#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:05:14 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558614.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_1558614
loop_
_publ_author_name
'Birchall, Lee T.'
'Shehata, Sara'
'McCarthy, Sean'
'Shepherd, Helena J.'
'Clark, Ewan R.'
'Serpell, Christopher J.'
'Biagini, Stefano C. G.'
_publ_section_title
;
 Supramolecular behaviour and fluorescence of rhodamine-functionalised
 ROMP polymers
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5279
_journal_page_last               5285
_journal_paper_doi               10.1039/D0PY00799D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C39 H42 N4 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C41 H42 N4 O5'
_chemical_formula_weight         670.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.335(2)
_cell_angle_beta                 102.497(2)
_cell_angle_gamma                112.561(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4936(3)
_cell_length_b                   12.3484(3)
_cell_length_c                   16.1383(4)
_cell_measurement_reflns_used    12674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8190
_cell_measurement_theta_min      4.2400
_cell_volume                     1814.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 132.00   1.00    4.00    --  105.91 -45.00  30.00   98
  2  ω     78.00 154.00   1.00    4.00    --  105.91  61.00 -90.00   76
  3  ω    125.00 151.00   1.00    4.00    --  105.91  77.00 -30.00   26
  4  ω     95.00 142.00   1.00    1.00    --   66.00  76.00  29.13   47
  5  ω    119.00 149.00   1.00    4.00    --  105.91  77.00  90.00   30
  6  ω    125.00 151.00   1.00    4.00    --  105.91  77.00 150.00   26
  7  ω    111.00 142.00   1.00    1.00    --   66.00  77.00 132.75   31
  8  ω     78.00 114.00   1.00    4.00    --  105.91  61.00 120.00   36
  9  ω     73.00 177.00   1.00    4.00    --  105.91  77.00 120.00  104
 10  ω     79.00 108.00   1.00    4.00    --  105.91  61.00  30.00   29
 11  ω     74.00  99.00   1.00    4.00    --  105.91  77.00   0.00   25
 12  ω     73.00 142.00   1.00    4.00    --  105.91  77.00  30.00   69
 13  ω     78.00 112.00   1.00    4.00    --  105.91  61.00 -60.00   34
 14  ω     78.00 173.00   1.00    4.00    --  105.91  61.00   0.00   95
 15  ω    152.00 178.00   1.00    4.00    --  105.91 125.00-150.00   26
 16  ω    103.00 129.00   1.00    1.00    --   70.00  77.00-168.95   26
 17  ω    101.00 127.00   1.00    4.00    --  105.91 125.00-150.00   26
 18  ω     79.00 175.00   1.00    4.00    --  105.91  61.00-180.00   96
 19  ω     77.00 169.00   1.00    4.00    --  105.91  61.00-150.00   92
 20  ω     74.00 114.00   1.00    4.00    --  105.91  76.00-127.00   40
 21  ω     73.00 164.00   1.00    4.00    --  105.91  77.00 -60.00   91
 22  ω     74.00  99.00   1.00    4.00    --  105.91  77.00-150.00   25
 23  ω     74.00 100.00   1.00    4.00    --  105.91  77.00-180.00   26
 24  ω     73.00  99.00   1.00    4.00    --  105.91  77.00 -90.00   26
 25  ω     73.00  99.00   1.00    4.00    --  105.91  77.00 -30.00   26
 26  ω     73.00 178.00   1.00    4.00    --  105.91  77.00  60.00  105
 27  ω     73.00  98.00   1.00    4.00    --  105.91  77.00  90.00   25
 28  ω     73.00  99.00   1.00    4.00    --  105.91  77.00 150.00   26
 29  ω     36.00  69.00   1.00    1.00    --   66.00  77.00 132.75   33
 30  ω     39.00  67.00   1.00    1.00    --   66.00  76.00  61.66   28
 31  ω     34.00  60.00   1.00    1.00    --   66.00  76.00  29.13   26
 32  ω     38.00  66.00   1.00    1.00    --   70.00  76.00 -18.38   28
 33  ω     31.00  59.00   1.00    1.00    --   62.00  77.00 -53.83   28
 34  ω     41.00  97.00   1.00    1.00    --   74.00  77.00 -79.06   56
 35  ω     37.00  68.00   1.00    1.00    --   70.00  77.00-126.29   31
 36  ω     37.00  63.00   1.00    1.00    --   70.00  77.00-168.95   26
 37  ω     20.00  46.00   1.00    1.00    --   54.00  81.00-174.68   26
 38  ω     16.00  42.00   1.00    1.00    --   50.00  81.00-149.47   26
 39  ω      6.00  31.00   1.00    1.00    --   42.00  88.00-105.05   25
 40  ω     20.00  45.00   1.00    1.00    --   54.00  81.00 -72.32   25
 41  ω     12.00  37.00   1.00    1.00    --   46.00  84.00 -27.53   25
 42  ω     20.00  45.00   1.00    1.00    --   54.00  81.00   8.41   25
 43  ω     21.00  46.00   1.00    1.00    --   54.00  79.00  63.78   25
 44  ω     38.00  71.00   1.00    1.00    --   70.00  76.00  96.72   33
 45  ω     20.00  45.00   1.00    1.00    --   54.00  81.00 121.83   25
 46  ω     -5.00  20.00   1.00    1.00    --   34.00  96.00 134.21   25
 47  ω     64.00 119.00   1.00    4.00    --  105.91-125.00-150.00   55
 48  ω     33.00 103.00   1.00    4.00    --  105.91 -94.00 -30.00   70
 49  ω     23.00  70.00   1.00    1.00    --   42.16-125.00  90.00   47
 50  ω     34.00 103.00   1.00    4.00    --  105.91 -94.00  30.00   69
 51  ω     23.00 102.00   1.00    4.00    --  105.91 -94.00 -90.00   79
 52  ω     30.00  82.00   1.00    4.00    --  105.91 -94.00-150.00   52
 53  ω    -65.00  27.00   1.00    1.00    --  -42.16  57.00-180.00   92
 54  ω    -46.00 -14.00   1.00    1.00    --  -42.16 -57.00  30.00   32
 55  ω   -106.00 -23.00   1.00    1.00    --  -42.16 -38.00-150.00   83
 56  ω   -108.00 -50.00   1.00    1.00    --  -42.16 -57.00  30.00   58
 57  ω   -114.00 -18.00   1.00    1.00    --  -42.16 -38.00 120.00   96
 58  ω    -89.00 -11.00   1.00    1.00    --  -42.16 125.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.394
_diffrn_reflns_theta_min         4.029
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0871P)²+0.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5955
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00799d2.cif
_cod_data_source_block           ltb-82_ref
_cod_depositor_comments
;Adding full bibliography for 1558613--1558615.cif.

 Adding full bibliography for 1558613--1558615.cif.
;
_cod_database_code               1558614
_shelxl_version_number           2013-4
_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. 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
2. Restrained distances
 C2S-C1S
 1.5 with sigma of 0.02
 O3S-C4S
 1.32 with sigma of 0.02
 C5S-C4S
 1.49 with sigma of 0.02
 O3S-C2S
 1.46 with sigma of 0.02
 O6S-C4S
 1.22 with sigma of 0.02
 O6S-C5S
 2.4 with sigma of 0.04
 O3S-C5S
 2.35 with sigma of 0.04
 O3S-O6S
 2.24 with sigma of 0.04
 O3S-C1S
 2.38 with sigma of 0.04
 N2-C20A \\sim N2-C20 \\sim N2-C18 \\sim N1-C2 \\sim N1-C3
 with sigma of 0.02
 C21A-C20A \\sim C21-C20 \\sim C19-C18 \\sim C1-C2 \\sim C4-C3
 with sigma of 0.02
 C5S-C4S \\sim C2S-C1S
 with sigma of 0.02
3. Restrained planarity
 O3S, O6S, C5S, C4S, C2S, C1S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O3S \\sim O6S \\sim C5S \\sim C4S \\sim C2S \\sim C1S: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C20A) = Uanis(C20)
Uanis(C21A) = Uanis(C21)
Uanis(C2S) = Uanis(O3S) = Uanis(C4S) = Uanis(O6S) = Uanis(C5S) = Uanis(C1S)
5. Rigid body (RIGU) restrains
 O3S, O6S, C5S, C4S, C2S, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Fixed Sof: O3S(0.5) O6S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5) C4S(0.5)
 C2S(0.5) H2SA(0.5) H2SB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
7.a Ternary CH refined with riding coordinates:
 C32(H32), C38(H38), C33(H33), C36(H36)
7.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C3(H3A,H3B), C37(H37A,H37B), C2(H2A,H2B),
 C18(H18A,H18B), C20A(H20A,H20B), C20(H20C,H20D), C2S(H2SA,H2SB)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C6(H6), C17(H17), C14(H14), C16(H16), C26(H26), C23(H23),
 C35(H35), C34(H34), C25(H25), C24(H24)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21A(H21A,H21B,H21C),
 C21(H21D,H21E,H21F), C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
O1 O 0.66643(15) 0.60720(11) 0.52840(8) 0.0576(3) Uani 1 1 d . . . . .
O2 O 0.44052(14) 0.71990(11) 0.17485(7) 0.0612(3) Uani 1 1 d . . . . .
N3 N 0.51802(13) 0.67271(11) 0.30278(7) 0.0424(3) Uani 1 1 d . . . . .
N4 N 0.28989(14) 0.44979(12) 0.15001(8) 0.0488(3) Uani 1 1 d . . . . .
O3 O 0.48625(15) 0.43344(15) 0.12009(9) 0.0758(4) Uani 1 1 d . . . . .
O4 O 0.07250(15) 0.45646(15) 0.14082(9) 0.0748(4) Uani 1 1 d . . . . .
N1 N 0.58959(17) 0.90899(14) 0.70427(9) 0.0595(4) Uani 1 1 d D . . . .
C8 C 0.63951(15) 0.76421(13) 0.46375(9) 0.0430(3) Uani 1 1 d . . . . .
C9 C 0.64482(16) 0.71067(14) 0.53259(10) 0.0446(3) Uani 1 1 d . . . . .
C28 C 0.53574(18) 0.73490(14) 0.24060(9) 0.0464(3) Uani 1 1 d . . . . .
C12 C 0.69258(16) 0.60679(14) 0.38280(9) 0.0448(3) Uani 1 1 d . . . . .
C11 C 0.65421(16) 0.71174(14) 0.37674(9) 0.0429(3) Uani 1 1 d . . . . .
C5 C 0.60941(16) 0.86358(15) 0.62658(10) 0.0479(3) Uani 1 1 d . . . . .
C22 C 0.76007(17) 0.80944(14) 0.34702(10) 0.0479(3) Uani 1 1 d . . . . .
C27 C 0.69050(18) 0.82240(14) 0.26907(10) 0.0491(4) Uani 1 1 d . . . . .
C10 C 0.62985(18) 0.75792(15) 0.61188(10) 0.0492(3) Uani 1 1 d . . . . .
H10 H 0.6335 0.7184 0.6561 0.059 Uiso 1 1 calc R U . . .
C13 C 0.69678(17) 0.56108(14) 0.45544(10) 0.0467(3) Uani 1 1 d . . . . .
C7 C 0.62093(18) 0.87054(15) 0.47955(10) 0.0509(4) Uani 1 1 d . . . . .
H7 H 0.6175 0.9097 0.4351 0.061 Uiso 1 1 calc R U . . .
C6 C 0.60736(19) 0.92045(16) 0.55791(10) 0.0522(4) Uani 1 1 d . . . . .
H6 H 0.5967 0.9925 0.5655 0.063 Uiso 1 1 calc R U . . .
C29 C 0.37933(17) 0.58273(15) 0.30249(10) 0.0476(3) Uani 1 1 d . . . . .
H29A H 0.3062 0.6109 0.2837 0.057 Uiso 1 1 calc R U . . .
H29B H 0.3851 0.5773 0.3624 0.057 Uiso 1 1 calc R U . . .
C31 C 0.37591(19) 0.44473(16) 0.09674(11) 0.0548(4) Uani 1 1 d . . . . .
C17 C 0.7245(2) 0.54905(17) 0.31394(11) 0.0568(4) Uani 1 1 d . . . . .
H17 H 0.7215 0.5763 0.2634 0.068 Uiso 1 1 calc R U . . .
C30 C 0.33020(18) 0.45565(15) 0.24329(10) 0.0509(4) Uani 1 1 d . . . . .
H30A H 0.4079 0.4310 0.2567 0.061 Uiso 1 1 calc R U . . .
H30B H 0.2478 0.3986 0.2559 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7327(2) 0.46513(16) 0.46070(12) 0.0578(4) Uani 1 1 d . . . . .
H14 H 0.7339 0.4371 0.5109 0.069 Uiso 1 1 calc R U . . .
C39 C 0.16370(19) 0.45504(16) 0.10670(11) 0.0540(4) Uani 1 1 d . . . . .
C32 C 0.3057(2) 0.45354(17) 0.00790(11) 0.0579(4) Uani 1 1 d . . . . .
H32 H 0.3677 0.5276 -0.0046 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1635(2) 0.45651(17) 0.01373(11) 0.0578(4) Uani 1 1 d . . . . .
H38 H 0.1591 0.5304 0.0015 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7602(2) 0.45374(18) 0.31752(12) 0.0613(4) Uani 1 1 d . . . . .
H16 H 0.7801 0.4179 0.2697 0.074 Uiso 1 1 calc R U . . .
N2 N 0.8058(3) 0.31591(19) 0.39756(14) 0.0934(7) Uani 1 1 d D . . . .
C26 C 0.7643(2) 0.90726(17) 0.22904(13) 0.0653(5) Uani 1 1 d . . . . .
H26 H 0.7171 0.9156 0.1763 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7669(2) 0.40983(16) 0.39201(13) 0.0601(4) Uani 1 1 d . . . . .
C23 C 0.9067(2) 0.88205(17) 0.38889(14) 0.0641(5) Uani 1 1 d . . . . .
H23 H 0.9538 0.8740 0.4418 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2552(2) 0.33887(19) -0.07077(11) 0.0656(5) Uani 1 1 d . . . . .
H33 H 0.3290 0.3347 -0.0977 0.079 Uiso 1 1 calc R U . . .
C35 C 0.0544(2) 0.23286(19) -0.03326(13) 0.0741(6) Uani 1 1 d . . . . .
H35 H -0.0146 0.1770 -0.0149 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1768(3) 0.23035(19) -0.04025(13) 0.0726(5) Uani 1 1 d . . . . .
H34 H 0.2085 0.1721 -0.0284 0.087 Uiso 1 1 calc R U . . .
C25 C 0.9110(3) 0.97900(18) 0.27068(18) 0.0785(6) Uani 1 1 d . . . . .
H25 H 0.9635 1.0363 0.2453 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5926(2) 1.02897(19) 0.72472(13) 0.0672(5) Uani 1 1 d D . . . .
H3A H 0.5534 1.0367 0.7734 0.081 Uiso 1 1 calc R U . . .
H3B H 0.5298 1.0357 0.6740 0.081 Uiso 1 1 calc R U . . .
C37 C 0.1268(2) 0.3478(2) -0.12979(12) 0.0731(5) Uani 1 1 d . . . . .
H37A H 0.0739 0.2797 -0.1823 0.088 Uiso 1 1 calc R U . . .
H37B H 0.1538 0.4243 -0.1455 0.088 Uiso 1 1 calc R U . . .
C36 C 0.0464(2) 0.3409(2) -0.06003(12) 0.0675(5) Uani 1 1 d . . . . .
H36 H -0.0506 0.3376 -0.0790 0.081 Uiso 1 1 calc R U . . .
C24 C 0.9806(2) 0.96696(19) 0.34924(18) 0.0770(6) Uani 1 1 d . . . . .
H24 H 1.0790 1.0168 0.3760 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5952(3) 0.8495(2) 0.77476(13) 0.0746(6) Uani 1 1 d D . . . .
H2A H 0.5410 0.7621 0.7491 0.089 Uiso 1 1 calc R U . . .
H2B H 0.5471 0.8743 0.8139 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7411(3) 1.1327(2) 0.74879(18) 0.0894(7) Uani 1 1 d D . . . .
H4A H 0.7808 1.1263 0.7009 0.134 Uiso 1 1 calc R U . . .
H4B H 0.8030 1.1293 0.8006 0.134 Uiso 1 1 calc R U . . .
H4C H 0.7342 1.2087 0.7602 0.134 Uiso 1 1 calc R U . . .
C18 C 0.8253(3) 0.2482(2) 0.32341(19) 0.0904(7) Uani 1 1 d D . . . .
H18A H 0.7539 0.2387 0.2699 0.108 Uiso 1 1 calc R U . . .
H18B H 0.8072 0.1674 0.3301 0.108 Uiso 1 1 calc R U . . .
C1 C 0.7446(4) 0.8759(3) 0.82844(17) 0.1061(9) Uani 1 1 d D . . . .
H1A H 0.7950 0.8548 0.7903 0.159 Uiso 1 1 calc R U . . .
H1B H 0.7382 0.8288 0.8705 0.159 Uiso 1 1 calc R U . . .
H1C H 0.7964 0.9611 0.8590 0.159 Uiso 1 1 calc R U . . .
C19 C 0.9713(3) 0.3056(3) 0.3132(3) 0.1142(10) Uani 1 1 d D . . . .
H19A H 0.9718 0.2631 0.2580 0.171 Uiso 1 1 calc R U . . .
H19B H 1.0411 0.3018 0.3607 0.171 Uiso 1 1 calc R U . . .
H19C H 0.9956 0.3892 0.3142 0.171 Uiso 1 1 calc R U . . .
C20A C 0.8913(5) 0.3164(4) 0.4880(4) 0.0715(8) Uani 0.490(3) 1 d D . P A 1
H20A H 0.9708 0.2967 0.4831 0.086 Uiso 0.490(3) 1 calc R U P A 1
H20B H 0.9304 0.3959 0.5296 0.086 Uiso 0.490(3) 1 calc R U P A 1
C21A C 0.7867(6) 0.2226(6) 0.5176(5) 0.1067(14) Uani 0.490(3) 1 d D . P A 1
H21A H 0.7563 0.1435 0.4790 0.160 Uiso 0.490(3) 1 calc R U P A 1
H21B H 0.7038 0.2387 0.5162 0.160 Uiso 0.490(3) 1 calc R U P A 1
H21C H 0.8323 0.2249 0.5767 0.160 Uiso 0.490(3) 1 calc R U P A 1
C20 C 0.7698(4) 0.2491(4) 0.4640(3) 0.0715(8) Uani 0.510(3) 1 d D . P A 2
H20C H 0.7518 0.1649 0.4425 0.086 Uiso 0.510(3) 1 calc R U P A 2
H20D H 0.6836 0.2504 0.4758 0.086 Uiso 0.510(3) 1 calc R U P A 2
C21 C 0.8990(6) 0.3125(6) 0.5476(5) 0.1067(14) Uani 0.510(3) 1 d D . P A 2
H21D H 0.9820 0.3060 0.5360 0.160 Uiso 0.510(3) 1 calc R U P A 2
H21E H 0.8768 0.2747 0.5934 0.160 Uiso 0.510(3) 1 calc R U P A 2
H21F H 0.9195 0.3970 0.5661 0.160 Uiso 0.510(3) 1 calc R U P A 2
O3S O 0.5127(16) -0.0044(15) 0.0051(12) 0.218(2) Uani 0.5 1 d D U P B -1
O6S O 0.2868(9) -0.0522(8) -0.0572(6) 0.218(2) Uani 0.5 1 d D U P B -1
C5S C 0.3615(14) -0.2034(13) -0.0208(13) 0.218(2) Uani 0.5 1 d D U P B -1
H5SA H 0.4546 -0.2043 -0.0052 0.328 Uiso 0.5 1 calc R U P B -1
H5SB H 0.3027 -0.2609 -0.0770 0.328 Uiso 0.5 1 calc R U P B -1
H5SC H 0.3151 -0.2250 0.0231 0.328 Uiso 0.5 1 calc R U P B -1
C4S C 0.3798(14) -0.0833(13) -0.0256(9) 0.218(2) Uani 0.5 1 d D U P B -1
C2S C 0.5405(12) 0.1179(12) -0.0021(9) 0.218(2) Uani 0.5 1 d D U P B -1
H2SA H 0.5135 0.1164 -0.0638 0.262 Uiso 0.5 1 calc R U P B -1
H2SB H 0.4817 0.1464 0.0257 0.262 Uiso 0.5 1 calc R U P B -1
C1S C 0.6922(13) 0.2009(14) 0.0399(12) 0.218(2) Uani 0.5 1 d D U P B -1
H1SA H 0.7503 0.1734 0.0117 0.328 Uiso 0.5 1 calc R U P B -1
H1SB H 0.7186 0.2031 0.1011 0.328 Uiso 0.5 1 calc R U P B -1
H1SC H 0.7083 0.2810 0.0345 0.328 Uiso 0.5 1 calc R U P B -1
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 0 0.0482
5 -6 -3 0.1072
-6 1 0 0.0643
-1 3 9 0.0974
1 -1 -10 0.0327
1 -8 3 0.1561
-1 -1 10 0.0904
-6 5 2 0.0331
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
C9 O1 C13 118.30(12) . . ?
C28 N3 C11 113.86(12) . . ?
C28 N3 C29 124.08(12) . . ?
C29 N3 C11 121.92(11) . . ?
C31 N4 C30 123.82(14) . . ?
C31 N4 C39 113.31(13) . . ?
C39 N4 C30 122.80(13) . . ?
C5 N1 C3 120.77(15) . . ?
C5 N1 C2 120.28(15) . . ?
C3 N1 C2 117.76(15) . . ?
C9 C8 C11 122.47(13) . . ?
C9 C8 C7 115.83(13) . . ?
C7 C8 C11 121.70(13) . . ?
O1 C9 C8 123.02(13) . . ?
O1 C9 C10 114.48(13) . . ?
C8 C9 C10 122.49(14) . . ?
O2 C28 N3 125.76(15) . . ?
O2 C28 C27 127.86(14) . . ?
N3 C28 C27 106.39(13) . . ?
C13 C12 C11 122.71(13) . . ?
C13 C12 C17 115.92(14) . . ?
C17 C12 C11 121.36(14) . . ?
N3 C11 C8 110.96(11) . . ?
N3 C11 C12 111.07(12) . . ?
N3 C11 C22 100.00(11) . . ?
C8 C11 C22 111.58(12) . . ?
C12 C11 C8 109.85(12) . . ?
C12 C11 C22 113.08(12) . . ?
N1 C5 C10 121.55(15) . . ?
N1 C5 C6 121.61(15) . . ?
C10 C5 C6 116.83(14) . . ?
C27 C22 C11 110.70(14) . . ?
C27 C22 C23 120.93(16) . . ?
C23 C22 C11 128.35(16) . . ?
C22 C27 C28 109.04(13) . . ?
C22 C27 C26 121.52(17) . . ?
C26 C27 C28 129.44(17) . . ?
C9 C10 C5 121.19(14) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O1 C13 C12 123.00(14) . . ?
O1 C13 C14 114.61(14) . . ?
C12 C13 C14 122.39(15) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 C8 123.04(15) . . ?
C6 C7 H7 118.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.58(15) . . ?
C7 C6 H6 119.7 . . ?
N3 C29 H29A 108.6 . . ?
N3 C29 H29B 108.6 . . ?
N3 C29 C30 114.81(12) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N4 C31 C32 108.12(15) . . ?
O3 C31 N4 123.92(16) . . ?
O3 C31 C32 127.96(16) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 C12 122.77(16) . . ?
C16 C17 H17 118.6 . . ?
N4 C30 C29 112.58(13) . . ?
N4 C30 H30A 109.1 . . ?
N4 C30 H30B 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.00(16) . . ?
C15 C14 H14 119.5 . . ?
N4 C39 C38 108.16(14) . . ?
O4 C39 N4 123.54(15) . . ?
O4 C39 C38 128.30(16) . . ?
C31 C32 H32 110.9 . . ?
C31 C32 C38 105.12(13) . . ?
C31 C32 C33 115.25(16) . . ?
C38 C32 H32 110.9 . . ?
C38 C32 C33 103.40(14) . . ?
C33 C32 H32 110.9 . . ?
C39 C38 C32 105.19(14) . . ?
C39 C38 H38 110.7 . . ?
C39 C38 C36 115.98(15) . . ?
C32 C38 H38 110.7 . . ?
C32 C38 C36 103.03(14) . . ?
C36 C38 H38 110.7 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.82(16) . . ?
C15 C16 H16 119.6 . . ?
C15 N2 C18 122.1(2) . . ?
C15 N2 C20A 118.7(2) . . ?
C15 N2 C20 118.9(2) . . ?
C18 N2 C20A 114.3(2) . . ?
C18 N2 C20 114.5(2) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 H26 121.3 . . ?
C14 C15 C16 117.06(16) . . ?
N2 C15 C14 121.33(18) . . ?
N2 C15 C16 121.61(17) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 H23 121.1 . . ?
C32 C33 H33 116.2 . . ?
C34 C33 C32 106.22(14) . . ?
C34 C33 H33 116.2 . . ?
C34 C33 C37 100.27(17) . . ?
C37 C33 C32 99.20(16) . . ?
C37 C33 H33 116.2 . . ?
C34 C35 H35 125.9 . . ?
C34 C35 C36 108.21(19) . . ?
C36 C35 H35 125.9 . . ?
C33 C34 H34 126.3 . . ?
C35 C34 C33 107.5(2) . . ?
C35 C34 H34 126.3 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.16(18) . . ?
C24 C25 H25 119.4 . . ?
N1 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
N1 C3 C4 114.24(17) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C33 C37 H37A 112.9 . . ?
C33 C37 H37B 112.9 . . ?
C33 C37 C36 94.10(15) . . ?
H37A C37 H37B 110.3 . . ?
C36 C37 H37A 112.9 . . ?
C36 C37 H37B 112.9 . . ?
C38 C36 H36 116.2 . . ?
C35 C36 C38 107.05(15) . . ?
C35 C36 C37 100.21(18) . . ?
C35 C36 H36 116.2 . . ?
C37 C36 C38 98.58(15) . . ?
C37 C36 H36 116.2 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
N1 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
N1 C2 C1 115.0(2) . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
N2 C18 C19 114.1(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20A H20A 110.5 . . ?
N2 C20A H20B 110.5 . . ?
H20A C20A H20B 108.7 . . ?
C21A C20A N2 106.1(4) . . ?
C21A C20A H20A 110.5 . . ?
C21A C20A H20B 110.5 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N2 C20 H20C 110.3 . . ?
N2 C20 H20D 110.3 . . ?
N2 C20 C21 107.3(4) . . ?
H20C C20 H20D 108.5 . . ?
C21 C20 H20C 110.3 . . ?
C21 C20 H20D 110.3 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C4S O3S C2S 115.6(12) . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
O3S C4S C5S 112.4(13) . . ?
O6S C4S O3S 119.5(13) . . ?
O6S C4S C5S 128.0(13) . . ?
O3S C2S H2SA 109.5 . . ?
O3S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C1S C2S O3S 110.8(12) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 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
O1 C9 1.3746(18) . ?
O1 C13 1.3770(18) . ?
O2 C28 1.2223(19) . ?
N3 C28 1.3612(19) . ?
N3 C11 1.4985(18) . ?
N3 C29 1.452(2) . ?
N4 C31 1.385(2) . ?
N4 C30 1.455(2) . ?
N4 C39 1.388(2) . ?
O3 C31 1.206(2) . ?
O4 C39 1.207(2) . ?
N1 C5 1.380(2) . ?
N1 C3 1.451(2) . ?
N1 C2 1.454(3) . ?
C8 C9 1.384(2) . ?
C8 C11 1.5135(19) . ?
C8 C7 1.391(2) . ?
C9 C10 1.385(2) . ?
C28 C27 1.478(2) . ?
C12 C11 1.509(2) . ?
C12 C13 1.381(2) . ?
C12 C17 1.394(2) . ?
C11 C22 1.520(2) . ?
C5 C10 1.393(2) . ?
C5 C6 1.406(2) . ?
C22 C27 1.378(2) . ?
C22 C23 1.387(2) . ?
C27 C26 1.389(2) . ?
C10 H10 0.9300 . ?
C13 C14 1.383(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(2) . ?
C6 H6 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.523(2) . ?
C31 C32 1.505(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.371(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.393(3) . ?
C39 C38 1.503(2) . ?
C32 H32 0.9800 . ?
C32 C38 1.529(3) . ?
C32 C33 1.564(2) . ?
C38 H38 0.9800 . ?
C38 C36 1.560(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.396(3) . ?
N2 C15 1.378(2) . ?
N2 C18 1.445(3) . ?
N2 C20A 1.537(5) . ?
N2 C20 1.482(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.503(3) . ?
C33 C37 1.525(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.325(3) . ?
C35 C36 1.494(3) . ?
C34 H34 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.381(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.541(3) . ?
C36 H36 0.9800 . ?
C24 H24 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.497(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.480(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C21A 1.485(7) . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.524(7) . ?
C21 H21D 0.9600 . ?
C21 H21E 0.9600 . ?
C21 H21F 0.9600 . ?
O3S C4S 1.281(15) . ?
O3S C2S 1.454(16) . ?
O6S C4S 1.223(12) . ?
C5S H5SA 0.9600 . ?
C5S H5SB 0.9600 . ?
C5S H5SC 0.9600 . ?
C5S C4S 1.438(11) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C1S 1.449(11) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
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
O1 C9 C10 C5 179.07(14) . . . . ?
O1 C13 C14 C15 -179.58(16) . . . . ?
O2 C28 C27 C22 179.93(15) . . . . ?
O2 C28 C27 C26 0.0(3) . . . . ?
N3 C28 C27 C22 0.15(16) . . . . ?
N3 C28 C27 C26 -179.80(16) . . . . ?
N3 C11 C22 C27 0.80(15) . . . . ?
N3 C11 C22 C23 179.27(16) . . . . ?
N3 C29 C30 N4 -70.06(17) . . . . ?
N4 C31 C32 C38 -3.36(19) . . . . ?
N4 C31 C32 C33 -116.49(16) . . . . ?
N4 C39 C38 C32 -0.87(18) . . . . ?
N4 C39 C38 C36 112.23(17) . . . . ?
O3 C31 C32 C38 175.67(19) . . . . ?
O3 C31 C32 C33 62.5(3) . . . . ?
O4 C39 C38 C32 -179.99(19) . . . . ?
O4 C39 C38 C36 -66.9(3) . . . . ?
N1 C5 C10 C9 177.81(15) . . . . ?
N1 C5 C6 C7 -177.10(16) . . . . ?
C8 C9 C10 C5 -0.4(2) . . . . ?
C8 C11 C22 C27 -116.61(14) . . . . ?
C8 C11 C22 C23 61.9(2) . . . . ?
C8 C7 C6 C5 -1.1(3) . . . . ?
C9 O1 C13 C12 -6.5(2) . . . . ?
C9 O1 C13 C14 173.24(14) . . . . ?
C9 C8 C11 N3 116.31(15) . . . . ?
C9 C8 C11 C12 -6.9(2) . . . . ?
C9 C8 C11 C22 -133.11(15) . . . . ?
C9 C8 C7 C6 -0.5(2) . . . . ?
C28 N3 C11 C8 117.14(14) . . . . ?
C28 N3 C11 C12 -120.37(13) . . . . ?
C28 N3 C11 C22 -0.73(15) . . . . ?
C28 N3 C29 C30 82.66(18) . . . . ?
C28 C27 C26 C25 179.74(16) . . . . ?
C12 C11 C22 C27 118.96(14) . . . . ?
C12 C11 C22 C23 -62.6(2) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C17 C16 C15 -0.3(3) . . . . ?
C11 N3 C28 O2 -179.38(14) . . . . ?
C11 N3 C28 C27 0.40(16) . . . . ?
C11 N3 C29 C30 -101.95(15) . . . . ?
C11 C8 C9 O1 1.2(2) . . . . ?
C11 C8 C9 C10 -179.30(14) . . . . ?
C11 C8 C7 C6 -179.96(15) . . . . ?
C11 C12 C13 O1 0.0(2) . . . . ?
C11 C12 C13 C14 -179.72(15) . . . . ?
C11 C12 C17 C16 179.81(16) . . . . ?
C11 C22 C27 C28 -0.63(16) . . . . ?
C11 C22 C27 C26 179.33(14) . . . . ?
C11 C22 C23 C24 -178.91(16) . . . . ?
C5 N1 C3 C4 -72.5(2) . . . . ?
C5 N1 C2 C1 77.9(2) . . . . ?
C22 C27 C26 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C27 C26 C25 C24 -0.4(3) . . . . ?
C10 C5 C6 C7 1.8(2) . . . . ?
C13 O1 C9 C8 5.9(2) . . . . ?
C13 O1 C9 C10 -173.63(14) . . . . ?
C13 C12 C11 N3 -116.83(15) . . . . ?
C13 C12 C11 C8 6.3(2) . . . . ?
C13 C12 C11 C22 131.68(15) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C13 C14 C15 N2 178.6(2) . . . . ?
C7 C8 C9 O1 -178.25(14) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C7 C8 C11 N3 -64.24(18) . . . . ?
C7 C8 C11 C12 172.56(14) . . . . ?
C7 C8 C11 C22 46.33(19) . . . . ?
C6 C5 C10 C9 -1.1(2) . . . . ?
C29 N3 C28 O2 -3.7(2) . . . . ?
C29 N3 C28 C27 176.12(13) . . . . ?
C29 N3 C11 C8 -58.69(17) . . . . ?
C29 N3 C11 C12 63.81(17) . . . . ?
C29 N3 C11 C22 -176.55(12) . . . . ?
C31 N4 C30 C29 104.17(18) . . . . ?
C31 N4 C39 O4 177.83(18) . . . . ?
C31 N4 C39 C38 -1.35(19) . . . . ?
C31 C32 C38 C39 2.51(18) . . . . ?
C31 C32 C38 C36 -119.41(15) . . . . ?
C31 C32 C33 C34 46.3(2) . . . . ?
C31 C32 C33 C37 149.93(16) . . . . ?
C17 C12 C11 N3 62.41(19) . . . . ?
C17 C12 C11 C8 -174.45(14) . . . . ?
C17 C12 C11 C22 -49.1(2) . . . . ?
C17 C12 C13 O1 -179.29(15) . . . . ?
C17 C12 C13 C14 1.0(2) . . . . ?
C17 C16 C15 C14 1.5(3) . . . . ?
C17 C16 C15 N2 -178.5(2) . . . . ?
C30 N4 C31 O3 7.1(3) . . . . ?
C30 N4 C31 C32 -173.86(14) . . . . ?
C30 N4 C39 O4 -5.2(3) . . . . ?
C30 N4 C39 C38 175.58(14) . . . . ?
C39 N4 C31 O3 -176.04(18) . . . . ?
C39 N4 C31 C32 3.03(19) . . . . ?
C39 N4 C30 C29 -72.44(19) . . . . ?
C39 C38 C36 C35 -49.2(2) . . . . ?
C39 C38 C36 C37 -152.68(17) . . . . ?
C32 C38 C36 C35 65.16(18) . . . . ?
C32 C38 C36 C37 -38.35(18) . . . . ?
C32 C33 C34 C35 69.0(2) . . . . ?
C32 C33 C37 C36 -58.87(17) . . . . ?
C38 C32 C33 C34 -67.81(19) . . . . ?
C38 C32 C33 C37 35.80(18) . . . . ?
C26 C25 C24 C23 0.6(3) . . . . ?
C15 N2 C18 C19 84.9(3) . . . . ?
C15 N2 C20A C21A 104.9(4) . . . . ?
C15 N2 C20 C21 -91.3(4) . . . . ?
C23 C22 C27 C28 -179.23(15) . . . . ?
C23 C22 C27 C26 0.7(2) . . . . ?
C33 C32 C38 C39 123.75(15) . . . . ?
C33 C32 C38 C36 1.83(18) . . . . ?
C33 C37 C36 C38 60.07(18) . . . . ?
C33 C37 C36 C35 -49.10(18) . . . . ?
C34 C33 C37 C36 49.60(17) . . . . ?
C34 C35 C36 C38 -70.4(2) . . . . ?
C34 C35 C36 C37 32.0(2) . . . . ?
C3 N1 C5 C10 169.67(16) . . . . ?
C3 N1 C5 C6 -11.5(3) . . . . ?
C3 N1 C2 C1 -89.7(2) . . . . ?
C37 C33 C34 C35 -33.82(19) . . . . ?
C36 C35 C34 C33 0.9(2) . . . . ?
C2 N1 C5 C10 2.4(3) . . . . ?
C2 N1 C5 C6 -178.76(17) . . . . ?
C2 N1 C3 C4 95.1(2) . . . . ?
C18 N2 C15 C14 172.7(2) . . . . ?
C18 N2 C15 C16 -7.3(4) . . . . ?
C18 N2 C20A C21A -99.4(4) . . . . ?
C18 N2 C20 C21 112.1(4) . . . . ?
C20A N2 C15 C14 -33.7(4) . . . . ?
C20A N2 C15 C16 146.3(3) . . . . ?
C20A N2 C18 C19 -69.8(3) . . . . ?
C20A N2 C20 C21 11.5(4) . . . . ?
C20 N2 C15 C14 18.0(4) . . . . ?
C20 N2 C15 C16 -162.0(3) . . . . ?
C20 N2 C18 C19 -119.5(3) . . . . ?
C20 N2 C20A C21A 1.6(4) . . . . ?
C4S O3S C2S C1S 176.2(10) . . . . ?
C2S O3S C4S O6S -0.8(19) . . . . ?
C2S O3S C4S C5S 176.8(9) . . . . ?
