#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:08:45 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226732.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_7226732
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Lang, M. N.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: tetracarboxythiacalix[4]arene derivatives as tectons
 for the formation of hydrogen-bonded networks
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8622
_journal_paper_doi               10.1039/C6CE02026G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'2(C48 H53 O8 S8), 3(C10 H20 N4), 4(C3 H7 N O), H2 O'
_chemical_formula_sum            'C138 H196 N16 O21 S16'
_chemical_formula_weight         2928.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.5250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.2998(17)
_cell_length_b                   16.5977(7)
_cell_length_c                   29.4977(11)
_cell_measurement_reflns_used    67000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     16456.4(12)
_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 0.989
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67396
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.164
_diffrn_reflns_theta_min         1.368
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         23231
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2986
_refine_ls_wR_factor_ref         0.3609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10577
_reflns_number_total             23231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02026g2.cif
_cod_data_source_block           e3746a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226728--7226735.cif.
;
_cod_database_code               7226732
_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.
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.70321(4) 0.84415(9) 0.57024(6) 0.0434(3) Uani 1 1 d . . .
C1 C 0.66537(15) 0.8495(3) 0.5817(2) 0.0357(11) Uani 1 1 d . . .
C2 C 0.62419(15) 0.8462(3) 0.53751(19) 0.0345(11) Uani 1 1 d . . .
C3 C 0.59792(14) 0.8485(3) 0.5526(2) 0.0340(10) Uani 1 1 d . . .
C4 C 0.61129(14) 0.8605(3) 0.6079(2) 0.0360(11) Uani 1 1 d . . .
H4 H 0.5925 0.8650 0.6165 0.043 Uiso 1 1 calc R U .
C5 C 0.65211(15) 0.8662(3) 0.65100(19) 0.0342(10) Uani 1 1 d . . .
C6 C 0.67862(15) 0.8594(3) 0.6369(2) 0.0375(11) Uani 1 1 d . . .
H6 H 0.7064 0.8616 0.6654 0.045 Uiso 1 1 calc R U .
S2 S 0.60954(4) 0.83306(8) 0.46834(5) 0.0427(3) Uani 1 1 d . . .
C7 C 0.57883(18) 0.9196(3) 0.4324(2) 0.0497(14) Uani 1 1 d . . .
H7A H 0.5733 0.9222 0.3950 0.060 Uiso 1 1 calc R U .
H7B H 0.5531 0.9120 0.4271 0.060 Uiso 1 1 calc R U .
C8 C 0.5966(2) 1.0003(4) 0.4619(2) 0.0563(17) Uani 1 1 d . . .
O1 O 0.5725(2) 1.0434(4) 0.4629(3) 0.115(2) Uani 1 1 d . . .
O2 O 0.63021(19) 1.0174(3) 0.4812(2) 0.0862(17) Uani 1 1 d . . .
C9 C 0.66710(16) 0.8697(3) 0.7120(2) 0.0400(11) Uani 1 1 d . . .
C10 C 0.6878(3) 0.7874(5) 0.7381(3) 0.084(3) Uani 1 1 d . . .
H10A H 0.7093 0.7794 0.7337 0.127 Uiso 1 1 calc R U .
H10B H 0.6683 0.7438 0.7192 0.127 Uiso 1 1 calc R U .
H10C H 0.6988 0.7872 0.7778 0.127 Uiso 1 1 calc R U .
C11 C 0.63454(19) 0.8852(5) 0.7193(3) 0.071(2) Uani 1 1 d . . .
H11A H 0.6457 0.8848 0.7591 0.107 Uiso 1 1 calc R U .
H11B H 0.6142 0.8430 0.7002 0.107 Uiso 1 1 calc R U .
H11C H 0.6225 0.9378 0.7034 0.107 Uiso 1 1 calc R U .
C12 C 0.6977(2) 0.9358(5) 0.7425(2) 0.067(2) Uani 1 1 d . . .
H12A H 0.6845 0.9884 0.7304 0.101 Uiso 1 1 calc R U .
H12B H 0.7174 0.9320 0.7341 0.101 Uiso 1 1 calc R U .
H12C H 0.7111 0.9298 0.7827 0.101 Uiso 1 1 calc R U .
S3 S 0.54546(4) 0.84107(7) 0.50350(5) 0.0392(3) Uani 1 1 d . . .
C13 C 0.53721(14) 0.7394(3) 0.48102(18) 0.0323(10) Uani 1 1 d . . .
C14 C 0.54642(13) 0.6737(3) 0.51671(18) 0.0285(9) Uani 1 1 d . . .
C15 C 0.53754(13) 0.5968(3) 0.49281(19) 0.0304(10) Uani 1 1 d . . .
C16 C 0.51685(14) 0.5872(3) 0.43577(19) 0.0344(10) Uani 1 1 d . . .
H16 H 0.5096 0.5343 0.4207 0.041 Uiso 1 1 calc R U .
C17 C 0.50630(14) 0.6514(3) 0.39962(19) 0.0373(11) Uani 1 1 d . . .
C18 C 0.51807(14) 0.7272(3) 0.4242(2) 0.0397(12) Uani 1 1 d . . .
H18 H 0.5128 0.7726 0.4012 0.048 Uiso 1 1 calc R U .
S4 S 0.56909(4) 0.69068(7) 0.58859(5) 0.0331(3) Uani 1 1 d . . .
C19 C 0.53550(15) 0.6403(3) 0.5993(2) 0.0376(11) Uani 1 1 d . . .
H19A H 0.5083 0.6408 0.5644 0.045 Uiso 1 1 calc R U .
H19B H 0.5438 0.5836 0.6101 0.045 Uiso 1 1 calc R U .
C20 C 0.53589(17) 0.6837(3) 0.6453(2) 0.0404(12) Uani 1 1 d . . .
O3 O 0.50175(12) 0.6981(3) 0.63475(16) 0.0515(10) Uani 1 1 d . . .
O4 O 0.56763(12) 0.7036(3) 0.68841(16) 0.0555(11) Uani 1 1 d . . .
C21 C 0.48791(19) 0.6383(4) 0.3384(2) 0.0501(14) Uani 1 1 d . . .
C22 C 0.5220(4) 0.6378(8) 0.3333(3) 0.143(3) Uani 1 1 d . . .
H22A H 0.5358 0.5859 0.3464 0.215 Uiso 1 1 calc R U .
H22B H 0.5405 0.6813 0.3560 0.215 Uiso 1 1 calc R U .
H22C H 0.5119 0.6457 0.2943 0.215 Uiso 1 1 calc R U .
C23 C 0.4689(4) 0.5559(8) 0.3181(3) 0.143(3) Uani 1 1 d . . .
H23A H 0.4612 0.5472 0.2802 0.215 Uiso 1 1 calc R U .
H23B H 0.4452 0.5530 0.3181 0.215 Uiso 1 1 calc R U .
H23C H 0.4879 0.5144 0.3429 0.215 Uiso 1 1 calc R U .
C24 C 0.4578(4) 0.7003(8) 0.3033(3) 0.143(3) Uani 1 1 d . . .
H24A H 0.4499 0.6957 0.2650 0.215 Uiso 1 1 calc R U .
H24B H 0.4690 0.7539 0.3179 0.215 Uiso 1 1 calc R U .
H24C H 0.4344 0.6925 0.3037 0.215 Uiso 1 1 calc R U .
S5 S 0.55149(3) 0.50642(7) 0.53180(5) 0.0324(3) Uani 1 1 d . . .
C25 C 0.60445(14) 0.5095(3) 0.57779(19) 0.0316(10) Uani 1 1 d . . .
C26 C 0.62926(14) 0.5152(3) 0.55912(19) 0.0311(10) Uani 1 1 d . . .
C27 C 0.67049(14) 0.5077(3) 0.6001(2) 0.0359(11) Uani 1 1 d . . .
C28 C 0.68556(15) 0.4933(3) 0.6552(2) 0.0386(11) Uani 1 1 d . . .
H28 H 0.7135 0.4876 0.6816 0.046 Uiso 1 1 calc R U .
C29 C 0.66109(15) 0.4868(3) 0.6734(2) 0.0388(11) Uani 1 1 d . . .
C30 C 0.62065(14) 0.4965(3) 0.6334(2) 0.0366(11) Uani 1 1 d . . .
H30 H 0.6033 0.4941 0.6446 0.044 Uiso 1 1 calc R U .
S6 S 0.60896(4) 0.53950(10) 0.48935(5) 0.0451(3) Uani 1 1 d . . .
C31 C 0.61833(19) 0.4506(4) 0.4641(3) 0.0637(18) Uani 1 1 d . . .
H31A H 0.6202 0.4656 0.4332 0.076 Uiso 1 1 calc R U .
H31B H 0.6443 0.4274 0.4943 0.076 Uiso 1 1 calc R U .
C32 C 0.5873(2) 0.3892(5) 0.4444(3) 0.0637(18) Uani 1 1 d D . .
O5 O 0.5941(3) 0.3221(5) 0.4616(4) 0.143(3) Uani 1 1 d . . .
O6 O 0.55105(15) 0.4114(3) 0.4079(2) 0.0870(16) Uani 1 1 d D . .
H6D H 0.5357 0.3727 0.4008 0.130 Uiso 1 1 calc R U .
C33 C 0.67900(17) 0.4757(4) 0.7350(2) 0.0551(16) Uani 1 1 d . . .
C34 C 0.6487(2) 0.4887(8) 0.7473(3) 0.114(4) Uani 1 1 d . . .
H34A H 0.6335 0.5378 0.7286 0.171 Uiso 1 1 calc R U .
H34B H 0.6623 0.4942 0.7876 0.171 Uiso 1 1 calc R U .
H34C H 0.6306 0.4425 0.7337 0.171 Uiso 1 1 calc R U .
C35 C 0.7129(2) 0.5359(5) 0.7689(3) 0.072(2) Uani 1 1 d . . .
H35A H 0.7027 0.5908 0.7565 0.108 Uiso 1 1 calc R U .
H35B H 0.7337 0.5253 0.7635 0.108 Uiso 1 1 calc R U .
H35C H 0.7239 0.5304 0.8085 0.108 Uiso 1 1 calc R U .
C36 C 0.6967(3) 0.3878(5) 0.7512(3) 0.092(3) Uani 1 1 d . . .
H36A H 0.7094 0.3789 0.7910 0.138 Uiso 1 1 calc R U .
H36B H 0.7165 0.3814 0.7432 0.138 Uiso 1 1 calc R U .
H36C H 0.6753 0.3486 0.7295 0.138 Uiso 1 1 calc R U .
S7 S 0.70641(4) 0.50797(8) 0.58507(6) 0.0401(3) Uani 1 1 d . . .
C37 C 0.69975(14) 0.6012(3) 0.5511(2) 0.0373(11) Uani 1 1 d . . .
C38 C 0.70470(14) 0.6750(3) 0.5764(2) 0.0369(11) Uani 1 1 d . . .
C39 C 0.69781(15) 0.7448(3) 0.5438(2) 0.0389(12) Uani 1 1 d . . .
C40 C 0.68923(16) 0.7379(4) 0.4912(2) 0.0464(13) Uani 1 1 d . . .
H40 H 0.6852 0.7855 0.4706 0.056 Uiso 1 1 calc R U .
C41 C 0.68632(17) 0.6637(4) 0.4672(2) 0.0495(15) Uani 1 1 d . . .
C42 C 0.69108(16) 0.5962(4) 0.4977(2) 0.0444(13) Uani 1 1 d . . .
H42 H 0.6884 0.5445 0.4820 0.053 Uiso 1 1 calc R U .
S8 S 0.71937(4) 0.68292(9) 0.64550(5) 0.0448(3) Uani 1 1 d . . .
C43 C 0.77078(19) 0.6697(6) 0.6790(2) 0.073(2) Uani 1 1 d . . .
H43A H 0.7757 0.6155 0.6701 0.088 Uiso 1 1 calc R U .
H43B H 0.7805 0.7100 0.6648 0.088 Uiso 1 1 calc R U .
C44 C 0.7939(2) 0.6785(4) 0.7420(3) 0.0652(19) Uani 1 1 d . . .
O7 O 0.77683(18) 0.6976(3) 0.76215(18) 0.0821(16) Uani 1 1 d . . .
O8 O 0.82992(18) 0.6642(5) 0.7677(2) 0.110(2) Uani 1 1 d . . .
C45 C 0.6743(2) 0.6560(5) 0.4073(3) 0.068(2) Uani 1 1 d . . .
C46 C 0.6324(3) 0.6288(10) 0.3699(3) 0.154(6) Uani 1 1 d . . .
H46A H 0.6146 0.6750 0.3597 0.231 Uiso 1 1 calc R U .
H46B H 0.6271 0.5885 0.3892 0.231 Uiso 1 1 calc R U .
H46C H 0.6277 0.6049 0.3362 0.231 Uiso 1 1 calc R U .
C47 C 0.7007(3) 0.5905(8) 0.4061(4) 0.133(5) Uani 1 1 d . . .
H47A H 0.6925 0.5371 0.4100 0.200 Uiso 1 1 calc R U .
H47B H 0.7287 0.5997 0.4368 0.200 Uiso 1 1 calc R U .
H47C H 0.6977 0.5935 0.3706 0.200 Uiso 1 1 calc R U .
C48 C 0.6836(3) 0.7317(7) 0.3887(3) 0.121(4) Uani 1 1 d . . .
H48A H 0.6758 0.7246 0.3506 0.181 Uiso 1 1 calc R U .
H48B H 0.7122 0.7428 0.4136 0.181 Uiso 1 1 calc R U .
H48C H 0.6688 0.7770 0.3897 0.181 Uiso 1 1 calc R U .
C49 C 0.81844(18) 0.6500(3) 0.9013(2) 0.0452(13) Uani 1 1 d . . .
N1 N 0.82981(15) 0.6479(3) 0.9530(2) 0.0500(12) Uani 1 1 d . . .
H1 H 0.8416 0.6043 0.9729 0.060 Uiso 1 1 calc R U .
C50 C 0.8235(2) 0.7160(4) 0.9788(3) 0.0646(18) Uani 1 1 d . . .
H50A H 0.8146 0.6957 1.0014 0.077 Uiso 1 1 calc R U .
H50B H 0.8489 0.7451 1.0040 0.077 Uiso 1 1 calc R U .
C51 C 0.7945(3) 0.7700(5) 0.9374(3) 0.108(4) Uani 1 1 d . . .
H51A H 0.7679 0.7483 0.9235 0.130 Uiso 1 1 calc R U .
H51B H 0.7973 0.8220 0.9558 0.130 Uiso 1 1 calc R U .
C52 C 0.7950(3) 0.7860(4) 0.8907(3) 0.093(3) Uani 1 1 d . . .
H52A H 0.8166 0.8247 0.9014 0.111 Uiso 1 1 calc R U .
H52B H 0.7694 0.8110 0.8609 0.111 Uiso 1 1 calc R U .
N2 N 0.80117(18) 0.7120(3) 0.8693(2) 0.0651(16) Uani 1 1 d . . .
H2 H 0.7930 0.7098 0.8344 0.078 Uiso 1 1 calc R U .
C53 C 0.8260(2) 0.5798(4) 0.8767(3) 0.0576(16) Uani 1 1 d . . .
H53A H 0.8156 0.5304 0.8829 0.069 Uiso 1 1 calc R U .
H53B H 0.8109 0.5880 0.8360 0.069 Uiso 1 1 calc R U .
C54 C 0.8676(2) 0.5673(4) 0.8993(3) 0.0681(19) Uani 1 1 d . . .
H54A H 0.8687 0.5352 0.8720 0.082 Uiso 1 1 calc R U .
H54B H 0.8796 0.5342 0.9335 0.082 Uiso 1 1 calc R U .
C55 C 0.89343(17) 0.6415(4) 0.9139(3) 0.0525(15) Uani 1 1 d . . .
N3 N 0.92087(14) 0.6543(3) 0.9666(2) 0.0506(12) Uani 1 1 d . . .
H3 H 0.9235 0.6194 0.9910 0.061 Uiso 1 1 calc R U .
C56 C 0.94706(18) 0.7229(4) 0.9866(3) 0.0578(16) Uani 1 1 d . . .
H56A H 0.9729 0.7069 0.9943 0.069 Uiso 1 1 calc R U .
H56B H 0.9520 0.7424 1.0218 0.069 Uiso 1 1 calc R U .
C57 C 0.9295(2) 0.7880(4) 0.9451(3) 0.077(2) Uani 1 1 d . . .
H57A H 0.9502 0.8288 0.9555 0.093 Uiso 1 1 calc R U .
H57B H 0.9083 0.8145 0.9459 0.093 Uiso 1 1 calc R U .
C58 C 0.9124(3) 0.7602(5) 0.8880(3) 0.094(3) Uani 1 1 d . . .
H58A H 0.8962 0.8038 0.8612 0.112 Uiso 1 1 calc R U .
H58B H 0.9340 0.7465 0.8842 0.112 Uiso 1 1 calc R U .
N4 N 0.88747(17) 0.6895(4) 0.8755(2) 0.0710(17) Uani 1 1 d . . .
H4A H 0.8678 0.6794 0.8407 0.085 Uiso 1 1 calc R U .
C59 C 0.54370(16) 0.7338(3) 0.7881(2) 0.0411(12) Uani 1 1 d . . .
N5 N 0.54147(15) 0.7641(3) 0.82748(19) 0.0490(12) Uani 1 1 d . . .
H5 H 0.5255 0.7408 0.8342 0.059 Uiso 1 1 calc R U .
C60 C 0.5646(2) 0.8353(4) 0.8610(3) 0.0646(18) Uani 1 1 d . . .
H60A H 0.5718 0.8300 0.8993 0.078 Uiso 1 1 calc R U .
H60B H 0.5484 0.8847 0.8441 0.078 Uiso 1 1 calc R U .
C61 C 0.6018(3) 0.8411(6) 0.8627(3) 0.095(3) Uani 1 1 d . . .
H61A H 0.6198 0.7958 0.8846 0.114 Uiso 1 1 calc R U .
H61B H 0.6159 0.8921 0.8809 0.114 Uiso 1 1 calc R U .
C62 C 0.5903(2) 0.8382(5) 0.8022(3) 0.073(2) Uani 1 1 d . . .
H62A H 0.5755 0.8875 0.7817 0.087 Uiso 1 1 calc R U .
H62B H 0.6146 0.8353 0.8031 0.087 Uiso 1 1 calc R U .
N6 N 0.56567(15) 0.7673(3) 0.77464(19) 0.0520(12) Uani 1 1 d . . .
H6A H 0.5656 0.7457 0.7473 0.062 Uiso 1 1 calc R U .
C63 C 0.52168(16) 0.6589(3) 0.7591(2) 0.0433(12) Uani 1 1 d . . .
H63A H 0.5359 0.6124 0.7841 0.052 Uiso 1 1 calc R U .
H63B H 0.5216 0.6516 0.7257 0.052 Uiso 1 1 calc R U .
C64 C 0.6249(4) 0.6115(6) 0.8306(5) 0.101(3) Uani 1 1 d . . .
H64 H 0.6115 0.6083 0.7914 0.121 Uiso 1 1 calc R U .
O9 O 0.6084(2) 0.5785(6) 0.8493(3) 0.139(3) Uani 1 1 d . . .
N7 N 0.6597(3) 0.6516(5) 0.8592(3) 0.091(2) Uani 1 1 d . . .
C65 C 0.6808(4) 0.6567(7) 0.9188(5) 0.133(4) Uani 1 1 d . . .
H65A H 0.6626 0.6758 0.9277 0.200 Uiso 1 1 calc R U .
H65B H 0.7030 0.6945 0.9338 0.200 Uiso 1 1 calc R U .
H65C H 0.6910 0.6034 0.9353 0.200 Uiso 1 1 calc R U .
C66 C 0.6729(4) 0.6881(7) 0.8305(5) 0.144(5) Uani 1 1 d . . .
H66A H 0.6593 0.6641 0.7934 0.217 Uiso 1 1 calc R U .
H66B H 0.7017 0.6803 0.8509 0.217 Uiso 1 1 calc R U .
H66C H 0.6670 0.7459 0.8270 0.217 Uiso 1 1 calc R U .
C67 C 0.9595(5) 0.5234(9) 0.8326(6) 0.083(5) Uani 0.5 1 d . . P
H67 H 0.9579 0.5030 0.8013 0.099 Uiso 0.5 1 calc R U P
O10 O 0.9509(4) 0.5976(7) 0.8339(5) 0.105(4) Uani 0.5 1 d . . P
N8 N 0.97004(19) 0.4781(4) 0.8733(3) 0.0202(13) Uani 0.5 1 d . . P
C68 C 0.9761(4) 0.5004(7) 0.9249(6) 0.059(4) Uani 0.5 1 d . . P
H68A H 1.0047 0.5033 0.9545 0.088 Uiso 0.5 1 calc R U P
H68B H 0.9638 0.4600 0.9347 0.088 Uiso 0.5 1 calc R U P
H68C H 0.9639 0.5531 0.9206 0.088 Uiso 0.5 1 calc R U P
C69 C 0.9795(3) 0.3941(6) 0.8706(5) 0.039(2) Uani 0.5 1 d . . P
H69A H 0.9710 0.3817 0.8327 0.059 Uiso 0.5 1 calc R U P
H69B H 0.9655 0.3587 0.8805 0.059 Uiso 0.5 1 calc R U P
H69C H 1.0082 0.3856 0.8967 0.059 Uiso 0.5 1 calc R U P
C70 C 0.6918(5) 0.0640(18) 0.3741(6) 0.24(2) Uani 0.5 1 d D . P
H70 H 0.6818 0.0461 0.3376 0.284 Uiso 0.5 1 calc R U P
O11 O 0.7048(7) 0.1331(10) 0.3957(14) 0.48(4) Uani 0.5 1 d D . P
N9 N 0.6963(3) 0.0183(5) 0.4209(4) 0.053(3) Uani 0.5 1 d D . P
C71 C 0.7157(6) 0.0519(15) 0.4774(7) 0.141(10) Uani 0.5 1 d D . P
H71A H 0.7398 0.0207 0.5038 0.211 Uiso 0.5 1 calc R U P
H71B H 0.6974 0.0489 0.4883 0.211 Uiso 0.5 1 calc R U P
H71C H 0.7229 0.1082 0.4777 0.211 Uiso 0.5 1 calc R U P
C72 C 0.6756(9) -0.0575(11) 0.4248(8) 0.216(19) Uani 0.5 1 d D . P
H72A H 0.6901 -0.1060 0.4273 0.324 Uiso 0.5 1 calc R U P
H72B H 0.6481 -0.0606 0.3915 0.324 Uiso 0.5 1 calc R U P
H72C H 0.6757 -0.0534 0.4580 0.324 Uiso 0.5 1 calc R U P
O12 O 0.8774(4) 0.6221(12) 0.7327(6) 0.123(5) Uani 0.5 1 d D . P
H12E H 0.886(4) 0.603(9) 0.763(3) 0.085 Uiso 0.5 1 d D U P
H12D H 0.885(4) 0.643(9) 0.715(5) 0.085 Uiso 0.5 1 d D U P
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'
S S 0.1246 0.1234 '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
C39 S1 C1 103.2(2) . .
C6 C1 C2 121.7(5) . .
C6 C1 S1 115.8(4) . .
C2 C1 S1 122.5(4) . .
C3 C2 C1 116.4(4) . .
C3 C2 S2 124.3(4) . .
C1 C2 S2 119.2(4) . .
C2 C3 C4 121.6(4) . .
C2 C3 S3 123.0(4) . .
C4 C3 S3 115.4(4) . .
C3 C4 C5 121.1(5) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.8(4) . .
C6 C5 C9 120.5(4) . .
C4 C5 C9 121.3(5) . .
C5 C6 C1 121.2(5) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C2 S2 C7 103.4(3) . .
C8 C7 S2 115.0(4) . .
C8 C7 H7A 108.5 . .
S2 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
S2 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
O2 C8 O1 125.6(7) . .
O2 C8 C7 121.5(7) . .
O1 C8 C7 112.9(7) . .
C11 C9 C12 107.4(5) . .
C11 C9 C5 113.1(4) . .
C12 C9 C5 110.8(4) . .
C11 C9 C10 111.0(6) . .
C12 C9 C10 108.3(6) . .
C5 C9 C10 106.2(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 S3 C3 104.4(2) . .
C18 C13 C14 120.5(4) . .
C18 C13 S3 116.1(4) . .
C14 C13 S3 123.3(3) . .
C15 C14 C13 116.9(4) . .
C15 C14 S4 123.2(3) . .
C13 C14 S4 119.9(3) . .
C16 C15 C14 120.8(4) . .
C16 C15 S5 115.5(4) . .
C14 C15 S5 123.7(3) . .
C15 C16 C17 122.9(4) . .
C15 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C16 C17 C18 115.9(4) . .
C16 C17 C21 121.5(5) . .
C18 C17 C21 122.1(5) . .
C13 C18 C17 122.7(5) . .
C13 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
C14 S4 C19 102.2(2) . .
C20 C19 S4 109.0(3) . .
C20 C19 H19A 109.9 . .
S4 C19 H19A 109.9 . .
C20 C19 H19B 109.9 . .
S4 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
O4 C20 O3 124.5(5) . .
O4 C20 C19 120.0(5) . .
O3 C20 C19 115.5(5) . .
C24 C21 C22 113.1(8) . .
C24 C21 C17 111.8(6) . .
C22 C21 C17 105.7(5) . .
C24 C21 C23 108.6(7) . .
C22 C21 C23 104.9(8) . .
C17 C21 C23 112.7(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 S5 C25 105.2(2) . .
C30 C25 C26 120.6(4) . .
C30 C25 S5 115.7(4) . .
C26 C25 S5 123.3(4) . .
C27 C26 C25 116.5(4) . .
C27 C26 S6 122.7(4) . .
C25 C26 S6 120.5(4) . .
C28 C27 C26 121.2(4) . .
C28 C27 S7 115.0(4) . .
C26 C27 S7 123.6(4) . .
C27 C28 C29 122.2(5) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C30 C29 C28 116.5(5) . .
C30 C29 C33 122.7(5) . .
C28 C29 C33 120.6(5) . .
C25 C30 C29 122.9(5) . .
C25 C30 H30 118.5 . .
C29 C30 H30 118.5 . .
C26 S6 C31 103.1(3) . .
C32 C31 S6 112.8(4) . .
C32 C31 H31A 109.0 . .
S6 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
S6 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
O5 C32 O6 119.6(8) . .
O5 C32 C31 123.3(8) . .
O6 C32 C31 117.1(7) . .
C32 O6 H6D 109.5 . .
C34 C33 C29 112.0(5) . .
C34 C33 C35 108.8(7) . .
C29 C33 C35 109.1(5) . .
C34 C33 C36 111.4(7) . .
C29 C33 C36 106.9(6) . .
C35 C33 C36 108.7(6) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C37 S7 C27 105.4(2) . .
C38 C37 C42 121.4(5) . .
C38 C37 S7 122.6(4) . .
C42 C37 S7 116.0(4) . .
C37 C38 C39 116.4(4) . .
C37 C38 S8 122.2(4) . .
C39 C38 S8 121.4(4) . .
C40 C39 C38 120.8(5) . .
C40 C39 S1 117.0(4) . .
C38 C39 S1 122.0(4) . .
C39 C40 C41 122.3(5) . .
C39 C40 H40 118.8 . .
C41 C40 H40 118.8 . .
C42 C41 C40 116.9(5) . .
C42 C41 C45 120.7(6) . .
C40 C41 C45 122.2(6) . .
C41 C42 C37 122.1(5) . .
C41 C42 H42 118.9 . .
C37 C42 H42 118.9 . .
C43 S8 C38 97.6(3) . .
C44 C43 S8 111.8(5) . .
C44 C43 H43A 109.3 . .
S8 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
S8 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
O7 C44 O8 126.1(6) . .
O7 C44 C43 119.7(7) . .
O8 C44 C43 114.2(7) . .
C46 C45 C48 114.6(8) . .
C46 C45 C41 109.7(6) . .
C48 C45 C41 111.6(6) . .
C46 C45 C47 107.6(9) . .
C48 C45 C47 104.1(8) . .
C41 C45 C47 108.8(7) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N2 C49 N1 122.8(5) . .
N2 C49 C53 116.6(5) . .
N1 C49 C53 120.6(5) . .
C49 N1 C50 122.2(5) . .
C49 N1 H1 118.9 . .
C50 N1 H1 118.9 . .
C51 C50 N1 110.6(5) . .
C51 C50 H50A 109.5 . .
N1 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
N1 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
C52 C51 C50 118.2(8) . .
C52 C51 H51A 107.8 . .
C50 C51 H51A 107.8 . .
C52 C51 H51B 107.8 . .
C50 C51 H51B 107.8 . .
H51A C51 H51B 107.1 . .
C51 C52 N2 111.4(6) . .
C51 C52 H52A 109.3 . .
N2 C52 H52A 109.3 . .
C51 C52 H52B 109.3 . .
N2 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C49 N2 C52 120.8(5) . .
C49 N2 H2 119.6 . .
C52 N2 H2 119.6 . .
C54 C53 C49 114.4(5) . .
C54 C53 H53A 108.7 . .
C49 C53 H53A 108.7 . .
C54 C53 H53B 108.7 . .
C49 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
C53 C54 C55 117.6(5) . .
C53 C54 H54A 107.9 . .
C55 C54 H54A 107.9 . .
C53 C54 H54B 107.9 . .
C55 C54 H54B 107.9 . .
H54A C54 H54B 107.2 . .
N4 C55 N3 122.6(6) . .
N4 C55 C54 120.7(6) . .
N3 C55 C54 116.7(6) . .
C55 N3 C56 122.8(6) . .
C55 N3 H3 118.6 . .
C56 N3 H3 118.6 . .
N3 C56 C57 110.5(5) . .
N3 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
N3 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
C56 C57 C58 113.5(7) . .
C56 C57 H57A 108.9 . .
C58 C57 H57A 108.9 . .
C56 C57 H57B 108.9 . .
C58 C57 H57B 108.9 . .
H57A C57 H57B 107.7 . .
N4 C58 C57 109.8(7) . .
N4 C58 H58A 109.7 . .
C57 C58 H58A 109.7 . .
N4 C58 H58B 109.7 . .
C57 C58 H58B 109.7 . .
H58A C58 H58B 108.2 . .
C55 N4 C58 122.0(6) . .
C55 N4 H4A 119.0 . .
C58 N4 H4A 119.0 . .
N6 C59 N5 121.5(5) . .
N6 C59 C63 118.8(5) . .
N5 C59 C63 119.7(5) . .
C59 N5 C60 123.1(5) . .
C59 N5 H5 118.5 . .
C60 N5 H5 118.5 . .
N5 C60 C61 108.7(5) . .
N5 C60 H60A 109.9 . .
C61 C60 H60A 109.9 . .
N5 C60 H60B 109.9 . .
C61 C60 H60B 109.9 . .
H60A C60 H60B 108.3 . .
C60 C61 C62 109.5(7) . .
C60 C61 H61A 109.8 . .
C62 C61 H61A 109.8 . .
C60 C61 H61B 109.8 . .
C62 C61 H61B 109.8 . .
H61A C61 H61B 108.2 . .
N6 C62 C61 108.2(5) . .
N6 C62 H62A 110.1 . .
C61 C62 H62A 110.1 . .
N6 C62 H62B 110.1 . .
C61 C62 H62B 110.1 . .
H62A C62 H62B 108.4 . .
C59 N6 C62 123.8(5) . .
C59 N6 H6A 118.1 . .
C62 N6 H6A 118.1 . .
C59 C63 C63 113.5(4) . 2_656
C59 C63 H63A 108.9 . .
C63 C63 H63A 108.9 2_656 .
C59 C63 H63B 108.9 . .
C63 C63 H63B 108.9 2_656 .
H63A C63 H63B 107.7 . .
O9 C64 N7 127.4(10) . .
O9 C64 H64 116.3 . .
N7 C64 H64 116.3 . .
C64 N7 C66 119.3(9) . .
C64 N7 C65 117.5(8) . .
C66 N7 C65 123.2(10) . .
N7 C65 H65A 109.5 . .
N7 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N7 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N7 C66 H66A 109.5 . .
N7 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N7 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N8 C67 O10 119.4(15) . .
N8 C67 H67 120.3 . .
O10 C67 H67 120.3 . .
C67 N8 C68 127.2(11) . .
C67 N8 C69 118.2(11) . .
C68 N8 C69 114.5(8) . .
N8 C68 H68A 109.5 . .
N8 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N8 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N8 C69 H69A 109.5 . .
N8 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N8 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O11 C70 N9 101.9(16) . .
O11 C70 H70 129.1 . .
N9 C70 H70 129.1 . .
C71 N9 C70 123.2(14) . .
C71 N9 C72 100.5(15) . .
C70 N9 C72 134.4(13) . .
N9 C71 H71A 109.5 . .
N9 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N9 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N9 C72 H72A 109.5 . .
N9 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N9 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
H12E O12 H12D 140(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C39 1.782(6) .
S1 C1 1.784(5) .
C1 C6 1.393(7) .
C1 C2 1.421(7) .
C2 C3 1.392(7) .
C2 S2 1.773(5) .
C3 C4 1.400(7) .
C3 S3 1.778(5) .
C4 C5 1.406(7) .
C4 H4 0.9500 .
C5 C6 1.383(7) .
C5 C9 1.526(7) .
C6 H6 0.9500 .
S2 C7 1.797(6) .
C7 C8 1.532(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O2 1.188(8) .
C8 O1 1.242(9) .
C9 C11 1.503(8) .
C9 C12 1.513(8) .
C9 C10 1.557(9) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
S3 C13 1.772(5) .
C13 C18 1.392(7) .
C13 C14 1.405(6) .
C14 C15 1.401(6) .
C14 S4 1.773(4) .
C15 C16 1.384(6) .
C15 S5 1.770(5) .
C16 C17 1.386(7) .
C16 H16 0.9500 .
C17 C18 1.392(7) .
C17 C21 1.514(7) .
C18 H18 0.9500 .
S4 C19 1.797(5) .
C19 C20 1.530(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O4 1.227(6) .
C20 O3 1.277(6) .
C21 C24 1.477(13) .
C21 C22 1.499(13) .
C21 C23 1.516(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S5 C25 1.783(5) .
C25 C30 1.381(7) .
C25 C26 1.421(6) .
C26 C27 1.409(6) .
C26 S6 1.760(5) .
C27 C28 1.384(7) .
C27 S7 1.777(5) .
C28 C29 1.397(7) .
C28 H28 0.9500 .
C29 C30 1.385(7) .
C29 C33 1.524(7) .
C30 H30 0.9500 .
S6 C31 1.794(7) .
C31 C32 1.466(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O5 1.187(9) .
C32 O6 1.291(8) .
O6 H6D 0.8400 .
C33 C34 1.507(9) .
C33 C35 1.526(10) .
C33 C36 1.577(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
S7 C37 1.776(6) .
C37 C38 1.387(7) .
C37 C42 1.400(7) .
C38 C39 1.426(7) .
C38 S8 1.761(5) .
C39 C40 1.381(7) .
C40 C41 1.389(8) .
C40 H40 0.9500 .
C41 C42 1.378(8) .
C41 C45 1.538(8) .
C42 H42 0.9500 .
S8 C43 1.759(7) .
C43 C44 1.523(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O7 1.201(9) .
C44 O8 1.237(9) .
C45 C46 1.483(10) .
C45 C48 1.508(12) .
C45 C47 1.556(13) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 N2 1.294(8) .
C49 N1 1.310(7) .
C49 C53 1.497(8) .
N1 C50 1.469(7) .
N1 H1 0.8800 .
C50 C51 1.425(10) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.415(11) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N2 1.469(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
N2 H2 0.8800 .
C53 C54 1.450(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.520(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 N4 1.283(8) .
C55 N3 1.304(7) .
N3 C56 1.440(7) .
N3 H3 0.8800 .
C56 C57 1.469(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.471(11) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 N4 1.460(10) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
N4 H4A 0.8800 .
C59 N6 1.307(7) .
C59 N5 1.316(7) .
C59 C63 1.484(8) .
N5 C60 1.480(8) .
N5 H5 0.8800 .
C60 C61 1.512(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.557(9) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 N6 1.457(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
N6 H6A 0.8800 .
C63 C63 1.542(11) 2_656
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 O9 1.228(10) .
C64 N7 1.348(13) .
C64 H64 0.9500 .
N7 C66 1.383(11) .
N7 C65 1.440(12) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 N8 1.260(15) .
C67 O10 1.29(2) .
C67 H67 0.9500 .
N8 C68 1.440(13) .
N8 C69 1.462(11) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 O11 1.270(19) .
C70 N9 1.49(3) .
C70 H70 0.9500 .
N9 C71 1.476(15) .
N9 C72 1.561(15) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O12 H12E 0.82(2) .
O12 H12D 0.82(2) .
