#------------------------------------------------------------------------------
#$Date: 2015-09-24 14:30:16 +0300 (Thu, 24 Sep 2015) $
#$Revision: 158281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117837.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_7117837
loop_
_publ_author_name
'Ping Li'
'Josef M. Maier'
'Jungwun Hwang'
'Mark D. Smith'
'Jeanette A. Krause'
'Brian T. Mullis'
'Sharon M. S. Strickland'
'Ken D. Shimizu'
_publ_section_title
;
 Solvent-induced reversible solid-state colour change of an intramolecular
 charge-transfer complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              14809
_journal_paper_doi               10.1039/C5cc06140G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H54 N2 O8, 2(C2 H5 N O2)'
_chemical_formula_sum            'C76 H64 N4 O12'
_chemical_formula_weight         1225.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-12 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                115.858(3)
_cell_angle_beta                 90.538(4)
_cell_angle_gamma                92.053(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3369(14)
_cell_length_b                   17.1080(18)
_cell_length_c                   18.463(2)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.382
_cell_measurement_theta_min      2.352
_cell_volume                     2935.1(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9684
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.300
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.862013
_exptl_absorpt_correction_T_min  0.506782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1463 before and 0.1182 after correction.
 The Ratio of minimum to maximum transmission is 0.5879.
 The λ/2 correction factor is Not present
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0765
_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)+(0.1103P)²+3.5961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                7851
_reflns_number_total             9684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06140g2.cif.txt
_cod_data_source_block           twin5a
_cod_database_code               7117837
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5220(19) 0.4780(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C32B, C32D}
{C32A, C32C}
4. Restrained distances
 H11A-H35A
 2.1 with sigma of 0.015
 C32B-C33B \\sim C32B-C34B \\sim C32B-C35B \\sim C32D-C33D \\sim C32D-C34D
\\sim C32D-C35D
 with sigma of 0.015
 C35B-C36B \\sim C35D-C36D
 with sigma of 0.015
 C32B-C36B \\sim C32D-C36D
 with sigma of 0.015
 C33B-C34B \\sim C34B-C35B \\sim C35B-C33B \\sim C33D-C34D \\sim C34D-C35D
\\sim C35D-C33D
 with sigma of 0.02
 C32A-C35C \\sim C32A-C33C \\sim C32A-C35A \\sim C32C-C33A \\sim C32C-C34A
\\sim C32C-C34C
 with sigma of 0.015
 C35C-C33C \\sim C33C-C35A \\sim C35A-C35C \\sim C33A-C34A \\sim C34A-C34C
\\sim C34C-C33A
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C8A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(C35B) = Uiso(C35D)
Uiso(C36B) = Uiso(C36D)
Uiso(C32B) = Uiso(C32D)
Uiso(C34B) = Uiso(C34D)
Uiso(C33B) = Uiso(C33D)
Uiso(C32A) = Uiso(C32C)
Uiso(C35A) = Uiso(C34C)
Uiso(C34A) = Uiso(C33C)
6. Rigid body (RIGU) restrains
 C13B, C8B, C9B, N1B, C5B, C4B, C1B, C2B, C3B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Sof(C32D)=Sof(C33D)=Sof(H33J)=Sof(H33K)=Sof(H33L)=Sof(C34D)=Sof(H34J)=
 Sof(H34K)=Sof(H34L)=Sof(C35D)=Sof(H35G)=Sof(H35H)=Sof(C36D)=Sof(H36J)=
 Sof(H36K)=Sof(H36L)=1-FVAR(1)
 Sof(C32B)=Sof(C33B)=Sof(H33G)=Sof(H33H)=Sof(H33I)=Sof(C34B)=Sof(H34G)=
 Sof(H34H)=Sof(H34I)=Sof(C35B)=Sof(H35E)=Sof(H35F)=Sof(C36B)=Sof(H36G)=
 Sof(H36H)=Sof(H36I)=FVAR(1)
 Sof(C32C)=Sof(C33C)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34C)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35C)=Sof(H35C)=Sof(H35D)=Sof(C36C)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=FVAR(2)
8.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C35A(H35A,H35B), C35C(H35C,H35D), C15B(H15C,H15D), C35B(H35E,
 H35F), C35D(H35G,H35H), C3S(H3SA,H3SB), C1S(H1SA,H1SB)
8.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C10A(H10A), C11A(H11A), C13A(H13A), C18A(H18A),
 C19A(H19A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A),
 C30A(H30A), C31A(H31A), C6B(H6B), C7B(H7B), C10B(H10B), C11B(H11B), C13B(H13B),
  C18B(H18B), C19B(H19B), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C30B(H30B), C31B(H31B)
8.c Idealised Me refined with riding coordinates:
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C36A(H36A,H36B,H36C), C33C(H33D,
 H33E,H33F), C34C(H34D,H34E,H34F), C36C(H36D,H36E,H36F), C33B(H33G,H33H,H33I),
 C34B(H34G,H34H,H34I), C36B(H36G,H36H,H36I), C33D(H33J,H33K,H33L), C34D(H34J,
 H34K,H34L), C36D(H36J,H36K,H36L)
8.d Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1A C 0.0561(5) 0.1928(3) 0.0300(3) 0.0152(10) Uani 1 1 d . . . . .
C2A C 0.0335(4) 0.1196(3) 0.0510(3) 0.0119(9) Uani 1 1 d . . . . .
C3A C 0.0094(4) 0.0346(3) -0.0105(3) 0.0120(10) Uani 1 1 d . . . . .
C4A C 0.0078(5) 0.0173(3) -0.0927(3) 0.0151(10) Uani 1 1 d . . . . .
C5A C 0.0341(5) 0.0897(3) -0.1155(3) 0.0159(10) Uani 1 1 d . . . . .
C6A C 0.0373(5) 0.1348(3) 0.1304(3) 0.0132(10) Uani 1 1 d . . . . .
H6A H 0.0538 0.1921 0.1713 0.016 Uiso 1 1 calc R . . . .
C7A C -0.0168(5) -0.0660(3) -0.1512(3) 0.0170(11) Uani 1 1 d . . . . .
H7A H -0.0200 -0.0770 -0.2063 0.020 Uiso 1 1 calc R . . . .
C8A C 0.0776(5) 0.2448(3) -0.0725(3) 0.0170(11) Uani 1 1 d . U . . .
C9A C -0.0173(5) 0.3038(3) -0.0579(3) 0.0169(10) Uani 1 1 d . . . . .
C10A C 0.0029(5) 0.3749(3) -0.0745(3) 0.0251(12) Uani 1 1 d . . . . .
H10A H -0.0621 0.4161 -0.0639 0.030 Uiso 1 1 calc R . . . .
C11A C 0.1184(5) 0.3848(3) -0.1066(3) 0.0231(11) Uani 1 1 d . . . . .
H11A H 0.1327 0.4341 -0.1170 0.028 Uiso 1 1 calc DR . . . .
C12A C 0.2160(5) 0.3245(3) -0.1246(3) 0.0223(11) Uani 1 1 d . . . . .
C13A C 0.1923(5) 0.2544(3) -0.1061(3) 0.0177(10) Uani 1 1 d . . . . .
H13A H 0.2564 0.2125 -0.1168 0.021 Uiso 1 1 calc R . . . .
C14A C -0.1829(5) 0.3439(3) 0.0393(3) 0.0226(12) Uani 1 1 d . . . . .
C15A C -0.3140(5) 0.3118(3) 0.0508(3) 0.0249(12) Uani 1 1 d . . . . .
H15A H -0.3709 0.3023 0.0040 0.030 Uiso 1 1 calc R . . . .
H15B H -0.3519 0.3572 0.0994 0.030 Uiso 1 1 calc R . . . .
C16A C -0.3122(5) 0.2285(3) 0.0601(3) 0.0174(10) Uani 1 1 d . . . . .
C17A C -0.3239(5) 0.1455(3) -0.0060(3) 0.0168(10) Uani 1 1 d . . . . .
C18A C -0.3336(5) 0.1321(3) -0.0884(3) 0.0217(11) Uani 1 1 d . . . . .
H18A H -0.3296 0.1810 -0.1000 0.026 Uiso 1 1 calc R . . . .
C19A C -0.3481(5) 0.0522(3) -0.1492(3) 0.0231(11) Uani 1 1 d . . . . .
H19A H -0.3538 0.0462 -0.2028 0.028 Uiso 1 1 calc R . . . .
C20A C -0.3552(5) -0.0241(3) -0.1362(3) 0.0201(11) Uani 1 1 d . . . . .
C21A C -0.3426(5) -0.0144(3) -0.0562(3) 0.0166(10) Uani 1 1 d . . . . .
C22A C -0.3265(5) 0.0705(3) 0.0085(3) 0.0167(10) Uani 1 1 d . . . . .
C23A C -0.3155(5) 0.0797(3) 0.0889(3) 0.0190(11) Uani 1 1 d . . . . .
C24A C -0.3017(5) 0.1617(3) 0.1515(3) 0.0202(11) Uani 1 1 d . . . . .
H24A H -0.2914 0.1683 0.2051 0.024 Uiso 1 1 calc R . . . .
C25A C -0.3027(5) 0.2344(3) 0.1373(3) 0.0206(11) Uani 1 1 d . . . . .
H25A H -0.2966 0.2903 0.1818 0.025 Uiso 1 1 calc R . . . .
C26A C -0.3734(5) -0.1077(3) -0.1989(3) 0.0265(12) Uani 1 1 d . . . . .
H26A H -0.3812 -0.1152 -0.2529 0.032 Uiso 1 1 calc R . . . .
C27A C -0.3802(5) -0.1800(3) -0.1830(3) 0.0294(13) Uani 1 1 d . . . . .
H27A H -0.3923 -0.2365 -0.2263 0.035 Uiso 1 1 calc R . . . .
C28A C -0.3696(5) -0.1705(3) -0.1052(3) 0.0268(12) Uani 1 1 d . . . . .
H28A H -0.3744 -0.2205 -0.0953 0.032 Uiso 1 1 calc R . . . .
C29A C -0.3520(5) -0.0884(3) -0.0408(3) 0.0205(11) Uani 1 1 d . . . . .
C30A C -0.3412(5) -0.0760(3) 0.0410(3) 0.0234(12) Uani 1 1 d . . . . .
H30A H -0.3471 -0.1253 0.0520 0.028 Uiso 1 1 calc R . . . .
C31A C -0.3234(5) 0.0019(3) 0.1013(3) 0.0235(12) Uani 1 1 d . . . . .
H31A H -0.3156 0.0071 0.1545 0.028 Uiso 1 1 calc R . . . .
C32A C 0.3399(5) 0.3324(3) -0.1667(3) 0.0257(12) Uiso 0.508(10) 1 d D . P A 1
C33A C 0.4484(11) 0.2767(8) -0.1543(8) 0.038(3) Uiso 0.508(10) 1 d D . P A 1
H33A H 0.4663 0.2967 -0.0966 0.058 Uiso 0.508(10) 1 calc R . P A 1
H33B H 0.5275 0.2833 -0.1803 0.058 Uiso 0.508(10) 1 calc R . P A 1
H33C H 0.4188 0.2153 -0.1784 0.058 Uiso 0.508(10) 1 calc R . P A 1
C34A C 0.3018(13) 0.2879(7) -0.2573(5) 0.0262(16) Uiso 0.508(10) 1 d D . P A 1
H34A H 0.2754 0.2269 -0.2732 0.039 Uiso 0.508(10) 1 calc R . P A 1
H34B H 0.3761 0.2909 -0.2887 0.039 Uiso 0.508(10) 1 calc R . P A 1
H34C H 0.2297 0.3178 -0.2676 0.039 Uiso 0.508(10) 1 calc R . P A 1
C35A C 0.3667(11) 0.4276(5) -0.1573(7) 0.0307(18) Uiso 0.508(10) 1 d D . P A 1
H35A H 0.2870 0.4536 -0.1653 0.037 Uiso 0.508(10) 1 calc DR . P A 1
H35B H 0.4339 0.4302 -0.1941 0.037 Uiso 0.508(10) 1 calc R . P A 1
C36A C 0.4218(13) 0.4758(8) -0.0564(7) 0.042(3) Uiso 0.508(10) 1 d . . P A 1
H36A H 0.3567 0.4653 -0.0231 0.062 Uiso 0.508(10) 1 calc R . P A 1
H36B H 0.4362 0.5385 -0.0382 0.062 Uiso 0.508(10) 1 calc R . P A 1
H36C H 0.5031 0.4504 -0.0517 0.062 Uiso 0.508(10) 1 calc R . P A 1
C32C C 0.3399(5) 0.3324(3) -0.1667(3) 0.0257(12) Uiso 0.492(10) 1 d D . P A 2
C33C C 0.3279(13) 0.2748(7) -0.2579(5) 0.0262(16) Uiso 0.492(10) 1 d D . P A 2
H33D H 0.3163 0.2137 -0.2680 0.039 Uiso 0.492(10) 1 calc R . P A 2
H33E H 0.4066 0.2825 -0.2836 0.039 Uiso 0.492(10) 1 calc R . P A 2
H33F H 0.2530 0.2913 -0.2802 0.039 Uiso 0.492(10) 1 calc R . P A 2
C34C C 0.3904(12) 0.4240(5) -0.1415(7) 0.0307(18) Uiso 0.492(10) 1 d D . P A 2
H34D H 0.3241 0.4570 -0.1529 0.046 Uiso 0.492(10) 1 calc R . P A 2
H34E H 0.4683 0.4238 -0.1714 0.046 Uiso 0.492(10) 1 calc R . P A 2
H34F H 0.4117 0.4512 -0.0836 0.046 Uiso 0.492(10) 1 calc R . P A 2
C35C C 0.4555(10) 0.3105(8) -0.1286(7) 0.028(3) Uiso 0.492(10) 1 d D . P A 2
H35C H 0.4512 0.2473 -0.1439 0.034 Uiso 0.492(10) 1 calc R . P A 2
H35D H 0.4503 0.3414 -0.0693 0.034 Uiso 0.492(10) 1 calc R . P A 2
C36C C 0.5858(13) 0.3349(8) -0.1538(7) 0.041(3) Uiso 0.492(10) 1 d . . P A 2
H36D H 0.5916 0.3048 -0.2125 0.062 Uiso 0.492(10) 1 calc R . P A 2
H36E H 0.6562 0.3176 -0.1287 0.062 Uiso 0.492(10) 1 calc R . P A 2
H36F H 0.5928 0.3978 -0.1362 0.062 Uiso 0.492(10) 1 calc R . P A 2
N1A N 0.0550(4) 0.1728(2) -0.0522(2) 0.0141(8) Uani 1 1 d . . . . .
O1A O 0.0738(4) 0.2673(2) 0.08029(19) 0.0213(8) Uani 1 1 d . . . . .
O2A O 0.0374(4) 0.0781(2) -0.18499(19) 0.0232(8) Uani 1 1 d . . . . .
O3A O -0.1368(3) 0.2866(2) -0.03263(19) 0.0199(7) Uani 1 1 d . . . . .
O4A O -0.1244(4) 0.4094(2) 0.0840(2) 0.0291(9) Uani 1 1 d . . . . .
C1B C 0.5479(5) 0.3072(3) 0.4642(3) 0.0133(9) Uani 1 1 d . U . . .
C2B C 0.5300(4) 0.3825(3) 0.4465(3) 0.0126(9) Uani 1 1 d . U . . .
C3B C 0.5075(4) 0.4640(3) 0.5089(3) 0.0124(9) Uani 1 1 d . U . . .
C4B C 0.5015(5) 0.4777(3) 0.5899(3) 0.0132(9) Uani 1 1 d . U . . .
C5B C 0.5238(5) 0.4044(3) 0.6100(3) 0.0155(9) Uani 1 1 d . U . . .
C6B C 0.5379(5) 0.3713(3) 0.3677(3) 0.0161(10) Uani 1 1 d . . . . .
H6B H 0.5544 0.3158 0.3258 0.019 Uiso 1 1 calc R . . . .
C7B C 0.4785(5) 0.5577(3) 0.6500(3) 0.0125(10) Uani 1 1 d . . . . .
H7B H 0.4735 0.5653 0.7041 0.015 Uiso 1 1 calc R . . . .
C8B C 0.5641(5) 0.2509(3) 0.5640(3) 0.0138(8) Uani 1 1 d . U . . .
C9B C 0.4672(5) 0.1884(3) 0.5460(3) 0.0159(9) Uani 1 1 d . U . . .
C10B C 0.4859(5) 0.1172(3) 0.5616(3) 0.0199(11) Uani 1 1 d . . . . .
H10B H 0.4197 0.0728 0.5486 0.024 Uiso 1 1 calc R . . . .
C11B C 0.6022(5) 0.1117(3) 0.5965(3) 0.0193(11) Uani 1 1 d . . . . .
H11B H 0.6147 0.0628 0.6070 0.023 Uiso 1 1 calc R . . . .
C12B C 0.7016(5) 0.1752(3) 0.6167(3) 0.0156(10) Uani 1 1 d . . . . .
C13B C 0.6795(5) 0.2452(3) 0.5992(3) 0.0171(9) Uani 1 1 d . U . . .
H13B H 0.7453 0.2898 0.6116 0.020 Uiso 1 1 calc R . . . .
C14B C 0.3003(5) 0.1461(3) 0.4440(3) 0.0182(11) Uani 1 1 d . . . . .
C15B C 0.1710(5) 0.1744(3) 0.4293(3) 0.0238(12) Uani 1 1 d . . . . .
H15C H 0.1122 0.1775 0.4724 0.029 Uiso 1 1 calc R . . . .
H15D H 0.1334 0.1301 0.3774 0.029 Uiso 1 1 calc R . . . .
C16B C 0.1782(5) 0.2625(3) 0.4269(3) 0.0212(11) Uani 1 1 d . . . . .
C17B C 0.1699(5) 0.3417(3) 0.4962(3) 0.0155(10) Uani 1 1 d . . . . .
C18B C 0.1571(5) 0.3481(3) 0.5762(3) 0.0210(11) Uani 1 1 d . . . . .
H18B H 0.1566 0.2964 0.5835 0.025 Uiso 1 1 calc R . . . .
C19B C 0.1460(5) 0.4241(3) 0.6402(3) 0.0245(12) Uani 1 1 d . . . . .
H19B H 0.1387 0.4249 0.6918 0.029 Uiso 1 1 calc R . . . .
C20B C 0.1444(5) 0.5047(3) 0.6338(3) 0.0204(11) Uani 1 1 d . . . . .
C21B C 0.1567(5) 0.5012(3) 0.5555(3) 0.0170(10) Uani 1 1 d . . . . .
C22B C 0.1716(5) 0.4207(3) 0.4880(3) 0.0158(10) Uani 1 1 d . . . . .
C23B C 0.1846(5) 0.4190(3) 0.4105(3) 0.0186(11) Uani 1 1 d . . . . .
C24B C 0.1954(5) 0.3400(3) 0.3440(3) 0.0253(12) Uani 1 1 d . . . . .
H24B H 0.2059 0.3383 0.2922 0.030 Uiso 1 1 calc R . . . .
C25B C 0.1910(5) 0.2630(3) 0.3525(3) 0.0231(11) Uani 1 1 d . . . . .
H25B H 0.1969 0.2092 0.3060 0.028 Uiso 1 1 calc R . . . .
C26B C 0.1279(5) 0.5848(3) 0.6992(3) 0.0304(13) Uani 1 1 d . . . . .
H26B H 0.1201 0.5878 0.7515 0.036 Uiso 1 1 calc R . . . .
C27B C 0.1226(5) 0.6596(3) 0.6890(3) 0.0325(13) Uani 1 1 d . . . . .
H27B H 0.1109 0.7133 0.7345 0.039 Uiso 1 1 calc R . . . .
C28B C 0.1339(5) 0.6581(3) 0.6137(3) 0.0278(12) Uani 1 1 d . . . . .
H28B H 0.1297 0.7104 0.6077 0.033 Uiso 1 1 calc R . . . .
C29B C 0.1517(5) 0.5790(3) 0.5466(3) 0.0213(11) Uani 1 1 d . . . . .
C30B C 0.1646(5) 0.5750(3) 0.4675(3) 0.0251(12) Uani 1 1 d . . . . .
H30B H 0.1612 0.6268 0.4607 0.030 Uiso 1 1 calc R . . . .
C31B C 0.1811(5) 0.5001(3) 0.4042(3) 0.0227(12) Uani 1 1 d . . . . .
H31B H 0.1911 0.4996 0.3529 0.027 Uiso 1 1 calc R . . . .
C32B C 0.8280(5) 0.1681(3) 0.6566(3) 0.0219(11) Uiso 0.629(12) 1 d D . P B 1
C33B C 0.7942(9) 0.1355(7) 0.7210(5) 0.0292(18) Uiso 0.629(12) 1 d D . P B 1
H33G H 0.7420 0.1782 0.7626 0.044 Uiso 0.629(12) 1 calc R . P B 1
H33H H 0.8742 0.1280 0.7457 0.044 Uiso 0.629(12) 1 calc R . P B 1
H33I H 0.7449 0.0797 0.6954 0.044 Uiso 0.629(12) 1 calc R . P B 1
C34B C 0.9030(9) 0.2546(4) 0.6983(6) 0.0278(18) Uiso 0.629(12) 1 d D . P B 1
H34G H 0.9284 0.2753 0.6584 0.042 Uiso 0.629(12) 1 calc R . P B 1
H34H H 0.9808 0.2474 0.7252 0.042 Uiso 0.629(12) 1 calc R . P B 1
H34I H 0.8485 0.2971 0.7383 0.042 Uiso 0.629(12) 1 calc R . P B 1
C35B C 0.9080(8) 0.1002(6) 0.5912(4) 0.0270(17) Uiso 0.629(12) 1 d D . P B 1
H35E H 0.8569 0.0442 0.5678 0.032 Uiso 0.629(12) 1 calc R . P B 1
H35F H 0.9212 0.1185 0.5477 0.032 Uiso 0.629(12) 1 calc R . P B 1
C36B C 1.0399(9) 0.0850(7) 0.6192(6) 0.039(2) Uiso 0.629(12) 1 d D . P B 1
H36G H 1.0950 0.1383 0.6374 0.058 Uiso 0.629(12) 1 calc R . P B 1
H36H H 1.0807 0.0378 0.5745 0.058 Uiso 0.629(12) 1 calc R . P B 1
H36I H 1.0288 0.0690 0.6638 0.058 Uiso 0.629(12) 1 calc R . P B 1
C32D C 0.8280(5) 0.1681(3) 0.6566(3) 0.0219(11) Uiso 0.371(12) 1 d D . P B 2
C33D C 0.8051(15) 0.1730(11) 0.7396(7) 0.0292(18) Uiso 0.371(12) 1 d D . P B 2
H33J H 0.7784 0.2314 0.7759 0.044 Uiso 0.371(12) 1 calc R . P B 2
H33K H 0.8852 0.1608 0.7609 0.044 Uiso 0.371(12) 1 calc R . P B 2
H33L H 0.7368 0.1300 0.7358 0.044 Uiso 0.371(12) 1 calc R . P B 2
C34D C 0.9270(13) 0.2418(8) 0.6647(11) 0.0278(18) Uiso 0.371(12) 1 d D . P B 2
H34J H 0.9541 0.2330 0.6111 0.042 Uiso 0.371(12) 1 calc R . P B 2
H34K H 1.0028 0.2409 0.6966 0.042 Uiso 0.371(12) 1 calc R . P B 2
H34L H 0.8869 0.2980 0.6915 0.042 Uiso 0.371(12) 1 calc R . P B 2
C35D C 0.8796(14) 0.0812(7) 0.5974(7) 0.0270(17) Uiso 0.371(12) 1 d D . P B 2
H35G H 0.8141 0.0345 0.5903 0.032 Uiso 0.371(12) 1 calc R . P B 2
H35H H 0.8890 0.0822 0.5445 0.032 Uiso 0.371(12) 1 calc R . P B 2
C36D C 1.0086(15) 0.0576(11) 0.6215(10) 0.039(2) Uiso 0.371(12) 1 d D . P B 2
H36J H 1.0797 0.0821 0.6019 0.058 Uiso 0.371(12) 1 calc R . P B 2
H36K H 1.0133 -0.0058 0.5978 0.058 Uiso 0.371(12) 1 calc R . P B 2
H36L H 1.0158 0.0814 0.6803 0.058 Uiso 0.371(12) 1 calc R . P B 2
N1B N 0.5445(4) 0.3237(2) 0.5457(2) 0.0152(8) Uani 1 1 d . U . . .
O1B O 0.5637(4) 0.23464(19) 0.41262(19) 0.0216(8) Uani 1 1 d . . . . .
O2B O 0.5255(4) 0.4120(2) 0.67870(18) 0.0223(8) Uani 1 1 d . . . . .
O3B O 0.3472(3) 0.2021(2) 0.51891(19) 0.0202(7) Uani 1 1 d . . . . .
O4B O 0.3558(4) 0.0842(2) 0.3990(2) 0.0254(8) Uani 1 1 d . . . . .
C3S C 0.3083(5) 0.9436(3) 0.6201(3) 0.0268(12) Uani 1 1 d . . . . .
H3SA H 0.3827 0.9083 0.5934 0.032 Uiso 1 1 calc R . . . .
H3SB H 0.2755 0.9692 0.5850 0.032 Uiso 1 1 calc R . . . .
C4S C 0.3538(7) 1.0149(4) 0.6982(4) 0.0493(18) Uani 1 1 d . . . . .
H4SA H 0.2790 1.0439 0.7292 0.074 Uiso 1 1 calc GR . . . .
H4SB H 0.4088 1.0570 0.6884 0.074 Uiso 1 1 calc GR . . . .
H4SC H 0.4038 0.9908 0.7285 0.074 Uiso 1 1 calc GR . . . .
N2S N 0.2041(5) 0.8856(3) 0.6284(3) 0.0280(10) Uani 1 1 d . . . . .
O3S O 0.1883(4) 0.8848(2) 0.6938(2) 0.0374(10) Uani 1 1 d . . . . .
O4S O 0.1410(4) 0.8386(3) 0.5680(2) 0.0426(11) Uani 1 1 d . . . . .
C1S C 0.2114(6) 0.4496(3) 0.1199(3) 0.0284(13) Uani 1 1 d . . . . .
H1SA H 0.2495 0.4874 0.0967 0.034 Uiso 1 1 calc R . . . .
H1SB H 0.1446 0.4103 0.0810 0.034 Uiso 1 1 calc R . . . .
C2S C 0.1486(7) 0.5046(4) 0.1953(3) 0.0459(16) Uani 1 1 d . . . . .
H2SA H 0.1013 0.4676 0.2153 0.069 Uiso 1 1 calc GR . . . .
H2SB H 0.0880 0.5418 0.1853 0.069 Uiso 1 1 calc GR . . . .
H2SC H 0.2146 0.5409 0.2355 0.069 Uiso 1 1 calc GR . . . .
N1S N 0.3147(5) 0.3963(3) 0.1295(3) 0.0304(11) Uani 1 1 d . . . . .
O1S O 0.3236(4) 0.3903(2) 0.1935(2) 0.0414(11) Uani 1 1 d . . . . .
O2S O 0.3826(5) 0.3591(3) 0.0723(3) 0.0518(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
N1A C1A C2A 116.9(4) . .
O1A C1A C2A 122.8(4) . .
O1A C1A N1A 120.3(4) . .
C3A C2A C1A 119.9(4) . .
C6A C2A C1A 119.5(4) . .
C6A C2A C3A 120.6(4) . .
C2A C3A C4A 121.4(4) . .
C3A C3A C2A 119.1(5) 2 .
C3A C3A C4A 119.4(5) 2 .
C3A C4A C5A 119.6(4) . .
C7A C4A C3A 120.1(4) . .
C7A C4A C5A 120.3(4) . .
N1A C5A C4A 116.6(4) . .
O2A C5A C4A 122.4(4) . .
O2A C5A N1A 121.1(4) . .
C2A C6A H6A 119.9 . .
C2A C6A C7A 120.2(4) . 2
C7A C6A H6A 119.9 2 .
C4A C7A C6A 120.6(4) . 2
C4A C7A H7A 119.7 . .
C6A C7A H7A 119.7 2 .
C9A C8A C13A 120.3(4) . .
C9A C8A N1A 119.0(4) . .
C13A C8A N1A 120.7(4) . .
C8A C9A C10A 120.3(5) . .
C8A C9A O3A 118.5(4) . .
C10A C9A O3A 121.0(4) . .
C9A C10A H10A 120.5 . .
C11A C10A C9A 119.0(5) . .
C11A C10A H10A 120.5 . .
C10A C11A H11A 118.9 . .
C10A C11A C12A 122.3(4) . .
C12A C11A H11A 118.9 . .
C11A C12A C32A 121.7(4) . .
C11A C12A C32C 121.7(4) . .
C13A C12A C11A 116.8(5) . .
C13A C12A C32A 121.4(4) . .
C13A C12A C32C 121.4(4) . .
C8A C13A C12A 121.2(5) . .
C8A C13A H13A 119.4 . .
C12A C13A H13A 119.4 . .
O3A C14A C15A 109.2(4) . .
O4A C14A C15A 127.4(5) . .
O4A C14A O3A 123.4(5) . .
C14A C15A H15A 108.8 . .
C14A C15A H15B 108.8 . .
C14A C15A C16A 113.6(4) . .
H15A C15A H15B 107.7 . .
C16A C15A H15A 108.8 . .
C16A C15A H15B 108.8 . .
C17A C16A C15A 122.8(4) . .
C25A C16A C15A 118.1(4) . .
C25A C16A C17A 119.1(4) . .
C16A C17A C18A 123.6(4) . .
C16A C17A C22A 119.0(4) . .
C22A C17A C18A 117.4(4) . .
C17A C18A H18A 119.2 . .
C19A C18A C17A 121.6(4) . .
C19A C18A H18A 119.2 . .
C18A C19A H19A 118.9 . .
C18A C19A C20A 122.3(4) . .
C20A C19A H19A 118.9 . .
C21A C20A C19A 118.3(4) . .
C26A C20A C19A 122.9(4) . .
C26A C20A C21A 118.8(4) . .
C20A C21A C22A 119.4(4) . .
C29A C21A C20A 120.0(4) . .
C29A C21A C22A 120.6(4) . .
C17A C22A C21A 121.0(4) . .
C17A C22A C23A 120.0(4) . .
C21A C22A C23A 119.0(4) . .
C22A C23A C31A 118.3(4) . .
C24A C23A C22A 119.1(4) . .
C24A C23A C31A 122.6(4) . .
C23A C24A H24A 119.7 . .
C23A C24A C25A 120.7(4) . .
C25A C24A H24A 119.7 . .
C16A C25A H25A 119.0 . .
C24A C25A C16A 122.0(4) . .
C24A C25A H25A 119.0 . .
C20A C26A H26A 119.7 . .
C27A C26A C20A 120.6(5) . .
C27A C26A H26A 119.7 . .
C26A C27A H27A 119.7 . .
C28A C27A C26A 120.5(5) . .
C28A C27A H27A 119.7 . .
C27A C28A H28A 119.6 . .
C27A C28A C29A 120.8(5) . .
C29A C28A H28A 119.6 . .
C21A C29A C30A 118.4(4) . .
C28A C29A C21A 119.2(5) . .
C28A C29A C30A 122.4(4) . .
C29A C30A H30A 119.1 . .
C31A C30A C29A 121.8(4) . .
C31A C30A H30A 119.1 . .
C23A C31A H31A 119.0 . .
C30A C31A C23A 121.9(5) . .
C30A C31A H31A 119.0 . .
C12A C32A C33A 110.3(6) . .
C12A C32A C34A 104.3(6) . .
C12A C32A C35A 112.0(5) . .
C33A C32A C35A 123.0(7) . .
C34A C32A C33A 106.3(6) . .
C34A C32A C35A 98.4(7) . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33B 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C32A C34A H34A 109.5 . .
C32A C34A H34B 109.5 . .
C32A C34A H34C 109.5 . .
H34A C34A H34B 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C32A C35A H35A 112.1 . .
C32A C35A H35B 112.1 . .
C32A C35A C36A 98.1(7) . .
H35A C35A H35B 109.8 . .
C36A C35A H35A 112.1 . .
C36A C35A H35B 112.1 . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36B 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C12A C32C C33C 111.0(6) . .
C34C C32C C12A 114.3(6) . .
C34C C32C C33C 116.0(8) . .
C34C C32C C35C 92.8(7) . .
C35C C32C C12A 109.5(5) . .
C35C C32C C33C 112.0(7) . .
C32C C33C H33D 109.5 . .
C32C C33C H33E 109.5 . .
C32C C33C H33F 109.5 . .
H33D C33C H33E 109.5 . .
H33D C33C H33F 109.5 . .
H33E C33C H33F 109.5 . .
C32C C34C H34D 109.5 . .
C32C C34C H34E 109.5 . .
C32C C34C H34F 109.5 . .
H34D C34C H34E 109.5 . .
H34D C34C H34F 109.5 . .
H34E C34C H34F 109.5 . .
C32C C35C H35C 108.9 . .
C32C C35C H35D 108.9 . .
C32C C35C C36C 113.3(8) . .
H35C C35C H35D 107.7 . .
C36C C35C H35C 108.9 . .
C36C C35C H35D 108.9 . .
C35C C36C H36D 109.5 . .
C35C C36C H36E 109.5 . .
C35C C36C H36F 109.5 . .
H36D C36C H36E 109.5 . .
H36D C36C H36F 109.5 . .
H36E C36C H36F 109.5 . .
C1A N1A C8A 116.7(3) . .
C5A N1A C1A 125.5(3) . .
C5A N1A C8A 117.8(4) . .
C14A O3A C9A 119.9(4) . .
N1B C1B C2B 116.3(4) . .
O1B C1B C2B 123.1(4) . .
O1B C1B N1B 120.6(4) . .
C3B C2B C1B 120.1(4) . .
C6B C2B C1B 119.1(4) . .
C6B C2B C3B 120.7(4) . .
C2B C3B C3B 119.4(5) . 2_666
C2B C3B C4B 122.0(4) . .
C4B C3B C3B 118.6(5) . 2_666
C3B C4B C5B 119.2(4) . .
C7B C4B C3B 121.2(4) . .
C7B C4B C5B 119.5(4) . .
N1B C5B C4B 116.9(4) . .
O2B C5B C4B 123.0(4) . .
O2B C5B N1B 120.1(4) . .
C2B C6B H6B 120.1 . .
C2B C6B C7B 119.8(4) . 2_666
C7B C6B H6B 120.1 2_666 .
C4B C7B C6B 120.2(4) . 2_666
C4B C7B H7B 119.9 . .
C6B C7B H7B 119.9 2_666 .
C9B C8B C13B 120.8(4) . .
C9B C8B N1B 119.1(4) . .
C13B C8B N1B 120.0(4) . .
C8B C9B C10B 119.7(5) . .
C8B C9B O3B 118.5(4) . .
C10B C9B O3B 121.5(4) . .
C9B C10B H10B 120.5 . .
C11B C10B C9B 119.0(4) . .
C11B C10B H10B 120.5 . .
C10B C11B H11B 118.8 . .
C10B C11B C12B 122.4(4) . .
C12B C11B H11B 118.8 . .
C11B C12B C13B 116.7(4) . .
C11B C12B C32B 121.2(4) . .
C11B C12B C32D 121.2(4) . .
C13B C12B C32B 122.1(4) . .
C13B C12B C32D 122.1(4) . .
C8B C13B C12B 121.2(4) . .
C8B C13B H13B 119.4 . .
C12B C13B H13B 119.4 . .
O3B C14B C15B 109.4(4) . .
O4B C14B C15B 126.8(5) . .
O4B C14B O3B 123.7(5) . .
C14B C15B H15C 108.9 . .
C14B C15B H15D 108.9 . .
C14B C15B C16B 113.2(4) . .
H15C C15B H15D 107.8 . .
C16B C15B H15C 108.9 . .
C16B C15B H15D 108.9 . .
C17B C16B C15B 122.8(4) . .
C25B C16B C15B 117.6(4) . .
C25B C16B C17B 119.5(4) . .
C16B C17B C18B 123.7(4) . .
C16B C17B C22B 119.1(4) . .
C22B C17B C18B 117.2(4) . .
C17B C18B H18B 119.0 . .
C19B C18B C17B 122.0(4) . .
C19B C18B H18B 119.0 . .
C18B C19B H19B 118.9 . .
C18B C19B C20B 122.2(4) . .
C20B C19B H19B 118.9 . .
C21B C20B C19B 117.5(4) . .
C26B C20B C19B 123.6(4) . .
C26B C20B C21B 118.9(4) . .
C22B C21B C20B 120.1(4) . .
C22B C21B C29B 120.8(4) . .
C29B C21B C20B 119.1(4) . .
C17B C22B C23B 120.0(4) . .
C21B C22B C17B 120.9(4) . .
C21B C22B C23B 119.0(4) . .
C22B C23B C31B 118.4(4) . .
C24B C23B C22B 119.2(4) . .
C24B C23B C31B 122.4(4) . .
C23B C24B H24B 119.8 . .
C23B C24B C25B 120.3(4) . .
C25B C24B H24B 119.8 . .
C16B C25B C24B 121.8(5) . .
C16B C25B H25B 119.1 . .
C24B C25B H25B 119.1 . .
C20B C26B H26B 119.5 . .
C27B C26B C20B 121.0(5) . .
C27B C26B H26B 119.5 . .
C26B C27B H27B 119.3 . .
C26B C27B C28B 121.3(5) . .
C28B C27B H27B 119.3 . .
C27B C28B H28B 120.3 . .
C27B C28B C29B 119.5(5) . .
C29B C28B H28B 120.3 . .
C21B C29B C30B 118.8(5) . .
C28B C29B C21B 120.2(5) . .
C28B C29B C30B 121.0(4) . .
C29B C30B H30B 119.6 . .
C31B C30B C29B 120.8(4) . .
C31B C30B H30B 119.6 . .
C23B C31B H31B 118.9 . .
C30B C31B C23B 122.2(5) . .
C30B C31B H31B 118.9 . .
C12B C32B C33B 108.1(5) . .
C12B C32B C35B 107.6(4) . .
C34B C32B C12B 112.5(5) . .
C34B C32B C33B 108.1(5) . .
C34B C32B C35B 111.4(5) . .
C35B C32B C33B 109.0(5) . .
C32B C33B H33G 109.5 . .
C32B C33B H33H 109.5 . .
C32B C33B H33I 109.5 . .
H33G C33B H33H 109.5 . .
H33G C33B H33I 109.5 . .
H33H C33B H33I 109.5 . .
C32B C34B H34G 109.5 . .
C32B C34B H34H 109.5 . .
C32B C34B H34I 109.5 . .
H34G C34B H34H 109.5 . .
H34G C34B H34I 109.5 . .
H34H C34B H34I 109.5 . .
C32B C35B H35E 108.4 . .
C32B C35B H35F 108.4 . .
H35E C35B H35F 107.5 . .
C36B C35B C32B 115.5(6) . .
C36B C35B H35E 108.4 . .
C36B C35B H35F 108.4 . .
C35B C36B H36G 109.5 . .
C35B C36B H36H 109.5 . .
C35B C36B H36I 109.5 . .
H36G C36B H36H 109.5 . .
H36G C36B H36I 109.5 . .
H36H C36B H36I 109.5 . .
C12B C32D C34D 110.7(6) . .
C12B C32D C35D 104.2(6) . .
C33D C32D C12B 111.2(7) . .
C33D C32D C34D 108.9(7) . .
C33D C32D C35D 113.2(7) . .
C35D C32D C34D 108.6(7) . .
C32D C33D H33J 109.5 . .
C32D C33D H33K 109.5 . .
C32D C33D H33L 109.5 . .
H33J C33D H33K 109.5 . .
H33J C33D H33L 109.5 . .
H33K C33D H33L 109.5 . .
C32D C34D H34J 109.5 . .
C32D C34D H34K 109.5 . .
C32D C34D H34L 109.5 . .
H34J C34D H34K 109.5 . .
H34J C34D H34L 109.5 . .
H34K C34D H34L 109.5 . .
C32D C35D H35G 108.4 . .
C32D C35D H35H 108.4 . .
H35G C35D H35H 107.4 . .
C36D C35D C32D 115.7(9) . .
C36D C35D H35G 108.4 . .
C36D C35D H35H 108.4 . .
C35D C36D H36J 109.5 . .
C35D C36D H36K 109.5 . .
C35D C36D H36L 109.5 . .
H36J C36D H36K 109.5 . .
H36J C36D H36L 109.5 . .
H36K C36D H36L 109.5 . .
C1B N1B C8B 116.8(4) . .
C5B N1B C1B 125.4(4) . .
C5B N1B C8B 117.7(4) . .
C14B O3B C9B 119.6(4) . .
H3SA C3S H3SB 107.7 . .
C4S C3S H3SA 108.9 . .
C4S C3S H3SB 108.9 . .
C4S C3S N2S 113.3(4) . .
N2S C3S H3SA 108.9 . .
N2S C3S H3SB 108.9 . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
O3S N2S C3S 119.7(5) . .
O4S N2S C3S 117.3(4) . .
O4S N2S O3S 122.9(5) . .
H1SA C1S H1SB 107.6 . .
C2S C1S H1SA 108.7 . .
C2S C1S H1SB 108.7 . .
C2S C1S N1S 114.1(5) . .
N1S C1S H1SA 108.7 . .
N1S C1S H1SB 108.7 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S N1S C1S 118.5(5) . .
O2S N1S C1S 117.4(4) . .
O2S N1S O1S 124.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.476(6) .
C1A N1A 1.402(6) .
C1A O1A 1.212(5) .
C2A C3A 1.412(6) .
C2A C6A 1.373(6) .
C3A C3A 1.405(8) 2
C3A C4A 1.414(6) .
C4A C5A 1.487(6) .
C4A C7A 1.375(6) .
C5A N1A 1.400(6) .
C5A O2A 1.211(5) .
C6A H6A 0.9500 .
C6A C7A 1.397(6) 2
C7A C6A 1.397(6) 2
C7A H7A 0.9500 .
C8A C9A 1.375(7) .
C8A C13A 1.381(7) .
C8A N1A 1.449(5) .
C9A C10A 1.388(6) .
C9A O3A 1.391(6) .
C10A H10A 0.9500 .
C10A C11A 1.376(7) .
C11A H11A 0.9500 .
C11A C12A 1.405(7) .
C12A C13A 1.399(6) .
C12A C32A 1.535(7) .
C12A C32C 1.535(7) .
C13A H13A 0.9500 .
C14A C15A 1.497(7) .
C14A O3A 1.364(6) .
C14A O4A 1.199(6) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C15A C16A 1.508(6) .
C16A C17A 1.412(7) .
C16A C25A 1.386(7) .
C17A C18A 1.438(7) .
C17A C22A 1.420(6) .
C18A H18A 0.9500 .
C18A C19A 1.339(7) .
C19A H19A 0.9500 .
C19A C20A 1.425(7) .
C20A C21A 1.418(6) .
C20A C26A 1.398(7) .
C21A C22A 1.425(6) .
C21A C29A 1.413(6) .
C22A C23A 1.426(6) .
C23A C24A 1.376(7) .
C23A C31A 1.445(7) .
C24A H24A 0.9500 .
C24A C25A 1.380(7) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C26A C27A 1.390(7) .
C27A H27A 0.9500 .
C27A C28A 1.377(7) .
C28A H28A 0.9500 .
C28A C29A 1.393(7) .
C29A C30A 1.432(7) .
C30A H30A 0.9500 .
C30A C31A 1.317(7) .
C31A H31A 0.9500 .
C32A C33A 1.575(9) .
C32A C34A 1.546(8) .
C32A C35A 1.575(8) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C35A C36A 1.755(16) .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C32C C33C 1.536(8) .
C32C C34C 1.499(8) .
C32C C35C 1.520(8) .
C33C H33D 0.9800 .
C33C H33E 0.9800 .
C33C H33F 0.9800 .
C34C H34D 0.9800 .
C34C H34E 0.9800 .
C34C H34F 0.9800 .
C35C H35C 0.9900 .
C35C H35D 0.9900 .
C35C C36C 1.530(17) .
C36C H36D 0.9800 .
C36C H36E 0.9800 .
C36C H36F 0.9800 .
C1B C2B 1.477(6) .
C1B N1B 1.405(6) .
C1B O1B 1.209(5) .
C2B C3B 1.398(6) .
C2B C6B 1.386(6) .
C3B C3B 1.420(8) 2_666
C3B C4B 1.410(6) .
C4B C5B 1.479(6) .
C4B C7B 1.366(6) .
C5B N1B 1.398(6) .
C5B O2B 1.218(5) .
C6B H6B 0.9500 .
C6B C7B 1.405(6) 2_666
C7B C6B 1.405(6) 2_666
C7B H7B 0.9500 .
C8B C9B 1.365(7) .
C8B C13B 1.379(7) .
C8B N1B 1.447(5) .
C9B C10B 1.389(6) .
C9B O3B 1.399(6) .
C10B H10B 0.9500 .
C10B C11B 1.384(7) .
C11B H11B 0.9500 .
C11B C12B 1.389(7) .
C12B C13B 1.396(6) .
C12B C32B 1.528(7) .
C12B C32D 1.528(7) .
C13B H13B 0.9500 .
C14B C15B 1.500(7) .
C14B O3B 1.366(6) .
C14B O4B 1.194(6) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C15B C16B 1.527(6) .
C16B C17B 1.407(7) .
C16B C25B 1.384(7) .
C17B C18B 1.441(6) .
C17B C22B 1.422(6) .
C18B H18B 0.9500 .
C18B C19B 1.332(7) .
C19B H19B 0.9500 .
C19B C20B 1.435(7) .
C20B C21B 1.429(6) .
C20B C26B 1.394(7) .
C21B C22B 1.413(7) .
C21B C29B 1.413(6) .
C22B C23B 1.427(6) .
C23B C24B 1.383(7) .
C23B C31B 1.442(6) .
C24B H24B 0.9500 .
C24B C25B 1.394(7) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C26B C27B 1.373(8) .
C27B H27B 0.9500 .
C27B C28B 1.386(8) .
C28B H28B 0.9500 .
C28B C29B 1.401(7) .
C29B C30B 1.438(7) .
C30B H30B 0.9500 .
C30B C31B 1.324(7) .
C31B H31B 0.9500 .
C32B C33B 1.556(7) .
C32B C34B 1.515(7) .
C32B C35B 1.535(7) .
C33B H33G 0.9800 .
C33B H33H 0.9800 .
C33B H33I 0.9800 .
C34B H34G 0.9800 .
C34B H34H 0.9800 .
C34B H34I 0.9800 .
C35B H35E 0.9900 .
C35B H35F 0.9900 .
C35B C36B 1.525(10) .
C36B H36G 0.9800 .
C36B H36H 0.9800 .
C36B H36I 0.9800 .
C32D C33D 1.520(9) .
C32D C34D 1.548(9) .
C32D C35D 1.530(9) .
C33D H33J 0.9800 .
C33D H33K 0.9800 .
C33D H33L 0.9800 .
C34D H34J 0.9800 .
C34D H34K 0.9800 .
C34D H34L 0.9800 .
C35D H35G 0.9900 .
C35D H35H 0.9900 .
C35D C36D 1.524(13) .
C36D H36J 0.9800 .
C36D H36K 0.9800 .
C36D H36L 0.9800 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.483(8) .
C3S N2S 1.493(7) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N2S O3S 1.225(5) .
N2S O4S 1.218(6) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.471(8) .
C1S N1S 1.487(7) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N1S O1S 1.233(5) .
N1S O2S 1.214(6) .
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
C1A C2A C3A C3A 178.7(5) . . . 2
C1A C2A C3A C4A 0.8(7) . . . .
C1A C2A C6A C7A -179.6(4) . . . 2
C2A C1A N1A C5A 0.2(7) . . . .
C2A C1A N1A C8A -179.8(4) . . . .
C2A C3A C4A C5A 1.0(7) . . . .
C2A C3A C4A C7A -179.6(4) . . . .
C3A C2A C6A C7A -0.2(7) . . . 2
C3A C3A C4A C5A -176.9(5) 2 . . .
C3A C3A C4A C7A 2.5(8) 2 . . .
C3A C4A C5A N1A -2.1(7) . . . .
C3A C4A C5A O2A 178.0(5) . . . .
C3A C4A C7A C6A -1.6(7) . . . 2
C4A C5A N1A C1A 1.5(7) . . . .
C4A C5A N1A C8A -178.4(4) . . . .
C5A C4A C7A C6A 177.8(4) . . . 2
C6A C2A C3A C3A -0.7(8) . . . 2
C6A C2A C3A C4A -178.7(4) . . . .
C7A C4A C5A N1A 178.5(4) . . . .
C7A C4A C5A O2A -1.5(8) . . . .
C8A C9A C10A C11A 0.7(7) . . . .
C8A C9A O3A C14A 121.0(5) . . . .
C9A C8A C13A C12A 1.2(7) . . . .
C9A C8A N1A C1A -71.4(6) . . . .
C9A C8A N1A C5A 108.5(5) . . . .
C9A C10A C11A C12A 1.2(8) . . . .
C10A C9A O3A C14A -64.4(6) . . . .
C10A C11A C12A C13A -1.9(7) . . . .
C10A C11A C12A C32A 175.0(4) . . . .
C10A C11A C12A C32C 175.0(4) . . . .
C11A C12A C13A C8A 0.7(7) . . . .
C11A C12A C32A C33A 161.8(6) . . . .
C11A C12A C32A C34A -84.4(7) . . . .
C11A C12A C32A C35A 21.0(7) . . . .
C11A C12A C32C C33C -96.4(7) . . . .
C11A C12A C32C C34C 37.1(8) . . . .
C11A C12A C32C C35C 139.5(7) . . . .
C12A C32A C35A C36A 75.1(7) . . . .
C12A C32C C35C C36C -167.8(8) . . . .
C13A C8A C9A C10A -1.9(7) . . . .
C13A C8A C9A O3A 172.8(4) . . . .
C13A C8A N1A C1A 108.7(5) . . . .
C13A C8A N1A C5A -71.4(6) . . . .
C13A C12A C32A C33A -21.4(7) . . . .
C13A C12A C32A C34A 92.4(6) . . . .
C13A C12A C32A C35A -162.2(6) . . . .
C13A C12A C32C C33C 80.4(7) . . . .
C13A C12A C32C C34C -146.2(6) . . . .
C13A C12A C32C C35C -43.7(7) . . . .
C14A C15A C16A C17A -89.2(6) . . . .
C14A C15A C16A C25A 92.8(6) . . . .
C15A C14A O3A C9A 178.3(4) . . . .
C15A C16A C17A C18A 2.5(8) . . . .
C15A C16A C17A C22A -177.5(5) . . . .
C15A C16A C25A C24A 179.3(5) . . . .
C16A C17A C18A C19A -178.1(5) . . . .
C16A C17A C22A C21A 177.8(4) . . . .
C16A C17A C22A C23A -0.9(7) . . . .
C17A C16A C25A C24A 1.3(8) . . . .
C17A C18A C19A C20A 0.2(8) . . . .
C17A C22A C23A C24A -0.4(7) . . . .
C17A C22A C23A C31A 177.7(4) . . . .
C18A C17A C22A C21A -2.2(7) . . . .
C18A C17A C22A C23A 179.2(4) . . . .
C18A C19A C20A C21A -1.9(8) . . . .
C18A C19A C20A C26A 178.4(5) . . . .
C19A C20A C21A C22A 1.5(7) . . . .
C19A C20A C21A C29A 178.6(4) . . . .
C19A C20A C26A C27A -179.8(5) . . . .
C20A C21A C22A C17A 0.5(7) . . . .
C20A C21A C22A C23A 179.2(4) . . . .
C20A C21A C29A C28A 2.0(7) . . . .
C20A C21A C29A C30A -178.8(4) . . . .
C20A C26A C27A C28A 0.2(8) . . . .
C21A C20A C26A C27A 0.6(8) . . . .
C21A C22A C23A C24A -179.1(4) . . . .
C21A C22A C23A C31A -1.0(7) . . . .
C21A C29A C30A C31A 0.2(7) . . . .
C22A C17A C18A C19A 1.8(7) . . . .
C22A C21A C29A C28A 179.1(4) . . . .
C22A C21A C29A C30A -1.7(7) . . . .
C22A C23A C24A C25A 2.1(7) . . . .
C22A C23A C31A C30A -0.5(8) . . . .
C23A C24A C25A C16A -2.6(8) . . . .
C24A C23A C31A C30A 177.5(5) . . . .
C25A C16A C17A C18A -179.6(5) . . . .
C25A C16A C17A C22A 0.4(7) . . . .
C26A C20A C21A C22A -178.8(4) . . . .
C26A C20A C21A C29A -1.7(7) . . . .
C26A C27A C28A C29A 0.0(8) . . . .
C27A C28A C29A C21A -1.2(8) . . . .
C27A C28A C29A C30A 179.7(5) . . . .
C28A C29A C30A C31A 179.4(5) . . . .
C29A C21A C22A C17A -176.6(4) . . . .
C29A C21A C22A C23A 2.1(7) . . . .
C29A C30A C31A C23A 0.9(8) . . . .
C31A C23A C24A C25A -175.9(5) . . . .
C32A C12A C13A C8A -176.2(4) . . . .
C33A C32A C35A C36A -60.0(10) . . . .
C34A C32A C35A C36A -175.7(8) . . . .
C32C C12A C13A C8A -176.2(4) . . . .
C33C C32C C35C C36C 68.7(11) . . . .
C34C C32C C35C C36C -50.8(11) . . . .
N1A C1A C2A C3A -1.4(7) . . . .
N1A C1A C2A C6A 178.1(4) . . . .
N1A C8A C9A C10A 178.2(4) . . . .
N1A C8A C9A O3A -7.2(6) . . . .
N1A C8A C13A C12A -178.9(4) . . . .
O1A C1A C2A C3A 178.0(4) . . . .
O1A C1A C2A C6A -2.5(7) . . . .
O1A C1A N1A C5A -179.2(4) . . . .
O1A C1A N1A C8A 0.7(7) . . . .
O2A C5A N1A C1A -178.5(5) . . . .
O2A C5A N1A C8A 1.5(7) . . . .
O3A C9A C10A C11A -173.8(4) . . . .
O3A C14A C15A C16A 66.0(5) . . . .
O4A C14A C15A C16A -114.4(5) . . . .
O4A C14A O3A C9A -1.3(6) . . . .
C1B C2B C3B C3B 179.1(5) . . . 2_666
C1B C2B C3B C4B 0.2(7) . . . .
C1B C2B C6B C7B -179.8(4) . . . 2_666
C2B C1B N1B C5B 1.0(7) . . . .
C2B C1B N1B C8B -179.0(4) . . . .
C2B C3B C4B C5B 2.0(7) . . . .
C2B C3B C4B C7B -179.5(4) . . . .
C3B C2B C6B C7B -0.9(7) . . . 2_666
C3B C3B C4B C5B -176.9(5) 2_666 . . .
C3B C3B C4B C7B 1.6(8) 2_666 . . .
C3B C4B C5B N1B -2.6(7) . . . .
C3B C4B C5B O2B 176.9(5) . . . .
C3B C4B C7B C6B -0.9(7) . . . 2_666
C4B C5B N1B C1B 1.1(7) . . . .
C4B C5B N1B C8B -178.9(4) . . . .
C5B C4B C7B C6B 177.6(4) . . . 2_666
C6B C2B C3B C3B 0.2(8) . . . 2_666
C6B C2B C3B C4B -178.7(4) . . . .
C7B C4B C5B N1B 178.9(4) . . . .
C7B C4B C5B O2B -1.7(7) . . . .
C8B C9B C10B C11B 1.1(7) . . . .
C8B C9B O3B C14B 118.4(5) . . . .
C9B C8B C13B C12B 0.7(7) . . . .
C9B C8B N1B C1B -73.6(6) . . . .
C9B C8B N1B C5B 106.4(5) . . . .
C9B C10B C11B C12B 0.1(7) . . . .
C10B C9B O3B C14B -67.4(5) . . . .
C10B C11B C12B C13B -0.9(7) . . . .
C10B C11B C12B C32B 178.8(4) . . . .
C10B C11B C12B C32D 178.8(4) . . . .
C11B C12B C13B C8B 0.5(6) . . . .
C11B C12B C32B C33B -41.5(7) . . . .
C11B C12B C32B C34B -160.8(6) . . . .
C11B C12B C32B C35B 76.1(6) . . . .
C11B C12B C32D C33D -64.6(9) . . . .
C11B C12B C32D C34D 174.2(8) . . . .
C11B C12B C32D C35D 57.7(8) . . . .
C12B C32B C35B C36B 179.0(6) . . . .
C12B C32D C35D C36D 178.9(10) . . . .
C13B C8B C9B C10B -1.4(7) . . . .
C13B C8B C9B O3B 172.9(4) . . . .
C13B C8B N1B C1B 106.4(5) . . . .
C13B C8B N1B C5B -73.6(6) . . . .
C13B C12B C32B C33B 138.2(6) . . . .
C13B C12B C32B C34B 18.9(7) . . . .
C13B C12B C32B C35B -104.2(6) . . . .
C13B C12B C32D C33D 115.1(8) . . . .
C13B C12B C32D C34D -6.1(9) . . . .
C13B C12B C32D C35D -122.6(8) . . . .
C14B C15B C16B C17B -88.1(6) . . . .
C14B C15B C16B C25B 93.2(6) . . . .
C15B C14B O3B C9B 179.9(4) . . . .
C15B C16B C17B C18B 1.6(8) . . . .
C15B C16B C17B C22B -177.2(4) . . . .
C15B C16B C25B C24B 178.5(5) . . . .
C16B C17B C18B C19B -178.1(5) . . . .
C16B C17B C22B C21B 176.6(5) . . . .
C16B C17B C22B C23B -1.4(7) . . . .
C17B C16B C25B C24B -0.3(8) . . . .
C17B C18B C19B C20B 0.7(8) . . . .
C17B C22B C23B C24B 0.0(7) . . . .
C17B C22B C23B C31B 177.8(4) . . . .
C18B C17B C22B C21B -2.2(7) . . . .
C18B C17B C22B C23B 179.8(4) . . . .
C18B C19B C20B C21B -0.6(8) . . . .
C18B C19B C20B C26B 177.4(5) . . . .
C19B C20B C21B C22B -1.0(7) . . . .
C19B C20B C21B C29B 178.1(4) . . . .
C19B C20B C26B C27B -177.6(5) . . . .
C20B C21B C22B C17B 2.4(7) . . . .
C20B C21B C22B C23B -179.5(4) . . . .
C20B C21B C29B C28B -0.6(7) . . . .
C20B C21B C29B C30B 179.8(4) . . . .
C20B C26B C27B C28B -0.2(9) . . . .
C21B C20B C26B C27B 0.3(8) . . . .
C21B C22B C23B C24B -178.1(5) . . . .
C21B C22B C23B C31B -0.3(7) . . . .
C21B C29B C30B C31B -0.2(7) . . . .
C22B C17B C18B C19B 0.7(7) . . . .
C22B C21B C29B C28B 178.6(5) . . . .
C22B C21B C29B C30B -1.1(7) . . . .
C22B C23B C24B C25B 1.3(8) . . . .
C22B C23B C31B C30B -1.0(7) . . . .
C23B C24B C25B C16B -1.2(8) . . . .
C24B C23B C31B C30B 176.7(5) . . . .
C25B C16B C17B C18B -179.7(5) . . . .
C25B C16B C17B C22B 1.5(7) . . . .
C26B C20B C21B C22B -179.1(5) . . . .
C26B C20B C21B C29B 0.1(7) . . . .
C26B C27B C28B C29B -0.3(8) . . . .
C27B C28B C29B C21B 0.7(8) . . . .
C27B C28B C29B C30B -179.7(5) . . . .
C28B C29B C30B C31B -179.9(5) . . . .
C29B C21B C22B C17B -176.7(4) . . . .
C29B C21B C22B C23B 1.3(7) . . . .
C29B C30B C31B C23B 1.2(8) . . . .
C31B C23B C24B C25B -176.4(5) . . . .
C32B C12B C13B C8B -179.2(4) . . . .
C33B C32B C35B C36B -64.0(8) . . . .
C34B C32B C35B C36B 55.2(8) . . . .
C32D C12B C13B C8B -179.2(4) . . . .
C33D C32D C35D C36D -60.2(14) . . . .
C34D C32D C35D C36D 60.9(13) . . . .
N1B C1B C2B C3B -1.7(6) . . . .
N1B C1B C2B C6B 177.2(4) . . . .
N1B C8B C9B C10B 178.6(4) . . . .
N1B C8B C9B O3B -7.1(6) . . . .
N1B C8B C13B C12B -179.3(4) . . . .
O1B C1B C2B C3B 177.7(5) . . . .
O1B C1B C2B C6B -3.4(7) . . . .
O1B C1B N1B C5B -178.4(5) . . . .
O1B C1B N1B C8B 1.6(7) . . . .
O2B C5B N1B C1B -178.4(4) . . . .
O2B C5B N1B C8B 1.6(7) . . . .
O3B C9B C10B C11B -173.1(4) . . . .
O3B C14B C15B C16B 64.7(5) . . . .
O4B C14B C15B C16B -116.0(5) . . . .
O4B C14B O3B C9B 0.6(6) . . . .
C4S C3S N2S O3S -19.0(7) . . . .
C4S C3S N2S O4S 163.6(5) . . . .
C2S C1S N1S O1S 12.5(7) . . . .
C2S C1S N1S O2S -169.8(5) . . . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5220(19)
2 0.4780(19)
