#------------------------------------------------------------------------------
#$Date: 2022-05-05 01:57:08 +0300 (Thu, 05 May 2022) $
#$Revision: 274899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710181.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_7710181
loop_
_publ_author_name
'Qiu, Gege'
'Diao, Donglin'
'Chaussy, Leo'
'Chevallier-Michaud, Sabine'
'Simaan, A. Jalila'
'Nava, Paola'
'Martinez, Alexandre'
'Colomban, Cedric'
_publ_section_title
;
 A caged tris(2-pyridylmethyl)amine ligand equipped with a Ctriazole-H
 hydrogen bonding cavity.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00607C
_journal_year                    2022
_chemical_formula_moiety         'C54 H51 N13 O6, 1.5(C4 H10 O)'
_chemical_formula_sum            'C60 H66 N13 O7.5'
_chemical_formula_weight         1089.25
_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
_audit_creation_date             2019-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.615(2)
_cell_angle_beta                 95.925(2)
_cell_angle_gamma                102.708(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7425(2)
_cell_length_b                   15.3879(3)
_cell_length_c                   20.5147(5)
_cell_measurement_reflns_used    15734
_cell_measurement_temperature    203.00(10)
_cell_measurement_theta_max      71.2770
_cell_measurement_theta_min      4.3490
_cell_volume                     2829.13(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      203.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   1.00    5.00    --   38.00  94.00  98.81   25
  2  ω    -89.00  -8.00   1.00    5.00    --  -40.32 -77.00   0.00   81
  3  ω    -40.00  31.00   1.00    5.00    --  -40.32  57.00  30.00   71
  4  ω    -89.00 -15.00   1.00    5.00    --  -40.32 -57.00-150.00   74
  5  ω   -113.00 -16.00   1.00    5.00    --  -40.32 -38.00  90.00   97
  6  ω    -73.00  31.00   1.00    5.00    --  -40.32  77.00 150.00  104
  7  ω    -86.00  -7.00   1.00    5.00    --  -40.32 125.00-120.00   79
  8  ω     10.00  91.00   1.00    5.00    --   40.32  19.00 -60.00   81
  9  ω     11.00  36.00   1.00    5.00    --   46.00  84.00  23.80   25
 10  ω     11.00  36.00   1.00    5.00    --   46.00  84.00 -88.49   25
 11  ω     17.00  42.00   1.00    5.00    --   50.00  80.00 -29.32   25
 12  ω     16.00  43.00   1.00    5.00    --   50.00  81.00-166.52   27
 13  ω     16.00  41.00   1.00    5.00    --   50.00  81.00 115.18   25
 14  ω     17.00  45.00   1.00    5.00    --   50.00  78.00-110.37   28
 15  ω     16.00  41.00   1.00    5.00    --   50.00  82.00  68.35   25
 16  ω     30.00  58.00   1.00    5.00    --   62.00  76.00 139.35   28
 17  ω     34.00  61.00   1.00    5.00    --   66.00  76.00-156.65   27
 18  ω     34.00  63.00   1.00    5.00    --   66.00  76.00 165.09   29
 19  ω     34.00  62.00   1.00    5.00    --   66.00  77.00 110.40   28
 20  ω     33.00 108.00   1.00    5.00    --   66.00  77.00  63.23   75
 21  ω     35.00  61.00   1.00    5.00    --   66.00  75.00  30.22   26
 22  ω     33.00  60.00   1.00    5.00    --   66.00  77.00 -85.10   27
 23  ω     91.00 143.00   1.00    5.00    --   70.00  77.00 -13.24   52
 24  ω    108.00 136.00   1.00    5.00    --   70.00  77.00-126.90   28
 25  ω     39.00  67.00   1.00    5.00    --   70.00  77.00 -13.24   28
 26  ω     40.00  68.00   1.00    5.00    --   70.00  64.00  48.07   28
 27  ω     37.00  79.00   1.00    5.00    --   70.00  77.00-126.90   42
 28  ω     38.00  68.00   1.00    5.00    --   70.00  76.00 -33.66   30
 29  ω     41.00  89.00   1.00   20.00    --   74.00  77.00 -61.46   48
 30  ω     62.00  92.00   1.00   20.00    --   90.00  54.00-143.17   30
 31  ω     71.00  97.00   1.00   20.00    --  102.66  77.00 120.00   26
 32  ω    133.00 160.00   1.00   20.00    --  102.66  61.00  90.00   27
 33  ω     73.00 178.00   1.00   20.00    --  102.66  77.00-180.00  105
 34  ω     74.00 102.00   1.00   20.00    --  102.66  61.00  90.00   28
 35  ω    110.00 174.00   1.00   20.00    --  102.66  77.00 -60.00   64
 36  ω     74.00 115.00   1.00   20.00    --  102.66  61.00 150.00   41
 37  ω     75.00 105.00   1.00   20.00    --  102.66  61.00 -30.00   30
 38  ω     71.00  97.00   1.00   20.00    --  102.66  77.00 -60.00   26
 39  ω     29.00 118.00   1.00   20.00    --  102.66-125.00 -60.00   89
 40  ω     35.00 108.00   1.00   20.00    --  102.66 -94.00  90.00   73
 41  ω     94.00 172.00   1.00   20.00    --  102.66 125.00  90.00   78
 42  ω     70.00 177.00   1.00   20.00    --  102.66  77.00  60.00  107
 43  ω     70.00 173.00   1.00   20.00    --  102.66  77.00-120.00  103
 44  ω     72.00  97.00   1.00   20.00    --  102.66  77.00  90.00   25
 45  ω    150.00 175.00   1.00   20.00    --  102.66  61.00 120.00   25
 46  ω     70.00 124.00   1.00   20.00    --  102.66  77.00  30.00   54
 47  ω     70.00 172.00   1.00   20.00    --  102.66  77.00 150.00  102
 48  ω     76.00 118.00   1.00   20.00    --  102.66  61.00 120.00   42
 49  ω     70.00 174.00   1.00   20.00    --  102.66  77.00 -90.00  104
 50  ω     75.00 103.00   1.00   20.00    --  102.66  61.00  30.00   28
 51  ω     64.00 134.00   1.00   20.00    --  102.66 -77.00  90.00   70
 52  ω     74.00 134.00   1.00   20.00    --  102.66  61.00  60.00   60
 53  ω     70.00 178.00   1.00   20.00    --  102.66  77.00   0.00  108
 54  ω     58.00 118.00   1.00   20.00    --  102.66-125.00  60.00   60
 55  ω     70.00 164.00   1.00   20.00    --  102.66  77.00 -30.00   94
 56  ω     70.00 155.00   1.00   20.00    --  102.66  77.00-150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1267296000
_diffrn_orient_matrix_UB_12      -0.0840635000
_diffrn_orient_matrix_UB_13      -0.0069625000
_diffrn_orient_matrix_UB_21      -0.0988304000
_diffrn_orient_matrix_UB_22      0.0405042000
_diffrn_orient_matrix_UB_23      -0.0397552000
_diffrn_orient_matrix_UB_31      0.0361271000
_diffrn_orient_matrix_UB_32      -0.0548758000
_diffrn_orient_matrix_UB_33      -0.0686501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.901
_diffrn_reflns_theta_min         3.105
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.279
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10823
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0592
_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)+(0.0781P)²+1.9455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7825
_reflns_number_total             10823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00607c2.cif
_cod_data_source_block           cc1exp116
_cod_original_cell_volume        2829.13(11)
_cod_original_formula_sum        'C60 H66 N13 O7.50'
_cod_database_code               7710181
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'c54 h51 n13 o6'
_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   0.979
_shelx_estimated_absorpt_t_min   0.827
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O8-C61
 1.45 with sigma of 0.01
 O8-C60
 1.45 with sigma of 0.01
 C61-C59
 1.54 with sigma of 0.01
 C60-C59
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C56 \\sim C55: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C35) = Uanis(C355)
4. Rigid body (RIGU) restrains
 O8, C59, C60, C61
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) H59D(0.5) H59E(0.5)
 H59F(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5)
 H61A(0.5) H61B(0.5) C355(0.5) H35D(0.5) H35E(0.5) H35F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C28(H28A,H28B), C36(H36A,H36B), C37(H37A,H37B), C43(H43A,H43B),
  C46(H46A,H46B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C60(H60A,
 H60B), C61(H61A,H61B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C15(H15), C21(H21), C22(H22),
 C23(H23), C26(H26), C30(H30), C33(H33), C39(H39), C40(H40), C41(H41), C44(H44),
  C48(H48), C51(H51)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C35(H35A,H35B,H35C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C59(H59D,H59E,H59F), C59(H59A,H59B,H59C),
 C355(H35D,H35E,H35F)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.554
_oxdiff_exptl_absorpt_empirical_full_min 0.672
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 0.69722(19) 0.58920(13) 0.90552(9) 0.0459(4) Uani 1 1 d . . . . .
O2 O 0.83169(19) 0.68963(13) 0.83409(10) 0.0489(5) Uani 1 1 d . . . . .
O3 O 0.0923(2) 0.10600(12) 0.66178(10) 0.0511(5) Uani 1 1 d . . . . .
O4 O 0.1553(3) 0.20323(14) 0.79146(10) 0.0711(7) Uani 1 1 d . . . . .
O5 O 0.70376(17) 0.39167(13) 0.50109(9) 0.0408(4) Uani 1 1 d . . . . .
O6 O 0.4908(2) 0.24601(13) 0.44947(10) 0.0504(5) Uani 1 1 d . . . . .
N1 N 0.5942(2) 0.06348(15) 0.79080(12) 0.0437(5) Uani 1 1 d . . . . .
N2 N 0.7386(2) 0.21752(15) 0.93636(11) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.8631(2) 0.41424(15) 1.00719(11) 0.0424(5) Uani 1 1 d . . . . .
N4 N 0.8393(3) 0.47069(17) 1.06552(11) 0.0515(6) Uani 1 1 d . . . . .
N5 N 0.7558(3) 0.51926(17) 1.04710(12) 0.0523(6) Uani 1 1 d . . . . .
N6 N 0.4152(2) -0.13257(14) 0.71180(11) 0.0399(5) Uani 1 1 d . . . . .
N7 N 0.1495(2) -0.16565(14) 0.60927(11) 0.0417(5) Uani 1 1 d . . . . .
N8 N 0.0179(3) -0.19269(18) 0.57337(16) 0.0679(8) Uani 1 1 d . . . . .
N9 N -0.0133(3) -0.11749(18) 0.56371(16) 0.0675(8) Uani 1 1 d . . . . .
N10 N 0.7767(2) 0.28921(14) 0.77564(11) 0.0384(5) Uani 1 1 d . . . . .
N11 N 0.8864(2) 0.47302(14) 0.70993(11) 0.0386(5) Uani 1 1 d . . . . .
N12 N 0.9409(2) 0.56375(15) 0.71607(13) 0.0477(6) Uani 1 1 d . . . . .
N13 N 0.9300(2) 0.56919(16) 0.65271(13) 0.0464(5) Uani 1 1 d . . . . .
C1 C 0.5392(3) 0.10179(18) 0.85379(14) 0.0456(6) Uani 1 1 d . . . . .
H1A H 0.457897 0.054197 0.856254 0.055 Uiso 1 1 calc R . . . .
H1B H 0.504596 0.154784 0.849663 0.055 Uiso 1 1 calc R . . . .
C2 C 0.6435(3) 0.13367(18) 0.92087(14) 0.0454(6) Uani 1 1 d . . . . .
C3 C 0.6446(4) 0.0789(2) 0.96437(16) 0.0623(9) Uani 1 1 d . . . . .
H3 H 0.578365 0.020880 0.952811 0.075 Uiso 1 1 calc R . . . .
C4 C 0.7436(5) 0.1107(2) 1.02435(17) 0.0726(10) Uani 1 1 d . . . . .
H4 H 0.745360 0.074717 1.053811 0.087 Uiso 1 1 calc R . . . .
C5 C 0.8402(4) 0.1971(2) 1.03987(17) 0.0639(9) Uani 1 1 d . . . . .
H5 H 0.908351 0.220652 1.080175 0.077 Uiso 1 1 calc R . . . .
C6 C 0.8345(3) 0.24795(19) 0.99500(14) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.9387(3) 0.3427(2) 1.00942(16) 0.0516(7) Uani 1 1 d . . . . .
H7A H 0.997652 0.360615 1.054646 0.062 Uiso 1 1 calc R . . . .
H7B H 1.000955 0.338632 0.975314 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7938(3) 0.42558(19) 0.95136(13) 0.0459(6) Uani 1 1 d . . . . .
H8 H 0.792391 0.394170 0.905146 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7266(3) 0.49277(18) 0.97709(13) 0.0430(6) Uani 1 1 d . . . . .
C10 C 0.6242(3) 0.5285(2) 0.93952(17) 0.0560(8) Uani 1 1 d . . . . .
H10A H 0.554263 0.475845 0.905604 0.067 Uiso 1 1 calc R . . . .
H10B H 0.573675 0.562519 0.971948 0.067 Uiso 1 1 calc R . . . .
C11 C 0.6180(3) 0.59196(17) 0.84649(12) 0.0371(5) Uani 1 1 d . . . . .
C12 C 0.4732(3) 0.55207(16) 0.82532(12) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.421464 0.527213 0.854443 0.042 Uiso 1 1 calc R . . . .
C13 C 0.4015(3) 0.54782(15) 0.76137(12) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.4800(2) 0.58401(15) 0.71747(12) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.6238(3) 0.63199(17) 0.74215(13) 0.0366(5) Uani 1 1 d . . . . .
H15 H 0.674671 0.660169 0.714323 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6932(3) 0.63913(17) 0.80643(13) 0.0377(5) Uani 1 1 d . . . . .
C17 C 0.8901(3) 0.7568(2) 0.80117(18) 0.0596(8) Uani 1 1 d . . . . .
H17A H 0.900240 0.724232 0.755180 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.982024 0.794724 0.827268 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.827052 0.796260 0.799088 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.2413(2) 0.50488(16) 0.74381(13) 0.0340(5) Uani 1 1 d . . . . .
H18A H 0.201130 0.528569 0.709291 0.041 Uiso 1 1 calc R . . . .
H18B H 0.200658 0.525696 0.784918 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6299(3) -0.02533(18) 0.78706(15) 0.0467(7) Uani 1 1 d . . . . .
H19A H 0.689556 -0.017813 0.830217 0.056 Uiso 1 1 calc R . . . .
H19B H 0.684649 -0.040090 0.750394 0.056 Uiso 1 1 calc R . . . .
C20 C 0.4993(3) -0.10624(17) 0.77374(14) 0.0429(6) Uani 1 1 d . . . . .
C21 C 0.4703(4) -0.15226(19) 0.82155(16) 0.0563(8) Uani 1 1 d . . . . .
H21 H 0.532016 -0.133680 0.863648 0.068 Uiso 1 1 calc R . . . .
C22 C 0.3494(4) -0.22591(19) 0.80659(16) 0.0583(8) Uani 1 1 d . . . . .
H22 H 0.328442 -0.257457 0.838304 0.070 Uiso 1 1 calc R . . . .
C23 C 0.2610(3) -0.25155(18) 0.74419(16) 0.0494(7) Uani 1 1 d . . . . .
H23 H 0.177269 -0.299580 0.733273 0.059 Uiso 1 1 calc R . . . .
C24 C 0.2986(3) -0.20450(17) 0.69720(14) 0.0404(6) Uani 1 1 d . . . . .
C25 C 0.2133(3) -0.23647(18) 0.62546(15) 0.0471(6) Uani 1 1 d . . . . .
H25A H 0.275030 -0.253788 0.592508 0.056 Uiso 1 1 calc R . . . .
H25B H 0.137626 -0.292236 0.619844 0.056 Uiso 1 1 calc R . . . .
C26 C 0.2037(3) -0.07385(19) 0.62234(16) 0.0554(8) Uani 1 1 d . . . . .
H26 H 0.294253 -0.037904 0.646106 0.066 Uiso 1 1 calc R . . . .
C27 C 0.0983(3) -0.04353(18) 0.59355(13) 0.0448(6) Uani 1 1 d . . . . .
C28 C 0.0963(4) 0.05256(19) 0.59349(14) 0.0534(7) Uani 1 1 d . . . . .
H28A H 0.181211 0.081043 0.578484 0.064 Uiso 1 1 calc R . . . .
H28B H 0.012973 0.050115 0.562088 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1218(3) 0.20198(17) 0.67644(13) 0.0395(6) Uani 1 1 d . . . . .
C30 C 0.1230(2) 0.24833(18) 0.62808(13) 0.0368(5) Uani 1 1 d . . . . .
H30 H 0.097291 0.213402 0.581418 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1619(2) 0.34658(17) 0.64718(12) 0.0329(5) Uani 1 1 d . . . . .
C32 C 0.1964(2) 0.39830(16) 0.71683(12) 0.0331(5) Uani 1 1 d . . . . .
C33 C 0.1901(3) 0.35057(17) 0.76594(13) 0.0393(6) Uani 1 1 d . . . . .
H33 H 0.209745 0.385113 0.812694 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1556(3) 0.25404(18) 0.74664(13) 0.0425(6) Uani 1 1 d . . . . .
C35 C 0.2500(12) 0.2551(7) 0.8615(5) 0.077(3) Uani 0.5 1 d . . . A 1
H35A H 0.339618 0.290194 0.855463 0.115 Uiso 0.5 1 calc GR . . A 1
H35B H 0.266797 0.210607 0.883957 0.115 Uiso 0.5 1 calc GR . . A 1
H35C H 0.203728 0.297251 0.889341 0.115 Uiso 0.5 1 calc GR . . A 1
C36 C 0.1700(2) 0.39102(18) 0.58967(12) 0.0349(5) Uani 1 1 d . . . . .
H36A H 0.095596 0.352782 0.550411 0.042 Uiso 1 1 calc R . . . .
H36B H 0.152842 0.452751 0.605811 0.042 Uiso 1 1 calc R . . . .
C37 C 0.7121(3) 0.13038(19) 0.77816(15) 0.0455(6) Uani 1 1 d . . . . .
H37A H 0.750666 0.097508 0.739518 0.055 Uiso 1 1 calc R . . . .
H37B H 0.787496 0.154692 0.818503 0.055 Uiso 1 1 calc R . . . .
C38 C 0.6687(3) 0.21225(18) 0.76255(13) 0.0396(6) Uani 1 1 d . . . . .
C39 C 0.5311(3) 0.2060(2) 0.73301(15) 0.0475(7) Uani 1 1 d . . . . .
H39 H 0.458598 0.151290 0.724124 0.057 Uiso 1 1 calc R . . . .
C40 C 0.5030(3) 0.2825(2) 0.71693(15) 0.0479(7) Uani 1 1 d . . . . .
H40 H 0.411123 0.280162 0.697508 0.058 Uiso 1 1 calc R . . . .
C41 C 0.6128(3) 0.3622(2) 0.73003(14) 0.0429(6) Uani 1 1 d . . . . .
H41 H 0.596610 0.414629 0.719791 0.051 Uiso 1 1 calc R . . . .
C42 C 0.7482(3) 0.36255(17) 0.75888(12) 0.0361(5) Uani 1 1 d . . . . .
C43 C 0.8751(3) 0.44532(19) 0.77240(14) 0.0438(6) Uani 1 1 d . . . . .
H43A H 0.865183 0.497682 0.809683 0.053 Uiso 1 1 calc R . . . .
H43B H 0.961651 0.429037 0.786512 0.053 Uiso 1 1 calc R . . . .
C44 C 0.8427(3) 0.42090(18) 0.64340(14) 0.0400(6) Uani 1 1 d . . . . .
H44 H 0.802592 0.356346 0.625755 0.048 Uiso 1 1 calc R . . . .
C45 C 0.8695(2) 0.48238(18) 0.60693(14) 0.0375(5) Uani 1 1 d . . . . .
C46 C 0.8293(3) 0.46659(19) 0.53181(14) 0.0425(6) Uani 1 1 d . . . . .
H46A H 0.813353 0.523729 0.525112 0.051 Uiso 1 1 calc R . . . .
H46B H 0.907664 0.452331 0.508890 0.051 Uiso 1 1 calc R . . . .
C47 C 0.5786(2) 0.40003(17) 0.52506(12) 0.0328(5) Uani 1 1 d . . . . .
C48 C 0.5587(2) 0.47945(17) 0.57091(12) 0.0339(5) Uani 1 1 d . . . . .
H48 H 0.634362 0.533309 0.587836 0.041 Uiso 1 1 calc R . . . .
C49 C 0.4271(2) 0.48107(16) 0.59266(12) 0.0310(5) Uani 1 1 d . . . . .
C50 C 0.3143(2) 0.40029(17) 0.56688(12) 0.0320(5) Uani 1 1 d . . . . .
C51 C 0.3344(3) 0.32128(17) 0.51859(12) 0.0364(5) Uani 1 1 d . . . . .
H51 H 0.258129 0.267935 0.500252 0.044 Uiso 1 1 calc R . . . .
C52 C 0.4634(3) 0.32001(17) 0.49737(12) 0.0369(5) Uani 1 1 d . . . . .
C53 C 0.3737(4) 0.1659(3) 0.4170(2) 0.0852(13) Uani 1 1 d . . . . .
H53A H 0.405113 0.119145 0.384477 0.128 Uiso 1 1 calc GR . . . .
H53B H 0.299780 0.183726 0.393292 0.128 Uiso 1 1 calc GR . . . .
H53C H 0.337066 0.140713 0.451380 0.128 Uiso 1 1 calc GR . . . .
C54 C 0.4172(3) 0.57235(16) 0.64360(13) 0.0342(5) Uani 1 1 d . . . . .
H54A H 0.467671 0.624849 0.630604 0.041 Uiso 1 1 calc R . . . .
H54B H 0.317699 0.573501 0.641067 0.041 Uiso 1 1 calc R . . . .
O7 O 0.1828(4) 0.06423(19) 0.91072(14) 0.0812(8) Uani 1 1 d . . . . .
C55 C 0.3035(9) 0.1711(4) 1.0202(3) 0.150(2) Uani 1 1 d . U . . .
H55A H 0.366208 0.131001 1.020776 0.225 Uiso 1 1 calc GR . . . .
H55B H 0.290905 0.199852 1.066545 0.225 Uiso 1 1 calc GR . . . .
H55C H 0.344489 0.218978 1.001218 0.225 Uiso 1 1 calc GR . . . .
C56 C 0.1611(10) 0.1138(4) 0.9766(3) 0.149(2) Uani 1 1 d . U . . .
H56A H 0.114247 0.069965 0.998349 0.179 Uiso 1 1 calc R . . . .
H56B H 0.100367 0.154731 0.972124 0.179 Uiso 1 1 calc R . . . .
C57 C 0.0580(5) 0.0187(3) 0.8609(3) 0.1090(18) Uani 1 1 d . . . . .
H57A H 0.004859 0.063682 0.856340 0.131 Uiso 1 1 calc R . . . .
H57B H -0.002336 -0.029144 0.875148 0.131 Uiso 1 1 calc R . . . .
C58 C 0.0971(6) -0.0252(3) 0.7935(3) 0.1004(15) Uani 1 1 d . . . . .
H58A H 0.011969 -0.055807 0.759322 0.151 Uiso 1 1 calc GR . . . .
H58B H 0.147940 -0.070668 0.798029 0.151 Uiso 1 1 calc GR . . . .
H58C H 0.156894 0.022316 0.779644 0.151 Uiso 1 1 calc GR . . . .
O8 O 0.500000 0.000000 0.500000 0.1336(19) Uani 1 2 d DS TU P . .
C59 C 0.3034(9) -0.1328(6) 0.4292(4) 0.177(3) Uani 1 1 d D U . . .
H59D H 0.311704 -0.166966 0.461305 0.266 Uiso 0.5 1 calc GR . . B 1
H59E H 0.277543 -0.175878 0.382937 0.266 Uiso 0.5 1 calc GR . . B 1
H59F H 0.231076 -0.099790 0.438672 0.266 Uiso 0.5 1 calc GR . . B 1
H59A H 0.250338 -0.104143 0.403328 0.266 Uiso 0.5 1 calc GR . . C -2
H59B H 0.239273 -0.184753 0.436621 0.266 Uiso 0.5 1 calc GR . . C -2
H59C H 0.373237 -0.154898 0.403923 0.266 Uiso 0.5 1 calc GR . . C -2
C60 C 0.4376(15) -0.0668(10) 0.4363(5) 0.168(6) Uani 0.5 1 d D U . D 1
H60A H 0.505837 -0.102597 0.421989 0.202 Uiso 0.5 1 calc R . . D 1
H60B H 0.425414 -0.033387 0.403471 0.202 Uiso 0.5 1 calc R . . D 1
C61 C 0.3753(19) -0.0639(14) 0.4957(7) 0.248(12) Uani 0.5 1 d D U . D -2
H61A H 0.308018 -0.029088 0.513376 0.297 Uiso 0.5 1 calc R . . D -2
H61B H 0.393767 -0.098398 0.527061 0.297 Uiso 0.5 1 calc R . . D -2
C355 C 0.1594(12) 0.2563(7) 0.8608(5) 0.077(3) Uani 0.5 1 d . . . A 2
H35D H 0.251955 0.299698 0.879036 0.115 Uiso 0.5 1 calc GR . . A 2
H35E H 0.141502 0.214738 0.887900 0.115 Uiso 0.5 1 calc GR . . A 2
H35F H 0.087610 0.290341 0.862560 0.115 Uiso 0.5 1 calc GR . . A 2
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
C11 O1 C10 115.5(2) . . ?
C16 O2 C17 114.8(2) . . ?
C29 O3 C28 116.9(2) . . ?
C34 O4 C35 115.1(4) . . ?
C34 O4 C355 113.7(4) . . ?
C47 O5 C46 118.2(2) . . ?
C52 O6 C53 116.8(2) . . ?
C19 N1 C1 112.7(2) . . ?
C37 N1 C1 114.1(2) . . ?
C37 N1 C19 111.4(2) . . ?
C6 N2 C2 118.5(2) . . ?
N4 N3 C7 120.5(2) . . ?
N4 N3 C8 111.0(2) . . ?
C8 N3 C7 127.9(2) . . ?
N5 N4 N3 106.8(2) . . ?
N4 N5 C9 108.8(2) . . ?
C24 N6 C20 118.2(2) . . ?
N8 N7 C25 118.9(2) . . ?
N8 N7 C26 110.2(2) . . ?
C26 N7 C25 130.8(2) . . ?
N9 N8 N7 107.4(2) . . ?
N8 N9 C27 108.9(2) . . ?
C38 N10 C42 117.7(2) . . ?
N12 N11 C43 119.5(2) . . ?
C44 N11 N12 110.8(2) . . ?
C44 N11 C43 129.6(2) . . ?
N13 N12 N11 106.6(2) . . ?
N12 N13 C45 109.2(2) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 C2 116.2(2) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
N2 C2 C1 116.6(2) . . ?
N2 C2 C3 121.0(3) . . ?
C3 C2 C1 122.4(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 122.9(3) . . ?
N2 C6 C7 116.0(2) . . ?
C5 C6 C7 121.1(3) . . ?
N3 C7 C6 110.9(2) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 H8 127.5 . . ?
N3 C8 C9 104.9(2) . . ?
C9 C8 H8 127.5 . . ?
N5 C9 C10 122.3(3) . . ?
C8 C9 N5 108.5(2) . . ?
C8 C9 C10 129.0(3) . . ?
O1 C10 C9 110.9(2) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C16 116.4(2) . . ?
C12 C11 O1 124.5(2) . . ?
C12 C11 C16 119.1(2) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C18 117.8(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C18 123.4(2) . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 C54 123.2(2) . . ?
C15 C14 C54 118.3(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
O2 C16 C11 117.3(2) . . ?
O2 C16 C15 124.2(2) . . ?
C15 C16 C11 118.5(2) . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 108.6 . . ?
C13 C18 H18B 108.6 . . ?
C13 C18 C32 114.68(19) . . ?
H18A C18 H18B 107.6 . . ?
C32 C18 H18A 108.6 . . ?
C32 C18 H18B 108.6 . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
N1 C19 C20 112.8(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N6 C20 C19 115.9(2) . . ?
N6 C20 C21 121.9(2) . . ?
C21 C20 C19 122.2(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
N6 C24 C23 122.5(2) . . ?
N6 C24 C25 116.5(2) . . ?
C23 C24 C25 120.8(2) . . ?
N7 C25 C24 113.9(2) . . ?
N7 C25 H25A 108.8 . . ?
N7 C25 H25B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N7 C26 H26 127.2 . . ?
N7 C26 C27 105.6(2) . . ?
C27 C26 H26 127.2 . . ?
N9 C27 C26 107.9(2) . . ?
N9 C27 C28 122.3(3) . . ?
C26 C27 C28 129.7(3) . . ?
O3 C28 C27 107.8(2) . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O3 C29 C30 125.3(2) . . ?
O3 C29 C34 115.4(2) . . ?
C30 C29 C34 119.3(2) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 C36 117.8(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 123.3(2) . . ?
C31 C32 C18 123.7(2) . . ?
C31 C32 C33 119.0(2) . . ?
C33 C32 C18 117.3(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
O4 C34 C29 115.9(2) . . ?
O4 C34 C33 124.8(2) . . ?
C33 C34 C29 119.2(2) . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.2 . . ?
C31 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C50 C36 C31 111.85(18) . . ?
C50 C36 H36A 109.2 . . ?
C50 C36 H36B 109.2 . . ?
N1 C37 H37A 108.9 . . ?
N1 C37 H37B 108.9 . . ?
N1 C37 C38 113.5(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N10 C38 C37 114.4(2) . . ?
N10 C38 C39 122.6(2) . . ?
C39 C38 C37 122.9(2) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(2) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(2) . . ?
C42 C41 H41 120.8 . . ?
N10 C42 C41 123.1(2) . . ?
N10 C42 C43 115.0(2) . . ?
C41 C42 C43 121.9(2) . . ?
N11 C43 C42 110.4(2) . . ?
N11 C43 H43A 109.6 . . ?
N11 C43 H43B 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
N11 C44 H44 127.3 . . ?
N11 C44 C45 105.5(2) . . ?
C45 C44 H44 127.3 . . ?
N13 C45 C44 107.9(2) . . ?
N13 C45 C46 122.1(2) . . ?
C44 C45 C46 129.7(2) . . ?
O5 C46 C45 112.0(2) . . ?
O5 C46 H46A 109.2 . . ?
O5 C46 H46B 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O5 C47 C52 114.8(2) . . ?
C48 C47 O5 125.8(2) . . ?
C48 C47 C52 119.4(2) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.7(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C54 117.3(2) . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 C54 123.9(2) . . ?
C49 C50 C36 123.9(2) . . ?
C49 C50 C51 118.9(2) . . ?
C51 C50 C36 117.1(2) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 122.0(2) . . ?
C52 C51 H51 119.0 . . ?
O6 C52 C47 115.4(2) . . ?
O6 C52 C51 125.4(2) . . ?
C51 C52 C47 119.1(2) . . ?
O6 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
O6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 C54 C49 112.33(18) . . ?
C14 C54 H54A 109.1 . . ?
C14 C54 H54B 109.1 . . ?
C49 C54 H54A 109.1 . . ?
C49 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C57 O7 C56 115.3(5) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O7 C56 C55 108.9(6) . . ?
O7 C56 H56A 109.9 . . ?
O7 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O7 C57 H57A 109.8 . . ?
O7 C57 H57B 109.8 . . ?
O7 C57 C58 109.4(4) . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 O8 C60 180.0 . 2_656 ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59D 109.5 . . ?
C60 C59 H59E 109.5 . . ?
C60 C59 H59F 109.5 . . ?
C61 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C61 C59 H59C 109.5 . . ?
O8 C60 C59 119.9(9) . . ?
O8 C60 H60A 107.4 . . ?
O8 C60 H60B 107.4 . . ?
C59 C60 H60A 107.4 . . ?
C59 C60 H60B 107.4 . . ?
H60A C60 H60B 106.9 . . ?
O8 C61 C59 120.0(10) . . ?
O8 C61 H61A 107.3 . . ?
O8 C61 H61B 107.3 . . ?
C59 C61 H61A 107.3 . . ?
C59 C61 H61B 107.3 . . ?
H61A C61 H61B 106.9 . . ?
O4 C355 H35D 109.5 . . ?
O4 C355 H35E 109.5 . . ?
O4 C355 H35F 109.5 . . ?
H35D C355 H35E 109.5 . . ?
H35D C355 H35F 109.5 . . ?
H35E C355 H35F 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 C10 1.432(3) . ?
O1 C11 1.384(3) . ?
O2 C16 1.369(3) . ?
O2 C17 1.438(3) . ?
O3 C28 1.417(3) . ?
O3 C29 1.377(3) . ?
O4 C34 1.367(3) . ?
O4 C35 1.516(11) . ?
O4 C355 1.415(11) . ?
O5 C46 1.424(3) . ?
O5 C47 1.380(3) . ?
O6 C52 1.371(3) . ?
O6 C53 1.421(4) . ?
N1 C1 1.467(4) . ?
N1 C19 1.466(3) . ?
N1 C37 1.463(3) . ?
N2 C2 1.343(3) . ?
N2 C6 1.339(3) . ?
N3 N4 1.339(3) . ?
N3 C7 1.461(4) . ?
N3 C8 1.343(3) . ?
N4 N5 1.315(3) . ?
N5 C9 1.356(3) . ?
N6 C20 1.340(3) . ?
N6 C24 1.338(3) . ?
N7 N8 1.325(3) . ?
N7 C25 1.465(3) . ?
N7 C26 1.331(3) . ?
N8 N9 1.321(4) . ?
N9 C27 1.331(4) . ?
N10 C38 1.339(3) . ?
N10 C42 1.345(3) . ?
N11 N12 1.344(3) . ?
N11 C43 1.469(3) . ?
N11 C44 1.338(3) . ?
N12 N13 1.321(3) . ?
N13 C45 1.355(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(4) . ?
C2 C3 1.392(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(4) . ?
C6 C7 1.512(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.354(4) . ?
C9 C10 1.488(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.377(3) . ?
C11 C16 1.404(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.515(3) . ?
C14 C15 1.396(3) . ?
C14 C54 1.519(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C32 1.518(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(4) . ?
C20 C21 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(4) . ?
C27 C28 1.483(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.377(3) . ?
C29 C34 1.397(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(3) . ?
C31 C32 1.386(3) . ?
C31 C36 1.524(3) . ?
C32 C33 1.405(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C50 1.517(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.518(4) . ?
C38 C39 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 C43 1.504(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C45 1.363(3) . ?
C45 C46 1.486(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.378(4) . ?
C47 C52 1.399(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.403(3) . ?
C49 C50 1.392(3) . ?
C49 C54 1.522(3) . ?
C50 C51 1.398(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O7 C56 1.412(6) . ?
O7 C57 1.405(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C56 1.502(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.483(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O8 C60 1.388(8) 2_656 ?
O8 C60 1.388(8) . ?
O8 C61 1.362(9) . ?
C59 H59D 0.9600 . ?
C59 H59E 0.9600 . ?
C59 H59F 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.433(9) . ?
C59 C61 1.457(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C355 H35D 0.9600 . ?
C355 H35E 0.9600 . ?
C355 H35F 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 C11 C12 C13 -172.7(2) . . . . ?
O1 C11 C16 O2 -9.5(3) . . . . ?
O1 C11 C16 C15 170.6(2) . . . . ?
O3 C29 C30 C31 -176.4(2) . . . . ?
O3 C29 C34 O4 0.1(4) . . . . ?
O3 C29 C34 C33 178.4(2) . . . . ?
O5 C47 C48 C49 -179.6(2) . . . . ?
O5 C47 C52 O6 -1.4(3) . . . . ?
O5 C47 C52 C51 179.4(2) . . . . ?
N1 C1 C2 N2 78.4(3) . . . . ?
N1 C1 C2 C3 -100.3(3) . . . . ?
N1 C19 C20 N6 66.6(3) . . . . ?
N1 C19 C20 C21 -115.3(3) . . . . ?
N1 C37 C38 N10 156.7(2) . . . . ?
N1 C37 C38 C39 -27.3(4) . . . . ?
N2 C2 C3 C4 0.3(5) . . . . ?
N2 C6 C7 N3 54.2(3) . . . . ?
N3 N4 N5 C9 0.4(3) . . . . ?
N3 C8 C9 N5 -0.5(3) . . . . ?
N3 C8 C9 C10 -174.4(3) . . . . ?
N4 N3 C7 C6 97.3(3) . . . . ?
N4 N3 C8 C9 0.8(3) . . . . ?
N4 N5 C9 C8 0.1(3) . . . . ?
N4 N5 C9 C10 174.5(2) . . . . ?
N5 C9 C10 O1 111.4(3) . . . . ?
N6 C20 C21 C22 -1.9(5) . . . . ?
N6 C24 C25 N7 -63.9(3) . . . . ?
N7 N8 N9 C27 -0.1(4) . . . . ?
N7 C26 C27 N9 -0.9(4) . . . . ?
N7 C26 C27 C28 178.2(3) . . . . ?
N8 N7 C25 C24 -139.7(3) . . . . ?
N8 N7 C26 C27 0.8(4) . . . . ?
N8 N9 C27 C26 0.6(4) . . . . ?
N8 N9 C27 C28 -178.5(3) . . . . ?
N9 C27 C28 O3 109.3(3) . . . . ?
N10 C38 C39 C40 -0.7(4) . . . . ?
N10 C42 C43 N11 127.5(2) . . . . ?
N11 N12 N13 C45 -0.2(3) . . . . ?
N11 C44 C45 N13 0.8(3) . . . . ?
N11 C44 C45 C46 -172.7(2) . . . . ?
N12 N11 C43 C42 148.5(2) . . . . ?
N12 N11 C44 C45 -0.9(3) . . . . ?
N12 N13 C45 C44 -0.3(3) . . . . ?
N12 N13 C45 C46 173.7(2) . . . . ?
N13 C45 C46 O5 -145.8(2) . . . . ?
C1 N1 C19 C20 71.3(3) . . . . ?
C1 N1 C37 C38 -66.3(3) . . . . ?
C1 C2 C3 C4 178.9(3) . . . . ?
C2 N2 C6 C5 0.2(5) . . . . ?
C2 N2 C6 C7 179.9(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N2 0.1(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 N3 -126.1(3) . . . . ?
C6 N2 C2 C1 -179.1(3) . . . . ?
C6 N2 C2 C3 -0.4(4) . . . . ?
C7 N3 N4 N5 -172.7(2) . . . . ?
C7 N3 C8 C9 172.0(2) . . . . ?
C8 N3 N4 N5 -0.7(3) . . . . ?
C8 N3 C7 C6 -73.2(4) . . . . ?
C8 C9 C10 O1 -75.6(4) . . . . ?
C10 O1 C11 C12 9.6(4) . . . . ?
C10 O1 C11 C16 -170.4(3) . . . . ?
C11 O1 C10 C9 151.5(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C18 -178.3(2) . . . . ?
C12 C11 C16 O2 170.5(2) . . . . ?
C12 C11 C16 C15 -9.4(4) . . . . ?
C12 C13 C14 C15 -6.8(3) . . . . ?
C12 C13 C14 C54 172.1(2) . . . . ?
C12 C13 C18 C32 -81.3(3) . . . . ?
C13 C14 C15 C16 4.6(4) . . . . ?
C13 C14 C54 C49 -86.9(3) . . . . ?
C13 C18 C32 C31 -95.9(3) . . . . ?
C13 C18 C32 C33 84.1(3) . . . . ?
C14 C13 C18 C32 99.5(3) . . . . ?
C14 C15 C16 O2 -176.4(2) . . . . ?
C14 C15 C16 C11 3.5(4) . . . . ?
C15 C14 C54 C49 92.0(3) . . . . ?
C16 C11 C12 C13 7.3(4) . . . . ?
C17 O2 C16 C11 -163.2(3) . . . . ?
C17 O2 C16 C15 16.7(4) . . . . ?
C18 C13 C14 C15 172.4(2) . . . . ?
C18 C13 C14 C54 -8.6(3) . . . . ?
C18 C32 C33 C34 -177.6(2) . . . . ?
C19 N1 C1 C2 66.5(3) . . . . ?
C19 N1 C37 C38 164.7(2) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 N6 C24 C23 1.0(4) . . . . ?
C20 N6 C24 C25 -175.5(2) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 2.1(5) . . . . ?
C22 C23 C24 N6 -2.7(4) . . . . ?
C22 C23 C24 C25 173.7(3) . . . . ?
C23 C24 C25 N7 119.5(3) . . . . ?
C24 N6 C20 C19 179.5(2) . . . . ?
C24 N6 C20 C21 1.3(4) . . . . ?
C25 N7 N8 N9 -178.1(3) . . . . ?
C25 N7 C26 C27 178.0(3) . . . . ?
C26 N7 N8 N9 -0.5(4) . . . . ?
C26 N7 C25 C24 43.3(4) . . . . ?
C26 C27 C28 O3 -69.6(4) . . . . ?
C28 O3 C29 C30 15.5(4) . . . . ?
C28 O3 C29 C34 -163.1(3) . . . . ?
C29 O3 C28 C27 166.0(2) . . . . ?
C29 C30 C31 C32 -1.7(4) . . . . ?
C29 C30 C31 C36 175.8(2) . . . . ?
C30 C29 C34 O4 -178.6(3) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
C30 C31 C32 C18 179.4(2) . . . . ?
C30 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C36 C50 -85.5(3) . . . . ?
C31 C32 C33 C34 2.4(4) . . . . ?
C31 C36 C50 C49 -94.6(3) . . . . ?
C31 C36 C50 C51 83.4(3) . . . . ?
C32 C31 C36 C50 91.8(3) . . . . ?
C32 C33 C34 O4 176.1(3) . . . . ?
C32 C33 C34 C29 -2.0(4) . . . . ?
C34 C29 C30 C31 2.2(4) . . . . ?
C35 O4 C34 C29 154.4(5) . . . . ?
C35 O4 C34 C33 -23.8(6) . . . . ?
C36 C31 C32 C18 2.1(3) . . . . ?
C36 C31 C32 C33 -177.9(2) . . . . ?
C36 C50 C51 C52 -176.1(2) . . . . ?
C37 N1 C1 C2 -61.8(3) . . . . ?
C37 N1 C19 C20 -159.0(2) . . . . ?
C37 C38 C39 C40 -176.3(3) . . . . ?
C38 N10 C42 C41 1.1(4) . . . . ?
C38 N10 C42 C43 -177.8(2) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C40 C41 C42 N10 -1.1(4) . . . . ?
C40 C41 C42 C43 177.7(3) . . . . ?
C41 C42 C43 N11 -51.4(3) . . . . ?
C42 N10 C38 C37 175.8(2) . . . . ?
C42 N10 C38 C39 -0.2(4) . . . . ?
C43 N11 N12 N13 -176.1(2) . . . . ?
C43 N11 C44 C45 175.5(2) . . . . ?
C44 N11 N12 N13 0.7(3) . . . . ?
C44 N11 C43 C42 -27.7(4) . . . . ?
C44 C45 C46 O5 26.9(4) . . . . ?
C46 O5 C47 C48 8.1(3) . . . . ?
C46 O5 C47 C52 -173.9(2) . . . . ?
C47 O5 C46 C45 61.0(3) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C47 C48 C49 C54 179.8(2) . . . . ?
C48 C47 C52 O6 176.7(2) . . . . ?
C48 C47 C52 C51 -2.5(3) . . . . ?
C48 C49 C50 C36 176.0(2) . . . . ?
C48 C49 C50 C51 -2.0(3) . . . . ?
C48 C49 C54 C14 -80.5(2) . . . . ?
C49 C50 C51 C52 2.0(3) . . . . ?
C50 C49 C54 C14 99.5(2) . . . . ?
C50 C51 C52 O6 -178.8(2) . . . . ?
C50 C51 C52 C47 0.3(4) . . . . ?
C52 C47 C48 C49 2.5(3) . . . . ?
C53 O6 C52 C47 -176.0(3) . . . . ?
C53 O6 C52 C51 3.1(4) . . . . ?
C54 C14 C15 C16 -174.4(2) . . . . ?
C54 C49 C50 C36 -4.0(3) . . . . ?
C54 C49 C50 C51 178.0(2) . . . . ?
C56 O7 C57 C58 176.5(4) . . . . ?
C57 O7 C56 C55 -170.8(4) . . . . ?
C355 O4 C34 C29 -167.1(5) . . . . ?
C355 O4 C34 C33 14.7(6) . . . . ?
