# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4pym
_database_code_depnum_ccdc_archive 'CCDC 1452859'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
A-2-4 HOOC-CVT, 2-H2N-4-Cl-5-Br-6-H3C-pyrimidine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C60 H72 O16)2 (C5 H5 N3 Br Cl)3 (H2 O)4 (C2 H3 N)8
;
_chemical_formula_sum            'C151 H191 Br3 Cl3 N17 O36'
_chemical_formula_weight         3166.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   14.7508(9)
_cell_length_b                   16.1947(10)
_cell_length_c                   17.6138(11)
_cell_angle_alpha                75.197(2)
_cell_angle_beta                 79.775(3)
_cell_angle_gamma                80.709(3)
_cell_volume                     3973.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.05

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   0.629
_exptl_transmission_factor_max   0.871
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37595
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             20653
_reflns_number_gt                14229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20653
_refine_ls_number_parameters     1029
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.20528(16) 1.06778(15) 0.12607(16) 0.0327(5) Uani 1 1 d . . . . .
H1A H 0.220(3) 1.119(3) 0.118(2) 0.039 Uiso 1 1 d . U . . .
H1B H 0.187(3) 1.068(3) 0.086(3) 0.039 Uiso 1 1 d . U . . .
O2W O 0.7921(2) 0.76250(19) -0.29770(15) 0.0411(6) Uani 1 1 d . . . . .
H2A H 0.762(3) 0.726(3) -0.305(3) 0.049 Uiso 1 1 d . U . . .
H2B H 0.762(3) 0.820(3) -0.317(3) 0.049 Uiso 1 1 d . U . . .
Br1 Br 1.06789(17) -0.22909(15) 0.1407(2) 0.0331(3) Uani 0.809(4) 1 d D . P A 1
Cl1 Cl 0.95762(10) -0.21105(6) -0.00913(9) 0.0245(3) Uani 0.809(4) 1 d D . P A
1
N31A N 0.9093(9) 0.0084(5) 0.1067(8) 0.0221(5) Uani 0.809(4) 1 d D . P A 1
C32A C 0.8634(6) 0.0028(4) 0.0484(5) 0.0229(7) Uani 0.809(4) 1 d D . P A 1
N32A N 0.8026(4) 0.0710(4) 0.0222(4) 0.0283(15) Uani 0.809(4) 1 d D . P A 1
H32A H 0.7727 0.0712 -0.0169 0.034 Uiso 0.809(4) 1 calc R U P A 1
H32B H 0.7926 0.1153 0.0441 0.034 Uiso 0.809(4) 1 calc R U P A 1
N33A N 0.8766(6) -0.0640(4) 0.0132(4) 0.0211(13) Uani 0.809(4) 1 d D . P A 1
C34A C 0.9389(8) -0.1281(5) 0.0390(6) 0.0215(8) Uani 0.809(4) 1 d D . P A 1
C35A C 0.9895(4) -0.1299(3) 0.0995(4) 0.0215(9) Uani 0.809(4) 1 d D . P A 1
C36A C 0.9739(4) -0.0584(4) 0.1315(4) 0.0215(10) Uani 0.809(4) 1 d D . P A 1
C37A C 1.0190(14) -0.0513(11) 0.1995(11) 0.0356(11) Uani 0.809(4) 1 d D . P A 1
H37A H 0.9908 0.0010 0.2171 0.043 Uiso 0.809(4) 1 calc R U P A 1
H37B H 1.0856 -0.0485 0.1820 0.043 Uiso 0.809(4) 1 calc R U P A 1
H37C H 1.0100 -0.1017 0.2435 0.043 Uiso 0.809(4) 1 calc R U P A 1
Br2 Br 1.0771(8) -0.2203(7) 0.1367(9) 0.0331(3) Uani 0.191(4) 1 d D . P A 2
Cl2 Cl 1.0275(14) -0.0514(11) 0.2052(11) 0.0356(11) Uani 0.191(4) 1 d D . P A 2
N31B N 0.886(3) -0.0568(18) 0.0057(18) 0.0211(13) Uani 0.191(4) 1 d D . P A 2
C32B C 0.867(2) 0.0065(16) 0.046(2) 0.0229(7) Uani 0.191(4) 1 d D . P A 2
N32B N 0.789(2) 0.061(2) 0.033(2) 0.0283(15) Uani 0.191(4) 1 d D . P A 2
H32C H 0.7682 0.0976 0.0631 0.034 Uiso 0.191(4) 1 calc R U P A 2
H32D H 0.7598 0.0604 -0.0063 0.034 Uiso 0.191(4) 1 calc R U P A 2
N33B N 0.910(4) 0.0100(19) 0.107(3) 0.0221(5) Uani 0.191(4) 1 d D . P A 2
C34B C 0.962(2) -0.0608(13) 0.1362(17) 0.0215(10) Uani 0.191(4) 1 d D . P A 2
C35B C 0.981(2) -0.1334(13) 0.1041(16) 0.0215(9) Uani 0.191(4) 1 d D . P A 2
C36B C 0.943(4) -0.128(2) 0.036(2) 0.0215(8) Uani 0.191(4) 1 d D . P A 2
C37B C 0.966(2) -0.1945(15) -0.0126(16) 0.0245(3) Uani 0.191(4) 1 d D . P A 2
H37D H 0.9225 -0.1826 -0.0516 0.029 Uiso 0.191(4) 1 calc R U P A 2
H37E H 0.9599 -0.2517 0.0223 0.029 Uiso 0.191(4) 1 calc R U P A 2
H37F H 1.0294 -0.1925 -0.0404 0.029 Uiso 0.191(4) 1 calc R U P A 2
Br3 Br 0.4034(7) 0.6122(5) -0.0218(9) 0.0337(10) Uani 0.283(7) 1 d D . P B -1
Cl3 Cl 0.4003(4) 0.4792(3) -0.1336(4) 0.0251(12) Uani 0.283(7) 1 d D . P B -1
N41A N 0.602(2) 0.4048(13) 0.0386(18) 0.036(2) Uiso 0.283(7) 1 d D . P B -1
C42A C 0.5902(12) 0.3562(8) -0.0104(11) 0.0262(16) Uiso 0.283(7) 1 d D . P B -1
N42A N 0.6419(7) 0.2792(5) -0.0034(6) 0.0275(16) Uiso 0.283(7) 1 d D . P B -1
H42A H 0.6347 0.2441 -0.0321 0.033 Uiso 0.283(7) 1 calc R U P B -1
H42B H 0.6830 0.2638 0.0298 0.033 Uiso 0.283(7) 1 calc R U P B -1
N43A N 0.5279(10) 0.3774(7) -0.0620(9) 0.0259(14) Uiso 0.283(7) 1 d D . P B -1
C44A C 0.4782(17) 0.4531(11) -0.0660(15) 0.0259(13) Uiso 0.283(7) 1 d D . P B
-1
C45A C 0.4841(12) 0.5086(8) -0.0184(11) 0.0197(14) Uiso 0.283(7) 1 d D . P B -1
C46A C 0.5475(15) 0.4812(10) 0.0348(13) 0.0264(13) Uiso 0.283(7) 1 d D . P B -1
C47A C 0.563(2) 0.5321(14) 0.0910(16) 0.022(5) Uiso 0.283(7) 1 d D . P B -1
H47A H 0.6071 0.4980 0.1257 0.026 Uiso 0.283(7) 1 calc R U P B -1
H47B H 0.5037 0.5461 0.1233 0.026 Uiso 0.283(7) 1 calc R U P B -1
H47C H 0.5874 0.5855 0.0606 0.026 Uiso 0.283(7) 1 calc R U P B -1
Br4 Br 0.4179(8) 0.6157(7) -0.0194(12) 0.0337(10) Uani 0.217(7) 1 d D . P B -2
Cl4 Cl 0.5686(8) 0.5362(6) 0.1011(7) 0.040(3) Uani 0.217(7) 1 d D . P B -2
N41B N 0.5370(13) 0.3805(10) -0.0641(12) 0.0259(14) Uiso 0.217(7) 1 d D . P B
-2
C42B C 0.5986(15) 0.3575(11) -0.0115(14) 0.0262(16) Uiso 0.217(7) 1 d D . P B
-2
N42B N 0.6607(8) 0.2885(7) -0.0181(9) 0.0275(16) Uiso 0.217(7) 1 d D . P B -2
H42C H 0.7067 0.2747 0.0103 0.033 Uiso 0.217(7) 1 calc R U P B -2
H42D H 0.6555 0.2570 -0.0507 0.033 Uiso 0.217(7) 1 calc R U P B -2
N43B N 0.609(2) 0.4040(16) 0.039(2) 0.036(2) Uiso 0.217(7) 1 d D . P B -2
C44B C 0.5529(19) 0.4758(13) 0.0376(16) 0.0264(13) Uiso 0.217(7) 1 d D . P B -2
C45B C 0.4843(15) 0.5046(11) -0.0119(14) 0.0197(14) Uiso 0.217(7) 1 d D . P B
-2
C46B C 0.481(2) 0.4556(14) -0.0649(18) 0.0259(13) Uiso 0.217(7) 1 d D . P B -2
C47B C 0.408(3) 0.474(2) -0.120(3) 0.034(13) Uiso 0.217(7) 1 d D . P B -2
H47D H 0.4079 0.4233 -0.1401 0.041 Uiso 0.217(7) 1 calc R U P B -2
H47E H 0.4230 0.5228 -0.1641 0.041 Uiso 0.217(7) 1 calc R U P B -2
H47F H 0.3472 0.4883 -0.0905 0.041 Uiso 0.217(7) 1 calc R U P B -2
N51 N 0.2119(2) 0.3951(2) 0.63934(19) 0.0483(5) Uani 1 1 d D . . . .
C51 C 0.2218(3) 0.3994(3) 0.5740(2) 0.0483(5) Uani 1 1 d D . . . .
C52 C 0.2387(3) 0.4100(3) 0.4886(2) 0.0483(5) Uani 1 1 d D . . . .
H52A H 0.3054 0.3982 0.4713 0.072 Uiso 1 1 calc R U . . .
H52B H 0.2164 0.4692 0.4629 0.072 Uiso 1 1 calc R U . . .
H52C H 0.2056 0.3699 0.4739 0.072 Uiso 1 1 calc R U . . .
N61 N 0.7365(3) 0.9406(2) -0.3565(3) 0.0651(11) Uani 1 1 d D . . . .
C61 C 0.7413(3) 1.0121(2) -0.3729(3) 0.0496(10) Uani 1 1 d D . . . .
C62 C 0.7474(4) 1.1036(3) -0.3967(4) 0.0771(17) Uani 1 1 d D . . . .
H62A H 0.7702 1.1215 -0.3551 0.116 Uiso 1 1 calc R U . . .
H62B H 0.6858 1.1347 -0.4047 0.116 Uiso 1 1 calc R U . . .
H62C H 0.7902 1.1165 -0.4463 0.116 Uiso 1 1 calc R U . . .
N71 N 1.0404(5) 0.9882(5) 0.3785(6) 0.141(3) Uani 1 1 d D . . . .
C71 C 1.0253(4) 1.0590(5) 0.3554(5) 0.098(2) Uani 1 1 d D . . . .
C72 C 1.0032(6) 1.1508(5) 0.3240(6) 0.143(4) Uani 1 1 d D . . . .
H72A H 0.9430 1.1619 0.3047 0.214 Uiso 1 1 calc R U . . .
H72B H 1.0513 1.1712 0.2802 0.214 Uiso 1 1 calc R U . . .
H72C H 1.0002 1.1812 0.3660 0.214 Uiso 1 1 calc R U . . .
N81A N 0.4119(3) 0.1740(3) 0.2034(3) 0.0477(12) Uiso 0.779(7) 1 d D . P C 1
C81A C 0.4463(3) 0.1061(3) 0.2206(3) 0.0398(12) Uiso 0.779(7) 1 d D . P C 1
C82A C 0.4939(4) 0.0209(4) 0.2408(4) 0.0525(14) Uiso 0.779(7) 1 d D . P C 1
H82A H 0.5433 0.0207 0.2714 0.079 Uiso 0.779(7) 1 calc R U P C 1
H82B H 0.5210 0.0020 0.1922 0.079 Uiso 0.779(7) 1 calc R U P C 1
H82C H 0.4499 -0.0183 0.2726 0.079 Uiso 0.779(7) 1 calc R U P C 1
N81B N 0.569(2) 0.101(2) 0.1508(18) 0.137(12) Uiso 0.221(7) 1 d D . P C 2
C81B C 0.527(2) 0.058(2) 0.1999(16) 0.106(11) Uiso 0.221(7) 1 d D . P C 2
C82B C 0.4778(15) 0.0078(14) 0.2710(14) 0.0525(14) Uiso 0.221(7) 1 d D . P C 2
H82D H 0.5150 -0.0043 0.3144 0.079 Uiso 0.221(7) 1 calc R U P C 2
H82E H 0.4676 -0.0465 0.2610 0.079 Uiso 0.221(7) 1 calc R U P C 2
H82F H 0.4179 0.0401 0.2858 0.079 Uiso 0.221(7) 1 calc R U P C 2
C11_1 C 0.43887(18) 0.43030(18) 0.31502(17) 0.0199(5) Uani 1 1 d . . . . .
C12_1 C 0.52347(18) 0.37985(17) 0.32806(16) 0.0184(5) Uani 1 1 d . . . . .
O12_1 O 0.53496(13) 0.29640(12) 0.32122(12) 0.0219(4) Uani 1 1 d . . . . .
C13_1 C 0.59298(18) 0.41238(17) 0.35268(16) 0.0179(5) Uani 1 1 d . . . . .
C14_1 C 0.57438(17) 0.49585(17) 0.36381(16) 0.0166(5) Uani 1 1 d . . . . .
H14_1 H 0.6211 0.5187 0.3802 0.020 Uiso 1 1 calc R U . . .
C15_1 C 0.48986(18) 0.54785(16) 0.35196(16) 0.0163(5) Uani 1 1 d . . . . .
C16_1 C 0.42220(17) 0.51298(17) 0.32703(16) 0.0178(5) Uani 1 1 d . . . . .
O16_1 O 0.33588(12) 0.55939(12) 0.31760(12) 0.0208(4) Uani 1 1 d . . . . .
C17_1 C 0.36828(19) 0.39300(19) 0.28605(18) 0.0230(6) Uani 1 1 d . . . . .
O17_1 O 0.37244(18) 0.41634(17) 0.20897(15) 0.0371(6) Uani 1 1 d . . . . .
H17_1 H 0.333(3) 0.392(3) 0.201(3) 0.044 Uiso 1 1 d . U . . .
O18_1 O 0.31430(16) 0.34750(15) 0.33036(15) 0.0343(5) Uani 1 1 d . . . . .
C21_1 C 0.68316(17) 0.35423(16) 0.36617(16) 0.0174(5) Uani 1 1 d . . . . .
H21_1 H 0.6668 0.2942 0.3869 0.021 Uiso 1 1 calc R U . . .
C22_1 C 0.73357(19) 0.37289(18) 0.42843(16) 0.0197(5) Uani 1 1 d . . . . .
H22A_1 H 0.7532 0.4312 0.4091 0.024 Uiso 1 1 calc R U . . .
H22B_1 H 0.6901 0.3718 0.4784 0.024 Uiso 1 1 calc R U . . .
C23_1 C 0.8185(2) 0.3071(2) 0.44499(19) 0.0268(6) Uani 1 1 d . . . . .
H23A_1 H 0.8665 0.3158 0.3976 0.032 Uiso 1 1 calc R U . . .
H23B_1 H 0.8007 0.2486 0.4539 0.032 Uiso 1 1 calc R U . . .
C24_1 C 0.8603(2) 0.3126(2) 0.51695(19) 0.0305(7) Uani 1 1 d . . . . .
H24A_1 H 0.8719 0.3727 0.5109 0.037 Uiso 1 1 calc R U . . .
H24B_1 H 0.8150 0.2973 0.5654 0.037 Uiso 1 1 calc R U . . .
C25_1 C 0.9511(3) 0.2530(2) 0.5268(2) 0.0385(8) Uani 1 1 d . . . . .
H25A_1 H 0.9394 0.1931 0.5325 0.046 Uiso 1 1 calc R U . . .
H25B_1 H 0.9963 0.2685 0.4783 0.046 Uiso 1 1 calc R U . . .
C26_1 C 0.9932(3) 0.2575(3) 0.5981(3) 0.0627(13) Uani 1 1 d . . . . .
H26A_1 H 1.0509 0.2180 0.6015 0.094 Uiso 1 1 calc R U . . .
H26B_1 H 0.9493 0.2410 0.6465 0.094 Uiso 1 1 calc R U . . .
H26C_1 H 1.0064 0.3164 0.5922 0.094 Uiso 1 1 calc R U . . .
C27_1 C 0.5727(2) 0.28259(19) 0.24346(19) 0.0258(6) Uani 1 1 d . . . . .
H27A_1 H 0.6031 0.3328 0.2109 0.031 Uiso 1 1 calc R U . . .
H27B_1 H 0.5226 0.2747 0.2163 0.031 Uiso 1 1 calc R U . . .
C28_1 C 0.6425(2) 0.20308(19) 0.2543(2) 0.0272(6) Uani 1 1 d . . . . .
H28A_1 H 0.6113 0.1540 0.2884 0.033 Uiso 1 1 calc R U . . .
H28B_1 H 0.6656 0.1895 0.2020 0.033 Uiso 1 1 calc R U . . .
C11_2 C 0.82150(19) 0.28784(17) 0.18067(17) 0.0205(5) Uani 1 1 d . . . . .
C12_2 C 0.86515(18) 0.36052(17) 0.14291(16) 0.0192(5) Uani 1 1 d . . . . .
O12_2 O 0.92638(13) 0.36011(12) 0.07344(12) 0.0213(4) Uani 1 1 d . . . . .
C13_2 C 0.85310(17) 0.43158(16) 0.17694(16) 0.0176(5) Uani 1 1 d . . . . .
C14_2 C 0.79322(17) 0.42794(17) 0.24827(16) 0.0175(5) Uani 1 1 d . . . . .
H14_2 H 0.7830 0.4762 0.2714 0.021 Uiso 1 1 calc R U . . .
C15_2 C 0.74752(18) 0.35580(17) 0.28717(16) 0.0187(5) Uani 1 1 d . . . . .
C16_2 C 0.76267(18) 0.28574(16) 0.25276(17) 0.0195(5) Uani 1 1 d . . . . .
O16_2 O 0.72017(14) 0.21266(12) 0.28941(13) 0.0246(4) Uani 1 1 d . . . . .
C17_2 C 0.83418(19) 0.21252(17) 0.14336(18) 0.0218(6) Uani 1 1 d . . . . .
O17_2 O 0.88723(15) 0.14526(14) 0.17765(14) 0.0283(5) Uani 1 1 d . . . . .
H17_2 H 0.892(3) 0.097(2) 0.156(2) 0.034 Uiso 1 1 d . U . . .
O18_2 O 0.79739(16) 0.21479(13) 0.08635(14) 0.0304(5) Uani 1 1 d . . . . .
C21_2 C 0.90534(17) 0.50977(16) 0.13852(16) 0.0157(5) Uani 1 1 d . . . . .
H21_2 H 0.9515 0.4938 0.0941 0.019 Uiso 1 1 calc R U . . .
C22_2 C 0.96064(17) 0.52961(17) 0.19547(16) 0.0170(5) Uani 1 1 d . . . . .
H22A_2 H 0.9181 0.5391 0.2435 0.020 Uiso 1 1 calc R U . . .
H22B_2 H 0.9885 0.5834 0.1699 0.020 Uiso 1 1 calc R U . . .
C23_2 C 1.03765(19) 0.45700(19) 0.21991(18) 0.0244(6) Uani 1 1 d . . . . .
H23A_2 H 1.0677 0.4349 0.1729 0.029 Uiso 1 1 calc R U . . .
H23B_2 H 1.0098 0.4092 0.2595 0.029 Uiso 1 1 calc R U . . .
C24_2 C 1.1114(2) 0.4860(2) 0.2551(2) 0.0347(8) Uani 1 1 d . . . . .
H24A_2 H 1.1570 0.4356 0.2724 0.042 Uiso 1 1 calc R U . . .
H24B_2 H 1.1449 0.5281 0.2129 0.042 Uiso 1 1 calc R U . . .
C25_2 C 1.0737(3) 0.5267(2) 0.3252(2) 0.0393(8) Uani 1 1 d . . . . .
H25A_2 H 1.1263 0.5408 0.3456 0.047 Uiso 1 1 calc R U . . .
H25B_2 H 1.0343 0.5813 0.3066 0.047 Uiso 1 1 calc R U . . .
C26_2 C 1.0178(3) 0.4700(3) 0.3917(3) 0.0596(12) Uani 1 1 d . . . . .
H26A_2 H 0.9952 0.4998 0.4347 0.089 Uiso 1 1 calc R U . . .
H26B_2 H 1.0568 0.4165 0.4117 0.089 Uiso 1 1 calc R U . . .
H26C_2 H 0.9649 0.4567 0.3724 0.089 Uiso 1 1 calc R U . . .
C27_2 C 0.8860(2) 0.38429(19) 0.00039(17) 0.0246(6) Uani 1 1 d . . . . .
H27A_2 H 0.8519 0.3372 -0.0017 0.030 Uiso 1 1 calc R U . . .
H27B_2 H 0.9370 0.3897 -0.0448 0.030 Uiso 1 1 calc R U . . .
C28_2 C 0.8210(2) 0.46668(17) -0.01019(18) 0.0233(6) Uani 1 1 d . . . . .
H28A_2 H 0.7901 0.4739 -0.0573 0.028 Uiso 1 1 calc R U . . .
H28B_2 H 0.7726 0.4644 0.0368 0.028 Uiso 1 1 calc R U . . .
C11_3 C 0.77415(18) 0.67108(17) -0.01565(16) 0.0186(5) Uani 1 1 d . . . . .
C12_3 C 0.73266(18) 0.73259(16) 0.02616(16) 0.0183(5) Uani 1 1 d . . . . .
O12_3 O 0.68169(13) 0.80630(12) -0.01259(12) 0.0208(4) Uani 1 1 d . . . . .
C13_3 C 0.74350(17) 0.72398(16) 0.10522(16) 0.0159(5) Uani 1 1 d . . . . .
C14_3 C 0.79766(17) 0.65056(16) 0.14110(16) 0.0162(5) Uani 1 1 d . . . . .
H14_3 H 0.8053 0.6433 0.1950 0.019 Uiso 1 1 calc R U . . .
C15_3 C 0.84139(17) 0.58701(17) 0.10128(16) 0.0175(5) Uani 1 1 d . . . . .
C16_3 C 0.82737(17) 0.59812(16) 0.02267(16) 0.0170(5) Uani 1 1 d . . . . .
O16_3 O 0.87170(13) 0.53875(12) -0.02013(11) 0.0194(4) Uani 1 1 d . . . . .
C17_3 C 0.76314(19) 0.68155(18) -0.10076(18) 0.0224(6) Uani 1 1 d . . . . .
O17_3 O 0.79785(19) 0.74779(16) -0.14927(15) 0.0370(6) Uani 1 1 d . . . . .
H17_3 H 0.793(3) 0.744(3) -0.192(3) 0.044 Uiso 1 1 d . U . . .
O18_3 O 0.72647(17) 0.62997(14) -0.12066(14) 0.0333(5) Uani 1 1 d . . . . .
C21_3 C 0.69769(17) 0.79428(16) 0.14752(16) 0.0168(5) Uani 1 1 d . . . . .
H21_3 H 0.6964 0.8499 0.1065 0.020 Uiso 1 1 calc R U . . .
C22_3 C 0.75302(18) 0.80335(17) 0.21080(17) 0.0185(5) Uani 1 1 d . . . . .
H22A_3 H 0.7519 0.7507 0.2543 0.022 Uiso 1 1 calc R U . . .
H22B_3 H 0.8185 0.8081 0.1867 0.022 Uiso 1 1 calc R U . . .
C23_3 C 0.71496(19) 0.88158(18) 0.24547(18) 0.0230(6) Uani 1 1 d . . . . .
H23A_3 H 0.7172 0.9343 0.2021 0.028 Uiso 1 1 calc R U . . .
H23B_3 H 0.6491 0.8774 0.2686 0.028 Uiso 1 1 calc R U . . .
C24_3 C 0.7682(2) 0.8898(2) 0.3089(2) 0.0285(6) Uani 1 1 d . . . . .
H24A_3 H 0.8347 0.8905 0.2868 0.034 Uiso 1 1 calc R U . . .
H24B_3 H 0.7628 0.8387 0.3538 0.034 Uiso 1 1 calc R U . . .
C25_3 C 0.7335(3) 0.9705(3) 0.3396(3) 0.0458(10) Uani 1 1 d . . . . .
H25A_3 H 0.6671 0.9696 0.3621 0.055 Uiso 1 1 calc R U . . .
H25B_3 H 0.7385 1.0215 0.2947 0.055 Uiso 1 1 calc R U . . .
C26_3 C 0.7877(4) 0.9792(4) 0.4031(3) 0.0735(16) Uani 1 1 d . . . . .
H26A_3 H 0.7626 1.0322 0.4207 0.110 Uiso 1 1 calc R U . . .
H26B_3 H 0.8533 0.9814 0.3809 0.110 Uiso 1 1 calc R U . . .
H26C_3 H 0.7818 0.9296 0.4485 0.110 Uiso 1 1 calc R U . . .
C27_3 C 0.5842(2) 0.80069(18) -0.00578(18) 0.0235(6) Uani 1 1 d . . . . .
H27A_3 H 0.5662 0.7527 0.0392 0.028 Uiso 1 1 calc R U . . .
H27B_3 H 0.5704 0.7893 -0.0549 0.028 Uiso 1 1 calc R U . . .
C28_3 C 0.5297(2) 0.88447(19) 0.00763(18) 0.0253(6) Uani 1 1 d . . . . .
H28A_3 H 0.5511 0.9322 -0.0361 0.030 Uiso 1 1 calc R U . . .
H28B_3 H 0.4633 0.8829 0.0059 0.030 Uiso 1 1 calc R U . . .
C11_4 C 0.43186(18) 0.82388(17) 0.18292(17) 0.0195(5) Uani 1 1 d . . . . .
C12_4 C 0.41358(18) 0.75851(16) 0.25017(17) 0.0188(5) Uani 1 1 d . . . . .
O12_4 O 0.32231(12) 0.74928(12) 0.28422(12) 0.0200(4) Uani 1 1 d . . . . .
C13_4 C 0.48633(17) 0.70444(16) 0.28555(16) 0.0161(5) Uani 1 1 d . . . . .
C14_4 C 0.57673(17) 0.71711(16) 0.24917(16) 0.0160(5) Uani 1 1 d . . . . .
H14_4 H 0.6267 0.6798 0.2716 0.019 Uiso 1 1 calc R U . . .
C15_4 C 0.59716(18) 0.78147(16) 0.18181(16) 0.0174(5) Uani 1 1 d . . . . .
C16_4 C 0.52258(18) 0.83512(16) 0.14835(16) 0.0174(5) Uani 1 1 d . . . . .
O16_4 O 0.53878(14) 0.90173(12) 0.08247(12) 0.0218(4) Uani 1 1 d . . . . .
C17_4 C 0.35243(19) 0.88602(18) 0.15004(18) 0.0235(6) Uani 1 1 d . . . . .
O17_4 O 0.33262(17) 0.95302(15) 0.18067(16) 0.0373(6) Uani 1 1 d . . . . .
H17_4 H 0.289(3) 0.991(3) 0.158(2) 0.045 Uiso 1 1 d . U . . .
O18_4 O 0.31213(16) 0.87282(15) 0.10025(15) 0.0375(6) Uani 1 1 d . . . . .
C21_4 C 0.46793(17) 0.63875(16) 0.36417(16) 0.0162(5) Uani 1 1 d . . . . .
H21_4 H 0.4000 0.6479 0.3838 0.019 Uiso 1 1 calc R U . . .
C22_4 C 0.51999(18) 0.65638(17) 0.42607(16) 0.0190(5) Uani 1 1 d . . . . .
H22A_4 H 0.5125 0.6106 0.4754 0.023 Uiso 1 1 calc R U . . .
H22B_4 H 0.5870 0.6550 0.4054 0.023 Uiso 1 1 calc R U . . .
C23_4 C 0.4829(2) 0.74389(18) 0.44471(18) 0.0227(6) Uani 1 1 d . . . . .
H23A_4 H 0.4758 0.7871 0.3943 0.027 Uiso 1 1 calc R U . . .
H23B_4 H 0.4207 0.7403 0.4766 0.027 Uiso 1 1 calc R U . . .
C24_4 C 0.5450(2) 0.7746(2) 0.48961(19) 0.0273(6) Uani 1 1 d . . . . .
H24A_4 H 0.6046 0.7858 0.4552 0.033 Uiso 1 1 calc R U . . .
H24B_4 H 0.5585 0.7288 0.5369 0.033 Uiso 1 1 calc R U . . .
C25_4 C 0.4992(3) 0.8570(2) 0.5158(2) 0.0438(9) Uani 1 1 d . . . . .
H25A_4 H 0.4864 0.9029 0.4684 0.053 Uiso 1 1 calc R U . . .
H25B_4 H 0.4391 0.8459 0.5495 0.053 Uiso 1 1 calc R U . . .
C26_4 C 0.5595(4) 0.8877(3) 0.5616(3) 0.0620(13) Uani 1 1 d . . . . .
H26A_4 H 0.5280 0.9404 0.5767 0.093 Uiso 1 1 calc R U . . .
H26B_4 H 0.6188 0.8994 0.5283 0.093 Uiso 1 1 calc R U . . .
H26C_4 H 0.5709 0.8431 0.6095 0.093 Uiso 1 1 calc R U . . .
C27_4 C 0.27600(19) 0.70016(18) 0.24754(19) 0.0250(6) Uani 1 1 d . . . . .
H27A_4 H 0.2655 0.7347 0.1940 0.030 Uiso 1 1 calc R U . . .
H27B_4 H 0.2144 0.6909 0.2792 0.030 Uiso 1 1 calc R U . . .
C28_4 C 0.3280(2) 0.61443(19) 0.23994(18) 0.0244(6) Uani 1 1 d . . . . .
H28A_4 H 0.2949 0.5873 0.2103 0.029 Uiso 1 1 calc R U . . .
H28B_4 H 0.3907 0.6223 0.2100 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H1A 0.86(4) . ?
O1W H1B 0.79(5) . ?
O2W H2A 0.83(5) . ?
O2W H2B 0.96(4) . ?
Br1 C35A 1.884(3) . ?
Cl1 C34A 1.726(5) . ?
N31A C32A 1.354(6) . ?
N31A C36A 1.357(5) . ?
C32A N32A 1.343(4) . ?
C32A N33A 1.352(5) . ?
N32A H32A 0.8800 . ?
N32A H32B 0.8800 . ?
N33A C34A 1.315(5) . ?
C34A C35A 1.397(6) . ?
C35A C36A 1.383(6) . ?
C36A C37A 1.505(10) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
Br2 C35B 1.888(4) . ?
Cl2 C34B 1.729(6) . ?
N31B C32B 1.356(7) . ?
N31B C36B 1.357(6) . ?
C32B N32B 1.343(5) . ?
C32B N33B 1.352(7) . ?
N32B H32C 0.8800 . ?
N32B H32D 0.8800 . ?
N33B C34B 1.314(6) . ?
C34B C35B 1.401(7) . ?
C35B C36B 1.383(7) . ?
C36B C37B 1.506(11) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
Br3 C45A 1.888(4) . ?
Cl3 C44A 1.729(6) . ?
N41A C42A 1.356(7) . ?
N41A C46A 1.356(6) . ?
C42A N42A 1.342(5) . ?
C42A N43A 1.350(6) . ?
N42A H42A 0.8800 . ?
N42A H42B 0.8800 . ?
N43A C44A 1.316(6) . ?
C44A C45A 1.397(7) . ?
C45A C46A 1.384(7) . ?
C46A C47A 1.506(10) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
Br4 C45B 1.889(4) . ?
Cl4 C44B 1.728(6) . ?
N41B C42B 1.354(7) . ?
N41B C46B 1.357(6) . ?
C42B N42B 1.342(5) . ?
C42B N43B 1.353(7) . ?
N42B H42C 0.8800 . ?
N42B H42D 0.8800 . ?
N43B C44B 1.313(6) . ?
C44B C45B 1.399(7) . ?
C45B C46B 1.383(7) . ?
C46B C47B 1.507(11) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
N51 C51 1.120(4) . ?
C51 C52 1.450(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N61 C61 1.131(4) . ?
C61 C62 1.445(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N71 C71 1.114(6) . ?
C71 C72 1.452(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N81A C81A 1.124(5) . ?
C81A C82A 1.431(6) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
N81B C81B 1.123(8) . ?
C81B C82B 1.451(8) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C11_1 C16_1 1.385(4) . ?
C11_1 C12_1 1.398(4) . ?
C11_1 C17_1 1.503(4) . ?
C12_1 O12_1 1.368(3) . ?
C12_1 C13_1 1.402(4) . ?
O12_1 C27_1 1.443(4) . ?
C13_1 C14_1 1.392(4) . ?
C13_1 C21_1 1.519(3) . ?
C14_1 C15_1 1.404(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.404(4) . ?
C15_1 C21_4 1.517(4) . ?
C16_1 O16_1 1.384(3) . ?
O16_1 C28_4 1.442(3) . ?
C17_1 O18_1 1.209(4) . ?
C17_1 O17_1 1.306(4) . ?
O17_1 H17_1 0.81(4) . ?
C21_1 C15_2 1.536(4) . ?
C21_1 C22_1 1.542(4) . ?
C21_1 H21_1 1.0000 . ?
C22_1 C23_1 1.526(4) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.533(4) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1 1.528(4) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.517(5) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C28_1 1.506(4) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 O16_2 1.442(4) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C11_2 C12_2 1.391(4) . ?
C11_2 C16_2 1.401(4) . ?
C11_2 C17_2 1.499(4) . ?
C12_2 O12_2 1.387(3) . ?
C12_2 C13_2 1.401(4) . ?
O12_2 C27_2 1.450(4) . ?
C13_2 C14_2 1.395(4) . ?
C13_2 C21_2 1.532(4) . ?
C14_2 C15_2 1.404(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.388(4) . ?
C16_2 O16_2 1.384(3) . ?
C17_2 O18_2 1.213(4) . ?
C17_2 O17_2 1.312(3) . ?
O17_2 H17_2 0.94(4) . ?
C21_2 C15_3 1.518(3) . ?
C21_2 C22_2 1.521(4) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23_2 1.530(3) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.531(4) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.524(5) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.499(6) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 C28_2 1.502(4) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 O16_3 1.443(3) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C11_3 C12_3 1.388(4) . ?
C11_3 C16_3 1.396(3) . ?
C11_3 C17_3 1.500(4) . ?
C12_3 O12_3 1.390(3) . ?
C12_3 C13_3 1.399(4) . ?
O12_3 C27_3 1.437(3) . ?
C13_3 C14_3 1.393(3) . ?
C13_3 C21_3 1.521(4) . ?
C14_3 C15_3 1.401(4) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.398(4) . ?
C16_3 O16_3 1.383(3) . ?
C17_3 O18_3 1.215(4) . ?
C17_3 O17_3 1.303(4) . ?
O17_3 H17_3 0.79(5) . ?
C21_3 C15_4 1.525(4) . ?
C21_3 C22_3 1.541(4) . ?
C21_3 H21_3 1.0000 . ?
C22_3 C23_3 1.529(4) . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C23_3 C24_3 1.518(4) . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
C24_3 C25_3 1.521(5) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C25_3 C26_3 1.531(6) . ?
C25_3 H25A_3 0.9900 . ?
C25_3 H25B_3 0.9900 . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 C28_3 1.512(4) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 O16_4 1.448(4) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C11_4 C16_4 1.388(4) . ?
C11_4 C12_4 1.391(4) . ?
C11_4 C17_4 1.511(4) . ?
C12_4 O12_4 1.388(3) . ?
C12_4 C13_4 1.401(3) . ?
O12_4 C27_4 1.453(4) . ?
C13_4 C14_4 1.396(3) . ?
C13_4 C21_4 1.526(4) . ?
C14_4 C15_4 1.388(4) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.404(3) . ?
C16_4 O16_4 1.383(3) . ?
C17_4 O18_4 1.221(4) . ?
C17_4 O17_4 1.302(4) . ?
O17_4 H17_4 0.90(4) . ?
C21_4 C22_4 1.545(4) . ?
C21_4 H21_4 1.0000 . ?
C22_4 C23_4 1.529(4) . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C23_4 C24_4 1.522(4) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C24_4 C25_4 1.537(5) . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C25_4 C26_4 1.514(6) . ?
C25_4 H25A_4 0.9900 . ?
C25_4 H25B_4 0.9900 . ?
C26_4 H26A_4 0.9800 . ?
C26_4 H26B_4 0.9800 . ?
C26_4 H26C_4 0.9800 . ?
C27_4 C28_4 1.500(4) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A O1W H1B 103(4) . . ?
H2A O2W H2B 110(4) . . ?
C32A N31A C36A 117.4(3) . . ?
N32A C32A N33A 118.1(4) . . ?
N32A C32A N31A 116.6(4) . . ?
N33A C32A N31A 125.2(3) . . ?
C32A N32A H32A 120.0 . . ?
C32A N32A H32B 120.0 . . ?
H32A N32A H32B 120.0 . . ?
C34A N33A C32A 116.0(4) . . ?
N33A C34A C35A 123.7(4) . . ?
N33A C34A Cl1 115.3(3) . . ?
C35A C34A Cl1 121.0(3) . . ?
C36A C35A C34A 117.0(2) . . ?
C36A C35A Br1 121.8(3) . . ?
C34A C35A Br1 121.0(3) . . ?
N31A C36A C35A 120.6(4) . . ?
N31A C36A C37A 115.2(6) . . ?
C35A C36A C37A 124.0(6) . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C32B N31B C36B 117.2(6) . . ?
N32B C32B N33B 117.9(8) . . ?
N32B C32B N31B 116.4(8) . . ?
N33B C32B N31B 124.8(5) . . ?
C32B N32B H32C 120.0 . . ?
C32B N32B H32D 120.0 . . ?
H32C N32B H32D 120.0 . . ?
C34B N33B C32B 115.7(7) . . ?
N33B C34B C35B 123.7(7) . . ?
N33B C34B Cl2 115.1(7) . . ?
C35B C34B Cl2 119.7(6) . . ?
C36B C35B C34B 116.8(5) . . ?
C36B C35B Br2 121.7(7) . . ?
C34B C35B Br2 119.6(6) . . ?
N31B C36B C35B 120.7(6) . . ?
N31B C36B C37B 115.0(8) . . ?
C35B C36B C37B 124.2(8) . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C42A N41A C46A 117.2(6) . . ?
N42A C42A N43A 118.1(7) . . ?
N42A C42A N41A 116.4(6) . . ?
N43A C42A N41A 125.4(4) . . ?
C42A N42A H42A 120.0 . . ?
C42A N42A H42B 120.0 . . ?
H42A N42A H42B 120.0 . . ?
C44A N43A C42A 115.9(6) . . ?
N43A C44A C45A 123.9(5) . . ?
N43A C44A Cl3 114.8(5) . . ?
C45A C44A Cl3 121.2(5) . . ?
C46A C45A C44A 116.8(4) . . ?
C46A C45A Br3 121.7(5) . . ?
C44A C45A Br3 121.3(5) . . ?
N41A C46A C45A 120.8(5) . . ?
N41A C46A C47A 115.0(7) . . ?
C45A C46A C47A 124.1(7) . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C42B N41B C46B 117.3(6) . . ?
N42B C42B N43B 118.0(7) . . ?
N42B C42B N41B 116.2(7) . . ?
N43B C42B N41B 125.3(4) . . ?
C42B N42B H42C 120.0 . . ?
C42B N42B H42D 120.0 . . ?
H42C N42B H42D 120.0 . . ?
C44B N43B C42B 115.7(6) . . ?
N43B C44B C45B 124.1(6) . . ?
N43B C44B Cl4 115.6(6) . . ?
C45B C44B Cl4 120.3(5) . . ?
C46B C45B C44B 116.6(4) . . ?
C46B C45B Br4 121.9(6) . . ?
C44B C45B Br4 120.3(6) . . ?
N41B C46B C45B 120.7(6) . . ?
N41B C46B C47B 114.9(8) . . ?
C45B C46B C47B 124.0(8) . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N51 C51 C52 175.8(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N61 C61 C62 178.1(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N71 C71 C72 178.0(8) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N81A C81A C82A 177.6(6) . . ?
C81A C82A H82A 109.5 . . ?
C81A C82A H82B 109.5 . . ?
H82A C82A H82B 109.5 . . ?
C81A C82A H82C 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
N81B C81B C82B 172(4) . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C16_1 C11_1 C12_1 120.4(3) . . ?
C16_1 C11_1 C17_1 121.4(2) . . ?
C12_1 C11_1 C17_1 118.2(2) . . ?
O12_1 C12_1 C11_1 118.7(2) . . ?
O12_1 C12_1 C13_1 120.5(2) . . ?
C11_1 C12_1 C13_1 120.6(2) . . ?
C12_1 O12_1 C27_1 115.9(2) . . ?
C14_1 C13_1 C12_1 117.7(2) . . ?
C14_1 C13_1 C21_1 124.3(2) . . ?
C12_1 C13_1 C21_1 118.1(2) . . ?
C13_1 C14_1 C15_1 123.1(3) . . ?
C13_1 C14_1 H14_1 118.4 . . ?
C15_1 C14_1 H14_1 118.4 . . ?
C14_1 C15_1 C16_1 117.4(2) . . ?
C14_1 C15_1 C21_4 124.0(2) . . ?
C16_1 C15_1 C21_4 118.6(2) . . ?
O16_1 C16_1 C11_1 118.8(2) . . ?
O16_1 C16_1 C15_1 120.4(2) . . ?
C11_1 C16_1 C15_1 120.8(2) . . ?
C16_1 O16_1 C28_4 115.5(2) . . ?
O18_1 C17_1 O17_1 125.3(3) . . ?
O18_1 C17_1 C11_1 122.7(3) . . ?
O17_1 C17_1 C11_1 112.0(3) . . ?
C17_1 O17_1 H17_1 102(3) . . ?
C13_1 C21_1 C15_2 110.5(2) . . ?
C13_1 C21_1 C22_1 114.3(2) . . ?
C15_2 C21_1 C22_1 111.4(2) . . ?
C13_1 C21_1 H21_1 106.8 . . ?
C15_2 C21_1 H21_1 106.8 . . ?
C22_1 C21_1 H21_1 106.8 . . ?
C23_1 C22_1 C21_1 111.7(2) . . ?
C23_1 C22_1 H22A_1 109.3 . . ?
C21_1 C22_1 H22A_1 109.3 . . ?
C23_1 C22_1 H22B_1 109.3 . . ?
C21_1 C22_1 H22B_1 109.3 . . ?
H22A_1 C22_1 H22B_1 107.9 . . ?
C22_1 C23_1 C24_1 113.5(3) . . ?
C22_1 C23_1 H23A_1 108.9 . . ?
C24_1 C23_1 H23A_1 108.9 . . ?
C22_1 C23_1 H23B_1 108.9 . . ?
C24_1 C23_1 H23B_1 108.9 . . ?
H23A_1 C23_1 H23B_1 107.7 . . ?
C25_1 C24_1 C23_1 112.5(3) . . ?
C25_1 C24_1 H24A_1 109.1 . . ?
C23_1 C24_1 H24A_1 109.1 . . ?
C25_1 C24_1 H24B_1 109.1 . . ?
C23_1 C24_1 H24B_1 109.1 . . ?
H24A_1 C24_1 H24B_1 107.8 . . ?
C26_1 C25_1 C24_1 113.1(3) . . ?
C26_1 C25_1 H25A_1 109.0 . . ?
C24_1 C25_1 H25A_1 109.0 . . ?
C26_1 C25_1 H25B_1 109.0 . . ?
C24_1 C25_1 H25B_1 109.0 . . ?
H25A_1 C25_1 H25B_1 107.8 . . ?
C25_1 C26_1 H26A_1 109.5 . . ?
C25_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C25_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
O12_1 C27_1 C28_1 107.6(2) . . ?
O12_1 C27_1 H27A_1 110.2 . . ?
C28_1 C27_1 H27A_1 110.2 . . ?
O12_1 C27_1 H27B_1 110.2 . . ?
C28_1 C27_1 H27B_1 110.2 . . ?
H27A_1 C27_1 H27B_1 108.5 . . ?
O16_2 C28_1 C27_1 112.8(2) . . ?
O16_2 C28_1 H28A_1 109.0 . . ?
C27_1 C28_1 H28A_1 109.0 . . ?
O16_2 C28_1 H28B_1 109.0 . . ?
C27_1 C28_1 H28B_1 109.0 . . ?
H28A_1 C28_1 H28B_1 107.8 . . ?
C12_2 C11_2 C16_2 120.1(2) . . ?
C12_2 C11_2 C17_2 120.5(3) . . ?
C16_2 C11_2 C17_2 119.4(2) . . ?
O12_2 C12_2 C11_2 119.3(2) . . ?
O12_2 C12_2 C13_2 119.6(2) . . ?
C11_2 C12_2 C13_2 120.9(3) . . ?
C12_2 O12_2 C27_2 116.4(2) . . ?
C14_2 C13_2 C12_2 117.6(2) . . ?
C14_2 C13_2 C21_2 120.9(2) . . ?
C12_2 C13_2 C21_2 121.4(2) . . ?
C13_2 C14_2 C15_2 122.6(2) . . ?
C13_2 C14_2 H14_2 118.7 . . ?
C15_2 C14_2 H14_2 118.7 . . ?
C16_2 C15_2 C14_2 118.3(2) . . ?
C16_2 C15_2 C21_1 120.9(2) . . ?
C14_2 C15_2 C21_1 120.8(2) . . ?
O16_2 C16_2 C15_2 120.4(2) . . ?
O16_2 C16_2 C11_2 119.1(2) . . ?
C15_2 C16_2 C11_2 120.5(3) . . ?
C16_2 O16_2 C28_1 114.8(2) . . ?
O18_2 C17_2 O17_2 123.7(3) . . ?
O18_2 C17_2 C11_2 121.8(2) . . ?
O17_2 C17_2 C11_2 114.5(3) . . ?
C17_2 O17_2 H17_2 114(2) . . ?
C15_3 C21_2 C22_2 113.1(2) . . ?
C15_3 C21_2 C13_2 111.7(2) . . ?
C22_2 C21_2 C13_2 112.0(2) . . ?
C15_3 C21_2 H21_2 106.5 . . ?
C22_2 C21_2 H21_2 106.5 . . ?
C13_2 C21_2 H21_2 106.5 . . ?
C21_2 C22_2 C23_2 112.3(2) . . ?
C21_2 C22_2 H22A_2 109.1 . . ?
C23_2 C22_2 H22A_2 109.1 . . ?
C21_2 C22_2 H22B_2 109.1 . . ?
C23_2 C22_2 H22B_2 109.1 . . ?
H22A_2 C22_2 H22B_2 107.9 . . ?
C22_2 C23_2 C24_2 112.7(2) . . ?
C22_2 C23_2 H23A_2 109.1 . . ?
C24_2 C23_2 H23A_2 109.1 . . ?
C22_2 C23_2 H23B_2 109.1 . . ?
C24_2 C23_2 H23B_2 109.1 . . ?
H23A_2 C23_2 H23B_2 107.8 . . ?
C25_2 C24_2 C23_2 114.6(3) . . ?
C25_2 C24_2 H24A_2 108.6 . . ?
C23_2 C24_2 H24A_2 108.6 . . ?
C25_2 C24_2 H24B_2 108.6 . . ?
C23_2 C24_2 H24B_2 108.6 . . ?
H24A_2 C24_2 H24B_2 107.6 . . ?
C26_2 C25_2 C24_2 113.4(3) . . ?
C26_2 C25_2 H25A_2 108.9 . . ?
C24_2 C25_2 H25A_2 108.9 . . ?
C26_2 C25_2 H25B_2 108.9 . . ?
C24_2 C25_2 H25B_2 108.9 . . ?
H25A_2 C25_2 H25B_2 107.7 . . ?
C25_2 C26_2 H26A_2 109.5 . . ?
C25_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
C25_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
O12_2 C27_2 C28_2 115.1(2) . . ?
O12_2 C27_2 H27A_2 108.5 . . ?
C28_2 C27_2 H27A_2 108.5 . . ?
O12_2 C27_2 H27B_2 108.5 . . ?
C28_2 C27_2 H27B_2 108.5 . . ?
H27A_2 C27_2 H27B_2 107.5 . . ?
O16_3 C28_2 C27_2 110.1(2) . . ?
O16_3 C28_2 H28A_2 109.6 . . ?
C27_2 C28_2 H28A_2 109.6 . . ?
O16_3 C28_2 H28B_2 109.6 . . ?
C27_2 C28_2 H28B_2 109.6 . . ?
H28A_2 C28_2 H28B_2 108.2 . . ?
C12_3 C11_3 C16_3 119.0(2) . . ?
C12_3 C11_3 C17_3 121.5(2) . . ?
C16_3 C11_3 C17_3 119.6(2) . . ?
C11_3 C12_3 O12_3 119.0(2) . . ?
C11_3 C12_3 C13_3 121.9(2) . . ?
O12_3 C12_3 C13_3 119.1(2) . . ?
C12_3 O12_3 C27_3 114.7(2) . . ?
C14_3 C13_3 C12_3 117.3(2) . . ?
C14_3 C13_3 C21_3 123.1(2) . . ?
C12_3 C13_3 C21_3 119.5(2) . . ?
C13_3 C14_3 C15_3 122.9(3) . . ?
C13_3 C14_3 H14_3 118.6 . . ?
C15_3 C14_3 H14_3 118.6 . . ?
C16_3 C15_3 C14_3 117.5(2) . . ?
C16_3 C15_3 C21_2 119.4(2) . . ?
C14_3 C15_3 C21_2 123.0(2) . . ?
O16_3 C16_3 C11_3 118.8(2) . . ?
O16_3 C16_3 C15_3 119.7(2) . . ?
C11_3 C16_3 C15_3 121.4(2) . . ?
C16_3 O16_3 C28_2 113.5(2) . . ?
O18_3 C17_3 O17_3 124.7(3) . . ?
O18_3 C17_3 C11_3 121.0(3) . . ?
O17_3 C17_3 C11_3 114.4(3) . . ?
C17_3 O17_3 H17_3 105(3) . . ?
C13_3 C21_3 C15_4 111.1(2) . . ?
C13_3 C21_3 C22_3 112.8(2) . . ?
C15_4 C21_3 C22_3 111.8(2) . . ?
C13_3 C21_3 H21_3 106.9 . . ?
C15_4 C21_3 H21_3 106.9 . . ?
C22_3 C21_3 H21_3 107.0 . . ?
C23_3 C22_3 C21_3 113.1(2) . . ?
C23_3 C22_3 H22A_3 109.0 . . ?
C21_3 C22_3 H22A_3 109.0 . . ?
C23_3 C22_3 H22B_3 109.0 . . ?
C21_3 C22_3 H22B_3 109.0 . . ?
H22A_3 C22_3 H22B_3 107.8 . . ?
C24_3 C23_3 C22_3 113.2(2) . . ?
C24_3 C23_3 H23A_3 108.9 . . ?
C22_3 C23_3 H23A_3 108.9 . . ?
C24_3 C23_3 H23B_3 108.9 . . ?
C22_3 C23_3 H23B_3 108.9 . . ?
H23A_3 C23_3 H23B_3 107.8 . . ?
C23_3 C24_3 C25_3 112.8(3) . . ?
C23_3 C24_3 H24A_3 109.0 . . ?
C25_3 C24_3 H24A_3 109.0 . . ?
C23_3 C24_3 H24B_3 109.0 . . ?
C25_3 C24_3 H24B_3 109.0 . . ?
H24A_3 C24_3 H24B_3 107.8 . . ?
C24_3 C25_3 C26_3 112.9(4) . . ?
C24_3 C25_3 H25A_3 109.0 . . ?
C26_3 C25_3 H25A_3 109.0 . . ?
C24_3 C25_3 H25B_3 109.0 . . ?
C26_3 C25_3 H25B_3 109.0 . . ?
H25A_3 C25_3 H25B_3 107.8 . . ?
C25_3 C26_3 H26A_3 109.5 . . ?
C25_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C25_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
O12_3 C27_3 C28_3 109.2(2) . . ?
O12_3 C27_3 H27A_3 109.8 . . ?
C28_3 C27_3 H27A_3 109.8 . . ?
O12_3 C27_3 H27B_3 109.8 . . ?
C28_3 C27_3 H27B_3 109.8 . . ?
H27A_3 C27_3 H27B_3 108.3 . . ?
O16_4 C28_3 C27_3 113.3(2) . . ?
O16_4 C28_3 H28A_3 108.9 . . ?
C27_3 C28_3 H28A_3 108.9 . . ?
O16_4 C28_3 H28B_3 108.9 . . ?
C27_3 C28_3 H28B_3 108.9 . . ?
H28A_3 C28_3 H28B_3 107.7 . . ?
C16_4 C11_4 C12_4 120.5(2) . . ?
C16_4 C11_4 C17_4 119.8(2) . . ?
C12_4 C11_4 C17_4 119.5(2) . . ?
O12_4 C12_4 C11_4 119.4(2) . . ?
O12_4 C12_4 C13_4 119.9(2) . . ?
C11_4 C12_4 C13_4 120.6(2) . . ?
C12_4 O12_4 C27_4 114.1(2) . . ?
C14_4 C13_4 C12_4 117.4(2) . . ?
C14_4 C13_4 C21_4 121.1(2) . . ?
C12_4 C13_4 C21_4 121.3(2) . . ?
C15_4 C14_4 C13_4 123.2(2) . . ?
C15_4 C14_4 H14_4 118.4 . . ?
C13_4 C14_4 H14_4 118.4 . . ?
C14_4 C15_4 C16_4 117.8(2) . . ?
C14_4 C15_4 C21_3 120.4(2) . . ?
C16_4 C15_4 C21_3 121.7(2) . . ?
O16_4 C16_4 C11_4 119.3(2) . . ?
O16_4 C16_4 C15_4 120.4(2) . . ?
C11_4 C16_4 C15_4 120.3(2) . . ?
C16_4 O16_4 C28_3 115.2(2) . . ?
O18_4 C17_4 O17_4 124.9(3) . . ?
O18_4 C17_4 C11_4 122.2(3) . . ?
O17_4 C17_4 C11_4 112.9(3) . . ?
C17_4 O17_4 H17_4 112(3) . . ?
C15_1 C21_4 C13_4 110.7(2) . . ?
C15_1 C21_4 C22_4 114.4(2) . . ?
C13_4 C21_4 C22_4 109.7(2) . . ?
C15_1 C21_4 H21_4 107.3 . . ?
C13_4 C21_4 H21_4 107.3 . . ?
C22_4 C21_4 H21_4 107.3 . . ?
C23_4 C22_4 C21_4 111.1(2) . . ?
C23_4 C22_4 H22A_4 109.4 . . ?
C21_4 C22_4 H22A_4 109.4 . . ?
C23_4 C22_4 H22B_4 109.4 . . ?
C21_4 C22_4 H22B_4 109.4 . . ?
H22A_4 C22_4 H22B_4 108.0 . . ?
C24_4 C23_4 C22_4 113.7(2) . . ?
C24_4 C23_4 H23A_4 108.8 . . ?
C22_4 C23_4 H23A_4 108.8 . . ?
C24_4 C23_4 H23B_4 108.8 . . ?
C22_4 C23_4 H23B_4 108.8 . . ?
H23A_4 C23_4 H23B_4 107.7 . . ?
C23_4 C24_4 C25_4 111.6(3) . . ?
C23_4 C24_4 H24A_4 109.3 . . ?
C25_4 C24_4 H24A_4 109.3 . . ?
C23_4 C24_4 H24B_4 109.3 . . ?
C25_4 C24_4 H24B_4 109.3 . . ?
H24A_4 C24_4 H24B_4 108.0 . . ?
C26_4 C25_4 C24_4 112.2(4) . . ?
C26_4 C25_4 H25A_4 109.2 . . ?
C24_4 C25_4 H25A_4 109.2 . . ?
C26_4 C25_4 H25B_4 109.2 . . ?
C24_4 C25_4 H25B_4 109.2 . . ?
H25A_4 C25_4 H25B_4 107.9 . . ?
C25_4 C26_4 H26A_4 109.5 . . ?
C25_4 C26_4 H26B_4 109.5 . . ?
H26A_4 C26_4 H26B_4 109.5 . . ?
C25_4 C26_4 H26C_4 109.5 . . ?
H26A_4 C26_4 H26C_4 109.5 . . ?
H26B_4 C26_4 H26C_4 109.5 . . ?
O12_4 C27_4 C28_4 114.6(2) . . ?
O12_4 C27_4 H27A_4 108.6 . . ?
C28_4 C27_4 H27A_4 108.6 . . ?
O12_4 C27_4 H27B_4 108.6 . . ?
C28_4 C27_4 H27B_4 108.6 . . ?
H27A_4 C27_4 H27B_4 107.6 . . ?
O16_1 C28_4 C27_4 109.9(2) . . ?
O16_1 C28_4 H28A_4 109.7 . . ?
C27_4 C28_4 H28A_4 109.7 . . ?
O16_1 C28_4 H28B_4 109.7 . . ?
C27_4 C28_4 H28B_4 109.7 . . ?
H28A_4 C28_4 H28B_4 108.2 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36A N31A C32A N32A -177.3(11) . . . . ?
C36A N31A C32A N33A 0.1(13) . . . . ?
N32A C32A N33A C34A 177.9(11) . . . . ?
N31A C32A N33A C34A 0.6(12) . . . . ?
C32A N33A C34A C35A 0.3(16) . . . . ?
C32A N33A C34A Cl1 -177.9(8) . . . . ?
N33A C34A C35A C36A -1.8(14) . . . . ?
Cl1 C34A C35A C36A 176.3(9) . . . . ?
N33A C34A C35A Br1 173.3(11) . . . . ?
Cl1 C34A C35A Br1 -8.6(12) . . . . ?
C32A N31A C36A C35A -1.7(13) . . . . ?
C32A N31A C36A C37A -176.7(13) . . . . ?
C34A C35A C36A N31A 2.5(11) . . . . ?
Br1 C35A C36A N31A -172.6(8) . . . . ?
C34A C35A C36A C37A 177.1(13) . . . . ?
Br1 C35A C36A C37A 2.0(14) . . . . ?
C36B N31B C32B N32B -158(5) . . . . ?
C36B N31B C32B N33B 10(5) . . . . ?
N32B C32B N33B C34B 156(5) . . . . ?
N31B C32B N33B C34B -13(5) . . . . ?
C32B N33B C34B C35B 6(5) . . . . ?
C32B N33B C34B Cl2 172(4) . . . . ?
N33B C34B C35B C36B 2(4) . . . . ?
Cl2 C34B C35B C36B -164(3) . . . . ?
N33B C34B C35B Br2 166(4) . . . . ?
Cl2 C34B C35B Br2 0(4) . . . . ?
C32B N31B C36B C35B -2(7) . . . . ?
C32B N31B C36B C37B -178(4) . . . . ?
C34B C35B C36B N31B -4(6) . . . . ?
Br2 C35B C36B N31B -168(5) . . . . ?
C34B C35B C36B C37B 172(5) . . . . ?
Br2 C35B C36B C37B 8(6) . . . . ?
C46A N41A C42A N42A -177(3) . . . . ?
C46A N41A C42A N43A -1(5) . . . . ?
N42A C42A N43A C44A 179(2) . . . . ?
N41A C42A N43A C44A 3(4) . . . . ?
C42A N43A C44A C45A -3(4) . . . . ?
C42A N43A C44A Cl3 179.1(19) . . . . ?
N43A C44A C45A C46A 1(4) . . . . ?
Cl3 C44A C45A C46A 179(2) . . . . ?
N43A C44A C45A Br3 -175(2) . . . . ?
Cl3 C44A C45A Br3 3(3) . . . . ?
C42A N41A C46A C45A -2(5) . . . . ?
C42A N41A C46A C47A 179(3) . . . . ?
C44A C45A C46A N41A 1(4) . . . . ?
Br3 C45A C46A N41A 177(3) . . . . ?
C44A C45A C46A C47A -180(3) . . . . ?
Br3 C45A C46A C47A -4(4) . . . . ?
C46B N41B C42B N42B -172(3) . . . . ?
C46B N41B C42B N43B -1(5) . . . . ?
N42B C42B N43B C44B 173(3) . . . . ?
N41B C42B N43B C44B 2(6) . . . . ?
C42B N43B C44B C45B 1(6) . . . . ?
C42B N43B C44B Cl4 -179(3) . . . . ?
N43B C44B C45B C46B -4(5) . . . . ?
Cl4 C44B C45B C46B 176(3) . . . . ?
N43B C44B C45B Br4 -172(4) . . . . ?
Cl4 C44B C45B Br4 8(4) . . . . ?
C42B N41B C46B C45B -2(5) . . . . ?
C42B N41B C46B C47B -175(3) . . . . ?
C44B C45B C46B N41B 5(5) . . . . ?
Br4 C45B C46B N41B 172(3) . . . . ?
C44B C45B C46B C47B 177(4) . . . . ?
Br4 C45B C46B C47B -16(5) . . . . ?
C16_1 C11_1 C12_1 O12_1 175.3(2) . . . . ?
C17_1 C11_1 C12_1 O12_1 -6.1(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.7(4) . . . . ?
C17_1 C11_1 C12_1 C13_1 178.0(3) . . . . ?
C11_1 C12_1 O12_1 C27_1 90.5(3) . . . . ?
C13_1 C12_1 O12_1 C27_1 -93.6(3) . . . . ?
O12_1 C12_1 C13_1 C14_1 -175.6(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.3(4) . . . . ?
O12_1 C12_1 C13_1 C21_1 3.9(4) . . . . ?
C11_1 C12_1 C13_1 C21_1 179.7(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.3(4) . . . . ?
C21_1 C13_1 C14_1 C15_1 -179.1(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.6(4) . . . . ?
C13_1 C14_1 C15_1 C21_4 179.6(2) . . . . ?
C12_1 C11_1 C16_1 O16_1 -176.6(2) . . . . ?
C17_1 C11_1 C16_1 O16_1 4.8(4) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.4(4) . . . . ?
C17_1 C11_1 C16_1 C15_1 -178.2(3) . . . . ?
C14_1 C15_1 C16_1 O16_1 177.2(2) . . . . ?
C21_4 C15_1 C16_1 O16_1 -3.0(4) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.2(4) . . . . ?
C21_4 C15_1 C16_1 C11_1 180.0(2) . . . . ?
C11_1 C16_1 O16_1 C28_4 -93.4(3) . . . . ?
C15_1 C16_1 O16_1 C28_4 89.5(3) . . . . ?
C16_1 C11_1 C17_1 O18_1 -96.4(4) . . . . ?
C12_1 C11_1 C17_1 O18_1 85.0(4) . . . . ?
C16_1 C11_1 C17_1 O17_1 83.0(3) . . . . ?
C12_1 C11_1 C17_1 O17_1 -95.6(3) . . . . ?
C14_1 C13_1 C21_1 C15_2 -98.7(3) . . . . ?
C12_1 C13_1 C21_1 C15_2 81.9(3) . . . . ?
C14_1 C13_1 C21_1 C22_1 27.8(4) . . . . ?
C12_1 C13_1 C21_1 C22_1 -151.6(2) . . . . ?
C13_1 C21_1 C22_1 C23_1 174.6(2) . . . . ?
C15_2 C21_1 C22_1 C23_1 -59.4(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -169.3(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 -173.7(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -179.8(4) . . . . ?
C12_1 O12_1 C27_1 C28_1 138.2(2) . . . . ?
O12_1 C27_1 C28_1 O16_2 -63.3(3) . . . . ?
C16_2 C11_2 C12_2 O12_2 177.1(2) . . . . ?
C17_2 C11_2 C12_2 O12_2 -5.1(4) . . . . ?
C16_2 C11_2 C12_2 C13_2 1.6(4) . . . . ?
C17_2 C11_2 C12_2 C13_2 179.4(2) . . . . ?
C11_2 C12_2 O12_2 C27_2 86.0(3) . . . . ?
C13_2 C12_2 O12_2 C27_2 -98.4(3) . . . . ?
O12_2 C12_2 C13_2 C14_2 -177.8(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -2.3(4) . . . . ?
O12_2 C12_2 C13_2 C21_2 0.8(4) . . . . ?
C11_2 C12_2 C13_2 C21_2 176.2(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.7(4) . . . . ?
C21_2 C13_2 C14_2 C15_2 -176.9(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -0.2(4) . . . . ?
C13_2 C14_2 C15_2 C21_1 179.2(2) . . . . ?
C13_1 C21_1 C15_2 C16_2 -107.4(3) . . . . ?
C22_1 C21_1 C15_2 C16_2 124.5(3) . . . . ?
C13_1 C21_1 C15_2 C14_2 73.1(3) . . . . ?
C22_1 C21_1 C15_2 C14_2 -55.0(3) . . . . ?
C14_2 C15_2 C16_2 O16_2 179.1(2) . . . . ?
C21_1 C15_2 C16_2 O16_2 -0.3(4) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.6(4) . . . . ?
C21_1 C15_2 C16_2 C11_2 180.0(2) . . . . ?
C12_2 C11_2 C16_2 O16_2 -179.8(2) . . . . ?
C17_2 C11_2 C16_2 O16_2 2.4(4) . . . . ?
C12_2 C11_2 C16_2 C15_2 -0.1(4) . . . . ?
C17_2 C11_2 C16_2 C15_2 -177.9(2) . . . . ?
C15_2 C16_2 O16_2 C28_1 103.9(3) . . . . ?
C11_2 C16_2 O16_2 C28_1 -76.4(3) . . . . ?
C27_1 C28_1 O16_2 C16_2 -50.9(3) . . . . ?
C12_2 C11_2 C17_2 O18_2 -73.4(4) . . . . ?
C16_2 C11_2 C17_2 O18_2 104.5(3) . . . . ?
C12_2 C11_2 C17_2 O17_2 107.0(3) . . . . ?
C16_2 C11_2 C17_2 O17_2 -75.2(3) . . . . ?
C14_2 C13_2 C21_2 C15_3 -73.8(3) . . . . ?
C12_2 C13_2 C21_2 C15_3 107.7(3) . . . . ?
C14_2 C13_2 C21_2 C22_2 54.2(3) . . . . ?
C12_2 C13_2 C21_2 C22_2 -124.3(3) . . . . ?
C15_3 C21_2 C22_2 C23_2 -168.9(2) . . . . ?
C13_2 C21_2 C22_2 C23_2 63.9(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 162.2(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 55.2(4) . . . . ?
C23_2 C24_2 C25_2 C26_2 55.9(4) . . . . ?
C12_2 O12_2 C27_2 C28_2 50.1(3) . . . . ?
O12_2 C27_2 C28_2 O16_3 67.3(3) . . . . ?
C16_3 C11_3 C12_3 O12_3 178.3(2) . . . . ?
C17_3 C11_3 C12_3 O12_3 -1.5(4) . . . . ?
C16_3 C11_3 C12_3 C13_3 0.7(4) . . . . ?
C17_3 C11_3 C12_3 C13_3 -179.1(3) . . . . ?
C11_3 C12_3 O12_3 C27_3 92.3(3) . . . . ?
C13_3 C12_3 O12_3 C27_3 -90.0(3) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.3(4) . . . . ?
O12_3 C12_3 C13_3 C14_3 -177.9(2) . . . . ?
C11_3 C12_3 C13_3 C21_3 178.9(2) . . . . ?
O12_3 C12_3 C13_3 C21_3 1.3(4) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.7(4) . . . . ?
C21_3 C13_3 C14_3 C15_3 -178.5(2) . . . . ?
C13_3 C14_3 C15_3 C16_3 -1.5(4) . . . . ?
C13_3 C14_3 C15_3 C21_2 176.0(2) . . . . ?
C22_2 C21_2 C15_3 C16_3 144.2(2) . . . . ?
C13_2 C21_2 C15_3 C16_3 -88.5(3) . . . . ?
C22_2 C21_2 C15_3 C14_3 -33.3(3) . . . . ?
C13_2 C21_2 C15_3 C14_3 94.1(3) . . . . ?
C12_3 C11_3 C16_3 O16_3 -177.4(2) . . . . ?
C17_3 C11_3 C16_3 O16_3 2.5(4) . . . . ?
C12_3 C11_3 C16_3 C15_3 -1.6(4) . . . . ?
C17_3 C11_3 C16_3 C15_3 178.3(3) . . . . ?
C14_3 C15_3 C16_3 O16_3 177.7(2) . . . . ?
C21_2 C15_3 C16_3 O16_3 0.1(4) . . . . ?
C14_3 C15_3 C16_3 C11_3 1.9(4) . . . . ?
C21_2 C15_3 C16_3 C11_3 -175.7(2) . . . . ?
C11_3 C16_3 O16_3 C28_2 -97.1(3) . . . . ?
C15_3 C16_3 O16_3 C28_2 87.1(3) . . . . ?
C27_2 C28_2 O16_3 C16_3 -136.6(2) . . . . ?
C12_3 C11_3 C17_3 O18_3 -118.5(3) . . . . ?
C16_3 C11_3 C17_3 O18_3 61.6(4) . . . . ?
C12_3 C11_3 C17_3 O17_3 63.1(4) . . . . ?
C16_3 C11_3 C17_3 O17_3 -116.8(3) . . . . ?
C14_3 C13_3 C21_3 C15_4 -96.2(3) . . . . ?
C12_3 C13_3 C21_3 C15_4 84.7(3) . . . . ?
C14_3 C13_3 C21_3 C22_3 30.2(3) . . . . ?
C12_3 C13_3 C21_3 C22_3 -149.0(2) . . . . ?
C13_3 C21_3 C22_3 C23_3 172.0(2) . . . . ?
C15_4 C21_3 C22_3 C23_3 -62.0(3) . . . . ?
C21_3 C22_3 C23_3 C24_3 178.9(2) . . . . ?
C22_3 C23_3 C24_3 C25_3 176.6(3) . . . . ?
C23_3 C24_3 C25_3 C26_3 -179.6(4) . . . . ?
C12_3 O12_3 C27_3 C28_3 138.7(2) . . . . ?
O12_3 C27_3 C28_3 O16_4 -65.3(3) . . . . ?
C16_4 C11_4 C12_4 O12_4 179.2(2) . . . . ?
C17_4 C11_4 C12_4 O12_4 2.5(4) . . . . ?
C16_4 C11_4 C12_4 C13_4 1.9(4) . . . . ?
C17_4 C11_4 C12_4 C13_4 -174.8(3) . . . . ?
C11_4 C12_4 O12_4 C27_4 83.8(3) . . . . ?
C13_4 C12_4 O12_4 C27_4 -98.8(3) . . . . ?
O12_4 C12_4 C13_4 C14_4 -179.4(2) . . . . ?
C11_4 C12_4 C13_4 C14_4 -2.1(4) . . . . ?
O12_4 C12_4 C13_4 C21_4 -3.9(4) . . . . ?
C11_4 C12_4 C13_4 C21_4 173.4(3) . . . . ?
C12_4 C13_4 C14_4 C15_4 1.8(4) . . . . ?
C21_4 C13_4 C14_4 C15_4 -173.7(3) . . . . ?
C13_4 C14_4 C15_4 C16_4 -1.2(4) . . . . ?
C13_4 C14_4 C15_4 C21_3 177.1(2) . . . . ?
C13_3 C21_3 C15_4 C14_4 74.3(3) . . . . ?
C22_3 C21_3 C15_4 C14_4 -52.6(3) . . . . ?
C13_3 C21_3 C15_4 C16_4 -107.6(3) . . . . ?
C22_3 C21_3 C15_4 C16_4 125.6(3) . . . . ?
C12_4 C11_4 C16_4 O16_4 -178.7(3) . . . . ?
C17_4 C11_4 C16_4 O16_4 -2.0(4) . . . . ?
C12_4 C11_4 C16_4 C15_4 -1.2(4) . . . . ?
C17_4 C11_4 C16_4 C15_4 175.5(3) . . . . ?
C14_4 C15_4 C16_4 O16_4 178.3(2) . . . . ?
C21_3 C15_4 C16_4 O16_4 0.1(4) . . . . ?
C14_4 C15_4 C16_4 C11_4 0.8(4) . . . . ?
C21_3 C15_4 C16_4 C11_4 -177.4(3) . . . . ?
C11_4 C16_4 O16_4 C28_3 -81.8(3) . . . . ?
C15_4 C16_4 O16_4 C28_3 100.7(3) . . . . ?
C27_3 C28_3 O16_4 C16_4 -50.7(3) . . . . ?
C16_4 C11_4 C17_4 O18_4 93.1(4) . . . . ?
C12_4 C11_4 C17_4 O18_4 -90.3(4) . . . . ?
C16_4 C11_4 C17_4 O17_4 -87.2(3) . . . . ?
C12_4 C11_4 C17_4 O17_4 89.4(3) . . . . ?
C14_1 C15_1 C21_4 C13_4 96.5(3) . . . . ?
C16_1 C15_1 C21_4 C13_4 -83.3(3) . . . . ?
C14_1 C15_1 C21_4 C22_4 -27.9(4) . . . . ?
C16_1 C15_1 C21_4 C22_4 152.3(2) . . . . ?
C14_4 C13_4 C21_4 C15_1 -73.3(3) . . . . ?
C12_4 C13_4 C21_4 C15_1 111.4(3) . . . . ?
C14_4 C13_4 C21_4 C22_4 53.8(3) . . . . ?
C12_4 C13_4 C21_4 C22_4 -121.5(3) . . . . ?
C15_1 C21_4 C22_4 C23_4 -170.9(2) . . . . ?
C13_4 C21_4 C22_4 C23_4 64.1(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 -166.4(2) . . . . ?
C22_4 C23_4 C24_4 C25_4 -173.0(3) . . . . ?
C23_4 C24_4 C25_4 C26_4 179.2(3) . . . . ?
C12_4 O12_4 C27_4 C28_4 51.7(3) . . . . ?
C16_1 O16_1 C28_4 C27_4 -136.4(2) . . . . ?
O12_4 C27_4 C28_4 O16_1 64.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17_1 H17_1 O18_3 0.81(4) 1.92(5) 2.620(3) 144(4) 2_665
O17_2 H17_2 N31A 0.94(4) 1.82(4) 2.760(6) 175(3) .
O17_2 H17_2 N33B 0.94(4) 1.80(4) 2.738(18) 174(4) .
O17_3 H17_3 O2W 0.79(5) 1.81(5) 2.579(4) 164(4) .
O17_4 H17_4 O1W 0.90(4) 1.66(4) 2.551(3) 172(4) .
O1W H1B N33A 0.79(5) 2.15(5) 2.938(6) 174(4) 2_665
O1W H1B N31B 0.79(5) 2.16(5) 2.942(19) 168(4) 2_665
O2W H2A O18_1 0.83(5) 1.95(5) 2.777(4) 173(4) 2_665

_refine_diff_density_max         1.164
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4bipy
_database_code_depnum_ccdc_archive 'CCDC 1452860'
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
A-2-6 CVT-COOH, 4,4'-bipyridyl
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C60 H72 O16) (C10 H8 N2)2 (C2 H3 N)0.8 (C H3 O H)2 (C H3 O)1.2
;
_chemical_formula_sum            'C85 H102 N5 O19'
_chemical_formula_weight         1497.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   29.225(3)
_cell_length_b                   11.4565(11)
_cell_length_c                   23.889(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.091(5)
_cell_angle_gamma                90
_cell_volume                     7898.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      30.80

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             3196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56101
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11486
_reflns_number_gt                7833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11486
_refine_ls_number_parameters     520
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2602
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O21S O 0.48998(18) 0.4546(4) 0.2087(2) 0.0670(9) Uiso 0.5 1 d D . P . .
C21S C 0.5000 0.5491(4) 0.2500 0.0670(9) Uiso 1 2 d DS . P . .
H21A H 0.5111 0.6153 0.2313 0.100 Uiso 0.5 1 d R U P . .
H21B H 0.5185 0.5239 0.2826 0.100 Uiso 0.5 1 d R U P . .
H21C H 0.4677 0.5729 0.2594 0.100 Uiso 0.5 1 d R U P . .
N31A N 0.5006(6) 0.0751(9) 0.2443(9) 0.059(2) Uiso 0.25 1 d D . P A -1
C31A C 0.5312(5) 0.1587(10) 0.2274(6) 0.059(2) Uiso 0.25 1 d D . P A -1
C32A C 0.5579(5) 0.2719(10) 0.2329(7) 0.059(2) Uiso 0.25 1 d D . P A -1
H32A H 0.5621 0.2993 0.1951 0.088 Uiso 0.25 1 calc R U P A -1
H32B H 0.5883 0.2594 0.2561 0.088 Uiso 0.25 1 calc R U P A -1
H32C H 0.5407 0.3306 0.2510 0.088 Uiso 0.25 1 calc R U P A -1
N31B N 0.4878(4) 0.0595(9) 0.2560(6) 0.0543(19) Uiso 0.25 1 d D . P B -2
C31B C 0.5179(4) 0.1484(9) 0.2453(6) 0.0543(19) Uiso 0.25 1 d D . P B -2
C32B C 0.5432(5) 0.2540(10) 0.2290(7) 0.0543(19) Uiso 0.25 1 d D . P B -2
H32D H 0.5443 0.3134 0.2587 0.081 Uiso 0.25 1 calc R U P B -2
H32E H 0.5271 0.2854 0.1931 0.081 Uiso 0.25 1 calc R U P B -2
H32F H 0.5749 0.2320 0.2246 0.081 Uiso 0.25 1 calc R U P B -2
O11S O 0.74683(7) -0.54830(17) 0.05340(9) 0.0484(5) Uani 1 1 d . . . . .
H11 H 0.7420(12) -0.463(3) 0.0681(15) 0.058 Uiso 1 1 d . U . . .
C11S C 0.79420(11) -0.5609(3) 0.05352(14) 0.0564(8) Uani 1 1 d . . . . .
H11A H 0.8107 -0.4954 0.0739 0.085 Uiso 1 1 calc R U . . .
H11B H 0.8004 -0.5620 0.0144 0.085 Uiso 1 1 calc R U . . .
H11C H 0.8048 -0.6343 0.0723 0.085 Uiso 1 1 calc R U . . .
C11_1 C 0.57727(7) 0.60100(18) 0.14491(9) 0.0265(4) Uani 1 1 d . . . . .
C12_1 C 0.60378(7) 0.65469(19) 0.19119(9) 0.0266(4) Uani 1 1 d . . . . .
O12_1 O 0.64298(5) 0.59836(15) 0.21841(7) 0.0322(4) Uani 1 1 d . . . . .
C13_1 C 0.59293(7) 0.76667(19) 0.20898(9) 0.0249(4) Uani 1 1 d . . . . .
C14_1 C 0.55449(7) 0.82243(18) 0.17847(9) 0.0244(4) Uani 1 1 d . . . . .
H14_1 H 0.5462 0.8974 0.1906 0.029 Uiso 1 1 calc R U . . .
C15_1 C 0.52754(7) 0.77305(18) 0.13083(9) 0.0247(4) Uani 1 1 d . . . . .
C16_1 C 0.53964(7) 0.66093(19) 0.11436(9) 0.0258(4) Uani 1 1 d . . . . .
O16_1 O 0.51690(5) 0.61156(14) 0.06509(7) 0.0290(3) Uani 1 1 d . . . . .
C17_1 C 0.58751(8) 0.47779(19) 0.12921(10) 0.0289(4) Uani 1 1 d . . . . .
O17_1 O 0.62460(6) 0.46445(14) 0.10708(8) 0.0360(4) Uani 1 1 d . . . . .
H17_1 H 0.6296 0.3929 0.1033 0.043 Uiso 1 1 calc R U . . .
O18_1 O 0.56140(7) 0.39842(16) 0.13767(10) 0.0482(5) Uani 1 1 d . . . . .
C21_1 C 0.62427(7) 0.82305(19) 0.25876(9) 0.0262(4) Uani 1 1 d . . . . .
H21_1 H 0.6562 0.7928 0.2577 0.031 Uiso 1 1 calc R U . C 1
C22A_1 C 0.62702(8) 0.9567(2) 0.25390(10) 0.0321(5) Uani 0.815(3) 1 d D . P D 1
H22A_1 H 0.5954 0.9896 0.2514 0.039 Uiso 0.815(3) 1 calc R U P D 1
H22B_1 H 0.6388 0.9767 0.2184 0.039 Uiso 0.815(3) 1 calc R U P D 1
C23A_1 C 0.65856(11) 1.0134(3) 0.30421(14) 0.0382(7) Uani 0.815(3) 1 d D . P D
1
H23A_1 H 0.6423 1.0126 0.3375 0.046 Uiso 0.815(3) 1 calc R U P D 1
H23B_1 H 0.6869 0.9653 0.3137 0.046 Uiso 0.815(3) 1 calc R U P D 1
C24A_1 C 0.67288(11) 1.1386(3) 0.29369(14) 0.0381(7) Uani 0.815(3) 1 d D . P D
1
H24A_1 H 0.6459 1.1812 0.2732 0.046 Uiso 0.815(3) 1 calc R U P D 1
H24B_1 H 0.6824 1.1779 0.3306 0.046 Uiso 0.815(3) 1 calc R U P D 1
C25A_1 C 0.71244(12) 1.1445(3) 0.25943(16) 0.0438(8) Uani 0.815(3) 1 d D . P D
1
H25A_1 H 0.7025 1.1070 0.2221 0.053 Uiso 0.815(3) 1 calc R U P D 1
H25B_1 H 0.7391 1.0998 0.2794 0.053 Uiso 0.815(3) 1 calc R U P D 1
C26A_1 C 0.72815(14) 1.2712(3) 0.24993(18) 0.0486(9) Uani 0.815(3) 1 d D . P D
1
H26A_1 H 0.7536 1.2699 0.2277 0.073 Uiso 0.815(3) 1 calc R U P D 1
H26B_1 H 0.7387 1.3083 0.2867 0.073 Uiso 0.815(3) 1 calc R U P D 1
H26C_1 H 0.7021 1.3155 0.2294 0.073 Uiso 0.815(3) 1 calc R U P D 1
C22B_1 C 0.62702(8) 0.9567(2) 0.25390(10) 0.0321(5) Uani 0.185(3) 1 d D . P D 2
H22C_1 H 0.6070 0.9935 0.2786 0.039 Uiso 0.185(3) 1 calc R U P D 2
H22D_1 H 0.6157 0.9808 0.2143 0.039 Uiso 0.185(3) 1 calc R U P D 2
C23B_1 C 0.6777(4) 0.9979(10) 0.2717(6) 0.0382(7) Uani 0.185(3) 1 d D . P D 2
H23C_1 H 0.6876 0.9814 0.3125 0.046 Uiso 0.185(3) 1 calc R U P D 2
H23D_1 H 0.6982 0.9536 0.2501 0.046 Uiso 0.185(3) 1 calc R U P D 2
C24B_1 C 0.6829(4) 1.1287(10) 0.2609(7) 0.0381(7) Uani 0.185(3) 1 d D . P D 2
H24C_1 H 0.6702 1.1457 0.2208 0.046 Uiso 0.185(3) 1 calc R U P D 2
H24D_1 H 0.6641 1.1727 0.2849 0.046 Uiso 0.185(3) 1 calc R U P D 2
C25B_1 C 0.7327(5) 1.1719(11) 0.2732(8) 0.0438(8) Uani 0.185(3) 1 d D . P D 2
H25C_1 H 0.7505 1.1344 0.2461 0.053 Uiso 0.185(3) 1 calc R U P D 2
H25D_1 H 0.7464 1.1462 0.3118 0.053 Uiso 0.185(3) 1 calc R U P D 2
C26B_1 C 0.7383(7) 1.3043(13) 0.2694(9) 0.0486(9) Uani 0.185(3) 1 d D . P D 2
H26D_1 H 0.7712 1.3247 0.2783 0.073 Uiso 0.185(3) 1 calc R U P D 2
H26E_1 H 0.7212 1.3426 0.2964 0.073 Uiso 0.185(3) 1 calc R U P D 2
H26F_1 H 0.7260 1.3306 0.2309 0.073 Uiso 0.185(3) 1 calc R U P D 2
C27_1 C 0.63657(8) 0.5287(2) 0.26648(11) 0.0335(5) Uani 1 1 d . . . . .
H27A_1 H 0.6344 0.4453 0.2557 0.040 Uiso 1 1 calc R U . . .
H27B_1 H 0.6074 0.5513 0.2798 0.040 Uiso 1 1 calc R U . . .
C28_1 C 0.67683(8) 0.5471(2) 0.31314(11) 0.0371(5) Uani 1 1 d . . . . .
H28A_1 H 0.6739 0.4926 0.3445 0.045 Uiso 1 1 calc R U . . .
H28B_1 H 0.7058 0.5276 0.2987 0.045 Uiso 1 1 calc R U . . .
C11_2 C 0.62961(7) 0.67961(19) 0.40463(10) 0.0274(4) Uani 1 1 d . . . . .
C12_2 C 0.63989(7) 0.70876(18) 0.35139(9) 0.0262(4) Uani 1 1 d . . . . .
O12_2 O 0.68030(5) 0.66542(14) 0.33523(7) 0.0306(3) Uani 1 1 d . . . . .
C13_2 C 0.61149(7) 0.78460(17) 0.31523(9) 0.0237(4) Uani 1 1 d . . . . .
C14_2 C 0.57092(7) 0.82463(17) 0.33361(9) 0.0230(4) Uani 1 1 d . . . . .
H14_2 H 0.5509 0.8752 0.3095 0.028 Uiso 1 1 calc R U . . .
C15_2 C 0.55868(7) 0.79343(17) 0.38578(9) 0.0232(4) Uani 1 1 d . . . . .
C16_2 C 0.58891(7) 0.72105(18) 0.42122(9) 0.0253(4) Uani 1 1 d . . . . .
O16_2 O 0.57862(5) 0.69048(14) 0.47403(7) 0.0314(3) Uani 1 1 d . . . . .
C17_2 C 0.66290(8) 0.6048(2) 0.44447(11) 0.0328(5) Uani 1 1 d . . . . .
O17_2 O 0.69057(8) 0.66589(17) 0.48070(9) 0.0546(6) Uani 1 1 d . . . . .
H17_2 H 0.7087 0.6211 0.5014 0.065 Uiso 1 1 calc R U . . .
O18_2 O 0.66364(7) 0.49932(16) 0.44175(10) 0.0475(5) Uani 1 1 d . . . . .
C21_2 C 0.51347(7) 0.83539(18) 0.40336(9) 0.0250(4) Uani 1 1 d . . . . .
H21_2 H 0.5143 0.8117 0.4438 0.030 Uiso 1 1 calc R U . . .
C22_2 C 0.50916(7) 0.96896(19) 0.40144(10) 0.0294(4) Uani 1 1 d . . . . .
H22A_2 H 0.5118 0.9963 0.3628 0.035 Uiso 1 1 calc R U . E 1
H22B_2 H 0.4781 0.9913 0.4094 0.035 Uiso 1 1 calc R U . E 1
C23A_2 C 0.54590(8) 1.0298(2) 0.44387(10) 0.0333(5) Uani 0.778(4) 1 d D . P F 1
H23A_2 H 0.5456 0.9966 0.4821 0.040 Uiso 0.778(4) 1 calc R U P F 1
H23B_2 H 0.5768 1.0147 0.4334 0.040 Uiso 0.778(4) 1 calc R U P F 1
C24A_2 C 0.53810(11) 1.1598(3) 0.44579(15) 0.0343(7) Uani 0.778(4) 1 d D . P F
1
H24A_2 H 0.5084 1.1747 0.4596 0.041 Uiso 0.778(4) 1 calc R U P F 1
H24B_2 H 0.5354 1.1916 0.4069 0.041 Uiso 0.778(4) 1 calc R U P F 1
C25A_2 C 0.57655(12) 1.2236(3) 0.48365(17) 0.0430(7) Uani 0.778(4) 1 d D . P F
1
H25A_2 H 0.5816 1.1858 0.5214 0.052 Uiso 0.778(4) 1 calc R U P F 1
H25B_2 H 0.5666 1.3050 0.4888 0.052 Uiso 0.778(4) 1 calc R U P F 1
C26A_2 C 0.62211(15) 1.2258(4) 0.4608(3) 0.0685(13) Uani 0.778(4) 1 d D . P F 1
H26A_2 H 0.6452 1.2687 0.4872 0.103 Uiso 0.778(4) 1 calc R U P F 1
H26B_2 H 0.6176 1.2643 0.4238 0.103 Uiso 0.778(4) 1 calc R U P F 1
H26C_2 H 0.6329 1.1456 0.4569 0.103 Uiso 0.778(4) 1 calc R U P F 1
C23B_2 C 0.54590(8) 1.0298(2) 0.44387(10) 0.0333(5) Uani 0.222(4) 1 d D . P F 2
H23C_2 H 0.5756 0.9879 0.4449 0.040 Uiso 0.222(4) 1 calc R U P F 2
H23D_2 H 0.5369 1.0236 0.4820 0.040 Uiso 0.222(4) 1 calc R U P F 2
C24B_2 C 0.5540(4) 1.1659(9) 0.4306(5) 0.0343(7) Uani 0.222(4) 1 d D . P F 2
H24C_2 H 0.5235 1.2034 0.4188 0.041 Uiso 0.222(4) 1 calc R U P F 2
H24D_2 H 0.5688 1.2045 0.4659 0.041 Uiso 0.222(4) 1 calc R U P F 2
C25B_2 C 0.5839(4) 1.1857(9) 0.3846(5) 0.0430(7) Uani 0.222(4) 1 d D . P F 2
H25C_2 H 0.5711 1.1385 0.3511 0.052 Uiso 0.222(4) 1 calc R U P F 2
H25D_2 H 0.6155 1.1564 0.3986 0.052 Uiso 0.222(4) 1 calc R U P F 2
C26B_2 C 0.5876(6) 1.3135(12) 0.3659(8) 0.0685(13) Uani 0.222(4) 1 d D . P F 2
H26D_2 H 0.6203 1.3355 0.3692 0.103 Uiso 0.222(4) 1 calc R U P F 2
H26E_2 H 0.5721 1.3643 0.3901 0.103 Uiso 0.222(4) 1 calc R U P F 2
H26F_2 H 0.5726 1.3219 0.3263 0.103 Uiso 0.222(4) 1 calc R U P F 2
C27_2 C 0.56149(8) 0.5726(2) 0.47742(11) 0.0359(5) Uani 1 1 d . . . . .
H27A_2 H 0.5500 0.5630 0.5140 0.043 Uiso 1 1 calc R U . . .
H27B_2 H 0.5875 0.5174 0.4771 0.043 Uiso 1 1 calc R U . . .
C28_2 C 0.52341(8) 0.5415(2) 0.43014(10) 0.0317(5) Uani 1 1 d . . . . .
H28A_2 H 0.5336 0.5562 0.3932 0.038 Uiso 1 1 calc R U . . .
H28B_2 H 0.5157 0.4577 0.4323 0.038 Uiso 1 1 calc R U . . .
N51 N 0.64772(7) 0.25148(17) 0.10010(9) 0.0344(4) Uani 1 1 d . . . . .
C52 C 0.61772(8) 0.1626(2) 0.09327(12) 0.0373(5) Uani 1 1 d . . . . .
H52 H 0.5855 0.1786 0.0902 0.045 Uiso 1 1 calc R U . . .
C53 C 0.63209(8) 0.0479(2) 0.09053(11) 0.0348(5) Uani 1 1 d . . . . .
H53 H 0.6100 -0.0135 0.0856 0.042 Uiso 1 1 calc R U . . .
C54 C 0.67932(7) 0.02323(19) 0.09505(10) 0.0287(4) Uani 1 1 d . . . . .
C55 C 0.70988(8) 0.1171(2) 0.10216(11) 0.0344(5) Uani 1 1 d . . . . .
H55 H 0.7423 0.1042 0.1055 0.041 Uiso 1 1 calc R U . . .
C56 C 0.69298(8) 0.2287(2) 0.10439(11) 0.0368(5) Uani 1 1 d . . . . .
H56 H 0.7143 0.2919 0.1092 0.044 Uiso 1 1 calc R U . . .
N61 N 0.72925(8) -0.32666(19) 0.08419(12) 0.0448(5) Uani 1 1 d . . . . .
C62 C 0.75285(8) -0.2346(2) 0.06947(11) 0.0362(5) Uani 1 1 d . . . . .
H62 H 0.7812 -0.2485 0.0559 0.043 Uiso 1 1 calc R U . . .
C63 C 0.73835(8) -0.1209(2) 0.07291(11) 0.0336(5) Uani 1 1 d . . . . .
H63 H 0.7566 -0.0587 0.0622 0.040 Uiso 1 1 calc R U . . .
C64 C 0.69672(8) -0.0977(2) 0.09215(11) 0.0322(5) Uani 1 1 d . . . . .
C65 C 0.67281(10) -0.1931(2) 0.10882(15) 0.0468(7) Uani 1 1 d . . . . .
H65 H 0.6447 -0.1820 0.1233 0.056 Uiso 1 1 calc R U . . .
C66 C 0.69006(11) -0.3042(2) 0.10426(17) 0.0540(8) Uani 1 1 d . . . . .
H66 H 0.6732 -0.3680 0.1160 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O21S C21S 1.463(4) . ?
C21S O21S 1.463(4) 2_655 ?
C21S H21A 0.9616 . ?
C21S H21B 0.9218 . ?
C21S H21C 1.0393 . ?
N31A C31A 1.412(2) . ?
C31A C32A 1.509(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
N31B C31B 1.3954(19) . ?
C31B C32B 1.5016(19) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O11S C11S 1.392(4) . ?
O11S H11 1.06(4) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C11_1 C12_1 1.389(3) . ?
C11_1 C16_1 1.400(3) . ?
C11_1 C17_1 1.503(3) . ?
C12_1 O12_1 1.384(3) . ?
C12_1 C13_1 1.403(3) . ?
O12_1 C27_1 1.434(3) . ?
C13_1 C14_1 1.394(3) . ?
C13_1 C21_1 1.525(3) . ?
C14_1 C15_1 1.397(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.405(3) . ?
C15_1 C21_2 1.518(3) 2_655 ?
C16_1 O16_1 1.378(2) . ?
O16_1 C28_2 1.445(3) 2_655 ?
C17_1 O18_1 1.224(3) . ?
C17_1 O17_1 1.288(3) . ?
O17_1 H17_1 0.8400 . ?
C21_1 C13_2 1.521(3) . ?
C21_1 C22A_1 1.538(3) . ?
C21_1 H21_1 1.0000 . ?
C22A_1 C23A_1 1.538(4) . ?
C22A_1 H22A_1 0.9900 . ?
C22A_1 H22B_1 0.9900 . ?
C23A_1 C24A_1 1.526(4) . ?
C23A_1 H23A_1 0.9900 . ?
C23A_1 H23B_1 0.9900 . ?
C24A_1 C25A_1 1.520(4) . ?
C24A_1 H24A_1 0.9900 . ?
C24A_1 H24B_1 0.9900 . ?
C25A_1 C26A_1 1.550(5) . ?
C25A_1 H25A_1 0.9900 . ?
C25A_1 H25B_1 0.9900 . ?
C26A_1 H26A_1 0.9800 . ?
C26A_1 H26B_1 0.9800 . ?
C26A_1 H26C_1 0.9800 . ?
C23B_1 C24B_1 1.532(13) . ?
C23B_1 H23C_1 0.9900 . ?
C23B_1 H23D_1 0.9900 . ?
C24B_1 C25B_1 1.521(14) . ?
C24B_1 H24C_1 0.9900 . ?
C24B_1 H24D_1 0.9900 . ?
C25B_1 C26B_1 1.531(15) . ?
C25B_1 H25C_1 0.9900 . ?
C25B_1 H25D_1 0.9900 . ?
C26B_1 H26D_1 0.9800 . ?
C26B_1 H26E_1 0.9800 . ?
C26B_1 H26F_1 0.9800 . ?
C27_1 C28_1 1.502(3) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 O12_2 1.452(3) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C11_2 C12_2 1.393(3) . ?
C11_2 C16_2 1.395(3) . ?
C11_2 C17_2 1.515(3) . ?
C12_2 O12_2 1.391(2) . ?
C12_2 C13_2 1.401(3) . ?
C13_2 C14_2 1.405(3) . ?
C14_2 C15_2 1.397(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.396(3) . ?
C15_2 C21_2 1.526(3) . ?
C16_2 O16_2 1.387(3) . ?
O16_2 C27_2 1.447(3) . ?
C17_2 O18_2 1.211(3) . ?
C17_2 O17_2 1.293(3) . ?
O17_2 H17_2 0.8400 . ?
C21_2 C15_1 1.518(3) 2_655 ?
C21_2 C22_2 1.535(3) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23A_2 1.524(3) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23A_2 C24A_2 1.509(4) . ?
C23A_2 H23A_2 0.9900 . ?
C23A_2 H23B_2 0.9900 . ?
C24A_2 C25A_2 1.514(5) . ?
C24A_2 H24A_2 0.9900 . ?
C24A_2 H24B_2 0.9900 . ?
C25A_2 C26A_2 1.516(5) . ?
C25A_2 H25A_2 0.9900 . ?
C25A_2 H25B_2 0.9900 . ?
C26A_2 H26A_2 0.9800 . ?
C26A_2 H26B_2 0.9800 . ?
C26A_2 H26C_2 0.9800 . ?
C24B_2 C25B_2 1.526(13) . ?
C24B_2 H24C_2 0.9900 . ?
C24B_2 H24D_2 0.9900 . ?
C25B_2 C26B_2 1.540(14) . ?
C25B_2 H25C_2 0.9900 . ?
C25B_2 H25D_2 0.9900 . ?
C26B_2 H26D_2 0.9800 . ?
C26B_2 H26E_2 0.9800 . ?
C26B_2 H26F_2 0.9800 . ?
C27_2 C28_2 1.498(3) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 O16_1 1.444(3) 2_655 ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
N51 C56 1.336(3) . ?
N51 C52 1.337(3) . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(3) . ?
C54 C64 1.482(3) . ?
C55 C56 1.374(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N61 C66 1.335(3) . ?
N61 C62 1.337(3) . ?
C62 C63 1.376(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C65 C66 1.379(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21S C21S O21S 84.5(5) . 2_655 ?
O21S C21S H21A 108.4 . . ?
O21S C21S H21A 148.2 2_655 . ?
O21S C21S H21B 111.5 . . ?
O21S C21S H21B 33.9 2_655 . ?
H21A C21S H21B 116.4 . . ?
O21S C21S H21C 104.3 . . ?
O21S C21S H21C 98.0 2_655 . ?
H21A C21S H21C 106.2 . . ?
H21B C21S H21C 109.2 . . ?
N31A C31A C32A 154.3(8) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N31B C31B C32B 170.6(12) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C11S O11S H11 106.4(19) . . ?
O11S C11S H11A 109.5 . . ?
O11S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
O11S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C12_1 C11_1 C16_1 119.41(19) . . ?
C12_1 C11_1 C17_1 120.43(19) . . ?
C16_1 C11_1 C17_1 120.11(19) . . ?
O12_1 C12_1 C11_1 118.91(19) . . ?
O12_1 C12_1 C13_1 119.59(19) . . ?
C11_1 C12_1 C13_1 121.4(2) . . ?
C12_1 O12_1 C27_1 115.62(16) . . ?
C14_1 C13_1 C12_1 117.55(19) . . ?
C14_1 C13_1 C21_1 123.29(19) . . ?
C12_1 C13_1 C21_1 119.12(19) . . ?
C13_1 C14_1 C15_1 122.98(19) . . ?
C13_1 C14_1 H14_1 118.5 . . ?
C15_1 C14_1 H14_1 118.5 . . ?
C14_1 C15_1 C16_1 117.64(19) . . ?
C14_1 C15_1 C21_2 122.90(19) . 2_655 ?
C16_1 C15_1 C21_2 119.47(18) . 2_655 ?
O16_1 C16_1 C11_1 118.49(18) . . ?
O16_1 C16_1 C15_1 120.36(19) . . ?
C11_1 C16_1 C15_1 120.95(19) . . ?
C16_1 O16_1 C28_2 116.74(17) . 2_655 ?
O18_1 C17_1 O17_1 124.5(2) . . ?
O18_1 C17_1 C11_1 120.2(2) . . ?
O17_1 C17_1 C11_1 115.33(18) . . ?
C17_1 O17_1 H17_1 109.5 . . ?
C13_2 C21_1 C13_1 111.57(16) . . ?
C13_2 C21_1 C22A_1 112.22(18) . . ?
C13_1 C21_1 C22A_1 113.24(18) . . ?
C13_2 C21_1 H21_1 106.4 . . ?
C13_1 C21_1 H21_1 106.4 . . ?
C22A_1 C21_1 H21_1 106.4 . . ?
C21_1 C22A_1 C23A_1 113.2(2) . . ?
C21_1 C22A_1 H22A_1 108.9 . . ?
C23A_1 C22A_1 H22A_1 108.9 . . ?
C21_1 C22A_1 H22B_1 108.9 . . ?
C23A_1 C22A_1 H22B_1 108.9 . . ?
H22A_1 C22A_1 H22B_1 107.8 . . ?
C24A_1 C23A_1 C22A_1 114.5(3) . . ?
C24A_1 C23A_1 H23A_1 108.6 . . ?
C22A_1 C23A_1 H23A_1 108.6 . . ?
C24A_1 C23A_1 H23B_1 108.6 . . ?
C22A_1 C23A_1 H23B_1 108.6 . . ?
H23A_1 C23A_1 H23B_1 107.6 . . ?
C25A_1 C24A_1 C23A_1 112.5(3) . . ?
C25A_1 C24A_1 H24A_1 109.1 . . ?
C23A_1 C24A_1 H24A_1 109.1 . . ?
C25A_1 C24A_1 H24B_1 109.1 . . ?
C23A_1 C24A_1 H24B_1 109.1 . . ?
H24A_1 C24A_1 H24B_1 107.8 . . ?
C24A_1 C25A_1 C26A_1 112.9(3) . . ?
C24A_1 C25A_1 H25A_1 109.0 . . ?
C26A_1 C25A_1 H25A_1 109.0 . . ?
C24A_1 C25A_1 H25B_1 109.0 . . ?
C26A_1 C25A_1 H25B_1 109.0 . . ?
H25A_1 C25A_1 H25B_1 107.8 . . ?
C25A_1 C26A_1 H26A_1 109.5 . . ?
C25A_1 C26A_1 H26B_1 109.5 . . ?
H26A_1 C26A_1 H26B_1 109.5 . . ?
C25A_1 C26A_1 H26C_1 109.5 . . ?
H26A_1 C26A_1 H26C_1 109.5 . . ?
H26B_1 C26A_1 H26C_1 109.5 . . ?
C24B_1 C23B_1 H23C_1 109.3 . . ?
C24B_1 C23B_1 H23D_1 109.3 . . ?
H23C_1 C23B_1 H23D_1 108.0 . . ?
C25B_1 C24B_1 C23B_1 113.7(11) . . ?
C25B_1 C24B_1 H24C_1 108.8 . . ?
C23B_1 C24B_1 H24C_1 108.8 . . ?
C25B_1 C24B_1 H24D_1 108.8 . . ?
C23B_1 C24B_1 H24D_1 108.8 . . ?
H24C_1 C24B_1 H24D_1 107.7 . . ?
C24B_1 C25B_1 C26B_1 114.7(12) . . ?
C24B_1 C25B_1 H25C_1 108.6 . . ?
C26B_1 C25B_1 H25C_1 108.6 . . ?
C24B_1 C25B_1 H25D_1 108.6 . . ?
C26B_1 C25B_1 H25D_1 108.6 . . ?
H25C_1 C25B_1 H25D_1 107.6 . . ?
C25B_1 C26B_1 H26D_1 109.5 . . ?
C25B_1 C26B_1 H26E_1 109.5 . . ?
H26D_1 C26B_1 H26E_1 109.5 . . ?
C25B_1 C26B_1 H26F_1 109.5 . . ?
H26D_1 C26B_1 H26F_1 109.5 . . ?
H26E_1 C26B_1 H26F_1 109.5 . . ?
O12_1 C27_1 C28_1 109.3(2) . . ?
O12_1 C27_1 H27A_1 109.8 . . ?
C28_1 C27_1 H27A_1 109.8 . . ?
O12_1 C27_1 H27B_1 109.8 . . ?
C28_1 C27_1 H27B_1 109.8 . . ?
H27A_1 C27_1 H27B_1 108.3 . . ?
O12_2 C28_1 C27_1 113.70(19) . . ?
O12_2 C28_1 H28A_1 108.8 . . ?
C27_1 C28_1 H28A_1 108.8 . . ?
O12_2 C28_1 H28B_1 108.8 . . ?
C27_1 C28_1 H28B_1 108.8 . . ?
H28A_1 C28_1 H28B_1 107.7 . . ?
C12_2 C11_2 C16_2 119.63(19) . . ?
C12_2 C11_2 C17_2 119.97(19) . . ?
C16_2 C11_2 C17_2 120.4(2) . . ?
O12_2 C12_2 C11_2 118.87(19) . . ?
O12_2 C12_2 C13_2 119.77(19) . . ?
C11_2 C12_2 C13_2 121.29(18) . . ?
C12_2 O12_2 C28_1 114.86(17) . . ?
C12_2 C13_2 C14_2 117.18(19) . . ?
C12_2 C13_2 C21_1 121.46(18) . . ?
C14_2 C13_2 C21_1 121.36(18) . . ?
C15_2 C14_2 C13_2 122.91(19) . . ?
C15_2 C14_2 H14_2 118.5 . . ?
C13_2 C14_2 H14_2 118.5 . . ?
C16_2 C15_2 C14_2 117.80(18) . . ?
C16_2 C15_2 C21_2 120.85(18) . . ?
C14_2 C15_2 C21_2 121.34(18) . . ?
O16_2 C16_2 C11_2 119.30(19) . . ?
O16_2 C16_2 C15_2 119.62(18) . . ?
C11_2 C16_2 C15_2 121.08(19) . . ?
C16_2 O16_2 C27_2 114.40(18) . . ?
O18_2 C17_2 O17_2 124.2(2) . . ?
O18_2 C17_2 C11_2 123.1(2) . . ?
O17_2 C17_2 C11_2 112.7(2) . . ?
C17_2 O17_2 H17_2 109.5 . . ?
C15_1 C21_2 C15_2 110.36(16) 2_655 . ?
C15_1 C21_2 C22_2 113.50(17) 2_655 . ?
C15_2 C21_2 C22_2 112.10(17) . . ?
C15_1 C21_2 H21_2 106.8 2_655 . ?
C15_2 C21_2 H21_2 106.8 . . ?
C22_2 C21_2 H21_2 106.8 . . ?
C23A_2 C22_2 C21_2 112.97(18) . . ?
C23A_2 C22_2 H22A_2 109.0 . . ?
C21_2 C22_2 H22A_2 109.0 . . ?
C23A_2 C22_2 H22B_2 109.0 . . ?
C21_2 C22_2 H22B_2 109.0 . . ?
H22A_2 C22_2 H22B_2 107.8 . . ?
C24A_2 C23A_2 C22_2 112.2(2) . . ?
C24A_2 C23A_2 H23A_2 109.2 . . ?
C22_2 C23A_2 H23A_2 109.2 . . ?
C24A_2 C23A_2 H23B_2 109.2 . . ?
C22_2 C23A_2 H23B_2 109.2 . . ?
H23A_2 C23A_2 H23B_2 107.9 . . ?
C23A_2 C24A_2 C25A_2 113.1(3) . . ?
C23A_2 C24A_2 H24A_2 108.9 . . ?
C25A_2 C24A_2 H24A_2 109.0 . . ?
C23A_2 C24A_2 H24B_2 108.9 . . ?
C25A_2 C24A_2 H24B_2 109.0 . . ?
H24A_2 C24A_2 H24B_2 107.8 . . ?
C24A_2 C25A_2 C26A_2 113.8(3) . . ?
C24A_2 C25A_2 H25A_2 108.8 . . ?
C26A_2 C25A_2 H25A_2 108.8 . . ?
C24A_2 C25A_2 H25B_2 108.8 . . ?
C26A_2 C25A_2 H25B_2 108.8 . . ?
H25A_2 C25A_2 H25B_2 107.7 . . ?
C25A_2 C26A_2 H26A_2 109.5 . . ?
C25A_2 C26A_2 H26B_2 109.5 . . ?
H26A_2 C26A_2 H26B_2 109.5 . . ?
C25A_2 C26A_2 H26C_2 109.5 . . ?
H26A_2 C26A_2 H26C_2 109.5 . . ?
H26B_2 C26A_2 H26C_2 109.5 . . ?
C25B_2 C24B_2 H24C_2 108.8 . . ?
C25B_2 C24B_2 H24D_2 108.8 . . ?
H24C_2 C24B_2 H24D_2 107.7 . . ?
C24B_2 C25B_2 C26B_2 115.2(10) . . ?
C24B_2 C25B_2 H25C_2 108.5 . . ?
C26B_2 C25B_2 H25C_2 108.5 . . ?
C24B_2 C25B_2 H25D_2 108.5 . . ?
C26B_2 C25B_2 H25D_2 108.5 . . ?
H25C_2 C25B_2 H25D_2 107.5 . . ?
C25B_2 C26B_2 H26D_2 109.5 . . ?
C25B_2 C26B_2 H26E_2 109.5 . . ?
H26D_2 C26B_2 H26E_2 109.5 . . ?
C25B_2 C26B_2 H26F_2 109.5 . . ?
H26D_2 C26B_2 H26F_2 109.5 . . ?
H26E_2 C26B_2 H26F_2 109.5 . . ?
O16_2 C27_2 C28_2 113.72(18) . . ?
O16_2 C27_2 H27A_2 108.8 . . ?
C28_2 C27_2 H27A_2 108.8 . . ?
O16_2 C27_2 H27B_2 108.8 . . ?
C28_2 C27_2 H27B_2 108.8 . . ?
H27A_2 C27_2 H27B_2 107.7 . . ?
O16_1 C28_2 C27_2 109.1(2) 2_655 . ?
O16_1 C28_2 H28A_2 109.9 2_655 . ?
C27_2 C28_2 H28A_2 109.9 . . ?
O16_1 C28_2 H28B_2 109.9 2_655 . ?
C27_2 C28_2 H28B_2 109.9 . . ?
H28A_2 C28_2 H28B_2 108.3 . . ?
C56 N51 C52 118.8(2) . . ?
N51 C52 C53 122.1(2) . . ?
N51 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C54 119.5(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 117.4(2) . . ?
C55 C54 C64 120.7(2) . . ?
C53 C54 C64 121.9(2) . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
N51 C56 C55 122.4(2) . . ?
N51 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C66 N61 C62 116.7(2) . . ?
N61 C62 C63 123.7(2) . . ?
N61 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
C62 C63 C64 119.6(2) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 116.7(2) . . ?
C65 C64 C54 122.0(2) . . ?
C63 C64 C54 121.2(2) . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
N61 C66 C65 123.5(2) . . ?
N61 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16_1 C11_1 C12_1 O12_1 -175.08(18) . . . . ?
C17_1 C11_1 C12_1 O12_1 7.6(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 1.7(3) . . . . ?
C17_1 C11_1 C12_1 C13_1 -175.62(19) . . . . ?
C11_1 C12_1 O12_1 C27_1 -94.0(2) . . . . ?
C13_1 C12_1 O12_1 C27_1 89.1(2) . . . . ?
O12_1 C12_1 C13_1 C14_1 176.77(18) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.0(3) . . . . ?
O12_1 C12_1 C13_1 C21_1 -1.0(3) . . . . ?
C11_1 C12_1 C13_1 C21_1 -177.83(18) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.6(3) . . . . ?
C21_1 C13_1 C14_1 C15_1 176.06(18) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.5(3) . . . . ?
C13_1 C14_1 C15_1 C21_2 -178.16(18) . . . 2_655 ?
C12_1 C11_1 C16_1 O16_1 173.05(18) . . . . ?
C17_1 C11_1 C16_1 O16_1 -9.6(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 -1.9(3) . . . . ?
C17_1 C11_1 C16_1 C15_1 175.50(19) . . . . ?
C14_1 C15_1 C16_1 O16_1 -174.54(17) . . . . ?
C21_2 C15_1 C16_1 O16_1 5.2(3) 2_655 . . . ?
C14_1 C15_1 C16_1 C11_1 0.3(3) . . . . ?
C21_2 C15_1 C16_1 C11_1 179.97(18) 2_655 . . . ?
C11_1 C16_1 O16_1 C28_2 94.0(2) . . . 2_655 ?
C15_1 C16_1 O16_1 C28_2 -91.0(2) . . . 2_655 ?
C12_1 C11_1 C17_1 O18_1 107.7(3) . . . . ?
C16_1 C11_1 C17_1 O18_1 -69.6(3) . . . . ?
C12_1 C11_1 C17_1 O17_1 -72.3(3) . . . . ?
C16_1 C11_1 C17_1 O17_1 110.4(2) . . . . ?
C14_1 C13_1 C21_1 C13_2 97.7(2) . . . . ?
C12_1 C13_1 C21_1 C13_2 -84.6(2) . . . . ?
C14_1 C13_1 C21_1 C22A_1 -30.1(3) . . . . ?
C12_1 C13_1 C21_1 C22A_1 147.62(19) . . . . ?
C13_2 C21_1 C22A_1 C23A_1 52.5(3) . . . . ?
C13_1 C21_1 C22A_1 C23A_1 179.9(2) . . . . ?
C21_1 C22A_1 C23A_1 C24A_1 163.8(2) . . . . ?
C22A_1 C23A_1 C24A_1 C25A_1 -79.9(3) . . . . ?
C23A_1 C24A_1 C25A_1 C26A_1 -178.4(3) . . . . ?
C23B_1 C24B_1 C25B_1 C26B_1 -173.3(14) . . . . ?
C12_1 O12_1 C27_1 C28_1 -138.10(19) . . . . ?
O12_1 C27_1 C28_1 O12_2 64.6(2) . . . . ?
C16_2 C11_2 C12_2 O12_2 -179.15(19) . . . . ?
C17_2 C11_2 C12_2 O12_2 1.8(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 3.8(3) . . . . ?
C17_2 C11_2 C12_2 C13_2 -175.3(2) . . . . ?
C11_2 C12_2 O12_2 C28_1 82.2(2) . . . . ?
C13_2 C12_2 O12_2 C28_1 -100.6(2) . . . . ?
C27_1 C28_1 O12_2 C12_2 51.9(3) . . . . ?
O12_2 C12_2 C13_2 C14_2 179.41(18) . . . . ?
C11_2 C12_2 C13_2 C14_2 -3.5(3) . . . . ?
O12_2 C12_2 C13_2 C21_1 -1.2(3) . . . . ?
C11_2 C12_2 C13_2 C21_1 175.86(19) . . . . ?
C13_1 C21_1 C13_2 C12_2 108.4(2) . . . . ?
C22A_1 C21_1 C13_2 C12_2 -123.3(2) . . . . ?
C13_1 C21_1 C13_2 C14_2 -72.3(2) . . . . ?
C22A_1 C21_1 C13_2 C14_2 56.0(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 1.0(3) . . . . ?
C21_1 C13_2 C14_2 C15_2 -178.40(18) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.3(3) . . . . ?
C13_2 C14_2 C15_2 C21_2 -177.88(18) . . . . ?
C12_2 C11_2 C16_2 O16_2 179.21(19) . . . . ?
C17_2 C11_2 C16_2 O16_2 -1.7(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 -1.4(3) . . . . ?
C17_2 C11_2 C16_2 C15_2 177.7(2) . . . . ?
C14_2 C15_2 C16_2 O16_2 178.33(18) . . . . ?
C21_2 C15_2 C16_2 O16_2 -2.5(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 -1.1(3) . . . . ?
C21_2 C15_2 C16_2 C11_2 178.07(19) . . . . ?
C11_2 C16_2 O16_2 C27_2 -76.5(2) . . . . ?
C15_2 C16_2 O16_2 C27_2 104.1(2) . . . . ?
C12_2 C11_2 C17_2 O18_2 -82.8(3) . . . . ?
C16_2 C11_2 C17_2 O18_2 98.1(3) . . . . ?
C12_2 C11_2 C17_2 O17_2 96.2(3) . . . . ?
C16_2 C11_2 C17_2 O17_2 -82.9(3) . . . . ?
C16_2 C15_2 C21_2 C15_1 -107.2(2) . . . 2_655 ?
C14_2 C15_2 C21_2 C15_1 71.9(2) . . . 2_655 ?
C16_2 C15_2 C21_2 C22_2 125.2(2) . . . . ?
C14_2 C15_2 C21_2 C22_2 -55.7(3) . . . . ?
C15_1 C21_2 C22_2 C23A_2 169.77(18) 2_655 . . . ?
C15_2 C21_2 C22_2 C23A_2 -64.3(2) . . . . ?
C21_2 C22_2 C23A_2 C24A_2 -173.9(2) . . . . ?
C22_2 C23A_2 C24A_2 C25A_2 -174.7(3) . . . . ?
C23A_2 C24A_2 C25A_2 C26A_2 69.2(4) . . . . ?
C16_2 O16_2 C27_2 C28_2 -48.7(3) . . . . ?
O16_2 C27_2 C28_2 O16_1 -66.0(2) . . . 2_655 ?
C56 N51 C52 C53 0.0(4) . . . . ?
N51 C52 C53 C54 0.1(4) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C52 C53 C54 C64 -179.7(2) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C64 C54 C55 C56 179.6(2) . . . . ?
C52 N51 C56 C55 -0.1(4) . . . . ?
C54 C55 C56 N51 0.2(4) . . . . ?
C66 N61 C62 C63 -1.4(4) . . . . ?
N61 C62 C63 C64 -0.6(4) . . . . ?
C62 C63 C64 C65 2.2(4) . . . . ?
C62 C63 C64 C54 -178.4(2) . . . . ?
C55 C54 C64 C65 152.2(3) . . . . ?
C53 C54 C64 C65 -28.1(4) . . . . ?
C55 C54 C64 C63 -27.2(4) . . . . ?
C53 C54 C64 C63 152.5(3) . . . . ?
C63 C64 C65 C66 -1.8(5) . . . . ?
C54 C64 C65 C66 178.8(3) . . . . ?
C62 N61 C66 C65 1.8(5) . . . . ?
C64 C65 C66 N61 -0.2(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17_1 H17_1 N51 0.84 1.71 2.544(3) 171.8 .
O11S H11 N61 1.06(4) 1.66(4) 2.715(3) 173(3) .
O17_2 H17_2 O11S 0.84 1.74 2.575(3) 169.7 6_556

_refine_diff_density_max         1.140
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

