data_exp_8042_xhs_autored
_audit_contact_author_address     ?
_audit_contact_author_email       ?
_audit_contact_author_phone       ?
_audit_creation_method
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_contact_author_name        ''
_audit_creation_date              2023-08-11
_diffrn_orient_matrix_UB_11       0.0442135000
_diffrn_orient_matrix_UB_12       -0.0352624000
_diffrn_orient_matrix_UB_13       0.0260208000
_diffrn_orient_matrix_UB_21       0.0705712000
_diffrn_orient_matrix_UB_22       0.0133621000
_diffrn_orient_matrix_UB_23       0.1160738000
_diffrn_orient_matrix_UB_31       -0.0847780000
_diffrn_orient_matrix_UB_32       -0.0071608000
_diffrn_orient_matrix_UB_33       0.0896502000
_diffrn_orient_matrix_type        'CrysAlisPro convention (1999,Acta A55,543-557)'
_publ_contact_author_id_orcid     ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     yellow
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-C62 \\sim O5-C62A
 with sigma of 0.02
 O5-C65 \\sim O5-C65A
 with sigma of 0.02
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C65-H65A \\sim C65A-H65C
 with sigma of 0.02
 C65-C64 \\sim C65A-C64A
 with sigma of 0.02
 C65-H65B \\sim C65A-H65D
 with sigma of 0.02
 H64A-H64B \\sim H64C-H64D
 with sigma of 0.04
 C62-H62A \\sim C62A-H62C
 with sigma of 0.02
 C62-H63B \\sim C62A-H63D
 with sigma of 0.04
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 H62A-C63 \\sim H62C-C63A
 with sigma of 0.04
 H62B-C63 \\sim H62D-C63A
 with sigma of 0.04
 C64-H63A \\sim C64A-H63C
 with sigma of 0.04
 C64-H64A \\sim C64A-H64C
 with sigma of 0.02
 C64-H64B \\sim C64A-H64D
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C62-H62B \\sim C62A-H62D
 with sigma of 0.02
 C62-H63A \\sim C62A-H63C
 with sigma of 0.04
 C63-H63A \\sim C63A-H63C
 with sigma of 0.02
 C63-H63B \\sim C63A-H63D
 with sigma of 0.02
 H62A-H62B \\sim H62C-H62D
 with sigma of 0.04
 O5-H65A \\sim O5-H65C
 with sigma of 0.04
 O5-H65B \\sim O5-H65D
 with sigma of 0.04
 C64-H63B \\sim C64A-H63D
 with sigma of 0.04
 O5-H62A \\sim O5-H62C
 with sigma of 0.04
 O5-H62B \\sim O5-H62D
 with sigma of 0.04
 O5-C64 \\sim O5-C64A
 with sigma of 0.04
 H64A-C63 \\sim H64C-C63A
 with sigma of 0.04
 O5-C63 \\sim O5-C63A
 with sigma of 0.04
 C65-H64A \\sim C65A-H64C
 with sigma of 0.04
 H64B-C63 \\sim H64D-C63A
 with sigma of 0.04
 C65-H64B \\sim C65A-H64D
 with sigma of 0.04
 C65-C63 \\sim C65A-C63A
 with sigma of 0.04
 H63A-H63B \\sim H63C-H63D
 with sigma of 0.04
 H65A-H65B \\sim H65C-H65D
 with sigma of 0.04
 H65A-C64 \\sim H65C-C64A
 with sigma of 0.04
 H65B-C64 \\sim H65D-C64A
 with sigma of 0.04
3. Rigid bond restraints
 C62, C63, C64, C65, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C62A \\sim H62C \\sim H62D \\sim C63A \\sim H63C \\sim H63D \\sim C64A \\sim
H64C \\sim H64D \\sim C65A \\sim H65C \\sim H65D \\sim O5: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C62 \\sim H62A \\sim H62B \\sim C63 \\sim H63A \\sim H63B \\sim C64 \\sim H64A
\\sim H64B \\sim C65 \\sim H65A \\sim H65B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C62) = Uanis(O5) = Uanis(C65) = Uanis(C64) = Uanis(C63)
5. Rigid body (RIGU) restrains
 C62A, H62C, H62D, C63A, H63C, H63D, C64A, H64C, H64D, C65A, H65C, H65D, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, H62A, H62B, C63, H63A, H63B, C64, H64A, H64B, C65, H65A, H65B, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=
 Sof(H64C)=Sof(H64D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=
 Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         macrocycle
_chemical_name_common             ?
_chemical_formula_sum             'C65 H55 N9 O5'
_chemical_formula_moiety          'C57 H39 N9 O3, 2(C4 H8 O)'
_chemical_formula_weight          1042.18
_chemical_melting_point           ?
_reflns_odcompleteness_completeness 86.11
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_vrf_PLAT084_exp_8042_xhs_autored
;PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The resolution is low, and the diffraction point at high angle is 
weak.
;
_vrf_PLAT340_exp_8042_xhs_autored
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01146 Ang.  
RESPONSE: This is due to the low resolution of the data.
;
_vrf_THETM01_exp_8042_xhs_autored
;PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The resolution reported is the best which could be obtained. There is 
almost no diffraction point at high angles.
;
_space_group_name_H-M_alt         'P 1 21/c 1'
_space_group_name_Hall            '-P 2ybc'
_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.
;

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

_cell_length_a                    13.0338(7)
_cell_length_b                    40.125(2)
_cell_length_c                    10.3901(6)
_cell_angle_alpha                 90
_cell_angle_beta                  95.650(5)
_cell_angle_gamma                 90
_cell_volume                      5407.4(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     100.00(10)
_cell_measurement_reflns_used     5707
_cell_measurement_theta_min       3.5690
_cell_measurement_theta_max       60.6070
_exptl_crystal_description        block
_exptl_crystal_colour             'clear light yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.280
_exptl_crystal_F_000              2192
_exptl_crystal_size_max           0.03
_exptl_crystal_size_mid           0.01
_exptl_crystal_size_min           0.01
_exptl_absorpt_coefficient_mu     0.663
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.83321
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_shelx_estimated_absorpt_T_min    0.980
_shelx_estimated_absorpt_T_max    0.993
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       100.00(10)
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            'Cu K\a'
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_monochromator   mirror
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe           x-ray
_diffrn_source                    'Rotating-anode X-ray tube'
_diffrn_source_type               'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage            ?
_diffrn_source_current            ?
_diffrn_detector                  'Hybrid Pixel Array Detector'
_diffrn_detector_type             HyPix
_diffrn_detector_area_resol_mean  10.0000
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     37.00  90.00   0.50   30.00    --   79.62-112.00 113.00  106
  2  ω     89.00 129.00   0.50   30.00    --   79.62 112.00-154.00   80
  3  ω   -107.00 -16.00   0.50   30.00    --  -81.50 112.00-154.00  182
  4  ω   -141.00-116.00   0.50   30.00    --  -81.50-112.00 113.00   50
  5  ω    -15.00  16.00   0.50   15.00    --   -0.94 -99.00   0.00   62
  6  ω     -1.00  26.00   0.50   15.00    --   -0.94 -99.00 -60.00   54
  7  ω    -14.00  15.00   0.50   15.00    --   -0.94 -99.00 -90.00   58
  8  ω      1.00  26.00   0.50   15.00    --   -0.94 -99.00-150.00   50
  9  ω    -16.00  34.00   0.50   15.00    --   -0.94 -99.00  60.00  100
 10  ω    -15.00  23.00   0.50   15.00    --   -0.94 -99.00 -30.00   76
 11  ω    -17.00   8.00   0.50   15.00    --   -0.94 -99.00-120.00   50
 12  ω     10.00  81.00   0.50   30.00    --   79.62 -99.00 -60.00  142
 13  ω      2.00  27.00   0.50   30.00    --   79.62 -19.00  60.00   50
 14  ω      7.00  33.00   0.50   30.00    --   79.62 -38.00 -30.00   52
 15  ω      5.00  39.00   0.50   30.00    --   79.62 -38.00 -60.00   68
 16  ω      3.00  28.00   0.50   30.00    --   79.62 -19.00 120.00   50
 17  ω      2.00  28.00   0.50   30.00    --   79.62 -19.00 -90.00   52
 18  ω      2.00  27.00   0.50   30.00    --   79.62 -19.00   0.00   50
 19  ω     33.00 107.00   0.50   30.00    --   79.62-125.00-180.00  148
 20  ω    -63.00 -18.00   0.50   30.00    --  -81.50  57.00 150.00   90
 21  ω    -62.00 -17.00   0.50   30.00    --  -81.50  57.00-150.00   90
 22  ω    -41.00 -16.00   0.50   30.00    --  -81.50  38.00 -60.00   50
 23  ω    -37.00 -12.00   0.50   30.00    --  -81.50  38.00 -30.00   50
 24  ω    -64.00 -37.00   0.50   30.00    --  -81.50  57.00-180.00   54
;
_diffrn_reflns_number             26005
_diffrn_reflns_av_unetI/netI      0.1226
_diffrn_reflns_av_R_equivalents   0.0961
_diffrn_reflns_theta_min          3.407
_diffrn_reflns_theta_max          61.167
_diffrn_reflns_theta_full         61.167
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -45
_diffrn_reflns_limit_k_max        44
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        11
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total              8091
_reflns_number_gt                 3927
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction         'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics     'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details      'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_number_reflns          8091
_refine_ls_number_parameters      757
_refine_ls_number_restraints      265
_refine_ls_R_factor_all           0.2060
_refine_ls_R_factor_gt            0.1126
_refine_ls_wR_factor_ref          0.3772
_refine_ls_wR_factor_gt           0.3181
_refine_ls_goodness_of_fit_ref    1.167
_refine_ls_restrained_S_all       1.154
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.322
_refine_diff_density_min          -0.333
_refine_diff_density_rms          0.074
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

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'

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
C1 C 0.5349(6) 0.8374(2) 0.3363(7) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.5437(6) 0.8292(2) 0.2115(7) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.520440 0.844297 0.144368 0.071 Uiso 1 1 calc R U . . .
C3 C 0.5862(6) 0.7993(2) 0.1817(8) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.592735 0.793838 0.093919 0.071 Uiso 1 1 calc R U . . .
C4 C 0.6200(5) 0.7767(2) 0.2793(7) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.6132(5) 0.7857(2) 0.4042(7) 0.0450(19) Uani 1 1 d . . . . .
H5 H 0.638242 0.770992 0.471611 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5712(6) 0.8156(2) 0.4354(8) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.566726 0.821442 0.523326 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6427(5) 0.7202(2) 0.3059(7) 0.0441(19) Uani 1 1 d . . . . .
H7 H 0.599213 0.722575 0.373500 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6845(5) 0.6871(2) 0.2829(7) 0.0426(19) Uani 1 1 d . . . . .
C9 C 0.7577(5) 0.6813(2) 0.1968(7) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.783967 0.699089 0.149240 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7915(6) 0.6487(2) 0.1823(7) 0.048(2) Uani 1 1 d . . . . .
H10 H 0.839103 0.643772 0.121320 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7561(5) 0.6237(2) 0.2559(7) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.779257 0.601460 0.246933 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6847(5) 0.6314(2) 0.3454(7) 0.0423(18) Uani 1 1 d . . . . .
C13 C 0.6465(6) 0.6073(2) 0.4323(7) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.596824 0.614556 0.487181 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6269(5) 0.5565(2) 0.5237(7) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.6780(7) 0.5277(2) 0.5723(9) 0.066(3) Uani 1 1 d . . . . .
H15 H 0.744600 0.522929 0.547429 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6350(7) 0.5063(2) 0.6547(9) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.673396 0.487878 0.690918 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5365(6) 0.5116(2) 0.6843(7) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.4849(6) 0.5390(3) 0.6353(11) 0.087(4) Uani 1 1 d . . . . .
H18 H 0.417285 0.543287 0.657894 0.105 Uiso 1 1 calc R U . . .
C19 C 0.5290(7) 0.5610(3) 0.5528(11) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.489976 0.579279 0.516573 0.108 Uiso 1 1 calc R U . . .
C20 C 0.4107(6) 0.4975(2) 0.8288(7) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.3254(6) 0.4767(2) 0.8249(7) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.319666 0.458155 0.767936 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2486(6) 0.4833(2) 0.9047(7) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.190993 0.468737 0.904417 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2557(6) 0.5109(2) 0.9847(7) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.3415(6) 0.5313(2) 0.9866(8) 0.055(2) Uani 1 1 d . . . . .
H24 H 0.347195 0.550121 1.042215 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4181(6) 0.5246(2) 0.9094(8) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.476633 0.538811 0.911681 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1591(6) 0.5435(2) 1.1166(7) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.194157 0.562331 1.086565 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0857(6) 0.5481(2) 1.2115(8) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.0322(6) 0.5219(2) 1.2603(9) 0.066(3) Uani 1 1 d . . . . .
H28 H 0.040677 0.499970 1.228641 0.079 Uiso 1 1 calc R U . . .
C29 C -0.0334(7) 0.5275(3) 1.3549(10) 0.075(3) Uani 1 1 d . . . . .
H29 H -0.070794 0.509730 1.388638 0.090 Uiso 1 1 calc R U . . .
C30 C -0.0429(6) 0.5598(2) 1.3988(9) 0.059(2) Uani 1 1 d . . . . .
H30 H -0.087871 0.564624 1.462844 0.071 Uiso 1 1 calc R U . . .
C31 C 0.0134(6) 0.5847(2) 1.3489(7) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.0098(5) 0.6188(2) 1.3908(7) 0.0451(19) Uani 1 1 d . . . . .
H32 H 0.049969 0.634717 1.350313 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1378(6) 0.7089(2) 1.5954(7) 0.049(2) Uani 1 1 d . . . . .
H33 H -0.199590 0.717678 1.623237 0.059 Uiso 1 1 calc R U . . .
C34 C -0.1335(5) 0.6759(2) 1.5615(7) 0.048(2) Uani 1 1 d . . . . .
H34 H -0.191202 0.661886 1.569446 0.057 Uiso 1 1 calc R U . . .
C35 C -0.0445(5) 0.6628(2) 1.5152(6) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.0404(6) 0.6834(2) 1.5092(7) 0.0426(19) Uani 1 1 d . . . . .
H36 H 0.101633 0.674633 1.479706 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0367(6) 0.7164(2) 1.5456(6) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.095287 0.730314 1.540800 0.055 Uiso 1 1 calc R U . . .
C38 C -0.0532(6) 0.7295(2) 1.5895(7) 0.0435(19) Uani 1 1 d . . . . .
C39 C -0.0159(6) 0.7871(2) 1.5693(7) 0.049(2) Uani 1 1 d . . . . .
C40 C -0.0221(6) 0.7869(2) 1.4359(7) 0.054(2) Uani 1 1 d . . . . .
H40 H -0.054191 0.768945 1.387819 0.065 Uiso 1 1 calc R U . . .
C41 C 0.0190(6) 0.8132(2) 1.3741(7) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.014994 0.813595 1.282337 0.061 Uiso 1 1 calc R U . . .
C42 C 0.0666(5) 0.8394(2) 1.4447(7) 0.046(2) Uani 1 1 d . . . . .
C43 C 0.0665(5) 0.8398(3) 1.5787(8) 0.056(2) Uani 1 1 d . . . . .
H43 H 0.092807 0.858595 1.627008 0.068 Uiso 1 1 calc R U . . .
C44 C 0.0283(6) 0.8131(2) 1.6402(7) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.032325 0.812562 1.732007 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1542(5) 0.8613(2) 1.2820(7) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.165095 0.838750 1.258980 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1901(5) 0.8878(2) 1.2013(7) 0.046(2) Uani 1 1 d . . . . .
C47 C 0.1810(6) 0.9211(2) 1.2288(8) 0.054(2) Uani 1 1 d . . . . .
H47 H 0.154701 0.927866 1.306822 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2099(6) 0.9447(2) 1.1433(8) 0.056(2) Uani 1 1 d . . . . .
H48 H 0.203661 0.967808 1.160288 0.067 Uiso 1 1 calc R U . . .
C49 C 0.2484(5) 0.9335(2) 1.0317(8) 0.052(2) Uani 1 1 d . . . . .
H49 H 0.267908 0.948981 0.969378 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2581(5) 0.8999(2) 1.0115(8) 0.051(2) Uani 1 1 d . . . . .
C51 C 0.3024(6) 0.8862(2) 0.8948(7) 0.052(2) Uani 1 1 d . . . . .
H51 H 0.296554 0.863100 0.875152 0.063 Uiso 1 1 calc R U . . .
C52 C 0.3862(5) 0.8928(2) 0.7103(7) 0.047(2) Uani 1 1 d . . . . .
C53 C 0.3397(6) 0.8679(3) 0.6342(8) 0.064(3) Uani 1 1 d . . . . .
H53 H 0.280818 0.856865 0.660735 0.077 Uiso 1 1 calc R U . . .
C54 C 0.3776(7) 0.8588(3) 0.5196(8) 0.070(3) Uani 1 1 d . . . . .
H54 H 0.345696 0.841301 0.468446 0.084 Uiso 1 1 calc R U . . .
C55 C 0.4622(6) 0.8752(2) 0.4802(7) 0.048(2) Uani 1 1 d . . . . .
C56 C 0.5117(6) 0.8993(2) 0.5551(8) 0.054(2) Uani 1 1 d . . . . .
H56 H 0.571933 0.909629 0.529262 0.064 Uiso 1 1 calc R U . . .
C57 C 0.4728(6) 0.9085(2) 0.6703(8) 0.052(2) Uani 1 1 d . . . . .
H57 H 0.505737 0.925653 0.721921 0.062 Uiso 1 1 calc R U . . .
C58 C -0.0766(7) 0.5736(3) 0.9250(8) 0.066(3) Uani 1 1 d . . . . .
H58A H -0.070494 0.549492 0.944829 0.079 Uiso 1 1 calc R U . . .
H58B H -0.009618 0.584321 0.952463 0.079 Uiso 1 1 calc R U . . .
C59 C -0.1039(7) 0.5786(3) 0.7808(9) 0.082(3) Uani 1 1 d . . . . .
H59A H -0.128962 0.557669 0.738181 0.098 Uiso 1 1 calc R U . . .
H59B H -0.044113 0.586985 0.738606 0.098 Uiso 1 1 calc R U . . .
C60 C -0.1894(8) 0.6046(3) 0.7780(9) 0.092(4) Uani 1 1 d . . . . .
H60A H -0.239228 0.602347 0.700285 0.110 Uiso 1 1 calc R U . . .
H60B H -0.161422 0.627589 0.782660 0.110 Uiso 1 1 calc R U . . .
C61 C -0.2372(7) 0.5951(3) 0.9013(10) 0.083(3) Uani 1 1 d . . . . .
H61A H -0.278537 0.613759 0.931024 0.099 Uiso 1 1 calc R U . . .
H61B H -0.282471 0.575375 0.885930 0.099 Uiso 1 1 calc R U . . .
C62 C 0.2187(19) 0.7644(5) 0.798(3) 0.110(2) Uani 0.476(19) 1 d D U P A 1
H62A H 0.144963 0.760582 0.808360 0.132 Uiso 0.476(19) 1 calc DR U P A 1
H62B H 0.227033 0.765424 0.704129 0.132 Uiso 0.476(19) 1 calc DR U P A 1
C62A C 0.291(2) 0.7772(7) 0.752(2) 0.123(8) Uani 0.524(19) 1 d D U P A 2
H62C H 0.349(5) 0.7882(15) 0.714(7) 0.13(2) Uiso 0.524(19) 1 d D U P A 2
H62D H 0.235(5) 0.7726(18) 0.684(6) 0.12(2) Uiso 0.524(19) 1 d D U P A 2
C63 C 0.282(2) 0.7377(6) 0.859(3) 0.110(2) Uani 0.476(19) 1 d D U P A 1
H63A H 0.312435 0.724027 0.793307 0.132 Uiso 0.476(19) 1 calc DR U P A 1
H63B H 0.239857 0.723043 0.910146 0.132 Uiso 0.476(19) 1 calc DR U P A 1
C63A C 0.332(2) 0.7460(7) 0.815(2) 0.129(8) Uani 0.524(19) 1 d D U P A 2
H63C H 0.402(4) 0.7422(19) 0.789(6) 0.13(2) Uiso 0.524(19) 1 d D U P A 2
H63D H 0.285(6) 0.7274(12) 0.787(6) 0.13(2) Uiso 0.524(19) 1 d D U P A 2
C64 C 0.367(2) 0.7561(6) 0.948(3) 0.110(2) Uani 0.476(19) 1 d D U P A 1
H64A H 0.360252 0.750418 1.039606 0.132 Uiso 0.476(19) 1 calc DR U P A 1
H64B H 0.435676 0.749047 0.926542 0.132 Uiso 0.476(19) 1 calc DR U P A 1
C64A C 0.331(3) 0.7536(7) 0.962(2) 0.143(10) Uani 0.524(19) 1 d D U P A 2
H64C H 0.267(5) 0.7448(16) 0.993(6) 0.13(2) Uiso 0.524(19) 1 d D U P A 2
H64D H 0.392(5) 0.7444(16) 1.012(6) 0.14(2) Uiso 0.524(19) 1 d D U P A 2
C65 C 0.3540(18) 0.7919(6) 0.928(3) 0.110(2) Uani 0.476(19) 1 d D U P A 1
H65A H 0.360946 0.803614 1.012687 0.132 Uiso 0.476(19) 1 calc DR U P A 1
H65B H 0.407523 0.800500 0.875674 0.132 Uiso 0.476(19) 1 calc DR U P A 1
C65A C 0.3306(14) 0.7902(6) 0.9692(18) 0.096(6) Uani 0.524(19) 1 d D U P A 2
H65C H 0.306(5) 0.7971(16) 1.052(3) 0.100(16) Uiso 0.524(19) 1 d D U P A 2
H65D H 0.398(3) 0.8001(16) 0.958(8) 0.10(2) Uiso 0.524(19) 1 d D U P A 2
N1 N 0.6610(5) 0.74591(19) 0.2413(6) 0.0501(17) Uani 1 1 d . . . . .
N2 N 0.6502(5) 0.66282(18) 0.3571(6) 0.0486(17) Uani 1 1 d . . . . .
N3 N 0.6744(5) 0.57721(18) 0.4403(6) 0.0492(17) Uani 1 1 d . . . . .
N4 N 0.1772(5) 0.51438(18) 1.0727(6) 0.0532(18) Uani 1 1 d . . . . .
N5 N 0.0774(4) 0.57929(17) 1.2564(6) 0.0463(16) Uani 1 1 d . . . . .
N6 N -0.0443(5) 0.62904(18) 1.4795(6) 0.0492(17) Uani 1 1 d . . . . .
N7 N 0.1088(4) 0.86746(18) 1.3819(6) 0.0485(17) Uani 1 1 d . . . . .
N8 N 0.2298(4) 0.87656(18) 1.0943(6) 0.0511(18) Uani 1 1 d . . . . .
N9 N 0.3478(5) 0.90561(19) 0.8223(6) 0.0531(18) Uani 1 1 d . . . . .
O1 O 0.4969(4) 0.86855(15) 0.3609(5) 0.0590(16) Uani 1 1 d . . . . .
O2 O 0.4912(4) 0.48821(14) 0.7584(5) 0.0546(15) Uani 1 1 d . . . . .
O3 O -0.0589(4) 0.76157(14) 1.6373(5) 0.0532(14) Uani 1 1 d . . . . .
O4 O -0.1551(5) 0.58791(16) 0.9922(5) 0.0664(17) Uani 1 1 d . . . . .
O5 O 0.2556(6) 0.7974(2) 0.8644(8) 0.110(2) Uani 1 1 d D U . . .


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
C1 C2 1.353(11) . ?
C1 C6 1.397(11) . ?
C1 O1 1.378(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(11) . ?
C4 C5 1.360(10) . ?
C4 N1 1.416(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.465(10) . ?
C7 N1 1.265(9) . ?
C8 C9 1.390(10) . ?
C8 N2 1.346(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.414(10) . ?
C12 C13 1.446(11) . ?
C12 N2 1.347(9) . ?
C13 H13 0.9500 . ?
C13 N3 1.260(10) . ?
C14 C15 1.401(11) . ?
C14 C19 1.351(11) . ?
C14 N3 1.390(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(11) . ?
C17 C18 1.361(12) . ?
C17 O2 1.384(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(11) . ?
C20 C25 1.370(11) . ?
C20 O2 1.387(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(11) . ?
C23 C24 1.384(11) . ?
C23 N4 1.446(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.451(10) . ?
C26 N4 1.286(9) . ?
C27 C28 1.383(11) . ?
C27 N5 1.345(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(11) . ?
C31 C32 1.437(11) . ?
C31 N5 1.351(9) . ?
C32 H32 0.9500 . ?
C32 N6 1.282(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(11) . ?
C33 C38 1.385(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(10) . ?
C35 C36 1.387(11) . ?
C35 N6 1.405(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(10) . ?
C38 O3 1.383(9) . ?
C39 C40 1.380(10) . ?
C39 C44 1.372(11) . ?
C39 O3 1.392(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(11) . ?
C42 C43 1.392(11) . ?
C42 N7 1.437(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.461(11) . ?
C45 N7 1.269(9) . ?
C46 C47 1.373(11) . ?
C46 N8 1.350(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(12) . ?
C50 C51 1.497(11) . ?
C50 N8 1.347(10) . ?
C51 H51 0.9500 . ?
C51 N9 1.271(10) . ?
C52 C53 1.377(11) . ?
C52 C57 1.391(11) . ?
C52 N9 1.408(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(12) . ?
C55 C56 1.362(11) . ?
C55 O1 1.387(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.395(11) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.519(13) . ?
C58 O4 1.416(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.525(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.527(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 O4 1.386(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.46(2) . ?
C62 O5 1.548(19) . ?
C62A H62C 0.992(19) . ?
C62A H62D 0.980(19) . ?
C62A C63A 1.48(2) . ?
C62A O5 1.526(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.56(2) . ?
C63A H63C 0.984(19) . ?
C63A H63D 0.988(19) . ?
C63A C64A 1.56(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.46(2) . ?
C64A H64C 0.986(19) . ?
C64A H64D 0.985(19) . ?
C64A C65A 1.47(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 O5 1.402(17) . ?
C65A H65C 0.985(19) . ?
C65A H65D 0.978(19) . ?
C65A O5 1.419(16) . ?

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
C2 C1 C6 120.1(8) . . ?
C2 C1 O1 117.6(7) . . ?
O1 C1 C6 122.1(7) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 N1 117.7(7) . . ?
C5 C4 C3 118.2(8) . . ?
C5 C4 N1 124.1(7) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(8) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 H6 120.4 . . ?
C8 C7 H7 118.0 . . ?
N1 C7 H7 118.0 . . ?
N1 C7 C8 124.0(7) . . ?
C9 C8 C7 123.1(7) . . ?
N2 C8 C7 114.4(6) . . ?
N2 C8 C9 122.4(8) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(8) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(8) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 123.6(8) . . ?
N2 C12 C11 120.7(7) . . ?
N2 C12 C13 115.6(7) . . ?
C12 C13 H13 117.7 . . ?
N3 C13 C12 124.6(7) . . ?
N3 C13 H13 117.7 . . ?
C19 C14 C15 117.1(8) . . ?
C19 C14 N3 123.2(8) . . ?
N3 C14 C15 119.5(7) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(8) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 O2 118.7(8) . . ?
C18 C17 C16 118.8(8) . . ?
C18 C17 O2 122.3(7) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(8) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 120.6(9) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 120.2(7) . . ?
C25 C20 O2 121.6(7) . . ?
O2 C20 C21 117.9(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 N4 116.7(7) . . ?
C24 C23 N4 123.7(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(8) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(8) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 H26 119.7 . . ?
N4 C26 H26 119.7 . . ?
N4 C26 C27 120.7(8) . . ?
C28 C27 C26 122.9(8) . . ?
N5 C27 C26 115.6(7) . . ?
N5 C27 C28 121.3(8) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(9) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.9(9) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(8) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 123.1(7) . . ?
N5 C31 C30 122.7(8) . . ?
N5 C31 C32 114.2(7) . . ?
C31 C32 H32 118.0 . . ?
N6 C32 C31 124.0(7) . . ?
N6 C32 H32 118.0 . . ?
C34 C33 H33 119.6 . . ?
C34 C33 C38 120.8(7) . . ?
C38 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(8) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 N6 118.5(7) . . ?
C36 C35 C34 118.9(8) . . ?
C36 C35 N6 122.7(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(7) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.1(7) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 119.1(8) . . ?
O3 C38 C33 118.0(7) . . ?
O3 C38 C37 122.8(7) . . ?
C40 C39 O3 121.3(8) . . ?
C44 C39 C40 121.5(8) . . ?
C44 C39 O3 117.1(7) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.5(8) . . ?
C41 C42 N7 121.5(7) . . ?
C43 C42 N7 118.8(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(9) . . ?
C44 C43 H43 120.2 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 119.9(7) . . ?
C43 C44 H44 120.0 . . ?
C46 C45 H45 119.0 . . ?
N7 C45 H45 119.0 . . ?
N7 C45 C46 121.9(8) . . ?
C47 C46 C45 123.4(7) . . ?
N8 C46 C45 113.5(8) . . ?
N8 C46 C47 123.0(8) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(8) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 121.2 . . ?
C47 C48 C49 117.7(8) . . ?
C49 C48 H48 121.2 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(8) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 122.2(8) . . ?
N8 C50 C49 123.3(7) . . ?
N8 C50 C51 114.5(8) . . ?
C50 C51 H51 120.2 . . ?
N9 C51 C50 119.6(8) . . ?
N9 C51 H51 120.2 . . ?
C53 C52 C57 118.7(7) . . ?
C53 C52 N9 124.6(7) . . ?
C57 C52 N9 116.5(7) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(8) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(9) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 O1 120.9(8) . . ?
C56 C55 C54 121.1(7) . . ?
C56 C55 O1 118.0(7) . . ?
C55 C56 H56 120.5 . . ?
C55 C56 C57 119.1(8) . . ?
C57 C56 H56 120.5 . . ?
C52 C57 C56 120.7(8) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
O4 C58 H58A 109.9 . . ?
O4 C58 H58B 109.9 . . ?
O4 C58 C59 108.8(8) . . ?
C58 C59 H59A 111.4 . . ?
C58 C59 H59B 111.4 . . ?
C58 C59 C60 102.1(7) . . ?
H59A C59 H59B 109.2 . . ?
C60 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
C59 C60 H60A 111.8 . . ?
C59 C60 H60B 111.8 . . ?
C59 C60 C61 99.8(9) . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60A 111.8 . . ?
C61 C60 H60B 111.8 . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
O4 C61 C60 105.8(7) . . ?
O4 C61 H61A 110.6 . . ?
O4 C61 H61B 110.6 . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C63 C62 O5 107.3(16) . . ?
O5 C62 H62A 110.3 . . ?
O5 C62 H62B 110.3 . . ?
H62C C62A H62D 109(4) . . ?
C63A C62A H62C 107(4) . . ?
C63A C62A H62D 111(4) . . ?
C63A C62A O5 103.9(16) . . ?
O5 C62A H62C 112(4) . . ?
O5 C62A H62D 113(4) . . ?
C62 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C62 C63 C64 104.2(17) . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62A C63A H63C 109(4) . . ?
C62A C63A H63D 109(4) . . ?
C62A C63A C64A 102.9(16) . . ?
H63C C63A H63D 111(4) . . ?
C64A C63A H63C 113(4) . . ?
C64A C63A H63D 112(4) . . ?
C63 C64 H64A 109.9 . . ?
C63 C64 H64B 109.9 . . ?
H64A C64 H64B 108.3 . . ?
C65 C64 C63 108.7(17) . . ?
C65 C64 H64A 109.9 . . ?
C65 C64 H64B 109.9 . . ?
C63A C64A H64C 110(4) . . ?
C63A C64A H64D 111(4) . . ?
H64C C64A H64D 111(4) . . ?
C65A C64A C63A 104.3(18) . . ?
C65A C64A H64C 110(4) . . ?
C65A C64A H64D 110(4) . . ?
C64 C65 H65A 110.2 . . ?
C64 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
O5 C65 C64 107.8(17) . . ?
O5 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
C64A C65A H65C 109(4) . . ?
C64A C65A H65D 113(4) . . ?
H65C C65A H65D 111(4) . . ?
O5 C65A C64A 99.5(16) . . ?
O5 C65A H65C 111(4) . . ?
O5 C65A H65D 113(4) . . ?
C7 N1 C4 117.8(7) . . ?
C8 N2 C12 119.5(6) . . ?
C13 N3 C14 118.0(7) . . ?
C26 N4 C23 118.6(7) . . ?
C27 N5 C31 118.3(7) . . ?
C32 N6 C35 121.0(7) . . ?
C45 N7 C42 116.6(7) . . ?
C50 N8 C46 116.4(7) . . ?
C51 N9 C52 119.3(8) . . ?
C1 O1 C55 119.8(6) . . ?
C17 O2 C20 119.8(6) . . ?
C38 O3 C39 117.6(6) . . ?
C61 O4 C58 107.2(7) . . ?
C65 O5 C62 107.9(14) . . ?
C65A O5 C62A 103.9(13) . . ?

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
C1 C2 C3 C4 0.6(14) . . . . ?
C2 C1 C6 C5 -1.6(12) . . . . ?
C2 C1 O1 C55 163.9(8) . . . . ?
C2 C3 C4 C5 -2.5(12) . . . . ?
C2 C3 C4 N1 178.7(8) . . . . ?
C3 C4 C5 C6 2.4(12) . . . . ?
C3 C4 N1 C7 -144.0(8) . . . . ?
C4 C5 C6 C1 -0.4(12) . . . . ?
C5 C4 N1 C7 37.2(11) . . . . ?
C6 C1 C2 C3 1.4(13) . . . . ?
C6 C1 O1 C55 -21.2(11) . . . . ?
C7 C8 C9 C10 -179.7(7) . . . . ?
C7 C8 N2 C12 -179.1(6) . . . . ?
C8 C7 N1 C4 -176.5(7) . . . . ?
C8 C9 C10 C11 -2.9(11) . . . . ?
C9 C8 N2 C12 -2.4(11) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C10 C11 C12 C13 -176.8(7) . . . . ?
C10 C11 C12 N2 1.1(11) . . . . ?
C11 C12 C13 N3 2.0(12) . . . . ?
C11 C12 N2 C8 -0.2(10) . . . . ?
C12 C13 N3 C14 -176.7(7) . . . . ?
C13 C12 N2 C8 177.8(7) . . . . ?
C14 C15 C16 C17 4.5(15) . . . . ?
C15 C14 C19 C18 4.6(16) . . . . ?
C15 C14 N3 C13 -156.5(8) . . . . ?
C15 C16 C17 C18 -2.8(14) . . . . ?
C15 C16 C17 O2 174.4(8) . . . . ?
C16 C17 C18 C19 2.1(17) . . . . ?
C16 C17 O2 C20 156.5(8) . . . . ?
C17 C18 C19 C14 -3.2(19) . . . . ?
C18 C17 O2 C20 -26.4(12) . . . . ?
C19 C14 C15 C16 -5.3(15) . . . . ?
C19 C14 N3 C13 29.4(13) . . . . ?
C20 C21 C22 C23 1.9(13) . . . . ?
C21 C20 C25 C24 0.1(13) . . . . ?
C21 C20 O2 C17 135.2(8) . . . . ?
C21 C22 C23 C24 -1.8(13) . . . . ?
C21 C22 C23 N4 -174.9(7) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C22 C23 N4 C26 -157.3(8) . . . . ?
C23 C24 C25 C20 0.0(13) . . . . ?
C24 C23 N4 C26 29.9(12) . . . . ?
C25 C20 C21 C22 -1.1(12) . . . . ?
C25 C20 O2 C17 -50.8(10) . . . . ?
C26 C27 C28 C29 177.1(8) . . . . ?
C26 C27 N5 C31 -177.3(6) . . . . ?
C27 C26 N4 C23 -176.1(7) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C27 N5 C31 -1.6(11) . . . . ?
C28 C29 C30 C31 -0.8(14) . . . . ?
C29 C30 C31 C32 -178.7(8) . . . . ?
C29 C30 C31 N5 0.9(13) . . . . ?
C30 C31 C32 N6 1.2(12) . . . . ?
C30 C31 N5 C27 0.3(11) . . . . ?
C31 C32 N6 C35 -179.7(7) . . . . ?
C32 C31 N5 C27 179.9(7) . . . . ?
C33 C34 C35 C36 2.6(11) . . . . ?
C33 C34 C35 N6 -178.9(7) . . . . ?
C33 C38 O3 C39 -140.8(7) . . . . ?
C34 C33 C38 C37 1.4(11) . . . . ?
C34 C33 C38 O3 -173.5(7) . . . . ?
C34 C35 C36 C37 -1.3(10) . . . . ?
C34 C35 N6 C32 150.2(7) . . . . ?
C35 C36 C37 C38 0.2(11) . . . . ?
C36 C35 N6 C32 -31.2(10) . . . . ?
C36 C37 C38 C33 -0.2(10) . . . . ?
C36 C37 C38 O3 174.5(6) . . . . ?
C37 C38 O3 C39 44.5(10) . . . . ?
C38 C33 C34 C35 -2.6(11) . . . . ?
C39 C40 C41 C42 0.4(12) . . . . ?
C40 C39 C44 C43 0.6(12) . . . . ?
C40 C39 O3 C38 37.0(10) . . . . ?
C40 C41 C42 C43 -4.1(12) . . . . ?
C40 C41 C42 N7 -179.0(7) . . . . ?
C41 C42 C43 C44 6.1(12) . . . . ?
C41 C42 N7 C45 -38.9(10) . . . . ?
C42 C43 C44 C39 -4.4(12) . . . . ?
C43 C42 N7 C45 146.2(7) . . . . ?
C44 C39 C40 C41 1.4(13) . . . . ?
C44 C39 O3 C38 -146.2(7) . . . . ?
C45 C46 C47 C48 -175.3(7) . . . . ?
C45 C46 N8 C50 175.8(6) . . . . ?
C46 C45 N7 C42 173.0(6) . . . . ?
C46 C47 C48 C49 -0.5(12) . . . . ?
C47 C46 N8 C50 -1.9(11) . . . . ?
C47 C48 C49 C50 -1.3(11) . . . . ?
C48 C49 C50 C51 -178.0(7) . . . . ?
C48 C49 C50 N8 1.5(12) . . . . ?
C49 C50 C51 N9 11.7(11) . . . . ?
C49 C50 N8 C46 0.1(11) . . . . ?
C50 C51 N9 C52 -177.8(6) . . . . ?
C51 C50 N8 C46 179.6(6) . . . . ?
C52 C53 C54 C55 -1.1(14) . . . . ?
C53 C52 C57 C56 0.1(12) . . . . ?
C53 C52 N9 C51 35.1(12) . . . . ?
C53 C54 C55 C56 3.0(13) . . . . ?
C53 C54 C55 O1 -174.7(8) . . . . ?
C54 C55 C56 C57 -3.3(12) . . . . ?
C54 C55 O1 C1 -64.4(10) . . . . ?
C55 C56 C57 C52 1.7(12) . . . . ?
C56 C55 O1 C1 117.8(9) . . . . ?
C57 C52 C53 C54 -0.5(14) . . . . ?
C57 C52 N9 C51 -150.0(7) . . . . ?
C58 C59 C60 C61 -31.6(10) . . . . ?
C59 C58 O4 C61 11.9(11) . . . . ?
C59 C60 C61 O4 41.1(11) . . . . ?
C60 C61 O4 C58 -33.5(11) . . . . ?
C62 C63 C64 C65 -4(4) . . . . ?
C62A C63A C64A C65A -22(3) . . . . ?
C63 C62 O5 C65 18(3) . . . . ?
C63 C64 C65 O5 16(4) . . . . ?
C63A C62A O5 C65A 37(2) . . . . ?
C63A C64A C65A O5 45(2) . . . . ?
C64 C65 O5 C62 -21(3) . . . . ?
C64A C65A O5 C62A -50.2(19) . . . . ?
N1 C4 C5 C6 -178.9(7) . . . . ?
N1 C7 C8 C9 7.3(12) . . . . ?
N1 C7 C8 N2 -176.0(7) . . . . ?
N2 C8 C9 C10 3.9(11) . . . . ?
N2 C12 C13 N3 -176.0(7) . . . . ?
N3 C14 C15 C16 -179.9(8) . . . . ?
N3 C14 C19 C18 178.9(10) . . . . ?
N4 C23 C24 C25 173.4(8) . . . . ?
N4 C26 C27 C28 0.4(12) . . . . ?
N4 C26 C27 N5 176.1(7) . . . . ?
N5 C27 C28 C29 1.6(14) . . . . ?
N5 C31 C32 N6 -178.4(7) . . . . ?
N6 C35 C36 C37 -179.9(7) . . . . ?
N7 C42 C43 C44 -178.9(7) . . . . ?
N7 C45 C46 C47 2.2(11) . . . . ?
N7 C45 C46 N8 -175.5(7) . . . . ?
N8 C46 C47 C48 2.2(12) . . . . ?
N8 C50 C51 N9 -167.8(7) . . . . ?
N9 C52 C53 C54 174.3(8) . . . . ?
N9 C52 C57 C56 -175.0(7) . . . . ?
O1 C1 C2 C3 176.5(8) . . . . ?
O1 C1 C6 C5 -176.4(7) . . . . ?
O1 C55 C56 C57 174.5(7) . . . . ?
O2 C17 C18 C19 -175.0(10) . . . . ?
O2 C20 C21 C22 173.0(7) . . . . ?
O2 C20 C25 C24 -173.8(7) . . . . ?
O3 C39 C40 C41 178.0(7) . . . . ?
O3 C39 C44 C43 -176.2(7) . . . . ?
O4 C58 C59 C60 14.1(11) . . . . ?
O5 C62 C63 C64 -8(3) . . . . ?
O5 C62A C63A C64A -8(3) . . . . ?

