# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014


data_pc0801m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
CVT-53-B2 bromo pentyl ethylene cavitand
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C56 H68 Br4 O8)2 (C2 H3 N1)5
;
_chemical_formula_sum            'C122 H151 Br8 N5 O16'
_chemical_formula_weight         2582.76

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9430(6)
_cell_length_b                   17.0436(7)
_cell_length_c                   26.1853(11)
_cell_angle_alpha                101.948(2)
_cell_angle_beta                 97.566(2)
_cell_angle_gamma                111.014(2)
_cell_volume                     5933.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9610
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      33.18

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136124
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         33.14
_reflns_number_total             44792
_reflns_number_gt                36074
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         44792
_refine_ls_number_parameters     1368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.82661(13) 0.19794(11) 0.54525(7) 0.0324(3) Uani 1 1 d . . .
C1 C 0.84162(15) 0.14726(13) 0.56303(9) 0.0321(4) Uani 1 1 d . . .
C2 C 0.8585(3) 0.0814(2) 0.58667(15) 0.0634(8) Uani 1 1 d . . .
H2A H 0.8677 0.0381 0.5592 0.095 Uiso 1 1 calc R . .
H2B H 0.8016 0.0522 0.6007 0.095 Uiso 1 1 calc R . .
H2C H 0.9175 0.1099 0.6159 0.095 Uiso 1 1 calc R . .
N2 N 0.5049(2) 0.45528(16) 0.43507(10) 0.0550(6) Uani 1 1 d . . .
C3 C 0.54278(15) 0.41236(13) 0.44682(8) 0.0312(4) Uani 1 1 d . . .
C4 C 0.59196(14) 0.35796(12) 0.46232(9) 0.0300(4) Uani 1 1 d . . .
H4A H 0.5692 0.3030 0.4340 0.045 Uiso 1 1 calc R . .
H4B H 0.5764 0.3453 0.4957 0.045 Uiso 1 1 calc R . .
H4C H 0.6633 0.3890 0.4677 0.045 Uiso 1 1 calc R . .
N3 N 0.20687(13) 0.23737(11) -0.06122(8) 0.0344(4) Uani 1 1 d . . .
C5 C 0.13642(18) 0.20099(15) -0.09226(9) 0.0385(5) Uani 1 1 d . . .
C6 C 0.0408(3) 0.1494(3) -0.12950(16) 0.0927(14) Uani 1 1 d . . .
H6A H -0.0087 0.1258 -0.1095 0.139 Uiso 1 1 calc R . .
H6B H 0.0454 0.1012 -0.1554 0.139 Uiso 1 1 calc R . .
H6C H 0.0218 0.1868 -0.1486 0.139 Uiso 1 1 calc R . .
N4 N 0.1096(6) 0.1126(4) -0.2496(3) 0.198(3) Uani 1 1 d . . .
C7 C 0.1813(5) 0.1730(3) -0.2410(3) 0.120(2) Uani 1 1 d . . .
C8 C 0.2711(4) 0.2495(4) -0.2331(4) 0.232(6) Uani 1 1 d . . .
H8A H 0.2956 0.2798 -0.1948 0.349 Uiso 1 1 calc R . .
H8B H 0.2575 0.2889 -0.2524 0.349 Uiso 1 1 calc R . .
H8C H 0.3208 0.2315 -0.2467 0.349 Uiso 1 1 calc R . .
N5 N 0.4484(3) 0.2827(2) 0.24469(10) 0.0870(12) Uani 1 1 d . . .
C9 C 0.4149(2) 0.28298(16) 0.20303(9) 0.0413(5) Uani 1 1 d . . .
C10 C 0.37273(15) 0.28325(14) 0.15032(8) 0.0339(4) Uani 1 1 d . . .
H10A H 0.3675 0.2308 0.1240 0.051 Uiso 1 1 calc R . .
H10B H 0.4149 0.3355 0.1416 0.051 Uiso 1 1 calc R . .
H10C H 0.3071 0.2836 0.1495 0.051 Uiso 1 1 calc R . .
Br1_1 Br 0.258438(11) 0.169306(10) 0.447749(7) 0.02024(3) Uani 1 1 d . . .
C11_1 C 0.38052(10) 0.16325(9) 0.47063(6) 0.0148(2) Uani 1 1 d . . .
C12_1 C 0.43012(10) 0.20214(9) 0.52414(6) 0.0137(2) Uani 1 1 d . . .
O12_1 O 0.38772(8) 0.23954(7) 0.55991(4) 0.01569(19) Uani 1 1 d . . .
C13_1 C 0.51961(10) 0.19673(9) 0.54237(6) 0.0126(2) Uani 1 1 d . . .
C14_1 C 0.55765(10) 0.15386(9) 0.50537(6) 0.0131(2) Uani 1 1 d . . .
H14_1 H 0.6193 0.1515 0.5172 0.016 Uiso 1 1 calc R . .
C15_1 C 0.50887(10) 0.11420(9) 0.45150(6) 0.0128(2) Uani 1 1 d . . .
C16_1 C 0.41852(10) 0.11940(9) 0.43435(6) 0.0143(2) Uani 1 1 d . . .
O16_1 O 0.36603(8) 0.07779(7) 0.38224(4) 0.0169(2) Uani 1 1 d . . .
C21_1 C 0.55001(10) 0.06707(9) 0.41123(6) 0.0135(2) Uani 1 1 d . . .
H21_1 H 0.4930 0.0171 0.3853 0.016 Uiso 1 1 calc R . .
C22_1 C 0.61849(11) 0.02892(9) 0.43666(6) 0.0150(2) Uani 1 1 d . . .
H22A_1 H 0.6781 0.0775 0.4605 0.018 Uiso 1 1 calc R . .
H22B_1 H 0.5843 -0.0071 0.4589 0.018 Uiso 1 1 calc R . .
C23_1 C 0.64923(12) -0.02696(10) 0.39492(7) 0.0186(3) Uani 1 1 d . . .
H23A_1 H 0.6718 0.0053 0.3685 0.022 Uiso 1 1 calc R . .
H23B_1 H 0.5912 -0.0813 0.3756 0.022 Uiso 1 1 calc R . .
C24_1 C 0.73118(12) -0.05106(11) 0.41913(7) 0.0215(3) Uani 1 1 d . . .
H24A_1 H 0.7921 0.0027 0.4341 0.026 Uiso 1 1 calc R . .
H24B_1 H 0.7125 -0.0759 0.4490 0.026 Uiso 1 1 calc R . .
C25_1 C 0.75207(15) -0.11684(12) 0.37858(9) 0.0288(4) Uani 1 1 d . . .
H25A_1 H 0.7741 -0.0908 0.3496 0.035 Uiso 1 1 calc R . .
H25B_1 H 0.6904 -0.1694 0.3623 0.035 Uiso 1 1 calc R . .
C26_1 C 0.83041(18) -0.14444(16) 0.40337(11) 0.0421(5) Uani 1 1 d . . .
H26A_1 H 0.8921 -0.0929 0.4191 0.063 Uiso 1 1 calc R . .
H26B_1 H 0.8411 -0.1863 0.3756 0.063 Uiso 1 1 calc R . .
H26C_1 H 0.8083 -0.1719 0.4314 0.063 Uiso 1 1 calc R . .
C27_1 C 0.38485(12) 0.13160(10) 0.34584(6) 0.0184(3) Uani 1 1 d . . .
H27A_1 H 0.4462 0.1845 0.3621 0.022 Uiso 1 1 calc R . .
H27B_1 H 0.3301 0.1504 0.3387 0.022 Uiso 1 1 calc R . .
C28_1 C 0.39464(12) 0.08018(10) 0.29406(6) 0.0194(3) Uani 1 1 d . . .
H28A_1 H 0.3316 0.0293 0.2773 0.023 Uiso 1 1 calc R . .
H28B_1 H 0.4071 0.1175 0.2692 0.023 Uiso 1 1 calc R . .
Br2_2 Br 0.574907(12) 0.137752(10) 0.221477(6) 0.02099(3) Uani 1 1 d . . .
C11_2 C 0.61942(11) 0.16657(10) 0.29646(6) 0.0162(3) Uani 1 1 d . . .
C12_2 C 0.56418(11) 0.11492(9) 0.32559(6) 0.0152(2) Uani 1 1 d . . .
O12_2 O 0.47281(8) 0.04931(7) 0.30093(4) 0.0169(2) Uani 1 1 d . . .
C13_2 C 0.60336(10) 0.12750(9) 0.37956(6) 0.0132(2) Uani 1 1 d . . .
C14_2 C 0.69570(10) 0.19437(9) 0.40333(6) 0.0138(2) Uani 1 1 d . . .
H14_2 H 0.7220 0.2038 0.4402 0.017 Uiso 1 1 calc R . .
C15_2 C 0.75117(10) 0.24796(9) 0.37561(6) 0.0140(2) Uani 1 1 d . . .
C16_2 C 0.71115(11) 0.23456(9) 0.32160(6) 0.0157(3) Uani 1 1 d . . .
O16_2 O 0.76353(8) 0.28687(7) 0.29298(5) 0.0189(2) Uani 1 1 d . . .
C21_2 C 0.85419(10) 0.31647(9) 0.40386(6) 0.0144(2) Uani 1 1 d . . .
H21_2 H 0.8864 0.3397 0.3759 0.017 Uiso 1 1 calc R . .
C22_2 C 0.91727(11) 0.27512(10) 0.43039(6) 0.0171(3) Uani 1 1 d . . .
H22A_2 H 0.9820 0.3218 0.4500 0.021 Uiso 1 1 calc R . .
H22B_2 H 0.8847 0.2489 0.4569 0.021 Uiso 1 1 calc R . .
C23_2 C 0.93390(13) 0.20511(12) 0.39095(7) 0.0238(3) Uani 1 1 d . . .
H23A_2 H 0.9689 0.2315 0.3652 0.029 Uiso 1 1 calc R . .
H23B_2 H 0.8694 0.1589 0.3705 0.029 Uiso 1 1 calc R . .
C24_2 C 0.99423(14) 0.16386(12) 0.41949(8) 0.0258(3) Uani 1 1 d . . .
H24A_2 H 1.0629 0.2074 0.4332 0.031 Uiso 1 1 calc R . .
H24B_2 H 0.9675 0.1503 0.4507 0.031 Uiso 1 1 calc R . .
C25_2 C 0.99497(15) 0.08036(12) 0.38431(10) 0.0333(4) Uani 1 1 d . . .
H25A_2 H 1.0289 0.0551 0.4070 0.040 Uiso 1 1 calc R . .
H25B_2 H 0.9262 0.0374 0.3697 0.040 Uiso 1 1 calc R . .
C26_2 C 1.04456(16) 0.09360(15) 0.33822(8) 0.0351(4) Uani 1 1 d . . .
H26A_2 H 1.0110 0.1179 0.3151 0.053 Uiso 1 1 calc R . .
H26B_2 H 1.0412 0.0374 0.3174 0.053 Uiso 1 1 calc R . .
H26C_2 H 1.1136 0.1342 0.3522 0.053 Uiso 1 1 calc R . .
C27_2 C 0.72925(13) 0.35346(10) 0.28482(6) 0.0213(3) Uani 1 1 d . . .
H27A_2 H 0.6627 0.3249 0.2609 0.026 Uiso 1 1 calc R . .
H27B_2 H 0.7735 0.3908 0.2665 0.026 Uiso 1 1 calc R . .
C28_2 C 0.72502(12) 0.41058(10) 0.33613(6) 0.0191(3) Uani 1 1 d . . .
H28A_2 H 0.7012 0.4549 0.3282 0.023 Uiso 1 1 calc R . .
H28B_2 H 0.6791 0.3746 0.3543 0.023 Uiso 1 1 calc R . .
Br3_3 Br 0.815020(12) 0.621808(10) 0.432666(7) 0.02014(3) Uani 1 1 d . . .
C11_3 C 0.82739(11) 0.53005(9) 0.45902(6) 0.0148(2) Uani 1 1 d . . .
C12_3 C 0.82957(10) 0.45761(9) 0.42356(6) 0.0145(2) Uani 1 1 d . . .
O12_3 O 0.82239(8) 0.45287(7) 0.37008(4) 0.0170(2) Uani 1 1 d . . .
C13_3 C 0.84772(10) 0.39275(9) 0.44321(6) 0.0136(2) Uani 1 1 d . . .
C14_3 C 0.86062(10) 0.40209(9) 0.49825(6) 0.0136(2) Uani 1 1 d . . .
H14_3 H 0.8724 0.3583 0.5119 0.016 Uiso 1 1 calc R . .
C15_3 C 0.85684(10) 0.47322(9) 0.53398(6) 0.0131(2) Uani 1 1 d . . .
C16_3 C 0.83918(10) 0.53765(9) 0.51363(6) 0.0141(2) Uani 1 1 d . . .
O16_3 O 0.84039(8) 0.61099(7) 0.54822(4) 0.0162(2) Uani 1 1 d . . .
C21_3 C 0.87442(10) 0.48539(9) 0.59435(6) 0.0134(2) Uani 1 1 d . . .
H21_3 H 0.9088 0.5496 0.6120 0.016 Uiso 1 1 calc R . .
C22_3 C 0.94147(10) 0.44218(10) 0.61419(6) 0.0149(2) Uani 1 1 d . . .
H22A_3 H 0.9038 0.3781 0.6046 0.018 Uiso 1 1 calc R . .
H22B_3 H 0.9971 0.4537 0.5961 0.018 Uiso 1 1 calc R . .
C23_3 C 0.98150(11) 0.47705(10) 0.67486(6) 0.0181(3) Uani 1 1 d . . .
H23A_3 H 0.9255 0.4698 0.6925 0.022 Uiso 1 1 calc R . .
H23B_3 H 1.0227 0.5404 0.6838 0.022 Uiso 1 1 calc R . .
C24_3 C 1.04286(12) 0.43145(11) 0.69744(7) 0.0203(3) Uani 1 1 d . . .
H24A_3 H 1.0929 0.4312 0.6761 0.024 Uiso 1 1 calc R . .
H24B_3 H 1.0782 0.4658 0.7347 0.024 Uiso 1 1 calc R . .
C25_3 C 0.98312(14) 0.33808(12) 0.69726(8) 0.0290(4) Uani 1 1 d . . .
H25A_3 H 0.9439 0.3044 0.6605 0.035 Uiso 1 1 calc R . .
H25B_3 H 0.9368 0.3383 0.7210 0.035 Uiso 1 1 calc R . .
C26_3 C 1.04779(18) 0.29288(15) 0.71604(10) 0.0385(5) Uani 1 1 d . . .
H26A_3 H 1.0939 0.2925 0.6927 0.058 Uiso 1 1 calc R . .
H26B_3 H 1.0063 0.2326 0.7145 0.058 Uiso 1 1 calc R . .
H26C_3 H 1.0847 0.3245 0.7530 0.058 Uiso 1 1 calc R . .
C27_3 C 0.74670(11) 0.60550(10) 0.55932(6) 0.0169(3) Uani 1 1 d . . .
H27A_3 H 0.6998 0.5436 0.5493 0.020 Uiso 1 1 calc R . .
H27B_3 H 0.7192 0.6368 0.5381 0.020 Uiso 1 1 calc R . .
C28_3 C 0.76177(12) 0.64621(10) 0.61813(6) 0.0182(3) Uani 1 1 d . . .
H28A_3 H 0.8088 0.7080 0.6274 0.022 Uiso 1 1 calc R . .
H28B_3 H 0.6984 0.6455 0.6257 0.022 Uiso 1 1 calc R . .
Br4_4 Br 0.618763(11) 0.562757(9) 0.700824(6) 0.01725(3) Uani 1 1 d . . .
C11_4 C 0.65584(10) 0.48214(9) 0.65696(6) 0.0133(2) Uani 1 1 d . . .
C12_4 C 0.74325(10) 0.51298(9) 0.63970(6) 0.0133(2) Uani 1 1 d . . .
O12_4 O 0.79875(8) 0.60178(6) 0.65162(4) 0.01558(19) Uani 1 1 d . . .
C13_4 C 0.77695(10) 0.45400(9) 0.61163(6) 0.0122(2) Uani 1 1 d . . .
C14_4 C 0.71886(10) 0.36466(9) 0.60041(6) 0.0123(2) Uani 1 1 d . . .
H14_4 H 0.7412 0.3241 0.5815 0.015 Uiso 1 1 calc R . .
C15_4 C 0.62963(10) 0.33227(9) 0.61568(5) 0.0117(2) Uani 1 1 d . . .
C16_4 C 0.59747(10) 0.39257(9) 0.64397(6) 0.0124(2) Uani 1 1 d . . .
O16_4 O 0.50963(8) 0.36315(7) 0.65973(4) 0.01476(19) Uani 1 1 d . . .
C21_4 C 0.56877(10) 0.23392(9) 0.60171(6) 0.0120(2) Uani 1 1 d . . .
H21_4 H 0.5150 0.2254 0.6217 0.014 Uiso 1 1 calc R . .
C22_4 C 0.62948(11) 0.18480(9) 0.62056(6) 0.0140(2) Uani 1 1 d . . .
H22A_4 H 0.5932 0.1214 0.6031 0.017 Uiso 1 1 calc R . .
H22B_4 H 0.6925 0.2041 0.6091 0.017 Uiso 1 1 calc R . .
C23_4 C 0.65094(12) 0.19980(10) 0.68108(6) 0.0184(3) Uani 1 1 d . . .
H23A_4 H 0.5888 0.1717 0.6919 0.022 Uiso 1 1 calc R . .
H23B_4 H 0.6772 0.2633 0.6987 0.022 Uiso 1 1 calc R . .
C24_4 C 0.72464(12) 0.16333(10) 0.70023(7) 0.0197(3) Uani 1 1 d . . .
H24A_4 H 0.7009 0.1009 0.6803 0.024 Uiso 1 1 calc R . .
H24B_4 H 0.7884 0.1948 0.6919 0.024 Uiso 1 1 calc R . .
C25_4 C 0.74039(14) 0.17157(12) 0.76013(7) 0.0264(3) Uani 1 1 d . . .
H25A_4 H 0.7493 0.2312 0.7795 0.032 Uiso 1 1 calc R . .
H25B_4 H 0.6807 0.1297 0.7672 0.032 Uiso 1 1 calc R . .
C26_4 C 0.82902(15) 0.15422(14) 0.78200(9) 0.0340(4) Uani 1 1 d . . .
H26A_4 H 0.8230 0.0969 0.7613 0.051 Uiso 1 1 calc R . .
H26B_4 H 0.8317 0.1550 0.8197 0.051 Uiso 1 1 calc R . .
H26C_4 H 0.8893 0.1996 0.7790 0.051 Uiso 1 1 calc R . .
C27_4 C 0.42988(11) 0.37306(10) 0.62747(6) 0.0174(3) Uani 1 1 d . . .
H27A_4 H 0.4442 0.4361 0.6336 0.021 Uiso 1 1 calc R . .
H27B_4 H 0.3684 0.3457 0.6391 0.021 Uiso 1 1 calc R . .
C28_4 C 0.41457(11) 0.33235(10) 0.56856(6) 0.0168(3) Uani 1 1 d . . .
H28A_4 H 0.3617 0.3430 0.5479 0.020 Uiso 1 1 calc R . .
H28B_4 H 0.4758 0.3585 0.5564 0.020 Uiso 1 1 calc R . .
Br5_5 Br 0.133772(14) 0.072021(11) 0.216488(7) 0.02340(4) Uani 1 1 d . . .
C11_5 C 0.13430(11) 0.09913(10) 0.15014(6) 0.0165(3) Uani 1 1 d . . .
C12_5 C 0.16738(11) 0.05529(9) 0.11065(6) 0.0152(2) Uani 1 1 d . . .
O12_5 O 0.19385(8) -0.01173(7) 0.11860(5) 0.0175(2) Uani 1 1 d . . .
C13_5 C 0.16879(10) 0.07577(9) 0.06161(6) 0.0138(2) Uani 1 1 d . . .
C14_5 C 0.13492(10) 0.13981(9) 0.05348(6) 0.0137(2) Uani 1 1 d . . .
H14_5 H 0.1360 0.1546 0.0205 0.016 Uiso 1 1 calc R . .
C15_5 C 0.09962(10) 0.18278(9) 0.09205(6) 0.0137(2) Uani 1 1 d . . .
C16_5 C 0.10025(11) 0.16245(9) 0.14117(6) 0.0151(2) Uani 1 1 d . . .
O16_5 O 0.06081(8) 0.20009(7) 0.17865(4) 0.0174(2) Uani 1 1 d . . .
C21_5 C 0.05807(10) 0.24942(9) 0.08247(6) 0.0141(2) Uani 1 1 d . . .
H21_5 H 0.0051 0.2442 0.1029 0.017 Uiso 1 1 calc R . .
C22_5 C 0.01040(11) 0.23199(10) 0.02343(6) 0.0164(3) Uani 1 1 d . . .
H22A_5 H 0.0626 0.2480 0.0032 0.020 Uiso 1 1 calc R . .
H22B_5 H -0.0308 0.1688 0.0083 0.020 Uiso 1 1 calc R . .
C23_5 C -0.05272(14) 0.28341(12) 0.01653(7) 0.0251(3) Uani 1 1 d . . .
H23A_5 H -0.0122 0.3463 0.0337 0.030 Uiso 1 1 calc R . .
H23B_5 H -0.1069 0.2649 0.0352 0.030 Uiso 1 1 calc R . .
C24_5 C -0.09643(14) 0.27154(12) -0.04177(7) 0.0246(3) Uani 1 1 d . . .
H24A_5 H -0.0424 0.2945 -0.0599 0.030 Uiso 1 1 calc R . .
H24B_5 H -0.1329 0.2084 -0.0598 0.030 Uiso 1 1 calc R . .
C25_5 C -0.16539(19) 0.31782(17) -0.04777(9) 0.0413(5) Uani 1 1 d . . .
H25A_5 H -0.2212 0.2923 -0.0314 0.050 Uiso 1 1 calc R . .
H25B_5 H -0.1298 0.3802 -0.0275 0.050 Uiso 1 1 calc R . .
C26_5 C -0.20587(18) 0.31249(15) -0.10488(9) 0.0395(5) Uani 1 1 d . . .
H26A_5 H -0.1514 0.3388 -0.1214 0.059 Uiso 1 1 calc R . .
H26B_5 H -0.2493 0.3440 -0.1053 0.059 Uiso 1 1 calc R . .
H26C_5 H -0.2432 0.2511 -0.1251 0.059 Uiso 1 1 calc R . .
C27_5 C 0.12821(12) 0.28019(10) 0.21721(6) 0.0190(3) Uani 1 1 d . . .
H27A_5 H 0.1892 0.3045 0.2045 0.023 Uiso 1 1 calc R . .
H27B_5 H 0.1459 0.2686 0.2518 0.023 Uiso 1 1 calc R . .
C28_5 C 0.08058(13) 0.34509(10) 0.22469(6) 0.0200(3) Uani 1 1 d . . .
H28A_5 H 0.0199 0.3200 0.2376 0.024 Uiso 1 1 calc R . .
H28B_5 H 0.1259 0.3987 0.2527 0.024 Uiso 1 1 calc R . .
Br6_6 Br 0.189533(12) 0.561715(10) 0.228941(6) 0.01894(3) Uani 1 1 d . . .
C11_6 C 0.20288(11) 0.48366(9) 0.17060(6) 0.0150(2) Uani 1 1 d . . .
C12_6 C 0.13223(11) 0.39782(9) 0.15174(6) 0.0152(2) Uani 1 1 d . . .
O12_6 O 0.05570(8) 0.36849(7) 0.17632(4) 0.0172(2) Uani 1 1 d . . .
C13_6 C 0.13685(10) 0.34240(9) 0.10545(6) 0.0138(2) Uani 1 1 d . . .
C14_6 C 0.21343(11) 0.37468(9) 0.08026(6) 0.0142(2) Uani 1 1 d . . .
H14_6 H 0.2171 0.3370 0.0491 0.017 Uiso 1 1 calc R . .
C15_6 C 0.28508(11) 0.46025(9) 0.09890(6) 0.0144(2) Uani 1 1 d . . .
C16_6 C 0.28001(11) 0.51469(9) 0.14535(6) 0.0151(2) Uani 1 1 d . . .
O16_6 O 0.34784(8) 0.60016(7) 0.16411(4) 0.0173(2) Uani 1 1 d . . .
C21_6 C 0.36408(11) 0.49389(9) 0.06800(6) 0.0152(2) Uani 1 1 d . . .
H21_6 H 0.3957 0.5590 0.0820 0.018 Uiso 1 1 calc R . .
C22_6 C 0.31814(11) 0.47125(10) 0.00775(6) 0.0166(3) Uani 1 1 d . . .
H22A_6 H 0.3716 0.4925 -0.0110 0.020 Uiso 1 1 calc R . .
H22B_6 H 0.2860 0.4069 -0.0066 0.020 Uiso 1 1 calc R . .
C23_6 C 0.24289(12) 0.50947(10) -0.00525(6) 0.0191(3) Uani 1 1 d . . .
H23A_6 H 0.2773 0.5732 0.0002 0.023 Uiso 1 1 calc R . .
H23B_6 H 0.1978 0.5004 0.0195 0.023 Uiso 1 1 calc R . .
C24_6 C 0.18336(13) 0.46710(11) -0.06285(7) 0.0223(3) Uani 1 1 d . . .
H24A_6 H 0.1475 0.4038 -0.0675 0.027 Uiso 1 1 calc R . .
H24B_6 H 0.2294 0.4737 -0.0871 0.027 Uiso 1 1 calc R . .
C25_6 C 0.10924(15) 0.50484(15) -0.07959(8) 0.0314(4) Uani 1 1 d . . .
H25A_6 H 0.0598 0.4942 -0.0573 0.038 Uiso 1 1 calc R . .
H25B_6 H 0.1439 0.5689 -0.0728 0.038 Uiso 1 1 calc R . .
C26_6 C 0.0569(2) 0.4650(2) -0.13841(9) 0.0516(7) Uani 1 1 d . . .
H26A_6 H 0.1050 0.4787 -0.1607 0.077 Uiso 1 1 calc R . .
H26B_6 H 0.0081 0.4893 -0.1468 0.077 Uiso 1 1 calc R . .
H26C_6 H 0.0237 0.4015 -0.1456 0.077 Uiso 1 1 calc R . .
C27_6 C 0.42194(12) 0.61777(10) 0.21108(6) 0.0196(3) Uani 1 1 d . . .
H27A_6 H 0.3898 0.6081 0.2413 0.024 Uiso 1 1 calc R . .
H27B_6 H 0.4679 0.6800 0.2209 0.024 Uiso 1 1 calc R . .
C28_6 C 0.47952(12) 0.56137(11) 0.20321(6) 0.0198(3) Uani 1 1 d . . .
H28A_6 H 0.5299 0.5766 0.2363 0.024 Uiso 1 1 calc R . .
H28B_6 H 0.4349 0.4991 0.1954 0.024 Uiso 1 1 calc R . .
Br7_7 Br 0.692759(13) 0.520101(12) 0.196465(7) 0.02748(4) Uani 1 1 d . . .
C11_7 C 0.59185(11) 0.46696(10) 0.13298(6) 0.0188(3) Uani 1 1 d . . .
C12_7 C 0.52031(11) 0.50035(10) 0.12406(6) 0.0168(3) Uani 1 1 d . . .
O12_7 O 0.52633(8) 0.57518(7) 0.15920(5) 0.0192(2) Uani 1 1 d . . .
C13_7 C 0.51628(11) 0.35358(9) 0.04941(6) 0.0151(2) Uani 1 1 d . . .
C14_7 C 0.44336(11) 0.38595(9) 0.04186(6) 0.0152(2) Uani 1 1 d . . .
H14_7 H 0.3912 0.3569 0.0108 0.018 Uiso 1 1 calc R . .
C15_7 C 0.44379(11) 0.45905(9) 0.07787(6) 0.0151(2) Uani 1 1 d . . .
C16_7 C 0.59160(11) 0.39513(10) 0.09583(6) 0.0169(3) Uani 1 1 d . . .
O16_7 O 0.66816(8) 0.36883(7) 0.10301(5) 0.0194(2) Uani 1 1 d . . .
C21_7 C 0.51679(11) 0.27661(9) 0.00855(6) 0.0149(2) Uani 1 1 d . . .
H21_7 H 0.5872 0.2860 0.0102 0.018 Uiso 1 1 calc R . .
C22_7 C 0.47121(12) 0.26959(10) -0.04944(6) 0.0171(3) Uani 1 1 d . . .
H22A_7 H 0.3986 0.2425 -0.0558 0.021 Uiso 1 1 calc R . .
H22B_7 H 0.4902 0.3289 -0.0545 0.021 Uiso 1 1 calc R . .
C23_7 C 0.50528(15) 0.21511(13) -0.08989(7) 0.0264(3) Uani 1 1 d . . .
H23A_7 H 0.5004 0.1614 -0.0794 0.032 Uiso 1 1 calc R . .
H23B_7 H 0.5754 0.2488 -0.0887 0.032 Uiso 1 1 calc R . .
C24_7 C 0.44613(14) 0.18925(11) -0.14709(7) 0.0235(3) Uani 1 1 d . . .
H24A_7 H 0.3764 0.1538 -0.1486 0.028 Uiso 1 1 calc R . .
H24B_7 H 0.4491 0.2428 -0.1572 0.028 Uiso 1 1 calc R . .
C25_7 C 0.48272(18) 0.13748(15) -0.18750(8) 0.0359(5) Uani 1 1 d . . .
H25A_7 H 0.5513 0.1744 -0.1873 0.043 Uiso 1 1 calc R . .
H25B_7 H 0.4838 0.0861 -0.1759 0.043 Uiso 1 1 calc R . .
C26_7 C 0.42184(19) 0.10602(15) -0.24441(8) 0.0373(5) Uani 1 1 d . . .
H26A_7 H 0.3537 0.0692 -0.2452 0.056 Uiso 1 1 calc R . .
H26B_7 H 0.4492 0.0720 -0.2676 0.056 Uiso 1 1 calc R . .
H26C_7 H 0.4233 0.1565 -0.2572 0.056 Uiso 1 1 calc R . .
C27_7 C 0.65720(12) 0.30403(11) 0.13198(7) 0.0217(3) Uani 1 1 d . . .
H27A_7 H 0.5880 0.2777 0.1349 0.026 Uiso 1 1 calc R . .
H27B_7 H 0.6993 0.3318 0.1686 0.026 Uiso 1 1 calc R . .
C28_7 C 0.68626(12) 0.23428(11) 0.10313(7) 0.0218(3) Uani 1 1 d . . .
H28A_7 H 0.7556 0.2616 0.1006 0.026 Uiso 1 1 calc R . .
H28B_7 H 0.6822 0.1921 0.1245 0.026 Uiso 1 1 calc R . .
Br8_8 Br 0.557779(11) 0.016694(10) 0.081935(6) 0.01855(3) Uani 1 1 d . . .
C11_8 C 0.48027(11) 0.07450(10) 0.05894(6) 0.0154(2) Uani 1 1 d . . .
C12_8 C 0.52609(11) 0.15265(10) 0.04594(6) 0.0153(2) Uani 1 1 d . . .
O12_8 O 0.62600(8) 0.18759(8) 0.05008(5) 0.0185(2) Uani 1 1 d . . .
C13_8 C 0.46804(11) 0.19194(9) 0.02400(6) 0.0146(2) Uani 1 1 d . . .
C14_8 C 0.36599(10) 0.15152(9) 0.01700(6) 0.0143(2) Uani 1 1 d . . .
H14_8 H 0.3266 0.1786 0.0029 0.017 Uiso 1 1 calc R . .
C15_8 C 0.31915(10) 0.07337(9) 0.02967(6) 0.0135(2) Uani 1 1 d . . .
C16_8 C 0.37808(11) 0.03479(9) 0.05134(6) 0.0148(2) Uani 1 1 d . . .
O16_8 O 0.33427(8) -0.04540(7) 0.06075(4) 0.0172(2) Uani 1 1 d . . .
C21_8 C 0.20683(10) 0.02881(9) 0.01938(6) 0.0140(2) Uani 1 1 d . . .
H21_8 H 0.1907 -0.0314 0.0236 0.017 Uiso 1 1 calc R . .
C22_8 C 0.15769(11) 0.01838(10) -0.03834(6) 0.0157(3) Uani 1 1 d . . .
H22A_8 H 0.0856 -0.0022 -0.0421 0.019 Uiso 1 1 calc R . .
H22B_8 H 0.1814 0.0759 -0.0461 0.019 Uiso 1 1 calc R . .
C23_8 C 0.18024(12) -0.04653(11) -0.07874(6) 0.0198(3) Uani 1 1 d . . .
H23A_8 H 0.2503 -0.0363 -0.0677 0.024 Uiso 1 1 calc R . .
H23B_8 H 0.1401 -0.1065 -0.0778 0.024 Uiso 1 1 calc R . .
C24_8 C 0.16014(13) -0.04062(12) -0.13606(7) 0.0235(3) Uani 1 1 d . . .
H24A_8 H 0.2027 0.0183 -0.1376 0.028 Uiso 1 1 calc R . .
H24B_8 H 0.0908 -0.0482 -0.1468 0.028 Uiso 1 1 calc R . .
C25_8 C 0.17887(15) -0.10941(15) -0.17564(7) 0.0323(4) Uani 1 1 d . . .
H25A_8 H 0.2497 -0.0978 -0.1670 0.039 Uiso 1 1 calc R . .
H25B_8 H 0.1418 -0.1677 -0.1711 0.039 Uiso 1 1 calc R . .
C26_8 C 0.1494(2) -0.1111(2) -0.23351(9) 0.0524(7) Uani 1 1 d . . .
H26A_8 H 0.0782 -0.1273 -0.2433 0.079 Uiso 1 1 calc R . .
H26B_8 H 0.1666 -0.1541 -0.2566 0.079 Uiso 1 1 calc R . .
H26C_8 H 0.1842 -0.0531 -0.2382 0.079 Uiso 1 1 calc R . .
C27_8 C 0.33726(12) -0.04484(10) 0.11590(6) 0.0188(3) Uani 1 1 d . . .
H27A_8 H 0.4064 -0.0268 0.1347 0.023 Uiso 1 1 calc R . .
H27B_8 H 0.2998 -0.1050 0.1176 0.023 Uiso 1 1 calc R . .
C28_8 C 0.29562(12) 0.01531(10) 0.14464(6) 0.0188(3) Uani 1 1 d . . .
H28A_8 H 0.3006 0.0136 0.1824 0.023 Uiso 1 1 calc R . .
H28B_8 H 0.3337 0.0761 0.1442 0.023 Uiso 1 1 calc R . .


_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
N1 C1 1.136(3) . ?
C1 C2 1.469(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.138(3) . ?
C3 C4 1.460(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N3 C5 1.119(3) . ?
C5 C6 1.463(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N4 C7 1.144(8) . ?
C7 C8 1.450(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N5 C9 1.141(3) . ?
C9 C10 1.441(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Br1_1 C11_1 1.8895(14) . ?
C11_1 C16_1 1.391(2) . ?
C11_1 C12_1 1.393(2) . ?
C12_1 O12_1 1.3726(18) . ?
C12_1 C13_1 1.4012(19) . ?
O12_1 C28_4 1.4446(18) . ?
C13_1 C14_1 1.395(2) . ?
C13_1 C21_4 1.521(2) . ?
C14_1 C15_1 1.400(2) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.405(2) . ?
C15_1 C21_1 1.520(2) . ?
C16_1 O16_1 1.3778(17) . ?
O16_1 C27_1 1.4411(18) . ?
C21_1 C13_2 1.524(2) . ?
C21_1 C22_1 1.546(2) . ?
C21_1 H21_1 1.0000 . ?
C22_1 C23_1 1.526(2) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.528(2) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1 1.526(2) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.528(3) . ?
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 1.510(2) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 O12_2 1.449(2) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
Br2_2 C11_2 1.8873(15) . ?
C11_2 C12_2 1.400(2) . ?
C11_2 C16_2 1.401(2) . ?
C12_2 O12_2 1.3804(17) . ?
C12_2 C13_2 1.397(2) . ?
C13_2 C14_2 1.3938(19) . ?
C14_2 C15_2 1.392(2) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.398(2) . ?
C15_2 C21_2 1.528(2) . ?
C16_2 O16_2 1.3784(18) . ?
O16_2 C27_2 1.444(2) . ?
C21_2 C13_3 1.524(2) . ?
C21_2 C22_2 1.541(2) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23_2 1.524(2) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.536(2) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.531(3) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.512(3) . ?
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 1.511(2) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 O12_3 1.4384(19) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
Br3_3 C11_3 1.8911(14) . ?
C11_3 C16_3 1.391(2) . ?
C11_3 C12_3 1.396(2) . ?
C12_3 O12_3 1.3736(18) . ?
C12_3 C13_3 1.405(2) . ?
C13_3 C14_3 1.396(2) . ?
C14_3 C15_3 1.393(2) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.404(2) . ?
C15_3 C21_3 1.525(2) . ?
C16_3 O16_3 1.3762(18) . ?
O16_3 C27_3 1.4414(19) . ?
C21_3 C13_4 1.526(2) . ?
C21_3 C22_3 1.538(2) . ?
C21_3 H21_3 1.0000 . ?
C22_3 C23_3 1.529(2) . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C23_3 C24_3 1.534(2) . ?
C23_3 H23A_3 0.9900 . ?
C23_3 H23B_3 0.9900 . ?
C24_3 C25_3 1.519(2) . ?
C24_3 H24A_3 0.9900 . ?
C24_3 H24B_3 0.9900 . ?
C25_3 C26_3 1.528(3) . ?
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 1.503(2) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 O12_4 1.4476(18) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
Br4_4 C11_4 1.8905(14) . ?
C11_4 C12_4 1.396(2) . ?
C11_4 C16_4 1.3995(19) . ?
C12_4 O12_4 1.3827(16) . ?
C12_4 C13_4 1.400(2) . ?
C13_4 C14_4 1.3994(18) . ?
C14_4 C15_4 1.3952(19) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.4030(19) . ?
C15_4 C21_4 1.5283(19) . ?
C16_4 O16_4 1.3788(17) . ?
O16_4 C27_4 1.4492(18) . ?
C21_4 C22_4 1.5379(19) . ?
C21_4 H21_4 1.0000 . ?
C22_4 C23_4 1.523(2) . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C23_4 C24_4 1.525(2) . ?
C23_4 H23A_4 0.9900 . ?
C23_4 H23B_4 0.9900 . ?
C24_4 C25_4 1.524(2) . ?
C24_4 H24A_4 0.9900 . ?
C24_4 H24B_4 0.9900 . ?
C25_4 C26_4 1.523(3) . ?
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 1.504(2) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
Br5_5 C11_5 1.8881(15) . ?
C11_5 C16_5 1.395(2) . ?
C11_5 C12_5 1.397(2) . ?
C12_5 O12_5 1.3804(18) . ?
C12_5 C13_5 1.400(2) . ?
O12_5 C28_8 1.4437(19) . ?
C13_5 C14_5 1.399(2) . ?
C13_5 C21_8 1.520(2) . ?
C14_5 C15_5 1.395(2) . ?
C14_5 H14_5 0.9500 . ?
C15_5 C16_5 1.399(2) . ?
C15_5 C21_5 1.524(2) . ?
C16_5 O16_5 1.3728(18) . ?
O16_5 C27_5 1.4398(19) . ?
C21_5 C13_6 1.530(2) . ?
C21_5 C22_5 1.534(2) . ?
C21_5 H21_5 1.0000 . ?
C22_5 C23_5 1.518(2) . ?
C22_5 H22A_5 0.9900 . ?
C22_5 H22B_5 0.9900 . ?
C23_5 C24_5 1.521(2) . ?
C23_5 H23A_5 0.9900 . ?
C23_5 H23B_5 0.9900 . ?
C24_5 C25_5 1.517(3) . ?
C24_5 H24A_5 0.9900 . ?
C24_5 H24B_5 0.9900 . ?
C25_5 C26_5 1.509(3) . ?
C25_5 H25A_5 0.9900 . ?
C25_5 H25B_5 0.9900 . ?
C26_5 H26A_5 0.9800 . ?
C26_5 H26B_5 0.9800 . ?
C26_5 H26C_5 0.9800 . ?
C27_5 C28_5 1.510(2) . ?
C27_5 H27A_5 0.9900 . ?
C27_5 H27B_5 0.9900 . ?
C28_5 O12_6 1.4469(19) . ?
C28_5 H28A_5 0.9900 . ?
C28_5 H28B_5 0.9900 . ?
Br6_6 C11_6 1.8900(14) . ?
C11_6 C16_6 1.398(2) . ?
C11_6 C12_6 1.398(2) . ?
C12_6 O12_6 1.3744(18) . ?
C12_6 C13_6 1.400(2) . ?
C13_6 C14_6 1.395(2) . ?
C14_6 C15_6 1.3997(19) . ?
C14_6 H14_6 0.9500 . ?
C15_6 C16_6 1.397(2) . ?
C15_6 C21_6 1.528(2) . ?
C16_6 O16_6 1.3800(17) . ?
O16_6 C27_6 1.4420(19) . ?
C21_6 C15_7 1.526(2) . ?
C21_6 C22_6 1.543(2) . ?
C21_6 H21_6 1.0000 . ?
C22_6 C23_6 1.523(2) . ?
C22_6 H22A_6 0.9900 . ?
C22_6 H22B_6 0.9900 . ?
C23_6 C24_6 1.524(2) . ?
C23_6 H23A_6 0.9900 . ?
C23_6 H23B_6 0.9900 . ?
C24_6 C25_6 1.527(3) . ?
C24_6 H24A_6 0.9900 . ?
C24_6 H24B_6 0.9900 . ?
C25_6 C26_6 1.521(3) . ?
C25_6 H25A_6 0.9900 . ?
C25_6 H25B_6 0.9900 . ?
C26_6 H26A_6 0.9800 . ?
C26_6 H26B_6 0.9800 . ?
C26_6 H26C_6 0.9800 . ?
C27_6 C28_6 1.505(2) . ?
C27_6 H27A_6 0.9900 . ?
C27_6 H27B_6 0.9900 . ?
C28_6 O12_7 1.442(2) . ?
C28_6 H28A_6 0.9900 . ?
C28_6 H28B_6 0.9900 . ?
Br7_7 C11_7 1.8960(15) . ?
C11_7 C12_7 1.395(2) . ?
C11_7 C16_7 1.396(2) . ?
C12_7 O12_7 1.3754(19) . ?
C12_7 C15_7 1.404(2) . ?
C13_7 C14_7 1.396(2) . ?
C13_7 C16_7 1.399(2) . ?
C13_7 C21_7 1.515(2) . ?
C14_7 C15_7 1.396(2) . ?
C14_7 H14_7 0.9500 . ?
C16_7 O16_7 1.3752(19) . ?
O16_7 C27_7 1.439(2) . ?
C21_7 C13_8 1.530(2) . ?
C21_7 C22_7 1.542(2) . ?
C21_7 H21_7 1.0000 . ?
C22_7 C23_7 1.522(2) . ?
C22_7 H22A_7 0.9900 . ?
C22_7 H22B_7 0.9900 . ?
C23_7 C24_7 1.522(2) . ?
C23_7 H23A_7 0.9900 . ?
C23_7 H23B_7 0.9900 . ?
C24_7 C25_7 1.519(3) . ?
C24_7 H24A_7 0.9900 . ?
C24_7 H24B_7 0.9900 . ?
C25_7 C26_7 1.516(3) . ?
C25_7 H25A_7 0.9900 . ?
C25_7 H25B_7 0.9900 . ?
C26_7 H26A_7 0.9800 . ?
C26_7 H26B_7 0.9800 . ?
C26_7 H26C_7 0.9800 . ?
C27_7 C28_7 1.502(2) . ?
C27_7 H27A_7 0.9900 . ?
C27_7 H27B_7 0.9900 . ?
C28_7 O12_8 1.440(2) . ?
C28_7 H28A_7 0.9900 . ?
C28_7 H28B_7 0.9900 . ?
Br8_8 C11_8 1.8855(15) . ?
C11_8 C16_8 1.397(2) . ?
C11_8 C12_8 1.398(2) . ?
C12_8 O12_8 1.3742(18) . ?
C12_8 C13_8 1.405(2) . ?
C13_8 C14_8 1.398(2) . ?
C14_8 C15_8 1.3963(19) . ?
C14_8 H14_8 0.9500 . ?
C15_8 C16_8 1.403(2) . ?
C15_8 C21_8 1.533(2) . ?
C16_8 O16_8 1.3775(17) . ?
O16_8 C27_8 1.4371(19) . ?
C21_8 C22_8 1.536(2) . ?
C21_8 H21_8 1.0000 . ?
C22_8 C23_8 1.528(2) . ?
C22_8 H22A_8 0.9900 . ?
C22_8 H22B_8 0.9900 . ?
C23_8 C24_8 1.523(2) . ?
C23_8 H23A_8 0.9900 . ?
C23_8 H23B_8 0.9900 . ?
C24_8 C25_8 1.528(3) . ?
C24_8 H24A_8 0.9900 . ?
C24_8 H24B_8 0.9900 . ?
C25_8 C26_8 1.512(3) . ?
C25_8 H25A_8 0.9900 . ?
C25_8 H25B_8 0.9900 . ?
C26_8 H26A_8 0.9800 . ?
C26_8 H26B_8 0.9800 . ?
C26_8 H26C_8 0.9800 . ?
C27_8 C28_8 1.505(2) . ?
C27_8 H27A_8 0.9900 . ?
C27_8 H27B_8 0.9900 . ?
C28_8 H28A_8 0.9900 . ?
C28_8 H28B_8 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
N1 C1 C2 178.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 179.5(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 175.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 C8 176.9(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 179.8(3) . . ?
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 . . ?
C16_1 C11_1 C12_1 121.28(13) . . ?
C16_1 C11_1 Br1_1 119.88(11) . . ?
C12_1 C11_1 Br1_1 118.83(11) . . ?
O12_1 C12_1 C11_1 120.08(13) . . ?
O12_1 C12_1 C13_1 119.80(13) . . ?
C11_1 C12_1 C13_1 119.91(13) . . ?
C12_1 O12_1 C28_4 115.93(11) . . ?
C14_1 C13_1 C12_1 118.18(13) . . ?
C14_1 C13_1 C21_4 122.76(12) . . ?
C12_1 C13_1 C21_4 119.00(13) . . ?
C13_1 C14_1 C15_1 122.76(13) . . ?
C13_1 C14_1 H14_1 118.6 . . ?
C15_1 C14_1 H14_1 118.6 . . ?
C14_1 C15_1 C16_1 117.99(13) . . ?
C14_1 C15_1 C21_1 122.80(13) . . ?
C16_1 C15_1 C21_1 119.21(12) . . ?
O16_1 C16_1 C11_1 120.34(13) . . ?
O16_1 C16_1 C15_1 119.75(13) . . ?
C11_1 C16_1 C15_1 119.85(13) . . ?
C16_1 O16_1 C27_1 114.72(11) . . ?
C15_1 C21_1 C13_2 110.33(11) . . ?
C15_1 C21_1 C22_1 113.70(12) . . ?
C13_2 C21_1 C22_1 110.10(12) . . ?
C15_1 C21_1 H21_1 107.5 . . ?
C13_2 C21_1 H21_1 107.5 . . ?
C22_1 C21_1 H21_1 107.5 . . ?
C23_1 C22_1 C21_1 112.68(12) . . ?
C23_1 C22_1 H22A_1 109.1 . . ?
C21_1 C22_1 H22A_1 109.1 . . ?
C23_1 C22_1 H22B_1 109.1 . . ?
C21_1 C22_1 H22B_1 109.1 . . ?
H22A_1 C22_1 H22B_1 107.8 . . ?
C22_1 C23_1 C24_1 113.16(13) . . ?
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_1 107.8 . . ?
C25_1 C24_1 C23_1 112.99(15) . . ?
C25_1 C24_1 H24A_1 109.0 . . ?
C23_1 C24_1 H24A_1 109.0 . . ?
C25_1 C24_1 H24B_1 109.0 . . ?
C23_1 C24_1 H24B_1 109.0 . . ?
H24A_1 C24_1 H24B_1 107.8 . . ?
C24_1 C25_1 C26_1 113.02(18) . . ?
C24_1 C25_1 H25A_1 109.0 . . ?
C26_1 C25_1 H25A_1 109.0 . . ?
C24_1 C25_1 H25B_1 109.0 . . ?
C26_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 . . ?
O16_1 C27_1 C28_1 109.42(13) . . ?
O16_1 C27_1 H27A_1 109.8 . . ?
C28_1 C27_1 H27A_1 109.8 . . ?
O16_1 C27_1 H27B_1 109.8 . . ?
C28_1 C27_1 H27B_1 109.8 . . ?
H27A_1 C27_1 H27B_1 108.2 . . ?
O12_2 C28_1 C27_1 113.52(12) . . ?
O12_2 C28_1 H28A_1 108.9 . . ?
C27_1 C28_1 H28A_1 108.9 . . ?
O12_2 C28_1 H28B_1 108.9 . . ?
C27_1 C28_1 H28B_1 108.9 . . ?
H28A_1 C28_1 H28B_1 107.7 . . ?
C12_2 C11_2 C16_2 120.75(13) . . ?
C12_2 C11_2 Br2_2 119.43(11) . . ?
C16_2 C11_2 Br2_2 119.59(11) . . ?
O12_2 C12_2 C13_2 119.57(13) . . ?
O12_2 C12_2 C11_2 120.57(13) . . ?
C13_2 C12_2 C11_2 119.81(13) . . ?
C12_2 O12_2 C28_1 113.86(11) . . ?
C14_2 C13_2 C12_2 118.21(13) . . ?
C14_2 C13_2 C21_1 120.25(12) . . ?
C12_2 C13_2 C21_1 121.45(12) . . ?
C15_2 C14_2 C13_2 123.10(13) . . ?
C15_2 C14_2 H14_2 118.5 . . ?
C13_2 C14_2 H14_2 118.5 . . ?
C14_2 C15_2 C16_2 118.08(13) . . ?
C14_2 C15_2 C21_2 119.78(13) . . ?
C16_2 C15_2 C21_2 122.10(13) . . ?
O16_2 C16_2 C15_2 119.73(13) . . ?
O16_2 C16_2 C11_2 120.33(13) . . ?
C15_2 C16_2 C11_2 119.92(13) . . ?
C16_2 O16_2 C27_2 113.81(12) . . ?
C13_3 C21_2 C15_2 110.28(12) . . ?
C13_3 C21_2 C22_2 112.82(12) . . ?
C15_2 C21_2 C22_2 111.00(12) . . ?
C13_3 C21_2 H21_2 107.5 . . ?
C15_2 C21_2 H21_2 107.5 . . ?
C22_2 C21_2 H21_2 107.5 . . ?
C23_2 C22_2 C21_2 113.87(13) . . ?
C23_2 C22_2 H22A_2 108.8 . . ?
C21_2 C22_2 H22A_2 108.8 . . ?
C23_2 C22_2 H22B_2 108.8 . . ?
C21_2 C22_2 H22B_2 108.8 . . ?
H22A_2 C22_2 H22B_2 107.7 . . ?
C22_2 C23_2 C24_2 111.87(15) . . ?
C22_2 C23_2 H23A_2 109.2 . . ?
C24_2 C23_2 H23A_2 109.2 . . ?
C22_2 C23_2 H23B_2 109.2 . . ?
C24_2 C23_2 H23B_2 109.2 . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
C25_2 C24_2 C23_2 114.61(16) . . ?
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_2 114.37(17) . . ?
C26_2 C25_2 H25A_2 108.7 . . ?
C24_2 C25_2 H25A_2 108.7 . . ?
C26_2 C25_2 H25B_2 108.7 . . ?
C24_2 C25_2 H25B_2 108.7 . . ?
H25A_2 C25_2 H25B_2 107.6 . . ?
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 . . ?
O16_2 C27_2 C28_2 113.54(13) . . ?
O16_2 C27_2 H27A_2 108.9 . . ?
C28_2 C27_2 H27A_2 108.9 . . ?
O16_2 C27_2 H27B_2 108.9 . . ?
C28_2 C27_2 H27B_2 108.9 . . ?
H27A_2 C27_2 H27B_2 107.7 . . ?
O12_3 C28_2 C27_2 108.32(13) . . ?
O12_3 C28_2 H28A_2 110.0 . . ?
C27_2 C28_2 H28A_2 110.0 . . ?
O12_3 C28_2 H28B_2 110.0 . . ?
C27_2 C28_2 H28B_2 110.0 . . ?
H28A_2 C28_2 H28B_2 108.4 . . ?
C16_3 C11_3 C12_3 120.98(13) . . ?
C16_3 C11_3 Br3_3 119.65(11) . . ?
C12_3 C11_3 Br3_3 119.29(11) . . ?
O12_3 C12_3 C11_3 120.36(13) . . ?
O12_3 C12_3 C13_3 119.47(13) . . ?
C11_3 C12_3 C13_3 119.94(13) . . ?
C12_3 O12_3 C28_2 116.60(12) . . ?
C14_3 C13_3 C12_3 118.19(13) . . ?
C14_3 C13_3 C21_2 123.02(13) . . ?
C12_3 C13_3 C21_2 118.78(13) . . ?
C15_3 C14_3 C13_3 122.48(13) . . ?
C15_3 C14_3 H14_3 118.8 . . ?
C13_3 C14_3 H14_3 118.8 . . ?
C14_3 C15_3 C16_3 118.50(13) . . ?
C14_3 C15_3 C21_3 122.70(12) . . ?
C16_3 C15_3 C21_3 118.77(13) . . ?
O16_3 C16_3 C11_3 120.16(13) . . ?
O16_3 C16_3 C15_3 119.82(13) . . ?
C11_3 C16_3 C15_3 119.87(13) . . ?
C16_3 O16_3 C27_3 115.63(11) . . ?
C15_3 C21_3 C13_4 110.73(11) . . ?
C15_3 C21_3 C22_3 113.05(12) . . ?
C13_4 C21_3 C22_3 111.39(11) . . ?
C15_3 C21_3 H21_3 107.1 . . ?
C13_4 C21_3 H21_3 107.1 . . ?
C22_3 C21_3 H21_3 107.1 . . ?
C23_3 C22_3 C21_3 111.42(12) . . ?
C23_3 C22_3 H22A_3 109.3 . . ?
C21_3 C22_3 H22A_3 109.3 . . ?
C23_3 C22_3 H22B_3 109.3 . . ?
C21_3 C22_3 H22B_3 109.3 . . ?
H22A_3 C22_3 H22B_3 108.0 . . ?
C22_3 C23_3 C24_3 113.67(13) . . ?
C22_3 C23_3 H23A_3 108.8 . . ?
C24_3 C23_3 H23A_3 108.8 . . ?
C22_3 C23_3 H23B_3 108.8 . . ?
C24_3 C23_3 H23B_3 108.8 . . ?
H23A_3 C23_3 H23B_3 107.7 . . ?
C25_3 C24_3 C23_3 114.17(14) . . ?
C25_3 C24_3 H24A_3 108.7 . . ?
C23_3 C24_3 H24A_3 108.7 . . ?
C25_3 C24_3 H24B_3 108.7 . . ?
C23_3 C24_3 H24B_3 108.7 . . ?
H24A_3 C24_3 H24B_3 107.6 . . ?
C24_3 C25_3 C26_3 112.43(16) . . ?
C24_3 C25_3 H25A_3 109.1 . . ?
C26_3 C25_3 H25A_3 109.1 . . ?
C24_3 C25_3 H25B_3 109.1 . . ?
C26_3 C25_3 H25B_3 109.1 . . ?
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 . . ?
O16_3 C27_3 C28_3 108.49(13) . . ?
O16_3 C27_3 H27A_3 110.0 . . ?
C28_3 C27_3 H27A_3 110.0 . . ?
O16_3 C27_3 H27B_3 110.0 . . ?
C28_3 C27_3 H27B_3 110.0 . . ?
H27A_3 C27_3 H27B_3 108.4 . . ?
O12_4 C28_3 C27_3 113.02(12) . . ?
O12_4 C28_3 H28A_3 109.0 . . ?
C27_3 C28_3 H28A_3 109.0 . . ?
O12_4 C28_3 H28B_3 109.0 . . ?
C27_3 C28_3 H28B_3 109.0 . . ?
H28A_3 C28_3 H28B_3 107.8 . . ?
C12_4 C11_4 C16_4 121.05(13) . . ?
C12_4 C11_4 Br4_4 119.18(10) . . ?
C16_4 C11_4 Br4_4 119.72(11) . . ?
O12_4 C12_4 C11_4 120.37(13) . . ?
O12_4 C12_4 C13_4 119.50(13) . . ?
C11_4 C12_4 C13_4 120.10(12) . . ?
C12_4 O12_4 C28_3 114.59(11) . . ?
C14_4 C13_4 C12_4 117.83(13) . . ?
C14_4 C13_4 C21_3 120.69(12) . . ?
C12_4 C13_4 C21_3 121.47(12) . . ?
C15_4 C14_4 C13_4 123.14(13) . . ?
C15_4 C14_4 H14_4 118.4 . . ?
C13_4 C14_4 H14_4 118.4 . . ?
C14_4 C15_4 C16_4 118.05(12) . . ?
C14_4 C15_4 C21_4 120.76(12) . . ?
C16_4 C15_4 C21_4 121.18(12) . . ?
O16_4 C16_4 C11_4 120.46(13) . . ?
O16_4 C16_4 C15_4 119.81(12) . . ?
C11_4 C16_4 C15_4 119.72(13) . . ?
C16_4 O16_4 C27_4 114.00(11) . . ?
C13_1 C21_4 C15_4 111.24(11) . . ?
C13_1 C21_4 C22_4 112.32(11) . . ?
C15_4 C21_4 C22_4 112.01(11) . . ?
C13_1 C21_4 H21_4 107.0 . . ?
C15_4 C21_4 H21_4 107.0 . . ?
C22_4 C21_4 H21_4 107.0 . . ?
C23_4 C22_4 C21_4 112.88(12) . . ?
C23_4 C22_4 H22A_4 109.0 . . ?
C21_4 C22_4 H22A_4 109.0 . . ?
C23_4 C22_4 H22B_4 109.0 . . ?
C21_4 C22_4 H22B_4 109.0 . . ?
H22A_4 C22_4 H22B_4 107.8 . . ?
C22_4 C23_4 C24_4 112.43(13) . . ?
C22_4 C23_4 H23A_4 109.1 . . ?
C24_4 C23_4 H23A_4 109.1 . . ?
C22_4 C23_4 H23B_4 109.1 . . ?
C24_4 C23_4 H23B_4 109.1 . . ?
H23A_4 C23_4 H23B_4 107.9 . . ?
C25_4 C24_4 C23_4 112.77(14) . . ?
C25_4 C24_4 H24A_4 109.0 . . ?
C23_4 C24_4 H24A_4 109.0 . . ?
C25_4 C24_4 H24B_4 109.0 . . ?
C23_4 C24_4 H24B_4 109.0 . . ?
H24A_4 C24_4 H24B_4 107.8 . . ?
C26_4 C25_4 C24_4 113.20(17) . . ?
C26_4 C25_4 H25A_4 108.9 . . ?
C24_4 C25_4 H25A_4 108.9 . . ?
C26_4 C25_4 H25B_4 108.9 . . ?
C24_4 C25_4 H25B_4 108.9 . . ?
H25A_4 C25_4 H25B_4 107.8 . . ?
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 . . ?
O16_4 C27_4 C28_4 112.69(12) . . ?
O16_4 C27_4 H27A_4 109.1 . . ?
C28_4 C27_4 H27A_4 109.1 . . ?
O16_4 C27_4 H27B_4 109.1 . . ?
C28_4 C27_4 H27B_4 109.1 . . ?
H27A_4 C27_4 H27B_4 107.8 . . ?
O12_1 C28_4 C27_4 108.33(12) . . ?
O12_1 C28_4 H28A_4 110.0 . . ?
C27_4 C28_4 H28A_4 110.0 . . ?
O12_1 C28_4 H28B_4 110.0 . . ?
C27_4 C28_4 H28B_4 110.0 . . ?
H28A_4 C28_4 H28B_4 108.4 . . ?
C16_5 C11_5 C12_5 120.93(13) . . ?
C16_5 C11_5 Br5_5 119.04(11) . . ?
C12_5 C11_5 Br5_5 120.03(11) . . ?
O12_5 C12_5 C11_5 120.21(13) . . ?
O12_5 C12_5 C13_5 119.49(13) . . ?
C11_5 C12_5 C13_5 120.21(13) . . ?
C12_5 O12_5 C28_8 114.89(11) . . ?
C14_5 C13_5 C12_5 118.00(13) . . ?
C14_5 C13_5 C21_8 122.31(13) . . ?
C12_5 C13_5 C21_8 119.68(13) . . ?
C15_5 C14_5 C13_5 122.46(13) . . ?
C15_5 C14_5 H14_5 118.8 . . ?
C13_5 C14_5 H14_5 118.8 . . ?
C14_5 C15_5 C16_5 118.72(13) . . ?
C14_5 C15_5 C21_5 122.75(13) . . ?
C16_5 C15_5 C21_5 118.51(13) . . ?
O16_5 C16_5 C11_5 120.29(13) . . ?
O16_5 C16_5 C15_5 119.90(13) . . ?
C11_5 C16_5 C15_5 119.64(14) . . ?
C16_5 O16_5 C27_5 116.00(12) . . ?
C15_5 C21_5 C13_6 110.61(11) . . ?
C15_5 C21_5 C22_5 113.04(12) . . ?
C13_6 C21_5 C22_5 111.74(12) . . ?
C15_5 C21_5 H21_5 107.0 . . ?
C13_6 C21_5 H21_5 107.0 . . ?
C22_5 C21_5 H21_5 107.0 . . ?
C23_5 C22_5 C21_5 112.06(13) . . ?
C23_5 C22_5 H22A_5 109.2 . . ?
C21_5 C22_5 H22A_5 109.2 . . ?
C23_5 C22_5 H22B_5 109.2 . . ?
C21_5 C22_5 H22B_5 109.2 . . ?
H22A_5 C22_5 H22B_5 107.9 . . ?
C22_5 C23_5 C24_5 113.37(14) . . ?
C22_5 C23_5 H23A_5 108.9 . . ?
C24_5 C23_5 H23A_5 108.9 . . ?
C22_5 C23_5 H23B_5 108.9 . . ?
C24_5 C23_5 H23B_5 108.9 . . ?
H23A_5 C23_5 H23B_5 107.7 . . ?
C25_5 C24_5 C23_5 112.57(15) . . ?
C25_5 C24_5 H24A_5 109.1 . . ?
C23_5 C24_5 H24A_5 109.1 . . ?
C25_5 C24_5 H24B_5 109.1 . . ?
C23_5 C24_5 H24B_5 109.1 . . ?
H24A_5 C24_5 H24B_5 107.8 . . ?
C26_5 C25_5 C24_5 114.52(18) . . ?
C26_5 C25_5 H25A_5 108.6 . . ?
C24_5 C25_5 H25A_5 108.6 . . ?
C26_5 C25_5 H25B_5 108.6 . . ?
C24_5 C25_5 H25B_5 108.6 . . ?
H25A_5 C25_5 H25B_5 107.6 . . ?
C25_5 C26_5 H26A_5 109.5 . . ?
C25_5 C26_5 H26B_5 109.5 . . ?
H26A_5 C26_5 H26B_5 109.5 . . ?
C25_5 C26_5 H26C_5 109.5 . . ?
H26A_5 C26_5 H26C_5 109.5 . . ?
H26B_5 C26_5 H26C_5 109.5 . . ?
O16_5 C27_5 C28_5 109.40(13) . . ?
O16_5 C27_5 H27A_5 109.8 . . ?
C28_5 C27_5 H27A_5 109.8 . . ?
O16_5 C27_5 H27B_5 109.8 . . ?
C28_5 C27_5 H27B_5 109.8 . . ?
H27A_5 C27_5 H27B_5 108.2 . . ?
O12_6 C28_5 C27_5 113.51(13) . . ?
O12_6 C28_5 H28A_5 108.9 . . ?
C27_5 C28_5 H28A_5 108.9 . . ?
O12_6 C28_5 H28B_5 108.9 . . ?
C27_5 C28_5 H28B_5 108.9 . . ?
H28A_5 C28_5 H28B_5 107.7 . . ?
C16_6 C11_6 C12_6 121.53(13) . . ?
C16_6 C11_6 Br6_6 119.05(11) . . ?
C12_6 C11_6 Br6_6 119.30(11) . . ?
O12_6 C12_6 C11_6 121.02(13) . . ?
O12_6 C12_6 C13_6 119.57(13) . . ?
C11_6 C12_6 C13_6 119.33(14) . . ?
C12_6 O12_6 C28_5 114.86(12) . . ?
C14_6 C13_6 C12_6 118.46(13) . . ?
C14_6 C13_6 C21_5 121.00(13) . . ?
C12_6 C13_6 C21_5 120.52(13) . . ?
C13_6 C14_6 C15_6 122.84(13) . . ?
C13_6 C14_6 H14_6 118.6 . . ?
C15_6 C14_6 H14_6 118.6 . . ?
C16_6 C15_6 C14_6 118.12(13) . . ?
C16_6 C15_6 C21_6 121.14(13) . . ?
C14_6 C15_6 C21_6 120.70(13) . . ?
O16_6 C16_6 C15_6 119.73(13) . . ?
O16_6 C16_6 C11_6 120.49(13) . . ?
C15_6 C16_6 C11_6 119.68(13) . . ?
C16_6 O16_6 C27_6 114.94(11) . . ?
C15_7 C21_6 C15_6 110.58(12) . . ?
C15_7 C21_6 C22_6 111.95(12) . . ?
C15_6 C21_6 C22_6 110.97(12) . . ?
C15_7 C21_6 H21_6 107.7 . . ?
C15_6 C21_6 H21_6 107.7 . . ?
C22_6 C21_6 H21_6 107.7 . . ?
C23_6 C22_6 C21_6 114.73(13) . . ?
C23_6 C22_6 H22A_6 108.6 . . ?
C21_6 C22_6 H22A_6 108.6 . . ?
C23_6 C22_6 H22B_6 108.6 . . ?
C21_6 C22_6 H22B_6 108.6 . . ?
H22A_6 C22_6 H22B_6 107.6 . . ?
C22_6 C23_6 C24_6 111.45(13) . . ?
C22_6 C23_6 H23A_6 109.3 . . ?
C24_6 C23_6 H23A_6 109.3 . . ?
C22_6 C23_6 H23B_6 109.3 . . ?
C24_6 C23_6 H23B_6 109.3 . . ?
H23A_6 C23_6 H23B_6 108.0 . . ?
C23_6 C24_6 C25_6 114.48(15) . . ?
C23_6 C24_6 H24A_6 108.6 . . ?
C25_6 C24_6 H24A_6 108.6 . . ?
C23_6 C24_6 H24B_6 108.6 . . ?
C25_6 C24_6 H24B_6 108.6 . . ?
H24A_6 C24_6 H24B_6 107.6 . . ?
C26_6 C25_6 C24_6 112.55(18) . . ?
C26_6 C25_6 H25A_6 109.1 . . ?
C24_6 C25_6 H25A_6 109.1 . . ?
C26_6 C25_6 H25B_6 109.1 . . ?
C24_6 C25_6 H25B_6 109.1 . . ?
H25A_6 C25_6 H25B_6 107.8 . . ?
C25_6 C26_6 H26A_6 109.5 . . ?
C25_6 C26_6 H26B_6 109.5 . . ?
H26A_6 C26_6 H26B_6 109.5 . . ?
C25_6 C26_6 H26C_6 109.5 . . ?
H26A_6 C26_6 H26C_6 109.5 . . ?
H26B_6 C26_6 H26C_6 109.5 . . ?
O16_6 C27_6 C28_6 113.00(13) . . ?
O16_6 C27_6 H27A_6 109.0 . . ?
C28_6 C27_6 H27A_6 109.0 . . ?
O16_6 C27_6 H27B_6 109.0 . . ?
C28_6 C27_6 H27B_6 109.0 . . ?
H27A_6 C27_6 H27B_6 107.8 . . ?
O12_7 C28_6 C27_6 109.16(13) . . ?
O12_7 C28_6 H28A_6 109.8 . . ?
C27_6 C28_6 H28A_6 109.8 . . ?
O12_7 C28_6 H28B_6 109.8 . . ?
C27_6 C28_6 H28B_6 109.8 . . ?
H28A_6 C28_6 H28B_6 108.3 . . ?
C12_7 C11_7 C16_7 121.44(14) . . ?
C12_7 C11_7 Br7_7 119.86(12) . . ?
C16_7 C11_7 Br7_7 118.70(12) . . ?
O12_7 C12_7 C11_7 120.39(13) . . ?
O12_7 C12_7 C15_7 119.86(14) . . ?
C11_7 C12_7 C15_7 119.71(14) . . ?
C12_7 O12_7 C28_6 114.95(12) . . ?
C14_7 C13_7 C16_7 118.37(14) . . ?
C14_7 C13_7 C21_7 121.95(13) . . ?
C16_7 C13_7 C21_7 119.67(13) . . ?
C15_7 C14_7 C13_7 122.89(13) . . ?
C15_7 C14_7 H14_7 118.6 . . ?
C13_7 C14_7 H14_7 118.6 . . ?
C14_7 C15_7 C12_7 117.99(14) . . ?
C14_7 C15_7 C21_6 121.68(13) . . ?
C12_7 C15_7 C21_6 120.33(13) . . ?
O16_7 C16_7 C11_7 120.26(13) . . ?
O16_7 C16_7 C13_7 120.06(14) . . ?
C11_7 C16_7 C13_7 119.55(14) . . ?
C16_7 O16_7 C27_7 116.40(12) . . ?
C13_7 C21_7 C13_8 110.27(12) . . ?
C13_7 C21_7 C22_7 113.28(12) . . ?
C13_8 C21_7 C22_7 111.95(12) . . ?
C13_7 C21_7 H21_7 107.0 . . ?
C13_8 C21_7 H21_7 107.0 . . ?
C22_7 C21_7 H21_7 107.0 . . ?
C23_7 C22_7 C21_7 111.41(13) . . ?
C23_7 C22_7 H22A_7 109.3 . . ?
C21_7 C22_7 H22A_7 109.3 . . ?
C23_7 C22_7 H22B_7 109.3 . . ?
C21_7 C22_7 H22B_7 109.3 . . ?
H22A_7 C22_7 H22B_7 108.0 . . ?
C22_7 C23_7 C24_7 113.52(15) . . ?
C22_7 C23_7 H23A_7 108.9 . . ?
C24_7 C23_7 H23A_7 108.9 . . ?
C22_7 C23_7 H23B_7 108.9 . . ?
C24_7 C23_7 H23B_7 108.9 . . ?
H23A_7 C23_7 H23B_7 107.7 . . ?
C25_7 C24_7 C23_7 113.22(15) . . ?
C25_7 C24_7 H24A_7 108.9 . . ?
C23_7 C24_7 H24A_7 108.9 . . ?
C25_7 C24_7 H24B_7 108.9 . . ?
C23_7 C24_7 H24B_7 108.9 . . ?
H24A_7 C24_7 H24B_7 107.7 . . ?
C26_7 C25_7 C24_7 114.65(18) . . ?
C26_7 C25_7 H25A_7 108.6 . . ?
C24_7 C25_7 H25A_7 108.6 . . ?
C26_7 C25_7 H25B_7 108.6 . . ?
C24_7 C25_7 H25B_7 108.6 . . ?
H25A_7 C25_7 H25B_7 107.6 . . ?
C25_7 C26_7 H26A_7 109.5 . . ?
C25_7 C26_7 H26B_7 109.5 . . ?
H26A_7 C26_7 H26B_7 109.5 . . ?
C25_7 C26_7 H26C_7 109.5 . . ?
H26A_7 C26_7 H26C_7 109.5 . . ?
H26B_7 C26_7 H26C_7 109.5 . . ?
O16_7 C27_7 C28_7 109.59(14) . . ?
O16_7 C27_7 H27A_7 109.8 . . ?
C28_7 C27_7 H27A_7 109.8 . . ?
O16_7 C27_7 H27B_7 109.8 . . ?
C28_7 C27_7 H27B_7 109.8 . . ?
H27A_7 C27_7 H27B_7 108.2 . . ?
O12_8 C28_7 C27_7 113.67(13) . . ?
O12_8 C28_7 H28A_7 108.8 . . ?
C27_7 C28_7 H28A_7 108.8 . . ?
O12_8 C28_7 H28B_7 108.8 . . ?
C27_7 C28_7 H28B_7 108.8 . . ?
H28A_7 C28_7 H28B_7 107.7 . . ?
C16_8 C11_8 C12_8 121.72(13) . . ?
C16_8 C11_8 Br8_8 119.19(11) . . ?
C12_8 C11_8 Br8_8 118.90(11) . . ?
O12_8 C12_8 C11_8 120.96(13) . . ?
O12_8 C12_8 C13_8 119.50(13) . . ?
C11_8 C12_8 C13_8 119.31(13) . . ?
C12_8 O12_8 C28_7 116.26(12) . . ?
C14_8 C13_8 C12_8 118.12(13) . . ?
C14_8 C13_8 C21_7 121.83(13) . . ?
C12_8 C13_8 C21_7 120.05(13) . . ?
C15_8 C14_8 C13_8 123.22(13) . . ?
C15_8 C14_8 H14_8 118.4 . . ?
C13_8 C14_8 H14_8 118.4 . . ?
C14_8 C15_8 C16_8 117.97(13) . . ?
C14_8 C15_8 C21_8 121.90(13) . . ?
C16_8 C15_8 C21_8 120.11(12) . . ?
O16_8 C16_8 C11_8 120.57(13) . . ?
O16_8 C16_8 C15_8 119.57(13) . . ?
C11_8 C16_8 C15_8 119.64(13) . . ?
C16_8 O16_8 C27_8 116.04(11) . . ?
C13_5 C21_8 C15_8 110.55(11) . . ?
C13_5 C21_8 C22_8 113.65(12) . . ?
C15_8 C21_8 C22_8 111.44(12) . . ?
C13_5 C21_8 H21_8 106.9 . . ?
C15_8 C21_8 H21_8 106.9 . . ?
C22_8 C21_8 H21_8 106.9 . . ?
C23_8 C22_8 C21_8 111.45(12) . . ?
C23_8 C22_8 H22A_8 109.3 . . ?
C21_8 C22_8 H22A_8 109.3 . . ?
C23_8 C22_8 H22B_8 109.3 . . ?
C21_8 C22_8 H22B_8 109.3 . . ?
H22A_8 C22_8 H22B_8 108.0 . . ?
C24_8 C23_8 C22_8 114.02(14) . . ?
C24_8 C23_8 H23A_8 108.7 . . ?
C22_8 C23_8 H23A_8 108.7 . . ?
C24_8 C23_8 H23B_8 108.7 . . ?
C22_8 C23_8 H23B_8 108.7 . . ?
H23A_8 C23_8 H23B_8 107.6 . . ?
C23_8 C24_8 C25_8 112.46(15) . . ?
C23_8 C24_8 H24A_8 109.1 . . ?
C25_8 C24_8 H24A_8 109.1 . . ?
C23_8 C24_8 H24B_8 109.1 . . ?
C25_8 C24_8 H24B_8 109.1 . . ?
H24A_8 C24_8 H24B_8 107.8 . . ?
C26_8 C25_8 C24_8 113.49(18) . . ?
C26_8 C25_8 H25A_8 108.9 . . ?
C24_8 C25_8 H25A_8 108.9 . . ?
C26_8 C25_8 H25B_8 108.9 . . ?
C24_8 C25_8 H25B_8 108.9 . . ?
H25A_8 C25_8 H25B_8 107.7 . . ?
C25_8 C26_8 H26A_8 109.5 . . ?
C25_8 C26_8 H26B_8 109.5 . . ?
H26A_8 C26_8 H26B_8 109.5 . . ?
C25_8 C26_8 H26C_8 109.5 . . ?
H26A_8 C26_8 H26C_8 109.5 . . ?
H26B_8 C26_8 H26C_8 109.5 . . ?
O16_8 C27_8 C28_8 113.43(12) . . ?
O16_8 C27_8 H27A_8 108.9 . . ?
C28_8 C27_8 H27A_8 108.9 . . ?
O16_8 C27_8 H27B_8 108.9 . . ?
C28_8 C27_8 H27B_8 108.9 . . ?
H27A_8 C27_8 H27B_8 107.7 . . ?
O12_5 C28_8 C27_8 109.57(13) . . ?
O12_5 C28_8 H28A_8 109.8 . . ?
C27_8 C28_8 H28A_8 109.8 . . ?
O12_5 C28_8 H28B_8 109.8 . . ?
C27_8 C28_8 H28B_8 109.8 . . ?
H28A_8 C28_8 H28B_8 108.2 . . ?

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
C16_1 C11_1 C12_1 O12_1 -175.34(13) . . . . ?
Br1_1 C11_1 C12_1 O12_1 3.74(18) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.6(2) . . . . ?
Br1_1 C11_1 C12_1 C13_1 178.47(10) . . . . ?
C11_1 C12_1 O12_1 C28_4 -94.41(15) . . . . ?
C13_1 C12_1 O12_1 C28_4 90.86(16) . . . . ?
O12_1 C12_1 C13_1 C14_1 176.40(12) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.7(2) . . . . ?
O12_1 C12_1 C13_1 C21_4 -0.89(19) . . . . ?
C11_1 C12_1 C13_1 C21_4 -175.63(12) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.9(2) . . . . ?
C21_4 C13_1 C14_1 C15_1 175.31(12) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.0(2) . . . . ?
C13_1 C14_1 C15_1 C21_1 -179.68(12) . . . . ?
C12_1 C11_1 C16_1 O16_1 176.84(13) . . . . ?
Br1_1 C11_1 C16_1 O16_1 -2.23(18) . . . . ?
C12_1 C11_1 C16_1 C15_1 -0.3(2) . . . . ?
Br1_1 C11_1 C16_1 C15_1 -179.39(10) . . . . ?
C14_1 C15_1 C16_1 O16_1 -177.02(12) . . . . ?
C21_1 C15_1 C16_1 O16_1 3.59(19) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.2(2) . . . . ?
C21_1 C15_1 C16_1 C11_1 -179.23(12) . . . . ?
C11_1 C16_1 O16_1 C27_1 89.44(16) . . . . ?
C15_1 C16_1 O16_1 C27_1 -93.40(16) . . . . ?
C14_1 C15_1 C21_1 C13_2 -97.06(15) . . . . ?
C16_1 C15_1 C21_1 C13_2 82.30(15) . . . . ?
C14_1 C15_1 C21_1 C22_1 27.20(18) . . . . ?
C16_1 C15_1 C21_1 C22_1 -153.44(12) . . . . ?
C15_1 C21_1 C22_1 C23_1 173.32(12) . . . . ?
C13_2 C21_1 C22_1 C23_1 -62.29(15) . . . . ?
C21_1 C22_1 C23_1 C24_1 169.37(12) . . . . ?
C22_1 C23_1 C24_1 C25_1 172.18(13) . . . . ?
C23_1 C24_1 C25_1 C26_1 -177.12(15) . . . . ?
C16_1 O16_1 C27_1 C28_1 136.73(13) . . . . ?
O16_1 C27_1 C28_1 O12_2 -58.93(16) . . . . ?
C16_2 C11_2 C12_2 O12_2 178.49(14) . . . . ?
Br2_2 C11_2 C12_2 O12_2 -7.0(2) . . . . ?
C16_2 C11_2 C12_2 C13_2 -4.1(2) . . . . ?
Br2_2 C11_2 C12_2 C13_2 170.45(11) . . . . ?
C13_2 C12_2 O12_2 C28_1 102.79(16) . . . . ?
C11_2 C12_2 O12_2 C28_1 -79.74(17) . . . . ?
C27_1 C28_1 O12_2 C12_2 -56.71(17) . . . . ?
O12_2 C12_2 C13_2 C14_2 -179.91(13) . . . . ?
C11_2 C12_2 C13_2 C14_2 2.6(2) . . . . ?
O12_2 C12_2 C13_2 C21_1 3.5(2) . . . . ?
C11_2 C12_2 C13_2 C21_1 -174.02(14) . . . . ?
C15_1 C21_1 C13_2 C14_2 74.63(17) . . . . ?
C22_1 C21_1 C13_2 C14_2 -51.67(17) . . . . ?
C15_1 C21_1 C13_2 C12_2 -108.81(15) . . . . ?
C22_1 C21_1 C13_2 C12_2 124.89(14) . . . . ?
C12_2 C13_2 C14_2 C15_2 -1.2(2) . . . . ?
C21_1 C13_2 C14_2 C15_2 175.50(13) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.1(2) . . . . ?
C13_2 C14_2 C15_2 C21_2 -176.62(13) . . . . ?
C14_2 C15_2 C16_2 O16_2 179.40(13) . . . . ?
C21_2 C15_2 C16_2 O16_2 -3.0(2) . . . . ?
C14_2 C15_2 C16_2 C11_2 -2.4(2) . . . . ?
C21_2 C15_2 C16_2 C11_2 175.22(14) . . . . ?
C12_2 C11_2 C16_2 O16_2 -177.87(14) . . . . ?
Br2_2 C11_2 C16_2 O16_2 7.6(2) . . . . ?
C12_2 C11_2 C16_2 C15_2 4.0(2) . . . . ?
Br2_2 C11_2 C16_2 C15_2 -170.53(11) . . . . ?
C15_2 C16_2 O16_2 C27_2 -102.85(16) . . . . ?
C11_2 C16_2 O16_2 C27_2 78.98(17) . . . . ?
C14_2 C15_2 C21_2 C13_3 -73.80(17) . . . . ?
C16_2 C15_2 C21_2 C13_3 108.61(16) . . . . ?
C14_2 C15_2 C21_2 C22_2 51.98(18) . . . . ?
C16_2 C15_2 C21_2 C22_2 -125.61(15) . . . . ?
C13_3 C21_2 C22_2 C23_2 -173.89(13) . . . . ?
C15_2 C21_2 C22_2 C23_2 61.76(17) . . . . ?
C21_2 C22_2 C23_2 C24_2 -178.14(13) . . . . ?
C22_2 C23_2 C24_2 C25_2 167.40(15) . . . . ?
C23_2 C24_2 C25_2 C26_2 64.8(2) . . . . ?
C16_2 O16_2 C27_2 C28_2 54.31(17) . . . . ?
O16_2 C27_2 C28_2 O12_3 59.63(16) . . . . ?
C16_3 C11_3 C12_3 O12_3 -176.97(13) . . . . ?
Br3_3 C11_3 C12_3 O12_3 -0.27(18) . . . . ?
C16_3 C11_3 C12_3 C13_3 -2.5(2) . . . . ?
Br3_3 C11_3 C12_3 C13_3 174.18(10) . . . . ?
C11_3 C12_3 O12_3 C28_2 -91.40(16) . . . . ?
C13_3 C12_3 O12_3 C28_2 94.13(16) . . . . ?
C27_2 C28_2 O12_3 C12_3 -138.25(13) . . . . ?
O12_3 C12_3 C13_3 C14_3 176.16(12) . . . . ?
C11_3 C12_3 C13_3 C14_3 1.7(2) . . . . ?
O12_3 C12_3 C13_3 C21_2 -2.82(19) . . . . ?
C11_3 C12_3 C13_3 C21_2 -177.32(13) . . . . ?
C15_2 C21_2 C13_3 C14_3 100.08(15) . . . . ?
C22_2 C21_2 C13_3 C14_3 -24.66(19) . . . . ?
C15_2 C21_2 C13_3 C12_3 -81.00(16) . . . . ?
C22_2 C21_2 C13_3 C12_3 154.26(13) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.5(2) . . . . ?
C21_2 C13_3 C14_3 C15_3 178.44(13) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.1(2) . . . . ?
C13_3 C14_3 C15_3 C21_3 -177.81(13) . . . . ?
C12_3 C11_3 C16_3 O16_3 177.65(13) . . . . ?
Br3_3 C11_3 C16_3 O16_3 0.96(18) . . . . ?
C12_3 C11_3 C16_3 C15_3 2.1(2) . . . . ?
Br3_3 C11_3 C16_3 C15_3 -174.55(11) . . . . ?
C14_3 C15_3 C16_3 O16_3 -176.46(12) . . . . ?
C21_3 C15_3 C16_3 O16_3 1.56(19) . . . . ?
C14_3 C15_3 C16_3 C11_3 -0.9(2) . . . . ?
C21_3 C15_3 C16_3 C11_3 177.08(13) . . . . ?
C11_3 C16_3 O16_3 C27_3 92.53(16) . . . . ?
C15_3 C16_3 O16_3 C27_3 -91.96(16) . . . . ?
C14_3 C15_3 C21_3 C13_4 -98.45(15) . . . . ?
C16_3 C15_3 C21_3 C13_4 83.62(15) . . . . ?
C14_3 C15_3 C21_3 C22_3 27.35(18) . . . . ?
C16_3 C15_3 C21_3 C22_3 -150.58(13) . . . . ?
C15_3 C21_3 C22_3 C23_3 163.46(12) . . . . ?
C13_4 C21_3 C22_3 C23_3 -71.10(15) . . . . ?
C21_3 C22_3 C23_3 C24_3 175.82(12) . . . . ?
C22_3 C23_3 C24_3 C25_3 -71.18(19) . . . . ?
C23_3 C24_3 C25_3 C26_3 175.63(17) . . . . ?
C16_3 O16_3 C27_3 C28_3 138.19(12) . . . . ?
O16_3 C27_3 C28_3 O12_4 -61.64(16) . . . . ?
C16_4 C11_4 C12_4 O12_4 178.23(13) . . . . ?
Br4_4 C11_4 C12_4 O12_4 -4.16(18) . . . . ?
C16_4 C11_4 C12_4 C13_4 -3.8(2) . . . . ?
Br4_4 C11_4 C12_4 C13_4 173.77(10) . . . . ?
C11_4 C12_4 O12_4 C28_3 -78.41(17) . . . . ?
C13_4 C12_4 O12_4 C28_3 103.65(15) . . . . ?
C27_3 C28_3 O12_4 C12_4 -53.97(17) . . . . ?
O12_4 C12_4 C13_4 C14_4 179.87(12) . . . . ?
C11_4 C12_4 C13_4 C14_4 1.9(2) . . . . ?
O12_4 C12_4 C13_4 C21_3 0.7(2) . . . . ?
C11_4 C12_4 C13_4 C21_3 -177.24(13) . . . . ?
C15_3 C21_3 C13_4 C14_4 73.61(16) . . . . ?
C22_3 C21_3 C13_4 C14_4 -53.10(17) . . . . ?
C15_3 C21_3 C13_4 C12_4 -107.25(15) . . . . ?
C22_3 C21_3 C13_4 C12_4 126.03(14) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.2(2) . . . . ?
C21_3 C13_4 C14_4 C15_4 179.38(13) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.5(2) . . . . ?
C13_4 C14_4 C15_4 C21_4 179.29(13) . . . . ?
C12_4 C11_4 C16_4 O16_4 -177.78(13) . . . . ?
Br4_4 C11_4 C16_4 O16_4 4.61(18) . . . . ?
C12_4 C11_4 C16_4 C15_4 3.6(2) . . . . ?
Br4_4 C11_4 C16_4 C15_4 -174.03(10) . . . . ?
C14_4 C15_4 C16_4 O16_4 179.94(12) . . . . ?
C21_4 C15_4 C16_4 O16_4 0.2(2) . . . . ?
C14_4 C15_4 C16_4 C11_4 -1.4(2) . . . . ?
C21_4 C15_4 C16_4 C11_4 178.84(12) . . . . ?
C11_4 C16_4 O16_4 C27_4 77.19(16) . . . . ?
C15_4 C16_4 O16_4 C27_4 -104.16(15) . . . . ?
C14_1 C13_1 C21_4 C15_4 99.22(15) . . . . ?
C12_1 C13_1 C21_4 C15_4 -83.62(15) . . . . ?
C14_1 C13_1 C21_4 C22_4 -27.23(18) . . . . ?
C12_1 C13_1 C21_4 C22_4 149.93(12) . . . . ?
C14_4 C15_4 C21_4 C13_1 -73.13(16) . . . . ?
C16_4 C15_4 C21_4 C13_1 106.61(15) . . . . ?
C14_4 C15_4 C21_4 C22_4 53.48(17) . . . . ?
C16_4 C15_4 C21_4 C22_4 -126.78(14) . . . . ?
C13_1 C21_4 C22_4 C23_4 -161.19(12) . . . . ?
C15_4 C21_4 C22_4 C23_4 72.78(15) . . . . ?
C21_4 C22_4 C23_4 C24_4 -170.68(12) . . . . ?
C22_4 C23_4 C24_4 C25_4 -175.43(13) . . . . ?
C23_4 C24_4 C25_4 C26_4 -167.39(15) . . . . ?
C16_4 O16_4 C27_4 C28_4 53.64(16) . . . . ?
C12_1 O12_1 C28_4 C27_4 -138.77(13) . . . . ?
O16_4 C27_4 C28_4 O12_1 62.31(16) . . . . ?
C16_5 C11_5 C12_5 O12_5 -175.11(13) . . . . ?
Br5_5 C11_5 C12_5 O12_5 4.12(19) . . . . ?
C16_5 C11_5 C12_5 C13_5 1.4(2) . . . . ?
Br5_5 C11_5 C12_5 C13_5 -179.38(11) . . . . ?
C11_5 C12_5 O12_5 C28_8 -88.82(17) . . . . ?
C13_5 C12_5 O12_5 C28_8 94.66(16) . . . . ?
O12_5 C12_5 C13_5 C14_5 175.56(12) . . . . ?
C11_5 C12_5 C13_5 C14_5 -1.0(2) . . . . ?
O12_5 C12_5 C13_5 C21_8 -4.7(2) . . . . ?
C11_5 C12_5 C13_5 C21_8 178.82(13) . . . . ?
C12_5 C13_5 C14_5 C15_5 -0.5(2) . . . . ?
C21_8 C13_5 C14_5 C15_5 179.74(13) . . . . ?
C13_5 C14_5 C15_5 C16_5 1.5(2) . . . . ?
C13_5 C14_5 C15_5 C21_5 -176.99(13) . . . . ?
C12_5 C11_5 C16_5 O16_5 174.88(13) . . . . ?
Br5_5 C11_5 C16_5 O16_5 -4.36(19) . . . . ?
C12_5 C11_5 C16_5 C15_5 -0.3(2) . . . . ?
Br5_5 C11_5 C16_5 C15_5 -179.58(11) . . . . ?
C14_5 C15_5 C16_5 O16_5 -176.31(13) . . . . ?
C21_5 C15_5 C16_5 O16_5 2.2(2) . . . . ?
C14_5 C15_5 C16_5 C11_5 -1.1(2) . . . . ?
C21_5 C15_5 C16_5 C11_5 177.49(13) . . . . ?
C11_5 C16_5 O16_5 C27_5 92.88(16) . . . . ?
C15_5 C16_5 O16_5 C27_5 -91.91(16) . . . . ?
C14_5 C15_5 C21_5 C13_6 -96.64(16) . . . . ?
C16_5 C15_5 C21_5 C13_6 84.86(16) . . . . ?
C14_5 C15_5 C21_5 C22_5 29.51(19) . . . . ?
C16_5 C15_5 C21_5 C22_5 -148.99(13) . . . . ?
C15_5 C21_5 C22_5 C23_5 165.31(13) . . . . ?
C13_6 C21_5 C22_5 C23_5 -69.15(17) . . . . ?
C21_5 C22_5 C23_5 C24_5 176.75(14) . . . . ?
C22_5 C23_5 C24_5 C25_5 175.63(18) . . . . ?
C23_5 C24_5 C25_5 C26_5 176.5(2) . . . . ?
C16_5 O16_5 C27_5 C28_5 136.43(13) . . . . ?
O16_5 C27_5 C28_5 O12_6 -61.68(17) . . . . ?
C16_6 C11_6 C12_6 O12_6 -178.81(13) . . . . ?
Br6_6 C11_6 C12_6 O12_6 -2.69(19) . . . . ?
C16_6 C11_6 C12_6 C13_6 -2.1(2) . . . . ?
Br6_6 C11_6 C12_6 C13_6 174.00(11) . . . . ?
C11_6 C12_6 O12_6 C28_5 -79.52(17) . . . . ?
C13_6 C12_6 O12_6 C28_5 103.80(15) . . . . ?
C27_5 C28_5 O12_6 C12_6 -53.63(17) . . . . ?
O12_6 C12_6 C13_6 C14_6 177.90(13) . . . . ?
C11_6 C12_6 C13_6 C14_6 1.2(2) . . . . ?
O12_6 C12_6 C13_6 C21_5 -0.6(2) . . . . ?
C11_6 C12_6 C13_6 C21_5 -177.34(13) . . . . ?
C15_5 C21_5 C13_6 C14_6 73.60(17) . . . . ?
C22_5 C21_5 C13_6 C14_6 -53.28(18) . . . . ?
C15_5 C21_5 C13_6 C12_6 -107.93(15) . . . . ?
C22_5 C21_5 C13_6 C12_6 125.19(14) . . . . ?
C12_6 C13_6 C14_6 C15_6 -0.7(2) . . . . ?
C21_5 C13_6 C14_6 C15_6 177.77(13) . . . . ?
C13_6 C14_6 C15_6 C16_6 1.2(2) . . . . ?
C13_6 C14_6 C15_6 C21_6 -176.54(13) . . . . ?
C14_6 C15_6 C16_6 O16_6 -178.28(13) . . . . ?
C21_6 C15_6 C16_6 O16_6 -0.6(2) . . . . ?
C14_6 C15_6 C16_6 C11_6 -2.0(2) . . . . ?
C21_6 C15_6 C16_6 C11_6 175.66(13) . . . . ?
C12_6 C11_6 C16_6 O16_6 178.79(13) . . . . ?
Br6_6 C11_6 C16_6 O16_6 2.66(19) . . . . ?
C12_6 C11_6 C16_6 C15_6 2.6(2) . . . . ?
Br6_6 C11_6 C16_6 C15_6 -173.55(11) . . . . ?
C15_6 C16_6 O16_6 C27_6 -105.80(16) . . . . ?
C11_6 C16_6 O16_6 C27_6 77.99(18) . . . . ?
C16_6 C15_6 C21_6 C15_7 104.93(15) . . . . ?
C14_6 C15_6 C21_6 C15_7 -77.44(17) . . . . ?
C16_6 C15_6 C21_6 C22_6 -130.22(14) . . . . ?
C14_6 C15_6 C21_6 C22_6 47.42(18) . . . . ?
C15_7 C21_6 C22_6 C23_6 -175.98(12) . . . . ?
C15_6 C21_6 C22_6 C23_6 59.94(16) . . . . ?
C21_6 C22_6 C23_6 C24_6 -166.15(13) . . . . ?
C22_6 C23_6 C24_6 C25_6 -177.52(15) . . . . ?
C23_6 C24_6 C25_6 C26_6 175.92(19) . . . . ?
C16_6 O16_6 C27_6 C28_6 57.16(18) . . . . ?
O16_6 C27_6 C28_6 O12_7 58.63(16) . . . . ?
C16_7 C11_7 C12_7 O12_7 -174.97(14) . . . . ?
Br7_7 C11_7 C12_7 O12_7 4.5(2) . . . . ?
C16_7 C11_7 C12_7 C15_7 2.7(2) . . . . ?
Br7_7 C11_7 C12_7 C15_7 -177.85(11) . . . . ?
C11_7 C12_7 O12_7 C28_6 -88.60(17) . . . . ?
C15_7 C12_7 O12_7 C28_6 93.77(17) . . . . ?
C27_6 C28_6 O12_7 C12_7 -136.16(13) . . . . ?
C16_7 C13_7 C14_7 C15_7 1.6(2) . . . . ?
C21_7 C13_7 C14_7 C15_7 -177.19(13) . . . . ?
C13_7 C14_7 C15_7 C12_7 -1.2(2) . . . . ?
C13_7 C14_7 C15_7 C21_6 178.85(13) . . . . ?
O12_7 C12_7 C15_7 C14_7 176.68(13) . . . . ?
C11_7 C12_7 C15_7 C14_7 -1.0(2) . . . . ?
O12_7 C12_7 C15_7 C21_6 -3.3(2) . . . . ?
C11_7 C12_7 C15_7 C21_6 179.00(13) . . . . ?
C15_6 C21_6 C15_7 C14_7 97.62(16) . . . . ?
C22_6 C21_6 C15_7 C14_7 -26.68(18) . . . . ?
C15_6 C21_6 C15_7 C12_7 -82.35(16) . . . . ?
C22_6 C21_6 C15_7 C12_7 153.35(13) . . . . ?
C12_7 C11_7 C16_7 O16_7 173.57(14) . . . . ?
Br7_7 C11_7 C16_7 O16_7 -5.9(2) . . . . ?
C12_7 C11_7 C16_7 C13_7 -2.2(2) . . . . ?
Br7_7 C11_7 C16_7 C13_7 178.31(11) . . . . ?
C14_7 C13_7 C16_7 O16_7 -175.72(13) . . . . ?
C21_7 C13_7 C16_7 O16_7 3.1(2) . . . . ?
C14_7 C13_7 C16_7 C11_7 0.1(2) . . . . ?
C21_7 C13_7 C16_7 C11_7 178.92(13) . . . . ?
C11_7 C16_7 O16_7 C27_7 91.49(17) . . . . ?
C13_7 C16_7 O16_7 C27_7 -92.75(17) . . . . ?
C14_7 C13_7 C21_7 C13_8 -95.95(16) . . . . ?
C16_7 C13_7 C21_7 C13_8 85.23(16) . . . . ?
C14_7 C13_7 C21_7 C22_7 30.40(19) . . . . ?
C16_7 C13_7 C21_7 C22_7 -148.42(14) . . . . ?
C13_7 C21_7 C22_7 C23_7 159.28(14) . . . . ?
C13_8 C21_7 C22_7 C23_7 -75.26(17) . . . . ?
C21_7 C22_7 C23_7 C24_7 167.29(14) . . . . ?
C22_7 C23_7 C24_7 C25_7 178.08(17) . . . . ?
C23_7 C24_7 C25_7 C26_7 176.57(19) . . . . ?
C16_7 O16_7 C27_7 C28_7 134.23(14) . . . . ?
O16_7 C27_7 C28_7 O12_8 -61.90(17) . . . . ?
C16_8 C11_8 C12_8 O12_8 -175.34(14) . . . . ?
Br8_8 C11_8 C12_8 O12_8 -0.4(2) . . . . ?
C16_8 C11_8 C12_8 C13_8 -0.8(2) . . . . ?
Br8_8 C11_8 C12_8 C13_8 174.07(11) . . . . ?
C11_8 C12_8 O12_8 C28_7 -79.14(18) . . . . ?
C13_8 C12_8 O12_8 C28_7 106.37(16) . . . . ?
C27_7 C28_7 O12_8 C12_8 -52.55(18) . . . . ?
O12_8 C12_8 C13_8 C14_8 175.77(13) . . . . ?
C11_8 C12_8 C13_8 C14_8 1.2(2) . . . . ?
O12_8 C12_8 C13_8 C21_7 -4.3(2) . . . . ?
C11_8 C12_8 C13_8 C21_7 -178.86(13) . . . . ?
C13_7 C21_7 C13_8 C14_8 75.19(17) . . . . ?
C22_7 C21_7 C13_8 C14_8 -51.90(19) . . . . ?
C13_7 C21_7 C13_8 C12_8 -104.76(15) . . . . ?
C22_7 C21_7 C13_8 C12_8 128.15(14) . . . . ?
C12_8 C13_8 C14_8 C15_8 -1.4(2) . . . . ?
C21_7 C13_8 C14_8 C15_8 178.65(14) . . . . ?
C13_8 C14_8 C15_8 C16_8 1.2(2) . . . . ?
C13_8 C14_8 C15_8 C21_8 -177.46(13) . . . . ?
C12_8 C11_8 C16_8 O16_8 175.20(14) . . . . ?
Br8_8 C11_8 C16_8 O16_8 0.32(19) . . . . ?
C12_8 C11_8 C16_8 C15_8 0.6(2) . . . . ?
Br8_8 C11_8 C16_8 C15_8 -174.29(11) . . . . ?
C14_8 C15_8 C16_8 O16_8 -175.38(13) . . . . ?
C21_8 C15_8 C16_8 O16_8 3.3(2) . . . . ?
C14_8 C15_8 C16_8 C11_8 -0.7(2) . . . . ?
C21_8 C15_8 C16_8 C11_8 177.92(13) . . . . ?
C11_8 C16_8 O16_8 C27_8 78.86(18) . . . . ?
C15_8 C16_8 O16_8 C27_8 -106.53(15) . . . . ?
C14_5 C13_5 C21_8 C15_8 95.32(15) . . . . ?
C12_5 C13_5 C21_8 C15_8 -84.45(16) . . . . ?
C14_5 C13_5 C21_8 C22_8 -30.86(18) . . . . ?
C12_5 C13_5 C21_8 C22_8 149.36(13) . . . . ?
C14_8 C15_8 C21_8 C13_5 -76.66(17) . . . . ?
C16_8 C15_8 C21_8 C13_5 104.75(15) . . . . ?
C14_8 C15_8 C21_8 C22_8 50.75(18) . . . . ?
C16_8 C15_8 C21_8 C22_8 -127.84(14) . . . . ?
C13_5 C21_8 C22_8 C23_8 -166.83(12) . . . . ?
C15_8 C21_8 C22_8 C23_8 67.46(15) . . . . ?
C21_8 C22_8 C23_8 C24_8 -163.08(13) . . . . ?
C22_8 C23_8 C24_8 C25_8 -177.26(15) . . . . ?
C23_8 C24_8 C25_8 C26_8 173.97(19) . . . . ?
C16_8 O16_8 C27_8 C28_8 54.65(17) . . . . ?
C12_5 O12_5 C28_8 C27_8 -135.03(13) . . . . ?
O16_8 C27_8 C28_8 O12_5 60.29(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 973362'

data_pc0902m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
CJ-1 ethano 3-pyridyl CVT, (ethanol)9
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C76 H84 N4 O8)2 (C2 H6 O)9
;
_chemical_formula_sum            'C170 H222 N8 O25'
_chemical_formula_weight         2777.56

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7536(6)
_cell_length_b                   13.7525(7)
_cell_length_c                   24.5901(12)
_cell_angle_alpha                105.279(2)
_cell_angle_beta                 95.784(2)
_cell_angle_gamma                102.120(2)
_cell_volume                     4011.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1498
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59661
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         31.51
_reflns_number_total             25761
_reflns_number_gt                15075
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The "EADP" command was applied to pairwise constrain the thermal parameters of
 the disordered side chains. The "SIMU" command was applied to restrain the
 thermal parameters of the last two atoms on each disordered side chain
 (labelled "C25A/B" "C26A/B"). The "DFIX" command restrained the bond lengths
 and angles of the alkyl side chains. The ethanol solvent molecules were
 restrained to similar geometries using the "SAME" command, and the thermal
 parameters for each molecule were constrained with the "EADP" command.
 Occupancies for the disordered solvent molecules were allowed to vary until
 late in refinement, at which point their occupancies were fixed.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25761
_refine_ls_number_parameters     922
_refine_ls_number_restraints     991
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.3349
_refine_ls_wR_factor_gt          0.2796
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11_1 C -0.3991(2) -0.06039(18) -0.25121(11) 0.0269(5) Uani 1 1 d U . .
C12_1 C -0.46727(19) -0.15801(18) -0.25675(11) 0.0251(4) Uani 1 1 d U . .
O12_1 O -0.56838(14) -0.16345(14) -0.23985(9) 0.0312(4) Uani 1 1 d U . .
C13_1 C -0.43902(18) -0.25013(17) -0.28195(10) 0.0221(4) Uani 1 1 d U . .
C14_1 C -0.33856(18) -0.24193(17) -0.29999(9) 0.0219(4) Uani 1 1 d U . .
H14_1 H -0.3170 -0.3040 -0.3160 0.026 Uiso 1 1 calc R . .
C15_1 C -0.26804(18) -0.14691(18) -0.29567(10) 0.0229(4) Uani 1 1 d U D .
C16_1 C -0.29971(19) -0.05649(18) -0.27061(10) 0.0245(4) Uani 1 1 d U . .
O16_1 O -0.23405(14) 0.03883(13) -0.26937(8) 0.0278(4) Uani 1 1 d U . .
C21_1 C -0.51680(18) -0.35604(17) -0.29093(10) 0.0222(4) Uani 1 1 d U . .
H21_1 H -0.5873 -0.3425 -0.2806 0.027 Uiso 1 1 calc R . .
C22_1 C -0.5404(2) -0.42150(18) -0.35368(10) 0.0258(5) Uani 1 1 d U . .
H22A_1 H -0.4711 -0.4321 -0.3660 0.031 Uiso 1 1 calc R . .
H22B_1 H -0.5874 -0.4907 -0.3570 0.031 Uiso 1 1 calc R . .
C23_1 C -0.5956(2) -0.3729(2) -0.39360(11) 0.0308(5) Uani 1 1 d U . .
H23A_1 H -0.6624 -0.3576 -0.3798 0.037 Uiso 1 1 calc R . .
H23B_1 H -0.5464 -0.3062 -0.3926 0.037 Uiso 1 1 calc R . .
C24_1 C -0.6255(2) -0.4429(2) -0.45488(11) 0.0341(6) Uani 1 1 d U . .
H24A_1 H -0.5590 -0.4607 -0.4677 0.041 Uiso 1 1 calc R . .
H24B_1 H -0.6768 -0.5084 -0.4557 0.041 Uiso 1 1 calc R . .
C25_1 C -0.6765(3) -0.3967(3) -0.49698(13) 0.0440(7) Uani 1 1 d U . .
H25A_1 H -0.7418 -0.3765 -0.4837 0.053 Uiso 1 1 calc R . .
H25B_1 H -0.6243 -0.3327 -0.4976 0.053 Uiso 1 1 calc R . .
C26_1 C -0.7090(3) -0.4698(3) -0.55703(13) 0.0485(8) Uani 1 1 d U . .
H26A_1 H -0.6634 -0.4427 -0.5821 0.073 Uiso 1 1 calc R . .
H26B_1 H -0.7855 -0.4755 -0.5709 0.073 Uiso 1 1 calc R . .
H26C_1 H -0.6992 -0.5386 -0.5570 0.073 Uiso 1 1 calc R . .
C27_1 C -0.5680(2) -0.1481(2) -0.17967(13) 0.0337(6) Uani 1 1 d U . .
H27A_1 H -0.6442 -0.1611 -0.1728 0.040 Uiso 1 1 calc R . .
H27B_1 H -0.5320 -0.0746 -0.1590 0.040 Uiso 1 1 calc R . .
C28_1 C -0.5118(2) -0.2164(2) -0.15506(12) 0.0312(5) Uani 1 1 d U . .
H28A_1 H -0.4362 -0.2064 -0.1628 0.037 Uiso 1 1 calc R . .
H28B_1 H -0.5092 -0.1970 -0.1131 0.037 Uiso 1 1 calc R . .
C31_1 C -0.4379(2) 0.03563(19) -0.22918(13) 0.0327(5) Uani 1 1 d U B .
C32_1 C -0.5055(3) 0.0655(2) -0.26553(17) 0.0451(7) Uani 1 1 d U . .
H32_1 H -0.5250 0.0269 -0.3048 0.054 Uiso 1 1 calc R A 1
C33_1 C -0.5450(3) 0.1521(3) -0.2445(2) 0.0586(11) Uani 0.49(4) 1 d PU B 1
H33_1 H -0.5918 0.1740 -0.2689 0.070 Uiso 0.49(4) 1 calc PR B 1
N33_1 N -0.5450(3) 0.1521(3) -0.2445(2) 0.0586(11) Uani 0.51(4) 1 d PU B 2
C34_1 C -0.5147(3) 0.2052(2) -0.1877(2) 0.0599(11) Uani 1 1 d U . .
H34_1 H -0.5417 0.2647 -0.1735 0.072 Uiso 1 1 calc R B 1
N35_1 N -0.4505(3) 0.1791(2) -0.15147(17) 0.0549(10) Uani 0.49(4) 1 d PU B 1
C35_1 C -0.4505(3) 0.1791(2) -0.15147(17) 0.0549(10) Uani 0.51(4) 1 d PU B 2
H35_1 H -0.4321 0.2183 -0.1123 0.066 Uiso 0.51(4) 1 calc PR B 2
C36_1 C -0.4117(3) 0.0947(2) -0.17201(15) 0.0440(7) Uani 1 1 d U . .
H36_1 H -0.3650 0.0750 -0.1465 0.053 Uiso 1 1 calc R B 1
C11_2 C -0.47161(19) -0.44109(18) -0.15682(10) 0.0245(4) Uani 1 1 d U . .
C12_2 C -0.40866(19) -0.51167(18) -0.17339(10) 0.0241(4) Uani 1 1 d U . .
O12_2 O -0.37927(14) -0.56409(14) -0.13577(7) 0.0274(4) Uani 1 1 d U . .
C13_2 C -0.37906(18) -0.53447(17) -0.22767(10) 0.0220(4) Uani 1 1 d U . .
C14_2 C -0.41412(18) -0.48299(17) -0.26525(10) 0.0220(4) Uani 1 1 d U . .
H14_2 H -0.3947 -0.4975 -0.3023 0.026 Uiso 1 1 calc R . .
C15_2 C -0.47648(18) -0.41131(17) -0.25045(10) 0.0223(4) Uani 1 1 d U . .
C16_2 C -0.50392(18) -0.39113(17) -0.19561(10) 0.0241(4) Uani 1 1 d U . .
O16_2 O -0.56970(14) -0.32403(13) -0.18028(8) 0.0280(4) Uani 1 1 d U . .
C21_2 C -0.31523(19) -0.61605(17) -0.24393(10) 0.0234(4) Uani 1 1 d U . .
H21_2 H -0.3355 -0.6657 -0.2213 0.028 Uiso 1 1 calc R . .
C22_2 C -0.3454(2) -0.68056(18) -0.30716(10) 0.0252(4) Uani 1 1 d U . .
H22A_2 H -0.4254 -0.7063 -0.3173 0.030 Uiso 1 1 calc R . .
H22B_2 H -0.3209 -0.6357 -0.3313 0.030 Uiso 1 1 calc R . .
C23_2 C -0.2935(2) -0.7727(2) -0.31938(12) 0.0338(6) Uani 1 1 d U . .
H23A_2 H -0.3067 -0.8095 -0.2902 0.041 Uiso 1 1 calc R . .
H23B_2 H -0.2139 -0.7463 -0.3157 0.041 Uiso 1 1 calc R . .
C24_2 C -0.3366(3) -0.8505(2) -0.37879(13) 0.0431(7) Uani 1 1 d U . .
H24A_2 H -0.3029 -0.9099 -0.3822 0.052 Uiso 1 1 calc R . .
H24B_2 H -0.4160 -0.8776 -0.3821 0.052 Uiso 1 1 calc R . .
C25_2 C -0.3155(4) -0.8066(3) -0.42757(16) 0.0628(11) Uani 1 1 d U . .
H25A_2 H -0.2372 -0.7718 -0.4217 0.075 Uiso 1 1 calc R . .
H25B_2 H -0.3569 -0.7531 -0.4270 0.075 Uiso 1 1 calc R . .
C26_2 C -0.3464(7) -0.8876(4) -0.4862(2) 0.103(2) Uani 1 1 d U . .
H26A_2 H -0.3635 -0.8540 -0.5154 0.154 Uiso 1 1 calc R . .
H26B_2 H -0.4102 -0.9417 -0.4863 0.154 Uiso 1 1 calc R . .
H26C_2 H -0.2855 -0.9190 -0.4947 0.154 Uiso 1 1 calc R . .
C27_2 C -0.2730(2) -0.5210(2) -0.10258(11) 0.0294(5) Uani 1 1 d U . .
H27A_2 H -0.2784 -0.4821 -0.0633 0.035 Uiso 1 1 calc R . .
H27B_2 H -0.2298 -0.4718 -0.1197 0.035 Uiso 1 1 calc R . .
C28_2 C -0.2169(2) -0.6061(2) -0.10042(11) 0.0329(5) Uani 1 1 d U . .
H28A_2 H -0.1496 -0.5761 -0.0718 0.039 Uiso 1 1 calc R . .
H28B_2 H -0.2649 -0.6586 -0.0872 0.039 Uiso 1 1 calc R . .
C31_2 C -0.5031(2) -0.4201(2) -0.09890(11) 0.0285(5) Uani 1 1 d U . .
C32_2 C -0.5985(3) -0.4713(4) -0.08791(14) 0.0590(11) Uani 1 1 d U . .
H32_2 H -0.6489 -0.5242 -0.1175 0.071 Uiso 1 1 calc R . .
C33_2 C -0.6204(3) -0.4444(5) -0.03250(17) 0.0776(15) Uani 1 1 d U . .
H33_2 H -0.6877 -0.4779 -0.0245 0.093 Uiso 1 1 calc R . .
C34_2 C -0.5499(3) -0.3737(4) 0.00917(15) 0.0578(10) Uani 1 1 d U . .
H34_2 H -0.5655 -0.3611 0.0470 0.069 Uiso 1 1 calc R . .
N35_2 N -0.4580(4) -0.3192(4) 0.00031(15) 0.1023(18) Uani 1 1 d U . .
C36_2 C -0.4363(4) -0.3459(4) -0.05315(17) 0.0863(18) Uani 1 1 d U . .
H36_2 H -0.3688 -0.3101 -0.0598 0.104 Uiso 1 1 calc R . .
C11_3 C -0.02144(19) -0.55569(18) -0.16747(10) 0.0233(4) Uani 1 1 d U . .
C12_3 C 0.03299(18) -0.49156(18) -0.19687(10) 0.0230(4) Uani 1 1 d U . .
O12_3 O 0.14489(13) -0.45556(14) -0.18351(7) 0.0263(3) Uani 1 1 d U . .
C13_3 C -0.02272(18) -0.46739(17) -0.24157(9) 0.0218(4) Uani 1 1 d U D .
C14_3 C -0.13490(19) -0.50683(17) -0.25488(10) 0.0225(4) Uani 1 1 d U . .
H14_3 H -0.1738 -0.4904 -0.2849 0.027 Uiso 1 1 calc R . .
C15_3 C -0.19301(18) -0.56954(17) -0.22616(10) 0.0220(4) Uani 1 1 d U . .
C16_3 C -0.13426(19) -0.59182(17) -0.18178(10) 0.0234(4) Uani 1 1 d U . .
O16_3 O -0.18909(14) -0.65757(14) -0.15402(8) 0.0278(4) Uani 1 1 d U . .
C21_3 C 0.03849(19) -0.40281(18) -0.27547(10) 0.0233(4) Uani 1 1 d U . .
H21_3 H 0.1177 -0.3927 -0.2620 0.028 Uiso 1 1 calc R C 1
C22A_3 C 0.0165(3) -0.4618(2) -0.33959(11) 0.0391(6) Uani 0.449(4) 1 d PDU D 1
H22A_3 H 0.0165 -0.5350 -0.3425 0.047 Uiso 0.449(4) 1 calc PR D 1
H22B_3 H -0.0587 -0.4619 -0.3543 0.047 Uiso 0.449(4) 1 calc PR D 1
C23A_3 C 0.0796(6) -0.4336(5) -0.3770(3) 0.0420(9) Uani 0.449(4) 1 d PDU D 1
H23A_3 H 0.1543 -0.4383 -0.3648 0.050 Uiso 0.449(4) 1 calc PR D 1
H23B_3 H 0.0830 -0.3597 -0.3738 0.050 Uiso 0.449(4) 1 calc PR D 1
C24A_3 C 0.0441(8) -0.4965(6) -0.4403(3) 0.0534(12) Uani 0.449(4) 1 d PDU D 1
H24A_3 H -0.0293 -0.4893 -0.4531 0.064 Uiso 0.449(4) 1 calc PR D 1
H24B_3 H 0.0942 -0.4648 -0.4627 0.064 Uiso 0.449(4) 1 calc PR D 1
C25A_3 C 0.0407(10) -0.6099(9) -0.4548(4) 0.079(2) Uani 0.449(4) 1 d PDU D 1
H25A_3 H -0.0109 -0.6429 -0.4336 0.095 Uiso 0.449(4) 1 calc PR D 1
H25B_3 H 0.1136 -0.6181 -0.4420 0.095 Uiso 0.449(4) 1 calc PR D 1
C26A_3 C 0.006(4) -0.667(3) -0.5187(9) 0.133(9) Uani 0.449(4) 1 d PDU D 1
H26A_3 H 0.0052 -0.7405 -0.5254 0.199 Uiso 0.449(4) 1 calc PR D 1
H26B_3 H 0.0585 -0.6361 -0.5400 0.199 Uiso 0.449(4) 1 calc PR D 1
H26C_3 H -0.0662 -0.6601 -0.5317 0.199 Uiso 0.449(4) 1 calc PR D 1
C22B_3 C 0.0165(3) -0.4618(2) -0.33959(11) 0.0391(6) Uani 0.551(4) 1 d PDU D 2
H22C_3 H -0.0624 -0.4934 -0.3521 0.047 Uiso 0.551(4) 1 calc PR D 2
H22D_3 H 0.0392 -0.4124 -0.3616 0.047 Uiso 0.551(4) 1 calc PR D 2
C23B_3 C 0.0773(5) -0.5457(4) -0.3519(2) 0.0420(9) Uani 0.551(4) 1 d PDU D 2
H23C_3 H 0.0436 -0.6014 -0.3360 0.050 Uiso 0.551(4) 1 calc PR D 2
H23D_3 H 0.1529 -0.5161 -0.3313 0.050 Uiso 0.551(4) 1 calc PR D 2
C24B_3 C 0.0811(6) -0.5948(5) -0.4147(2) 0.0534(12) Uani 0.551(4) 1 d PDU D 2
H24C_3 H 0.1205 -0.5409 -0.4303 0.064 Uiso 0.551(4) 1 calc PR D 2
H24D_3 H 0.1221 -0.6491 -0.4178 0.064 Uiso 0.551(4) 1 calc PR D 2
C25B_3 C -0.0291(7) -0.6419(9) -0.4493(3) 0.079(2) Uani 0.551(4) 1 d PDU D 2
H25C_3 H -0.0687 -0.5871 -0.4487 0.095 Uiso 0.551(4) 1 calc PR D 2
H25D_3 H -0.0705 -0.6929 -0.4326 0.095 Uiso 0.551(4) 1 calc PR D 2
C26B_3 C -0.020(3) -0.697(2) -0.5124(7) 0.133(9) Uani 0.551(4) 1 d PDU D 2
H26D_3 H -0.0936 -0.7297 -0.5346 0.199 Uiso 0.551(4) 1 calc PR D 2
H26E_3 H 0.0196 -0.7511 -0.5129 0.199 Uiso 0.551(4) 1 calc PR D 2
H26F_3 H 0.0181 -0.6463 -0.5294 0.199 Uiso 0.551(4) 1 calc PR D 2
C27_3 C 0.1843(2) -0.36517(19) -0.13462(11) 0.0278(5) Uani 1 1 d U . .
H27A_3 H 0.2640 -0.3410 -0.1315 0.033 Uiso 1 1 calc R . .
H27B_3 H 0.1699 -0.3852 -0.0998 0.033 Uiso 1 1 calc R . .
C28_3 C 0.1338(2) -0.27634(19) -0.13675(10) 0.0257(4) Uani 1 1 d U . .
H28A_3 H 0.0537 -0.3004 -0.1420 0.031 Uiso 1 1 calc R . .
H28B_3 H 0.1586 -0.2200 -0.1002 0.031 Uiso 1 1 calc R . .
C31_3 C 0.04098(19) -0.59470(18) -0.12690(10) 0.0260(5) Uani 1 1 d U . .
C32_3 C 0.0847(2) -0.6784(2) -0.14844(12) 0.0322(5) Uani 1 1 d U . .
H32_3 H 0.0770 -0.7086 -0.1885 0.039 Uiso 1 1 calc R . .
C33_3 C 0.1396(2) -0.7175(2) -0.11091(13) 0.0391(6) Uani 1 1 d U . .
H33_3 H 0.1702 -0.7747 -0.1247 0.047 Uiso 1 1 calc R . .
C34_3 C 0.1486(3) -0.6708(2) -0.05273(14) 0.0441(7) Uani 1 1 d U . .
H34_3 H 0.1855 -0.6983 -0.0271 0.053 Uiso 1 1 calc R . .
N35_3 N 0.1089(2) -0.5902(2) -0.03080(11) 0.0428(6) Uani 1 1 d U . .
C36_3 C 0.0567(2) -0.5525(2) -0.06755(11) 0.0326(5) Uani 1 1 d U . .
H36_3 H 0.0289 -0.4939 -0.0524 0.039 Uiso 1 1 calc R . .
C11_4 C 0.06817(18) -0.11510(18) -0.20200(10) 0.0227(4) Uani 1 1 d U D .
C12_4 C -0.01193(19) -0.09303(17) -0.23661(10) 0.0229(4) Uani 1 1 d U . .
O12_4 O -0.01961(14) 0.00903(13) -0.22605(8) 0.0265(3) Uani 1 1 d U . .
C13_4 C -0.07842(18) -0.17017(18) -0.28367(10) 0.0220(4) Uani 1 1 d U D .
C14_4 C -0.06214(18) -0.27002(18) -0.29557(9) 0.0222(4) Uani 1 1 d U . .
H14_4 H -0.1067 -0.3228 -0.3275 0.027 Uiso 1 1 calc R D .
C15_4 C 0.01715(18) -0.29562(18) -0.26243(10) 0.0216(4) Uani 1 1 d U D .
C16_4 C 0.08143(18) -0.21638(18) -0.21556(10) 0.0226(4) Uani 1 1 d U . .
O16_4 O 0.16415(13) -0.23723(14) -0.18310(7) 0.0258(3) Uani 1 1 d U D .
C21_4 C -0.16328(19) -0.14181(18) -0.32054(10) 0.0228(4) Uani 1 1 d U . .
H21_4 H -0.1339 -0.0677 -0.3192 0.027 Uiso 1 1 calc R D .
C22_4 C -0.1855(2) -0.2061(2) -0.38356(10) 0.0277(5) Uani 1 1 d U D .
H22A_4 H -0.1154 -0.2049 -0.3977 0.033 Uiso 1 1 calc R E 1
H22B_4 H -0.2206 -0.2792 -0.3868 0.033 Uiso 1 1 calc R E 1
C23A_4 C -0.2579(3) -0.1663(2) -0.42113(11) 0.0359(6) Uani 0.919(8) 1 d PDU D 1
H23A_4 H -0.3246 -0.1604 -0.4045 0.043 Uiso 0.919(8) 1 calc PR D 1
H23B_4 H -0.2193 -0.0957 -0.4209 0.043 Uiso 0.919(8) 1 calc PR D 1
C24A_4 C -0.2901(4) -0.2346(3) -0.48223(14) 0.0443(10) Uani 0.919(8) 1 d PDU D
1
H24A_4 H -0.3333 -0.3036 -0.4825 0.053 Uiso 0.919(8) 1 calc PR D 1
H24B_4 H -0.2233 -0.2450 -0.4978 0.053 Uiso 0.919(8) 1 calc PR D 1
C25A_4 C -0.3554(5) -0.1923(4) -0.52146(17) 0.0604(14) Uani 0.919(8) 1 d PDU D
1
H25A_4 H -0.4227 -0.1825 -0.5063 0.073 Uiso 0.919(8) 1 calc PR D 1
H25B_4 H -0.3126 -0.1232 -0.5213 0.073 Uiso 0.919(8) 1 calc PR D 1
C26A_4 C -0.3858(6) -0.2620(5) -0.58226(19) 0.088(2) Uani 0.919(8) 1 d PDU D 1
H26A_4 H -0.4270 -0.2301 -0.6054 0.131 Uiso 0.919(8) 1 calc PR D 1
H26B_4 H -0.4306 -0.3298 -0.5830 0.131 Uiso 0.919(8) 1 calc PR D 1
H26C_4 H -0.3197 -0.2713 -0.5978 0.131 Uiso 0.919(8) 1 calc PR D 1
C23B_4 C -0.2579(3) -0.1663(2) -0.42113(11) 0.0359(6) Uani 0.081(8) 1 d PDU D 2
H23C_4 H -0.2305 -0.0905 -0.4145 0.043 Uiso 0.081(8) 1 calc PR D 2
H23D_4 H -0.3335 -0.1805 -0.4135 0.043 Uiso 0.081(8) 1 calc PR D 2
C24B_4 C -0.252(4) -0.227(4) -0.4828(9) 0.0443(10) Uani 0.081(8) 1 d PDU D 2
H24C_4 H -0.1753 -0.2140 -0.4891 0.053 Uiso 0.081(8) 1 calc PR D 2
H24D_4 H -0.2789 -0.3028 -0.4885 0.053 Uiso 0.081(8) 1 calc PR D 2
C25B_4 C -0.321(4) -0.193(5) -0.5262(11) 0.0604(14) Uani 0.081(8) 1 d PDU D 2
H25C_4 H -0.3134 -0.1174 -0.5122 0.073 Uiso 0.081(8) 1 calc PR D 2
H25D_4 H -0.2944 -0.2086 -0.5632 0.073 Uiso 0.081(8) 1 calc PR D 2
C26B_4 C -0.441(4) -0.250(5) -0.535(2) 0.088(2) Uani 0.081(8) 1 d PDU D 2
H26D_4 H -0.4844 -0.2234 -0.5601 0.131 Uiso 0.081(8) 1 calc PR D 2
H26E_4 H -0.4663 -0.2394 -0.4980 0.131 Uiso 0.081(8) 1 calc PR D 2
H26F_4 H -0.4497 -0.3250 -0.5526 0.131 Uiso 0.081(8) 1 calc PR D 2
C27_4 C -0.0974(2) 0.03741(19) -0.19051(11) 0.0282(5) Uani 1 1 d U . .
H27A_4 H -0.0590 0.0801 -0.1518 0.034 Uiso 1 1 calc R . .
H27B_4 H -0.1459 -0.0261 -0.1868 0.034 Uiso 1 1 calc R . .
C28_4 C -0.1640(2) 0.09784(19) -0.21570(12) 0.0314(5) Uani 1 1 d U . .
H28A_4 H -0.2094 0.1248 -0.1878 0.038 Uiso 1 1 calc R . .
H28B_4 H -0.1141 0.1584 -0.2216 0.038 Uiso 1 1 calc R . .
C31_4 C 0.13814(19) -0.03389(18) -0.15116(10) 0.0253(4) Uani 1 1 d U . .
C32_4 C 0.2448(2) 0.0129(2) -0.15250(12) 0.0309(5) Uani 1 1 d U D .
H32_4 H 0.2741 -0.0032 -0.1869 0.037 Uiso 1 1 calc R . .
C33_4 C 0.3086(2) 0.0838(2) -0.10290(13) 0.0368(6) Uani 1 1 d U . .
H33_4 H 0.3820 0.1166 -0.1029 0.044 Uiso 1 1 calc R D .
C34_4 C 0.2640(2) 0.1052(2) -0.05437(12) 0.0333(5) Uani 1 1 d U D .
H34_4 H 0.3085 0.1524 -0.0205 0.040 Uiso 1 1 calc R . .
N35_4 N 0.1606(2) 0.0631(2) -0.05204(10) 0.0375(5) Uani 1 1 d U . .
C36_4 C 0.0999(2) -0.0057(2) -0.10022(11) 0.0331(5) Uani 1 1 d U D .
H36_4 H 0.0265 -0.0365 -0.0991 0.040 Uiso 1 1 calc R . .
O1S O 0.1392(3) 0.1182(3) 0.06297(14) 0.0743(8) Uiso 1 1 d DU . .
H1 H 0.1085 0.1000 0.0287 0.089 Uiso 1 1 calc R . .
C1S C 0.1446(4) 0.2241(3) 0.08810(18) 0.0624(10) Uiso 1 1 d DU . .
H1A H 0.0716 0.2372 0.0817 0.075 Uiso 1 1 calc R . .
H1B H 0.1943 0.2673 0.0703 0.075 Uiso 1 1 calc R . .
C2S C 0.1856(3) 0.2529(3) 0.15145(14) 0.0459(7) Uiso 1 1 d DU . .
H2A H 0.1519 0.1967 0.1665 0.069 Uiso 1 1 calc R . .
H2B H 0.1667 0.3172 0.1710 0.069 Uiso 1 1 calc R . .
H2C H 0.2648 0.2633 0.1580 0.069 Uiso 1 1 calc R . .
O2S O -0.5984(7) 0.0263(7) 0.0472(4) 0.107(3) Uiso 0.50 1 d PDU F -1
H2 H -0.6572 -0.0172 0.0445 0.128 Uiso 0.50 1 calc PR F -1
C3S C -0.5317(7) -0.0208(7) 0.0033(4) 0.061(2) Uiso 0.50 1 d PDU F -1
H3A H -0.5114 -0.0797 0.0140 0.073 Uiso 0.50 1 calc PR F -1
H3B H -0.5803 -0.0503 -0.0342 0.073 Uiso 0.50 1 calc PR F -1
C4S C -0.4330(8) 0.0456(9) -0.0048(5) 0.073(3) Uiso 0.50 1 d PDU F -1
H4A H -0.4141 0.0142 -0.0420 0.110 Uiso 0.50 1 calc PR F -1
H4B H -0.3734 0.0531 0.0256 0.110 Uiso 0.50 1 calc PR F -1
H4C H -0.4450 0.1142 -0.0034 0.110 Uiso 0.50 1 calc PR F -1
O3A O -0.2021(5) 0.0432(4) -0.0756(2) 0.0586(11) Uiso 0.614(9) 1 d PDU G 1
H3C H -0.1920 -0.0157 -0.0767 0.070 Uiso 0.614(9) 1 calc PR G 1
C5A C -0.1226(5) 0.1216(5) -0.0317(3) 0.0586(11) Uiso 0.614(9) 1 d PDU G 1
H5A H -0.0485 0.1213 -0.0403 0.070 Uiso 0.614(9) 1 calc PR G 1
H5B H -0.1272 0.1081 0.0057 0.070 Uiso 0.614(9) 1 calc PR G 1
C6A C -0.1459(6) 0.2236(5) -0.0299(3) 0.0586(11) Uiso 0.614(9) 1 d PDU G 1
H6A H -0.2243 0.2173 -0.0320 0.088 Uiso 0.614(9) 1 calc PR G 1
H6B H -0.1216 0.2452 -0.0624 0.088 Uiso 0.614(9) 1 calc PR G 1
H6C H -0.1072 0.2756 0.0058 0.088 Uiso 0.614(9) 1 calc PR G 1
O3B O -0.2528(9) 0.0351(6) -0.0874(4) 0.067(2) Uiso 0.386(9) 1 d PDU G 2
H3D H -0.3097 -0.0050 -0.0840 0.081 Uiso 0.386(9) 1 calc PR G 2
C5B C -0.2212(9) 0.1276(8) -0.0372(5) 0.067(2) Uiso 0.386(9) 1 d PDU G 2
H5C H -0.2204 0.1053 -0.0020 0.081 Uiso 0.386(9) 1 calc PR G 2
H5D H -0.2761 0.1689 -0.0374 0.081 Uiso 0.386(9) 1 calc PR G 2
C6B C -0.1117(9) 0.1944(10) -0.0362(5) 0.067(2) Uiso 0.386(9) 1 d PDU G 2
H6D H -0.1172 0.2659 -0.0322 0.101 Uiso 0.386(9) 1 calc PR G 2
H6E H -0.0855 0.1675 -0.0720 0.101 Uiso 0.386(9) 1 calc PR G 2
H6F H -0.0607 0.1935 -0.0039 0.101 Uiso 0.386(9) 1 calc PR G 2
O4A O -0.0446(13) 0.1278(14) -0.3633(6) 0.175(3) Uiso 0.571(14) 1 d PDU H 1
H4D H -0.0480 0.1900 -0.3512 0.210 Uiso 0.571(14) 1 calc PR H 1
C7A C -0.018(2) 0.1076(16) -0.4220(8) 0.175(3) Uiso 0.571(14) 1 d PDU H 1
H7A H -0.0756 0.1214 -0.4469 0.210 Uiso 0.571(14) 1 calc PR H 1
H7B H 0.0511 0.1574 -0.4211 0.210 Uiso 0.571(14) 1 calc PR H 1
C8A C -0.0072(19) 0.0019(15) -0.4475(8) 0.175(3) Uiso 0.571(14) 1 d PDU H 1
H8A H -0.0201 -0.0386 -0.4204 0.262 Uiso 0.571(14) 1 calc PR H 1
H8B H 0.0663 0.0048 -0.4565 0.262 Uiso 0.571(14) 1 calc PR H 1
H8C H -0.0606 -0.0312 -0.4826 0.262 Uiso 0.571(14) 1 calc PR H 1
O4B O -0.0178(19) 0.1264(18) -0.3445(8) 0.175(3) Uiso 0.429(14) 1 d PDU H 2
H4E H -0.0776 0.1122 -0.3332 0.210 Uiso 0.429(14) 1 calc PR H 2
C7B C -0.030(2) 0.068(2) -0.4067(10) 0.175(3) Uiso 0.429(14) 1 d PDU H 2
H7C H -0.0479 -0.0072 -0.4104 0.210 Uiso 0.429(14) 1 calc PR H 2
H7D H -0.0925 0.0824 -0.4275 0.210 Uiso 0.429(14) 1 calc PR H 2
C8B C 0.064(2) 0.090(3) -0.4358(11) 0.175(3) Uiso 0.429(14) 1 d PDU H 2
H8D H 0.1312 0.1053 -0.4089 0.262 Uiso 0.429(14) 1 calc PR H 2
H8E H 0.0614 0.1501 -0.4498 0.262 Uiso 0.429(14) 1 calc PR H 2
H8F H 0.0605 0.0293 -0.4681 0.262 Uiso 0.429(14) 1 calc PR H 2
O5A O 0.2283(9) 0.4040(8) -0.2929(4) 0.0264(15) Uiso 0.16 1 d PDU I 1
H5E H 0.2023 0.4425 -0.2682 0.032 Uiso 0.16 1 calc PR I 1
C9A C 0.2983(14) 0.3531(11) -0.2649(8) 0.0264(15) Uiso 0.16 1 d PDU I 1
H9A H 0.2996 0.3727 -0.2231 0.032 Uiso 0.16 1 calc PR I 1
H9B H 0.3736 0.3700 -0.2728 0.032 Uiso 0.16 1 calc PR I 1
C10A C 0.2432(13) 0.2411(10) -0.2926(7) 0.0264(15) Uiso 0.16 1 d PDU I 1
H10A H 0.2285 0.2066 -0.2630 0.040 Uiso 0.16 1 calc PR I 1
H10B H 0.2903 0.2078 -0.3164 0.040 Uiso 0.16 1 calc PR I 1
H10C H 0.1745 0.2354 -0.3164 0.040 Uiso 0.16 1 calc PR I 1
O5B O 0.2842(9) 0.1874(9) -0.3107(5) 0.058(2) Uiso 0.25 1 d PDU J 2
H5F H 0.2595 0.1233 -0.3164 0.070 Uiso 0.25 1 calc PR J 2
C9B C 0.2337(13) 0.2485(11) -0.2626(7) 0.058(2) Uiso 0.25 1 d PDU J 2
H9C H 0.1537 0.2337 -0.2731 0.070 Uiso 0.25 1 calc PR J 2
H9D H 0.2516 0.2328 -0.2263 0.070 Uiso 0.25 1 calc PR J 2
C10B C 0.2876(17) 0.3588(12) -0.2589(9) 0.058(2) Uiso 0.25 1 d PDU J 2
H10D H 0.3452 0.3593 -0.2824 0.087 Uiso 0.25 1 calc PR J 2
H10E H 0.3193 0.3974 -0.2190 0.087 Uiso 0.25 1 calc PR J 2
H10F H 0.2336 0.3918 -0.2727 0.087 Uiso 0.25 1 calc PR J 2
O5C O 0.2221(13) 0.0612(11) -0.3505(7) 0.019(2) Uiso 0.09 1 d PDU K 3
H5G H 0.2336 0.0274 -0.3822 0.023 Uiso 0.09 1 calc PR K 3
C9C C 0.2963(17) 0.1694(14) -0.3325(9) 0.019(2) Uiso 0.09 1 d PDU K 3
H9E H 0.3731 0.1652 -0.3303 0.023 Uiso 0.09 1 calc PR K 3
H9F H 0.2814 0.2058 -0.3611 0.023 Uiso 0.09 1 calc PR K 3
C10C C 0.278(2) 0.2278(16) -0.2763(9) 0.019(2) Uiso 0.09 1 d PDU K 3
H10G H 0.2182 0.1852 -0.2642 0.029 Uiso 0.09 1 calc PR K 3
H10H H 0.2591 0.2921 -0.2790 0.029 Uiso 0.09 1 calc PR K 3
H10I H 0.3442 0.2449 -0.2482 0.029 Uiso 0.09 1 calc PR K 3
O5D O 0.2166(6) -0.1229(6) -0.3385(3) 0.0873(14) Uiso 0.50 1 d PDU L 2
H5H H 0.1931 -0.1546 -0.3156 0.105 Uiso 0.50 1 calc PR L 2
C9D C 0.1559(9) -0.0519(9) -0.3434(5) 0.0873(14) Uiso 0.50 1 d PDU L 2
H9G H 0.1617 -0.0024 -0.3052 0.105 Uiso 0.50 1 calc PR L 2
H9H H 0.0785 -0.0896 -0.3566 0.105 Uiso 0.50 1 calc PR L 2
C10D C 0.1890(10) 0.0052(9) -0.3819(5) 0.0873(14) Uiso 0.50 1 d PDU L 2
H10J H 0.2160 0.0791 -0.3608 0.131 Uiso 0.50 1 calc PR L 2
H10K H 0.1269 -0.0041 -0.4113 0.131 Uiso 0.50 1 calc PR L 2
H10L H 0.2470 -0.0202 -0.4000 0.131 Uiso 0.50 1 calc PR L 2


_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
C11_1 C16_1 1.394(3) . ?
C11_1 C12_1 1.403(3) . ?
C11_1 C31_1 1.495(3) . ?
C12_1 O12_1 1.387(3) . ?
C12_1 C13_1 1.393(3) . ?
O12_1 C27_1 1.438(4) . ?
C13_1 C14_1 1.390(3) . ?
C13_1 C21_1 1.528(3) . ?
C14_1 C15_1 1.393(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.395(3) . ?
C15_1 C21_4 1.521(3) . ?
C16_1 O16_1 1.390(3) . ?
O16_1 C28_4 1.446(3) . ?
C21_1 C15_2 1.514(3) . ?
C21_1 C22_1 1.531(3) . ?
C21_1 H21_1 1.0000 . ?
C22_1 C23_1 1.520(3) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C24_1 1.519(4) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 C25_1 1.511(4) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.511(4) . ?
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 1.502(4) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 O16_2 1.444(3) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C31_1 C32_1 1.379(4) . ?
C31_1 C36_1 1.392(4) . ?
C32_1 C33_1 1.385(4) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.367(6) . ?
C33_1 H33_1 0.9500 . ?
C34_1 N35_1 1.319(6) . ?
C34_1 H34_1 0.9500 . ?
N35_1 C36_1 1.353(4) . ?
C36_1 H36_1 0.9500 . ?
C11_2 C16_2 1.392(3) . ?
C11_2 C12_2 1.392(3) . ?
C11_2 C31_2 1.490(3) . ?
C12_2 O12_2 1.382(3) . ?
C12_2 C13_2 1.397(3) . ?
O12_2 C27_2 1.428(3) . ?
C13_2 C14_2 1.396(3) . ?
C13_2 C21_2 1.515(3) . ?
C14_2 C15_2 1.391(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.399(3) . ?
C16_2 O16_2 1.379(3) . ?
C21_2 C15_3 1.525(3) . ?
C21_2 C22_2 1.537(3) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23_2 1.525(3) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.532(4) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.501(5) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.527(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 1.503(4) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 O16_3 1.440(3) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C31_2 C32_2 1.363(4) . ?
C31_2 C36_2 1.367(5) . ?
C32_2 C33_2 1.388(5) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.314(6) . ?
C33_2 H33_2 0.9500 . ?
C34_2 N35_2 1.323(6) . ?
C34_2 H34_2 0.9500 . ?
N35_2 C36_2 1.342(5) . ?
C36_2 H36_2 0.9500 . ?
C11_3 C16_3 1.395(3) . ?
C11_3 C12_3 1.401(3) . ?
C11_3 C31_3 1.489(3) . ?
C12_3 O12_3 1.383(3) . ?
C12_3 C13_3 1.399(3) . ?
O12_3 C27_3 1.439(3) . ?
C13_3 C14_3 1.391(3) . ?
C13_3 C21_3 1.524(3) . ?
C14_3 C15_3 1.396(3) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.398(3) . ?
C16_3 O16_3 1.389(3) . ?
C21_3 C15_4 1.512(3) . ?
C21_3 C22A_3 1.538(3) . ?
C21_3 H21_3 1.0000 . ?
C22A_3 C23A_3 1.360(7) . ?
C22A_3 H22A_3 0.9900 . ?
C22A_3 H22B_3 0.9900 . ?
C23A_3 C24A_3 1.538(9) . ?
C23A_3 H23A_3 0.9900 . ?
C23A_3 H23B_3 0.9900 . ?
C24A_3 C25A_3 1.496(12) . ?
C24A_3 H24A_3 0.9900 . ?
C24A_3 H24B_3 0.9900 . ?
C25A_3 C26A_3 1.530(16) . ?
C25A_3 H25A_3 0.9900 . ?
C25A_3 H25B_3 0.9900 . ?
C26A_3 H26A_3 0.9800 . ?
C26A_3 H26B_3 0.9800 . ?
C26A_3 H26C_3 0.9800 . ?
C23B_3 C24B_3 1.523(7) . ?
C23B_3 H23C_3 0.9900 . ?
C23B_3 H23D_3 0.9900 . ?
C24B_3 C25B_3 1.485(10) . ?
C24B_3 H24C_3 0.9900 . ?
C24B_3 H24D_3 0.9900 . ?
C25B_3 C26B_3 1.566(15) . ?
C25B_3 H25C_3 0.9900 . ?
C25B_3 H25D_3 0.9900 . ?
C26B_3 H26D_3 0.9800 . ?
C26B_3 H26E_3 0.9800 . ?
C26B_3 H26F_3 0.9800 . ?
C27_3 C28_3 1.506(3) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 O16_4 1.436(3) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
C31_3 C32_3 1.387(4) . ?
C31_3 C36_3 1.397(4) . ?
C32_3 C33_3 1.386(4) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.387(5) . ?
C33_3 H33_3 0.9500 . ?
C34_3 N35_3 1.323(4) . ?
C34_3 H34_3 0.9500 . ?
N35_3 C36_3 1.342(3) . ?
C36_3 H36_3 0.9500 . ?
C11_4 C16_4 1.395(3) . ?
C11_4 C12_4 1.397(3) . ?
C11_4 C31_4 1.492(3) . ?
C12_4 O12_4 1.385(3) . ?
C12_4 C13_4 1.400(3) . ?
O12_4 C27_4 1.435(3) . ?
C13_4 C14_4 1.391(3) . ?
C13_4 C21_4 1.520(3) . ?
C14_4 C15_4 1.395(3) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.400(3) . ?
C16_4 O16_4 1.382(3) . ?
C21_4 C22_4 1.532(3) . ?
C21_4 H21_4 1.0000 . ?
C22_4 C23A_4 1.521(3) . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C23A_4 C24A_4 1.510(4) . ?
C23A_4 H23A_4 0.9900 . ?
C23A_4 H23B_4 0.9900 . ?
C24A_4 C25A_4 1.518(5) . ?
C24A_4 H24A_4 0.9900 . ?
C24A_4 H24B_4 0.9900 . ?
C25A_4 C26A_4 1.509(6) . ?
C25A_4 H25A_4 0.9900 . ?
C25A_4 H25B_4 0.9900 . ?
C26A_4 H26A_4 0.9800 . ?
C26A_4 H26B_4 0.9800 . ?
C26A_4 H26C_4 0.9800 . ?
C24B_4 C25B_4 1.54(2) . ?
C24B_4 H24C_4 0.9900 . ?
C24B_4 H24D_4 0.9900 . ?
C25B_4 C26B_4 1.53(2) . ?
C25B_4 H25C_4 0.9900 . ?
C25B_4 H25D_4 0.9900 . ?
C26B_4 H26D_4 0.9800 . ?
C26B_4 H26E_4 0.9800 . ?
C26B_4 H26F_4 0.9800 . ?
C27_4 C28_4 1.502(3) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C28_4 H28A_4 0.9900 . ?
C28_4 H28B_4 0.9900 . ?
C31_4 C36_4 1.380(4) . ?
C31_4 C32_4 1.385(4) . ?
C32_4 C33_4 1.393(4) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.363(4) . ?
C33_4 H33_4 0.9500 . ?
C34_4 N35_4 1.337(4) . ?
C34_4 H34_4 0.9500 . ?
N35_4 C36_4 1.347(4) . ?
C36_4 H36_4 0.9500 . ?
O1S C1S 1.408(5) . ?
O1S H1 0.8400 . ?
C1S C2S 1.510(5) . ?
C1S H1A 0.9900 . ?
C1S H1B 0.9900 . ?
C2S H2A 0.9800 . ?
C2S H2B 0.9800 . ?
C2S H2C 0.9800 . ?
O2S C3S 1.536(10) . ?
O2S H2 0.8400 . ?
C3S C4S 1.456(12) . ?
C3S H3A 0.9900 . ?
C3S H3B 0.9900 . ?
C4S H4A 0.9800 . ?
C4S H4B 0.9800 . ?
C4S H4C 0.9800 . ?
O3A C5A 1.437(8) . ?
O3A H3C 0.8400 . ?
C5A C6A 1.484(8) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A H6A 0.9800 . ?
C6A H6B 0.9800 . ?
C6A H6C 0.9800 . ?
O3B C5B 1.470(11) . ?
O3B H3D 0.8400 . ?
C5B C6B 1.496(12) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B H6D 0.9800 . ?
C6B H6E 0.9800 . ?
C6B H6F 0.9800 . ?
O4A C7A 1.483(13) . ?
O4A H4D 0.8400 . ?
C7A C8A 1.465(14) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
O4B C7B 1.503(15) . ?
O4B H4E 0.8400 . ?
C7B C8B 1.467(15) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
O5A C9A 1.468(14) . ?
O5A H5E 0.8400 . ?
C9A C10A 1.491(13) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
O5B C9B 1.542(13) . ?
O5B H5F 0.8400 . ?
C9B C10B 1.503(14) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O5C C9C 1.512(14) . ?
O5C H5G 0.8400 . ?
C9C C10C 1.474(14) . ?
C9C H9E 0.9900 . ?
C9C H9F 0.9900 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
O5D C9D 1.388(10) . ?
O5D H5H 0.8400 . ?
C9D C10D 1.421(11) . ?
C9D H9G 0.9900 . ?
C9D H9H 0.9900 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?

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
C16_1 C11_1 C12_1 118.5(2) . . ?
C16_1 C11_1 C31_1 121.7(2) . . ?
C12_1 C11_1 C31_1 119.6(2) . . ?
O12_1 C12_1 C13_1 118.9(2) . . ?
O12_1 C12_1 C11_1 119.3(2) . . ?
C13_1 C12_1 C11_1 121.7(2) . . ?
C12_1 O12_1 C27_1 115.17(19) . . ?
C14_1 C13_1 C12_1 117.4(2) . . ?
C14_1 C13_1 C21_1 121.25(19) . . ?
C12_1 C13_1 C21_1 121.3(2) . . ?
C13_1 C14_1 C15_1 123.0(2) . . ?
C13_1 C14_1 H14_1 118.5 . . ?
C15_1 C14_1 H14_1 118.5 . . ?
C14_1 C15_1 C16_1 117.7(2) . . ?
C14_1 C15_1 C21_4 121.2(2) . . ?
C16_1 C15_1 C21_4 120.9(2) . . ?
O16_1 C16_1 C11_1 119.7(2) . . ?
O16_1 C16_1 C15_1 118.6(2) . . ?
C11_1 C16_1 C15_1 121.5(2) . . ?
C16_1 O16_1 C28_4 116.18(19) . . ?
C15_2 C21_1 C13_1 110.90(18) . . ?
C15_2 C21_1 C22_1 113.39(18) . . ?
C13_1 C21_1 C22_1 111.73(19) . . ?
C15_2 C21_1 H21_1 106.8 . . ?
C13_1 C21_1 H21_1 106.8 . . ?
C22_1 C21_1 H21_1 106.8 . . ?
C23_1 C22_1 C21_1 113.65(19) . . ?
C23_1 C22_1 H22A_1 108.8 . . ?
C21_1 C22_1 H22A_1 108.8 . . ?
C23_1 C22_1 H22B_1 108.8 . . ?
C21_1 C22_1 H22B_1 108.8 . . ?
H22A_1 C22_1 H22B_1 107.7 . . ?
C24_1 C23_1 C22_1 112.6(2) . . ?
C24_1 C23_1 H23A_1 109.1 . . ?
C22_1 C23_1 H23A_1 109.1 . . ?
C24_1 C23_1 H23B_1 109.1 . . ?
C22_1 C23_1 H23B_1 109.1 . . ?
H23A_1 C23_1 H23B_1 107.8 . . ?
C25_1 C24_1 C23_1 114.9(2) . . ?
C25_1 C24_1 H24A_1 108.5 . . ?
C23_1 C24_1 H24A_1 108.5 . . ?
C25_1 C24_1 H24B_1 108.5 . . ?
C23_1 C24_1 H24B_1 108.5 . . ?
H24A_1 C24_1 H24B_1 107.5 . . ?
C26_1 C25_1 C24_1 113.5(3) . . ?
C26_1 C25_1 H25A_1 108.9 . . ?
C24_1 C25_1 H25A_1 108.9 . . ?
C26_1 C25_1 H25B_1 108.9 . . ?
C24_1 C25_1 H25B_1 108.9 . . ?
H25A_1 C25_1 H25B_1 107.7 . . ?
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_1 114.5(2) . . ?
O12_1 C27_1 H27A_1 108.6 . . ?
C28_1 C27_1 H27A_1 108.6 . . ?
O12_1 C27_1 H27B_1 108.6 . . ?
C28_1 C27_1 H27B_1 108.6 . . ?
H27A_1 C27_1 H27B_1 107.6 . . ?
O16_2 C28_1 C27_1 109.8(2) . . ?
O16_2 C28_1 H28A_1 109.7 . . ?
C27_1 C28_1 H28A_1 109.7 . . ?
O16_2 C28_1 H28B_1 109.7 . . ?
C27_1 C28_1 H28B_1 109.7 . . ?
H28A_1 C28_1 H28B_1 108.2 . . ?
C32_1 C31_1 C36_1 118.0(3) . . ?
C32_1 C31_1 C11_1 119.8(3) . . ?
C36_1 C31_1 C11_1 122.2(3) . . ?
C31_1 C32_1 C33_1 119.7(4) . . ?
C31_1 C32_1 H32_1 120.1 . . ?
C33_1 C32_1 H32_1 120.1 . . ?
C34_1 C33_1 C32_1 118.0(3) . . ?
C34_1 C33_1 H33_1 121.0 . . ?
C32_1 C33_1 H33_1 121.0 . . ?
N35_1 C34_1 C33_1 124.3(3) . . ?
N35_1 C34_1 H34_1 117.9 . . ?
C33_1 C34_1 H34_1 117.9 . . ?
C34_1 N35_1 C36_1 117.7(4) . . ?
N35_1 C36_1 C31_1 122.3(3) . . ?
N35_1 C36_1 H36_1 118.9 . . ?
C31_1 C36_1 H36_1 118.9 . . ?
C16_2 C11_2 C12_2 118.3(2) . . ?
C16_2 C11_2 C31_2 121.3(2) . . ?
C12_2 C11_2 C31_2 120.4(2) . . ?
O12_2 C12_2 C11_2 118.6(2) . . ?
O12_2 C12_2 C13_2 119.4(2) . . ?
C11_2 C12_2 C13_2 122.0(2) . . ?
C12_2 O12_2 C27_2 115.42(18) . . ?
C14_2 C13_2 C12_2 117.6(2) . . ?
C14_2 C13_2 C21_2 123.1(2) . . ?
C12_2 C13_2 C21_2 119.19(19) . . ?
C15_2 C14_2 C13_2 122.5(2) . . ?
C15_2 C14_2 H14_2 118.8 . . ?
C13_2 C14_2 H14_2 118.8 . . ?
C14_2 C15_2 C16_2 117.7(2) . . ?
C14_2 C15_2 C21_1 123.2(2) . . ?
C16_2 C15_2 C21_1 119.04(19) . . ?
O16_2 C16_2 C11_2 118.6(2) . . ?
O16_2 C16_2 C15_2 119.4(2) . . ?
C11_2 C16_2 C15_2 121.9(2) . . ?
C16_2 O16_2 C28_1 114.46(18) . . ?
C13_2 C21_2 C15_3 111.80(18) . . ?
C13_2 C21_2 C22_2 113.39(18) . . ?
C15_3 C21_2 C22_2 112.0(2) . . ?
C13_2 C21_2 H21_2 106.3 . . ?
C15_3 C21_2 H21_2 106.3 . . ?
C22_2 C21_2 H21_2 106.3 . . ?
C23_2 C22_2 C21_2 111.54(19) . . ?
C23_2 C22_2 H22A_2 109.3 . . ?
C21_2 C22_2 H22A_2 109.3 . . ?
C23_2 C22_2 H22B_2 109.3 . . ?
C21_2 C22_2 H22B_2 109.3 . . ?
H22A_2 C22_2 H22B_2 108.0 . . ?
C22_2 C23_2 C24_2 113.8(2) . . ?
C22_2 C23_2 H23A_2 108.8 . . ?
C24_2 C23_2 H23A_2 108.8 . . ?
C22_2 C23_2 H23B_2 108.8 . . ?
C24_2 C23_2 H23B_2 108.8 . . ?
H23A_2 C23_2 H23B_2 107.7 . . ?
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 . . ?
C24_2 C25_2 C26_2 114.1(4) . . ?
C24_2 C25_2 H25A_2 108.7 . . ?
C26_2 C25_2 H25A_2 108.7 . . ?
C24_2 C25_2 H25B_2 108.7 . . ?
C26_2 C25_2 H25B_2 108.7 . . ?
H25A_2 C25_2 H25B_2 107.6 . . ?
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_2 110.2(2) . . ?
O12_2 C27_2 H27A_2 109.6 . . ?
C28_2 C27_2 H27A_2 109.6 . . ?
O12_2 C27_2 H27B_2 109.6 . . ?
C28_2 C27_2 H27B_2 109.6 . . ?
H27A_2 C27_2 H27B_2 108.1 . . ?
O16_3 C28_2 C27_2 114.7(2) . . ?
O16_3 C28_2 H28A_2 108.6 . . ?
C27_2 C28_2 H28A_2 108.6 . . ?
O16_3 C28_2 H28B_2 108.6 . . ?
C27_2 C28_2 H28B_2 108.6 . . ?
H28A_2 C28_2 H28B_2 107.6 . . ?
C32_2 C31_2 C36_2 115.9(3) . . ?
C32_2 C31_2 C11_2 123.3(3) . . ?
C36_2 C31_2 C11_2 120.8(2) . . ?
C31_2 C32_2 C33_2 118.5(3) . . ?
C31_2 C32_2 H32_2 120.8 . . ?
C33_2 C32_2 H32_2 120.8 . . ?
C34_2 C33_2 C32_2 121.3(3) . . ?
C34_2 C33_2 H33_2 119.3 . . ?
C32_2 C33_2 H33_2 119.3 . . ?
C33_2 C34_2 N35_2 122.4(3) . . ?
C33_2 C34_2 H34_2 118.8 . . ?
N35_2 C34_2 H34_2 118.8 . . ?
C34_2 N35_2 C36_2 116.2(4) . . ?
N35_2 C36_2 C31_2 125.6(4) . . ?
N35_2 C36_2 H36_2 117.2 . . ?
C31_2 C36_2 H36_2 117.2 . . ?
C16_3 C11_3 C12_3 118.6(2) . . ?
C16_3 C11_3 C31_3 120.5(2) . . ?
C12_3 C11_3 C31_3 120.4(2) . . ?
O12_3 C12_3 C13_3 119.1(2) . . ?
O12_3 C12_3 C11_3 119.45(19) . . ?
C13_3 C12_3 C11_3 121.4(2) . . ?
C12_3 O12_3 C27_3 115.23(18) . . ?
C14_3 C13_3 C12_3 117.7(2) . . ?
C14_3 C13_3 C21_3 121.48(19) . . ?
C12_3 C13_3 C21_3 120.8(2) . . ?
C13_3 C14_3 C15_3 123.0(2) . . ?
C13_3 C14_3 H14_3 118.5 . . ?
C15_3 C14_3 H14_3 118.5 . . ?
C14_3 C15_3 C16_3 117.5(2) . . ?
C14_3 C15_3 C21_2 121.54(19) . . ?
C16_3 C15_3 C21_2 120.9(2) . . ?
O16_3 C16_3 C11_3 119.32(19) . . ?
O16_3 C16_3 C15_3 118.8(2) . . ?
C11_3 C16_3 C15_3 121.7(2) . . ?
C16_3 O16_3 C28_2 115.10(19) . . ?
C15_4 C21_3 C13_3 111.36(18) . . ?
C15_4 C21_3 C22A_3 113.80(19) . . ?
C13_3 C21_3 C22A_3 111.3(2) . . ?
C15_4 C21_3 H21_3 106.6 . . ?
C13_3 C21_3 H21_3 106.6 . . ?
C22A_3 C21_3 H21_3 106.6 . . ?
C23A_3 C22A_3 C21_3 122.9(4) . . ?
C23A_3 C22A_3 H22A_3 106.6 . . ?
C21_3 C22A_3 H22A_3 106.6 . . ?
C23A_3 C22A_3 H22B_3 106.6 . . ?
C21_3 C22A_3 H22B_3 106.6 . . ?
H22A_3 C22A_3 H22B_3 106.6 . . ?
C22A_3 C23A_3 C24A_3 117.0(6) . . ?
C22A_3 C23A_3 H23A_3 108.0 . . ?
C24A_3 C23A_3 H23A_3 108.0 . . ?
C22A_3 C23A_3 H23B_3 108.0 . . ?
C24A_3 C23A_3 H23B_3 108.0 . . ?
H23A_3 C23A_3 H23B_3 107.3 . . ?
C25A_3 C24A_3 C23A_3 116.4(7) . . ?
C25A_3 C24A_3 H24A_3 108.2 . . ?
C23A_3 C24A_3 H24A_3 108.2 . . ?
C25A_3 C24A_3 H24B_3 108.2 . . ?
C23A_3 C24A_3 H24B_3 108.2 . . ?
H24A_3 C24A_3 H24B_3 107.3 . . ?
C24A_3 C25A_3 C26A_3 113.3(17) . . ?
C24A_3 C25A_3 H25A_3 108.9 . . ?
C26A_3 C25A_3 H25A_3 108.9 . . ?
C24A_3 C25A_3 H25B_3 108.9 . . ?
C26A_3 C25A_3 H25B_3 108.9 . . ?
H25A_3 C25A_3 H25B_3 107.7 . . ?
C25A_3 C26A_3 H26A_3 109.5 . . ?
C25A_3 C26A_3 H26B_3 109.5 . . ?
H26A_3 C26A_3 H26B_3 109.5 . . ?
C25A_3 C26A_3 H26C_3 109.5 . . ?
H26A_3 C26A_3 H26C_3 109.5 . . ?
H26B_3 C26A_3 H26C_3 109.5 . . ?
C24B_3 C23B_3 H23C_3 108.3 . . ?
C24B_3 C23B_3 H23D_3 108.3 . . ?
H23C_3 C23B_3 H23D_3 107.4 . . ?
C25B_3 C24B_3 C23B_3 112.4(6) . . ?
C25B_3 C24B_3 H24C_3 109.1 . . ?
C23B_3 C24B_3 H24C_3 109.1 . . ?
C25B_3 C24B_3 H24D_3 109.1 . . ?
C23B_3 C24B_3 H24D_3 109.1 . . ?
H24C_3 C24B_3 H24D_3 107.9 . . ?
C24B_3 C25B_3 C26B_3 110.2(12) . . ?
C24B_3 C25B_3 H25C_3 109.6 . . ?
C26B_3 C25B_3 H25C_3 109.6 . . ?
C24B_3 C25B_3 H25D_3 109.6 . . ?
C26B_3 C25B_3 H25D_3 109.6 . . ?
H25C_3 C25B_3 H25D_3 108.1 . . ?
C25B_3 C26B_3 H26D_3 109.5 . . ?
C25B_3 C26B_3 H26E_3 109.5 . . ?
H26D_3 C26B_3 H26E_3 109.5 . . ?
C25B_3 C26B_3 H26F_3 109.5 . . ?
H26D_3 C26B_3 H26F_3 109.5 . . ?
H26E_3 C26B_3 H26F_3 109.5 . . ?
O12_3 C27_3 C28_3 114.03(19) . . ?
O12_3 C27_3 H27A_3 108.7 . . ?
C28_3 C27_3 H27A_3 108.7 . . ?
O12_3 C27_3 H27B_3 108.7 . . ?
C28_3 C27_3 H27B_3 108.7 . . ?
H27A_3 C27_3 H27B_3 107.6 . . ?
O16_4 C28_3 C27_3 110.1(2) . . ?
O16_4 C28_3 H28A_3 109.6 . . ?
C27_3 C28_3 H28A_3 109.6 . . ?
O16_4 C28_3 H28B_3 109.6 . . ?
C27_3 C28_3 H28B_3 109.6 . . ?
H28A_3 C28_3 H28B_3 108.2 . . ?
C32_3 C31_3 C36_3 117.5(2) . . ?
C32_3 C31_3 C11_3 119.0(2) . . ?
C36_3 C31_3 C11_3 123.4(2) . . ?
C33_3 C32_3 C31_3 119.4(3) . . ?
C33_3 C32_3 H32_3 120.3 . . ?
C31_3 C32_3 H32_3 120.3 . . ?
C32_3 C33_3 C34_3 118.2(3) . . ?
C32_3 C33_3 H33_3 120.9 . . ?
C34_3 C33_3 H33_3 120.9 . . ?
N35_3 C34_3 C33_3 123.9(2) . . ?
N35_3 C34_3 H34_3 118.0 . . ?
C33_3 C34_3 H34_3 118.0 . . ?
C34_3 N35_3 C36_3 117.3(3) . . ?
N35_3 C36_3 C31_3 123.6(3) . . ?
N35_3 C36_3 H36_3 118.2 . . ?
C31_3 C36_3 H36_3 118.2 . . ?
C16_4 C11_4 C12_4 118.4(2) . . ?
C16_4 C11_4 C31_4 119.81(19) . . ?
C12_4 C11_4 C31_4 121.8(2) . . ?
O12_4 C12_4 C11_4 118.6(2) . . ?
O12_4 C12_4 C13_4 119.91(19) . . ?
C11_4 C12_4 C13_4 121.4(2) . . ?
C12_4 O12_4 C27_4 115.55(18) . . ?
C14_4 C13_4 C12_4 118.2(2) . . ?
C14_4 C13_4 C21_4 122.5(2) . . ?
C12_4 C13_4 C21_4 119.3(2) . . ?
C13_4 C14_4 C15_4 122.5(2) . . ?
C13_4 C14_4 H14_4 118.8 . . ?
C15_4 C14_4 H14_4 118.8 . . ?
C14_4 C15_4 C16_4 117.5(2) . . ?
C14_4 C15_4 C21_3 123.5(2) . . ?
C16_4 C15_4 C21_3 119.00(19) . . ?
O16_4 C16_4 C11_4 118.5(2) . . ?
O16_4 C16_4 C15_4 119.4(2) . . ?
C11_4 C16_4 C15_4 122.0(2) . . ?
C16_4 O16_4 C28_3 115.70(17) . . ?
C13_4 C21_4 C15_1 110.85(18) . . ?
C13_4 C21_4 C22_4 113.85(19) . . ?
C15_1 C21_4 C22_4 111.06(19) . . ?
C13_4 C21_4 H21_4 106.9 . . ?
C15_1 C21_4 H21_4 106.9 . . ?
C22_4 C21_4 H21_4 106.9 . . ?
C23A_4 C22_4 C21_4 112.9(2) . . ?
C23A_4 C22_4 H22A_4 109.0 . . ?
C21_4 C22_4 H22A_4 109.0 . . ?
C23A_4 C22_4 H22B_4 109.0 . . ?
C21_4 C22_4 H22B_4 109.0 . . ?
H22A_4 C22_4 H22B_4 107.8 . . ?
C24A_4 C23A_4 C22_4 113.8(2) . . ?
C24A_4 C23A_4 H23A_4 108.8 . . ?
C22_4 C23A_4 H23A_4 108.8 . . ?
C24A_4 C23A_4 H23B_4 108.8 . . ?
C22_4 C23A_4 H23B_4 108.8 . . ?
H23A_4 C23A_4 H23B_4 107.7 . . ?
C23A_4 C24A_4 C25A_4 114.6(3) . . ?
C23A_4 C24A_4 H24A_4 108.6 . . ?
C25A_4 C24A_4 H24A_4 108.6 . . ?
C23A_4 C24A_4 H24B_4 108.6 . . ?
C25A_4 C24A_4 H24B_4 108.6 . . ?
H24A_4 C24A_4 H24B_4 107.6 . . ?
C26A_4 C25A_4 C24A_4 113.4(4) . . ?
C26A_4 C25A_4 H25A_4 108.9 . . ?
C24A_4 C25A_4 H25A_4 108.9 . . ?
C26A_4 C25A_4 H25B_4 108.9 . . ?
C24A_4 C25A_4 H25B_4 108.9 . . ?
H25A_4 C25A_4 H25B_4 107.7 . . ?
C25A_4 C26A_4 H26A_4 109.5 . . ?
C25A_4 C26A_4 H26B_4 109.5 . . ?
H26A_4 C26A_4 H26B_4 109.5 . . ?
C25A_4 C26A_4 H26C_4 109.5 . . ?
H26A_4 C26A_4 H26C_4 109.5 . . ?
H26B_4 C26A_4 H26C_4 109.5 . . ?
C25B_4 C24B_4 H24C_4 109.6 . . ?
C25B_4 C24B_4 H24D_4 109.6 . . ?
H24C_4 C24B_4 H24D_4 108.1 . . ?
C26B_4 C25B_4 C24B_4 111(2) . . ?
C26B_4 C25B_4 H25C_4 109.5 . . ?
C24B_4 C25B_4 H25C_4 109.5 . . ?
C26B_4 C25B_4 H25D_4 109.5 . . ?
C24B_4 C25B_4 H25D_4 109.5 . . ?
H25C_4 C25B_4 H25D_4 108.0 . . ?
C25B_4 C26B_4 H26D_4 109.5 . . ?
C25B_4 C26B_4 H26E_4 109.5 . . ?
H26D_4 C26B_4 H26E_4 109.5 . . ?
C25B_4 C26B_4 H26F_4 109.5 . . ?
H26D_4 C26B_4 H26F_4 109.5 . . ?
H26E_4 C26B_4 H26F_4 109.5 . . ?
O12_4 C27_4 C28_4 110.5(2) . . ?
O12_4 C27_4 H27A_4 109.6 . . ?
C28_4 C27_4 H27A_4 109.6 . . ?
O12_4 C27_4 H27B_4 109.6 . . ?
C28_4 C27_4 H27B_4 109.6 . . ?
H27A_4 C27_4 H27B_4 108.1 . . ?
O16_1 C28_4 C27_4 114.5(2) . . ?
O16_1 C28_4 H28A_4 108.6 . . ?
C27_4 C28_4 H28A_4 108.6 . . ?
O16_1 C28_4 H28B_4 108.6 . . ?
C27_4 C28_4 H28B_4 108.6 . . ?
H28A_4 C28_4 H28B_4 107.6 . . ?
C36_4 C31_4 C32_4 117.5(2) . . ?
C36_4 C31_4 C11_4 120.9(2) . . ?
C32_4 C31_4 C11_4 121.5(2) . . ?
C31_4 C32_4 C33_4 119.3(3) . . ?
C31_4 C32_4 H32_4 120.4 . . ?
C33_4 C32_4 H32_4 120.4 . . ?
C34_4 C33_4 C32_4 118.8(3) . . ?
C34_4 C33_4 H33_4 120.6 . . ?
C32_4 C33_4 H33_4 120.6 . . ?
N35_4 C34_4 C33_4 123.3(3) . . ?
N35_4 C34_4 H34_4 118.4 . . ?
C33_4 C34_4 H34_4 118.4 . . ?
C34_4 N35_4 C36_4 117.3(2) . . ?
N35_4 C36_4 C31_4 123.8(2) . . ?
N35_4 C36_4 H36_4 118.1 . . ?
C31_4 C36_4 H36_4 118.1 . . ?
C1S O1S H1 109.5 . . ?
O1S C1S C2S 109.3(3) . . ?
O1S C1S H1A 109.8 . . ?
C2S C1S H1A 109.8 . . ?
O1S C1S H1B 109.8 . . ?
C2S C1S H1B 109.8 . . ?
H1A C1S H1B 108.3 . . ?
C1S C2S H2A 109.5 . . ?
C1S C2S H2B 109.5 . . ?
H2A C2S H2B 109.5 . . ?
C1S C2S H2C 109.5 . . ?
H2A C2S H2C 109.5 . . ?
H2B C2S H2C 109.5 . . ?
C3S O2S H2 109.5 . . ?
C4S C3S O2S 118.9(7) . . ?
C4S C3S H3A 107.6 . . ?
O2S C3S H3A 107.6 . . ?
C4S C3S H3B 107.6 . . ?
O2S C3S H3B 107.6 . . ?
H3A C3S H3B 107.0 . . ?
C3S C4S H4A 109.5 . . ?
C3S C4S H4B 109.5 . . ?
H4A C4S H4B 109.5 . . ?
C3S C4S H4C 109.5 . . ?
H4A C4S H4C 109.5 . . ?
H4B C4S H4C 109.5 . . ?
C5A O3A H3C 109.5 . . ?
O3A C5A C6A 107.5(5) . . ?
O3A C5A H5A 110.2 . . ?
C6A C5A H5A 110.2 . . ?
O3A C5A H5B 110.2 . . ?
C6A C5A H5B 110.2 . . ?
H5A C5A H5B 108.5 . . ?
C5A C6A H6A 109.5 . . ?
C5A C6A H6B 109.5 . . ?
H6A C6A H6B 109.5 . . ?
C5A C6A H6C 109.5 . . ?
H6A C6A H6C 109.5 . . ?
H6B C6A H6C 109.5 . . ?
C5B O3B H3D 109.5 . . ?
O3B C5B C6B 112.1(9) . . ?
O3B C5B H5C 109.2 . . ?
C6B C5B H5C 109.2 . . ?
O3B C5B H5D 109.2 . . ?
C6B C5B H5D 109.2 . . ?
H5C C5B H5D 107.9 . . ?
C5B C6B H6D 109.5 . . ?
C5B C6B H6E 109.5 . . ?
H6D C6B H6E 109.5 . . ?
C5B C6B H6F 109.5 . . ?
H6D C6B H6F 109.5 . . ?
H6E C6B H6F 109.5 . . ?
C7A O4A H4D 109.5 . . ?
C8A C7A O4A 114.7(16) . . ?
C8A C7A H7A 108.6 . . ?
O4A C7A H7A 108.6 . . ?
C8A C7A H7B 108.6 . . ?
O4A C7A H7B 108.6 . . ?
H7A C7A H7B 107.6 . . ?
C7A C8A H8A 109.5 . . ?
C7A C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
C7A C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C7B O4B H4E 109.5 . . ?
C8B C7B O4B 117.7(18) . . ?
C8B C7B H7C 107.9 . . ?
O4B C7B H7C 107.9 . . ?
C8B C7B H7D 107.9 . . ?
O4B C7B H7D 107.9 . . ?
H7C C7B H7D 107.2 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C9A O5A H5E 109.5 . . ?
O5A C9A C10A 101.4(12) . . ?
O5A C9A H9A 111.5 . . ?
C10A C9A H9A 111.5 . . ?
O5A C9A H9B 111.5 . . ?
C10A C9A H9B 111.5 . . ?
H9A C9A H9B 109.3 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B O5B H5F 109.5 . . ?
C10B C9B O5B 101.4(11) . . ?
C10B C9B H9C 111.5 . . ?
O5B C9B H9C 111.5 . . ?
C10B C9B H9D 111.5 . . ?
O5B C9B H9D 111.5 . . ?
H9C C9B H9D 109.3 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9C O5C H5G 109.5 . . ?
C10C C9C O5C 109.4(15) . . ?
C10C C9C H9E 109.8 . . ?
O5C C9C H9E 109.8 . . ?
C10C C9C H9F 109.8 . . ?
O5C C9C H9F 109.8 . . ?
H9E C9C H9F 108.2 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C9D O5D H5H 109.5 . . ?
O5D C9D C10D 113.7(9) . . ?
O5D C9D H9G 108.8 . . ?
C10D C9D H9G 108.8 . . ?
O5D C9D H9H 108.8 . . ?
C10D C9D H9H 108.8 . . ?
H9G C9D H9H 107.7 . . ?
C9D C10D H10J 109.5 . . ?
C9D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C9D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?

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 -177.3(2) . . . . ?
C31_1 C11_1 C12_1 O12_1 -2.1(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 -1.2(4) . . . . ?
C31_1 C11_1 C12_1 C13_1 174.0(2) . . . . ?
C13_1 C12_1 O12_1 C27_1 101.3(3) . . . . ?
C11_1 C12_1 O12_1 C27_1 -82.5(3) . . . . ?
O12_1 C12_1 C13_1 C14_1 178.1(2) . . . . ?
C11_1 C12_1 C13_1 C14_1 2.0(3) . . . . ?
O12_1 C12_1 C13_1 C21_1 -0.3(3) . . . . ?
C11_1 C12_1 C13_1 C21_1 -176.4(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 -2.2(3) . . . . ?
C21_1 C13_1 C14_1 C15_1 176.1(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.7(3) . . . . ?
C13_1 C14_1 C15_1 C21_4 -174.7(2) . . . . ?
C12_1 C11_1 C16_1 O16_1 175.4(2) . . . . ?
C31_1 C11_1 C16_1 O16_1 0.3(4) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.7(4) . . . . ?
C31_1 C11_1 C16_1 C15_1 -174.4(2) . . . . ?
C14_1 C15_1 C16_1 O16_1 -175.7(2) . . . . ?
C21_4 C15_1 C16_1 O16_1 0.7(3) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.9(3) . . . . ?
C21_4 C15_1 C16_1 C11_1 175.5(2) . . . . ?
C11_1 C16_1 O16_1 C28_4 84.1(3) . . . . ?
C15_1 C16_1 O16_1 C28_4 -101.0(2) . . . . ?
C14_1 C13_1 C21_1 C15_2 73.1(3) . . . . ?
C12_1 C13_1 C21_1 C15_2 -108.7(2) . . . . ?
C14_1 C13_1 C21_1 C22_1 -54.5(3) . . . . ?
C12_1 C13_1 C21_1 C22_1 123.8(2) . . . . ?
C15_2 C21_1 C22_1 C23_1 171.9(2) . . . . ?
C13_1 C21_1 C22_1 C23_1 -61.9(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -175.8(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 -177.6(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -177.9(3) . . . . ?
C12_1 O12_1 C27_1 C28_1 -52.3(3) . . . . ?
O12_1 C27_1 C28_1 O16_2 -64.4(3) . . . . ?
C16_1 C11_1 C31_1 C32_1 94.3(3) . . . . ?
C12_1 C11_1 C31_1 C32_1 -80.8(3) . . . . ?
C16_1 C11_1 C31_1 C36_1 -88.5(3) . . . . ?
C12_1 C11_1 C31_1 C36_1 96.5(3) . . . . ?
C36_1 C31_1 C32_1 C33_1 0.0(4) . . . . ?
C11_1 C31_1 C32_1 C33_1 177.4(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.0(5) . . . . ?
C32_1 C33_1 C34_1 N35_1 -0.2(5) . . . . ?
C33_1 C34_1 N35_1 C36_1 0.4(5) . . . . ?
C34_1 N35_1 C36_1 C31_1 -0.3(5) . . . . ?
C32_1 C31_1 C36_1 N35_1 0.1(4) . . . . ?
C11_1 C31_1 C36_1 N35_1 -177.1(3) . . . . ?
C16_2 C11_2 C12_2 O12_2 -177.9(2) . . . . ?
C31_2 C11_2 C12_2 O12_2 2.1(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.1(3) . . . . ?
C31_2 C11_2 C12_2 C13_2 179.0(2) . . . . ?
C11_2 C12_2 O12_2 C27_2 -97.7(3) . . . . ?
C13_2 C12_2 O12_2 C27_2 85.4(3) . . . . ?
O12_2 C12_2 C13_2 C14_2 177.4(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 0.6(3) . . . . ?
O12_2 C12_2 C13_2 C21_2 -0.1(3) . . . . ?
C11_2 C12_2 C13_2 C21_2 -176.9(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 -0.1(3) . . . . ?
C21_2 C13_2 C14_2 C15_2 177.3(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.1(3) . . . . ?
C13_2 C14_2 C15_2 C21_1 -179.0(2) . . . . ?
C13_1 C21_1 C15_2 C14_2 -94.6(3) . . . . ?
C22_1 C21_1 C15_2 C14_2 32.0(3) . . . . ?
C13_1 C21_1 C15_2 C16_2 86.3(2) . . . . ?
C22_1 C21_1 C15_2 C16_2 -147.1(2) . . . . ?
C12_2 C11_2 C16_2 O16_2 177.6(2) . . . . ?
C31_2 C11_2 C16_2 O16_2 -2.4(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 1.1(3) . . . . ?
C31_2 C11_2 C16_2 C15_2 -178.9(2) . . . . ?
C14_2 C15_2 C16_2 O16_2 -177.1(2) . . . . ?
C21_1 C15_2 C16_2 O16_2 2.0(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.7(3) . . . . ?
C21_1 C15_2 C16_2 C11_2 178.5(2) . . . . ?
C11_2 C16_2 O16_2 C28_1 93.6(3) . . . . ?
C15_2 C16_2 O16_2 C28_1 -89.8(3) . . . . ?
C27_1 C28_1 O16_2 C16_2 136.3(2) . . . . ?
C14_2 C13_2 C21_2 C15_3 95.1(3) . . . . ?
C12_2 C13_2 C21_2 C15_3 -87.5(3) . . . . ?
C14_2 C13_2 C21_2 C22_2 -32.7(3) . . . . ?
C12_2 C13_2 C21_2 C22_2 144.7(2) . . . . ?
C13_2 C21_2 C22_2 C23_2 -170.6(2) . . . . ?
C15_3 C21_2 C22_2 C23_2 61.7(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 169.7(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 62.3(4) . . . . ?
C23_2 C24_2 C25_2 C26_2 173.0(4) . . . . ?
C12_2 O12_2 C27_2 C28_2 -136.6(2) . . . . ?
O12_2 C27_2 C28_2 O16_3 68.5(3) . . . . ?
C16_2 C11_2 C31_2 C32_2 86.5(4) . . . . ?
C12_2 C11_2 C31_2 C32_2 -93.5(4) . . . . ?
C16_2 C11_2 C31_2 C36_2 -92.9(4) . . . . ?
C12_2 C11_2 C31_2 C36_2 87.1(4) . . . . ?
C36_2 C31_2 C32_2 C33_2 0.4(6) . . . . ?
C11_2 C31_2 C32_2 C33_2 -179.0(4) . . . . ?
C31_2 C32_2 C33_2 C34_2 -2.1(8) . . . . ?
C32_2 C33_2 C34_2 N35_2 4.7(9) . . . . ?
C33_2 C34_2 N35_2 C36_2 -5.1(9) . . . . ?
C34_2 N35_2 C36_2 C31_2 3.3(10) . . . . ?
C32_2 C31_2 C36_2 N35_2 -1.1(8) . . . . ?
C11_2 C31_2 C36_2 N35_2 178.3(5) . . . . ?
C16_3 C11_3 C12_3 O12_3 -179.6(2) . . . . ?
C31_3 C11_3 C12_3 O12_3 -6.9(3) . . . . ?
C16_3 C11_3 C12_3 C13_3 -2.9(3) . . . . ?
C31_3 C11_3 C12_3 C13_3 169.8(2) . . . . ?
C13_3 C12_3 O12_3 C27_3 100.9(2) . . . . ?
C11_3 C12_3 O12_3 C27_3 -82.4(3) . . . . ?
O12_3 C12_3 C13_3 C14_3 178.5(2) . . . . ?
C11_3 C12_3 C13_3 C14_3 1.8(3) . . . . ?
O12_3 C12_3 C13_3 C21_3 0.3(3) . . . . ?
C11_3 C12_3 C13_3 C21_3 -176.3(2) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.7(3) . . . . ?
C21_3 C13_3 C14_3 C15_3 177.5(2) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.7(3) . . . . ?
C13_3 C14_3 C15_3 C21_2 -176.8(2) . . . . ?
C13_2 C21_2 C15_3 C14_3 -72.8(3) . . . . ?
C22_2 C21_2 C15_3 C14_3 55.8(3) . . . . ?
C13_2 C21_2 C15_3 C16_3 109.9(2) . . . . ?
C22_2 C21_2 C15_3 C16_3 -121.6(2) . . . . ?
C12_3 C11_3 C16_3 O16_3 178.4(2) . . . . ?
C31_3 C11_3 C16_3 O16_3 5.7(3) . . . . ?
C12_3 C11_3 C16_3 C15_3 3.0(3) . . . . ?
C31_3 C11_3 C16_3 C15_3 -169.8(2) . . . . ?
C14_3 C15_3 C16_3 O16_3 -177.3(2) . . . . ?
C21_2 C15_3 C16_3 O16_3 0.2(3) . . . . ?
C14_3 C15_3 C16_3 C11_3 -1.8(3) . . . . ?
C21_2 C15_3 C16_3 C11_3 175.6(2) . . . . ?
C11_3 C16_3 O16_3 C28_2 85.4(3) . . . . ?
C15_3 C16_3 O16_3 C28_2 -99.1(2) . . . . ?
C27_2 C28_2 O16_3 C16_3 49.9(3) . . . . ?
C14_3 C13_3 C21_3 C15_4 72.3(3) . . . . ?
C12_3 C13_3 C21_3 C15_4 -109.6(2) . . . . ?
C14_3 C13_3 C21_3 C22A_3 -55.8(3) . . . . ?
C12_3 C13_3 C21_3 C22A_3 122.3(2) . . . . ?
C15_4 C21_3 C22A_3 C23A_3 69.4(5) . . . . ?
C13_3 C21_3 C22A_3 C23A_3 -163.7(4) . . . . ?
C21_3 C22A_3 C23A_3 C24A_3 -176.8(5) . . . . ?
C22A_3 C23A_3 C24A_3 C25A_3 -61.6(10) . . . . ?
C23A_3 C24A_3 C25A_3 C26A_3 -179(2) . . . . ?
C23B_3 C24B_3 C25B_3 C26B_3 -176.3(16) . . . . ?
C12_3 O12_3 C27_3 C28_3 -51.9(3) . . . . ?
O12_3 C27_3 C28_3 O16_4 -65.3(3) . . . . ?
C16_3 C11_3 C31_3 C32_3 93.5(3) . . . . ?
C12_3 C11_3 C31_3 C32_3 -79.1(3) . . . . ?
C16_3 C11_3 C31_3 C36_3 -85.3(3) . . . . ?
C12_3 C11_3 C31_3 C36_3 102.1(3) . . . . ?
C36_3 C31_3 C32_3 C33_3 1.1(4) . . . . ?
C11_3 C31_3 C32_3 C33_3 -177.7(2) . . . . ?
C31_3 C32_3 C33_3 C34_3 0.0(4) . . . . ?
C32_3 C33_3 C34_3 N35_3 -0.8(5) . . . . ?
C33_3 C34_3 N35_3 C36_3 0.2(5) . . . . ?
C34_3 N35_3 C36_3 C31_3 1.1(4) . . . . ?
C32_3 C31_3 C36_3 N35_3 -1.8(4) . . . . ?
C11_3 C31_3 C36_3 N35_3 177.1(3) . . . . ?
C16_4 C11_4 C12_4 O12_4 -174.9(2) . . . . ?
C31_4 C11_4 C12_4 O12_4 5.7(3) . . . . ?
C16_4 C11_4 C12_4 C13_4 0.5(3) . . . . ?
C31_4 C11_4 C12_4 C13_4 -178.9(2) . . . . ?
C11_4 C12_4 O12_4 C27_4 -95.2(2) . . . . ?
C13_4 C12_4 O12_4 C27_4 89.3(3) . . . . ?
O12_4 C12_4 C13_4 C14_4 174.8(2) . . . . ?
C11_4 C12_4 C13_4 C14_4 -0.5(3) . . . . ?
O12_4 C12_4 C13_4 C21_4 -3.7(3) . . . . ?
C11_4 C12_4 C13_4 C21_4 -179.1(2) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.2(3) . . . . ?
C21_4 C13_4 C14_4 C15_4 178.7(2) . . . . ?
C13_4 C14_4 C15_4 C16_4 0.2(3) . . . . ?
C13_4 C14_4 C15_4 C21_3 -178.2(2) . . . . ?
C13_3 C21_3 C15_4 C14_4 -95.3(3) . . . . ?
C22A_3 C21_3 C15_4 C14_4 31.4(3) . . . . ?
C13_3 C21_3 C15_4 C16_4 86.3(2) . . . . ?
C22A_3 C21_3 C15_4 C16_4 -147.0(2) . . . . ?
C12_4 C11_4 C16_4 O16_4 176.8(2) . . . . ?
C31_4 C11_4 C16_4 O16_4 -3.8(3) . . . . ?
C12_4 C11_4 C16_4 C15_4 -0.1(3) . . . . ?
C31_4 C11_4 C16_4 C15_4 179.3(2) . . . . ?
C14_4 C15_4 C16_4 O16_4 -177.14(19) . . . . ?
C21_3 C15_4 C16_4 O16_4 1.4(3) . . . . ?
C14_4 C15_4 C16_4 C11_4 -0.3(3) . . . . ?
C21_3 C15_4 C16_4 C11_4 178.2(2) . . . . ?
C11_4 C16_4 O16_4 C28_3 94.8(2) . . . . ?
C15_4 C16_4 O16_4 C28_3 -88.2(3) . . . . ?
C27_3 C28_3 O16_4 C16_4 136.3(2) . . . . ?
C14_4 C13_4 C21_4 C15_1 96.0(2) . . . . ?
C12_4 C13_4 C21_4 C15_1 -85.5(3) . . . . ?
C14_4 C13_4 C21_4 C22_4 -30.1(3) . . . . ?
C12_4 C13_4 C21_4 C22_4 148.4(2) . . . . ?
C14_1 C15_1 C21_4 C13_4 -74.6(3) . . . . ?
C16_1 C15_1 C21_4 C13_4 109.1(2) . . . . ?
C14_1 C15_1 C21_4 C22_4 53.0(3) . . . . ?
C16_1 C15_1 C21_4 C22_4 -123.3(2) . . . . ?
C13_4 C21_4 C22_4 C23A_4 -171.7(2) . . . . ?
C15_1 C21_4 C22_4 C23A_4 62.4(3) . . . . ?
C21_4 C22_4 C23A_4 C24A_4 -174.2(3) . . . . ?
C22_4 C23A_4 C24A_4 C25A_4 -175.7(4) . . . . ?
C23A_4 C24A_4 C25A_4 C26A_4 179.7(5) . . . . ?
C12_4 O12_4 C27_4 C28_4 -134.4(2) . . . . ?
C16_1 O16_1 C28_4 C27_4 50.2(3) . . . . ?
O12_4 C27_4 C28_4 O16_1 66.3(3) . . . . ?
C16_4 C11_4 C31_4 C36_4 -100.0(3) . . . . ?
C12_4 C11_4 C31_4 C36_4 79.3(3) . . . . ?
C16_4 C11_4 C31_4 C32_4 77.3(3) . . . . ?
C12_4 C11_4 C31_4 C32_4 -103.3(3) . . . . ?
C36_4 C31_4 C32_4 C33_4 1.2(4) . . . . ?
C11_4 C31_4 C32_4 C33_4 -176.2(2) . . . . ?
C31_4 C32_4 C33_4 C34_4 -0.1(4) . . . . ?
C32_4 C33_4 C34_4 N35_4 -1.4(4) . . . . ?
C33_4 C34_4 N35_4 C36_4 1.7(4) . . . . ?
C34_4 N35_4 C36_4 C31_4 -0.5(4) . . . . ?
C32_4 C31_4 C36_4 N35_4 -1.0(4) . . . . ?
C11_4 C31_4 C36_4 N35_4 176.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        31.51
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 973363'

data_pc1126m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
P-1-5 [tetra(3-pyridyl) CVT]2, (4-NO2-PhCOOH)8 (PhNO2)5 (H2 O)2
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C76 H84 N4 O8)2 (C7 H5 N O4)8 (C6 H5 N O2)5 (H2 O)2
;
_chemical_formula_sum            'C238 H237 N21 O60'
_chemical_formula_weight         4351.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3210(9)
_cell_length_b                   52.697(4)
_cell_length_c                   16.3401(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.773(3)
_cell_angle_gamma                90.00
_cell_volume                     10794.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      69.25

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4584
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71066
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         69.85
_reflns_number_total             19052
_reflns_number_gt                15436
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Coordinates of the carboxylic acid hydrogens "H41" were allowed to refine.
 Two of the solvent molecules were disordered, and closely located atoms in
 different parts were pairwise constrained with "EADP" commands. Similarly,
 thermal parameters for disordered side chains were pairwise constrained with
 the "EADP" command. The "DFIX" command restrained the bond lengths and angles
 of the alkyl side chains.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19052
_refine_ls_number_parameters     1527
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.092
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.1989(2) 0.28677(5) 0.29572(16) 0.0370(6) Uani 1 1 d D . .
N51 N 0.2435(2) 0.26188(4) 0.32878(15) 0.0467(6) Uani 1 1 d D . .
O51 O 0.3304(2) 0.26107(4) 0.38718(16) 0.0746(8) Uani 1 1 d D . .
O52 O 0.19247(18) 0.24263(4) 0.29682(14) 0.0542(5) Uani 1 1 d D . .
C52 C 0.1052(2) 0.28764(6) 0.2266(2) 0.0498(7) Uani 1 1 d D . .
H52 H 0.0682 0.2726 0.2020 0.060 Uiso 1 1 calc R . .
C53 C 0.0664(3) 0.31127(6) 0.1939(2) 0.0646(10) Uani 1 1 d D . .
H53 H 0.0026 0.3124 0.1452 0.078 Uiso 1 1 calc R . .
C54 C 0.1189(3) 0.33303(6) 0.2309(2) 0.0569(8) Uani 1 1 d D . .
H54 H 0.0907 0.3491 0.2081 0.068 Uiso 1 1 calc R . .
C55 C 0.2118(2) 0.33170(5) 0.30077(19) 0.0479(7) Uani 1 1 d D . .
H55 H 0.2474 0.3468 0.3266 0.057 Uiso 1 1 calc R . .
C56 C 0.2533(2) 0.30838(5) 0.33327(18) 0.0447(7) Uani 1 1 d D . .
H56 H 0.3184 0.3072 0.3808 0.054 Uiso 1 1 calc R . .
C61A C 0.1652(9) 0.0788(2) 0.2477(7) 0.0355(19) Uani 0.564(4) 1 d PD A 1
N61A N 0.1561(3) 0.05110(8) 0.2403(3) 0.0460(11) Uiso 0.564(4) 1 d PD A 1
O61A O 0.1030(3) 0.03992(7) 0.2776(2) 0.0540(10) Uiso 0.564(4) 1 d PD A 1
O62A O 0.2069(3) 0.04042(8) 0.1994(3) 0.0572(11) Uiso 0.564(4) 1 d PD A 1
C62A C 0.2021(18) 0.0923(4) 0.1918(12) 0.046(3) Uani 0.564(4) 1 d PD A 1
H62A H 0.2300 0.0838 0.1529 0.055 Uiso 0.564(4) 1 calc PR A 1
C63A C 0.198(4) 0.1189(4) 0.193(3) 0.0489(14) Uani 0.564(4) 1 d PD A 1
H63A H 0.2139 0.1285 0.1494 0.059 Uiso 0.564(4) 1 calc PR A 1
C64A C 0.1708(17) 0.1312(3) 0.2567(14) 0.041(3) Uani 0.564(4) 1 d PD A 1
H64A H 0.1776 0.1491 0.2628 0.049 Uiso 0.564(4) 1 calc PR A 1
C65A C 0.1340(10) 0.1174(2) 0.3112(10) 0.035(2) Uani 0.564(4) 1 d PD A 1
H65A H 0.1129 0.1259 0.3539 0.042 Uiso 0.564(4) 1 calc PR A 1
C66A C 0.1265(14) 0.0913(2) 0.3060(9) 0.036(3) Uani 0.564(4) 1 d PD A 1
H66A H 0.0957 0.0820 0.3414 0.043 Uiso 0.564(4) 1 calc PR A 1
C61B C 0.108(2) 0.0927(3) 0.2893(14) 0.036(3) Uani 0.436(4) 1 d PD A 2
N61B N 0.0673(6) 0.07806(13) 0.3475(5) 0.0634(18) Uiso 0.436(4) 1 d PD A 2
O61B O 0.0395(6) 0.08942(13) 0.4016(5) 0.085(2) Uiso 0.436(4) 1 d PD A 2
O62B O 0.0616(6) 0.05486(13) 0.3350(5) 0.090(2) Uiso 0.436(4) 1 d PD A 2
C62B C 0.1420(13) 0.0807(3) 0.2290(10) 0.0355(19) Uani 0.436(4) 1 d PD A 2
H62B H 0.1361 0.0628 0.2226 0.043 Uiso 0.436(4) 1 calc PR A 2
C63B C 0.185(3) 0.0949(5) 0.1770(18) 0.046(3) Uani 0.436(4) 1 d PD A 2
H63B H 0.2065 0.0870 0.1333 0.055 Uiso 0.436(4) 1 calc PR A 2
C64B C 0.196(5) 0.1210(5) 0.191(3) 0.0489(14) Uani 0.436(4) 1 d PD A 2
H64B H 0.2346 0.1307 0.1628 0.059 Uiso 0.436(4) 1 calc PR A 2
C65B C 0.151(2) 0.1325(5) 0.244(2) 0.041(3) Uani 0.436(4) 1 d PD A 2
H65B H 0.1480 0.1505 0.2452 0.049 Uiso 0.436(4) 1 calc PR A 2
C66B C 0.1101(16) 0.1186(3) 0.2976(14) 0.035(2) Uani 0.436(4) 1 d PD A 2
H66B H 0.0843 0.1268 0.3384 0.042 Uiso 0.436(4) 1 calc PR A 2
O1W O 0.2779(5) 0.05967(9) 0.4973(3) 0.1456(17) Uani 1 1 d D . .
H1A H 0.265(6) 0.0434(8) 0.461(4) 0.175 Uiso 1 1 d D . .
H1B H 0.235(5) 0.0551(12) 0.537(4) 0.175 Uiso 1 1 d D . .
C71A C 0.0118(14) 0.0254(2) 0.4781(13) 0.048(2) Uiso 0.212(3) 1 d PD B -1
N71A N -0.0306(12) 0.0519(2) 0.4673(10) 0.071(4) Uiso 0.212(3) 1 d PD B -1
O71A O -0.1036(11) 0.0548(3) 0.4987(11) 0.077(4) Uiso 0.212(3) 1 d PD B -1
O72A O 0.0201(12) 0.0667(3) 0.4414(10) 0.094(5) Uiso 0.212(3) 1 d PD B -1
C72A C 0.0954(12) 0.0184(3) 0.4531(9) 0.048(2) Uiso 0.212(3) 1 d PD B -1
H72A H 0.1333 0.0307 0.4326 0.058 Uiso 0.212(3) 1 calc PR B -1
C73A C 0.1250(12) -0.0071(3) 0.4579(11) 0.054(2) Uiso 0.212(3) 1 d PD B -1
H73A H 0.1803 -0.0122 0.4370 0.065 Uiso 0.212(3) 1 calc PR B -1
C74A C 0.0753(15) -0.0251(3) 0.4924(13) 0.058(3) Uiso 0.212(3) 1 d PD B -1
H74A H 0.0965 -0.0424 0.4964 0.069 Uiso 0.212(3) 1 calc PR B -1
C75A C -0.0050(16) -0.0173(3) 0.5208(12) 0.044(2) Uiso 0.212(3) 1 d PD B -1
H75A H -0.0382 -0.0294 0.5465 0.053 Uiso 0.212(3) 1 calc PR B -1
C76A C -0.0393(11) 0.0077(3) 0.5130(10) 0.048(2) Uiso 0.212(3) 1 d PD B -1
H76A H -0.0969 0.0126 0.5314 0.057 Uiso 0.212(3) 1 calc PR B -1
C71B C -0.0254(11) 0.0166(2) 0.4960(9) 0.048(2) Uiso 0.288(3) 1 d PD B -2
N71B N -0.0901(11) 0.0375(2) 0.5115(9) 0.086(4) Uiso 0.288(3) 1 d PD B -2
O71B O -0.1473(11) 0.0305(3) 0.5538(9) 0.121(5) Uiso 0.288(3) 1 d PD B -2
O72B O -0.0860(12) 0.0587(2) 0.4736(9) 0.096(4) Uiso 0.288(3) 1 d PD B -2
C72B C 0.0491(11) 0.0211(2) 0.4581(8) 0.054(2) Uiso 0.288(3) 1 d PD B -2
H72B H 0.0569 0.0379 0.4405 0.065 Uiso 0.288(3) 1 calc PR B -2
C73B C 0.1143(10) 0.0025(3) 0.4437(8) 0.058(3) Uiso 0.288(3) 1 d PD B -2
H73B H 0.1652 0.0059 0.4162 0.069 Uiso 0.288(3) 1 calc PR B -2
C74B C 0.1002(9) -0.0216(2) 0.4723(7) 0.044(2) Uiso 0.288(3) 1 d PD B -2
H74B H 0.1442 -0.0350 0.4652 0.053 Uiso 0.288(3) 1 calc PR B -2
C75B C 0.0267(11) -0.0267(2) 0.5098(8) 0.048(2) Uiso 0.288(3) 1 d PD B -2
H75B H 0.0175 -0.0437 0.5252 0.057 Uiso 0.288(3) 1 calc PR B -2
C76B C -0.0365(9) -0.0076(3) 0.5267(7) 0.048(2) Uiso 0.288(3) 1 d PD B -2
H76B H -0.0842 -0.0109 0.5574 0.058 Uiso 0.288(3) 1 calc PR B -2
C11_1 C 0.47731(18) 0.13721(4) 0.41324(15) 0.0284(5) Uani 1 1 d . . .
C12_1 C 0.48009(18) 0.15142(5) 0.34196(14) 0.0286(5) Uani 1 1 d . . .
O12_1 O 0.54332(13) 0.14312(3) 0.29508(10) 0.0342(4) Uani 1 1 d . . .
C13_1 C 0.42615(18) 0.17447(5) 0.31998(14) 0.0291(5) Uani 1 1 d . . .
C14_1 C 0.36980(18) 0.18315(4) 0.37217(14) 0.0292(5) Uani 1 1 d . . .
H14_1 H 0.3332 0.1989 0.3582 0.035 Uiso 1 1 calc R . .
C15_1 C 0.36473(18) 0.16968(4) 0.44424(14) 0.0280(5) Uani 1 1 d . . .
C16_1 C 0.41978(18) 0.14667(5) 0.46335(15) 0.0291(5) Uani 1 1 d . . .
O16_1 O 0.42087(14) 0.13333(3) 0.53633(11) 0.0376(4) Uani 1 1 d . . .
C21_1 C 0.43193(19) 0.18915(5) 0.24125(16) 0.0347(5) Uani 1 1 d . D .
H21_1 H 0.5016 0.1849 0.2341 0.042 Uiso 1 1 calc R . .
C22_1 C 0.4290(2) 0.21805(5) 0.25189(18) 0.0471(7) Uani 1 1 d D . .
H22A_1 H 0.4827 0.2231 0.3081 0.057 Uiso 1 1 calc R C 1
H22B_1 H 0.3579 0.2232 0.2527 0.057 Uiso 1 1 calc R C 1
C23A_1 C 0.4523(3) 0.23193(6) 0.1773(3) 0.0777(12) Uani 0.235(6) 1 d PD D 1
H23A_1 H 0.4114 0.2240 0.1208 0.093 Uiso 0.235(6) 1 calc PR D 1
H23B_1 H 0.5292 0.2308 0.1853 0.093 Uiso 0.235(6) 1 calc PR D 1
C24A_1 C 0.4190(14) 0.25998(11) 0.1783(11) 0.109(2) Uani 0.235(6) 1 d PD D 1
H24A_1 H 0.3546 0.2632 0.1270 0.130 Uiso 0.235(6) 1 calc PR D 1
H24B_1 H 0.3996 0.2630 0.2309 0.130 Uiso 0.235(6) 1 calc PR D 1
C25A_1 C 0.506(2) 0.2790(2) 0.1776(9) 0.180(5) Uani 0.235(6) 1 d PD D 1
H25A_1 H 0.4719 0.2954 0.1544 0.216 Uiso 0.235(6) 1 calc PR D 1
H25B_1 H 0.5431 0.2727 0.1387 0.216 Uiso 0.235(6) 1 calc PR D 1
C26A_1 C 0.587(2) 0.2830(5) 0.2697(12) 0.180(5) Uani 0.235(6) 1 d PD D 1
H26A_1 H 0.5747 0.2996 0.2918 0.216 Uiso 0.235(6) 1 calc PR D 1
H26B_1 H 0.6592 0.2823 0.2674 0.216 Uiso 0.235(6) 1 calc PR D 1
H26C_1 H 0.5778 0.2696 0.3084 0.216 Uiso 0.235(6) 1 calc PR D 1
C23B_1 C 0.4523(3) 0.23193(6) 0.1773(3) 0.0777(12) Uani 0.765(6) 1 d PD D 2
H23C_1 H 0.5286 0.2295 0.1847 0.093 Uiso 0.765(6) 1 calc PR D 2
H23D_1 H 0.4099 0.2238 0.1217 0.093 Uiso 0.765(6) 1 calc PR D 2
C24B_1 C 0.4284(6) 0.26024(7) 0.1700(4) 0.109(2) Uani 0.765(6) 1 d PD D 2
H24C_1 H 0.4401 0.2671 0.1176 0.130 Uiso 0.765(6) 1 calc PR D 2
H24D_1 H 0.3528 0.2631 0.1642 0.130 Uiso 0.765(6) 1 calc PR D 2
C25B_1 C 0.5008(9) 0.27367(11) 0.2506(3) 0.180(5) Uani 0.765(6) 1 d PD D 2
H25C_1 H 0.4648 0.2744 0.2945 0.216 Uiso 0.765(6) 1 calc PR D 2
H25D_1 H 0.5671 0.2637 0.2756 0.216 Uiso 0.765(6) 1 calc PR D 2
C26B_1 C 0.5292(10) 0.30014(12) 0.2319(5) 0.180(5) Uani 0.765(6) 1 d PD D 2
H26D_1 H 0.5941 0.2997 0.2164 0.270 Uiso 0.765(6) 1 calc PR D 2
H26E_1 H 0.5416 0.3107 0.2837 0.270 Uiso 0.765(6) 1 calc PR D 2
H26F_1 H 0.4706 0.3073 0.1835 0.270 Uiso 0.765(6) 1 calc PR D 2
C27_1 C 0.4916(2) 0.12654(5) 0.22285(16) 0.0348(5) Uani 1 1 d . . .
H27A_1 H 0.4136 0.1267 0.2107 0.042 Uiso 1 1 calc R . .
H27B_1 H 0.5174 0.1089 0.2378 0.042 Uiso 1 1 calc R . .
C28_1 C 0.5152(2) 0.13507(5) 0.14318(16) 0.0389(6) Uani 1 1 d . D .
H28A_1 H 0.5936 0.1364 0.1584 0.047 Uiso 1 1 calc R . .
H28B_1 H 0.4900 0.1218 0.0981 0.047 Uiso 1 1 calc R . .
N31_1 N 0.5397(2) 0.06744(4) 0.43934(16) 0.0436(5) Uani 1 1 d . . .
C32_1 C 0.4882(2) 0.08963(5) 0.41681(18) 0.0380(6) Uani 1 1 d . . .
H32_1 H 0.4139 0.0893 0.3850 0.046 Uiso 1 1 calc R . .
C33_1 C 0.53816(19) 0.11292(4) 0.43778(15) 0.0300(5) Uani 1 1 d . . .
C34_1 C 0.6463(2) 0.11288(5) 0.48397(17) 0.0388(6) Uani 1 1 d . . .
H34_1 H 0.6836 0.1285 0.4999 0.047 Uiso 1 1 calc R . .
C35_1 C 0.7000(2) 0.09011(6) 0.5070(2) 0.0480(7) Uani 1 1 d . . .
H35_1 H 0.7744 0.0898 0.5383 0.058 Uiso 1 1 calc R . .
C36_1 C 0.6434(3) 0.06791(5) 0.48362(19) 0.0457(7) Uani 1 1 d . . .
H36_1 H 0.6802 0.0523 0.4999 0.055 Uiso 1 1 calc R . .
C41_1 C 0.3901(3) -0.01597(6) 0.3541(2) 0.0498(7) Uani 1 1 d . . .
C47_1 C 0.3981(3) 0.01174(7) 0.3820(2) 0.0615(9) Uani 1 1 d . . .
O41_1 O 0.4916(2) 0.02059(4) 0.40376(18) 0.0658(6) Uani 1 1 d . . .
H41_1 H 0.498(3) 0.0393(8) 0.423(3) 0.079 Uiso 1 1 d . . .
O42_1 O 0.3216(3) 0.02302(6) 0.3873(3) 0.1196(14) Uani 1 1 d . . .
C42_1 C 0.2922(3) -0.02587(7) 0.3073(3) 0.0687(10) Uani 1 1 d . . .
H42_1 H 0.2301 -0.0156 0.2946 0.082 Uiso 1 1 calc R . .
C43_1 C 0.2839(3) -0.05089(7) 0.2785(2) 0.0647(9) Uani 1 1 d . . .
H43_1 H 0.2165 -0.0578 0.2453 0.078 Uiso 1 1 calc R . .
C44_1 C 0.3749(3) -0.06542(5) 0.29883(18) 0.0451(7) Uani 1 1 d . . .
N44_1 N 0.3662(2) -0.09193(5) 0.26915(17) 0.0540(7) Uani 1 1 d . . .
O44_1 O 0.2766(2) -0.10063(5) 0.2348(2) 0.0834(8) Uani 1 1 d . . .
O45_1 O 0.4489(2) -0.10376(4) 0.27951(17) 0.0678(7) Uani 1 1 d . . .
C45_1 C 0.4732(3) -0.05603(6) 0.34649(19) 0.0463(7) Uani 1 1 d . . .
H45_1 H 0.5352 -0.0663 0.3604 0.056 Uiso 1 1 calc R . .
C46_1 C 0.4794(3) -0.03087(5) 0.37391(18) 0.0455(7) Uani 1 1 d . . .
H46_1 H 0.5467 -0.0239 0.4069 0.055 Uiso 1 1 calc R . .
C11_2 C 0.28076(19) 0.15769(4) 0.02065(15) 0.0299(5) Uani 1 1 d . . .
C12_2 C 0.17956(19) 0.16828(4) 0.00523(14) 0.0281(5) Uani 1 1 d . . .
O12_2 O 0.10066(13) 0.16500(3) -0.07519(10) 0.0305(4) Uani 1 1 d . . .
C13_2 C 0.15782(18) 0.18418(4) 0.06510(14) 0.0271(5) Uani 1 1 d . . .
C14_2 C 0.24050(19) 0.18891(4) 0.14267(15) 0.0283(5) Uani 1 1 d . D .
H14_2 H 0.2255 0.1985 0.1863 0.034 Uiso 1 1 calc R . .
C15_2 C 0.34375(19) 0.18022(5) 0.15928(15) 0.0308(5) Uani 1 1 d . . .
C16_2 C 0.36392(19) 0.16450(5) 0.09702(15) 0.0324(5) Uani 1 1 d . D .
O16_2 O 0.46852(13) 0.15891(4) 0.10597(11) 0.0397(4) Uani 1 1 d . . .
C21_2 C 0.05020(18) 0.19710(4) 0.04531(14) 0.0265(5) Uani 1 1 d . . .
H21_2 H 0.0105 0.1945 -0.0180 0.032 Uiso 1 1 calc R . .
C22_2 C 0.06058(19) 0.22588(4) 0.06022(14) 0.0287(5) Uani 1 1 d . . .
H22A_2 H -0.0115 0.2332 0.0473 0.034 Uiso 1 1 calc R . .
H22B_2 H 0.1011 0.2292 0.1223 0.034 Uiso 1 1 calc R . .
C23_2 C 0.1162(2) 0.23924(5) 0.00467(16) 0.0351(5) Uani 1 1 d . . .
H23A_2 H 0.1896 0.2325 0.0193 0.042 Uiso 1 1 calc R . .
H23B_2 H 0.0774 0.2356 -0.0574 0.042 Uiso 1 1 calc R . .
C24_2 C 0.1209(2) 0.26786(5) 0.01876(18) 0.0386(6) Uani 1 1 d . . .
H24A_2 H 0.0472 0.2746 -0.0026 0.046 Uiso 1 1 calc R . .
H24B_2 H 0.1504 0.2712 0.0820 0.046 Uiso 1 1 calc R . .
C25_2 C 0.1867(2) 0.28233(5) -0.02523(19) 0.0444(7) Uani 1 1 d . . .
H25A_2 H 0.1546 0.2801 -0.0890 0.053 Uiso 1 1 calc R . .
H25B_2 H 0.2596 0.2751 -0.0067 0.053 Uiso 1 1 calc R . .
C26_2 C 0.1934(3) 0.31048(6) -0.0038(2) 0.0605(9) Uani 1 1 d . . .
H26A_2 H 0.2366 0.3190 -0.0336 0.073 Uiso 1 1 calc R . .
H26B_2 H 0.2264 0.3128 0.0592 0.073 Uiso 1 1 calc R . .
H26C_2 H 0.1214 0.3178 -0.0232 0.073 Uiso 1 1 calc R . .
C27_2 C 0.0409(2) 0.14150(5) -0.09005(16) 0.0344(5) Uani 1 1 d . . .
H27A_2 H 0.0895 0.1273 -0.0907 0.041 Uiso 1 1 calc R . .
H27B_2 H -0.0152 0.1422 -0.1481 0.041 Uiso 1 1 calc R . .
C28_2 C -0.01045(19) 0.13595(4) -0.02343(16) 0.0319(5) Uani 1 1 d . . .
H28A_2 H -0.0466 0.1193 -0.0357 0.038 Uiso 1 1 calc R . .
H28B_2 H 0.0448 0.1352 0.0350 0.038 Uiso 1 1 calc R . .
N31_2 N 0.31912(18) 0.09953(4) -0.10043(14) 0.0388(5) Uani 1 1 d . . .
C32_2 C 0.31451(19) 0.11519(5) -0.03677(16) 0.0337(5) Uani 1 1 d . . .
H32_2 H 0.3246 0.1082 0.0190 0.040 Uiso 1 1 calc R . .
C33_2 C 0.29588(19) 0.14101(5) -0.04823(15) 0.0332(5) Uani 1 1 d . . .
C34_2 C 0.2790(2) 0.15069(6) -0.13100(17) 0.0430(6) Uani 1 1 d . . .
H34_2 H 0.2646 0.1682 -0.1422 0.052 Uiso 1 1 calc R . .
C35_2 C 0.2831(3) 0.13479(6) -0.19675(18) 0.0510(7) Uani 1 1 d . . .
H35_2 H 0.2719 0.1413 -0.2534 0.061 Uiso 1 1 calc R . .
C36_2 C 0.3038(2) 0.10939(6) -0.17904(17) 0.0465(7) Uani 1 1 d . . .
H36_2 H 0.3074 0.0985 -0.2243 0.056 Uiso 1 1 calc R . .
C41_2 C 0.4435(2) 0.01634(5) -0.12718(15) 0.0338(5) Uani 1 1 d . . .
C47_2 C 0.4162(2) 0.04421(5) -0.13375(15) 0.0364(6) Uani 1 1 d . . .
O41_2 O 0.35244(16) 0.05063(4) -0.09087(13) 0.0445(5) Uani 1 1 d . . .
H41_2 H 0.338(3) 0.0679(7) -0.096(2) 0.053 Uiso 1 1 d . . .
O42_2 O 0.45187(17) 0.05877(4) -0.17440(13) 0.0459(5) Uani 1 1 d . . .
C42_2 C 0.5242(2) 0.00801(5) -0.15654(16) 0.0368(6) Uani 1 1 d . . .
H42_2 H 0.5602 0.0198 -0.1810 0.044 Uiso 1 1 calc R . .
C43_2 C 0.5524(2) -0.01744(5) -0.15024(16) 0.0378(6) Uani 1 1 d . . .
H43_2 H 0.6075 -0.0234 -0.1701 0.045 Uiso 1 1 calc R . .
C44_2 C 0.4979(2) -0.03400(5) -0.11409(16) 0.0362(6) Uani 1 1 d . . .
N44_2 N 0.52856(19) -0.06088(5) -0.10480(15) 0.0429(5) Uani 1 1 d . . .
O44_2 O 0.60621(17) -0.06752(4) -0.12364(15) 0.0541(5) Uani 1 1 d . . .
O45_2 O 0.47534(19) -0.07554(4) -0.07848(16) 0.0578(6) Uani 1 1 d . . .
C45_2 C 0.4165(2) -0.02621(5) -0.08534(16) 0.0364(6) Uani 1 1 d . . .
H45_2 H 0.3801 -0.0380 -0.0615 0.044 Uiso 1 1 calc R . .
C46_2 C 0.3895(2) -0.00075(5) -0.09224(16) 0.0358(6) Uani 1 1 d . . .
H46_2 H 0.3338 0.0051 -0.0730 0.043 Uiso 1 1 calc R . .
C11_3 C -0.14756(18) 0.15282(4) 0.09758(15) 0.0282(5) Uani 1 1 d . . .
C12_3 C -0.14154(18) 0.16146(4) 0.17950(15) 0.0290(5) Uani 1 1 d . . .
O12_3 O -0.20799(13) 0.15098(3) 0.22009(10) 0.0331(4) Uani 1 1 d . . .
C13_3 C -0.07412(18) 0.18143(4) 0.21980(14) 0.0272(5) Uani 1 1 d . . .
C14_3 C -0.01232(18) 0.19258(4) 0.17603(14) 0.0268(5) Uani 1 1 d . . .
H14_3 H 0.0332 0.2063 0.2028 0.032 Uiso 1 1 calc R . .
C15_3 C -0.01466(18) 0.18437(4) 0.09431(14) 0.0260(5) Uani 1 1 d . . .
C16_3 C -0.08147(18) 0.16405(4) 0.05696(14) 0.0273(5) Uani 1 1 d . . .
O16_3 O -0.08720(13) 0.15543(3) -0.02480(10) 0.0293(3) Uani 1 1 d . . .
C21_3 C -0.07470(19) 0.19116(4) 0.30727(14) 0.0291(5) Uani 1 1 d . F .
H21_3 H -0.1470 0.1876 0.3104 0.035 Uiso 1 1 calc R . .
C22_3 C -0.0568(2) 0.21999(4) 0.31833(15) 0.0335(5) Uani 1 1 d D . .
H22A_3 H 0.0182 0.2239 0.3245 0.040 Uiso 1 1 calc R E 1
H22B_3 H -0.1033 0.2287 0.2653 0.040 Uiso 1 1 calc R E 1
C23A_3 C -0.0798(2) 0.23033(5) 0.39630(19) 0.0469(7) Uani 0.684(5) 1 d PD F 1
H23A_3 H -0.0441 0.2194 0.4471 0.056 Uiso 0.684(5) 1 calc PR F 1
H23B_3 H -0.1575 0.2294 0.3849 0.056 Uiso 0.684(5) 1 calc PR F 1
C24A_3 C -0.0429(4) 0.25789(6) 0.4195(3) 0.0555(13) Uani 0.684(5) 1 d PD F 1
H24A_3 H -0.0613 0.2628 0.4711 0.067 Uiso 0.684(5) 1 calc PR F 1
H24B_3 H 0.0359 0.2582 0.4368 0.067 Uiso 0.684(5) 1 calc PR F 1
C25A_3 C -0.0873(5) 0.27795(8) 0.3500(3) 0.0627(14) Uani 0.684(5) 1 d PD F 1
H25A_3 H -0.1650 0.2797 0.3378 0.075 Uiso 0.684(5) 1 calc PR F 1
H25B_3 H -0.0762 0.2726 0.2956 0.075 Uiso 0.684(5) 1 calc PR F 1
C26A_3 C -0.0320(9) 0.30372(10) 0.3799(11) 0.089(2) Uani 0.684(5) 1 d PD F 1
H26A_3 H -0.0480 0.3152 0.3299 0.107 Uiso 0.684(5) 1 calc PR F 1
H26B_3 H 0.0453 0.3012 0.4049 0.107 Uiso 0.684(5) 1 calc PR F 1
H26C_3 H -0.0582 0.3111 0.4239 0.107 Uiso 0.684(5) 1 calc PR F 1
C23B_3 C -0.0798(2) 0.23033(5) 0.39630(19) 0.0469(7) Uani 0.316(5) 1 d PD F 2
H23C_3 H -0.0173 0.2268 0.4488 0.056 Uiso 0.316(5) 1 calc PR F 2
H23D_3 H -0.1410 0.2208 0.4024 0.056 Uiso 0.316(5) 1 calc PR F 2
C24B_3 C -0.1046(8) 0.25841(8) 0.3951(7) 0.0555(13) Uani 0.316(5) 1 d PD F 2
H24C_3 H -0.1065 0.2636 0.4527 0.067 Uiso 0.316(5) 1 calc PR F 2
H24D_3 H -0.1757 0.2617 0.3514 0.067 Uiso 0.316(5) 1 calc PR F 2
C25B_3 C -0.0200(10) 0.27403(16) 0.3727(9) 0.0627(14) Uani 0.316(5) 1 d PD F 2
H25C_3 H -0.0159 0.2683 0.3162 0.075 Uiso 0.316(5) 1 calc PR F 2
H25D_3 H 0.0507 0.2713 0.4178 0.075 Uiso 0.316(5) 1 calc PR F 2
C26B_3 C -0.048(2) 0.30249(17) 0.368(3) 0.089(2) Uani 0.316(5) 1 d PD F 2
H26D_3 H -0.0653 0.3084 0.3076 0.107 Uiso 0.316(5) 1 calc PR F 2
H26E_3 H 0.0124 0.3121 0.4058 0.107 Uiso 0.316(5) 1 calc PR F 2
H26F_3 H -0.1104 0.3050 0.3862 0.107 Uiso 0.316(5) 1 calc PR F 2
C27_3 C -0.1593(2) 0.13054(5) 0.27891(16) 0.0366(6) Uani 1 1 d . . .
H27A_3 H -0.0814 0.1306 0.2906 0.044 Uiso 1 1 calc R . .
H27B_3 H -0.1881 0.1141 0.2513 0.044 Uiso 1 1 calc R . .
C28_3 C -0.1804(2) 0.13306(5) 0.36342(17) 0.0380(6) Uani 1 1 d . F .
H28A_3 H -0.2585 0.1331 0.3508 0.046 Uiso 1 1 calc R . .
H28B_3 H -0.1511 0.1179 0.3996 0.046 Uiso 1 1 calc R . .
N31_3 N -0.27532(18) 0.09193(4) -0.00610(14) 0.0378(5) Uani 1 1 d . . .
C32_3 C -0.2045(2) 0.10851(5) 0.04290(17) 0.0352(5) Uani 1 1 d . . .
H32_3 H -0.1347 0.1027 0.0751 0.042 Uiso 1 1 calc R . .
C33_3 C -0.22893(19) 0.13386(4) 0.04846(15) 0.0296(5) Uani 1 1 d . . .
C34_3 C -0.3316(2) 0.14174(5) 0.00264(17) 0.0362(6) Uani 1 1 d . . .
H34_3 H -0.3518 0.1589 0.0061 0.043 Uiso 1 1 calc R . .
C35_3 C -0.4050(2) 0.12449(5) -0.04854(17) 0.0400(6) Uani 1 1 d . . .
H35_3 H -0.4757 0.1297 -0.0808 0.048 Uiso 1 1 calc R . .
C36_3 C -0.3737(2) 0.09990(5) -0.05161(16) 0.0372(6) Uani 1 1 d . . .
H36_3 H -0.4234 0.0881 -0.0872 0.045 Uiso 1 1 calc R . .
C41_3 C -0.1071(2) 0.01187(5) 0.04662(18) 0.0372(6) Uani 1 1 d . . .
C47_3 C -0.1297(2) 0.03987(5) 0.03924(19) 0.0413(6) Uani 1 1 d . . .
O41_3 O -0.22717(16) 0.04534(4) -0.00928(15) 0.0500(5) Uani 1 1 d . . .
H41_3 H -0.246(3) 0.0682(7) -0.009(2) 0.060 Uiso 1 1 d . . .
O42_3 O -0.06183(17) 0.05529(4) 0.07661(15) 0.0547(5) Uani 1 1 d . . .
C42_3 C -0.0113(2) 0.00300(5) 0.10371(19) 0.0427(6) Uani 1 1 d . . .
H42_3 H 0.0409 0.0147 0.1369 0.051 Uiso 1 1 calc R . .
C43_3 C 0.0094(2) -0.02280(5) 0.11295(19) 0.0443(6) Uani 1 1 d . . .
H43_3 H 0.0752 -0.0289 0.1522 0.053 Uiso 1 1 calc R . .
C44_3 C -0.0675(2) -0.03935(5) 0.06389(18) 0.0383(6) Uani 1 1 d . . .
N44_3 N -0.0470(2) -0.06674(4) 0.07371(17) 0.0456(6) Uani 1 1 d . . .
O44_3 O 0.03816(19) -0.07395(4) 0.12613(15) 0.0584(6) Uani 1 1 d . . .
O45_3 O -0.11541(18) -0.08124(4) 0.02921(16) 0.0591(6) Uani 1 1 d . . .
C45_3 C -0.1633(2) -0.03122(5) 0.00531(19) 0.0405(6) Uani 1 1 d . . .
H45_3 H -0.2146 -0.0430 -0.0284 0.049 Uiso 1 1 calc R . .
C46_3 C -0.1824(2) -0.00543(5) -0.00285(18) 0.0387(6) Uani 1 1 d . . .
H46_3 H -0.2478 0.0006 -0.0428 0.046 Uiso 1 1 calc R . .
C11_4 C 0.04606(19) 0.14731(5) 0.50456(15) 0.0302(5) Uani 1 1 d . . .
C12_4 C 0.15522(19) 0.15215(5) 0.52316(14) 0.0300(5) Uani 1 1 d . . .
O12_4 O 0.22897(14) 0.14220(4) 0.59773(11) 0.0381(4) Uani 1 1 d . . .
C13_4 C 0.19011(18) 0.16980(4) 0.47436(14) 0.0272(5) Uani 1 1 d . . .
C14_4 C 0.11423(18) 0.18110(4) 0.40332(14) 0.0274(5) Uani 1 1 d . F .
H14_4 H 0.1376 0.1925 0.3684 0.033 Uiso 1 1 calc R . .
C15_4 C 0.00598(18) 0.17649(4) 0.38122(14) 0.0273(5) Uani 1 1 d . . .
C16_4 C -0.02725(19) 0.15931(4) 0.43188(15) 0.0291(5) Uani 1 1 d . F .
O16_4 O -0.13558(13) 0.15553(3) 0.41326(10) 0.0340(4) Uani 1 1 d . . .
C21_4 C 0.30556(18) 0.17906(5) 0.50336(14) 0.0297(5) Uani 1 1 d . H .
H21_4 H 0.3424 0.1715 0.5620 0.036 Uiso 1 1 calc R . .
C22_4 C 0.3107(2) 0.20805(5) 0.51556(16) 0.0363(6) Uani 1 1 d D . .
H22A_4 H 0.3862 0.2135 0.5334 0.044 Uiso 1 1 calc R G 1
H22B_4 H 0.2723 0.2162 0.4589 0.044 Uiso 1 1 calc R G 1
C23A_4 C 0.2639(2) 0.21741(5) 0.5816(2) 0.0616(10) Uani 0.684(4) 1 d PD H 1
H23A_4 H 0.3097 0.2123 0.6407 0.074 Uiso 0.684(4) 1 calc PR H 1
H23B_4 H 0.1921 0.2100 0.5700 0.074 Uiso 0.684(4) 1 calc PR H 1
C24A_4 C 0.2564(3) 0.24730(6) 0.5750(3) 0.0486(12) Uani 0.684(4) 1 d PD H 1
H24A_4 H 0.3293 0.2545 0.5964 0.058 Uiso 0.684(4) 1 calc PR H 1
H24B_4 H 0.2235 0.2522 0.5131 0.058 Uiso 0.684(4) 1 calc PR H 1
C25A_4 C 0.1913(3) 0.25885(6) 0.6267(3) 0.0473(9) Uani 0.684(4) 1 d PD H 1
H25A_4 H 0.1197 0.2509 0.6076 0.057 Uiso 0.684(4) 1 calc PR H 1
H25B_4 H 0.2265 0.2548 0.6891 0.057 Uiso 0.684(4) 1 calc PR H 1
C26A_4 C 0.1786(4) 0.28760(7) 0.6163(4) 0.0601(14) Uani 0.684(4) 1 d PD H 1
H26A_4 H 0.1305 0.2937 0.6460 0.072 Uiso 0.684(4) 1 calc PR H 1
H26B_4 H 0.1488 0.2918 0.5543 0.072 Uiso 0.684(4) 1 calc PR H 1
H26C_4 H 0.2485 0.2957 0.6417 0.072 Uiso 0.684(4) 1 calc PR H 1
C23B_4 C 0.2639(2) 0.21741(5) 0.5816(2) 0.0616(10) Uani 0.316(4) 1 d PD H 2
H23C_4 H 0.2893 0.2057 0.6319 0.074 Uiso 0.316(4) 1 calc PR H 2
H23D_4 H 0.1858 0.2149 0.5559 0.074 Uiso 0.316(4) 1 calc PR H 2
C24B_4 C 0.2806(7) 0.24385(10) 0.6181(5) 0.0486(12) Uani 0.316(4) 1 d PD H 2
H24C_4 H 0.3487 0.2511 0.6170 0.058 Uiso 0.316(4) 1 calc PR H 2
H24D_4 H 0.2800 0.2442 0.6785 0.058 Uiso 0.316(4) 1 calc PR H 2
C25B_4 C 0.1839(6) 0.25832(11) 0.5557(6) 0.0473(9) Uani 0.316(4) 1 d PD H 2
H25C_4 H 0.1768 0.2545 0.4946 0.057 Uiso 0.316(4) 1 calc PR H 2
H25D_4 H 0.1177 0.2528 0.5652 0.057 Uiso 0.316(4) 1 calc PR H 2
C26B_4 C 0.1999(9) 0.28687(12) 0.5724(9) 0.0601(14) Uani 0.316(4) 1 d PD H 2
H26D_4 H 0.2657 0.2898 0.6215 0.090 Uiso 0.316(4) 1 calc PR H 2
H26E_4 H 0.1391 0.2938 0.5860 0.090 Uiso 0.316(4) 1 calc PR H 2
H26F_4 H 0.2050 0.2952 0.5204 0.090 Uiso 0.316(4) 1 calc PR H 2
C27_4 C 0.2841(2) 0.11903(6) 0.5930(2) 0.0479(7) Uani 1 1 d . . .
H27A_4 H 0.2341 0.1047 0.5874 0.057 Uiso 1 1 calc R . .
H27B_4 H 0.3433 0.1168 0.6488 0.057 Uiso 1 1 calc R . .
C28_4 C 0.3291(2) 0.11704(5) 0.52124(18) 0.0407(6) Uani 1 1 d . . .
H28A_4 H 0.3500 0.0992 0.5163 0.049 Uiso 1 1 calc R . .
H28B_4 H 0.2736 0.1218 0.4656 0.049 Uiso 1 1 calc R . .
N31_4 N 0.00165(18) 0.09773(4) 0.65652(14) 0.0397(5) Uani 1 1 d . . .
C32_4 C 0.0333(2) 0.10912(5) 0.59569(16) 0.0359(6) Uani 1 1 d . . .
H32_4 H 0.0774 0.0998 0.5713 0.043 Uiso 1 1 calc R . .
C33_4 C 0.0051(2) 0.13362(5) 0.56683(15) 0.0336(5) Uani 1 1 d . . .
C34_4 C -0.0630(2) 0.14630(5) 0.60180(16) 0.0404(6) Uani 1 1 d . . .
H34_4 H -0.0857 0.1631 0.5833 0.048 Uiso 1 1 calc R . .
C35_4 C -0.0979(2) 0.13465(6) 0.66325(17) 0.0446(7) Uani 1 1 d . . .
H35_4 H -0.1452 0.1431 0.6864 0.054 Uiso 1 1 calc R . .
C36_4 C -0.0623(2) 0.11048(6) 0.69002(17) 0.0425(6) Uani 1 1 d . . .
H36_4 H -0.0838 0.1026 0.7337 0.051 Uiso 1 1 calc R . .
C41_4 C 0.1804(2) 0.01824(5) 0.69494(17) 0.0389(6) Uani 1 1 d . . .
C47_4 C 0.1482(2) 0.04544(5) 0.67873(18) 0.0426(6) Uani 1 1 d . . .
O41_4 O 0.07295(17) 0.05226(4) 0.70882(14) 0.0509(5) Uani 1 1 d . . .
H41_4 H 0.051(3) 0.0696(7) 0.694(2) 0.061 Uiso 1 1 d . . .
O42_4 O 0.18786(19) 0.05962(4) 0.63909(17) 0.0613(6) Uani 1 1 d . . .
C42_4 C 0.2636(2) 0.00928(6) 0.66972(18) 0.0445(6) Uani 1 1 d . . .
H42_4 H 0.3004 0.0205 0.6443 0.053 Uiso 1 1 calc R . .
C43_4 C 0.2929(2) -0.01601(6) 0.68159(18) 0.0492(7) Uani 1 1 d . . .
H43_4 H 0.3494 -0.0224 0.6642 0.059 Uiso 1 1 calc R . .
C44_4 C 0.2381(3) -0.03174(5) 0.71933(19) 0.0490(7) Uani 1 1 d . . .
N44_4 N 0.2713(3) -0.05853(6) 0.7355(2) 0.0700(9) Uani 1 1 d . . .
O44_4 O 0.3423(3) -0.06616(5) 0.71038(17) 0.0912(10) Uani 1 1 d . . .
O45_4 O 0.2292(3) -0.07148(5) 0.7786(3) 0.1116(13) Uani 1 1 d . . .
C45_4 C 0.1556(2) -0.02342(6) 0.7453(2) 0.0488(7) Uani 1 1 d . . .
H45_4 H 0.1195 -0.0347 0.7712 0.059 Uiso 1 1 calc R . .
C46_4 C 0.1270(2) 0.00178(5) 0.73266(18) 0.0432(6) Uani 1 1 d . . .
H46_4 H 0.0701 0.0080 0.7498 0.052 Uiso 1 1 calc R . .


_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
C51 C52 1.372(4) . ?
C51 C56 1.378(4) . ?
C51 N51 1.466(3) . ?
N51 O51 1.226(3) . ?
N51 O52 1.234(3) . ?
C52 C53 1.384(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61A C62A 1.376(11) . ?
C61A C66A 1.392(11) . ?
C61A N61A 1.464(11) . ?
N61A O61A 1.229(5) . ?
N61A O62A 1.236(5) . ?
C62A C63A 1.402(13) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.377(13) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.364(11) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.379(11) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C61B C62B 1.368(14) . ?
C61B C66B 1.375(14) . ?
C61B N61B 1.463(13) . ?
N61B O61B 1.224(8) . ?
N61B O62B 1.237(8) . ?
C62B C63B 1.392(14) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.392(16) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.356(15) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.383(14) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
O1W H1A 1.02(2) . ?
O1W H1B 1.03(2) . ?
C71A C72A 1.361(14) . ?
C71A C76A 1.387(14) . ?
C71A N71A 1.490(13) . ?
N71A O72A 1.200(13) . ?
N71A O71A 1.253(13) . ?
C72A C73A 1.394(14) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.381(15) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.363(15) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.387(14) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C71B C72B 1.356(13) . ?
C71B C76B 1.396(12) . ?
C71B N71B 1.475(13) . ?
N71B O71B 1.246(12) . ?
N71B O72B 1.286(13) . ?
C72B C73B 1.380(13) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.388(13) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.346(13) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.400(13) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C11_1 C16_1 1.390(3) . ?
C11_1 C12_1 1.396(3) . ?
C11_1 C33_1 1.495(3) . ?
C12_1 O12_1 1.387(3) . ?
C12_1 C13_1 1.395(3) . ?
O12_1 C27_1 1.443(3) . ?
C13_1 C14_1 1.390(3) . ?
C13_1 C21_1 1.525(3) . ?
C14_1 C15_1 1.396(3) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.396(3) . ?
C15_1 C21_4 1.521(3) . ?
C16_1 O16_1 1.380(3) . ?
O16_1 C28_4 1.446(3) . ?
C21_1 C15_2 1.527(3) . ?
C21_1 C22_1 1.535(4) . ?
C21_1 H21_1 1.0000 . ?
C22_1 C23A_1 1.540(4) . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23A_1 C24A_1 1.545(4) . ?
C23A_1 H23A_1 0.9900 . ?
C23A_1 H23B_1 0.9900 . ?
C24A_1 C25A_1 1.530(4) . ?
C24A_1 H24A_1 0.9900 . ?
C24A_1 H24B_1 0.9900 . ?
C25A_1 C26A_1 1.542(4) . ?
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 . ?
C24B_1 C25B_1 1.519(4) . ?
C24B_1 H24C_1 0.9900 . ?
C24B_1 H24D_1 0.9900 . ?
C25B_1 C26B_1 1.504(4) . ?
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 1.508(4) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 O16_2 1.442(3) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
N31_1 C36_1 1.326(4) . ?
N31_1 C32_1 1.343(3) . ?
C32_1 C33_1 1.383(4) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.381(4) . ?
C34_1 C35_1 1.382(4) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.374(4) . ?
C35_1 H35_1 0.9500 . ?
C36_1 H36_1 0.9500 . ?
C41_1 C46_1 1.370(4) . ?
C41_1 C42_1 1.372(5) . ?
C41_1 C47_1 1.523(4) . ?
C47_1 O42_1 1.207(4) . ?
C47_1 O41_1 1.264(4) . ?
O41_1 H41_1 1.03(4) . ?
C42_1 C43_1 1.392(5) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.376(5) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.370(4) . ?
C44_1 N44_1 1.470(4) . ?
N44_1 O44_1 1.223(4) . ?
N44_1 O45_1 1.227(4) . ?
C45_1 C46_1 1.393(4) . ?
C45_1 H45_1 0.9500 . ?
C46_1 H46_1 0.9500 . ?
C11_2 C12_2 1.401(3) . ?
C11_2 C16_2 1.406(3) . ?
C11_2 C33_2 1.494(3) . ?
C12_2 O12_2 1.388(3) . ?
C12_2 C13_2 1.391(3) . ?
O12_2 C27_2 1.447(3) . ?
C13_2 C14_2 1.392(3) . ?
C13_2 C21_2 1.520(3) . ?
C14_2 C15_2 1.387(3) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.407(4) . ?
C16_2 O16_2 1.383(3) . ?
C21_2 C15_3 1.518(3) . ?
C21_2 C22_2 1.535(3) . ?
C21_2 H21_2 1.0000 . ?
C22_2 C23_2 1.524(3) . ?
C22_2 H22A_2 0.9900 . ?
C22_2 H22B_2 0.9900 . ?
C23_2 C24_2 1.524(4) . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 C25_2 1.514(4) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C25_2 C26_2 1.520(4) . ?
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 1.497(4) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 O16_3 1.444(3) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
N31_2 C36_2 1.336(3) . ?
N31_2 C32_2 1.346(3) . ?
C32_2 C33_2 1.384(4) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.391(3) . ?
C34_2 C35_2 1.378(4) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.378(4) . ?
C35_2 H35_2 0.9500 . ?
C36_2 H36_2 0.9500 . ?
C41_2 C42_2 1.389(4) . ?
C41_2 C46_2 1.390(4) . ?
C41_2 C47_2 1.508(4) . ?
C47_2 O42_2 1.212(3) . ?
C47_2 O41_2 1.315(3) . ?
O41_2 H41_2 0.93(3) . ?
C42_2 C43_2 1.388(4) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.389(4) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.382(4) . ?
C44_2 N44_2 1.468(3) . ?
N44_2 O45_2 1.221(3) . ?
N44_2 O44_2 1.226(3) . ?
C45_2 C46_2 1.384(4) . ?
C45_2 H45_2 0.9500 . ?
C46_2 H46_2 0.9500 . ?
C11_3 C12_3 1.390(3) . ?
C11_3 C16_3 1.400(3) . ?
C11_3 C33_3 1.493(3) . ?
C12_3 O12_3 1.388(3) . ?
C12_3 C13_3 1.396(3) . ?
O12_3 C27_3 1.443(3) . ?
C13_3 C14_3 1.390(3) . ?
C13_3 C21_3 1.521(3) . ?
C14_3 C15_3 1.394(3) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.394(3) . ?
C16_3 O16_3 1.388(3) . ?
C21_3 C15_4 1.528(3) . ?
C21_3 C22_3 1.539(3) . ?
C21_3 H21_3 1.0000 . ?
C22_3 C23A_3 1.509(3) . ?
C22_3 H22A_3 0.9900 . ?
C22_3 H22B_3 0.9900 . ?
C23A_3 C24A_3 1.539(3) . ?
C23A_3 H23A_3 0.9900 . ?
C23A_3 H23B_3 0.9900 . ?
C24A_3 C25A_3 1.517(4) . ?
C24A_3 H24A_3 0.9900 . ?
C24A_3 H24B_3 0.9900 . ?
C25A_3 C26A_3 1.543(4) . ?
C25A_3 H25A_3 0.9900 . ?
C25A_3 H25B_3 0.9900 . ?
C26A_3 H26A_3 0.9800 . ?
C26A_3 H26B_3 0.9800 . ?
C26A_3 H26C_3 0.9800 . ?
C24B_3 C25B_3 1.536(4) . ?
C24B_3 H24C_3 0.9900 . ?
C24B_3 H24D_3 0.9900 . ?
C25B_3 C26B_3 1.542(4) . ?
C25B_3 H25C_3 0.9900 . ?
C25B_3 H25D_3 0.9900 . ?
C26B_3 H26D_3 0.9800 . ?
C26B_3 H26E_3 0.9800 . ?
C26B_3 H26F_3 0.9800 . ?
C27_3 C28_3 1.505(4) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 O16_4 1.446(3) . ?
C28_3 H28A_3 0.9900 . ?
C28_3 H28B_3 0.9900 . ?
N31_3 C32_3 1.336(3) . ?
N31_3 C36_3 1.337(3) . ?
N31_3 H41_3 1.31(3) . ?
C32_3 C33_3 1.385(3) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.382(3) . ?
C34_3 C35_3 1.389(4) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.367(4) . ?
C35_3 H35_3 0.9500 . ?
C36_3 H36_3 0.9500 . ?
C41_3 C42_3 1.383(4) . ?
C41_3 C46_3 1.393(4) . ?
C41_3 C47_3 1.503(4) . ?
C47_3 O42_3 1.215(3) . ?
C47_3 O41_3 1.304(3) . ?
O41_3 H41_3 1.23(3) . ?
C42_3 C43_3 1.385(4) . ?
C42_3 H42_3 0.9500 . ?
C43_3 C44_3 1.378(4) . ?
C43_3 H43_3 0.9500 . ?
C44_3 C45_3 1.379(4) . ?
C44_3 N44_3 1.467(3) . ?
N44_3 O45_3 1.223(3) . ?
N44_3 O44_3 1.228(3) . ?
C45_3 C46_3 1.381(4) . ?
C45_3 H45_3 0.9500 . ?
C46_3 H46_3 0.9500 . ?
C11_4 C12_4 1.405(3) . ?
C11_4 C16_4 1.407(3) . ?
C11_4 C33_4 1.493(3) . ?
C12_4 O12_4 1.384(3) . ?
C12_4 C13_4 1.403(3) . ?
O12_4 C27_4 1.441(3) . ?
C13_4 C14_4 1.389(3) . ?
C13_4 C21_4 1.528(3) . ?
C14_4 C15_4 1.384(3) . ?
C14_4 H14_4 0.9500 . ?
C15_4 C16_4 1.396(3) . ?
C16_4 O16_4 1.385(3) . ?
C21_4 C22_4 1.539(3) . ?
C21_4 H21_4 1.0000 . ?
C22_4 C23A_4 1.500(4) . ?
C22_4 H22A_4 0.9900 . ?
C22_4 H22B_4 0.9900 . ?
C23A_4 C24A_4 1.580(3) . ?
C23A_4 H23A_4 0.9900 . ?
C23A_4 H23B_4 0.9900 . ?
C24A_4 C25A_4 1.528(3) . ?
C24A_4 H24A_4 0.9900 . ?
C24A_4 H24B_4 0.9900 . ?
C25A_4 C26A_4 1.527(4) . ?
C25A_4 H25A_4 0.9900 . ?
C25A_4 H25B_4 0.9900 . ?
C26A_4 H26A_4 0.9800 . ?
C26A_4 H26B_4 0.9800 . ?
C26A_4 H26C_4 0.9800 . ?
C24B_4 C25B_4 1.547(4) . ?
C24B_4 H24C_4 0.9900 . ?
C24B_4 H24D_4 0.9900 . ?
C25B_4 C26B_4 1.531(4) . ?
C25B_4 H25C_4 0.9900 . ?
C25B_4 H25D_4 0.9900 . ?
C26B_4 H26D_4 0.9800 . ?
C26B_4 H26E_4 0.9800 . ?
C26B_4 H26F_4 0.9800 . ?
C27_4 C28_4 1.489(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 . ?
N31_4 C36_4 1.339(4) . ?
N31_4 C32_4 1.345(3) . ?
C32_4 C33_4 1.382(4) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.396(4) . ?
C34_4 C35_4 1.384(4) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C36_4 1.378(4) . ?
C35_4 H35_4 0.9500 . ?
C36_4 H36_4 0.9500 . ?
C41_4 C42_4 1.388(4) . ?
C41_4 C46_4 1.391(4) . ?
C41_4 C47_4 1.494(4) . ?
C47_4 O42_4 1.220(3) . ?
C47_4 O41_4 1.307(3) . ?
O41_4 H41_4 0.96(4) . ?
C42_4 C43_4 1.384(4) . ?
C42_4 H42_4 0.9500 . ?
C43_4 C44_4 1.381(5) . ?
C43_4 H43_4 0.9500 . ?
C44_4 C45_4 1.377(5) . ?
C44_4 N44_4 1.476(4) . ?
N44_4 O44_4 1.219(5) . ?
N44_4 O45_4 1.243(5) . ?
C45_4 C46_4 1.378(4) . ?
C45_4 H45_4 0.9500 . ?
C46_4 H46_4 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
C52 C51 C56 122.3(3) . . ?
C52 C51 N51 118.4(2) . . ?
C56 C51 N51 119.2(2) . . ?
O51 N51 O52 122.7(2) . . ?
O51 N51 C51 118.4(2) . . ?
O52 N51 C51 118.8(2) . . ?
C51 C52 C53 117.7(3) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 118.9(3) . . ?
C51 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C62A C61A C66A 120.4(11) . . ?
C62A C61A N61A 120.1(11) . . ?
C66A C61A N61A 119.2(10) . . ?
O61A N61A O62A 124.2(4) . . ?
O61A N61A C61A 118.8(6) . . ?
O62A N61A C61A 116.9(6) . . ?
C61A C62A C63A 119.2(13) . . ?
C61A C62A H62A 120.4 . . ?
C63A C62A H62A 120.4 . . ?
C64A C63A C62A 120.0(16) . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C65A C64A C63A 119.3(14) . . ?
C65A C64A H64A 120.3 . . ?
C63A C64A H64A 120.3 . . ?
C64A C65A C66A 121.8(13) . . ?
C64A C65A H65A 119.1 . . ?
C66A C65A H65A 119.1 . . ?
C65A C66A C61A 118.6(11) . . ?
C65A C66A H66A 120.7 . . ?
C61A C66A H66A 120.7 . . ?
C62B C61B C66B 121.9(14) . . ?
C62B C61B N61B 120.7(13) . . ?
C66B C61B N61B 117.4(14) . . ?
O61B N61B O62B 125.8(7) . . ?
O61B N61B C61B 118.8(9) . . ?
O62B N61B C61B 115.4(9) . . ?
C61B C62B C63B 119.8(16) . . ?
C61B C62B H62B 120.1 . . ?
C63B C62B H62B 120.1 . . ?
C64B C63B C62B 118.0(18) . . ?
C64B C63B H63B 121.0 . . ?
C62B C63B H63B 121.0 . . ?
C65B C64B C63B 120(2) . . ?
C65B C64B H64B 119.8 . . ?
C63B C64B H64B 119.8 . . ?
C64B C65B C66B 121.3(18) . . ?
C64B C65B H65B 119.4 . . ?
C66B C65B H65B 119.4 . . ?
C61B C66B C65B 117.7(17) . . ?
C61B C66B H66B 121.2 . . ?
C65B C66B H66B 121.2 . . ?
H1A O1W H1B 98(2) . . ?
C72A C71A C76A 120.3(11) . . ?
C72A C71A N71A 122.3(13) . . ?
C76A C71A N71A 117.4(13) . . ?
O72A N71A O71A 132.1(15) . . ?
O72A N71A C71A 114.6(13) . . ?
O71A N71A C71A 112.5(12) . . ?
C71A C72A C73A 119.4(12) . . ?
C71A C72A H72A 120.3 . . ?
C73A C72A H72A 120.3 . . ?
C74A C73A C72A 121.2(13) . . ?
C74A C73A H73A 119.4 . . ?
C72A C73A H73A 119.4 . . ?
C75A C74A C73A 118.3(15) . . ?
C75A C74A H74A 120.9 . . ?
C73A C74A H74A 120.9 . . ?
C74A C75A C76A 121.6(15) . . ?
C74A C75A H75A 119.2 . . ?
C76A C75A H75A 119.2 . . ?
C75A C76A C71A 119.1(13) . . ?
C75A C76A H76A 120.5 . . ?
C71A C76A H76A 120.5 . . ?
C72B C71B C76B 120.4(11) . . ?
C72B C71B N71B 120.7(12) . . ?
C76B C71B N71B 118.8(12) . . ?
O71B N71B O72B 131.3(14) . . ?
O71B N71B C71B 112.0(12) . . ?
O72B N71B C71B 116.3(11) . . ?
C71B C72B C73B 123.7(12) . . ?
C71B C72B H72B 118.2 . . ?
C73B C72B H72B 118.2 . . ?
C72B C73B C74B 115.3(10) . . ?
C72B C73B H73B 122.3 . . ?
C74B C73B H73B 122.3 . . ?
C75B C74B C73B 122.5(10) . . ?
C75B C74B H74B 118.8 . . ?
C73B C74B H74B 118.8 . . ?
C74B C75B C76B 121.7(10) . . ?
C74B C75B H75B 119.1 . . ?
C76B C75B H75B 119.1 . . ?
C71B C76B C75B 116.2(10) . . ?
C71B C76B H76B 121.9 . . ?
C75B C76B H76B 121.9 . . ?
C16_1 C11_1 C12_1 118.3(2) . . ?
C16_1 C11_1 C33_1 120.4(2) . . ?
C12_1 C11_1 C33_1 121.2(2) . . ?
O12_1 C12_1 C13_1 119.2(2) . . ?
O12_1 C12_1 C11_1 119.0(2) . . ?
C13_1 C12_1 C11_1 121.7(2) . . ?
C12_1 O12_1 C27_1 115.58(18) . . ?
C14_1 C13_1 C12_1 117.8(2) . . ?
C14_1 C13_1 C21_1 122.8(2) . . ?
C12_1 C13_1 C21_1 119.4(2) . . ?
C13_1 C14_1 C15_1 122.7(2) . . ?
C13_1 C14_1 H14_1 118.7 . . ?
C15_1 C14_1 H14_1 118.7 . . ?
C14_1 C15_1 C16_1 117.3(2) . . ?
C14_1 C15_1 C21_4 123.6(2) . . ?
C16_1 C15_1 C21_4 119.1(2) . . ?
O16_1 C16_1 C11_1 118.7(2) . . ?
O16_1 C16_1 C15_1 119.1(2) . . ?
C11_1 C16_1 C15_1 122.2(2) . . ?
C16_1 O16_1 C28_4 113.21(19) . . ?
C13_1 C21_1 C15_2 109.88(19) . . ?
C13_1 C21_1 C22_1 113.4(2) . . ?
C15_2 C21_1 C22_1 111.3(2) . . ?
C13_1 C21_1 H21_1 107.3 . . ?
C15_2 C21_1 H21_1 107.3 . . ?
C22_1 C21_1 H21_1 107.3 . . ?
C21_1 C22_1 C23A_1 111.2(3) . . ?
C21_1 C22_1 H22A_1 109.4 . . ?
C23A_1 C22_1 H22A_1 109.4 . . ?
C21_1 C22_1 H22B_1 109.4 . . ?
C23A_1 C22_1 H22B_1 109.4 . . ?
H22A_1 C22_1 H22B_1 108.0 . . ?
C22_1 C23A_1 C24A_1 108.0(6) . . ?
C22_1 C23A_1 H23A_1 110.1 . . ?
C24A_1 C23A_1 H23A_1 110.1 . . ?
C22_1 C23A_1 H23B_1 110.1 . . ?
C24A_1 C23A_1 H23B_1 110.1 . . ?
H23A_1 C23A_1 H23B_1 108.4 . . ?
C25A_1 C24A_1 C23A_1 114.0(6) . . ?
C25A_1 C24A_1 H24A_1 108.8 . . ?
C23A_1 C24A_1 H24A_1 108.8 . . ?
C25A_1 C24A_1 H24B_1 108.8 . . ?
C23A_1 C24A_1 H24B_1 108.8 . . ?
H24A_1 C24A_1 H24B_1 107.7 . . ?
C24A_1 C25A_1 C26A_1 111.3(6) . . ?
C24A_1 C25A_1 H25A_1 109.4 . . ?
C26A_1 C25A_1 H25A_1 109.4 . . ?
C24A_1 C25A_1 H25B_1 109.4 . . ?
C26A_1 C25A_1 H25B_1 109.4 . . ?
H25A_1 C25A_1 H25B_1 108.0 . . ?
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 . . ?
C25B_1 C24B_1 H24C_1 109.8 . . ?
C25B_1 C24B_1 H24D_1 109.8 . . ?
H24C_1 C24B_1 H24D_1 108.2 . . ?
C26B_1 C25B_1 C24B_1 112.7(4) . . ?
C26B_1 C25B_1 H25C_1 109.0 . . ?
C24B_1 C25B_1 H25C_1 109.0 . . ?
C26B_1 C25B_1 H25D_1 109.0 . . ?
C24B_1 C25B_1 H25D_1 109.0 . . ?
H25C_1 C25B_1 H25D_1 107.8 . . ?
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_1 110.1(2) . . ?
O12_1 C27_1 H27A_1 109.6 . . ?
C28_1 C27_1 H27A_1 109.6 . . ?
O12_1 C27_1 H27B_1 109.6 . . ?
C28_1 C27_1 H27B_1 109.6 . . ?
H27A_1 C27_1 H27B_1 108.1 . . ?
O16_2 C28_1 C27_1 116.0(2) . . ?
O16_2 C28_1 H28A_1 108.3 . . ?
C27_1 C28_1 H28A_1 108.3 . . ?
O16_2 C28_1 H28B_1 108.3 . . ?
C27_1 C28_1 H28B_1 108.3 . . ?
H28A_1 C28_1 H28B_1 107.4 . . ?
C36_1 N31_1 C32_1 118.4(2) . . ?
N31_1 C32_1 C33_1 123.1(3) . . ?
N31_1 C32_1 H32_1 118.4 . . ?
C33_1 C32_1 H32_1 118.4 . . ?
C34_1 C33_1 C32_1 117.3(2) . . ?
C34_1 C33_1 C11_1 121.2(2) . . ?
C32_1 C33_1 C11_1 121.4(2) . . ?
C33_1 C34_1 C35_1 119.9(3) . . ?
C33_1 C34_1 H34_1 120.1 . . ?
C35_1 C34_1 H34_1 120.1 . . ?
C36_1 C35_1 C34_1 118.6(3) . . ?
C36_1 C35_1 H35_1 120.7 . . ?
C34_1 C35_1 H35_1 120.7 . . ?
N31_1 C36_1 C35_1 122.7(3) . . ?
N31_1 C36_1 H36_1 118.7 . . ?
C35_1 C36_1 H36_1 118.7 . . ?
C46_1 C41_1 C42_1 120.0(3) . . ?
C46_1 C41_1 C47_1 120.8(3) . . ?
C42_1 C41_1 C47_1 119.2(3) . . ?
O42_1 C47_1 O41_1 125.0(3) . . ?
O42_1 C47_1 C41_1 121.2(4) . . ?
O41_1 C47_1 C41_1 113.6(3) . . ?
C47_1 O41_1 H41_1 114(2) . . ?
C41_1 C42_1 C43_1 120.1(3) . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C43_1 C42_1 H42_1 120.0 . . ?
C44_1 C43_1 C42_1 118.8(3) . . ?
C44_1 C43_1 H43_1 120.6 . . ?
C42_1 C43_1 H43_1 120.6 . . ?
C45_1 C44_1 C43_1 122.1(3) . . ?
C45_1 C44_1 N44_1 119.0(3) . . ?
C43_1 C44_1 N44_1 119.0(3) . . ?
O44_1 N44_1 O45_1 124.4(3) . . ?
O44_1 N44_1 C44_1 117.6(3) . . ?
O45_1 N44_1 C44_1 118.0(3) . . ?
C44_1 C45_1 C46_1 117.9(3) . . ?
C44_1 C45_1 H45_1 121.1 . . ?
C46_1 C45_1 H45_1 121.1 . . ?
C41_1 C46_1 C45_1 121.2(3) . . ?
C41_1 C46_1 H46_1 119.4 . . ?
C45_1 C46_1 H46_1 119.4 . . ?
C12_2 C11_2 C16_2 118.6(2) . . ?
C12_2 C11_2 C33_2 117.7(2) . . ?
C16_2 C11_2 C33_2 123.5(2) . . ?
O12_2 C12_2 C13_2 118.0(2) . . ?
O12_2 C12_2 C11_2 119.7(2) . . ?
C13_2 C12_2 C11_2 122.0(2) . . ?
C12_2 O12_2 C27_2 117.57(17) . . ?
C12_2 C13_2 C14_2 117.4(2) . . ?
C12_2 C13_2 C21_2 121.7(2) . . ?
C14_2 C13_2 C21_2 120.8(2) . . ?
C15_2 C14_2 C13_2 123.1(2) . . ?
C15_2 C14_2 H14_2 118.5 . . ?
C13_2 C14_2 H14_2 118.5 . . ?
C14_2 C15_2 C16_2 118.2(2) . . ?
C14_2 C15_2 C21_1 119.2(2) . . ?
C16_2 C15_2 C21_1 122.5(2) . . ?
O16_2 C16_2 C11_2 120.2(2) . . ?
O16_2 C16_2 C15_2 118.8(2) . . ?
C11_2 C16_2 C15_2 120.4(2) . . ?
C16_2 O16_2 C28_1 120.4(2) . . ?
C15_3 C21_2 C13_2 110.73(18) . . ?
C15_3 C21_2 C22_2 112.93(19) . . ?
C13_2 C21_2 C22_2 112.40(19) . . ?
C15_3 C21_2 H21_2 106.8 . . ?
C13_2 C21_2 H21_2 106.8 . . ?
C22_2 C21_2 H21_2 106.8 . . ?
C23_2 C22_2 C21_2 113.44(19) . . ?
C23_2 C22_2 H22A_2 108.9 . . ?
C21_2 C22_2 H22A_2 108.9 . . ?
C23_2 C22_2 H22B_2 108.9 . . ?
C21_2 C22_2 H22B_2 108.9 . . ?
H22A_2 C22_2 H22B_2 107.7 . . ?
C24_2 C23_2 C22_2 111.8(2) . . ?
C24_2 C23_2 H23A_2 109.3 . . ?
C22_2 C23_2 H23A_2 109.3 . . ?
C24_2 C23_2 H23B_2 109.3 . . ?
C22_2 C23_2 H23B_2 109.3 . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
C25_2 C24_2 C23_2 115.3(2) . . ?
C25_2 C24_2 H24A_2 108.4 . . ?
C23_2 C24_2 H24A_2 108.4 . . ?
C25_2 C24_2 H24B_2 108.4 . . ?
C23_2 C24_2 H24B_2 108.4 . . ?
H24A_2 C24_2 H24B_2 107.5 . . ?
C24_2 C25_2 C26_2 112.4(3) . . ?
C24_2 C25_2 H25A_2 109.1 . . ?
C26_2 C25_2 H25A_2 109.1 . . ?
C24_2 C25_2 H25B_2 109.1 . . ?
C26_2 C25_2 H25B_2 109.1 . . ?
H25A_2 C25_2 H25B_2 107.9 . . ?
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_2 113.92(19) . . ?
O12_2 C27_2 H27A_2 108.8 . . ?
C28_2 C27_2 H27A_2 108.8 . . ?
O12_2 C27_2 H27B_2 108.8 . . ?
C28_2 C27_2 H27B_2 108.8 . . ?
H27A_2 C27_2 H27B_2 107.7 . . ?
O16_3 C28_2 C27_2 110.21(19) . . ?
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_2 108.1 . . ?
C36_2 N31_2 C32_2 118.2(2) . . ?
N31_2 C32_2 C33_2 123.5(2) . . ?
N31_2 C32_2 H32_2 118.3 . . ?
C33_2 C32_2 H32_2 118.3 . . ?
C32_2 C33_2 C34_2 117.0(2) . . ?
C32_2 C33_2 C11_2 122.7(2) . . ?
C34_2 C33_2 C11_2 119.9(2) . . ?
C35_2 C34_2 C33_2 120.0(3) . . ?
C35_2 C34_2 H34_2 120.0 . . ?
C33_2 C34_2 H34_2 120.0 . . ?
C36_2 C35_2 C34_2 119.0(3) . . ?
C36_2 C35_2 H35_2 120.5 . . ?
C34_2 C35_2 H35_2 120.5 . . ?
N31_2 C36_2 C35_2 122.3(3) . . ?
N31_2 C36_2 H36_2 118.8 . . ?
C35_2 C36_2 H36_2 118.8 . . ?
C42_2 C41_2 C46_2 120.4(2) . . ?
C42_2 C41_2 C47_2 118.6(2) . . ?
C46_2 C41_2 C47_2 121.0(2) . . ?
O42_2 C47_2 O41_2 124.9(3) . . ?
O42_2 C47_2 C41_2 121.7(2) . . ?
O41_2 C47_2 C41_2 113.3(2) . . ?
C47_2 O41_2 H41_2 111(2) . . ?
C43_2 C42_2 C41_2 120.1(2) . . ?
C43_2 C42_2 H42_2 119.9 . . ?
C41_2 C42_2 H42_2 119.9 . . ?
C42_2 C43_2 C44_2 118.1(2) . . ?
C42_2 C43_2 H43_2 120.9 . . ?
C44_2 C43_2 H43_2 120.9 . . ?
C45_2 C44_2 C43_2 122.8(2) . . ?
C45_2 C44_2 N44_2 118.3(2) . . ?
C43_2 C44_2 N44_2 118.9(2) . . ?
O45_2 N44_2 O44_2 123.2(2) . . ?
O45_2 N44_2 C44_2 118.2(2) . . ?
O44_2 N44_2 C44_2 118.6(2) . . ?
C44_2 C45_2 C46_2 118.2(2) . . ?
C44_2 C45_2 H45_2 120.9 . . ?
C46_2 C45_2 H45_2 120.9 . . ?
C45_2 C46_2 C41_2 120.4(2) . . ?
C45_2 C46_2 H46_2 119.8 . . ?
C41_2 C46_2 H46_2 119.8 . . ?
C12_3 C11_3 C16_3 118.5(2) . . ?
C12_3 C11_3 C33_3 122.1(2) . . ?
C16_3 C11_3 C33_3 119.1(2) . . ?
O12_3 C12_3 C11_3 119.4(2) . . ?
O12_3 C12_3 C13_3 119.2(2) . . ?
C11_3 C12_3 C13_3 121.3(2) . . ?
C12_3 O12_3 C27_3 113.59(18) . . ?
C14_3 C13_3 C12_3 118.3(2) . . ?
C14_3 C13_3 C21_3 122.2(2) . . ?
C12_3 C13_3 C21_3 119.4(2) . . ?
C13_3 C14_3 C15_3 122.4(2) . . ?
C13_3 C14_3 H14_3 118.8 . . ?
C15_3 C14_3 H14_3 118.8 . . ?
C14_3 C15_3 C16_3 117.5(2) . . ?
C14_3 C15_3 C21_2 122.4(2) . . ?
C16_3 C15_3 C21_2 120.1(2) . . ?
O16_3 C16_3 C15_3 119.4(2) . . ?
O16_3 C16_3 C11_3 118.6(2) . . ?
C15_3 C16_3 C11_3 121.8(2) . . ?
C16_3 O16_3 C28_2 114.18(17) . . ?
C13_3 C21_3 C15_4 110.29(19) . . ?
C13_3 C21_3 C22_3 113.16(19) . . ?
C15_4 C21_3 C22_3 111.53(19) . . ?
C13_3 C21_3 H21_3 107.2 . . ?
C15_4 C21_3 H21_3 107.2 . . ?
C22_3 C21_3 H21_3 107.2 . . ?
C23A_3 C22_3 C21_3 112.8(2) . . ?
C23A_3 C22_3 H22A_3 109.0 . . ?
C21_3 C22_3 H22A_3 109.0 . . ?
C23A_3 C22_3 H22B_3 109.0 . . ?
C21_3 C22_3 H22B_3 109.0 . . ?
H22A_3 C22_3 H22B_3 107.8 . . ?
C22_3 C23A_3 C24A_3 114.1(3) . . ?
C22_3 C23A_3 H23A_3 108.7 . . ?
C24A_3 C23A_3 H23A_3 108.7 . . ?
C22_3 C23A_3 H23B_3 108.7 . . ?
C24A_3 C23A_3 H23B_3 108.7 . . ?
H23A_3 C23A_3 H23B_3 107.6 . . ?
C25A_3 C24A_3 C23A_3 117.5(3) . . ?
C25A_3 C24A_3 H24A_3 107.9 . . ?
C23A_3 C24A_3 H24A_3 107.9 . . ?
C25A_3 C24A_3 H24B_3 107.9 . . ?
C23A_3 C24A_3 H24B_3 107.9 . . ?
H24A_3 C24A_3 H24B_3 107.2 . . ?
C24A_3 C25A_3 C26A_3 110.6(5) . . ?
C24A_3 C25A_3 H25A_3 109.5 . . ?
C26A_3 C25A_3 H25A_3 109.5 . . ?
C24A_3 C25A_3 H25B_3 109.5 . . ?
C26A_3 C25A_3 H25B_3 109.5 . . ?
H25A_3 C25A_3 H25B_3 108.1 . . ?
C25A_3 C26A_3 H26A_3 109.5 . . ?
C25A_3 C26A_3 H26B_3 109.5 . . ?
H26A_3 C26A_3 H26B_3 109.5 . . ?
C25A_3 C26A_3 H26C_3 109.5 . . ?
H26A_3 C26A_3 H26C_3 109.5 . . ?
H26B_3 C26A_3 H26C_3 109.5 . . ?
C25B_3 C24B_3 H24C_3 109.5 . . ?
C25B_3 C24B_3 H24D_3 109.5 . . ?
H24C_3 C24B_3 H24D_3 108.1 . . ?
C24B_3 C25B_3 C26B_3 110.4(6) . . ?
C24B_3 C25B_3 H25C_3 109.6 . . ?
C26B_3 C25B_3 H25C_3 109.6 . . ?
C24B_3 C25B_3 H25D_3 109.6 . . ?
C26B_3 C25B_3 H25D_3 109.6 . . ?
H25C_3 C25B_3 H25D_3 108.1 . . ?
C25B_3 C26B_3 H26D_3 109.5 . . ?
C25B_3 C26B_3 H26E_3 109.5 . . ?
H26D_3 C26B_3 H26E_3 109.5 . . ?
C25B_3 C26B_3 H26F_3 109.5 . . ?
H26D_3 C26B_3 H26F_3 109.5 . . ?
H26E_3 C26B_3 H26F_3 109.5 . . ?
O12_3 C27_3 C28_3 111.4(2) . . ?
O12_3 C27_3 H27A_3 109.4 . . ?
C28_3 C27_3 H27A_3 109.4 . . ?
O12_3 C27_3 H27B_3 109.4 . . ?
C28_3 C27_3 H27B_3 109.4 . . ?
H27A_3 C27_3 H27B_3 108.0 . . ?
O16_4 C28_3 C27_3 114.8(2) . . ?
O16_4 C28_3 H28A_3 108.6 . . ?
C27_3 C28_3 H28A_3 108.6 . . ?
O16_4 C28_3 H28B_3 108.6 . . ?
C27_3 C28_3 H28B_3 108.6 . . ?
H28A_3 C28_3 H28B_3 107.5 . . ?
C32_3 N31_3 C36_3 119.3(2) . . ?
C32_3 N31_3 H41_3 119.1(15) . . ?
C36_3 N31_3 H41_3 121.7(15) . . ?
N31_3 C32_3 C33_3 122.4(2) . . ?
N31_3 C32_3 H32_3 118.8 . . ?
C33_3 C32_3 H32_3 118.8 . . ?
C34_3 C33_3 C32_3 117.8(2) . . ?
C34_3 C33_3 C11_3 119.7(2) . . ?
C32_3 C33_3 C11_3 122.5(2) . . ?
C33_3 C34_3 C35_3 119.7(2) . . ?
C33_3 C34_3 H34_3 120.1 . . ?
C35_3 C34_3 H34_3 120.1 . . ?
C36_3 C35_3 C34_3 118.7(2) . . ?
C36_3 C35_3 H35_3 120.6 . . ?
C34_3 C35_3 H35_3 120.6 . . ?
N31_3 C36_3 C35_3 122.1(2) . . ?
N31_3 C36_3 H36_3 119.0 . . ?
C35_3 C36_3 H36_3 119.0 . . ?
C42_3 C41_3 C46_3 119.3(2) . . ?
C42_3 C41_3 C47_3 120.0(2) . . ?
C46_3 C41_3 C47_3 120.7(2) . . ?
O42_3 C47_3 O41_3 125.2(3) . . ?
O42_3 C47_3 C41_3 121.4(3) . . ?
O41_3 C47_3 C41_3 113.4(2) . . ?
C47_3 O41_3 H41_3 112.1(16) . . ?
C41_3 C42_3 C43_3 120.6(3) . . ?
C41_3 C42_3 H42_3 119.7 . . ?
C43_3 C42_3 H42_3 119.7 . . ?
C44_3 C43_3 C42_3 118.5(3) . . ?
C44_3 C43_3 H43_3 120.8 . . ?
C42_3 C43_3 H43_3 120.8 . . ?
C43_3 C44_3 C45_3 122.6(3) . . ?
C43_3 C44_3 N44_3 119.0(2) . . ?
C45_3 C44_3 N44_3 118.4(2) . . ?
O45_3 N44_3 O44_3 123.3(2) . . ?
O45_3 N44_3 C44_3 118.4(2) . . ?
O44_3 N44_3 C44_3 118.3(2) . . ?
C44_3 C45_3 C46_3 118.0(3) . . ?
C44_3 C45_3 H45_3 121.0 . . ?
C46_3 C45_3 H45_3 121.0 . . ?
C45_3 C46_3 C41_3 121.0(3) . . ?
C45_3 C46_3 H46_3 119.5 . . ?
C41_3 C46_3 H46_3 119.5 . . ?
C12_4 C11_4 C16_4 118.2(2) . . ?
C12_4 C11_4 C33_4 122.0(2) . . ?
C16_4 C11_4 C33_4 118.9(2) . . ?
O12_4 C12_4 C13_4 118.6(2) . . ?
O12_4 C12_4 C11_4 119.8(2) . . ?
C13_4 C12_4 C11_4 121.0(2) . . ?
C12_4 O12_4 C27_4 119.8(2) . . ?
C14_4 C13_4 C12_4 118.1(2) . . ?
C14_4 C13_4 C21_4 119.6(2) . . ?
C12_4 C13_4 C21_4 121.9(2) . . ?
C15_4 C14_4 C13_4 122.8(2) . . ?
C15_4 C14_4 H14_4 118.6 . . ?
C13_4 C14_4 H14_4 118.6 . . ?
C14_4 C15_4 C16_4 118.1(2) . . ?
C14_4 C15_4 C21_3 120.6(2) . . ?
C16_4 C15_4 C21_3 121.2(2) . . ?
O16_4 C16_4 C15_4 118.6(2) . . ?
O16_4 C16_4 C11_4 119.7(2) . . ?
C15_4 C16_4 C11_4 121.5(2) . . ?
C16_4 O16_4 C28_3 116.25(19) . . ?
C15_1 C21_4 C13_4 112.50(18) . . ?
C15_1 C21_4 C22_4 113.3(2) . . ?
C13_4 C21_4 C22_4 110.68(19) . . ?
C15_1 C21_4 H21_4 106.6 . . ?
C13_4 C21_4 H21_4 106.6 . . ?
C22_4 C21_4 H21_4 106.6 . . ?
C23A_4 C22_4 C21_4 114.1(2) . . ?
C23A_4 C22_4 H22A_4 108.7 . . ?
C21_4 C22_4 H22A_4 108.7 . . ?
C23A_4 C22_4 H22B_4 108.7 . . ?
C21_4 C22_4 H22B_4 108.7 . . ?
H22A_4 C22_4 H22B_4 107.6 . . ?
C22_4 C23A_4 C24A_4 108.1(3) . . ?
C22_4 C23A_4 H23A_4 110.1 . . ?
C24A_4 C23A_4 H23A_4 110.1 . . ?
C22_4 C23A_4 H23B_4 110.1 . . ?
C24A_4 C23A_4 H23B_4 110.1 . . ?
H23A_4 C23A_4 H23B_4 108.4 . . ?
C25A_4 C24A_4 C23A_4 113.2(3) . . ?
C25A_4 C24A_4 H24A_4 108.9 . . ?
C23A_4 C24A_4 H24A_4 108.9 . . ?
C25A_4 C24A_4 H24B_4 108.9 . . ?
C23A_4 C24A_4 H24B_4 108.9 . . ?
H24A_4 C24A_4 H24B_4 107.7 . . ?
C26A_4 C25A_4 C24A_4 113.3(3) . . ?
C26A_4 C25A_4 H25A_4 108.9 . . ?
C24A_4 C25A_4 H25A_4 108.9 . . ?
C26A_4 C25A_4 H25B_4 108.9 . . ?
C24A_4 C25A_4 H25B_4 108.9 . . ?
H25A_4 C25A_4 H25B_4 107.7 . . ?
C25A_4 C26A_4 H26A_4 109.5 . . ?
C25A_4 C26A_4 H26B_4 109.5 . . ?
H26A_4 C26A_4 H26B_4 109.5 . . ?
C25A_4 C26A_4 H26C_4 109.5 . . ?
H26A_4 C26A_4 H26C_4 109.5 . . ?
H26B_4 C26A_4 H26C_4 109.5 . . ?
C25B_4 C24B_4 H24C_4 111.3 . . ?
C25B_4 C24B_4 H24D_4 111.3 . . ?
H24C_4 C24B_4 H24D_4 109.2 . . ?
C26B_4 C25B_4 C24B_4 109.4(5) . . ?
C26B_4 C25B_4 H25C_4 109.8 . . ?
C24B_4 C25B_4 H25C_4 109.8 . . ?
C26B_4 C25B_4 H25D_4 109.8 . . ?
C24B_4 C25B_4 H25D_4 109.8 . . ?
H25C_4 C25B_4 H25D_4 108.2 . . ?
C25B_4 C26B_4 H26D_4 109.5 . . ?
C25B_4 C26B_4 H26E_4 109.5 . . ?
H26D_4 C26B_4 H26E_4 109.5 . . ?
C25B_4 C26B_4 H26F_4 109.5 . . ?
H26D_4 C26B_4 H26F_4 109.5 . . ?
H26E_4 C26B_4 H26F_4 109.5 . . ?
O12_4 C27_4 C28_4 116.8(2) . . ?
O12_4 C27_4 H27A_4 108.1 . . ?
C28_4 C27_4 H27A_4 108.1 . . ?
O12_4 C27_4 H27B_4 108.1 . . ?
C28_4 C27_4 H27B_4 108.1 . . ?
H27A_4 C27_4 H27B_4 107.3 . . ?
O16_1 C28_4 C27_4 111.5(2) . . ?
O16_1 C28_4 H28A_4 109.3 . . ?
C27_4 C28_4 H28A_4 109.3 . . ?
O16_1 C28_4 H28B_4 109.3 . . ?
C27_4 C28_4 H28B_4 109.3 . . ?
H28A_4 C28_4 H28B_4 108.0 . . ?
C36_4 N31_4 C32_4 118.7(2) . . ?
N31_4 C32_4 C33_4 123.5(2) . . ?
N31_4 C32_4 H32_4 118.3 . . ?
C33_4 C32_4 H32_4 118.3 . . ?
C32_4 C33_4 C34_4 116.5(2) . . ?
C32_4 C33_4 C11_4 124.4(2) . . ?
C34_4 C33_4 C11_4 119.1(2) . . ?
C35_4 C34_4 C33_4 120.6(3) . . ?
C35_4 C34_4 H34_4 119.7 . . ?
C33_4 C34_4 H34_4 119.7 . . ?
C36_4 C35_4 C34_4 118.5(3) . . ?
C36_4 C35_4 H35_4 120.8 . . ?
C34_4 C35_4 H35_4 120.8 . . ?
N31_4 C36_4 C35_4 122.2(2) . . ?
N31_4 C36_4 H36_4 118.9 . . ?
C35_4 C36_4 H36_4 118.9 . . ?
C42_4 C41_4 C46_4 119.9(3) . . ?
C42_4 C41_4 C47_4 118.9(3) . . ?
C46_4 C41_4 C47_4 121.1(3) . . ?
O42_4 C47_4 O41_4 123.8(3) . . ?
O42_4 C47_4 C41_4 122.1(3) . . ?
O41_4 C47_4 C41_4 114.1(2) . . ?
C47_4 O41_4 H41_4 112(2) . . ?
C43_4 C42_4 C41_4 120.1(3) . . ?
C43_4 C42_4 H42_4 119.9 . . ?
C41_4 C42_4 H42_4 119.9 . . ?
C44_4 C43_4 C42_4 118.3(3) . . ?
C44_4 C43_4 H43_4 120.9 . . ?
C42_4 C43_4 H43_4 120.9 . . ?
C45_4 C44_4 C43_4 123.0(3) . . ?
C45_4 C44_4 N44_4 118.1(3) . . ?
C43_4 C44_4 N44_4 118.8(3) . . ?
O44_4 N44_4 O45_4 124.0(3) . . ?
O44_4 N44_4 C44_4 118.4(4) . . ?
O45_4 N44_4 C44_4 117.4(4) . . ?
C44_4 C45_4 C46_4 118.0(3) . . ?
C44_4 C45_4 H45_4 121.0 . . ?
C46_4 C45_4 H45_4 121.0 . . ?
C45_4 C46_4 C41_4 120.7(3) . . ?
C45_4 C46_4 H46_4 119.7 . . ?
C41_4 C46_4 H46_4 119.7 . . ?

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
C52 C51 N51 O51 175.8(3) . . . . ?
C56 C51 N51 O51 -2.5(4) . . . . ?
C52 C51 N51 O52 -4.2(4) . . . . ?
C56 C51 N51 O52 177.5(3) . . . . ?
C56 C51 C52 C53 0.9(5) . . . . ?
N51 C51 C52 C53 -177.4(3) . . . . ?
C51 C52 C53 C54 -1.5(6) . . . . ?
C52 C53 C54 C55 0.7(6) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C52 C51 C56 C55 0.6(5) . . . . ?
N51 C51 C56 C55 178.8(3) . . . . ?
C54 C55 C56 C51 -1.4(5) . . . . ?
C62A C61A N61A O61A -164.9(12) . . . . ?
C66A C61A N61A O61A 8.9(13) . . . . ?
C62A C61A N61A O62A 18.1(14) . . . . ?
C66A C61A N61A O62A -168.1(10) . . . . ?
C66A C61A C62A C63A -1(3) . . . . ?
N61A C61A C62A C63A 172(3) . . . . ?
C61A C62A C63A C64A 9(5) . . . . ?
C62A C63A C64A C65A -9(5) . . . . ?
C63A C64A C65A C66A 2(4) . . . . ?
C64A C65A C66A C61A 5(2) . . . . ?
C62A C61A C66A C65A -5(2) . . . . ?
N61A C61A C66A C65A -178.9(11) . . . . ?
C62B C61B N61B O61B 178.7(17) . . . . ?
C66B C61B N61B O61B -2(3) . . . . ?
C62B C61B N61B O62B -3(3) . . . . ?
C66B C61B N61B O62B 176.5(17) . . . . ?
C66B C61B C62B C63B 3(4) . . . . ?
N61B C61B C62B C63B -177(2) . . . . ?
C61B C62B C63B C64B 2(5) . . . . ?
C62B C63B C64B C65B -10(7) . . . . ?
C63B C64B C65B C66B 11(8) . . . . ?
C62B C61B C66B C65B -2(4) . . . . ?
N61B C61B C66B C65B 178(2) . . . . ?
C64B C65B C66B C61B -5(5) . . . . ?
C72A C71A N71A O72A -6(3) . . . . ?
C76A C71A N71A O72A 176.0(17) . . . . ?
C72A C71A N71A O71A -176.2(17) . . . . ?
C76A C71A N71A O71A 5(2) . . . . ?
C76A C71A C72A C73A 4(3) . . . . ?
N71A C71A C72A C73A -174.3(16) . . . . ?
C71A C72A C73A C74A -4(2) . . . . ?
C72A C73A C74A C75A 1(3) . . . . ?
C73A C74A C75A C76A 2(3) . . . . ?
C74A C75A C76A C71A -2(3) . . . . ?
C72A C71A C76A C75A -1(3) . . . . ?
N71A C71A C76A C75A 177.4(13) . . . . ?
C72B C71B N71B O71B -173.9(14) . . . . ?
C76B C71B N71B O71B 1(2) . . . . ?
C72B C71B N71B O72B 12(2) . . . . ?
C76B C71B N71B O72B -172.4(13) . . . . ?
C76B C71B C72B C73B 3(2) . . . . ?
N71B C71B C72B C73B 178.2(13) . . . . ?
C71B C72B C73B C74B -1.1(19) . . . . ?
C72B C73B C74B C75B 1.4(18) . . . . ?
C73B C74B C75B C76B -3.6(18) . . . . ?
C72B C71B C76B C75B -5(2) . . . . ?
N71B C71B C76B C75B 179.8(10) . . . . ?
C74B C75B C76B C71B 5(2) . . . . ?
C16_1 C11_1 C12_1 O12_1 175.4(2) . . . . ?
C33_1 C11_1 C12_1 O12_1 -2.0(3) . . . . ?
C16_1 C11_1 C12_1 C13_1 -0.6(3) . . . . ?
C33_1 C11_1 C12_1 C13_1 -178.1(2) . . . . ?
C13_1 C12_1 O12_1 C27_1 -93.2(3) . . . . ?
C11_1 C12_1 O12_1 C27_1 90.6(2) . . . . ?
O12_1 C12_1 C13_1 C14_1 -175.37(19) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.7(3) . . . . ?
O12_1 C12_1 C13_1 C21_1 4.0(3) . . . . ?
C11_1 C12_1 C13_1 C21_1 -179.9(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.6(3) . . . . ?
C21_1 C13_1 C14_1 C15_1 -179.9(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 0.3(3) . . . . ?
C13_1 C14_1 C15_1 C21_4 178.7(2) . . . . ?
C12_1 C11_1 C16_1 O16_1 -176.9(2) . . . . ?
C33_1 C11_1 C16_1 O16_1 0.6(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 0.4(3) . . . . ?
C33_1 C11_1 C16_1 C15_1 177.9(2) . . . . ?
C14_1 C15_1 C16_1 O16_1 177.1(2) . . . . ?
C21_4 C15_1 C16_1 O16_1 -1.3(3) . . . . ?
C14_1 C15_1 C16_1 C11_1 -0.3(3) . . . . ?
C21_4 C15_1 C16_1 C11_1 -178.7(2) . . . . ?
C11_1 C16_1 O16_1 C28_4 -97.2(2) . . . . ?
C15_1 C16_1 O16_1 C28_4 85.4(3) . . . . ?
C14_1 C13_1 C21_1 C15_2 -92.9(3) . . . . ?
C12_1 C13_1 C21_1 C15_2 87.7(3) . . . . ?
C14_1 C13_1 C21_1 C22_1 32.4(3) . . . . ?
C12_1 C13_1 C21_1 C22_1 -147.0(2) . . . . ?
C13_1 C21_1 C22_1 C23A_1 171.3(2) . . . . ?
C15_2 C21_1 C22_1 C23A_1 -64.1(3) . . . . ?
C21_1 C22_1 C23A_1 C24A_1 165.2(7) . . . . ?
C22_1 C23A_1 C24A_1 C25A_1 128.8(9) . . . . ?
C23A_1 C24A_1 C25A_1 C26A_1 -82.2(19) . . . . ?
C12_1 O12_1 C27_1 C28_1 133.0(2) . . . . ?
O12_1 C27_1 C28_1 O16_2 -68.1(3) . . . . ?
C36_1 N31_1 C32_1 C33_1 -0.2(4) . . . . ?
N31_1 C32_1 C33_1 C34_1 0.1(4) . . . . ?
N31_1 C32_1 C33_1 C11_1 -178.5(2) . . . . ?
C16_1 C11_1 C33_1 C34_1 -97.6(3) . . . . ?
C12_1 C11_1 C33_1 C34_1 79.9(3) . . . . ?
C16_1 C11_1 C33_1 C32_1 81.0(3) . . . . ?
C12_1 C11_1 C33_1 C32_1 -101.5(3) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.3(4) . . . . ?
C11_1 C33_1 C34_1 C35_1 178.9(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.6(4) . . . . ?
C32_1 N31_1 C36_1 C35_1 -0.2(4) . . . . ?
C34_1 C35_1 C36_1 N31_1 0.6(5) . . . . ?
C46_1 C41_1 C47_1 O42_1 -159.1(4) . . . . ?
C42_1 C41_1 C47_1 O42_1 22.0(6) . . . . ?
C46_1 C41_1 C47_1 O41_1 16.4(5) . . . . ?
C42_1 C41_1 C47_1 O41_1 -162.5(3) . . . . ?
C46_1 C41_1 C42_1 C43_1 -1.3(6) . . . . ?
C47_1 C41_1 C42_1 C43_1 177.6(4) . . . . ?
C41_1 C42_1 C43_1 C44_1 1.0(6) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.0(5) . . . . ?
C42_1 C43_1 C44_1 N44_1 179.4(3) . . . . ?
C45_1 C44_1 N44_1 O44_1 172.5(3) . . . . ?
C43_1 C44_1 N44_1 O44_1 -7.0(4) . . . . ?
C45_1 C44_1 N44_1 O45_1 -8.4(4) . . . . ?
C43_1 C44_1 N44_1 O45_1 172.2(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 -0.5(5) . . . . ?
N44_1 C44_1 C45_1 C46_1 -179.9(3) . . . . ?
C42_1 C41_1 C46_1 C45_1 0.8(5) . . . . ?
C47_1 C41_1 C46_1 C45_1 -178.1(3) . . . . ?
C44_1 C45_1 C46_1 C41_1 0.1(4) . . . . ?
C16_2 C11_2 C12_2 O12_2 170.2(2) . . . . ?
C33_2 C11_2 C12_2 O12_2 -5.9(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -3.4(3) . . . . ?
C33_2 C11_2 C12_2 C13_2 -179.6(2) . . . . ?
C13_2 C12_2 O12_2 C27_2 -103.5(2) . . . . ?
C11_2 C12_2 O12_2 C27_2 82.6(3) . . . . ?
O12_2 C12_2 C13_2 C14_2 -174.9(2) . . . . ?
C11_2 C12_2 C13_2 C14_2 -1.2(3) . . . . ?
O12_2 C12_2 C13_2 C21_2 1.8(3) . . . . ?
C11_2 C12_2 C13_2 C21_2 175.6(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 5.2(3) . . . . ?
C21_2 C13_2 C14_2 C15_2 -171.6(2) . . . . ?
C13_2 C14_2 C15_2 C16_2 -4.3(4) . . . . ?
C13_2 C14_2 C15_2 C21_1 172.3(2) . . . . ?
C13_1 C21_1 C15_2 C14_2 78.5(3) . . . . ?
C22_1 C21_1 C15_2 C14_2 -48.0(3) . . . . ?
C13_1 C21_1 C15_2 C16_2 -105.0(3) . . . . ?
C22_1 C21_1 C15_2 C16_2 128.5(3) . . . . ?
C12_2 C11_2 C16_2 O16_2 -166.3(2) . . . . ?
C33_2 C11_2 C16_2 O16_2 9.6(4) . . . . ?
C12_2 C11_2 C16_2 C15_2 4.4(3) . . . . ?
C33_2 C11_2 C16_2 C15_2 -179.8(2) . . . . ?
C14_2 C15_2 C16_2 O16_2 170.1(2) . . . . ?
C21_1 C15_2 C16_2 O16_2 -6.4(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.6(3) . . . . ?
C21_1 C15_2 C16_2 C11_2 -177.2(2) . . . . ?
C11_2 C16_2 O16_2 C28_1 -89.7(3) . . . . ?
C15_2 C16_2 O16_2 C28_1 99.5(3) . . . . ?
C27_1 C28_1 O16_2 C16_2 -43.4(3) . . . . ?
C12_2 C13_2 C21_2 C15_3 105.3(2) . . . . ?
C14_2 C13_2 C21_2 C15_3 -78.0(3) . . . . ?
C12_2 C13_2 C21_2 C22_2 -127.4(2) . . . . ?
C14_2 C13_2 C21_2 C22_2 49.3(3) . . . . ?
C15_3 C21_2 C22_2 C23_2 -174.40(19) . . . . ?
C13_2 C21_2 C22_2 C23_2 59.4(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 177.7(2) . . . . ?
C22_2 C23_2 C24_2 C25_2 172.7(2) . . . . ?
C23_2 C24_2 C25_2 C26_2 -176.5(2) . . . . ?
C12_2 O12_2 C27_2 C28_2 54.9(3) . . . . ?
O12_2 C27_2 C28_2 O16_3 62.2(3) . . . . ?
C36_2 N31_2 C32_2 C33_2 -0.7(4) . . . . ?
N31_2 C32_2 C33_2 C34_2 1.4(4) . . . . ?
N31_2 C32_2 C33_2 C11_2 174.0(2) . . . . ?
C12_2 C11_2 C33_2 C32_2 -112.3(3) . . . . ?
C16_2 C11_2 C33_2 C32_2 71.8(3) . . . . ?
C12_2 C11_2 C33_2 C34_2 60.1(3) . . . . ?
C16_2 C11_2 C33_2 C34_2 -115.8(3) . . . . ?
C32_2 C33_2 C34_2 C35_2 -1.1(4) . . . . ?
C11_2 C33_2 C34_2 C35_2 -174.0(3) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.2(5) . . . . ?
C32_2 N31_2 C36_2 C35_2 -0.4(4) . . . . ?
C34_2 C35_2 C36_2 N31_2 0.6(5) . . . . ?
C42_2 C41_2 C47_2 O42_2 10.4(4) . . . . ?
C46_2 C41_2 C47_2 O42_2 -169.8(2) . . . . ?
C42_2 C41_2 C47_2 O41_2 -168.9(2) . . . . ?
C46_2 C41_2 C47_2 O41_2 10.9(3) . . . . ?
C46_2 C41_2 C42_2 C43_2 -0.8(4) . . . . ?
C47_2 C41_2 C42_2 C43_2 179.0(2) . . . . ?
C41_2 C42_2 C43_2 C44_2 0.0(4) . . . . ?
C42_2 C43_2 C44_2 C45_2 0.8(4) . . . . ?
C42_2 C43_2 C44_2 N44_2 -178.4(2) . . . . ?
C45_2 C44_2 N44_2 O45_2 5.7(4) . . . . ?
C43_2 C44_2 N44_2 O45_2 -175.1(2) . . . . ?
C45_2 C44_2 N44_2 O44_2 -174.2(2) . . . . ?
C43_2 C44_2 N44_2 O44_2 5.0(4) . . . . ?
C43_2 C44_2 C45_2 C46_2 -0.7(4) . . . . ?
N44_2 C44_2 C45_2 C46_2 178.5(2) . . . . ?
C44_2 C45_2 C46_2 C41_2 -0.1(4) . . . . ?
C42_2 C41_2 C46_2 C45_2 0.8(4) . . . . ?
C47_2 C41_2 C46_2 C45_2 -179.0(2) . . . . ?
C16_3 C11_3 C12_3 O12_3 178.60(19) . . . . ?
C33_3 C11_3 C12_3 O12_3 4.5(3) . . . . ?
C16_3 C11_3 C12_3 C13_3 2.1(3) . . . . ?
C33_3 C11_3 C12_3 C13_3 -171.9(2) . . . . ?
C11_3 C12_3 O12_3 C27_3 94.8(2) . . . . ?
C13_3 C12_3 O12_3 C27_3 -88.7(3) . . . . ?
O12_3 C12_3 C13_3 C14_3 -176.63(19) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.2(3) . . . . ?
O12_3 C12_3 C13_3 C21_3 0.2(3) . . . . ?
C11_3 C12_3 C13_3 C21_3 176.7(2) . . . . ?
C12_3 C13_3 C14_3 C15_3 -0.6(3) . . . . ?
C21_3 C13_3 C14_3 C15_3 -177.4(2) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.6(3) . . . . ?
C13_3 C14_3 C15_3 C21_2 178.0(2) . . . . ?
C13_2 C21_2 C15_3 C14_3 92.3(2) . . . . ?
C22_2 C21_2 C15_3 C14_3 -34.7(3) . . . . ?
C13_2 C21_2 C15_3 C16_3 -89.2(2) . . . . ?
C22_2 C21_2 C15_3 C16_3 143.8(2) . . . . ?
C14_3 C15_3 C16_3 O16_3 179.29(19) . . . . ?
C21_2 C15_3 C16_3 O16_3 0.7(3) . . . . ?
C14_3 C15_3 C16_3 C11_3 2.7(3) . . . . ?
C21_2 C15_3 C16_3 C11_3 -175.9(2) . . . . ?
C12_3 C11_3 C16_3 O16_3 179.90(19) . . . . ?
C33_3 C11_3 C16_3 O16_3 -5.9(3) . . . . ?
C12_3 C11_3 C16_3 C15_3 -3.5(3) . . . . ?
C33_3 C11_3 C16_3 C15_3 170.8(2) . . . . ?
C15_3 C16_3 O16_3 C28_2 89.6(2) . . . . ?
C11_3 C16_3 O16_3 C28_2 -93.7(2) . . . . ?
C27_2 C28_2 O16_3 C16_3 -134.9(2) . . . . ?
C14_3 C13_3 C21_3 C15_4 -94.0(3) . . . . ?
C12_3 C13_3 C21_3 C15_4 89.3(3) . . . . ?
C14_3 C13_3 C21_3 C22_3 31.7(3) . . . . ?
C12_3 C13_3 C21_3 C22_3 -145.0(2) . . . . ?
C13_3 C21_3 C22_3 C23A_3 168.2(2) . . . . ?
C15_4 C21_3 C22_3 C23A_3 -66.8(3) . . . . ?
C21_3 C22_3 C23A_3 C24A_3 169.1(3) . . . . ?
C22_3 C23A_3 C24A_3 C25A_3 57.9(6) . . . . ?
C23A_3 C24A_3 C25A_3 C26A_3 -173.1(7) . . . . ?
C12_3 O12_3 C27_3 C28_3 135.1(2) . . . . ?
O12_3 C27_3 C28_3 O16_4 -63.1(3) . . . . ?
C36_3 N31_3 C32_3 C33_3 -0.1(4) . . . . ?
N31_3 C32_3 C33_3 C34_3 1.5(4) . . . . ?
N31_3 C32_3 C33_3 C11_3 -175.1(2) . . . . ?
C12_3 C11_3 C33_3 C34_3 80.9(3) . . . . ?
C16_3 C11_3 C33_3 C34_3 -93.1(3) . . . . ?
C12_3 C11_3 C33_3 C32_3 -102.6(3) . . . . ?
C16_3 C11_3 C33_3 C32_3 83.4(3) . . . . ?
C32_3 C33_3 C34_3 C35_3 -1.7(4) . . . . ?
C11_3 C33_3 C34_3 C35_3 175.0(2) . . . . ?
C33_3 C34_3 C35_3 C36_3 0.6(4) . . . . ?
C32_3 N31_3 C36_3 C35_3 -1.2(4) . . . . ?
C34_3 C35_3 C36_3 N31_3 0.9(4) . . . . ?
C42_3 C41_3 C47_3 O42_3 6.7(4) . . . . ?
C46_3 C41_3 C47_3 O42_3 -174.0(3) . . . . ?
C42_3 C41_3 C47_3 O41_3 -172.6(3) . . . . ?
C46_3 C41_3 C47_3 O41_3 6.7(4) . . . . ?
C46_3 C41_3 C42_3 C43_3 -1.0(4) . . . . ?
C47_3 C41_3 C42_3 C43_3 178.2(3) . . . . ?
C41_3 C42_3 C43_3 C44_3 0.1(4) . . . . ?
C42_3 C43_3 C44_3 C45_3 0.9(4) . . . . ?
C42_3 C43_3 C44_3 N44_3 -179.4(2) . . . . ?
C43_3 C44_3 N44_3 O45_3 -179.3(3) . . . . ?
C45_3 C44_3 N44_3 O45_3 0.4(4) . . . . ?
C43_3 C44_3 N44_3 O44_3 0.6(4) . . . . ?
C45_3 C44_3 N44_3 O44_3 -179.7(3) . . . . ?
C43_3 C44_3 C45_3 C46_3 -1.0(4) . . . . ?
N44_3 C44_3 C45_3 C46_3 179.3(2) . . . . ?
C44_3 C45_3 C46_3 C41_3 0.0(4) . . . . ?
C42_3 C41_3 C46_3 C45_3 1.0(4) . . . . ?
C47_3 C41_3 C46_3 C45_3 -178.3(3) . . . . ?
C16_4 C11_4 C12_4 O12_4 175.2(2) . . . . ?
C33_4 C11_4 C12_4 O12_4 5.7(4) . . . . ?
C16_4 C11_4 C12_4 C13_4 4.3(3) . . . . ?
C33_4 C11_4 C12_4 C13_4 -165.1(2) . . . . ?
C13_4 C12_4 O12_4 C27_4 -91.5(3) . . . . ?
C11_4 C12_4 O12_4 C27_4 97.4(3) . . . . ?
O12_4 C12_4 C13_4 C14_4 -175.3(2) . . . . ?
C11_4 C12_4 C13_4 C14_4 -4.4(3) . . . . ?
O12_4 C12_4 C13_4 C21_4 -2.6(3) . . . . ?
C11_4 C12_4 C13_4 C21_4 168.3(2) . . . . ?
C12_4 C13_4 C14_4 C15_4 2.9(3) . . . . ?
C21_4 C13_4 C14_4 C15_4 -170.0(2) . . . . ?
C13_4 C14_4 C15_4 C16_4 -1.4(3) . . . . ?
C13_4 C14_4 C15_4 C21_3 174.6(2) . . . . ?
C13_3 C21_3 C15_4 C14_4 75.0(3) . . . . ?
C22_3 C21_3 C15_4 C14_4 -51.6(3) . . . . ?
C13_3 C21_3 C15_4 C16_4 -109.1(2) . . . . ?
C22_3 C21_3 C15_4 C16_4 124.3(2) . . . . ?
C14_4 C15_4 C16_4 O16_4 176.7(2) . . . . ?
C21_3 C15_4 C16_4 O16_4 0.7(3) . . . . ?
C14_4 C15_4 C16_4 C11_4 1.3(3) . . . . ?
C21_3 C15_4 C16_4 C11_4 -174.6(2) . . . . ?
C12_4 C11_4 C16_4 O16_4 -178.1(2) . . . . ?
C33_4 C11_4 C16_4 O16_4 -8.3(3) . . . . ?
C12_4 C11_4 C16_4 C15_4 -2.8(3) . . . . ?
C33_4 C11_4 C16_4 C15_4 167.0(2) . . . . ?
C15_4 C16_4 O16_4 C28_3 100.1(2) . . . . ?
C11_4 C16_4 O16_4 C28_3 -84.5(3) . . . . ?
C27_3 C28_3 O16_4 C16_4 -54.3(3) . . . . ?
C14_1 C15_1 C21_4 C13_4 91.5(3) . . . . ?
C16_1 C15_1 C21_4 C13_4 -90.2(2) . . . . ?
C14_1 C15_1 C21_4 C22_4 -35.0(3) . . . . ?
C16_1 C15_1 C21_4 C22_4 143.3(2) . . . . ?
C14_4 C13_4 C21_4 C15_1 -76.1(3) . . . . ?
C12_4 C13_4 C21_4 C15_1 111.4(2) . . . . ?
C14_4 C13_4 C21_4 C22_4 51.8(3) . . . . ?
C12_4 C13_4 C21_4 C22_4 -120.8(2) . . . . ?
C15_1 C21_4 C22_4 C23A_4 -173.3(2) . . . . ?
C13_4 C21_4 C22_4 C23A_4 59.3(3) . . . . ?
C21_4 C22_4 C23A_4 C24A_4 -170.2(2) . . . . ?
C22_4 C23A_4 C24A_4 C25A_4 169.3(3) . . . . ?
C23A_4 C24A_4 C25A_4 C26A_4 -176.7(4) . . . . ?
C12_4 O12_4 C27_4 C28_4 46.3(4) . . . . ?
C16_1 O16_1 C28_4 C27_4 -135.5(2) . . . . ?
O12_4 C27_4 C28_4 O16_1 71.8(3) . . . . ?
C36_4 N31_4 C32_4 C33_4 1.3(4) . . . . ?
N31_4 C32_4 C33_4 C34_4 -2.4(4) . . . . ?
N31_4 C32_4 C33_4 C11_4 175.1(2) . . . . ?
C12_4 C11_4 C33_4 C32_4 -60.4(4) . . . . ?
C16_4 C11_4 C33_4 C32_4 130.2(3) . . . . ?
C12_4 C11_4 C33_4 C34_4 117.0(3) . . . . ?
C16_4 C11_4 C33_4 C34_4 -52.5(3) . . . . ?
C32_4 C33_4 C34_4 C35_4 1.1(4) . . . . ?
C11_4 C33_4 C34_4 C35_4 -176.5(3) . . . . ?
C33_4 C34_4 C35_4 C36_4 1.1(4) . . . . ?
C32_4 N31_4 C36_4 C35_4 1.1(4) . . . . ?
C34_4 C35_4 C36_4 N31_4 -2.2(4) . . . . ?
C42_4 C41_4 C47_4 O42_4 4.8(4) . . . . ?
C46_4 C41_4 C47_4 O42_4 -173.6(3) . . . . ?
C42_4 C41_4 C47_4 O41_4 -176.7(2) . . . . ?
C46_4 C41_4 C47_4 O41_4 4.9(4) . . . . ?
C46_4 C41_4 C42_4 C43_4 0.4(4) . . . . ?
C47_4 C41_4 C42_4 C43_4 -178.1(2) . . . . ?
C41_4 C42_4 C43_4 C44_4 -0.4(4) . . . . ?
C42_4 C43_4 C44_4 C45_4 0.2(4) . . . . ?
C42_4 C43_4 C44_4 N44_4 -177.7(3) . . . . ?
C45_4 C44_4 N44_4 O44_4 178.0(3) . . . . ?
C43_4 C44_4 N44_4 O44_4 -4.0(4) . . . . ?
C45_4 C44_4 N44_4 O45_4 -6.3(5) . . . . ?
C43_4 C44_4 N44_4 O45_4 171.7(3) . . . . ?
C43_4 C44_4 C45_4 C46_4 0.1(4) . . . . ?
N44_4 C44_4 C45_4 C46_4 178.0(3) . . . . ?
C44_4 C45_4 C46_4 C41_4 -0.2(4) . . . . ?
C42_4 C41_4 C46_4 C45_4 0.0(4) . . . . ?
C47_4 C41_4 C46_4 C45_4 178.4(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
O41_1 H41_1 N31_1 1.03(4) 1.57(4) 2.568(3) 160(4) .
O41_2 H41_2 N31_2 0.93(3) 1.68(4) 2.610(3) 176(3) .
O41_3 H41_3 N31_3 1.23(3) 1.31(3) 2.542(3) 173(3) .
O41_4 H41_4 N31_4 0.96(4) 1.65(4) 2.613(3) 172(3) .
O1W H1A O42_1 1.02(2) 1.95(4) 2.830(6) 143(5) .
O1W H1B O42_4 1.03(2) 1.98(3) 2.948(5) 154(5) .

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 973364'
