#------------------------------------------------------------------------------
#$Date: 2026-02-13 16:13:36 +0100 (Fri 13 de Feb de 2026) $
#$Revision: 304423 $
#$URL: svn://www.crystallography.net/cod/cif/7/16/09/7160981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7160981
loop_
_publ_author_name
'Wang, Li'
'Liu, Rui'
'Yu, Zhiyin'
'Hou, Chun-Jun'
'Huang, Sheng-Xiong'
'Nian, Yin'
'Yang, Jing'
_publ_section_title
;
 Bisaspochalasin F: a Tetrahydrofuran Ring-Fused Cytochalasan Homodimer
 from an Endophytic Aspergillus flavipes as a Cav3.2 Inhibitor
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D6OB00028B
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C48 H70 N2 O8), 3(C H4 O), H2 O'
_chemical_formula_sum            'C99 H154 N4 O20'
_chemical_formula_weight         1720.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-27 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6226(3)
_cell_length_b                   23.6168(5)
_cell_length_c                   16.7526(4)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      4.13
_cell_volume                     4750.80(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49162
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.538
_diffrn_reflns_theta_min         2.773
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7532
_exptl_transmission_factor_min   0.4384
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         16284
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0722P)²+2.4418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                16133
_reflns_number_total             16284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ob00028b2.cif
_cod_data_source_block           cu_had5_0m
_cod_database_code               7160981
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(16)
 0.07(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 O4S-H4SA
 0.84 with sigma of 0.01
 O4S-H4SB
 0.84 with sigma of 0.01
 C3S-O3S
 1.4 with sigma of 0.01
 H3S-H4SA
 2.1 with sigma of 0.001
 H4SA-H4SB
 1.378291 with sigma of 0.03
4. Rigid bond restraints
 C3S, O3S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C3S \\sim O3S: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
6.a Ternary CH refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5A), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C19(H19), C20(H20), C23(H23), C27(H27), C32(H32), C35(H35), C36(H36), C41(H41),
  C45(H45), C49(H49), C51(H51), C52(H52), C56(H56), C57(H57), C60(H60),
 C61(H61), C62(H62), C66(H66), C67(H67), C72(H72), C73(H73), C82(H82), C83(H83),
  C84(H84), C89(H89), C92(H92)
6.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C3(H3A,H3B), C10(H10A,H10B), C15(H15A,H15B), C30(H30A,H30B),
 C31(H31A,H31B), C37(H37A,H37B), C38(H38A,H38B), C50(H50A,H50B), C55(H55A,H55B),
  C68(H68A,H68B), C69(H69A,H69B), C85(H85A,H85B), C86(H86A,H86B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C26(H26), C28(H28), C40(H40), C42(H42), N4(H4A), C71(H71),
 C77(H77), N3(H3), C88(H88), C90(H90)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C44(H44A,
 H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C63(H63A,H63B,H63C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C80(H80A,H80B,
 H80C), C81(H81A,H81B,H81C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C97(H97A,H97B,H97C), C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC),
 C3S(H3SA,H3SB,H3SC)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6), O7(H7), O11(H11), O15(H15), O16(H16A), O1S(H1S), O2S(H2S),
 O3S(H3S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3649(2) 0.69144(12) 0.33955(17) 0.0201(6) Uani 1 1 d . . . . .
H1 H 0.343849 0.672885 0.291672 0.024 Uiso 1 1 calc R U . . .
O2 O 0.51332(19) 0.94714(10) 0.33602(15) 0.0224(5) Uani 1 1 d . . . . .
O3 O 0.6400(2) 0.74500(11) 0.37538(17) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.95788(19) 0.82068(10) 0.51359(14) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.7149(2) 1.01426(11) 0.36330(17) 0.0293(5) Uani 1 1 d . . . . .
H5 H 0.669556 1.032095 0.324001 0.044 Uiso 1 1 calc R U . . .
O6 O 0.3325(2) 0.91178(12) 0.20951(17) 0.0329(6) Uani 1 1 d . . . . .
H6 H 0.342624 0.877964 0.198141 0.049 Uiso 1 1 calc R U . . .
O7 O 0.3251(2) 1.01934(12) 0.2864(2) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.393768 1.013131 0.306411 0.062 Uiso 1 1 calc R U . . .
O8 O 0.52936(19) 0.83446(10) 0.51138(14) 0.0224(5) Uani 1 1 d . . . . .
O9 O 0.3059(2) 0.63820(11) 0.17492(15) 0.0265(5) Uani 1 1 d . . . . .
O10 O 0.12822(19) 0.60003(10) -0.08482(14) 0.0213(5) Uani 1 1 d . . . . .
O11 O 0.4518(2) 0.57053(10) -0.23276(15) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.493093 0.547789 -0.198438 0.037 Uiso 1 1 calc R U . . .
O12 O 0.2446(3) 0.76042(12) -0.04913(17) 0.0351(6) Uani 1 1 d . . . . .
O13 O 0.17996(19) 0.75228(10) -0.31960(14) 0.0216(5) Uani 1 1 d . . . . .
O14 O 0.4347(2) 0.57562(10) -0.06143(16) 0.0245(5) Uani 1 1 d . . . . .
O15 O 0.5865(2) 0.49961(15) 0.0531(2) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.559225 0.509021 0.002537 0.066 Uiso 1 1 calc R U . . .
C64 C 0.3439(3) 0.74623(14) 0.3444(2) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.28765(19) 0.77534(10) 0.28526(14) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.9803(2) 0.72703(12) 0.54544(17) 0.0200(5) Uani 1 1 d . . . . .
H2 H 1.042373 0.730953 0.587229 0.024 Uiso 1 1 calc R U . . .
C78 C 0.0572(3) 0.77822(14) 0.0472(2) 0.0214(7) Uani 1 1 d . . . . .
H78A H -0.019399 0.784307 0.009270 0.026 Uiso 1 1 calc R U . . .
H78B H 0.107727 0.778364 0.012186 0.026 Uiso 1 1 calc R U . . .
C1 C 0.5573(4) 0.53901(17) 0.3344(3) 0.0373(9) Uani 1 1 d . . . . .
H1A H 0.530937 0.501184 0.313341 0.056 Uiso 1 1 calc R U . . .
H1B H 0.625282 0.535616 0.382122 0.056 Uiso 1 1 calc R U . . .
H1C H 0.573067 0.560932 0.289674 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4682(3) 0.56892(16) 0.3622(2) 0.0282(8) Uani 1 1 d . . . . .
H2A H 0.404586 0.578322 0.311176 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5153(3) 0.62458(14) 0.4074(2) 0.0207(6) Uani 1 1 d . . . . .
H3A H 0.567785 0.615539 0.463342 0.025 Uiso 1 1 calc R U . . .
H3B H 0.557518 0.644468 0.374926 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4247(3) 0.66402(14) 0.4183(2) 0.0194(6) Uani 1 1 d . . . . .
H4 H 0.370379 0.640754 0.436816 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4630(3) 0.71383(14) 0.4803(2) 0.0190(6) Uani 1 1 d . . . . .
H5A H 0.544911 0.719590 0.492091 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3998(3) 0.76719(14) 0.43402(19) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.4790(3) 0.81815(14) 0.4414(2) 0.0182(6) Uani 1 1 d . . . . .
C8 C 0.4915(3) 0.84889(14) 0.3651(2) 0.0202(6) Uani 1 1 d . . . . .
H8 H 0.455353 0.826609 0.313103 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6151(3) 0.86294(14) 0.3709(2) 0.0187(6) Uani 1 1 d . . . . .
H9 H 0.623167 0.853814 0.314785 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7103(3) 0.83323(14) 0.4356(2) 0.0208(6) Uani 1 1 d . . . . .
H10A H 0.780600 0.853866 0.441531 0.025 Uiso 1 1 calc R U . . .
H10B H 0.696591 0.833765 0.490669 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7221(3) 0.77289(14) 0.41065(19) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.8382(3) 0.74798(14) 0.4226(2) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.8416(3) 0.68291(14) 0.4353(2) 0.0203(6) Uani 1 1 d . . . . .
H13 H 0.766212 0.670077 0.435588 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9254(3) 0.67216(14) 0.5237(2) 0.0210(7) Uani 1 1 d . . . . .
H14 H 0.980860 0.642714 0.520455 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8672(3) 0.65456(15) 0.5877(2) 0.0251(7) Uani 1 1 d . . . . .
H15A H 0.827515 0.618462 0.568893 0.030 Uiso 1 1 calc R U . . .
H15B H 0.810588 0.683522 0.587798 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9443(3) 0.64686(16) 0.6785(2) 0.0289(8) Uani 1 1 d . . . . .
H16 H 0.987384 0.682722 0.695773 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8753(4) 0.63728(18) 0.7375(3) 0.0353(9) Uani 1 1 d . . . . .
H17A H 0.924668 0.636003 0.795543 0.053 Uiso 1 1 calc R U . . .
H17B H 0.835044 0.601341 0.723626 0.053 Uiso 1 1 calc R U . . .
H17C H 0.821918 0.668337 0.731381 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4257(4) 0.52944(17) 0.4179(3) 0.0463(11) Uani 1 1 d . . . . .
H18A H 0.486729 0.520427 0.468718 0.069 Uiso 1 1 calc R U . . .
H18B H 0.397504 0.494448 0.387214 0.069 Uiso 1 1 calc R U . . .
H18C H 0.365523 0.548138 0.433370 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4379(3) 0.90926(14) 0.3582(2) 0.0209(6) Uani 1 1 d . . . . .
H19 H 0.431837 0.920430 0.414253 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6226(3) 0.92728(14) 0.3797(2) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.640751 0.937440 0.440370 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9311(3) 0.77055(14) 0.4985(2) 0.0197(6) Uani 1 1 d . . . . .
C22 C 1.0278(3) 0.59868(18) 0.6855(2) 0.0324(8) Uani 1 1 d . . . . .
H22A H 0.988164 0.564579 0.658864 0.049 Uiso 1 1 calc R U . . .
H22B H 1.066476 0.590914 0.744852 0.049 Uiso 1 1 calc R U . . .
H22C H 1.082149 0.609691 0.657396 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8722(3) 0.65053(15) 0.3653(2) 0.0252(7) Uani 1 1 d . . . . .
H23 H 0.809134 0.656564 0.312626 0.030 Uiso 1 1 calc R U . . .
C24 C 0.8786(4) 0.58655(15) 0.3817(3) 0.0343(8) Uani 1 1 d . . . . .
H24A H 0.941390 0.578308 0.431827 0.051 Uiso 1 1 calc R U . . .
H24B H 0.889311 0.566835 0.333298 0.051 Uiso 1 1 calc R U . . .
H24C H 0.809268 0.573624 0.390483 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9743(3) 0.67713(15) 0.3507(2) 0.0238(7) Uani 1 1 d . . . . .
C26 C 0.9683(3) 0.73284(15) 0.3379(2) 0.0234(7) Uani 1 1 d . . . . .
H26 H 1.029233 0.752927 0.329507 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8630(3) 0.76356(14) 0.3370(2) 0.0206(6) Uani 1 1 d . . . . .
H27 H 0.801451 0.746361 0.290638 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8625(3) 0.82573(15) 0.3183(2) 0.0225(7) Uani 1 1 d . . . . .
H28 H 0.914073 0.849049 0.358010 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7950(3) 0.85058(16) 0.2502(2) 0.0253(7) Uani 1 1 d . . . . .
C30 C 0.7954(3) 0.91406(17) 0.2375(2) 0.0287(8) Uani 1 1 d . . . . .
H30A H 0.797116 0.921881 0.179817 0.034 Uiso 1 1 calc R U . . .
H30B H 0.863965 0.930126 0.277101 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6935(3) 0.94387(15) 0.2506(2) 0.0277(7) Uani 1 1 d . . . . .
H31A H 0.626607 0.920102 0.226559 0.033 Uiso 1 1 calc R U . . .
H31B H 0.681303 0.980369 0.220060 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7076(3) 0.95504(14) 0.3442(2) 0.0237(7) Uani 1 1 d . . . . .
H32 H 0.781431 0.938581 0.376244 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7123(3) 0.81977(18) 0.1785(2) 0.0342(8) Uani 1 1 d . . . . .
H33A H 0.708414 0.779918 0.193632 0.051 Uiso 1 1 calc R U . . .
H33B H 0.736234 0.822273 0.128242 0.051 Uiso 1 1 calc R U . . .
H33C H 0.638632 0.837186 0.167128 0.051 Uiso 1 1 calc R U . . .
C34 C 1.0740(3) 0.64235(17) 0.3507(3) 0.0334(8) Uani 1 1 d . . . . .
H34A H 1.131884 0.667195 0.342454 0.050 Uiso 1 1 calc R U . . .
H34B H 1.052264 0.614510 0.305191 0.050 Uiso 1 1 calc R U . . .
H34C H 1.102781 0.622640 0.404579 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3235(3) 0.91495(15) 0.2922(2) 0.0277(7) Uani 1 1 d . . . . .
H35 H 0.275572 0.882928 0.299714 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2645(3) 0.97045(16) 0.2983(3) 0.0342(9) Uani 1 1 d . . . . .
H36 H 0.193435 0.970263 0.250708 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2316(3) 0.97798(16) 0.3778(3) 0.0366(9) Uani 1 1 d . . . . .
H37A H 0.190845 1.014235 0.373564 0.044 Uiso 1 1 calc R U . . .
H37B H 0.300490 0.981205 0.425979 0.044 Uiso 1 1 calc R U . . .
C38 C 0.1584(3) 0.93023(17) 0.3975(3) 0.0342(8) Uani 1 1 d . . . . .
H38A H 0.106056 0.947029 0.424358 0.041 Uiso 1 1 calc R U . . .
H38B H 0.113917 0.912296 0.344318 0.041 Uiso 1 1 calc R U . . .
C39 C 0.2276(3) 0.88560(17) 0.4546(2) 0.0308(8) Uani 1 1 d . . . . .
C40 C 0.2360(3) 0.83350(15) 0.4281(2) 0.0223(7) Uani 1 1 d . . . . .
H40 H 0.190604 0.824117 0.373036 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3109(3) 0.78800(14) 0.4773(2) 0.0206(6) Uani 1 1 d . . . . .
H41 H 0.354549 0.805784 0.531692 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2529(3) 0.73780(15) 0.4999(2) 0.0214(7) Uani 1 1 d . . . . .
H42 H 0.173847 0.736038 0.482473 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3132(3) 0.69577(15) 0.5445(2) 0.0221(7) Uani 1 1 d . . . . .
C44 C 0.2612(3) 0.64557(16) 0.5728(2) 0.0277(7) Uani 1 1 d . . . . .
H44A H 0.179919 0.649042 0.551973 0.042 Uiso 1 1 calc R U . . .
H44B H 0.285669 0.644100 0.634256 0.042 Uiso 1 1 calc R U . . .
H44C H 0.284056 0.610810 0.550684 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4390(3) 0.70044(14) 0.5640(2) 0.0205(6) Uani 1 1 d . . . . .
H45 H 0.464620 0.733595 0.602198 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5056(3) 0.64885(16) 0.6065(2) 0.0249(7) Uani 1 1 d . . . . .
H46A H 0.479989 0.615301 0.571429 0.037 Uiso 1 1 calc R U . . .
H46B H 0.494597 0.643030 0.661354 0.037 Uiso 1 1 calc R U . . .
H46C H 0.584815 0.655082 0.614082 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2873(5) 0.9056(2) 0.5431(3) 0.0517(12) Uani 1 1 d . . . . .
H47A H 0.261780 0.943754 0.550928 0.078 Uiso 1 1 calc R U . . .
H47B H 0.367733 0.906190 0.552011 0.078 Uiso 1 1 calc R U . . .
H47C H 0.270849 0.879675 0.583412 0.078 Uiso 1 1 calc R U . . .
C48 C -0.2728(3) 0.8057(2) -0.2747(3) 0.0441(10) Uani 1 1 d . . . . .
H48A H -0.340129 0.806013 -0.323408 0.066 Uiso 1 1 calc R U . . .
H48B H -0.287580 0.825439 -0.227794 0.066 Uiso 1 1 calc R U . . .
H48C H -0.251204 0.766472 -0.258530 0.066 Uiso 1 1 calc R U . . .
C49 C -0.1787(3) 0.83549(17) -0.2971(2) 0.0306(8) Uani 1 1 d . . . . .
H49 H -0.165079 0.814942 -0.345191 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0717(3) 0.83348(15) -0.2224(2) 0.0254(7) Uani 1 1 d . . . . .
H50A H -0.083130 0.856453 -0.176267 0.031 Uiso 1 1 calc R U . . .
H50B H -0.058949 0.793884 -0.202310 0.031 Uiso 1 1 calc R U . . .
C51 C 0.0332(3) 0.85474(14) -0.2403(2) 0.0200(6) Uani 1 1 d . . . . .
H51 H 0.022620 0.895017 -0.259573 0.024 Uiso 1 1 calc R U . . .
C52 C 0.1397(3) 0.84957(13) -0.1627(2) 0.0198(6) Uani 1 1 d . . . . .
H52 H 0.116813 0.837857 -0.113025 0.024 Uiso 1 1 calc R U . . .
C53 C 0.2101(3) 0.80112(14) -0.1839(2) 0.0187(6) Uani 1 1 d . . . . .
C54 C 0.2289(3) 0.75098(15) -0.1234(2) 0.0210(7) Uani 1 1 d . . . . .
C55 C 0.2371(3) 0.69170(14) -0.1543(2) 0.0219(7) Uani 1 1 d . . . . .
H55A H 0.252415 0.693444 -0.208773 0.026 Uiso 1 1 calc R U . . .
H55B H 0.165160 0.672008 -0.163339 0.026 Uiso 1 1 calc R U . . .
C56 C 0.3297(3) 0.65811(14) -0.0914(2) 0.0208(7) Uani 1 1 d . . . . .
H56 H 0.394931 0.684199 -0.071338 0.025 Uiso 1 1 calc R U . . .
C57 C 0.3100(3) 0.63210(14) -0.0116(2) 0.0209(6) Uani 1 1 d . . . . .
H57 H 0.344283 0.656400 0.038584 0.025 Uiso 1 1 calc R U . . .
C58 C 0.1887(3) 0.61979(13) -0.0204(2) 0.0184(6) Uani 1 1 d . . . . .
C59 C 0.1390(3) 0.62977(14) 0.0519(2) 0.0203(7) Uani 1 1 d . . . . .
C60 C 0.0378(3) 0.67061(15) 0.0228(2) 0.0216(7) Uani 1 1 d . . . . .
H60 H 0.034461 0.686346 -0.033371 0.026 Uiso 1 1 calc R U . . .
C61 C 0.0626(3) 0.71987(14) 0.08748(19) 0.0201(7) Uani 1 1 d . . . . .
H61 H 0.008388 0.718335 0.120163 0.024 Uiso 1 1 calc R U . . .
C62 C 0.0882(3) 0.82790(15) 0.1084(2) 0.0248(7) Uani 1 1 d . . . . .
H62 H 0.162681 0.819829 0.149812 0.030 Uiso 1 1 calc R U . . .
C63 C 0.0046(4) 0.83593(17) 0.1566(3) 0.0383(10) Uani 1 1 d . . . . .
H63A H -0.069639 0.842467 0.116972 0.057 Uiso 1 1 calc R U . . .
H63B H 0.026594 0.868590 0.194202 0.057 Uiso 1 1 calc R U . . .
H63C H 0.003310 0.801873 0.189743 0.057 Uiso 1 1 calc R U . . .
N4 N 0.1734(2) 0.70697(12) 0.14276(17) 0.0207(6) Uani 1 1 d . . . . .
H4A H 0.210018 0.730418 0.182535 0.025 Uiso 1 1 calc R U . . .
C65 C 0.2163(3) 0.65776(15) 0.1298(2) 0.0214(7) Uani 1 1 d . . . . .
C66 C 0.3687(3) 0.60760(14) -0.1318(2) 0.0205(7) Uani 1 1 d . . . . .
H66 H 0.302463 0.584586 -0.163268 0.025 Uiso 1 1 calc R U . . .
C67 C 0.4379(3) 0.62112(14) -0.1895(2) 0.0221(7) Uani 1 1 d . . . . .
H67 H 0.392813 0.647881 -0.233120 0.027 Uiso 1 1 calc R U . . .
C68 C 0.5499(3) 0.65026(15) -0.1474(2) 0.0227(7) Uani 1 1 d . . . . .
H68A H 0.609774 0.626922 -0.157265 0.027 Uiso 1 1 calc R U . . .
H68B H 0.562326 0.651219 -0.086110 0.027 Uiso 1 1 calc R U . . .
C69 C 0.5604(3) 0.71125(14) -0.1777(2) 0.0235(7) Uani 1 1 d . . . . .
H69A H 0.640276 0.721608 -0.160274 0.028 Uiso 1 1 calc R U . . .
H69B H 0.533038 0.711673 -0.239762 0.028 Uiso 1 1 calc R U . . .
C70 C 0.4982(3) 0.75593(14) -0.1455(2) 0.0229(7) Uani 1 1 d . . . . .
C71 C 0.4058(3) 0.77895(14) -0.1966(2) 0.0208(6) Uani 1 1 d . . . . .
H71 H 0.383167 0.766302 -0.253222 0.025 Uiso 1 1 calc R U . . .
C72 C 0.3339(3) 0.82280(14) -0.1741(2) 0.0199(6) Uani 1 1 d . . . . .
H72 H 0.369414 0.832588 -0.113680 0.024 Uiso 1 1 calc R U . . .
C73 C 0.2033(3) 0.90652(13) -0.1422(2) 0.0204(6) Uani 1 1 d . . . . .
H73 H 0.264456 0.900910 -0.088308 0.024 Uiso 1 1 calc R U . . .
C74 C 0.1307(3) 0.95465(14) -0.1275(2) 0.0243(7) Uani 1 1 d . . . . .
H74A H 0.072944 0.963714 -0.180243 0.036 Uiso 1 1 calc R U . . .
H74B H 0.176965 0.988166 -0.107313 0.036 Uiso 1 1 calc R U . . .
H74C H 0.095524 0.942969 -0.085509 0.036 Uiso 1 1 calc R U . . .
C75 C 0.2586(3) 0.91801(14) -0.2092(2) 0.0209(7) Uani 1 1 d . . . . .
C76 C 0.2361(3) 0.97197(15) -0.2585(2) 0.0283(8) Uani 1 1 d . . . . .
H76A H 0.282682 0.973495 -0.295709 0.042 Uiso 1 1 calc R U . . .
H76B H 0.253588 1.004294 -0.219972 0.042 Uiso 1 1 calc R U . . .
H76C H 0.157440 0.973434 -0.292139 0.042 Uiso 1 1 calc R U . . .
C77 C 0.3230(3) 0.87680(14) -0.2234(2) 0.0215(7) Uani 1 1 d . . . . .
H77 H 0.361046 0.881529 -0.263769 0.026 Uiso 1 1 calc R U . . .
N3 N 0.0599(2) 0.82010(12) -0.30342(17) 0.0201(5) Uani 1 1 d . . . . .
H3 H 0.018947 0.820759 -0.356473 0.024 Uiso 1 1 calc R U . . .
C79 C 0.1504(3) 0.78719(13) -0.2763(2) 0.0183(6) Uani 1 1 d . . . . .
C80 C -0.2128(3) 0.8957(2) -0.3244(3) 0.0439(10) Uani 1 1 d . . . . .
H80A H -0.221971 0.917148 -0.276903 0.066 Uiso 1 1 calc R U . . .
H80B H -0.283423 0.895341 -0.370173 0.066 Uiso 1 1 calc R U . . .
H80C H -0.155142 0.913548 -0.343873 0.066 Uiso 1 1 calc R U . . .
C81 C 0.5508(3) 0.77129(17) -0.0548(2) 0.0319(8) Uani 1 1 d . . . . .
H81A H 0.500383 0.795945 -0.036417 0.048 Uiso 1 1 calc R U . . .
H81B H 0.621184 0.791188 -0.048146 0.048 Uiso 1 1 calc R U . . .
H81C H 0.565301 0.736767 -0.020688 0.048 Uiso 1 1 calc R U . . .
C82 C 0.3726(3) 0.57412(15) -0.0036(2) 0.0224(7) Uani 1 1 d . . . . .
H82 H 0.316198 0.543072 -0.020409 0.027 Uiso 1 1 calc R U . . .
C83 C 0.4506(3) 0.56155(16) 0.0844(2) 0.0291(8) Uani 1 1 d . . . . .
H83 H 0.405415 0.564037 0.123953 0.035 Uiso 1 1 calc R U . . .
C84 C 0.5023(3) 0.50242(17) 0.0937(3) 0.0343(9) Uani 1 1 d . . . . .
H84 H 0.541551 0.497272 0.154956 0.041 Uiso 1 1 calc R U . . .
C85 C 0.4207(4) 0.45307(17) 0.0678(3) 0.0363(9) Uani 1 1 d . . . . .
H85A H 0.463302 0.417210 0.079350 0.044 Uiso 1 1 calc R U . . .
H85B H 0.383485 0.455192 0.006480 0.044 Uiso 1 1 calc R U . . .
C86 C 0.3297(4) 0.45122(16) 0.1127(3) 0.0358(9) Uani 1 1 d . . . . .
H86A H 0.308270 0.411232 0.116598 0.043 Uiso 1 1 calc R U . . .
H86B H 0.362619 0.465466 0.170685 0.043 Uiso 1 1 calc R U . . .
C87 C 0.2253(3) 0.48501(15) 0.0709(3) 0.0297(8) Uani 1 1 d . . . . .
C88 C 0.1970(3) 0.52919(15) 0.1099(2) 0.0252(7) Uani 1 1 d . . . . .
H88 H 0.241720 0.536209 0.166012 0.030 Uiso 1 1 calc R U . . .
C89 C 0.1006(3) 0.56898(15) 0.0733(2) 0.0230(7) Uani 1 1 d . . . . .
H89 H 0.055228 0.552011 0.018818 0.028 Uiso 1 1 calc R U . . .
C90 C 0.0235(3) 0.57661(16) 0.1252(2) 0.0254(7) Uani 1 1 d . . . . .
H90 H 0.037388 0.557569 0.177358 0.030 Uiso 1 1 calc R U . . .
C91 C -0.0645(3) 0.61040(16) 0.0970(2) 0.0273(8) Uani 1 1 d . . . . .
C92 C -0.0741(3) 0.64120(17) 0.0153(2) 0.0280(8) Uani 1 1 d . . . . .
H92 H -0.085768 0.611715 -0.029376 0.034 Uiso 1 1 calc R U . . .
C93 C -0.1713(3) 0.68283(19) -0.0134(3) 0.0364(9) Uani 1 1 d . . . . .
H93A H -0.162372 0.712726 0.028747 0.055 Uiso 1 1 calc R U . . .
H93B H -0.241457 0.662706 -0.020281 0.055 Uiso 1 1 calc R U . . .
H93C H -0.172358 0.699739 -0.067056 0.055 Uiso 1 1 calc R U . . .
C94 C -0.1498(3) 0.61902(19) 0.1415(3) 0.0354(9) Uani 1 1 d . . . . .
H94A H -0.133706 0.593720 0.190140 0.053 Uiso 1 1 calc R U . . .
H94B H -0.224067 0.610533 0.103054 0.053 Uiso 1 1 calc R U . . .
H94C H -0.147509 0.658416 0.160304 0.053 Uiso 1 1 calc R U . . .
C95 C 0.1600(4) 0.46488(17) -0.0151(3) 0.0385(9) Uani 1 1 d . . . . .
H95A H 0.192926 0.480264 -0.056409 0.058 Uiso 1 1 calc R U . . .
H95B H 0.082702 0.477803 -0.028425 0.058 Uiso 1 1 calc R U . . .
H95C H 0.161646 0.423414 -0.016772 0.058 Uiso 1 1 calc R U . . .
O16 O 0.5367(2) 0.60325(14) 0.1098(2) 0.0407(7) Uani 1 1 d . . . . .
H16A H 0.589390 0.594283 0.091581 0.061 Uiso 1 1 calc R U . . .
C97 C 0.0982(3) 0.88133(16) 0.0605(2) 0.0273(7) Uani 1 1 d . . . . .
H97A H 0.110742 0.913960 0.098371 0.041 Uiso 1 1 calc R U . . .
H97B H 0.029403 0.886968 0.014067 0.041 Uiso 1 1 calc R U . . .
H97C H 0.161045 0.877469 0.038089 0.041 Uiso 1 1 calc R U . . .
O1S O 0.3955(2) 0.99896(12) 0.12381(19) 0.0375(6) Uani 1 1 d . . . . .
H1S H 0.389714 0.969750 0.150771 0.056 Uiso 1 1 calc R U . . .
C1S C 0.2873(4) 1.02266(18) 0.0855(3) 0.0368(9) Uani 1 1 d . . . . .
H1SA H 0.262003 1.041804 0.128213 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.234946 0.992379 0.059522 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.290972 1.050033 0.042423 0.055 Uiso 1 1 calc R U . . .
O2S O 0.9283(4) 1.0193(2) 0.4743(3) 0.0811(15) Uani 1 1 d . . . . .
H2S H 0.866561 1.026926 0.438931 0.122 Uiso 1 1 calc R U . . .
O4S O 0.5213(5) 0.7168(2) 0.1930(3) 0.0855(15) Uani 1 1 d D . . . .
H4SA H 0.511(5) 0.7105(18) 0.1411(11) 0.128 Uiso 1 1 d D U . . .
H4SB H 0.571(6) 0.692(3) 0.215(4) 0.128 Uiso 1 1 d D U . . .
O3S O 0.4082(6) 0.8195(3) 0.1434(4) 0.132(3) Uani 1 1 d D U . . .
H3S H 0.419075 0.785290 0.134777 0.199 Uiso 1 1 calc DR U . . .
C2S C 0.9120(7) 0.9825(3) 0.5349(4) 0.091(3) Uani 1 1 d . . . . .
H2SA H 0.965171 0.991486 0.589733 0.136 Uiso 1 1 calc R U . . .
H2SB H 0.923392 0.943326 0.519868 0.136 Uiso 1 1 calc R U . . .
H2SC H 0.835877 0.986760 0.537505 0.136 Uiso 1 1 calc R U . . .
C3S C 0.4136(9) 0.8514(5) 0.0758(5) 0.112(3) Uani 1 1 d D U . . .
H3SA H 0.355156 0.839143 0.025218 0.168 Uiso 1 1 calc R U . . .
H3SB H 0.486621 0.846356 0.067701 0.168 Uiso 1 1 calc R U . . .
H3SC H 0.402728 0.891495 0.086429 0.168 Uiso 1 1 calc R U . . .
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'
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
C64 N1 H1 122.1 . . ?
C64 N1 C4 115.8(3) . . ?
C4 N1 H1 122.1 . . ?
C20 O2 C19 106.0(2) . . ?
C32 O5 H5 109.5 . . ?
C35 O6 H6 109.5 . . ?
C36 O7 H7 109.5 . . ?
C67 O11 H11 109.5 . . ?
C82 O14 C66 105.7(2) . . ?
C84 O15 H15 109.5 . . ?
N1 C64 C6 109.6(3) . . ?
O1 C64 N1 124.7(3) . . ?
O1 C64 C6 125.7(3) . . ?
C14 N2 H2 121.9 . . ?
C21 N2 H2 121.9 . . ?
C21 N2 C14 116.1(3) . . ?
H78A C78 H78B 107.5 . . ?
C61 C78 H78A 108.4 . . ?
C61 C78 H78B 108.4 . . ?
C61 C78 C62 115.4(3) . . ?
C62 C78 H78A 108.4 . . ?
C62 C78 H78B 108.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 C3 109.7(3) . . ?
C1 C2 C18 109.6(3) . . ?
C3 C2 H2A 108.5 . . ?
C18 C2 H2A 108.5 . . ?
C18 C2 C3 112.0(3) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.9(3) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N1 C4 C3 111.2(3) . . ?
N1 C4 H4 108.2 . . ?
N1 C4 C5 103.8(3) . . ?
C3 C4 H4 108.2 . . ?
C3 C4 C5 117.0(3) . . ?
C5 C4 H4 108.2 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 C6 105.9(3) . . ?
C4 C5 C45 110.1(3) . . ?
C6 C5 H5A 109.1 . . ?
C45 C5 H5A 109.1 . . ?
C45 C5 C6 113.6(3) . . ?
C64 C6 C5 103.7(3) . . ?
C64 C6 C7 115.0(2) . . ?
C64 C6 C41 111.7(3) . . ?
C5 C6 C41 110.3(2) . . ?
C7 C6 C5 111.7(3) . . ?
C7 C6 C41 104.6(2) . . ?
O8 C7 C6 117.4(3) . . ?
O8 C7 C8 120.1(3) . . ?
C8 C7 C6 122.5(3) . . ?
C7 C8 H8 110.1 . . ?
C7 C8 C9 114.1(3) . . ?
C7 C8 C19 110.0(3) . . ?
C9 C8 H8 110.1 . . ?
C19 C8 H8 110.1 . . ?
C19 C8 C9 102.2(2) . . ?
C8 C9 H9 106.5 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 106.5 . . ?
C10 C9 C20 112.3(3) . . ?
C20 C9 C8 104.3(3) . . ?
C20 C9 H9 106.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.3(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
O3 C11 C10 120.3(3) . . ?
O3 C11 C12 119.5(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C13 112.5(3) . . ?
C11 C12 C21 115.5(3) . . ?
C11 C12 C27 103.8(2) . . ?
C13 C12 C27 110.2(3) . . ?
C21 C12 C13 104.4(3) . . ?
C21 C12 C27 110.6(3) . . ?
C12 C13 H13 108.3 . . ?
C12 C13 C14 106.0(3) . . ?
C14 C13 H13 108.4 . . ?
C23 C13 C12 112.9(3) . . ?
C23 C13 H13 108.3 . . ?
C23 C13 C14 112.7(3) . . ?
N2 C14 C13 102.9(3) . . ?
N2 C14 H14 110.1 . . ?
N2 C14 C15 111.0(3) . . ?
C13 C14 H14 110.1 . . ?
C15 C14 C13 112.3(3) . . ?
C15 C14 H14 110.1 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.4(3) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16 107.9 . . ?
C17 C16 C15 110.2(3) . . ?
C17 C16 H16 107.9 . . ?
C17 C16 C22 110.9(3) . . ?
C22 C16 C15 111.9(3) . . ?
C22 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C8 106.2(2) . . ?
O2 C19 H19 109.1 . . ?
O2 C19 C35 108.1(3) . . ?
C8 C19 H19 109.1 . . ?
C35 C19 C8 115.0(3) . . ?
C35 C19 H19 109.1 . . ?
O2 C20 C9 104.9(3) . . ?
O2 C20 H20 108.9 . . ?
O2 C20 C32 110.1(3) . . ?
C9 C20 H20 108.9 . . ?
C32 C20 C9 114.9(3) . . ?
C32 C20 H20 108.9 . . ?
O4 C21 N2 125.0(3) . . ?
O4 C21 C12 126.3(3) . . ?
N2 C21 C12 108.7(3) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23 106.4 . . ?
C24 C23 C13 111.3(3) . . ?
C24 C23 H23 106.4 . . ?
C25 C23 C13 109.9(3) . . ?
C25 C23 H23 106.4 . . ?
C25 C23 C24 115.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 115.2(3) . . ?
C26 C25 C34 123.2(3) . . ?
C34 C25 C23 121.7(3) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C12 C27 H27 106.4 . . ?
C26 C27 C12 107.2(3) . . ?
C26 C27 H27 106.4 . . ?
C28 C27 C12 115.0(3) . . ?
C28 C27 C26 114.8(3) . . ?
C28 C27 H27 106.4 . . ?
C27 C28 H28 117.6 . . ?
C29 C28 C27 124.8(3) . . ?
C29 C28 H28 117.6 . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 C33 124.8(3) . . ?
C33 C29 C30 113.3(3) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 113.1(3) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.5(3) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
O5 C32 C20 109.7(3) . . ?
O5 C32 C31 111.9(3) . . ?
O5 C32 H32 106.0 . . ?
C20 C32 C31 116.6(3) . . ?
C20 C32 H32 106.0 . . ?
C31 C32 H32 106.0 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C34 H34A 109.5 . . ?
C25 C34 H34B 109.5 . . ?
C25 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 C19 110.9(3) . . ?
O6 C35 H35 108.4 . . ?
O6 C35 C36 107.3(3) . . ?
C19 C35 H35 108.4 . . ?
C36 C35 C19 113.4(3) . . ?
C36 C35 H35 108.4 . . ?
O7 C36 C35 113.0(3) . . ?
O7 C36 H36 106.2 . . ?
O7 C36 C37 109.2(3) . . ?
C35 C36 H36 106.2 . . ?
C37 C36 C35 115.4(3) . . ?
C37 C36 H36 106.2 . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C36 C37 C38 116.1(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C37 112.0(3) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 C47 114.8(3) . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 C47 123.4(4) . . ?
C39 C40 H40 117.1 . . ?
C39 C40 C41 125.7(3) . . ?
C41 C40 H40 117.1 . . ?
C6 C41 H41 106.1 . . ?
C40 C41 C6 112.6(3) . . ?
C40 C41 H41 106.1 . . ?
C40 C41 C42 115.5(3) . . ?
C42 C41 C6 109.8(3) . . ?
C42 C41 H41 106.1 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 122.4(3) . . ?
C42 C43 C45 116.4(3) . . ?
C44 C43 C45 121.2(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C45 H45 107.7 . . ?
C43 C45 C5 107.5(3) . . ?
C43 C45 H45 107.7 . . ?
C43 C45 C46 115.4(3) . . ?
C46 C45 C5 110.6(3) . . ?
C46 C45 H45 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C48 C49 H49 108.4 . . ?
C48 C49 C50 110.0(3) . . ?
C50 C49 H49 108.4 . . ?
C80 C49 C48 109.7(3) . . ?
C80 C49 H49 108.4 . . ?
C80 C49 C50 111.9(3) . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C49 115.3(3) . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51 109.8 . . ?
C50 C51 C52 112.7(3) . . ?
C52 C51 H51 109.8 . . ?
N3 C51 C50 111.5(3) . . ?
N3 C51 H51 109.8 . . ?
N3 C51 C52 103.2(2) . . ?
C51 C52 H52 108.6 . . ?
C53 C52 C51 105.8(3) . . ?
C53 C52 H52 108.6 . . ?
C73 C52 C51 111.7(3) . . ?
C73 C52 H52 108.6 . . ?
C73 C52 C53 113.3(3) . . ?
C52 C53 C72 110.4(3) . . ?
C54 C53 C52 113.6(3) . . ?
C54 C53 C72 103.4(2) . . ?
C54 C53 C79 115.5(3) . . ?
C79 C53 C52 104.6(3) . . ?
C79 C53 C72 109.4(2) . . ?
O12 C54 C53 118.6(3) . . ?
O12 C54 C55 120.9(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C54 C55 C56 111.4(3) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56 106.7 . . ?
C55 C56 C57 120.3(3) . . ?
C57 C56 H56 106.7 . . ?
C66 C56 C55 112.5(3) . . ?
C66 C56 H56 106.7 . . ?
C66 C56 C57 103.3(3) . . ?
C56 C57 H57 110.7 . . ?
C56 C57 C82 102.0(3) . . ?
C58 C57 C56 114.5(3) . . ?
C58 C57 H57 110.7 . . ?
C58 C57 C82 107.9(3) . . ?
C82 C57 H57 110.7 . . ?
O10 C58 C57 120.0(3) . . ?
O10 C58 C59 117.5(3) . . ?
C57 C58 C59 122.4(3) . . ?
C58 C59 C60 110.0(3) . . ?
C58 C59 C89 105.3(3) . . ?
C60 C59 C89 110.7(3) . . ?
C65 C59 C58 115.5(3) . . ?
C65 C59 C60 104.4(3) . . ?
C65 C59 C89 111.0(3) . . ?
C59 C60 H60 108.6 . . ?
C59 C60 C61 106.0(3) . . ?
C61 C60 H60 108.6 . . ?
C92 C60 C59 112.9(3) . . ?
C92 C60 H60 108.6 . . ?
C92 C60 C61 112.0(3) . . ?
C78 C61 C60 113.3(3) . . ?
C78 C61 H61 109.3 . . ?
C60 C61 H61 109.3 . . ?
N4 C61 C78 112.0(3) . . ?
N4 C61 C60 103.6(3) . . ?
N4 C61 H61 109.3 . . ?
C78 C62 H62 108.1 . . ?
C63 C62 C78 112.0(3) . . ?
C63 C62 H62 108.1 . . ?
C97 C62 C78 109.2(3) . . ?
C97 C62 H62 108.1 . . ?
C97 C62 C63 111.1(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 N4 H4A 121.9 . . ?
C65 N4 C61 116.2(3) . . ?
C65 N4 H4A 121.9 . . ?
O9 C65 C59 125.8(3) . . ?
O9 C65 N4 124.6(3) . . ?
N4 C65 C59 109.5(3) . . ?
O14 C66 C56 103.5(3) . . ?
O14 C66 H66 109.1 . . ?
O14 C66 C67 109.3(3) . . ?
C56 C66 H66 109.1 . . ?
C67 C66 C56 116.3(3) . . ?
C67 C66 H66 109.1 . . ?
O11 C67 C66 109.2(3) . . ?
O11 C67 H67 106.7 . . ?
O11 C67 C68 111.5(3) . . ?
C66 C67 H67 106.7 . . ?
C66 C67 C68 115.4(3) . . ?
C68 C67 H67 106.7 . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
C67 C68 C69 115.3(3) . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 108.5 . . ?
C68 C69 H69B 108.5 . . ?
H69A C69 H69B 107.5 . . ?
C70 C69 C68 115.3(3) . . ?
C70 C69 H69A 108.5 . . ?
C70 C69 H69B 108.5 . . ?
C71 C70 C69 120.3(3) . . ?
C71 C70 C81 125.3(3) . . ?
C81 C70 C69 114.4(3) . . ?
C70 C71 H71 116.6 . . ?
C70 C71 C72 126.7(3) . . ?
C72 C71 H71 116.6 . . ?
C53 C72 H72 107.2 . . ?
C71 C72 C53 113.6(3) . . ?
C71 C72 H72 107.2 . . ?
C71 C72 C77 114.1(3) . . ?
C77 C72 C53 107.1(3) . . ?
C77 C72 H72 107.2 . . ?
C52 C73 H73 106.7 . . ?
C74 C73 C52 112.7(3) . . ?
C74 C73 H73 106.7 . . ?
C75 C73 C52 108.5(3) . . ?
C75 C73 H73 106.7 . . ?
C75 C73 C74 115.0(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C73 120.5(3) . . ?
C77 C75 C73 116.4(3) . . ?
C77 C75 C76 123.0(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77 120.7 . . ?
C75 C77 C72 118.6(3) . . ?
C75 C77 H77 120.7 . . ?
C51 N3 H3 121.8 . . ?
C79 N3 C51 116.3(3) . . ?
C79 N3 H3 121.8 . . ?
O13 C79 C53 126.5(3) . . ?
O13 C79 N3 124.8(3) . . ?
N3 C79 C53 108.7(3) . . ?
C49 C80 H80A 109.5 . . ?
C49 C80 H80B 109.5 . . ?
C49 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C70 C81 H81A 109.5 . . ?
C70 C81 H81B 109.5 . . ?
C70 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O14 C82 C57 106.8(3) . . ?
O14 C82 H82 108.7 . . ?
O14 C82 C83 109.6(3) . . ?
C57 C82 H82 108.7 . . ?
C83 C82 C57 114.3(3) . . ?
C83 C82 H82 108.7 . . ?
C82 C83 H83 107.4 . . ?
C82 C83 C84 113.8(3) . . ?
C84 C83 H83 107.4 . . ?
O16 C83 C82 110.9(3) . . ?
O16 C83 H83 107.4 . . ?
O16 C83 C84 109.7(3) . . ?
O15 C84 C83 110.5(3) . . ?
O15 C84 H84 106.1 . . ?
O15 C84 C85 111.4(4) . . ?
C83 C84 H84 106.1 . . ?
C85 C84 C83 116.0(3) . . ?
C85 C84 H84 106.1 . . ?
C84 C85 H85A 108.6 . . ?
C84 C85 H85B 108.6 . . ?
C84 C85 C86 114.7(3) . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 H85A 108.6 . . ?
C86 C85 H85B 108.6 . . ?
C85 C86 H86A 108.4 . . ?
C85 C86 H86B 108.4 . . ?
H86A C86 H86B 107.5 . . ?
C87 C86 C85 115.4(3) . . ?
C87 C86 H86A 108.4 . . ?
C87 C86 H86B 108.4 . . ?
C88 C87 C86 120.7(4) . . ?
C88 C87 C95 124.5(4) . . ?
C95 C87 C86 114.8(3) . . ?
C87 C88 H88 116.9 . . ?
C87 C88 C89 126.2(3) . . ?
C89 C88 H88 116.9 . . ?
C59 C89 H89 106.5 . . ?
C88 C89 C59 113.0(3) . . ?
C88 C89 H89 106.5 . . ?
C90 C89 C59 108.6(3) . . ?
C90 C89 C88 115.1(3) . . ?
C90 C89 H89 106.5 . . ?
C89 C90 H90 120.5 . . ?
C91 C90 C89 119.1(3) . . ?
C91 C90 H90 120.5 . . ?
C90 C91 C92 115.6(3) . . ?
C90 C91 C94 123.6(4) . . ?
C94 C91 C92 120.8(3) . . ?
C60 C92 H92 107.1 . . ?
C91 C92 C60 109.0(3) . . ?
C91 C92 H92 107.1 . . ?
C91 C92 C93 115.1(3) . . ?
C93 C92 C60 111.2(3) . . ?
C93 C92 H92 107.1 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C87 C95 H95A 109.5 . . ?
C87 C95 H95B 109.5 . . ?
C87 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 O16 H16A 109.5 . . ?
C62 C97 H97A 109.5 . . ?
C62 C97 H97B 109.5 . . ?
C62 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
H4SA O4S H4SB 100(4) . . ?
C3S O3S H3S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
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 H1 0.8800 . ?
N1 C64 1.328(4) . ?
N1 C4 1.454(4) . ?
O2 C19 1.437(4) . ?
O2 C20 1.427(4) . ?
O3 C11 1.216(4) . ?
O4 C21 1.235(4) . ?
O5 H5 0.8400 . ?
O5 C32 1.431(4) . ?
O6 H6 0.8400 . ?
O6 C35 1.427(5) . ?
O7 H7 0.8400 . ?
O7 C36 1.433(5) . ?
O8 C7 1.211(4) . ?
O9 C65 1.239(4) . ?
O10 C58 1.207(4) . ?
O11 H11 0.8400 . ?
O11 C67 1.436(4) . ?
O12 C54 1.219(4) . ?
O13 C79 1.230(4) . ?
O14 C66 1.431(4) . ?
O14 C82 1.423(4) . ?
O15 H15 0.8400 . ?
O15 C84 1.430(5) . ?
C64 O1 1.235(4) . ?
C64 C6 1.531(4) . ?
N2 H2 0.8800 . ?
N2 C14 1.462(4) . ?
N2 C21 1.326(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C61 1.527(5) . ?
C78 C62 1.528(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(5) . ?
C2 H2A 1.0000 . ?
C2 C3 1.542(5) . ?
C2 C18 1.528(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.545(4) . ?
C5 H5A 1.0000 . ?
C5 C6 1.564(4) . ?
C5 C45 1.555(4) . ?
C6 C7 1.544(4) . ?
C6 C41 1.591(4) . ?
C7 C8 1.520(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.568(4) . ?
C8 C19 1.567(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.519(4) . ?
C9 C20 1.527(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.505(5) . ?
C11 C12 1.533(4) . ?
C12 C13 1.550(4) . ?
C12 C21 1.536(5) . ?
C12 C27 1.601(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.553(5) . ?
C13 C23 1.545(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.532(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.543(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.522(5) . ?
C16 C22 1.531(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C35 1.531(5) . ?
C20 H20 1.0000 . ?
C20 C32 1.525(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(5) . ?
C23 C25 1.521(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.331(5) . ?
C25 C34 1.502(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.511(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.501(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.331(5) . ?
C29 C30 1.514(5) . ?
C29 C33 1.514(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.541(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.545(5) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.526(5) . ?
C36 H36 1.0000 . ?
C36 C37 1.523(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.556(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.508(5) . ?
C39 C40 1.323(5) . ?
C39 C47 1.515(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.499(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.502(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.331(5) . ?
C43 C44 1.502(5) . ?
C43 C45 1.523(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.526(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.523(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.534(5) . ?
C49 C80 1.515(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.530(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.561(5) . ?
C51 N3 1.456(4) . ?
C52 H52 1.0000 . ?
C52 C53 1.556(4) . ?
C52 C73 1.549(4) . ?
C53 C54 1.529(4) . ?
C53 C72 1.604(4) . ?
C53 C79 1.533(5) . ?
C54 C55 1.507(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.531(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.559(4) . ?
C56 C66 1.525(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.520(4) . ?
C57 C82 1.566(4) . ?
C58 C59 1.545(4) . ?
C59 C60 1.554(4) . ?
C59 C65 1.519(5) . ?
C59 C89 1.591(5) . ?
C60 H60 1.0000 . ?
C60 C61 1.555(4) . ?
C60 C92 1.544(5) . ?
C61 H61 1.0000 . ?
C61 N4 1.452(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.526(5) . ?
C62 C97 1.521(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N4 H4A 0.8800 . ?
N4 C65 1.328(5) . ?
C66 H66 1.0000 . ?
C66 C67 1.524(4) . ?
C67 H67 1.0000 . ?
C67 C68 1.535(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.546(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.510(5) . ?
C70 C71 1.332(5) . ?
C70 C81 1.503(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.501(5) . ?
C72 H72 1.0000 . ?
C72 C77 1.502(4) . ?
C73 H73 1.0000 . ?
C73 C74 1.527(5) . ?
C73 C75 1.518(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.498(5) . ?
C75 C77 1.335(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
N3 H3 0.8800 . ?
N3 C79 1.340(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.528(5) . ?
C83 H83 1.0000 . ?
C83 C84 1.529(5) . ?
C83 O16 1.431(5) . ?
C84 H84 1.0000 . ?
C84 C85 1.527(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.555(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.515(6) . ?
C87 C88 1.337(5) . ?
C87 C95 1.501(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.509(5) . ?
C89 H89 1.0000 . ?
C89 C90 1.502(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.331(5) . ?
C91 C92 1.521(5) . ?
C91 C94 1.501(5) . ?
C92 H92 1.0000 . ?
C92 C93 1.530(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O16 H16A 0.8400 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.432(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S H2S 0.8400 . ?
O2S C2S 1.399(7) . ?
O4S H4SA 0.852(14) . ?
O4S H4SB 0.856(14) . ?
O3S H3S 0.8400 . ?
O3S C3S 1.379(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
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
_geom_hbond_publ_flag
N1 H1 O9 0.88 2.04 2.911(4) 172.3 . yes
O5 H5 O11 0.84 2.02 2.853(4) 174.0 2_655 yes
O6 H6 O3S 0.84 1.97 2.746(7) 152.2 . yes
O7 H7 O2 0.84 2.12 2.833(4) 142.6 . yes
O11 H11 O1S 0.84 1.95 2.781(4) 172.5 2_645 yes
O15 H15 O14 0.84 2.25 2.882(4) 132.5 . yes
O15 H15 O1S 0.84 2.37 3.041(4) 137.5 2_645 yes
N2 H2 O13 0.88 2.01 2.882(4) 171.5 1_656 yes
C78 H78B O12 0.99 2.31 3.275(4) 166.2 . yes
C3 H3B O3 0.99 2.59 3.373(4) 135.8 . yes
C5 H5A O3 1.00 2.66 3.323(4) 124.0 . yes
C8 H8 O1 1.00 2.36 3.051(4) 125.7 . yes
C10 H10A O4 0.99 2.33 3.007(4) 125.1 . yes
C10 H10B O8 0.99 2.24 2.936(4) 126.0 . yes
C35 H35 O1 1.00 2.56 3.325(4) 133.0 . yes
C55 H55A O13 0.99 2.27 3.001(4) 129.4 . yes
C55 H55B O10 0.99 2.28 2.987(4) 127.0 . yes
C57 H57 O9 1.00 2.51 3.145(4) 120.8 . yes
N4 H4A O1 0.88 2.00 2.875(4) 171.1 . yes
N3 H3 O4 0.88 2.07 2.936(4) 166.6 1_454 yes
C83 H83 O9 1.00 2.46 3.259(5) 136.8 . yes
O16 H16A O15 0.84 2.32 2.767(5) 113.4 . yes
O1S H1S O6 0.84 1.95 2.763(4) 162.8 . yes
C1S H1SA O7 0.98 2.58 3.252(5) 126.1 . yes
O2S H2S O5 0.84 1.97 2.764(5) 158.2 . yes
O4S H4SA O16 0.852(14) 2.63(4) 3.055(6) 113(3) . yes
O3S H3S O4S 0.84 2.11 2.809(8) 140.2 . yes
C3S H3SA O12 0.98 2.43 3.286(12) 146.2 . yes
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
N1 C64 C6 C5 2.5(3) . . . . ?
N1 C64 C6 C7 124.7(3) . . . . ?
N1 C64 C6 C41 -116.3(3) . . . . ?
N1 C4 C5 C6 11.0(3) . . . . ?
N1 C4 C5 C45 134.1(3) . . . . ?
O2 C19 C35 O6 48.5(4) . . . . ?
O2 C19 C35 C36 -72.3(4) . . . . ?
O2 C20 C32 O5 67.6(3) . . . . ?
O2 C20 C32 C31 -60.9(4) . . . . ?
O3 C11 C12 C13 -32.9(4) . . . . ?
O3 C11 C12 C21 -152.6(3) . . . . ?
O3 C11 C12 C27 86.3(3) . . . . ?
O6 C35 C36 O7 -61.8(4) . . . . ?
O6 C35 C36 C37 171.5(3) . . . . ?
O7 C36 C37 C38 176.3(3) . . . . ?
O8 C7 C8 C9 46.1(4) . . . . ?
O8 C7 C8 C19 -68.1(4) . . . . ?
O10 C58 C59 C60 -58.9(4) . . . . ?
O10 C58 C59 C65 -176.7(3) . . . . ?
O10 C58 C59 C89 60.4(4) . . . . ?
O11 C67 C68 C69 119.7(3) . . . . ?
O12 C54 C55 C56 -36.3(4) . . . . ?
O14 C66 C67 O11 72.8(3) . . . . ?
O14 C66 C67 C68 -53.7(4) . . . . ?
O14 C82 C83 C84 -66.0(4) . . . . ?
O14 C82 C83 O16 58.3(4) . . . . ?
O15 C84 C85 C86 177.0(3) . . . . ?
C64 N1 C4 C3 -137.0(3) . . . . ?
C64 N1 C4 C5 -10.4(4) . . . . ?
C64 C6 C7 O8 -176.5(3) . . . . ?
C64 C6 C7 C8 5.9(4) . . . . ?
C64 C6 C41 C40 -56.6(4) . . . . ?
C64 C6 C41 C42 73.6(3) . . . . ?
O1 C64 C6 C5 -177.5(3) . . . . ?
O1 C64 C6 C7 -55.3(4) . . . . ?
O1 C64 C6 C41 63.7(4) . . . . ?
N2 C14 C15 C16 -61.5(4) . . . . ?
C78 C61 N4 C65 -128.4(3) . . . . ?
C1 C2 C3 C4 165.9(3) . . . . ?
C2 C3 C4 N1 -75.1(3) . . . . ?
C2 C3 C4 C5 165.9(3) . . . . ?
C3 C4 C5 C6 133.9(3) . . . . ?
C3 C4 C5 C45 -103.0(3) . . . . ?
C4 N1 C64 O1 -174.8(3) . . . . ?
C4 N1 C64 C6 5.1(4) . . . . ?
C4 C5 C6 C64 -8.4(3) . . . . ?
C4 C5 C6 C7 -132.7(3) . . . . ?
C4 C5 C6 C41 111.3(3) . . . . ?
C4 C5 C45 C43 -64.0(3) . . . . ?
C4 C5 C45 C46 62.8(3) . . . . ?
C5 C6 C7 O8 -58.7(4) . . . . ?
C5 C6 C7 C8 123.6(3) . . . . ?
C5 C6 C41 C40 -171.3(3) . . . . ?
C5 C6 C41 C42 -41.2(4) . . . . ?
C6 C5 C45 C43 54.5(4) . . . . ?
C6 C5 C45 C46 -178.6(3) . . . . ?
C6 C7 C8 C9 -136.3(3) . . . . ?
C6 C7 C8 C19 109.5(3) . . . . ?
C6 C41 C42 C43 52.2(4) . . . . ?
C7 C6 C41 C40 68.4(3) . . . . ?
C7 C6 C41 C42 -161.4(3) . . . . ?
C7 C8 C9 C10 16.1(4) . . . . ?
C7 C8 C9 C20 -110.7(3) . . . . ?
C7 C8 C19 O2 137.8(3) . . . . ?
C7 C8 C19 C35 -102.6(3) . . . . ?
C8 C9 C10 C11 74.4(4) . . . . ?
C8 C9 C20 O2 -29.9(3) . . . . ?
C8 C9 C20 C32 -150.9(3) . . . . ?
C8 C19 C35 O6 -70.0(4) . . . . ?
C8 C19 C35 C36 169.2(3) . . . . ?
C9 C8 C19 O2 16.3(3) . . . . ?
C9 C8 C19 C35 135.9(3) . . . . ?
C9 C10 C11 O3 -36.3(4) . . . . ?
C9 C10 C11 C12 138.3(3) . . . . ?
C9 C20 C32 O5 -174.3(3) . . . . ?
C9 C20 C32 C31 57.2(4) . . . . ?
C10 C9 C20 O2 -161.4(3) . . . . ?
C10 C9 C20 C32 77.6(3) . . . . ?
C10 C11 C12 C13 152.5(3) . . . . ?
C10 C11 C12 C21 32.8(4) . . . . ?
C10 C11 C12 C27 -88.3(3) . . . . ?
C11 C12 C13 C14 -118.5(3) . . . . ?
C11 C12 C13 C23 117.6(3) . . . . ?
C11 C12 C21 O4 -56.0(4) . . . . ?
C11 C12 C21 N2 125.0(3) . . . . ?
C11 C12 C27 C26 -171.5(3) . . . . ?
C11 C12 C27 C28 59.6(3) . . . . ?
C12 C13 C14 N2 -12.4(3) . . . . ?
C12 C13 C14 C15 107.1(3) . . . . ?
C12 C13 C23 C24 178.0(3) . . . . ?
C12 C13 C23 C25 48.4(4) . . . . ?
C12 C27 C28 C29 -120.5(3) . . . . ?
C13 C12 C21 O4 179.8(3) . . . . ?
C13 C12 C21 N2 0.9(3) . . . . ?
C13 C12 C27 C26 -50.8(3) . . . . ?
C13 C12 C27 C28 -179.7(3) . . . . ?
C13 C14 C15 C16 -176.2(3) . . . . ?
C13 C23 C25 C26 -51.7(4) . . . . ?
C13 C23 C25 C34 128.4(3) . . . . ?
C14 N2 C21 O4 171.0(3) . . . . ?
C14 N2 C21 C12 -10.0(4) . . . . ?
C14 C13 C23 C24 58.0(4) . . . . ?
C14 C13 C23 C25 -71.7(4) . . . . ?
C14 C15 C16 C17 172.4(3) . . . . ?
C14 C15 C16 C22 -63.6(4) . . . . ?
C18 C2 C3 C4 -72.1(4) . . . . ?
C19 O2 C20 C9 41.9(3) . . . . ?
C19 O2 C20 C32 166.0(3) . . . . ?
C19 C8 C9 C10 134.7(3) . . . . ?
C19 C8 C9 C20 8.0(3) . . . . ?
C19 C35 C36 O7 61.0(4) . . . . ?
C19 C35 C36 C37 -65.7(4) . . . . ?
C20 O2 C19 C8 -36.5(3) . . . . ?
C20 O2 C19 C35 -160.5(3) . . . . ?
C20 C9 C10 C11 -162.6(3) . . . . ?
C21 N2 C14 C13 14.5(4) . . . . ?
C21 N2 C14 C15 -105.9(3) . . . . ?
C21 C12 C13 C14 7.4(3) . . . . ?
C21 C12 C13 C23 -116.4(3) . . . . ?
C21 C12 C27 C26 64.1(3) . . . . ?
C21 C12 C27 C28 -64.8(4) . . . . ?
C23 C13 C14 N2 111.6(3) . . . . ?
C23 C13 C14 C15 -128.9(3) . . . . ?
C23 C25 C26 C27 -1.4(5) . . . . ?
C24 C23 C25 C26 -178.9(3) . . . . ?
C24 C23 C25 C34 1.1(5) . . . . ?
C25 C26 C27 C12 53.6(4) . . . . ?
C25 C26 C27 C28 -177.4(3) . . . . ?
C26 C27 C28 C29 114.5(4) . . . . ?
C27 C12 C13 C14 126.2(3) . . . . ?
C27 C12 C13 C23 2.3(4) . . . . ?
C27 C12 C21 O4 61.3(4) . . . . ?
C27 C12 C21 N2 -117.6(3) . . . . ?
C27 C28 C29 C30 177.0(3) . . . . ?
C27 C28 C29 C33 -3.5(5) . . . . ?
C28 C29 C30 C31 -105.8(4) . . . . ?
C29 C30 C31 C32 81.8(4) . . . . ?
C30 C31 C32 O5 113.1(3) . . . . ?
C30 C31 C32 C20 -119.5(3) . . . . ?
C33 C29 C30 C31 74.6(4) . . . . ?
C34 C25 C26 C27 178.5(3) . . . . ?
C35 C36 C37 C38 -55.1(5) . . . . ?
C36 C37 C38 C39 93.3(4) . . . . ?
C37 C38 C39 C40 -111.7(4) . . . . ?
C37 C38 C39 C47 67.3(5) . . . . ?
C38 C39 C40 C41 173.8(3) . . . . ?
C39 C40 C41 C6 -118.4(4) . . . . ?
C39 C40 C41 C42 114.4(4) . . . . ?
C40 C41 C42 C43 -179.2(3) . . . . ?
C41 C6 C7 O8 60.6(4) . . . . ?
C41 C6 C7 C8 -117.1(3) . . . . ?
C41 C42 C43 C44 177.0(3) . . . . ?
C41 C42 C43 C45 -4.3(4) . . . . ?
C42 C43 C45 C5 -49.5(4) . . . . ?
C42 C43 C45 C46 -173.4(3) . . . . ?
C44 C43 C45 C5 129.2(3) . . . . ?
C44 C43 C45 C46 5.3(4) . . . . ?
C45 C5 C6 C64 -129.3(3) . . . . ?
C45 C5 C6 C7 106.3(3) . . . . ?
C45 C5 C6 C41 -9.6(4) . . . . ?
C47 C39 C40 C41 -5.1(6) . . . . ?
C48 C49 C50 C51 172.0(3) . . . . ?
C49 C50 C51 C52 -178.0(3) . . . . ?
C49 C50 C51 N3 -62.5(4) . . . . ?
C50 C51 C52 C53 109.0(3) . . . . ?
C50 C51 C52 C73 -127.3(3) . . . . ?
C50 C51 N3 C79 -109.5(3) . . . . ?
C51 C52 C53 C54 -118.6(3) . . . . ?
C51 C52 C53 C72 125.8(3) . . . . ?
C51 C52 C53 C79 8.2(3) . . . . ?
C51 C52 C73 C74 56.5(4) . . . . ?
C51 C52 C73 C75 -72.0(3) . . . . ?
C51 N3 C79 O13 174.2(3) . . . . ?
C51 N3 C79 C53 -6.6(4) . . . . ?
C52 C51 N3 C79 11.7(4) . . . . ?
C52 C53 C54 O12 -37.9(4) . . . . ?
C52 C53 C54 C55 147.1(3) . . . . ?
C52 C53 C72 C71 -177.9(3) . . . . ?
C52 C53 C72 C77 -51.1(3) . . . . ?
C52 C53 C79 O13 177.6(3) . . . . ?
C52 C53 C79 N3 -1.6(3) . . . . ?
C52 C73 C75 C76 124.2(3) . . . . ?
C52 C73 C75 C77 -53.0(4) . . . . ?
C53 C52 C73 C74 176.0(3) . . . . ?
C53 C52 C73 C75 47.5(3) . . . . ?
C53 C54 C55 C56 138.6(3) . . . . ?
C53 C72 C77 C75 52.0(4) . . . . ?
C54 C53 C72 C71 60.2(3) . . . . ?
C54 C53 C72 C77 -172.9(3) . . . . ?
C54 C53 C79 O13 -56.8(4) . . . . ?
C54 C53 C79 N3 124.0(3) . . . . ?
C54 C55 C56 C57 78.7(4) . . . . ?
C54 C55 C56 C66 -159.3(3) . . . . ?
C55 C56 C57 C58 25.7(4) . . . . ?
C55 C56 C57 C82 141.9(3) . . . . ?
C55 C56 C66 O14 -167.7(2) . . . . ?
C55 C56 C66 C67 72.4(4) . . . . ?
C56 C57 C58 O10 40.6(4) . . . . ?
C56 C57 C58 C59 -141.5(3) . . . . ?
C56 C57 C82 O14 10.3(3) . . . . ?
C56 C57 C82 C83 131.6(3) . . . . ?
C56 C66 C67 O11 -170.5(3) . . . . ?
C56 C66 C67 C68 63.0(4) . . . . ?
C57 C56 C66 O14 -36.5(3) . . . . ?
C57 C56 C66 C67 -156.4(3) . . . . ?
C57 C58 C59 C60 123.2(3) . . . . ?
C57 C58 C59 C65 5.4(4) . . . . ?
C57 C58 C59 C89 -117.5(3) . . . . ?
C57 C82 C83 C84 174.2(3) . . . . ?
C57 C82 C83 O16 -61.5(4) . . . . ?
C58 C57 C82 O14 131.2(3) . . . . ?
C58 C57 C82 C83 -107.4(3) . . . . ?
C58 C59 C60 C61 -125.4(3) . . . . ?
C58 C59 C60 C92 111.6(3) . . . . ?
C58 C59 C65 O9 -61.8(4) . . . . ?
C58 C59 C65 N4 118.2(3) . . . . ?
C58 C59 C89 C88 66.7(3) . . . . ?
C58 C59 C89 C90 -164.3(3) . . . . ?
C59 C60 C61 C78 125.3(3) . . . . ?
C59 C60 C61 N4 3.8(3) . . . . ?
C59 C60 C92 C91 52.0(4) . . . . ?
C59 C60 C92 C93 180.0(3) . . . . ?
C59 C89 C90 C91 53.1(4) . . . . ?
C60 C59 C65 O9 177.4(3) . . . . ?
C60 C59 C65 N4 -2.6(3) . . . . ?
C60 C59 C89 C88 -174.5(3) . . . . ?
C60 C59 C89 C90 -45.5(4) . . . . ?
C60 C61 N4 C65 -6.1(4) . . . . ?
C61 C78 C62 C63 -66.1(4) . . . . ?
C61 C78 C62 C97 170.4(3) . . . . ?
C61 C60 C92 C91 -67.6(4) . . . . ?
C61 C60 C92 C93 60.3(4) . . . . ?
C61 N4 C65 O9 -174.3(3) . . . . ?
C61 N4 C65 C59 5.7(4) . . . . ?
C62 C78 C61 C60 -176.2(3) . . . . ?
C62 C78 C61 N4 -59.6(4) . . . . ?
C65 C59 C60 C61 -0.9(3) . . . . ?
C65 C59 C60 C92 -123.9(3) . . . . ?
C65 C59 C89 C88 -59.0(4) . . . . ?
C65 C59 C89 C90 69.9(3) . . . . ?
C66 O14 C82 C57 -34.4(3) . . . . ?
C66 O14 C82 C83 -158.6(3) . . . . ?
C66 C56 C57 C58 -100.7(3) . . . . ?
C66 C56 C57 C82 15.6(3) . . . . ?
C66 C67 C68 C69 -114.9(3) . . . . ?
C67 C68 C69 C70 75.0(4) . . . . ?
C68 C69 C70 C71 -107.1(4) . . . . ?
C68 C69 C70 C81 74.0(4) . . . . ?
C69 C70 C71 C72 178.9(3) . . . . ?
C70 C71 C72 C53 -116.6(4) . . . . ?
C70 C71 C72 C77 120.4(4) . . . . ?
C71 C72 C77 C75 178.6(3) . . . . ?
C72 C53 C54 O12 81.8(3) . . . . ?
C72 C53 C54 C55 -93.1(3) . . . . ?
C72 C53 C79 O13 59.3(4) . . . . ?
C72 C53 C79 N3 -119.8(3) . . . . ?
C73 C52 C53 C54 118.6(3) . . . . ?
C73 C52 C53 C72 3.0(4) . . . . ?
C73 C52 C53 C79 -114.6(3) . . . . ?
C73 C75 C77 C72 1.1(4) . . . . ?
C74 C73 C75 C76 -3.1(4) . . . . ?
C74 C73 C75 C77 179.8(3) . . . . ?
C76 C75 C77 C72 -176.0(3) . . . . ?
N3 C51 C52 C53 -11.5(3) . . . . ?
N3 C51 C52 C73 112.3(3) . . . . ?
C79 C53 C54 O12 -158.7(3) . . . . ?
C79 C53 C54 C55 26.3(4) . . . . ?
C79 C53 C72 C71 -63.4(3) . . . . ?
C79 C53 C72 C77 63.5(3) . . . . ?
C80 C49 C50 C51 -65.8(4) . . . . ?
C81 C70 C71 C72 -2.3(5) . . . . ?
C82 O14 C66 C56 44.7(3) . . . . ?
C82 O14 C66 C67 169.2(3) . . . . ?
C82 C57 C58 O10 -72.2(4) . . . . ?
C82 C57 C58 C59 105.7(3) . . . . ?
C82 C83 C84 O15 73.8(4) . . . . ?
C82 C83 C84 C85 -54.3(4) . . . . ?
C83 C84 C85 C86 -55.4(5) . . . . ?
C84 C85 C86 C87 87.6(5) . . . . ?
C85 C86 C87 C88 -116.3(4) . . . . ?
C85 C86 C87 C95 63.5(5) . . . . ?
C86 C87 C88 C89 175.1(3) . . . . ?
C87 C88 C89 C59 -107.0(4) . . . . ?
C87 C88 C89 C90 127.5(4) . . . . ?
C88 C89 C90 C91 -179.1(3) . . . . ?
C89 C59 C60 C61 118.6(3) . . . . ?
C89 C59 C60 C92 -4.4(4) . . . . ?
C89 C59 C65 O9 58.1(4) . . . . ?
C89 C59 C65 N4 -121.9(3) . . . . ?
C89 C90 C91 C92 -3.5(5) . . . . ?
C89 C90 C91 C94 177.0(3) . . . . ?
C90 C91 C92 C60 -50.5(4) . . . . ?
C90 C91 C92 C93 -176.2(3) . . . . ?
C92 C60 C61 C78 -111.2(3) . . . . ?
C92 C60 C61 N4 127.3(3) . . . . ?
C94 C91 C92 C60 129.0(3) . . . . ?
C94 C91 C92 C93 3.3(5) . . . . ?
C95 C87 C88 C89 -4.7(6) . . . . ?
O16 C83 C84 O15 -51.1(4) . . . . ?
O16 C83 C84 C85 -179.2(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(16)
2 0.07(16)
