.095(3) Uani 1 1 d . . .
H45A H 0.2936 0.8363 0.0424 0.114 Uiso 1 1 calc R U .
C46 C 0.3272(3) 0.8767(7) 0.0154(5) 0.099(4) Uani 1 1 d . . .
C47 C 0.3565(3) 0.8726(7) 0.0171(4) 0.099(4) Uani 1 1 d . . .
C48 C 0.3719(2) 0.8282(7) 0.0491(4) 0.092(3) Uani 1 1 d . . .
C49 C 0.3564(2) 0.7871(6) 0.0789(4) 0.083(3) Uani 1 1 d . . .
H49A H 0.3660 0.7574 0.1006 0.100 Uiso 1 1 calc R U .
C50 C 0.3110(3) 0.9234(10) -0.0213(6) 0.125(6) Uani 1 1 d . . .
C51 C 0.3161(3) 0.8986(13) -0.0753(7) 0.154(9) Uani 1 1 d . . .
H51A H 0.3363 0.8996 -0.0796 0.231 Uiso 1 1 calc R U .
H51B H 0.3092 0.8552 -0.0793 0.231 Uiso 1 1 calc R U .
H51C H 0.3061 0.9258 -0.1003 0.231 Uiso 1 1 calc R U .
C52 C 0.3202(4) 0.9912(8) -0.0101(8) 0.134(6) Uani 1 1 d . . .
H52A H 0.3405 0.9950 -0.0129 0.201 Uiso 1 1 calc R U .
H52B H 0.3100 1.0198 -0.0338 0.201 Uiso 1 1 calc R U .
H52C H 0.3160 1.0023 0.0237 0.201 Uiso 1 1 calc R U .
C53 C 0.2794(4) 0.9212(10) -0.0161(8) 0.141(7) Uani 1 1 d . . .
H53A H 0.2724 0.8783 -0.0230 0.211 Uiso 1 1 calc R U .
H53B H 0.2758 0.9332 0.0177 0.211 Uiso 1 1 calc R U .
H53C H 0.2698 0.9507 -0.0398 0.211 Uiso 1 1 calc R U .
C54 C 0.4018(3) 0.8223(8) 0.0518(4) 0.100(4) Uani 1 1 d . . .
H54A H 0.4110 0.7937 0.0749 0.120 Uiso 1 1 calc R U .
C55 C 0.4469(3) 0.8482(13) 0.0269(6) 0.141(7) Uani 1 1 d . . .
H55A H 0.4526 0.8326 -0.0052 0.170 Uiso 1 1 calc R U .
H55B H 0.4530 0.8169 0.0528 0.170 Uiso 1 1 calc R U .
C56 C 0.4607(3) 0.9094(11) 0.0388(5) 0.130(6) Uani 1 1 d . . .
H56A H 0.4808 0.9066 0.0322 0.156 Uiso 1 1 calc R U .
H56B H 0.4518 0.9425 0.0170 0.156 Uiso 1 1 calc R U .
C61 C -0.0360(2) 0.5273(8) 0.2768(4) 0.093(3) Uani 1 1 d . . .
H61A H -0.0564 0.5258 0.2810 0.112 Uiso 1 1 calc R U .
H61B H -0.0297 0.4838 0.2701 0.112 Uiso 1 1 calc R U .
C62 C -0.0309(2) 0.5699(9) 0.2321(5) 0.102(4) Uani 1 1 d . . .
H62A H -0.0457 0.5622 0.2047 0.123 Uiso 1 1 calc R U .
H62B H -0.0317 0.6149 0.2418 0.123 Uiso 1 1 calc R U .
C63 C 0.0147(2) 0.5992(7) 0.2142(4) 0.084(3) Uani 1 1 d . . .
H63A H 0.0100 0.6402 0.2252 0.101 Uiso 1 1 calc R U .
C64 C 0.0420(2) 0.5888(6) 0.1963(4) 0.081(3) Uani 1 1 d . . .
C65 C 0.0508(2) 0.5280(6) 0.1820(4) 0.079(3) Uani 1 1 d . . .
C66 C 0.0782(2) 0.5204(6) 0.1644(3) 0.078(3) Uani 1 1 d . . .
C67 C 0.0945(2) 0.5724(7) 0.1612(4) 0.083(3) Uani 1 1 d . . .
H67A H 0.1124 0.5674 0.1488 0.100 Uiso 1 1 calc R U .
C68 C 0.0865(2) 0.6335(6) 0.1751(4) 0.079(3) Uani 1 1 d . . .
C69 C 0.0601(2) 0.6405(6) 0.1929(4) 0.083(3) Uani 1 1 d . . .
H69A H 0.0543 0.6811 0.2030 0.100 Uiso 1 1 calc R U .
C70 C 0.0875(3) 0.4526(7) 0.1489(5) 0.095(3) Uani 1 1 d . . .
C71 C 0.0876(5) 0.4103(9) 0.1900(7) 0.134(6) Uani 1 1 d . . .
H71A H 0.1000 0.4270 0.2178 0.201 Uiso 1 1 calc R U .
H71B H 0.0685 0.4059 0.2001 0.201 Uiso 1 1 calc R U .
H71C H 0.0946 0.3689 0.1804 0.201 Uiso 1 1 calc R U .
C72 C 0.1182(3) 0.4556(9) 0.1344(8) 0.125(5) Uani 1 1 d . . .
H72A H 0.1192 0.4843 0.1062 0.188 Uiso 1 1 calc R U .
H72B H 0.1305 0.4712 0.1627 0.188 Uiso 1 1 calc R U .
H72C H 0.1243 0.4133 0.1253 0.188 Uiso 1 1 calc R U .
C73 C 0.0687(3) 0.4311(10) 0.1026(7) 0.130(6) Uani 1 1 d . . .
H73A H 0.0697 0.4623 0.0760 0.195 Uiso 1 1 calc R U .
H73B H 0.0753 0.3901 0.0913 0.195 Uiso 1 1 calc R U .
H73C H 0.0492 0.4272 0.1110 0.195 Uiso 1 1 calc R U .
C74 C 0.1033(2) 0.6872(7) 0.1674(4) 0.090(3) Uani 1 1 d . . .
C75 C 0.1166(2) 0.7346(7) 0.1605(5) 0.093(3) Uani 1 1 d . . .
C76 C 0.1311(2) 0.7911(6) 0.1525(4) 0.086(3) Uani 1 1 d . . .
C77 C 0.1510(2) 0.8135(6) 0.1872(4) 0.083(3) Uani 1 1 d . . .
H77A H 0.1561 0.7889 0.2160 0.099 Uiso 1 1 calc R U .
C78 C 0.1643(2) 0.8723(6) 0.1815(4) 0.085(3) Uani 1 1 d . . .
H78A H 0.1778 0.8877 0.2063 0.102 Uiso 1 1 calc R U .
C79 C 0.1573(2) 0.9066(7) 0.1398(4) 0.083(3) Uani 1 1 d . . .
H79A H 0.1657 0.9470 0.1368 0.100 Uiso 1 1 calc R U .
C80 C 0.1384(2) 0.8851(6) 0.1009(4) 0.085(3) Uani 1 1 d . . .
C81 C 0.1241(2) 0.8271(7) 0.1086(4) 0.087(3) Uani 1 1 d . . .
C82 C 0.1008(3) 0.8115(9) 0.0750(5) 0.108(4) Uani 1 1 d . . .
H82A H 0.0903 0.7743 0.0808 0.130 Uiso 1 1 calc R U .
C83 C 0.0930(3) 0.8466(9) 0.0362(6) 0.114(5) Uani 1 1 d . . .
H83A H 0.0776 0.8332 0.0141 0.136 Uiso 1 1 calc R U .
C84 C 0.1069(2) 0.9042(10) 0.0260(5) 0.112(5) Uani 1 1 d . . .
C85 C 0.1317(2) 0.9196(7) 0.0557(4) 0.092(3) Uani 1 1 d . . .
C86 C 0.1481(2) 0.9744(6) 0.0400(4) 0.085(3) Uani 1 1 d . . .
C87 C 0.1326(3) 1.0184(8) 0.0090(5) 0.103(4) Uani 1 1 d . . .
C88 C 0.1075(3) 1.0074(11) -0.0159(6) 0.130(6) Uani 1 1 d . . .
H88A H 0.0980 1.0392 -0.0358 0.156 Uiso 1 1 calc R U .
C89 C 0.0953(3) 0.9450(10) -0.0115(6) 0.121(5) Uani 1 1 d . . .
H89A H 0.0798 0.9320 -0.0334 0.145 Uiso 1 1 calc R U .
C90 C 0.1454(3) 1.0821(9) 0.0037(5) 0.112(5) Uani 1 1 d . . .
H90A H 0.1359 1.1137 -0.0164 0.135 Uiso 1 1 calc R U .
C91 C 0.1703(3) 1.0937(8) 0.0276(5) 0.103(4) Uani 1 1 d . . .
H91A H 0.1768 1.1362 0.0290 0.124 Uiso 1 1 calc R U .
C92 C 0.1772(2) 0.9848(6) 0.0532(4) 0.082(3) Uani 1 1 d . . .
C93 C 0.1875(3) 1.0478(6) 0.0509(4) 0.087(3) Uani 1 1 d . . .
C94 C 0.2150(3) 1.0620(7) 0.0720(6) 0.101(4) Uani 1 1 d . . .
H94A H 0.2211 1.1047 0.0726 0.121 Uiso 1 1 calc R U .
C95 C 0.2325(3) 1.0188(7) 0.0907(5) 0.099(3) Uani 1 1 d . . .
H95A H 0.2503 1.0311 0.1062 0.118 Uiso 1 1 calc R U .
C96 C 0.2251(2) 0.9522(5) 0.0882(4) 0.077(2) Uani 1 1 d . . .
C97 C 0.1980(2) 0.9365(6) 0.0664(3) 0.076(2) Uani 1 1 d . . .
C98 C 0.1923(2) 0.8711(6) 0.0558(4) 0.084(3) Uani 1 1 d . . .
H98A H 0.1751 0.8590 0.0382 0.101 Uiso 1 1 calc R U .
C99 C 0.2125(2) 0.8246(7) 0.0718(6) 0.100(4) Uani 1 1 d . . .
H99A H 0.2084 0.7812 0.0657 0.120 Uiso 1 1 calc R U .
C100 C 0.2376(2) 0.8412(7) 0.0956(5) 0.096(3) Uani 1 1 d . . .
H10A H 0.2506 0.8091 0.1067 0.115 Uiso 1 1 calc R U .
C101 C 0.2449(2) 0.9041(6) 0.1043(4) 0.084(3) Uani 1 1 d . . .
C102 C 0.2715(3) 0.9213(7) 0.1271(5) 0.095(3) Uani 1 1 d . . .
C103 C 0.2942(2) 0.9388(7) 0.1450(5) 0.093(3) Uani 1 1 d . . .
C104 C 0.3216(2) 0.9607(6) 0.1634(5) 0.088(3) Uani 1 1 d . . .
C105 C 0.3276(2) 0.9796(6) 0.2131(5) 0.090(3) Uani 1 1 d . . .
H10B H 0.3131 0.9760 0.2350 0.108 Uiso 1 1 calc R U .
C106 C 0.3531(2) 1.0029(6) 0.2317(5) 0.091(3) Uani 1 1 d . . .
C107 C 0.3746(2) 1.0086(7) 0.1968(6) 0.101(4) Uani 1 1 d . . .
C108 C 0.3686(2) 0.9915(6) 0.1480(5) 0.087(3) Uani 1 1 d . . .
C109 C 0.3426(2) 0.9660(8) 0.1305(5) 0.100(4) Uani 1 1 d . . .
H10C H 0.3392 0.9525 0.0970 0.121 Uiso 1 1 calc R U .
C110 C 0.3588(3) 1.0180(8) 0.2862(6) 0.108(4) Uani 1 1 d . . .
C111 C 0.3708(5) 1.0879(10) 0.2928(8) 0.139(6) Uani 1 1 d . . .
H11D H 0.3744 1.0974 0.3283 0.208 Uiso 1 1 calc R U .
H11E H 0.3884 1.0915 0.2767 0.208 Uiso 1 1 calc R U .
H11F H 0.3570 1.1180 0.2777 0.208 Uiso 1 1 calc R U .
C112 C 0.3331(4) 1.0128(11) 0.3155(7) 0.134(6) Uani 1 1 d . . .
H11G H 0.3384 1.0232 0.3504 0.201 Uiso 1 1 calc R U .
H11H H 0.3186 1.0422 0.3019 0.201 Uiso 1 1 calc R U .
H11I H 0.3258 0.9695 0.3132 0.201 Uiso 1 1 calc R U .
C113 C 0.3812(4) 0.9708(10) 0.3095(7) 0.128(5) Uani 1 1 d . . .
H11J H 0.3851 0.9802 0.3450 0.192 Uiso 1 1 calc R U .
H11K H 0.3741 0.9276 0.3055 0.192 Uiso 1 1 calc R U .
H11L H 0.3986 0.9751 0.2929 0.192 Uiso 1 1 calc R U .
C114 C 0.3893(2) 0.9986(8) 0.1109(5) 0.106(4) Uani 1 1 d . . .
H11M H 0.3842 0.9866 0.0775 0.127 Uiso 1 1 calc R U .
C115 C 0.4330(3) 1.0299(10) 0.0846(6) 0.122(5) Uani 1 1 d . . .
H11N H 0.4370 1.0756 0.0816 0.146 Uiso 1 1 calc R U .
H11O H 0.4237 1.0154 0.0525 0.146 Uiso 1 1 calc R U .
C116 C 0.4609(3) 0.9943(10) 0.0951(7) 0.123(5) Uani 1 1 d . . .
H11P H 0.4745 1.0104 0.0724 0.148 Uiso 1 1 calc R U .
H11Q H 0.4686 1.0039 0.1294 0.148 Uiso 1 1 calc R U .
C121 C -0.0356(2) 0.6027(7) 0.3432(6) 0.102(4) Uani 1 1 d . . .
H12D H -0.0497 0.5861 0.3647 0.122 Uiso 1 1 calc R U .
H12E H -0.0458 0.6272 0.3161 0.122 Uiso 1 1 calc R U .
C122 C -0.0159(3) 0.6459(7) 0.3732(5) 0.100(3) Uani 1 1 d . . .
H12F H -0.0268 0.6738 0.3939 0.120 Uiso 1 1 calc R U .
H12G H -0.0027 0.6207 0.3954 0.120 Uiso 1 1 calc R U .
C123 C 0.0267(2) 0.6844(6) 0.3446(5) 0.088(3) Uani 1 1 d . . .
H12H H 0.0358 0.6587 0.3698 0.106 Uiso 1 1 calc R U .
C124 C 0.0440(2) 0.7212(5) 0.3139(4) 0.079(2) Uani 1 1 d . . .
C125 C 0.0322(2) 0.7614(6) 0.2766(5) 0.094(3) Uani 1 1 d . . .
C126 C 0.0492(2) 0.7994(5) 0.2474(5) 0.089(3) Uani 1 1 d . . .
C127 C 0.0782(2) 0.7951(5) 0.2589(4) 0.077(2) Uani 1 1 d . . .
H12I H 0.0902 0.8191 0.2397 0.092 Uiso 1 1 calc R U .
C128 C 0.0905(2) 0.7573(5) 0.2971(4) 0.075(2) Uani 1 1 d . . .
C129 C 0.0730(2) 0.7193(5) 0.3242(4) 0.079(2) Uani 1 1 d . . .
H12J H 0.0811 0.6923 0.3496 0.095 Uiso 1 1 calc R U .
C130 C 0.0372(3) 0.8437(9) 0.2075(7) 0.120(5) Uani 1 1 d . . .
C131 C 0.0176(7) 0.8088(17) 0.1708(11) 0.213(16) Uani 1 1 d . . .
H13D H 0.0281 0.7755 0.1551 0.320 Uiso 1 1 calc R U .
H13E H 0.0024 0.7898 0.1879 0.320 Uiso 1 1 calc R U .
H13F H 0.0097 0.8382 0.1454 0.320 Uiso 1 1 calc R U .
C132 C 0.0604(4) 0.8787(9) 0.1826(7) 0.133(6) Uani 1 1 d . . .
H13G H 0.0736 0.8480 0.1705 0.199 Uiso 1 1 calc R U .
H13H H 0.0520 0.9036 0.1546 0.199 Uiso 1 1 calc R U .
H13I H 0.0705 0.9070 0.2067 0.199 Uiso 1 1 calc R U .
C133 C 0.0174(7) 0.8893(16) 0.225(2) 0.29(3) Uani 1 1 d . . .
H13J H 0.0274 0.9165 0.2506 0.438 Uiso 1 1 calc R U .
H13K H 0.0095 0.9152 0.1977 0.438 Uiso 1 1 calc R U .
H13L H 0.0022 0.8668 0.2402 0.438 Uiso 1 1 calc R U .
C134 C 0.1204(2) 0.7556(5) 0.3094(4) 0.077(2) Uani 1 1 d . . .
C135 C 0.1447(2) 0.7559(5) 0.3216(4) 0.076(2) Uani 1 1 d . . .
C136 C 0.1737(2) 0.7582(4) 0.3407(4) 0.069(2) Uani 1 1 d . . .
C137 C 0.1937(2) 0.7197(5) 0.3208(4) 0.077(2) Uani 1 1 d . . .
H13M H 0.1884 0.6927 0.2936 0.092 Uiso 1 1 calc R U .
C138 C 0.2211(2) 0.7212(5) 0.3407(4) 0.077(2) Uani 1 1 d . . .
H13N H 0.2344 0.6933 0.3282 0.092 Uiso 1 1 calc R U .
C139 C 0.2297(2) 0.7619(5) 0.3780(4) 0.075(2) Uani 1 1 d . . .
H13O H 0.2488 0.7610 0.3913 0.090 Uiso 1 1 calc R U .
C140 C 0.2113(2) 0.8046(5) 0.3974(3) 0.068(2) Uani 1 1 d . . .
C141 C 0.1821(2) 0.7989(4) 0.3816(4) 0.071(2) Uani 1 1 d . . .
C142 C 0.1620(2) 0.8342(5) 0.4069(4) 0.078(2) Uani 1 1 d . . .
H14A H 0.1428 0.8337 0.3944 0.093 Uiso 1 1 calc R U .
C143 C 0.1697(2) 0.8673(5) 0.4473(4) 0.081(3) Uani 1 1 d . . .
H14B H 0.1557 0.8855 0.4658 0.097 Uiso 1 1 calc R U .
C144 C 0.1981(2) 0.8761(5) 0.4633(4) 0.074(2) Uani 1 1 d . . .
C145 C 0.2198(2) 0.8521(4) 0.4348(4) 0.071(2) Uani 1 1 d . . .
C146 C 0.2485(2) 0.8705(5) 0.4473(4) 0.074(2) Uani 1 1 d . . .
C147 C 0.2555(2) 0.8937(5) 0.4959(4) 0.076(2) Uani 1 1 d . . .
C148 C 0.2341(3) 0.9129(6) 0.5257(4) 0.088(3) Uani 1 1 d . . .
H14C H 0.2389 0.9285 0.5582 0.105 Uiso 1 1 calc R U .
C149 C 0.2064(3) 0.9091(5) 0.5082(4) 0.086(3) Uani 1 1 d . . .
H14D H 0.1925 0.9288 0.5261 0.104 Uiso 1 1 calc R U .
C150 C 0.2841(3) 0.8967(7) 0.5150(4) 0.096(3) Uani 1 1 d . . .
H15A H 0.2889 0.9116 0.5478 0.115 Uiso 1 1 calc R U .
C151 C 0.3048(3) 0.8779(6) 0.4861(5) 0.093(3) Uani 1 1 d . . .
H15B H 0.3238 0.8752 0.5001 0.111 Uiso 1 1 calc R U .
C152 C 0.2711(2) 0.8660(4) 0.4144(4) 0.072(2) Uani 1 1 d . . .
C153 C 0.2985(2) 0.8627(5) 0.4363(4) 0.082(3) Uani 1 1 d . . .
C154 C 0.3208(2) 0.8466(6) 0.4050(5) 0.087(3) Uani 1 1 d . . .
H15C H 0.3395 0.8426 0.4199 0.105 Uiso 1 1 calc R U .
C155 C 0.3160(2) 0.8373(6) 0.3567(5) 0.083(3) Uani 1 1 d . . .
H15D H 0.3307 0.8216 0.3384 0.100 Uiso 1 1 calc R U .
C156 C 0.2895(2) 0.8504(5) 0.3320(4) 0.073(2) Uani 1 1 d . . .
C157 C 0.2670(2) 0.8677(4) 0.3604(4) 0.069(2) Uani 1 1 d . . .
C158 C 0.2417(2) 0.8908(4) 0.3347(4) 0.070(2) Uani 1 1 d . . .
H15E H 0.2271 0.9063 0.3534 0.083 Uiso 1 1 calc R U .
C159 C 0.2378(2) 0.8915(6) 0.2848(4) 0.080(3) Uani 1 1 d . . .
H15F H 0.2207 0.9070 0.2686 0.096 Uiso 1 1 calc R U .
C160 C 0.2594(2) 0.8688(6) 0.2569(4) 0.083(3) Uani 1 1 d . . .
H16A H 0.2563 0.8675 0.2217 0.100 Uiso 1 1 calc R U .
C161 C 0.2847(2) 0.8488(5) 0.2794(4) 0.076(2) Uani 1 1 d . . .
C162 C 0.3072(2) 0.8295(6) 0.2509(4) 0.082(3) Uani 1 1 d . . .
C163 C 0.3284(2) 0.8127(5) 0.2333(4) 0.080(3) Uani 1 1 d . . .
C164 C 0.3543(2) 0.7928(5) 0.2157(4) 0.077(2) Uani 1 1 d . . .
C165 C 0.3591(2) 0.7269(5) 0.2091(3) 0.074(2) Uani 1 1 d . . .
H16B H 0.3442 0.6982 0.2141 0.089 Uiso 1 1 calc R U .
C166 C 0.3842(2) 0.7030(5) 0.1960(4) 0.078(2) Uani 1 1 d . . .
C167 C 0.4057(2) 0.7468(5) 0.1878(4) 0.075(2) Uani 1 1 d . . .
C168 C 0.4009(2) 0.8131(5) 0.1937(4) 0.077(2) Uani 1 1 d . . .
C169 C 0.3756(2) 0.8344(6) 0.2068(4) 0.082(3) Uani 1 1 d . . .
H16C H 0.3725 0.8785 0.2098 0.099 Uiso 1 1 calc R U .
C170 C 0.3894(3) 0.6316(6) 0.1934(5) 0.094(3) Uani 1 1 d . . .
C171 C 0.4119(4) 0.6119(8) 0.2331(7) 0.120(5) Uani 1 1 d . . .
H17B H 0.4293 0.6349 0.2287 0.180 Uiso 1 1 calc R U .
H17C H 0.4056 0.6217 0.2659 0.180 Uiso 1 1 calc R U .
H17D H 0.4153 0.5664 0.2307 0.180 Uiso 1 1 calc R U .
C172 C 0.3977(5) 0.6135(9) 0.1415(7) 0.136(6) Uani 1 1 d . . .
H17E H 0.3828 0.6267 0.1164 0.204 Uiso 1 1 calc R U .
H17F H 0.4154 0.6345 0.1353 0.204 Uiso 1 1 calc R U .
H17G H 0.4002 0.5676 0.1397 0.204 Uiso 1 1 calc R U .
C173 C 0.3628(3) 0.5943(6) 0.2022(6) 0.106(4) Uani 1 1 d . . .
H17H H 0.3477 0.6059 0.1770 0.159 Uiso 1 1 calc R U .
H17I H 0.3667 0.5490 0.2000 0.159 Uiso 1 1 calc R U .
H17J H 0.3570 0.6042 0.2352 0.159 Uiso 1 1 calc R U .
C174 C 0.4236(2) 0.8590(6) 0.1882(4) 0.085(3) Uani 1 1 d . . .
H17K H 0.4197 0.9024 0.1930 0.102 Uiso 1 1 calc R U .
C175 C 0.4704(3) 0.8876(9) 0.1749(5) 0.106(4) Uani 1 1 d . . .
H17L H 0.4865 0.8745 0.1982 0.127 Uiso 1 1 calc R U .
H17M H 0.4640 0.9294 0.1858 0.127 Uiso 1 1 calc R U .
C176 C 0.4801(2) 0.8935(10) 0.1241(5) 0.112(4) Uani 1 1 d . . .
H17N H 0.4836 0.8509 0.1109 0.134 Uiso 1 1 calc R U .
H17O H 0.4981 0.9172 0.1260 0.134 Uiso 1 1 calc R U .
C181 C 0.7703(2) 0.5918(6) 0.3942(5) 0.091(3) Uani 1 1 d . . .
H18L H 0.7911 0.5903 0.4001 0.109 Uiso 1 1 calc R U .
H18M H 0.7654 0.5822 0.3587 0.109 Uiso 1 1 calc R U .
C182 C 0.7580(2) 0.5421(5) 0.4249(5) 0.087(3) Uani 1 1 d . . .
H18E H 0.7683 0.5020 0.4215 0.104 Uiso 1 1 calc R U .
H18F H 0.7603 0.5548 0.4603 0.104 Uiso 1 1 calc R U .
C183 C 0.7095(2) 0.5420(5) 0.4411(4) 0.080(2) Uani 1 1 d . . .
H18G H 0.7154 0.5558 0.4738 0.096 Uiso 1 1 calc R U .
C184 C 0.6800(2) 0.5320(4) 0.4276(4) 0.076(2) Uani 1 1 d . . .
C185 C 0.6697(2) 0.5139(5) 0.3803(4) 0.076(2) Uani 1 1 d . . .
C186 C 0.6397(3) 0.5028(5) 0.3679(4) 0.081(3) Uani 1 1 d . . .
C187 C 0.6230(2) 0.5108(5) 0.4054(4) 0.077(2) Uani 1 1 d . . .
H18H H 0.6035 0.5025 0.3989 0.093 Uiso 1 1 calc R U .
C188 C 0.6328(2) 0.5307(5) 0.4535(4) 0.081(3) Uani 1 1 d . . .
C189 C 0.6607(3) 0.5414(5) 0.4645(4) 0.082(3) Uani 1 1 d . . .
H18I H 0.6674 0.5551 0.4968 0.099 Uiso 1 1 calc R U .
C190 C 0.6287(3) 0.4861(6) 0.3154(4) 0.085(3) Uani 1 1 d . . .
C191 C 0.5971(3) 0.4749(13) 0.3129(7) 0.146(8) Uani 1 1 d . . .
H19B H 0.5878 0.5127 0.3245 0.219 Uiso 1 1 calc R U .
H19C H 0.5900 0.4658 0.2786 0.219 Uiso 1 1 calc R U .
H19D H 0.5932 0.4389 0.3341 0.219 Uiso 1 1 calc R U .
C192 C 0.6338(6) 0.5413(8) 0.2803(5) 0.137(6) Uani 1 1 d . . .
H19E H 0.6255 0.5799 0.2927 0.205 Uiso 1 1 calc R U .
H19F H 0.6542 0.5474 0.2790 0.205 Uiso 1 1 calc R U .
H19G H 0.6252 0.5317 0.2470 0.205 Uiso 1 1 calc R U .
C193 C 0.6414(4) 0.4261(6) 0.2970(6) 0.114(4) Uani 1 1 d . . .
H19H H 0.6335 0.4176 0.2630 0.171 Uiso 1 1 calc R U .
H19I H 0.6619 0.4309 0.2976 0.171 Uiso 1 1 calc R U .
H19J H 0.6370 0.3909 0.3186 0.171 Uiso 1 1 calc R U .
C194 C 0.6131(3) 0.5392(6) 0.4911(4) 0.089(3) Uani 1 1 d . . .
C195 C 0.5972(3) 0.5492(6) 0.5226(4) 0.086(3) Uani 1 1 d . . .
C196 C 0.5791(2) 0.5640(6) 0.5605(4) 0.084(3) Uani 1 1 d . . .
C197 C 0.5645(2) 0.6199(5) 0.5589(4) 0.082(3) Uani 1 1 d . . .
H19K H 0.5647 0.6466 0.5307 0.099 Uiso 1 1 calc R U .
C198 C 0.5492(3) 0.6379(5) 0.5990(4) 0.086(3) Uani 1 1 d . . .
H19L H 0.5402 0.6780 0.5986 0.104 Uiso 1 1 calc R U .
C199 C 0.5470(2) 0.5983(5) 0.6382(4) 0.077(2) Uani 1 1 d . . .
H19M H 0.5364 0.6114 0.6645 0.092 Uiso 1 1 calc R U .
C200 C 0.5604(2) 0.5369(5) 0.6412(4) 0.076(2) Uani 1 1 d . . .
C201 C 0.5776(2) 0.5227(5) 0.6023(4) 0.085(3) Uani 1 1 d . . .
C202 C 0.5945(3) 0.4649(7) 0.6069(6) 0.100(3) Uani 1 1 d . . .
H20A H 0.6038 0.4497 0.5795 0.120 Uiso 1 1 calc R U .
C203 C 0.5967(3) 0.4342(8) 0.6496(7) 0.117(5) Uani 1 1 d . . .
H20C H 0.6105 0.4017 0.6544 0.141 Uiso 1 1 calc R U .
C204 C 0.5796(3) 0.4474(7) 0.6879(6) 0.104(4) Uani 1 1 d . . .
C205 C 0.5585(3) 0.4952(6) 0.6827(5) 0.092(3) Uani 1 1 d . . .
C206 C 0.5392(3) 0.5007(7) 0.7204(5) 0.095(3) Uani 1 1 d . . .
C207 C 0.5478(3) 0.4754(8) 0.7669(6) 0.108(4) Uani 1 1 d . . .
C208 C 0.5693(5) 0.4334(12) 0.7747(7) 0.141(7) Uani 1 1 d . . .
H20D H 0.5740 0.4167 0.8070 0.170 Uiso 1 1 calc R U .
C209 C 0.5843(4) 0.4149(8) 0.7351(7) 0.130(6) Uani 1 1 d . . .
H20E H 0.5975 0.3813 0.7390 0.157 Uiso 1 1 calc R U .
C210 C 0.5344(6) 0.4982(13) 0.8103(5) 0.144(9) Uani 1 1 d . . .
H21A H 0.5409 0.4840 0.8426 0.173 Uiso 1 1 calc R U .
C211 C 0.5125(5) 0.5403(13) 0.8040(7) 0.136(7) Uani 1 1 d . . .
H21B H 0.5057 0.5601 0.8323 0.163 Uiso 1 1 calc R U .
C212 C 0.5120(3) 0.5322(6) 0.7154(5) 0.095(4) Uani 1 1 d . . .
C213 C 0.5004(3) 0.5541(8) 0.7585(5) 0.107(5) Uani 1 1 d . . .
C214 C 0.4748(4) 0.5905(9) 0.7531(6) 0.117(5) Uani 1 1 d . . .
H21C H 0.4673 0.6059 0.7822 0.140 Uiso 1 1 calc R U .
C215 C 0.4610(4) 0.6036(8) 0.7090(6) 0.112(4) Uani 1 1 d . . .
H21D H 0.4454 0.6316 0.7069 0.135 Uiso 1 1 calc R U .
C216 C 0.4700(3) 0.5755(6) 0.6658(5) 0.094(4) Uani 1 1 d . . .
C217 C 0.4945(2) 0.5374(5) 0.6681(4) 0.081(3) Uani 1 1 d . . .
C218 C 0.4993(3) 0.5013(6) 0.6262(4) 0.088(3) Uani 1 1 d . . .
H21E H 0.5142 0.4713 0.6284 0.106 Uiso 1 1 calc R U .
C219 C 0.4831(3) 0.5080(7) 0.5821(5) 0.097(3) Uani 1 1 d . . .
H21F H 0.4872 0.4839 0.5540 0.117 Uiso 1 1 calc R U .
C220 C 0.4603(3) 0.5510(7) 0.5787(5) 0.096(3) Uani 1 1 d . . .
H22B H 0.4496 0.5565 0.5477 0.115 Uiso 1 1 calc R U .
C221 C 0.4533(3) 0.5844(5) 0.6184(5) 0.088(3) Uani 1 1 d . . .
C222 C 0.4288(3) 0.6228(6) 0.6179(6) 0.099(3) Uani 1 1 d . . .
C223 C 0.4081(3) 0.6565(6) 0.6179(5) 0.095(3) Uani 1 1 d . . .
C224 C 0.3845(3) 0.6968(5) 0.6227(4) 0.086(3) Uani 1 1 d . . .
C225 C 0.3886(3) 0.7637(5) 0.6231(5) 0.086(3) Uani 1 1 d . . .
H22C H 0.4067 0.7794 0.6178 0.103 Uiso 1 1 calc R U .
C226 C 0.3676(2) 0.8064(5) 0.6305(4) 0.078(2) Uani 1 1 d . . .
C227 C 0.3410(2) 0.7816(5) 0.6381(4) 0.081(3) Uani 1 1 d . . .
C228 C 0.3366(3) 0.7135(5) 0.6393(4) 0.085(3) Uani 1 1 d . . .
C229 C 0.3586(3) 0.6733(6) 0.6301(5) 0.090(3) Uani 1 1 d . . .
H22D H 0.3556 0.6289 0.6291 0.108 Uiso 1 1 calc R U .
C230 C 0.3728(2) 0.8770(5) 0.6305(4) 0.078(2) Uani 1 1 d . . .
C231 C 0.3555(5) 0.9068(10) 0.5851(12) 0.180(12) Uani 1 1 d . . .
H23B H 0.3599 0.8848 0.5547 0.270 Uiso 1 1 calc R U .
H23C H 0.3354 0.9029 0.5892 0.270 Uiso 1 1 calc R U .
H23D H 0.3605 0.9516 0.5826 0.270 Uiso 1 1 calc R U .
C232 C 0.3698(5) 0.9024(8) 0.6807(7) 0.142(7) Uani 1 1 d . . .
H23E H 0.3732 0.9481 0.6808 0.213 Uiso 1 1 calc R U .
H23F H 0.3507 0.8940 0.6899 0.213 Uiso 1 1 calc R U .
H23G H 0.3836 0.8821 0.7046 0.213 Uiso 1 1 calc R U .
C233 C 0.4036(3) 0.8908(6) 0.6191(7) 0.114(5) Uani 1 1 d . . .
H23H H 0.4067 0.8747 0.5860 0.172 Uiso 1 1 calc R U .
H23I H 0.4070 0.9365 0.6202 0.172 Uiso 1 1 calc R U .
H23J H 0.4167 0.8699 0.6439 0.172 Uiso 1 1 calc R U .
C234 C 0.3098(3) 0.6870(6) 0.6511(4) 0.088(3) Uani 1 1 d . . .
H23K H 0.3079 0.6424 0.6526 0.105 Uiso 1 1 calc R U .
C235 C 0.2632(3) 0.6909(7) 0.6750(6) 0.110(4) Uani 1 1 d . . .
H23L H 0.2670 0.6454 0.6809 0.133 Uiso 1 1 calc R U .
H23M H 0.2584 0.7098 0.7067 0.133 Uiso 1 1 calc R U .
C236 C 0.2389(3) 0.6972(7) 0.6382(5) 0.098(3) Uani 1 1 d . . .
H23N H 0.2215 0.6883 0.6548 0.118 Uiso 1 1 calc R U .
H23O H 0.2378 0.7416 0.6266 0.118 Uiso 1 1 calc R U .
C241 C 0.2225(3) 0.6786(7) 0.5519(6) 0.101(4) Uani 1 1 d . . .
H24A H 0.2041 0.6937 0.5618 0.121 Uiso 1 1 calc R U .
H24B H 0.2189 0.6432 0.5284 0.121 Uiso 1 1 calc R U .
C242 C 0.2374(3) 0.7334(7) 0.5256(5) 0.102(4) Uani 1 1 d . . .
H24C H 0.2237 0.7545 0.5014 0.123 Uiso 1 1 calc R U .
H24D H 0.2445 0.7651 0.5504 0.123 Uiso 1 1 calc R U .
C243 C 0.2864(3) 0.7250(6) 0.5145(5) 0.092(3) Uani 1 1 d . . .
H24E H 0.2896 0.7515 0.5427 0.111 Uiso 1 1 calc R U .
C244 C 0.3099(2) 0.7047(6) 0.4890(4) 0.082(3) Uani 1 1 d . . .
C245 C 0.3063(2) 0.6660(6) 0.4472(4) 0.084(3) Uani 1 1 d . . .
C246 C 0.3295(2) 0.6496(5) 0.4212(4) 0.081(3) Uani 1 1 d . . .
C247 C 0.3556(2) 0.6731(5) 0.4388(4) 0.081(3) Uani 1 1 d . . .
H24F H 0.3715 0.6617 0.4216 0.097 Uiso 1 1 calc R U .
C248 C 0.3600(2) 0.7119(5) 0.4796(4) 0.082(3) Uani 1 1 d . . .
C249 C 0.3367(3) 0.7284(6) 0.5049(5) 0.089(3) Uani 1 1 d . . .
H24G H 0.3390 0.7556 0.5329 0.107 Uiso 1 1 calc R U .
C250 C 0.3262(3) 0.6062(7) 0.3755(5) 0.102(4) Uani 1 1 d . . .
C251 C 0.3160(4) 0.5405(9) 0.3895(7) 0.128(5) Uani 1 1 d . . .
H25A H 0.2979 0.5443 0.4039 0.192 Uiso 1 1 calc R U .
H25B H 0.3138 0.5139 0.3598 0.192 Uiso 1 1 calc R U .
H25C H 0.3299 0.5214 0.4139 0.192 Uiso 1 1 calc R U .
C252 C 0.3057(4) 0.6395(10) 0.3350(6) 0.124(5) Uani 1 1 d . . .
H25D H 0.2874 0.6463 0.3481 0.186 Uiso 1 1 calc R U .
H25E H 0.3137 0.6803 0.3262 0.186 Uiso 1 1 calc R U .
H25F H 0.3033 0.6127 0.3054 0.186 Uiso 1 1 calc R U .
C253 C 0.3543(3) 0.5966(9) 0.3536(6) 0.112(4) Uani 1 1 d . . .
H25G H 0.3617 0.6375 0.3440 0.168 Uiso 1 1 calc R U .
H25H H 0.3677 0.5767 0.3784 0.168 Uiso 1 1 calc R U .
H25I H 0.3516 0.5692 0.3243 0.168 Uiso 1 1 calc R U .
C254 C 0.3872(3) 0.7382(6) 0.4947(5) 0.089(3) Uani 1 1 d . . .
C255 C 0.4097(3) 0.7591(6) 0.5061(4) 0.090(3) Uani 1 1 d . . .
C256 C 0.4365(3) 0.7896(6) 0.5190(4) 0.088(3) Uani 1 1 d . . .
C257 C 0.4573(3) 0.7579(7) 0.5497(4) 0.091(3) Uani 1 1 d . . .
H25J H 0.4545 0.7157 0.5601 0.109 Uiso 1 1 calc R U .
C258 C 0.4816(3) 0.7899(6) 0.5641(4) 0.088(3) Uani 1 1 d . . .
H25K H 0.4953 0.7699 0.5864 0.105 Uiso 1 1 calc R U .
C259 C 0.4870(3) 0.8490(6) 0.5478(4) 0.085(3) Uani 1 1 d . . .
H25L H 0.5043 0.8689 0.5588 0.102 Uiso 1 1 calc R U .
C260 C 0.4679(3) 0.8805(5) 0.5157(4) 0.083(3) Uani 1 1 d . . .
C261 C 0.4419(3) 0.8533(6) 0.5025(4) 0.085(3) Uani 1 1 d . . .
C262 C 0.4198(3) 0.8865(7) 0.4737(5) 0.097(3) Uani 1 1 d . . .
H26A H 0.4029 0.8654 0.4622 0.117 Uiso 1 1 calc R U .
C263 C 0.4235(4) 0.9485(7) 0.4633(5) 0.104(4) Uani 1 1 d . . .
H26B H 0.4082 0.9716 0.4471 0.125 Uiso 1 1 calc R U .
C264 C 0.4483(4) 0.9783(6) 0.4753(5) 0.100(4) Uani 1 1 d . . .
C265 C 0.4725(3) 0.9446(6) 0.4958(4) 0.090(3) Uani 1 1 d . . .
C266 C 0.5000 0.9750(7) 0.5000 0.093(5) Uani 1 2 d S T P
C267 C 0.5000 1.0441(9) 0.5000 0.108(7) Uani 1 2 d S T P
C268 C 0.4758(5) 1.0765(7) 0.4857(6) 0.113(5) Uani 1 1 d . . .
H26E H 0.4760 1.1214 0.4869 0.136 Uiso 1 1 calc R U .
C269 C 0.4514(4) 1.0457(8) 0.4697(5) 0.117(6) Uani 1 1 d . . .
H26F H 0.4361 1.0694 0.4546 0.141 Uiso 1 1 calc R U .
C271 C 0.4200(5) 0.7780(11) 0.3230(8) 0.58(9) Uani 1 1 d D . .
H27A H 0.4304 0.7376 0.3246 0.700 Uiso 1 1 calc R U .
H27B H 0.4126 0.7853 0.2881 0.700 Uiso 1 1 calc R U .
C272 C 0.2130(4) 1.0449(9) 0.2223(6) 0.146(7) Uani 1 1 d D . .
H27C H 0.2039 1.0265 0.2506 0.175 Uiso 1 1 calc R U .
H27D H 0.2094 1.0158 0.1937 0.175 Uiso 1 1 calc R U .
C273 C 0.2945(3) 1.0351(15) 0.6419(6) 0.185(10) Uani 1 1 d D . .
H27E H 0.3033 0.9927 0.6458 0.222 Uiso 1 1 calc R U .
H27F H 0.3077 1.0663 0.6583 0.222 Uiso 1 1 calc R U .
C274 C 0.4034(8) 0.5336(17) 0.8528(10) 0.34(4) Uani 1 1 d D . .
H27G H 0.4024 0.4951 0.8733 0.402 Uiso 1 1 calc R U .
H27H H 0.4030 0.5202 0.8177 0.402 Uiso 1 1 calc R U .
C275 C 0.027(2) 0.6483(11) 0.0630(19) 0.76(17) Uani 1 1 d D . .
H27I H 0.0369 0.6542 0.0964 0.918 Uiso 1 1 calc R U .
H27J H 0.0067 0.6566 0.0650 0.918 Uiso 1 1 calc R U .
N1 N -0.02131(18) 0.5496(5) 0.3217(3) 0.088(2) Uani 1 1 d . . .
N2 N 0.45885(19) 0.9268(7) 0.0895(4) 0.103(3) Uani 1 1 d . . .
N3 N 0.03550(18) 0.5011(4) 0.3610(3) 0.078(2) Uani 1 1 d . . .
N4 N 0.4163(2) 0.8546(8) 0.0239(4) 0.114(4) Uani 1 1 d . . .
N5 N -0.00306(19) 0.5551(6) 0.2156(3) 0.094(3) Uani 1 1 d . . .
N6 N 0.4141(2) 1.0208(7) 0.1227(4) 0.107(3) Uani 1 1 d . . .
N7 N -0.0001(2) 0.6843(5) 0.3396(4) 0.098(3) Uani 1 1 d . . .
N8 N 0.44838(18) 0.8436(6) 0.1773(3) 0.092(3) Uani 1 1 d . . .
N9 N 0.2393(2) 0.6562(5) 0.5954(4) 0.085(2) Uani 1 1 d . . .
N11 N 0.7280(2) 0.5324(4) 0.4096(4) 0.086(2) Uani 1 1 d . . .
N12 N 0.2890(2) 0.7215(5) 0.6595(4) 0.094(3) Uani 1 1 d . . .
N13 N 0.2606(2) 0.7081(5) 0.5001(4) 0.096(3) Uani 1 1 d . . .
Cl1 Cl 0.4425(3) 0.8395(7) 0.3429(7) 0.293(8) Uani 1 1 d D . .
Cl2 Cl 0.3920(2) 0.7740(5) 0.3607(4) 0.219(4) Uani 1 1 d D . .
Cl3 Cl 0.1969(5) 1.1181(12) 0.2069(8) 0.43(2) Uani 1 1 d D . .
Cl4 Cl 0.2494(3) 1.0488(7) 0.2380(5) 0.275(6) Uani 1 1 d D . .
Cl5 Cl 0.2633(2) 1.0361(7) 0.6696(4) 0.242(5) Uani 1 1 d D . .
Cl6 Cl 0.2884(2) 1.0531(4) 0.5794(3) 0.199(3) Uani 1 1 d D . .
Cl7 Cl 0.4353(8) 0.5708(16) 0.8690(16) 0.92(8) Uani 1 1 d D . .
Cl8 Cl 0.3737(7) 0.5791(14) 0.8600(7) 0.82(6) Uani 1 1 d D . .
Cl9 Cl 0.0408(6) 0.6993(15) 0.020(2) 0.72(6) Uani 1 1 d D . .
Cl10 Cl 0.0322(2) 0.5714(5) 0.0414(6) 0.242(4) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 C1 C2 111.3(8) . .
N3 C2 C1 108.7(9) . .
N3 C3 C4 122.9(9) . .
C5 C4 C9 120.1(8) . .
C5 C4 C3 122.3(8) . .
C9 C4 C3 117.5(9) . .
O1 C5 C4 119.3(8) . .
O1 C5 C6 118.9(9) . .
C4 C5 C6 121.7(8) . .
C5 C6 C7 115.4(8) . .
C5 C6 C10 122.8(8) . .
C7 C6 C10 121.8(9) . .
C8 C7 C6 123.5(9) . .
C7 C8 C9 120.7(8) . .
C7 C8 C14 122.2(9) . .
C9 C8 C14 116.9(8) . .
C8 C9 C4 118.5(9) . .
C13 C10 C12 109.4(12) . .
C13 C10 C6 112.0(9) . .
C12 C10 C6 110.1(11) . .
C13 C10 C11 106.9(11) . .
C12 C10 C11 110.0(10) . .
C6 C10 C11 108.4(10) . .
C15 C14 C8 174.3(10) . .
C14 C15 C16 172.7(11) . .
C17 C16 C15 122.3(9) . .
C17 C16 C21 119.9(8) . .
C15 C16 C21 117.8(9) . .
C16 C17 C18 120.6(9) . .
C19 C18 C17 119.7(8) . .
C18 C19 C20 121.9(8) . .
C19 C20 C21 117.8(9) . .
C19 C20 C25 123.2(8) . .
C21 C20 C25 118.9(8) . .
C22 C21 C20 119.7(9) . .
C22 C21 C16 120.9(8) . .
C20 C21 C16 119.4(8) . .
C23 C22 C21 120.8(9) . .
C22 C23 C24 120.3(9) . .
C25 C24 C23 121.6(10) . .
C25 C24 C29 118.6(10) . .
C23 C24 C29 119.8(10) . .
C24 C25 C26 120.3(10) . .
C24 C25 C20 116.1(9) . .
C26 C25 C20 123.4(9) . .
C32 C26 C27 119.9(10) . .
C32 C26 C25 125.5(9) . .
C27 C26 C25 114.6(10) . .
C28 C27 C26 122.6(11) . .
C28 C27 C30 119.9(12) . .
C26 C27 C30 117.5(12) . .
C29 C28 C27 120.0(11) . .
C28 C29 C24 120.1(11) . .
C31 C30 C27 120.4(12) . .
C30 C31 C33 120.2(11) . .
C33 C32 C26 116.3(10) . .
C33 C32 C37 118.9(10) . .
C26 C32 C37 124.7(9) . .
C32 C33 C31 122.2(12) . .
C32 C33 C34 118.4(11) . .
C31 C33 C34 119.4(11) . .
C35 C34 C33 121.2(10) . .
C34 C35 C36 121.8(11) . .
C41 C36 C35 122.1(10) . .
C41 C36 C37 120.5(9) . .
C35 C36 C37 117.3(11) . .
C38 C37 C36 115.9(10) . .
C38 C37 C32 124.2(9) . .
C36 C37 C32 119.9(9) . .
C39 C38 C37 122.4(9) . .
C38 C39 C40 120.7(9) . .
C39 C40 C41 119.9(11) . .
C40 C41 C36 120.0(9) . .
C40 C41 C42 120.0(11) . .
C36 C41 C42 120.1(10) . .
C43 C42 C41 177.4(13) . .
C42 C43 C44 175.6(14) . .
C49 C44 C45 121.1(10) . .
C49 C44 C43 117.8(11) . .
C45 C44 C43 121.1(10) . .
C46 C45 C44 123.0(11) . .
C45 C46 C47 117.5(12) . .
C45 C46 C50 122.2(12) . .
C47 C46 C50 120.1(10) . .
O2 C47 C46 121.5(12) . .
O2 C47 C48 117.3(11) . .
C46 C47 C48 121.2(10) . .
C54 C48 C49 118.6(11) . .
C54 C48 C47 122.9(11) . .
C49 C48 C47 118.5(10) . .
C44 C49 C48 118.6(11) . .
C53 C50 C52 106.4(19) . .
C53 C50 C46 111.3(11) . .
C52 C50 C46 110.6(12) . .
C53 C50 C51 107.7(14) . .
C52 C50 C51 115.4(14) . .
C46 C50 C51 105.5(17) . .
N4 C54 C48 121.1(13) . .
N4 C55 C56 110.9(19) . .
N2 C56 C55 111.9(13) . .
N1 C61 C62 112.0(11) . .
N5 C62 C61 108.6(11) . .
N5 C63 C64 121.6(12) . .
C69 C64 C65 119.7(9) . .
C69 C64 C63 118.6(11) . .
C65 C64 C63 121.6(11) . .
O3 C65 C64 119.6(9) . .
O3 C65 C66 121.3(11) . .
C64 C65 C66 119.2(10) . .
C67 C66 C65 118.2(11) . .
C67 C66 C70 123.4(9) . .
C65 C66 C70 118.4(10) . .
C66 C67 C68 124.0(9) . .
C69 C68 C67 117.7(10) . .
C69 C68 C74 120.3(11) . .
C67 C68 C74 121.8(9) . .
C68 C69 C64 121.2(11) . .
C71 C70 C73 114.2(16) . .
C71 C70 C72 106.4(15) . .
C73 C70 C72 107.6(12) . .
C71 C70 C66 110.3(11) . .
C73 C70 C66 109.2(12) . .
C72 C70 C66 108.9(11) . .
C75 C74 C68 177.1(13) . .
C74 C75 C76 177.7(13) . .
C77 C76 C75 120.8(11) . .
C77 C76 C81 119.3(11) . .
C75 C76 C81 119.9(11) . .
C76 C77 C78 121.5(10) . .
C79 C78 C77 119.0(10) . .
C78 C79 C80 123.0(12) . .
C79 C80 C81 117.1(10) . .
C79 C80 C85 123.7(12) . .
C81 C80 C85 119.1(11) . .
C82 C81 C80 117.9(12) . .
C82 C81 C76 121.7(12) . .
C80 C81 C76 119.9(10) . .
C83 C82 C81 122.1(14) . .
C82 C83 C84 122.4(12) . .
C89 C84 C85 121.8(16) . .
C89 C84 C83 120.2(12) . .
C85 C84 C83 117.9(13) . .
C84 C85 C80 118.9(12) . .
C84 C85 C86 117.1(11) . .
C80 C85 C86 123.9(10) . .
C87 C86 C92 119.8(11) . .
C87 C86 C85 114.9(11) . .
C92 C86 C85 125.4(10) . .
C88 C87 C86 125.4(16) . .
C88 C87 C90 117.5(14) . .
C86 C87 C90 117.0(12) . .
C87 C88 C89 117.5(14) . .
C84 C89 C88 118.9(13) . .
C91 C90 C87 118.4(13) . .
C90 C91 C93 124.2(15) . .
C86 C92 C93 117.8(11) . .
C86 C92 C97 125.9(11) . .
C93 C92 C97 116.2(10) . .
C91 C93 C94 121.6(13) . .
C91 C93 C92 118.9(12) . .
C94 C93 C92 119.5(11) . .
C95 C94 C93 122.8(13) . .
C94 C95 C96 121.2(13) . .
C97 C96 C101 120.9(10) . .
C97 C96 C95 117.2(11) . .
C101 C96 C95 121.8(10) . .
C96 C97 C98 117.5(10) . .
C96 C97 C92 121.2(11) . .
C98 C97 C92 121.2(10) . .
C99 C98 C97 119.8(10) . .
C100 C99 C98 120.8(13) . .
C99 C100 C101 121.7(12) . .
C100 C101 C102 121.5(12) . .
C100 C101 C96 118.9(10) . .
C102 C101 C96 119.6(11) . .
C103 C102 C101 176.5(14) . .
C102 C103 C104 176.6(13) . .
C109 C104 C105 119.0(10) . .
C109 C104 C103 119.0(12) . .
C105 C104 C103 121.9(11) . .
C106 C105 C104 123.7(11) . .
C105 C106 C107 116.4(12) . .
C105 C106 C110 120.9(11) . .
C107 C106 C110 122.6(11) . .
O4 C107 C108 119.7(12) . .
O4 C107 C106 120.1(13) . .
C108 C107 C106 120.1(11) . .
C107 C108 C109 122.1(11) . .
C107 C108 C114 122.1(11) . .
C109 C108 C114 115.8(12) . .
C108 C109 C104 118.5(12) . .
C106 C110 C112 114.1(12) . .
C106 C110 C113 108.7(13) . .
C112 C110 C113 107.3(14) . .
C106 C110 C111 109.9(13) . .
C112 C110 C111 107.8(15) . .
C113 C110 C111 108.9(14) . .
N6 C114 C108 121.5(14) . .
N6 C115 C116 112.7(13) . .
N2 C116 C115 114.8(12) . .
N1 C121 C122 113.2(10) . .
N7 C122 C121 109.6(12) . .
N7 C123 C124 123.8(12) . .
C129 C124 C125 119.6(10) . .
C129 C124 C123 118.5(10) . .
C125 C124 C123 121.8(10) . .
O5 C125 C124 119.5(11) . .
O5 C125 C126 118.6(11) . .
C124 C125 C126 121.9(10) . .
C127 C126 C125 116.1(10) . .
C127 C126 C130 120.7(11) . .
C125 C126 C130 123.2(11) . .
C126 C127 C128 123.3(10) . .
C127 C128 C129 118.8(10) . .
C127 C128 C134 122.2(10) . .
C129 C128 C134 119.0(10) . .
C124 C129 C128 120.3(10) . .
C133 C130 C131 100(3) . .
C133 C130 C126 113(2) . .
C131 C130 C126 110.2(16) . .
C133 C130 C132 110(2) . .
C131 C130 C132 112.2(19) . .
C126 C130 C132 111.7(11) . .
C135 C134 C128 176.7(12) . .
C134 C135 C136 174.8(12) . .
C137 C136 C135 120.8(9) . .
C137 C136 C141 119.4(9) . .
C135 C136 C141 119.8(9) . .
C138 C137 C136 119.8(9) . .
C139 C138 C137 121.5(10) . .
C138 C139 C140 121.9(10) . .
C139 C140 C141 117.6(9) . .
C139 C140 C145 124.1(9) . .
C141 C140 C145 118.2(8) . .
C140 C141 C142 119.2(9) . .
C140 C141 C136 119.0(9) . .
C142 C141 C136 121.8(9) . .
C143 C142 C141 121.4(10) . .
C142 C143 C144 121.2(9) . .
C143 C144 C149 121.2(9) . .
C143 C144 C145 120.6(9) . .
C149 C144 C145 118.1(10) . .
C144 C145 C146 119.6(9) . .
C144 C145 C140 116.5(9) . .
C146 C145 C140 123.6(9) . .
C147 C146 C145 117.2(9) . .
C147 C146 C152 117.5(9) . .
C145 C146 C152 125.3(9) . .
C148 C147 C146 120.2(10) . .
C148 C147 C150 120.0(9) . .
C146 C147 C150 119.8(10) . .
C149 C148 C147 120.7(10) . .
C148 C149 C144 120.8(10) . .
C151 C150 C147 119.7(10) . .
C150 C151 C153 120.8(11) . .
C153 C152 C157 118.2(9) . .
C153 C152 C146 117.3(9) . .
C157 C152 C146 124.5(9) . .
C152 C153 C151 121.5(11) . .
C152 C153 C154 118.0(10) . .
C151 C153 C154 120.4(10) . .
C155 C154 C153 122.5(10) . .
C154 C155 C156 120.7(10) . .
C155 C156 C157 119.0(9) . .
C155 C156 C161 122.0(9) . .
C157 C156 C161 118.9(9) . .
C156 C157 C158 118.1(9) . .
C156 C157 C152 119.5(9) . .
C158 C157 C152 122.2(8) . .
C159 C158 C157 121.9(9) . .
C158 C159 C160 119.4(9) . .
C161 C160 C159 121.4(10) . .
C160 C161 C156 119.8(8) . .
C160 C161 C162 121.3(10) . .
C156 C161 C162 118.8(9) . .
C163 C162 C161 170.7(12) . .
C162 C163 C164 176.3(12) . .
C169 C164 C163 122.7(10) . .
C169 C164 C165 118.2(9) . .
C163 C164 C165 119.0(10) . .
C166 C165 C164 123.0(11) . .
C165 C166 C167 117.2(10) . .
C165 C166 C170 121.4(11) . .
C167 C166 C170 121.2(10) . .
O6 C167 C166 119.7(10) . .
O6 C167 C168 120.1(10) . .
C166 C167 C168 120.2(9) . .
C169 C168 C167 120.3(10) . .
C169 C168 C174 118.8(10) . .
C167 C168 C174 120.8(9) . .
C168 C169 C164 121.0(11) . .
C171 C170 C173 107.1(13) . .
C171 C170 C166 110.3(11) . .
C173 C170 C166 111.2(10) . .
C171 C170 C172 111.1(13) . .
C173 C170 C172 107.0(13) . .
C166 C170 C172 110.1(12) . .
N8 C174 C168 123.6(12) . .
N8 C175 C176 112.8(12) . .
C175 C176 N2 111.7(11) . .
N9 C181 C182 113.7(9) 2_656 .
N11 C182 C181 111.2(10) . .
N11 C183 C184 121.1(10) . .
C185 C184 C189 119.1(10) . .
C185 C184 C183 122.5(10) . .
C189 C184 C183 118.4(10) . .
O7 C185 C184 119.7(10) . .
O7 C185 C186 119.0(9) . .
C184 C185 C186 121.2(9) . .
C187 C186 C185 115.9(9) . .
C187 C186 C190 123.6(11) . .
C185 C186 C190 120.4(10) . .
C186 C187 C188 124.2(11) . .
C189 C188 C187 119.5(10) . .
C189 C188 C194 120.3(10) . .
C187 C188 C194 120.2(10) . .
C188 C189 C184 120.1(10) . .
C193 C190 C186 112.8(10) . .
C193 C190 C191 106.1(13) . .
C186 C190 C191 109.9(11) . .
C193 C190 C192 110.3(12) . .
C186 C190 C192 109.9(11) . .
C191 C190 C192 107.6(16) . .
C195 C194 C188 177.0(13) . .
C194 C195 C196 176.9(13) . .
C197 C196 C195 120.1(11) . .
C197 C196 C201 119.4(10) . .
C195 C196 C201 120.4(11) . .
C196 C197 C198 120.2(10) . .
C199 C198 C197 120.7(11) . .
C198 C199 C200 122.2(9) . .
C201 C200 C205 121.8(10) . .
C201 C200 C199 115.4(9) . .
C205 C200 C199 122.6(10) . .
C200 C201 C196 121.7(10) . .
C200 C201 C202 117.6(11) . .
C196 C201 C202 120.7(11) . .
C203 C202 C201 119.1(14) . .
C202 C203 C204 122.7(14) . .
C203 C204 C205 121.3(13) . .
C203 C204 C209 120.1(16) . .
C205 C204 C209 118.6(16) . .
C204 C205 C206 118.5(12) . .
C204 C205 C200 115.0(12) . .
C206 C205 C200 126.3(12) . .
C207 C206 C205 117.0(13) . .
C207 C206 C212 116.7(13) . .
C205 C206 C212 126.2(11) . .
C208 C207 C206 123.4(17) . .
C208 C207 C210 117.7(18) . .
C206 C207 C210 118.8(19) . .
C207 C208 C209 119.5(16) . .
C208 C209 C204 119.5(19) . .
C211 C210 C207 119.7(17) . .
C213 C211 C210 121(2) . .
C213 C212 C206 118.8(13) . .
C213 C212 C217 117.5(14) . .
C206 C212 C217 123.5(11) . .
C211 C213 C212 121(2) . .
C211 C213 C214 120.0(17) . .
C212 C213 C214 118.7(14) . .
C215 C214 C213 123.2(14) . .
C214 C215 C216 119.2(17) . .
C215 C216 C217 120.7(14) . .
C215 C216 C221 119.5(14) . .
C217 C216 C221 119.8(10) . .
C218 C217 C216 117.8(11) . .
C218 C217 C212 122.8(12) . .
C216 C217 C212 119.1(11) . .
C219 C218 C217 121.8(12) . .
C218 C219 C220 119.7(12) . .
C221 C220 C219 121.7(12) . .
C220 C221 C222 123.5(13) . .
C220 C221 C216 118.5(12) . .
C222 C221 C216 117.7(12) . .
C223 C222 C221 179.0(16) . .
C222 C223 C224 174.5(15) . .
C229 C224 C223 121.7(10) . .
C229 C224 C225 119.1(11) . .
C223 C224 C225 119.1(11) . .
C226 C225 C224 123.7(11) . .
C225 C226 C227 116.8(9) . .
C225 C226 C230 122.0(10) . .
C227 C226 C230 121.2(10) . .
O8 C227 C226 122.6(9) . .
O8 C227 C228 117.1(10) . .
C226 C227 C228 120.3(10) . .
C229 C228 C234 119.5(10) . .
C229 C228 C227 119.5(10) . .
C234 C228 C227 121.0(11) . .
C224 C229 C228 120.6(11) . .
C232 C230 C226 109.3(10) . .
C232 C230 C231 119.5(18) . .
C226 C230 C231 109.0(11) . .
C232 C230 C233 106.3(12) . .
C226 C230 C233 110.0(10) . .
C231 C230 C233 102.3(14) . .
N12 C234 C228 122.2(11) . .
C236 C235 N12 113.3(13) . .
N9 C236 C235 114.9(11) . .
N9 C241 C242 111.9(11) . .
N13 C242 C241 109.6(11) . .
N13 C243 C244 121.9(12) . .
C245 C244 C249 120.2(10) . .
C245 C244 C243 121.3(11) . .
C249 C244 C243 118.4(11) . .
O9 C245 C244 119.8(10) . .
O9 C245 C246 120.0(11) . .
C244 C245 C246 120.2(10) . .
C247 C246 C245 117.5(10) . .
C247 C246 C250 121.3(11) . .
C245 C246 C250 121.1(11) . .
C248 C247 C246 124.0(11) . .
C247 C248 C249 118.0(11) . .
C247 C248 C254 122.0(10) . .
C249 C248 C254 119.9(10) . .
C248 C249 C244 120.0(11) . .
C253 C250 C251 106.4(13) . .
C253 C250 C246 110.9(11) . .
C251 C250 C246 110.9(12) . .
C253 C250 C252 107.7(12) . .
C251 C250 C252 113.0(14) . .
C246 C250 C252 108.0(12) . .
C255 C254 C248 178.5(12) . .
C254 C255 C256 175.7(14) . .
C257 C256 C261 119.4(11) . .
C257 C256 C255 119.5(12) . .
C261 C256 C255 121.0(12) . .
C258 C257 C256 117.8(12) . .
C259 C258 C257 122.9(12) . .
C258 C259 C260 121.2(12) . .
C259 C260 C261 119.3(11) . .
C259 C260 C265 124.3(12) . .
C261 C260 C265 116.3(11) . .
C260 C261 C262 122.2(11) . .
C260 C261 C256 119.1(11) . .
C262 C261 C256 118.7(12) . .
C263 C262 C261 118.9(14) . .
C264 C263 C262 121.7(14) . .
C263 C264 C265 121.3(13) . .
C263 C264 C269 122.0(15) . .
C265 C264 C269 116.6(16) . .
C264 C265 C266 120.1(11) . .
C264 C265 C260 117.4(13) . .
C266 C265 C260 122.3(11) . .
C265 C266 C265 127.5(14) 2_656 .
C265 C266 C267 116.2(7) 2_656 .
C265 C266 C267 116.2(7) . .
C268 C267 C268 120(2) 2_656 .
C268 C267 C266 120.1(10) 2_656 .
C268 C267 C266 120.1(10) . .
C267 C268 C269 121.4(13) . .
C268 C269 C264 122.0(15) . .
Cl1 C271 Cl2 109.6(10) . .
Cl4 C272 Cl3 114.6(14) . .
Cl5 C273 Cl6 110.0(10) . .
Cl7 C274 Cl8 115.2(17) . .
Cl10 C275 Cl9 106.1(18) . .
C61 N1 C1 113.0(11) . .
C61 N1 C121 112.4(10) . .
C1 N1 C121 111.5(9) . .
C56 N2 C116 110.4(14) . .
C56 N2 C176 112.5(14) . .
C116 N2 C176 111.5(12) . .
C3 N3 C2 120.4(9) . .
C54 N4 C55 120.7(15) . .
C63 N5 C62 118.5(13) . .
C114 N6 C115 119.3(13) . .
C123 N7 C122 119.9(12) . .
C174 N8 C175 123.1(13) . .
C241 N9 C236 114.0(11) . .
C241 N9 C181 107.3(10) . 2_656
C236 N9 C181 112.0(9) . 2_656
C183 N11 C182 119.8(10) . .
C234 N12 C235 118.7(11) . .
C243 N13 C242 119.4(13) . .
O26 Cl7 C274 112.1(16) 4_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.353(11) .
O2 C47 1.358(14) .
O3 C65 1.321(14) .
O4 C107 1.330(16) .
O5 C125 1.348(15) .
O6 C167 1.359(13) .
O7 C185 1.348(13) .
O8 C227 1.328(14) .
O9 C245 1.351(14) .
O18 O21 1.03(6) .
O26 Cl7 1.61(5) 4_556
O31 O37 1.46(4) 4
O37 O31 1.46(4) 4_545
C1 N1 1.456(17) .
C1 C2 1.502(17) .
C2 N3 1.455(15) .
C3 N3 1.289(12) .
C3 C4 1.444(14) .
C4 C5 1.394(15) .
C4 C9 1.400(12) .
C5 C6 1.407(14) .
C6 C7 1.410(13) .
C6 C10 1.530(16) .
C7 C8 1.346(14) .
C8 C9 1.391(14) .
C8 C14 1.462(12) .
C10 C13 1.502(19) .
C10 C12 1.521(19) .
C10 C11 1.54(2) .
C14 C15 1.187(13) .
C15 C16 1.435(13) .
C16 C17 1.354(14) .
C16 C21 1.449(14) .
C17 C18 1.409(14) .
C18 C19 1.392(15) .
C19 C20 1.394(14) .
C20 C21 1.425(13) .
C20 C25 1.460(15) .
C21 C22 1.422(14) .
C22 C23 1.341(16) .
C23 C24 1.424(16) .
C24 C25 1.411(15) .
C24 C29 1.443(18) .
C25 C26 1.442(15) .
C26 C32 1.431(17) .
C26 C27 1.430(16) .
C27 C28 1.39(2) .
C27 C30 1.46(2) .
C28 C29 1.35(2) .
C30 C31 1.34(2) .
C31 C33 1.41(2) .
C32 C33 1.405(14) .
C32 C37 1.437(16) .
C33 C34 1.447(19) .
C34 C35 1.354(19) .
C35 C36 1.434(15) .
C36 C41 1.404(17) .
C36 C37 1.434(15) .
C37 C38 1.418(14) .
C38 C39 1.359(16) .
C39 C40 1.385(16) .
C40 C41 1.388(15) .
C41 C42 1.424(17) .
C42 C43 1.221(17) .
C43 C44 1.443(16) .
C44 C49 1.369(17) .
C44 C45 1.385(18) .
C45 C46 1.372(17) .
C46 C47 1.39(2) .
C46 C50 1.56(2) .
C47 C48 1.44(2) .
C48 C54 1.426(18) .
C48 C49 1.430(16) .
C50 C53 1.52(3) .
C50 C52 1.52(3) .
C50 C51 1.59(3) .
C54 N4 1.267(17) .
C55 N4 1.46(2) .
C55 C56 1.48(3) .
C56 N2 1.430(19) .
C61 N1 1.429(16) .
C61 C62 1.543(19) .
C62 N5 1.469(15) .
C63 N5 1.264(17) .
C63 C64 1.443(15) .
C64 C69 1.401(17) .
C64 C65 1.418(18) .
C65 C66 1.438(14) .
C66 C67 1.355(17) .
C66 C70 1.571(19) .
C67 C68 1.409(18) .
C68 C69 1.391(15) .
C68 C74 1.418(18) .
C70 C71 1.43(2) .
C70 C73 1.54(2) .
C70 C72 1.55(2) .
C74 C75 1.209(19) .
C75 C76 1.407(19) .
C76 C77 1.361(18) .
C76 C81 1.428(17) .
C77 C78 1.411(18) .
C78 C79 1.357(17) .
C79 C80 1.402(17) .
C80 C81 1.427(18) .
C80 C85 1.437(17) .
C81 C82 1.411(18) .
C82 C83 1.32(2) .
C83 C84 1.43(3) .
C84 C89 1.41(2) .
C84 C85 1.407(18) .
C85 C86 1.483(19) .
C86 C87 1.418(19) .
C86 C92 1.419(16) .
C87 C88 1.34(2) .
C87 C90 1.49(3) .
C88 C89 1.45(3) .
C90 C91 1.33(2) .
C91 C93 1.39(2) .
C92 C93 1.424(18) .
C92 C97 1.447(17) .
C93 C94 1.416(19) .
C94 C95 1.31(2) .
C95 C96 1.452(19) .
C96 C97 1.411(15) .
C96 C101 1.431(17) .
C97 C98 1.435(18) .
C98 C99 1.418(19) .
C99 C100 1.355(19) .
C100 C101 1.389(19) .
C101 C102 1.410(17) .
C102 C103 1.207(17) .
C103 C104 1.430(17) .
C104 C109 1.401(18) .
C104 C105 1.41(2) .
C105 C106 1.369(18) .
C106 C107 1.453(19) .
C106 C110 1.51(2) .
C107 C108 1.37(2) .
C108 C109 1.397(18) .
C108 C114 1.472(17) .
C110 C112 1.52(2) .
C110 C113 1.56(3) .
C110 C111 1.59(3) .
C114 N6 1.289(17) .
C115 N6 1.438(17) .
C115 C116 1.53(3) .
C116 N2 1.44(3) .
C121 N1 1.460(18) .
C121 C122 1.50(2) .
C122 N7 1.474(17) .
C123 N7 1.270(16) .
C123 C124 1.447(17) .
C124 C129 1.388(16) .
C124 C125 1.400(18) .
C125 C126 1.429(18) .
C126 C127 1.394(16) .
C126 C130 1.504(19) .
C127 C128 1.396(15) .
C128 C129 1.409(16) .
C128 C134 1.433(15) .
C130 C133 1.46(5) .
C130 C131 1.50(4) .
C130 C132 1.54(3) .
C134 C135 1.176(15) .
C135 C136 1.433(15) .
C136 C137 1.398(15) .
C136 C141 1.434(14) .
C137 C138 1.365(15) .
C138 C139 1.364(15) .
C139 C140 1.393(14) .
C140 C141 1.422(14) .
C140 C145 1.460(14) .
C141 C142 1.432(15) .
C142 C143 1.323(16) .
C143 C144 1.398(16) .
C144 C149 1.427(16) .
C144 C145 1.431(14) .
C145 C146 1.436(15) .
C146 C147 1.416(15) .
C146 C152 1.457(14) .
C147 C148 1.414(16) .
C147 C150 1.416(17) .
C148 C149 1.363(18) .
C150 C151 1.370(18) .
C151 C153 1.391(18) .
C152 C153 1.385(15) .
C152 C157 1.456(15) .
C153 C154 1.456(17) .
C154 C155 1.321(18) .
C155 C156 1.406(15) .
C156 C157 1.418(14) .
C156 C161 1.423(16) .
C157 C158 1.426(14) .
C158 C159 1.347(16) .
C159 C160 1.410(15) .
C160 C161 1.370(16) .
C161 C162 1.432(15) .
C162 C163 1.206(15) .
C163 C164 1.423(15) .
C164 C169 1.381(16) .
C164 C165 1.427(15) .
C165 C166 1.374(15) .
C166 C167 1.410(17) .
C166 C170 1.535(17) .
C167 C168 1.432(16) .
C168 C169 1.364(15) .
C168 C174 1.470(17) .
C170 C171 1.51(2) .
C170 C173 1.53(2) .
C170 C172 1.54(2) .
C174 N8 1.284(15) .
C175 N8 1.410(19) .
C175 C176 1.49(2) .
C176 N2 1.495(19) .
C181 N9 1.475(15) 2_656
C181 C182 1.490(19) .
C182 N11 1.469(15) .
C183 N11 1.295(14) .
C183 C184 1.437(16) .
C184 C185 1.384(16) .
C184 C189 1.428(15) .
C185 C186 1.457(17) .
C186 C187 1.351(16) .
C186 C190 1.515(16) .
C187 C188 1.407(16) .
C188 C189 1.355(17) .
C188 C194 1.452(16) .
C190 C193 1.508(17) .
C190 C191 1.52(2) .
C190 C192 1.54(2) .
C194 C195 1.207(16) .
C195 C196 1.430(16) .
C196 C197 1.372(18) .
C196 C201 1.435(17) .
C197 C198 1.408(16) .
C198 C199 1.364(16) .
C199 C200 1.445(16) .
C200 C201 1.419(16) .
C200 C205 1.438(17) .
C201 C202 1.465(19) .
C202 C203 1.32(2) .
C203 C204 1.40(2) .
C204 C205 1.42(2) .
C204 C209 1.45(2) .
C205 C206 1.43(2) .
C206 C207 1.40(2) .
C206 C212 1.46(2) .
C207 C208 1.36(3) .
C207 C210 1.46(3) .
C208 C209 1.39(3) .
C210 C211 1.37(3) .
C211 C213 1.35(3) .
C212 C213 1.410(19) .
C212 C217 1.468(18) .
C213 C214 1.44(3) .
C214 C215 1.34(3) .
C215 C216 1.41(2) .
C216 C217 1.414(19) .
C216 C221 1.46(2) .
C217 C218 1.403(17) .
C218 C219 1.371(19) .
C219 C220 1.41(2) .
C220 C221 1.350(18) .
C221 C222 1.422(19) .
C222 C223 1.218(19) .
C223 C224 1.426(19) .
C224 C229 1.361(18) .
C224 C225 1.428(17) .
C225 C226 1.374(17) .
C226 C227 1.407(16) .
C226 C230 1.515(14) .
C227 C228 1.456(15) .
C228 C229 1.390(18) .
C228 C234 1.455(17) .
C230 C232 1.48(2) .
C230 C231 1.55(2) .
C230 C233 1.554(18) .
C234 N12 1.269(17) .
C235 C236 1.47(2) .
C235 N12 1.480(16) .
C236 N9 1.449(17) .
C241 N9 1.445(18) .
C241 C242 1.563(18) .
C242 N13 1.457(17) .
C243 N13 1.304(18) .
C243 C244 1.431(17) .
C244 C245 1.396(18) .
C244 C249 1.404(18) .
C245 C246 1.405(17) .
C246 C247 1.383(16) .
C246 C250 1.538(18) .
C247 C248 1.378(17) .
C248 C249 1.397(17) .
C248 C254 1.437(19) .
C250 C253 1.52(2) .
C250 C251 1.53(3) .
C250 C252 1.57(2) .
C254 C255 1.176(18) .
C255 C256 1.45(2) .
C256 C257 1.406(19) .
C256 C261 1.449(18) .
C257 C258 1.368(18) .
C258 C259 1.358(17) .
C259 C260 1.375(18) .
C260 C261 1.384(18) .
C260 C265 1.482(17) .
C261 C262 1.440(19) .
C262 C263 1.36(2) .
C263 C264 1.35(2) .
C264 C265 1.43(2) .
C264 C269 1.44(2) .
C265 C266 1.457(16) .
C266 C265 1.457(16) 2_656
C266 C267 1.46(2) .
C267 C268 1.37(2) 2_656
C267 C268 1.37(2) .
C268 C269 1.37(3) .
C271 Cl1 1.743(13) .
C271 Cl2 1.745(13) .
C272 Cl4 1.754(13) .
C272 Cl3 1.764(13) .
C273 Cl5 1.724(13) .
C273 Cl6 1.732(13) .
C274 Cl7 1.733(14) .
C274 Cl8 1.736(14) .
C275 Cl10 1.754(15) .
C275 Cl9 1.756(15) .
N9 C181 1.475(15) 2_656
Cl7 O26 1.61(5) 4_546
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N3 75.1(12) . .
N3 C3 C4 C5 -0.6(14) . .
N3 C3 C4 C9 176.6(9) . .
C9 C4 C5 O1 -177.7(8) . .
C3 C4 C5 O1 -0.6(14) . .
C9 C4 C5 C6 -0.6(14) . .
C3 C4 C5 C6 176.4(9) . .
O1 C5 C6 C7 175.1(9) . .
C4 C5 C6 C7 -2.0(14) . .
O1 C5 C6 C10 -5.0(15) . .
C4 C5 C6 C10 178.0(10) . .
C5 C6 C7 C8 2.8(14) . .
C10 C6 C7 C8 -177.2(10) . .
C6 C7 C8 C9 -0.8(15) . .
C6 C7 C8 C14 -174.9(9) . .
C7 C8 C9 C4 -1.9(13) . .
C14 C8 C9 C4 172.4(8) . .
C5 C4 C9 C8 2.6(13) . .
C3 C4 C9 C8 -174.6(8) . .
C5 C6 C10 C13 -176.1(11) . .
C7 C6 C10 C13 3.9(16) . .
C5 C6 C10 C12 -54.1(15) . .
C7 C6 C10 C12 125.9(11) . .
C5 C6 C10 C11 66.3(13) . .
C7 C6 C10 C11 -113.8(11) . .
C15 C16 C17 C18 -176.6(9) . .
C21 C16 C17 C18 3.6(15) . .
C16 C17 C18 C19 -7.7(16) . .
C17 C18 C19 C20 3.3(15) . .
C18 C19 C20 C21 4.9(14) . .
C18 C19 C20 C25 -179.1(9) . .
C19 C20 C21 C22 168.1(9) . .
C25 C20 C21 C22 -8.1(13) . .
C19 C20 C21 C16 -8.8(13) . .
C25 C20 C21 C16 175.0(8) . .
C17 C16 C21 C22 -172.2(10) . .
C15 C16 C21 C22 8.1(14) . .
C17 C16 C21 C20 4.7(14) . .
C15 C16 C21 C20 -175.1(8) . .
C20 C21 C22 C23 -5.9(15) . .
C16 C21 C22 C23 170.9(10) . .
C21 C22 C23 C24 9.9(17) . .
C22 C23 C24 C25 0.3(17) . .
C22 C23 C24 C29 -177.7(12) . .
C23 C24 C25 C26 170.4(10) . .
C29 C24 C25 C26 -11.5(16) . .
C23 C24 C25 C20 -13.8(15) . .
C29 C24 C25 C20 164.2(10) . .
C19 C20 C25 C24 -158.6(10) . .
C21 C20 C25 C24 17.3(13) . .
C19 C20 C25 C26 17.0(15) . .
C21 C20 C25 C26 -167.0(9) . .
C24 C25 C26 C32 -158.7(10) . .
C20 C25 C26 C32 25.9(15) . .
C24 C25 C26 C27 21.1(14) . .
C20 C25 C26 C27 -154.4(10) . .
C32 C26 C27 C28 165.3(12) . .
C25 C26 C27 C28 -14.5(17) . .
C32 C26 C27 C30 -15.4(16) . .
C25 C26 C27 C30 164.8(11) . .
C26 C27 C28 C29 -2(2) . .
C30 C27 C28 C29 178.3(13) . .
C27 C28 C29 C24 13(2) . .
C25 C24 C29 C28 -6.3(19) . .
C23 C24 C29 C28 171.8(13) . .
C28 C27 C30 C31 178.1(14) . .
C26 C27 C30 C31 -1.2(19) . .
C27 C30 C31 C33 12(2) . .
C27 C26 C32 C33 20.7(14) . .
C25 C26 C32 C33 -159.5(10) . .
C27 C26 C32 C37 -156.2(11) . .
C25 C26 C32 C37 23.6(16) . .
C26 C32 C33 C31 -10.2(16) . .
C37 C32 C33 C31 166.9(11) . .
C26 C32 C33 C34 167.7(10) . .
C37 C32 C33 C34 -15.2(15) . .
C30 C31 C33 C32 -6(2) . .
C30 C31 C33 C34 176.0(13) . .
C32 C33 C34 C35 3.3(18) . .
C31 C33 C34 C35 -178.7(12) . .
C33 C34 C35 C36 5.3(19) . .
C34 C35 C36 C41 175.2(11) . .
C34 C35 C36 C37 -1.6(16) . .
C41 C36 C37 C38 -8.6(14) . .
C35 C36 C37 C38 168.2(9) . .
C41 C36 C37 C32 172.7(9) . .
C35 C36 C37 C32 -10.4(14) . .
C33 C32 C37 C38 -159.6(10) . .
C26 C32 C37 C38 17.2(15) . .
C33 C32 C37 C36 19.0(14) . .
C26 C32 C37 C36 -164.2(10) . .
C36 C37 C38 C39 7.7(14) . .
C32 C37 C38 C39 -173.7(10) . .
C37 C38 C39 C40 -1.0(16) . .
C38 C39 C40 C41 -5.1(16) . .
C39 C40 C41 C36 3.9(16) . .
C39 C40 C41 C42 -175.7(10) . .
C35 C36 C41 C40 -173.6(10) . .
C37 C36 C41 C40 3.1(15) . .
C35 C36 C41 C42 6.1(16) . .
C37 C36 C41 C42 -177.2(9) . .
C49 C44 C45 C46 -1(2) . .
C43 C44 C45 C46 -178.4(14) . .
C44 C45 C46 C47 2(2) . .
C44 C45 C46 C50 177.2(15) . .
C45 C46 C47 O2 179.0(14) . .
C50 C46 C47 O2 4(2) . .
C45 C46 C47 C48 -2(2) . .
C50 C46 C47 C48 -177.5(15) . .
O2 C47 C48 C54 -2(2) . .
C46 C47 C48 C54 179.7(15) . .
O2 C47 C48 C49 179.8(13) . .
C46 C47 C48 C49 1(2) . .
C45 C44 C49 C48 -1(2) . .
C43 C44 C49 C48 177.1(12) . .
C54 C48 C49 C44 -178.2(13) . .
C47 C48 C49 C44 0.4(19) . .
C45 C46 C50 C53 6(3) . .
C47 C46 C50 C53 -178.8(17) . .
C45 C46 C50 C52 124.4(17) . .
C47 C46 C50 C52 -61(2) . .
C45 C46 C50 C51 -110.2(16) . .
C47 C46 C50 C51 64.6(18) . .
C49 C48 C54 N4 175.3(14) . .
C47 C48 C54 N4 -3(2) . .
N4 C55 C56 N2 73.4(19) . .
N1 C61 C62 N5 78.1(15) . .
N5 C63 C64 C69 176.2(10) . .
N5 C63 C64 C65 -3.5(17) . .
C69 C64 C65 O3 -179.9(10) . .
C63 C64 C65 O3 -0.2(15) . .
C69 C64 C65 C66 0.2(15) . .
C63 C64 C65 C66 179.9(9) . .
O3 C65 C66 C67 178.9(9) . .
C64 C65 C66 C67 -1.3(14) . .
O3 C65 C66 C70 -0.1(15) . .
C64 C65 C66 C70 179.8(9) . .
C65 C66 C67 C68 1.3(15) . .
C70 C66 C67 C68 -179.8(10) . .
C66 C67 C68 C69 -0.3(16) . .
C66 C67 C68 C74 -175.0(10) . .
C67 C68 C69 C64 -0.9(16) . .
C74 C68 C69 C64 174.0(10) . .
C65 C64 C69 C68 0.9(16) . .
C63 C64 C69 C68 -178.8(10) . .
C67 C66 C70 C71 121.1(14) . .
C65 C66 C70 C71 -60.1(16) . .
C67 C66 C70 C73 -112.6(13) . .
C65 C66 C70 C73 66.2(14) . .
C67 C66 C70 C72 4.6(16) . .
C65 C66 C70 C72 -176.5(12) . .
C75 C76 C77 C78 -175.3(11) . .
C81 C76 C77 C78 1.9(16) . .
C76 C77 C78 C79 -1.3(16) . .
C77 C78 C79 C80 -2.8(16) . .
C78 C79 C80 C81 6.1(16) . .
C78 C79 C80 C85 -177.4(11) . .
C79 C80 C81 C82 166.6(11) . .
C85 C80 C81 C82 -10.1(16) . .
C79 C80 C81 C76 -5.3(15) . .
C85 C80 C81 C76 178.0(11) . .
C77 C76 C81 C82 -170.1(12) . .
C75 C76 C81 C82 7.1(18) . .
C77 C76 C81 C80 1.6(16) . .
C75 C76 C81 C80 178.8(11) . .
C80 C81 C82 C83 4(2) . .
C76 C81 C82 C83 175.5(15) . .
C81 C82 C83 C84 -2(3) . .
C82 C83 C84 C89 -170.2(17) . .
C82 C83 C84 C85 7(2) . .
C89 C84 C85 C80 163.9(14) . .
C83 C84 C85 C80 -13(2) . .
C89 C84 C85 C86 -12(2) . .
C83 C84 C85 C86 171.1(13) . .
C79 C80 C85 C84 -161.3(13) . .
C81 C80 C85 C84 15.1(18) . .
C79 C80 C85 C86 13.8(18) . .
C81 C80 C85 C86 -169.7(11) . .
C84 C85 C86 C87 22.5(17) . .
C80 C85 C86 C87 -152.7(12) . .
C84 C85 C86 C92 -157.0(13) . .
C80 C85 C86 C92 27.8(19) . .
C92 C86 C87 C88 162.6(14) . .
C85 C86 C87 C88 -17.0(19) . .
C92 C86 C87 C90 -17.2(17) . .
C85 C86 C87 C90 163.3(11) . .
C86 C87 C88 C89 -1(2) . .
C90 C87 C88 C89 178.9(14) . .
C85 C84 C89 C88 -7(2) . .
C83 C84 C89 C88 170.6(16) . .
C87 C88 C89 C84 13(2) . .
C88 C87 C90 C91 -179.3(14) . .
C86 C87 C90 C91 0.5(18) . .
C87 C90 C91 C93 11.0(19) . .
C87 C86 C92 C93 22.8(16) . .
C85 C86 C92 C93 -157.7(11) . .
C87 C86 C92 C97 -153.8(11) . .
C85 C86 C92 C97 25.7(17) . .
C90 C91 C93 C94 174.1(12) . .
C90 C91 C93 C92 -5.4(19) . .
C86 C92 C93 C91 -11.7(15) . .
C97 C92 C93 C91 165.2(10) . .
C86 C92 C93 C94 168.8(10) . .
C97 C92 C93 C94 -14.3(15) . .
C91 C93 C94 C95 -174.6(13) . .
C92 C93 C94 C95 4.9(19) . .
C93 C94 C95 C96 4(2) . .
C94 C95 C96 C97 -2.2(17) . .
C94 C95 C96 C101 174.0(12) . .
C101 C96 C97 C98 -7.0(13) . .
C95 C96 C97 C98 169.2(10) . .
C101 C96 C97 C92 175.8(9) . .
C95 C96 C97 C92 -8.0(14) . .
C86 C92 C97 C96 -167.4(9) . .
C93 C92 C97 C96 16.0(13) . .
C86 C92 C97 C98 15.5(15) . .
C93 C92 C97 C98 -161.1(9) . .
C96 C97 C98 C99 6.4(14) . .
C92 C97 C98 C99 -176.5(10) . .
C97 C98 C99 C100 -2.1(18) . .
C98 C99 C100 C101 -2(2) . .
C99 C100 C101 C102 -177.2(12) . .
C99 C100 C101 C96 1.0(18) . .
C97 C96 C101 C100 3.5(15) . .
C95 C96 C101 C100 -172.6(11) . .
C97 C96 C101 C102 -178.3(10) . .
C95 C96 C101 C102 5.6(16) . .
C109 C104 C105 C106 -0.4(19) . .
C103 C104 C105 C106 -177.5(12) . .
C104 C105 C106 C107 0.9(19) . .
C104 C105 C106 C110 -175.6(13) . .
C105 C106 C107 O4 -178.6(13) . .
C110 C106 C107 O4 -2(2) . .
C105 C106 C107 C108 0.6(19) . .
C110 C106 C107 C108 177.1(13) . .
O4 C107 C108 C109 176.5(13) . .
C106 C107 C108 C109 -3(2) . .
O4 C107 C108 C114 -3(2) . .
C106 C107 C108 C114 177.7(13) . .
C107 C108 C109 C104 3(2) . .
C114 C108 C109 C104 -177.1(13) . .
C105 C104 C109 C108 -2(2) . .
C103 C104 C109 C108 175.6(12) . .
C105 C106 C110 C112 -7(2) . .
C107 C106 C110 C112 176.5(15) . .
C105 C106 C110 C113 112.5(14) . .
C107 C106 C110 C113 -63.8(18) . .
C105 C106 C110 C111 -128.4(15) . .
C107 C106 C110 C111 55.2(18) . .
C107 C108 C114 N6 1(2) . .
C109 C108 C114 N6 -179.0(15) . .
N6 C115 C116 N2 72(2) . .
N1 C121 C122 N7 74.5(15) . .
N7 C123 C124 C129 177.3(12) . .
N7 C123 C124 C125 1.6(19) . .
C129 C124 C125 O5 -180.0(13) . .
C123 C124 C125 O5 -4(2) . .
C129 C124 C125 C126 2.1(19) . .
C123 C124 C125 C126 177.9(12) . .
O5 C125 C126 C127 -179.2(13) . .
C124 C125 C126 C127 -1.3(19) . .
O5 C125 C126 C130 3(2) . .
C124 C125 C126 C130 -179.2(14) . .
C125 C126 C127 C128 -1.2(18) . .
C130 C126 C127 C128 176.7(13) . .
C126 C127 C128 C129 2.9(16) . .
C126 C127 C128 C134 -177.6(11) . .
C125 C124 C129 C128 -0.4(16) . .
C123 C124 C129 C128 -176.3(10) . .
C127 C128 C129 C124 -2.0(15) . .
C134 C128 C129 C124 178.4(9) . .
C127 C126 C130 C133 -122(2) . .
C125 C126 C130 C133 55(3) . .
C127 C126 C130 C131 127(2) . .
C125 C126 C130 C131 -55(3) . .
C127 C126 C130 C132 2(2) . .
C125 C126 C130 C132 179.5(15) . .
C135 C136 C137 C138 -177.8(9) . .
C141 C136 C137 C138 0.3(15) . .
C136 C137 C138 C139 -3.5(16) . .
C137 C138 C139 C140 -1.0(16) . .
C138 C139 C140 C141 8.4(14) . .
C138 C139 C140 C145 -175.5(9) . .
C139 C140 C141 C142 169.0(9) . .
C145 C140 C141 C142 -7.3(13) . .
C139 C140 C141 C136 -11.2(13) . .
C145 C140 C141 C136 172.5(8) . .
C137 C136 C141 C140 7.1(13) . .
C135 C136 C141 C140 -174.7(8) . .
C137 C136 C141 C142 -173.1(9) . .
C135 C136 C141 C142 5.1(14) . .
C140 C141 C142 C143 -6.2(15) . .
C136 C141 C142 C143 174.0(9) . .
C141 C142 C143 C144 8.4(16) . .
C142 C143 C144 C149 -176.8(10) . .
C142 C143 C144 C145 3.3(15) . .
C143 C144 C145 C146 169.6(9) . .
C149 C144 C145 C146 -10.3(14) . .
C143 C144 C145 C140 -16.3(13) . .
C149 C144 C145 C140 163.8(9) . .
C139 C140 C145 C144 -158.1(9) . .
C141 C140 C145 C144 17.9(12) . .
C139 C140 C145 C146 15.7(15) . .
C141 C140 C145 C146 -168.3(9) . .
C144 C145 C146 C147 20.7(14) . .
C140 C145 C146 C147 -152.9(9) . .
C144 C145 C146 C152 -160.7(9) . .
C140 C145 C146 C152 25.6(15) . .
C145 C146 C147 C148 -15.8(15) . .
C152 C146 C147 C148 165.5(10) . .
C145 C146 C147 C150 163.1(10) . .
C152 C146 C147 C150 -15.6(15) . .
C146 C147 C148 C149 0.2(17) . .
C150 C147 C148 C149 -178.7(11) . .
C147 C148 C149 C144 10.9(18) . .
C143 C144 C149 C148 174.4(11) . .
C145 C144 C149 C148 -5.7(16) . .
C148 C147 C150 C151 179.8(12) . .
C146 C147 C150 C151 0.9(18) . .
C147 C150 C151 C153 7(2) . .
C147 C146 C152 C153 22.3(14) . .
C145 C146 C152 C153 -156.3(10) . .
C147 C146 C152 C157 -154.8(9) . .
C145 C146 C152 C157 26.7(15) . .
C157 C152 C153 C151 162.4(10) . .
C146 C152 C153 C151 -14.9(15) . .
C157 C152 C153 C154 -13.8(14) . .
C146 C152 C153 C154 169.0(10) . .
C150 C151 C153 C152 0.0(19) . .
C150 C151 C153 C154 176.1(12) . .
C152 C153 C154 C155 2.3(17) . .
C151 C153 C154 C155 -173.9(12) . .
C153 C154 C155 C156 8.1(18) . .
C154 C155 C156 C157 -6.4(16) . .
C154 C155 C156 C161 171.7(11) . .
C155 C156 C157 C158 169.8(9) . .
C161 C156 C157 C158 -8.4(14) . .
C155 C156 C157 C152 -5.4(14) . .
C161 C156 C157 C152 176.4(9) . .
C153 C152 C157 C156 15.5(13) . .
C146 C152 C157 C156 -167.5(9) . .
C153 C152 C157 C158 -159.5(10) . .
C146 C152 C157 C158 17.5(14) . .
C156 C157 C158 C159 5.8(14) . .
C152 C157 C158 C159 -179.1(10) . .
C157 C158 C159 C160 -0.2(16) . .
C158 C159 C160 C161 -2.9(17) . .
C159 C160 C161 C156 0.1(17) . .
C159 C160 C161 C162 -176.0(11) . .
C155 C156 C161 C160 -172.6(11) . .
C157 C156 C161 C160 5.5(15) . .
C155 C156 C161 C162 3.7(15) . .
C157 C156 C161 C162 -178.2(10) . .
C169 C164 C165 C166 2.3(15) . .
C163 C164 C165 C166 -174.9(10) . .
C164 C165 C166 C167 -1.4(14) . .
C164 C165 C166 C170 175.0(10) . .
C165 C166 C167 O6 -179.7(9) . .
C170 C166 C167 O6 3.9(15) . .
C165 C166 C167 C168 0.6(14) . .
C170 C166 C167 C168 -175.8(10) . .
O6 C167 C168 C169 179.6(10) . .
C166 C167 C168 C169 -0.6(15) . .
O6 C167 C168 C174 -3.4(15) . .
C166 C167 C168 C174 176.4(9) . .
C167 C168 C169 C164 1.5(16) . .
C174 C168 C169 C164 -175.6(9) . .
C163 C164 C169 C168 174.8(10) . .
C165 C164 C169 C168 -2.2(15) . .
C165 C166 C170 C171 -113.3(13) . .
C167 C166 C170 C171 63.0(15) . .
C165 C166 C170 C173 5.3(16) . .
C167 C166 C170 C173 -178.4(10) . .
C165 C166 C170 C172 123.8(14) . .
C167 C166 C170 C172 -60.0(16) . .
C169 C168 C174 N8 178.1(10) . .
C167 C168 C174 N8 1.1(16) . .
N8 C175 C176 N2 71.5(19) . .
N9 C181 C182 N11 71.2(13) 2_656 .
N11 C183 C184 C185 -2.1(16) . .
N11 C183 C184 C189 178.0(10) . .
C189 C184 C185 O7 179.8(9) . .
C183 C184 C185 O7 -0.1(15) . .
C189 C184 C185 C186 -1.5(14) . .
C183 C184 C185 C186 178.6(9) . .
O7 C185 C186 C187 178.2(9) . .
C184 C185 C186 C187 -0.6(14) . .
O7 C185 C186 C190 -4.3(14) . .
C184 C185 C186 C190 177.0(9) . .
C185 C186 C187 C188 2.2(15) . .
C190 C186 C187 C188 -175.2(10) . .
C186 C187 C188 C189 -1.8(17) . .
C186 C187 C188 C194 178.8(11) . .
C187 C188 C189 C184 -0.4(16) . .
C194 C188 C189 C184 179.0(10) . .
C185 C184 C189 C188 2.0(15) . .
C183 C184 C189 C188 -178.1(10) . .
C187 C186 C190 C193 -122.8(13) . .
C185 C186 C190 C193 59.9(15) . .
C187 C186 C190 C191 -4.6(18) . .
C185 C186 C190 C191 178.1(14) . .
C187 C186 C190 C192 113.6(15) . .
C185 C186 C190 C192 -63.7(15) . .
C195 C196 C197 C198 -173.0(11) . .
C201 C196 C197 C198 2.8(17) . .
C196 C197 C198 C199 -4.5(18) . .
C197 C198 C199 C200 0.7(17) . .
C198 C199 C200 C201 4.4(15) . .
C198 C199 C200 C205 179.4(11) . .
C205 C200 C201 C196 178.9(11) . .
C199 C200 C201 C196 -6.1(15) . .
C205 C200 C201 C202 -2.7(16) . .
C199 C200 C201 C202 172.3(10) . .
C197 C196 C201 C200 2.6(17) . .
C195 C196 C201 C200 178.4(10) . .
C197 C196 C201 C202 -175.6(11) . .
C195 C196 C201 C202 0.1(17) . .
C200 C201 C202 C203 -10.8(18) . .
C196 C201 C202 C203 167.6(13) . .
C201 C202 C203 C204 12(2) . .
C202 C203 C204 C205 0(2) . .
C202 C203 C204 C209 -175.9(16) . .
C203 C204 C205 C206 171.7(13) . .
C209 C204 C205 C206 -11.8(19) . .
C203 C204 C205 C200 -13.4(19) . .
C209 C204 C205 C200 163.0(13) . .
C201 C200 C205 C204 14.2(16) . .
C199 C200 C205 C204 -160.5(11) . .
C201 C200 C205 C206 -171.4(11) . .
C199 C200 C205 C206 13.9(17) . .
C204 C205 C206 C207 21.6(17) . .
C200 C205 C206 C207 -152.6(12) . .
C204 C205 C206 C212 -160.7(12) . .
C200 C205 C206 C212 25.1(19) . .
C205 C206 C207 C208 -17(2) . .
C212 C206 C207 C208 165.1(14) . .
C205 C206 C207 C210 158.6(12) . .
C212 C206 C207 C210 -19.3(17) . .
C206 C207 C208 C209 1(2) . .
C210 C207 C208 C209 -174.1(15) . .
C207 C208 C209 C204 9(3) . .
C203 C204 C209 C208 172.9(16) . .
C205 C204 C209 C208 -4(2) . .
C208 C207 C210 C211 -179.4(16) . .
C206 C207 C210 C211 5(2) . .
C207 C210 C211 C213 10(2) . .
C207 C206 C212 C213 20.9(17) . .
C205 C206 C212 C213 -156.9(12) . .
C207 C206 C212 C217 -153.2(11) . .
C205 C206 C212 C217 29.1(18) . .
C210 C211 C213 C212 -8(2) . .
C210 C211 C213 C214 170.5(15) . .
C206 C212 C213 C211 -7.3(18) . .
C217 C212 C213 C211 167.1(13) . .
C206 C212 C213 C214 174.1(12) . .
C217 C212 C213 C214 -11.5(17) . .
C211 C213 C214 C215 -177.2(15) . .
C212 C213 C214 C215 2(2) . .
C213 C214 C215 C216 7(2) . .
C214 C215 C216 C217 -4.5(19) . .
C214 C215 C216 C221 173.6(12) . .
C215 C216 C217 C218 168.1(11) . .
C221 C216 C217 C218 -10.1(15) . .
C215 C216 C217 C212 -5.7(15) . .
C221 C216 C217 C212 176.1(9) . .
C213 C212 C217 C218 -159.8(12) . .
C206 C212 C217 C218 14.3(16) . .
C213 C212 C217 C216 13.6(15) . .
C206 C212 C217 C216 -172.3(10) . .
C216 C217 C218 C219 8.1(17) . .
C212 C217 C218 C219 -178.4(11) . .
C217 C218 C219 C220 -2(2) . .
C218 C219 C220 C221 -2(2) . .
C219 C220 C221 C222 -172.9(12) . .
C219 C220 C221 C216 0.1(19) . .
C215 C216 C221 C220 -172.0(12) . .
C217 C216 C221 C220 6.2(16) . .
C215 C216 C221 C222 1.5(16) . .
C217 C216 C221 C222 179.6(10) . .
C229 C224 C225 C226 0.1(19) . .
C223 C224 C225 C226 -176.0(12) . .
C224 C225 C226 C227 0.0(18) . .
C224 C225 C226 C230 -179.9(11) . .
C225 C226 C227 O8 -179.2(11) . .
C230 C226 C227 O8 0.7(17) . .
C225 C226 C227 C228 1.7(17) . .
C230 C226 C227 C228 -178.4(10) . .
O8 C227 C228 C229 177.5(11) . .
C226 C227 C228 C229 -3.4(17) . .
O8 C227 C228 C234 -4.2(17) . .
C226 C227 C228 C234 175.0(11) . .
C223 C224 C229 C228 174.1(12) . .
C225 C224 C229 C228 -1.8(19) . .
C234 C228 C229 C224 -175.0(11) . .
C227 C228 C229 C224 3.4(18) . .
C225 C226 C230 C232 -114.2(16) . .
C227 C226 C230 C232 65.9(16) . .
C225 C226 C230 C231 113.6(17) . .
C227 C226 C230 C231 -66.3(18) . .
C225 C226 C230 C233 2.2(16) . .
C227 C226 C230 C233 -177.7(12) . .
C229 C228 C234 N12 -179.6(12) . .
C227 C228 C234 N12 2.0(18) . .
N12 C235 C236 N9 76.1(15) . .
N9 C241 C242 N13 73.2(16) . .
N13 C243 C244 C245 0.3(17) . .
N13 C243 C244 C249 175.9(11) . .
C249 C244 C245 O9 -179.6(10) . .
C243 C244 C245 O9 -4.2(16) . .
C249 C244 C245 C246 1.1(16) . .
C243 C244 C245 C246 176.5(10) . .
O9 C245 C246 C247 -179.2(10) . .
C244 C245 C246 C247 0.1(16) . .
O9 C245 C246 C250 -0.2(17) . .
C244 C245 C246 C250 179.1(11) . .
C245 C246 C247 C248 -0.7(16) . .
C250 C246 C247 C248 -179.7(11) . .
C246 C247 C248 C249 0.2(17) . .
C246 C247 C248 C254 -176.2(11) . .
C247 C248 C249 C244 1.0(17) . .
C254 C248 C249 C244 177.4(11) . .
C245 C244 C249 C248 -1.6(17) . .
C243 C244 C249 C248 -177.2(10) . .
C247 C246 C250 C253 -2.0(17) . .
C245 C246 C250 C253 179.0(12) . .
C247 C246 C250 C251 116.0(14) . .
C245 C246 C250 C251 -63.0(16) . .
C247 C246 C250 C252 -119.7(13) . .
C245 C246 C250 C252 61.3(16) . .
C261 C256 C257 C258 2.2(16) . .
C255 C256 C257 C258 -175.4(10) . .
C256 C257 C258 C259 -3.8(18) . .
C257 C258 C259 C260 0.5(18) . .
C258 C259 C260 C261 4.5(16) . .
C258 C259 C260 C265 -179.2(10) . .
C259 C260 C261 C262 172.7(10) . .
C265 C260 C261 C262 -3.9(14) . .
C259 C260 C261 C256 -5.9(14) . .
C265 C260 C261 C256 177.6(9) . .
C257 C256 C261 C260 2.5(15) . .
C255 C256 C261 C260 -179.9(10) . .
C257 C256 C261 C262 -176.1(10) . .
C255 C256 C261 C262 1.4(15) . .
C260 C261 C262 C263 -6.5(16) . .
C256 C261 C262 C263 172.0(10) . .
C261 C262 C263 C264 6.1(17) . .
C262 C263 C264 C265 5.2(18) . .
C262 C263 C264 C269 -172.5(11) . .
C263 C264 C265 C266 168.9(10) . .
C269 C264 C265 C266 -13.3(14) . .
C263 C264 C265 C260 -15.6(15) . .
C269 C264 C265 C260 162.2(10) . .
C259 C260 C265 C264 -162.0(10) . .
C261 C260 C265 C264 14.4(13) . .
C259 C260 C265 C266 13.4(15) . .
C261 C260 C265 C266 -170.2(9) . .
C264 C265 C266 C265 -158.4(10) . 2_656
C260 C265 C266 C265 26.4(7) . 2_656
C264 C265 C266 C267 21.6(10) . .
C260 C265 C266 C267 -153.6(7) . .
C265 C266 C267 C268 -14.0(7) 2_656 2_656
C265 C266 C267 C268 166.0(7) . 2_656
C265 C266 C267 C268 166.0(7) 2_656 .
C265 C266 C267 C268 -14.0(7) . .
C268 C267 C268 C269 178.0(14) 2_656 .
C266 C267 C268 C269 -2.0(14) . .
C267 C268 C269 C264 11.2(18) . .
C263 C264 C269 C268 174.5(11) . .
C265 C264 C269 C268 -3.3(16) . .
C62 C61 N1 C1 -154.3(10) . .
C62 C61 N1 C121 78.5(12) . .
C2 C1 N1 C61 81.0(11) . .
C2 C1 N1 C121 -151.3(10) . .
C122 C121 N1 C61 -151.9(11) . .
C122 C121 N1 C1 80.0(13) . .
C55 C56 N2 C116 -155.0(15) . .
C55 C56 N2 C176 79.7(17) . .
C115 C116 N2 C56 85.1(15) . .
C115 C116 N2 C176 -149.0(12) . .
C175 C176 N2 C56 -153.7(14) . .
C175 C176 N2 C116 81.6(16) . .
C4 C3 N3 C2 -176.5(9) . .
C1 C2 N3 C3 -120.9(10) . .
C48 C54 N4 C55 180.0(15) . .
C56 C55 N4 C54 -121.3(18) . .
C64 C63 N5 C62 -177.1(10) . .
C61 C62 N5 C63 -123.0(13) . .
C108 C114 N6 C115 -176.7(15) . .
C116 C115 N6 C114 -123.3(17) . .
C124 C123 N7 C122 -179.2(11) . .
C121 C122 N7 C123 -124.8(14) . .
C168 C174 N8 C175 -176.2(10) . .
C176 C175 N8 C174 -116.2(14) . .
C242 C241 N9 C236 76.8(13) . .
C242 C241 N9 C181 -158.5(11) . 2_656
C235 C236 N9 C241 -156.7(11) . .
C235 C236 N9 C181 81.1(13) . 2_656
C184 C183 N11 C182 -179.1(9) . .
C181 C182 N11 C183 -119.6(11) . .
C228 C234 N12 C235 -175.5(12) . .
C236 C235 N12 C234 -113.9(14) . .
C244 C243 N13 C242 -176.1(10) . .
C241 C242 N13 C243 -115.5(13) . .
Cl8 C274 Cl7 O26 127(2) . 4_546
