data_1
_audit_creation_date               2024-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H89 N3, C6 H14'
_chemical_formula_sum              'C78 H103 N3'
_chemical_formula_weight           1082.63
_chemical_absolute_configuration   'unk'
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHBN
_chemical_oxdiff_usercomment       CHBN
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'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     13.00000(10)
_cell_length_b                     21.9077(2)
_cell_length_c                     23.1623(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6596.63(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      15492
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        76.8470
_cell_measurement_theta_min        3.8100
_shelx_estimated_absorpt_T_max     0.955
_shelx_estimated_absorpt_T_min     0.930
_exptl_absorpt_coefficient_mu      0.461
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.87643
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.090
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2368
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0275
_diffrn_reflns_av_unetI/netI       0.0333
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.978
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         27
_diffrn_reflns_limit_k_min         -27
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              28786
_diffrn_reflns_point_group_measured_fraction_full  0.957
_diffrn_reflns_point_group_measured_fraction_max  0.911
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           78.090
_diffrn_reflns_theta_min           2.776
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_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    -51.00 -21.00   0.50    0.80    --  -97.00  45.00-150.00   60
  2  ω    -54.00 -29.00   0.50    0.80    --  -97.00  45.00 -90.00   50
  3  ω    -16.00  35.00   0.50    0.20    --  -43.01  35.00 -94.00  102
  4  ω    103.00 129.00   0.50    0.80    --  113.75  35.00 -94.00   52
  5  ω    137.00 174.00   0.50    0.80    --  113.75  35.00 -94.00   74
  6  ω     90.00 175.00   0.50    0.80    --  113.75  98.00 105.00  170
  7  ω     50.00  94.00   0.50    0.80    --  113.75 -77.00 -90.00   88
  8  ω     41.00  66.00   0.50    0.80    --  113.75 -61.00-180.00   50
  9  ω     41.00  66.00   0.50    0.80    --  113.75 -61.00-120.00   50
 10  ω    -34.00  40.00   0.50    0.20    --   43.01 -38.00  60.00  148
 11  ω    -13.00  22.00   0.50    0.20    --   43.01 -19.00  60.00   70
 12  ω     42.00  67.00   0.50    0.80    --  113.75 -61.00 150.00   50
 13  ω     42.00  68.00   0.50    0.80    --  113.75 -61.00  60.00   52
 14  ω     75.00 103.00   0.50    0.80    --  113.75 -95.00 -60.00   56
 15  ω     52.00  95.00   0.50    0.80    --  113.75 -95.00 -30.00   86
 16  ω     56.00 105.00   0.50    0.80    --  113.75-101.00 -95.00   98
 17  ω     54.00  98.00   0.50    0.80    --  113.75-125.00-150.00   88
 18  ω     71.00 104.00   0.50    0.80    --  113.75 -95.00-180.00   66
 19  ω     21.00  58.00   0.50    0.20    --   43.01 -98.00  -1.00   74
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0527086000
_diffrn_orient_matrix_UB_12        0.0403953000
_diffrn_orient_matrix_UB_13        0.0457049000
_diffrn_orient_matrix_UB_21        -0.0067333000
_diffrn_orient_matrix_UB_22        0.0525830000
_diffrn_orient_matrix_UB_23        -0.0440238000
_diffrn_orient_matrix_UB_31        -0.1059076000
_diffrn_orient_matrix_UB_32        -0.0234245000
_diffrn_orient_matrix_UB_33        -0.0199350000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.701
_reflns_Friedel_fraction_full      0.906
_reflns_Friedel_fraction_max       0.831
_reflns_number_gt                  12007
_reflns_number_total               12870
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction          'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.589
_refine_diff_density_min           -0.533
_refine_diff_density_rms           0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 4603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.4(2)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       771
_refine_ls_number_reflns           12870
_refine_ls_number_restraints       103
_refine_ls_R_factor_all            0.0632
_refine_ls_R_factor_gt             0.0597
_refine_ls_restrained_S_all        1.067
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1150P)²+1.9536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1680
_refine_ls_wR_factor_ref           0.1716
_refine_special_details            ?
_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
 C74-C73 \\sim C75-C74 \\sim C76-C75 \\sim C77-C76 \\sim C78-C77
 with sigma of 0.005
 C72A-C68A \\sim C72-C68
 with sigma of 0.01
3. Rigid bond restraints
 N1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C68A \\sim C68 \\sim C65 \\sim C67 \\sim C66: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C72 \\sim C72A \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C31(H31A,H31B), C35(H35A,H35B), C39(H39A,H39B),
 C43(H43A,H43B), C60(H60A,H60B), C64(H64A,H64B), C68(H68A,H68B), C72(H72A,H72B),
  C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C68A(H68C,
 H68D), C72A(H72C,H72D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C20(H20), C23(H23), C26(H26), C46(H46), C49(H49), C52(H52),
 C55(H55)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.4464(2) 0.59835(12) 0.59023(11) 0.0303(5) Uani 1 1 d . U . . .
 N2 N 0.5187(3) 0.58203(18) 0.62137(16) 0.0523(8) Uani 1 1 d . U . . .
 N3 N 0.5926(3) 0.5710(2) 0.6462(2) 0.0687(11) Uani 1 1 d . U . . .
 C1 C 0.3460(2) 0.57836(13) 0.60621(12) 0.0236(5) Uani 1 1 d . . . . .
 C2 C 0.2834(2) 0.61492(12) 0.64174(12) 0.0231(5) Uani 1 1 d . . . . .
 C3 C 0.1830(2) 0.59818(13) 0.65444(12) 0.0254(5) Uani 1 1 d . . . . .
 C4 C 0.1424(2) 0.54335(13) 0.63315(12) 0.0260(5) Uani 1 1 d . . . . .
 H4 H 0.073823 0.531507 0.641949 0.031 Uiso 1 1 calc R U . . .
 C5 C 0.2049(2) 0.50661(12) 0.59877(12) 0.0244(5) Uani 1 1 d . . . . .
 C6 C 0.3046(2) 0.52386(12) 0.58475(11) 0.0226(5) Uani 1 1 d . . . . .
 C7 C 0.2171(2) 0.68802(13) 0.70892(13) 0.0282(6) Uani 1 1 d . . . . .
 H7A H 0.236169 0.679460 0.749503 0.034 Uiso 1 1 calc R U . . .
 H7B H 0.195668 0.731279 0.706099 0.034 Uiso 1 1 calc R U . . .
 C8 C 0.1275(2) 0.64582(13) 0.69018(13) 0.0289(6) Uani 1 1 d . . . . .
 C9 C 0.0471(3) 0.68063(16) 0.65430(15) 0.0360(7) Uani 1 1 d . . . . .
 H9A H 0.079851 0.697491 0.619696 0.054 Uiso 1 1 calc R U . . .
 H9B H 0.018260 0.713932 0.677463 0.054 Uiso 1 1 calc R U . . .
 H9C H -0.008101 0.652649 0.642893 0.054 Uiso 1 1 calc R U . . .
 C10 C 0.0731(3) 0.61802(15) 0.74263(14) 0.0352(7) Uani 1 1 d . . . . .
 H10A H 0.015955 0.592331 0.729554 0.053 Uiso 1 1 calc R U . . .
 H10B H 0.046524 0.650788 0.767268 0.053 Uiso 1 1 calc R U . . .
 H10C H 0.122020 0.593157 0.764617 0.053 Uiso 1 1 calc R U . . .
 C11 C 0.1763(2) 0.44541(13) 0.57234(12) 0.0242(5) Uani 1 1 d . . . . .
 C12 C 0.0865(2) 0.45242(15) 0.52966(15) 0.0334(6) Uani 1 1 d . . . . .
 H12A H 0.024490 0.464900 0.550649 0.050 Uiso 1 1 calc R U . . .
 H12B H 0.073908 0.413347 0.510315 0.050 Uiso 1 1 calc R U . . .
 H12C H 0.103793 0.483496 0.500816 0.050 Uiso 1 1 calc R U . . .
 C13 C 0.1472(3) 0.39977(14) 0.61973(14) 0.0337(6) Uani 1 1 d . . . . .
 H13A H 0.204471 0.395644 0.646945 0.051 Uiso 1 1 calc R U . . .
 H13B H 0.132306 0.359996 0.602264 0.051 Uiso 1 1 calc R U . . .
 H13C H 0.086130 0.414491 0.640282 0.051 Uiso 1 1 calc R U . . .
 C14 C 0.2753(2) 0.42585(14) 0.54023(14) 0.0286(6) Uani 1 1 d . . . . .
 H14A H 0.259714 0.418393 0.498992 0.034 Uiso 1 1 calc R U . . .
 H14B H 0.302200 0.387511 0.557096 0.034 Uiso 1 1 calc R U . . .
 C15 C 0.3114(2) 0.67610(12) 0.66848(12) 0.0248(5) Uani 1 1 d . . . . .
 C16 C 0.3296(2) 0.72635(12) 0.62382(12) 0.0262(6) Uani 1 1 d . . . . .
 C17 C 0.2687(3) 0.74484(13) 0.57858(13) 0.0300(6) Uani 1 1 d . . . . .
 H17 H 0.207021 0.723248 0.570521 0.036 Uiso 1 1 calc R U . . .
 C18 C 0.2958(3) 0.79493(14) 0.54401(13) 0.0308(6) Uani 1 1 d . . . . .
 C19 C 0.3878(3) 0.82577(13) 0.55582(13) 0.0298(6) Uani 1 1 d . . . . .
 C20 C 0.4523(2) 0.80476(13) 0.59999(13) 0.0284(6) Uani 1 1 d . . . . .
 H20 H 0.516023 0.824663 0.606866 0.034 Uiso 1 1 calc R U . . .
 C21 C 0.4242(2) 0.75538(13) 0.63375(12) 0.0268(6) Uani 1 1 d . . . . .
 C22 C 0.4774(2) 0.72359(12) 0.68110(12) 0.0250(5) Uani 1 1 d . . . . .
 C23 C 0.5749(2) 0.73074(13) 0.70461(13) 0.0270(6) Uani 1 1 d . . . . .
 H23 H 0.618953 0.761805 0.690186 0.032 Uiso 1 1 calc R U . . .
 C24 C 0.6091(2) 0.69298(13) 0.74908(13) 0.0275(6) Uani 1 1 d . . . . .
 C25 C 0.5413(2) 0.64887(13) 0.77198(13) 0.0276(6) Uani 1 1 d . . . . .
 C26 C 0.4437(2) 0.64142(12) 0.74713(12) 0.0271(6) Uani 1 1 d . . . . .
 H26 H 0.398439 0.611194 0.761914 0.033 Uiso 1 1 calc R U . . .
 C27 C 0.4128(2) 0.67733(12) 0.70161(12) 0.0251(5) Uani 1 1 d . . . . .
 C28 C 0.2245(3) 0.81190(17) 0.49326(16) 0.0450(9) Uani 1 1 d . . . . .
 C29 C 0.1097(3) 0.81203(19) 0.51029(19) 0.0517(10) Uani 1 1 d . . . . .
 H29A H 0.089297 0.770920 0.522406 0.078 Uiso 1 1 calc R U . . .
 H29B H 0.068120 0.824576 0.477052 0.078 Uiso 1 1 calc R U . . .
 H29C H 0.098833 0.840677 0.542203 0.078 Uiso 1 1 calc R U . . .
 C30 C 0.2379(4) 0.7631(3) 0.44621(18) 0.0620(12) Uani 1 1 d . . . . .
 H30A H 0.308756 0.764075 0.431794 0.093 Uiso 1 1 calc R U . . .
 H30B H 0.190276 0.771418 0.414370 0.093 Uiso 1 1 calc R U . . .
 H30C H 0.223211 0.722749 0.462464 0.093 Uiso 1 1 calc R U . . .
 C31 C 0.2457(4) 0.8775(2) 0.4730(3) 0.0709(14) Uani 1 1 d . . . . .
 H31A H 0.210087 0.884880 0.435907 0.085 Uiso 1 1 calc R U . . .
 H31B H 0.217969 0.906666 0.501792 0.085 Uiso 1 1 calc R U . . .
 C32 C 0.4220(3) 0.88267(15) 0.52227(16) 0.0373(7) Uani 1 1 d . . . . .
 C33 C 0.4095(4) 0.93835(17) 0.5605(3) 0.0679(15) Uani 1 1 d . . . . .
 H33A H 0.336666 0.943781 0.570124 0.102 Uiso 1 1 calc R U . . .
 H33B H 0.434622 0.974567 0.540071 0.102 Uiso 1 1 calc R U . . .
 H33C H 0.449204 0.932695 0.596091 0.102 Uiso 1 1 calc R U . . .
 C34 C 0.5341(3) 0.87715(16) 0.50255(16) 0.0402(8) Uani 1 1 d . . . . .
 H34A H 0.579615 0.879760 0.536177 0.060 Uiso 1 1 calc R U . . .
 H34B H 0.550110 0.910345 0.475658 0.060 Uiso 1 1 calc R U . . .
 H34C H 0.544191 0.837820 0.483217 0.060 Uiso 1 1 calc R U . . .
 C35 C 0.3580(4) 0.8883(3) 0.4656(2) 0.0694(15) Uani 1 1 d . . . . .
 H35A H 0.368216 0.929645 0.449439 0.083 Uiso 1 1 calc R U . . .
 H35B H 0.384930 0.858562 0.437203 0.083 Uiso 1 1 calc R U . . .
 C36 C 0.7199(2) 0.70076(15) 0.77002(15) 0.0339(7) Uani 1 1 d . . . . .
 C37 C 0.7314(3) 0.76076(18) 0.8039(2) 0.0465(9) Uani 1 1 d . . . . .
 H37A H 0.707211 0.794857 0.780148 0.070 Uiso 1 1 calc R U . . .
 H37B H 0.803918 0.767054 0.813854 0.070 Uiso 1 1 calc R U . . .
 H37C H 0.690414 0.758578 0.839371 0.070 Uiso 1 1 calc R U . . .
 C38 C 0.7942(3) 0.7033(2) 0.7188(2) 0.0526(10) Uani 1 1 d . . . . .
 H38A H 0.781369 0.668505 0.693221 0.079 Uiso 1 1 calc R U . . .
 H38B H 0.865165 0.701643 0.732963 0.079 Uiso 1 1 calc R U . . .
 H38C H 0.783541 0.741405 0.697458 0.079 Uiso 1 1 calc R U . . .
 C39 C 0.7523(3) 0.64580(19) 0.80727(19) 0.0470(9) Uani 1 1 d . . . . .
 H39A H 0.766572 0.610559 0.781740 0.056 Uiso 1 1 calc R U . . .
 H39B H 0.816736 0.655965 0.827939 0.056 Uiso 1 1 calc R U . . .
 C40 C 0.5709(3) 0.60679(15) 0.82251(14) 0.0357(7) Uani 1 1 d . . . . .
 C41 C 0.4879(3) 0.6087(2) 0.86930(16) 0.0476(9) Uani 1 1 d . . . . .
 H41A H 0.477031 0.650993 0.881624 0.071 Uiso 1 1 calc R U . . .
 H41B H 0.509930 0.584125 0.902423 0.071 Uiso 1 1 calc R U . . .
 H41C H 0.423473 0.592150 0.853828 0.071 Uiso 1 1 calc R U . . .
 C42 C 0.5811(4) 0.54086(17) 0.79995(19) 0.0508(9) Uani 1 1 d . . . . .
 H42A H 0.514141 0.526686 0.785837 0.076 Uiso 1 1 calc R U . . .
 H42B H 0.604410 0.514219 0.831311 0.076 Uiso 1 1 calc R U . . .
 H42C H 0.631177 0.539767 0.768350 0.076 Uiso 1 1 calc R U . . .
 C43 C 0.6721(3) 0.62807(19) 0.85030(17) 0.0457(9) Uani 1 1 d . . . . .
 H43A H 0.657691 0.663455 0.875631 0.055 Uiso 1 1 calc R U . . .
 H43B H 0.699390 0.594792 0.874816 0.055 Uiso 1 1 calc R U . . .
 C44 C 0.3580(2) 0.47749(12) 0.54574(11) 0.0229(5) Uani 1 1 d . . . . .
 C45 C 0.4601(2) 0.45435(12) 0.56999(12) 0.0233(5) Uani 1 1 d . . . . .
 C46 C 0.4771(2) 0.42199(13) 0.61997(12) 0.0264(6) Uani 1 1 d . . . . .
 H46 H 0.420593 0.412270 0.644324 0.032 Uiso 1 1 calc R U . . .
 C47 C 0.5766(2) 0.40303(13) 0.63562(13) 0.0273(6) Uani 1 1 d . . . . .
 C48 C 0.6601(2) 0.41921(13) 0.59965(14) 0.0288(6) Uani 1 1 d . . . . .
 C49 C 0.6413(2) 0.45196(13) 0.54850(13) 0.0265(5) Uani 1 1 d . . . . .
 H49 H 0.697258 0.462942 0.524221 0.032 Uiso 1 1 calc R U . . .
 C50 C 0.5421(2) 0.46837(13) 0.53318(12) 0.0250(5) Uani 1 1 d . . . . .
 C51 C 0.5004(2) 0.49886(13) 0.48164(12) 0.0245(5) Uani 1 1 d . . . . .
 C52 C 0.5472(2) 0.51776(13) 0.43110(12) 0.0267(5) Uani 1 1 d . . . . .
 H52 H 0.619715 0.514468 0.427240 0.032 Uiso 1 1 calc R U . . .
 C53 C 0.4890(2) 0.54171(13) 0.38551(13) 0.0284(6) Uani 1 1 d . . . . .
 C54 C 0.3816(2) 0.54687(13) 0.39144(12) 0.0278(6) Uani 1 1 d . . . . .
 C55 C 0.3352(2) 0.52826(13) 0.44378(12) 0.0265(6) Uani 1 1 d . . . . .
 H55 H 0.262972 0.532376 0.448579 0.032 Uiso 1 1 calc R U . . .
 C56 C 0.3942(2) 0.50404(12) 0.48822(12) 0.0241(5) Uani 1 1 d . . . . .
 C57 C 0.7730(2) 0.40553(16) 0.61600(16) 0.0382(7) Uani 1 1 d . . . . .
 C58 C 0.8199(3) 0.46526(18) 0.63867(17) 0.0445(9) Uani 1 1 d . . . . .
 H58A H 0.814165 0.496948 0.608979 0.067 Uiso 1 1 calc R U . . .
 H58B H 0.892579 0.458688 0.648060 0.067 Uiso 1 1 calc R U . . .
 H58C H 0.782922 0.478250 0.673427 0.067 Uiso 1 1 calc R U . . .
 C59 C 0.8339(3) 0.3834(2) 0.56423(19) 0.0473(9) Uani 1 1 d . . . . .
 H59A H 0.797961 0.348928 0.546290 0.071 Uiso 1 1 calc R U . . .
 H59B H 0.902393 0.370309 0.576774 0.071 Uiso 1 1 calc R U . . .
 H59C H 0.840544 0.416625 0.536158 0.071 Uiso 1 1 calc R U . . .
 C60 C 0.7782(3) 0.35622(19) 0.6633(2) 0.0496(10) Uani 1 1 d . . . . .
 H60A H 0.767219 0.315736 0.645315 0.060 Uiso 1 1 calc R U . . .
 H60B H 0.847861 0.356401 0.680490 0.060 Uiso 1 1 calc R U . . .
 C61 C 0.5899(3) 0.36179(14) 0.68841(14) 0.0321(6) Uani 1 1 d . . . . .
 C62 C 0.5184(3) 0.38027(16) 0.73821(14) 0.0414(8) Uani 1 1 d . . . . .
 H62A H 0.526153 0.424005 0.745965 0.062 Uiso 1 1 calc R U . . .
 H62B H 0.536496 0.357011 0.772889 0.062 Uiso 1 1 calc R U . . .
 H62C H 0.446919 0.371599 0.727549 0.062 Uiso 1 1 calc R U . . .
 C63 C 0.5627(3) 0.29635(14) 0.67042(14) 0.0328(6) Uani 1 1 d . . . . .
 H63A H 0.491125 0.294886 0.657282 0.049 Uiso 1 1 calc R U . . .
 H63B H 0.571513 0.268952 0.703503 0.049 Uiso 1 1 calc R U . . .
 H63C H 0.608251 0.283411 0.638993 0.049 Uiso 1 1 calc R U . . .
 C64 C 0.7002(3) 0.36496(18) 0.71053(17) 0.0459(9) Uani 1 1 d . . . . .
 H64A H 0.711635 0.405135 0.729021 0.055 Uiso 1 1 calc R U . . .
 H64B H 0.710357 0.333074 0.740279 0.055 Uiso 1 1 calc R U . . .
 C65 C 0.5463(3) 0.56036(16) 0.33006(14) 0.0368(7) Uani 1 1 d . U . . .
 C66 C 0.6119(4) 0.6170(2) 0.3409(2) 0.0600(12) Uani 1 1 d . U . . .
 H66A H 0.569095 0.649235 0.357609 0.090 Uiso 1 1 calc R U . . .
 H66B H 0.641180 0.631174 0.304270 0.090 Uiso 1 1 calc R U . . .
 H66C H 0.667683 0.606806 0.367683 0.090 Uiso 1 1 calc R U . . .
 C67 C 0.6166(3) 0.5085(2) 0.31026(17) 0.0502(9) Uani 1 1 d . U . . .
 H67A H 0.670382 0.501707 0.339227 0.075 Uiso 1 1 calc R U . . .
 H67B H 0.648445 0.519338 0.273318 0.075 Uiso 1 1 calc R U . . .
 H67C H 0.576094 0.471063 0.305565 0.075 Uiso 1 1 calc R U . . .
 C68 C 0.4691(4) 0.5652(3) 0.2787(2) 0.0392(11) Uani 0.721(8) 1 d D U P A 1
 H68A H 0.503693 0.584420 0.245251 0.047 Uiso 0.721(8) 1 calc R U P A 1
 H68B H 0.446659 0.523818 0.267123 0.047 Uiso 0.721(8) 1 calc R U P A 1
 C69 C 0.3113(3) 0.57045(16) 0.34299(14) 0.0357(7) Uani 1 1 d . U . . .
 C70 C 0.2419(4) 0.5195(2) 0.3217(3) 0.0713(15) Uani 1 1 d . U . . .
 H70A H 0.284033 0.484759 0.309441 0.107 Uiso 1 1 calc R U . . .
 H70B H 0.201059 0.534178 0.288944 0.107 Uiso 1 1 calc R U . . .
 H70C H 0.195843 0.506766 0.352920 0.107 Uiso 1 1 calc R U . . .
 C71 C 0.2438(5) 0.6224(2) 0.3640(2) 0.0697(15) Uani 1 1 d . U . . .
 H71A H 0.197873 0.607513 0.394393 0.105 Uiso 1 1 calc R U . . .
 H71B H 0.202833 0.638071 0.331698 0.105 Uiso 1 1 calc R U . . .
 H71C H 0.287212 0.655181 0.379333 0.105 Uiso 1 1 calc R U . . .
 C72 C 0.3767(4) 0.6027(3) 0.2957(2) 0.0404(12) Uani 0.721(8) 1 d D U P A 1
 H72A H 0.333440 0.609890 0.261211 0.048 Uiso 0.721(8) 1 calc R U P A 1
 H72B H 0.400018 0.642839 0.310312 0.048 Uiso 0.721(8) 1 calc R U P A 1
 C73 C 0.6595(10) 0.2417(6) 0.4991(7) 0.177(3) Uani 1 1 d D U . . .
 H73A H 0.704355 0.256042 0.467903 0.266 Uiso 1 1 calc R U . . .
 H73B H 0.654204 0.197132 0.497516 0.266 Uiso 1 1 calc R U . . .
 H73C H 0.688358 0.254025 0.536383 0.266 Uiso 1 1 calc R U . . .
 C74 C 0.5558(11) 0.2689(6) 0.4922(6) 0.172(2) Uani 1 1 d D U . . .
 H74A H 0.504711 0.236075 0.485878 0.206 Uiso 1 1 calc R U . . .
 H74B H 0.536748 0.291016 0.527877 0.206 Uiso 1 1 calc R U . . .
 C75 C 0.5539(11) 0.3112(6) 0.4432(5) 0.166(2) Uani 1 1 d D U . . .
 H75A H 0.580767 0.288666 0.409301 0.199 Uiso 1 1 calc R U . . .
 H75B H 0.603979 0.344007 0.451715 0.199 Uiso 1 1 calc R U . . .
 C76 C 0.4572(9) 0.3411(6) 0.4249(5) 0.158(2) Uani 1 1 d D U . . .
 H76A H 0.422620 0.356806 0.459990 0.190 Uiso 1 1 calc R U . . .
 H76B H 0.475608 0.376882 0.400959 0.190 Uiso 1 1 calc R U . . .
 C77 C 0.3820(8) 0.3048(5) 0.3926(5) 0.152(2) Uani 1 1 d D U . . .
 H77A H 0.362109 0.268270 0.415172 0.182 Uiso 1 1 calc R U . . .
 H77B H 0.412095 0.291122 0.355550 0.182 Uiso 1 1 calc R U . . .
 C78 C 0.2916(8) 0.3433(4) 0.3819(4) 0.129(3) Uani 1 1 d D U . . .
 H78A H 0.255091 0.328404 0.347696 0.194 Uiso 1 1 calc R U . . .
 H78B H 0.313660 0.385514 0.375542 0.194 Uiso 1 1 calc R U . . .
 H78C H 0.245637 0.341613 0.415442 0.194 Uiso 1 1 calc R U . . .
 C68A C 0.4720(10) 0.6013(7) 0.2927(5) 0.038(2) Uani 0.279(8) 1 d D U P A 2
 H68C H 0.461030 0.641191 0.311884 0.045 Uiso 0.279(8) 1 calc R U P A 2
 H68D H 0.502385 0.608782 0.254169 0.045 Uiso 0.279(8) 1 calc R U P A 2
 C72A C 0.3712(9) 0.5680(7) 0.2867(5) 0.039(2) Uani 0.279(8) 1 d D U P A 2
 H72C H 0.384293 0.524940 0.276076 0.047 Uiso 0.279(8) 1 calc R U P A 2
 H72D H 0.330007 0.586933 0.255505 0.047 Uiso 0.279(8) 1 calc R U P A 2


_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_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 N2 1.238(5) . ?
 N1 C1 1.426(4) . ?
 N2 N3 1.145(6) . ?
 C1 C2 1.407(4) . ?
 C1 C6 1.401(4) . ?
 C2 C3 1.388(4) . ?
 C2 C15 1.521(4) . ?
 C3 C4 1.402(4) . ?
 C3 C8 1.515(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.394(4) . ?
 C5 C6 1.389(4) . ?
 C5 C11 1.520(4) . ?
 C6 C44 1.526(4) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.549(4) . ?
 C7 C15 1.564(4) . ?
 C8 C9 1.538(4) . ?
 C8 C10 1.532(4) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 C12 1.538(4) . ?
 C11 C13 1.532(4) . ?
 C11 C14 1.548(4) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?
 C14 C44 1.566(4) . ?
 C15 C16 1.529(4) . ?
 C15 C27 1.526(4) . ?
 C16 C17 1.374(4) . ?
 C16 C21 1.404(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.403(4) . ?
 C18 C19 1.400(5) . ?
 C18 C28 1.542(5) . ?
 C19 C20 1.400(4) . ?
 C19 C32 1.535(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.384(4) . ?
 C21 C22 1.472(4) . ?
 C22 C23 1.389(4) . ?
 C22 C27 1.399(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.394(4) . ?
 C24 C25 1.412(4) . ?
 C24 C36 1.530(4) . ?
 C25 C26 1.402(4) . ?
 C25 C40 1.539(4) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.376(4) . ?
 C28 C29 1.544(7) . ?
 C28 C30 1.536(6) . ?
 C28 C31 1.537(6) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C35 1.489(8) . ?
 C32 C33 1.516(5) . ?
 C32 C34 1.532(5) . ?
 C32 C35 1.558(6) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C36 C37 1.538(5) . ?
 C36 C38 1.530(5) . ?
 C36 C39 1.540(5) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C43 1.494(6) . ?
 C40 C41 1.530(5) . ?
 C40 C42 1.542(5) . ?
 C40 C43 1.537(5) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C44 C45 1.528(4) . ?
 C44 C56 1.528(4) . ?
 C45 C46 1.375(4) . ?
 C45 C50 1.399(4) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.407(4) . ?
 C47 C48 1.413(4) . ?
 C47 C61 1.530(4) . ?
 C48 C49 1.406(4) . ?
 C48 C57 1.546(4) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.385(4) . ?
 C50 C51 1.471(4) . ?
 C51 C52 1.382(4) . ?
 C51 C56 1.394(4) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.401(4) . ?
 C53 C54 1.407(4) . ?
 C53 C65 1.540(4) . ?
 C54 C55 1.414(4) . ?
 C54 C69 1.537(4) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.389(4) . ?
 C57 C58 1.536(5) . ?
 C57 C59 1.516(6) . ?
 C57 C60 1.540(5) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C64 1.504(6) . ?
 C61 C62 1.535(5) . ?
 C61 C63 1.534(4) . ?
 C61 C64 1.525(5) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C65 C66 1.526(6) . ?
 C65 C67 1.530(5) . ?
 C65 C68 1.559(6) . ?
 C65 C68A 1.577(14) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 H68A 0.9900 . ?
 C68 H68B 0.9900 . ?
 C68 C72 1.507(7) . ?
 C69 C70 1.517(6) . ?
 C69 C71 1.517(5) . ?
 C69 C72 1.556(6) . ?
 C69 C72A 1.519(13) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C73 H73A 0.9800 . ?
 C73 H73B 0.9800 . ?
 C73 H73C 0.9800 . ?
 C73 C74 1.482(8) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.465(8) . ?
 C75 H75A 0.9900 . ?
 C75 H75B 0.9900 . ?
 C75 C76 1.480(8) . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.465(7) . ?
 C77 H77A 0.9900 . ?
 C77 H77B 0.9900 . ?
 C77 C78 1.468(8) . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C68A H68C 0.9900 . ?
 C68A H68D 0.9900 . ?
 C68A C72A 1.506(12) . ?
 C72A H72C 0.9900 . ?
 C72A H72D 0.9900 . ?

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
 N2 N1 C1 117.1(3) . . ?
 N3 N2 N1 172.2(5) . . ?
 C2 C1 N1 120.4(2) . . ?
 C6 C1 N1 121.4(2) . . ?
 C6 C1 C2 118.1(3) . . ?
 C1 C2 C15 127.0(2) . . ?
 C3 C2 C1 121.2(3) . . ?
 C3 C2 C15 111.8(2) . . ?
 C2 C3 C4 120.4(3) . . ?
 C2 C3 C8 112.4(2) . . ?
 C4 C3 C8 127.1(3) . . ?
 C3 C4 H4 120.8 . . ?
 C5 C4 C3 118.4(3) . . ?
 C5 C4 H4 120.8 . . ?
 C4 C5 C11 126.7(3) . . ?
 C6 C5 C4 121.4(3) . . ?
 C6 C5 C11 112.0(2) . . ?
 C1 C6 C44 127.0(2) . . ?
 C5 C6 C1 120.5(3) . . ?
 C5 C6 C44 112.4(2) . . ?
 H7A C7 H7B 108.3 . . ?
 C8 C7 H7A 109.9 . . ?
 C8 C7 H7B 109.9 . . ?
 C8 C7 C15 108.8(2) . . ?
 C15 C7 H7A 109.9 . . ?
 C15 C7 H7B 109.9 . . ?
 C3 C8 C7 101.9(2) . . ?
 C3 C8 C9 111.7(3) . . ?
 C3 C8 C10 112.3(2) . . ?
 C9 C8 C7 111.5(3) . . ?
 C10 C8 C7 111.2(3) . . ?
 C10 C8 C9 108.2(3) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C5 C11 C12 110.9(2) . . ?
 C5 C11 C13 110.3(2) . . ?
 C5 C11 C14 103.6(2) . . ?
 C12 C11 C14 110.5(2) . . ?
 C13 C11 C12 109.8(2) . . ?
 C13 C11 C14 111.7(2) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C11 C14 H14A 109.8 . . ?
 C11 C14 H14B 109.8 . . ?
 C11 C14 C44 109.4(2) . . ?
 H14A C14 H14B 108.2 . . ?
 C44 C14 H14A 109.8 . . ?
 C44 C14 H14B 109.8 . . ?
 C2 C15 C7 101.8(2) . . ?
 C2 C15 C16 113.3(2) . . ?
 C2 C15 C27 115.3(2) . . ?
 C16 C15 C7 114.0(2) . . ?
 C27 C15 C7 111.9(2) . . ?
 C27 C15 C16 101.2(2) . . ?
 C17 C16 C15 129.7(3) . . ?
 C17 C16 C21 119.7(3) . . ?
 C21 C16 C15 110.5(3) . . ?
 C16 C17 H17 119.3 . . ?
 C16 C17 C18 121.4(3) . . ?
 C18 C17 H17 119.3 . . ?
 C17 C18 C28 118.2(3) . . ?
 C19 C18 C17 118.7(3) . . ?
 C19 C18 C28 123.1(3) . . ?
 C18 C19 C20 119.7(3) . . ?
 C18 C19 C32 122.7(3) . . ?
 C20 C19 C32 117.6(3) . . ?
 C19 C20 H20 119.6 . . ?
 C21 C20 C19 120.8(3) . . ?
 C21 C20 H20 119.6 . . ?
 C16 C21 C22 108.6(2) . . ?
 C20 C21 C16 119.5(3) . . ?
 C20 C21 C22 131.9(3) . . ?
 C23 C22 C21 131.9(3) . . ?
 C23 C22 C27 119.8(3) . . ?
 C27 C22 C21 108.3(3) . . ?
 C22 C23 H23 119.5 . . ?
 C22 C23 C24 120.9(3) . . ?
 C24 C23 H23 119.5 . . ?
 C23 C24 C25 119.0(3) . . ?
 C23 C24 C36 117.9(3) . . ?
 C25 C24 C36 123.1(3) . . ?
 C24 C25 C40 122.7(3) . . ?
 C26 C25 C24 119.4(3) . . ?
 C26 C25 C40 117.9(3) . . ?
 C25 C26 H26 119.6 . . ?
 C27 C26 C25 120.8(3) . . ?
 C27 C26 H26 119.6 . . ?
 C22 C27 C15 111.1(3) . . ?
 C26 C27 C15 128.9(3) . . ?
 C26 C27 C22 120.0(3) . . ?
 C18 C28 C29 112.8(3) . . ?
 C30 C28 C18 107.7(3) . . ?
 C30 C28 C29 107.0(4) . . ?
 C30 C28 C31 114.5(4) . . ?
 C31 C28 C18 110.5(3) . . ?
 C31 C28 C29 104.4(4) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C28 C31 H31A 109.4 . . ?
 C28 C31 H31B 109.4 . . ?
 H31A C31 H31B 108.0 . . ?
 C35 C31 C28 111.0(4) . . ?
 C35 C31 H31A 109.4 . . ?
 C35 C31 H31B 109.4 . . ?
 C19 C32 C35 109.6(3) . . ?
 C33 C32 C19 109.1(3) . . ?
 C33 C32 C34 109.8(3) . . ?
 C33 C32 C35 111.8(4) . . ?
 C34 C32 C19 111.2(3) . . ?
 C34 C32 C35 105.2(3) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C31 C35 C32 114.5(4) . . ?
 C31 C35 H35A 108.6 . . ?
 C31 C35 H35B 108.6 . . ?
 C32 C35 H35A 108.6 . . ?
 C32 C35 H35B 108.6 . . ?
 H35A C35 H35B 107.6 . . ?
 C24 C36 C37 110.4(3) . . ?
 C24 C36 C38 110.6(3) . . ?
 C24 C36 C39 110.4(3) . . ?
 C37 C36 C39 110.8(3) . . ?
 C38 C36 C37 107.7(3) . . ?
 C38 C36 C39 106.9(3) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C36 C39 H39A 109.0 . . ?
 C36 C39 H39B 109.0 . . ?
 H39A C39 H39B 107.8 . . ?
 C43 C39 C36 112.7(3) . . ?
 C43 C39 H39A 109.0 . . ?
 C43 C39 H39B 109.0 . . ?
 C25 C40 C42 109.0(3) . . ?
 C41 C40 C25 110.3(3) . . ?
 C41 C40 C42 109.0(3) . . ?
 C41 C40 C43 107.4(3) . . ?
 C43 C40 C25 110.5(3) . . ?
 C43 C40 C42 110.6(3) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 C40 113.4(3) . . ?
 C39 C43 H43A 108.9 . . ?
 C39 C43 H43B 108.9 . . ?
 C40 C43 H43A 108.9 . . ?
 C40 C43 H43B 108.9 . . ?
 H43A C43 H43B 107.7 . . ?
 C6 C44 C14 102.5(2) . . ?
 C6 C44 C45 113.5(2) . . ?
 C6 C44 C56 113.8(2) . . ?
 C45 C44 C14 112.7(2) . . ?
 C56 C44 C14 114.5(2) . . ?
 C56 C44 C45 100.3(2) . . ?
 C46 C45 C44 128.3(3) . . ?
 C46 C45 C50 120.3(3) . . ?
 C50 C45 C44 111.4(2) . . ?
 C45 C46 H46 119.4 . . ?
 C45 C46 C47 121.1(3) . . ?
 C47 C46 H46 119.4 . . ?
 C46 C47 C48 118.7(3) . . ?
 C46 C47 C61 118.9(3) . . ?
 C48 C47 C61 122.2(3) . . ?
 C47 C48 C57 122.4(3) . . ?
 C49 C48 C47 119.5(3) . . ?
 C49 C48 C57 118.0(3) . . ?
 C48 C49 H49 119.7 . . ?
 C50 C49 C48 120.6(3) . . ?
 C50 C49 H49 119.7 . . ?
 C45 C50 C51 108.3(2) . . ?
 C49 C50 C45 119.8(3) . . ?
 C49 C50 C51 132.0(3) . . ?
 C52 C51 C50 131.4(3) . . ?
 C52 C51 C56 120.2(3) . . ?
 C56 C51 C50 108.3(2) . . ?
 C51 C52 H52 119.6 . . ?
 C51 C52 C53 120.9(3) . . ?
 C53 C52 H52 119.6 . . ?
 C52 C53 C54 119.5(3) . . ?
 C52 C53 C65 117.9(3) . . ?
 C54 C53 C65 122.7(3) . . ?
 C53 C54 C55 118.9(3) . . ?
 C53 C54 C69 123.1(3) . . ?
 C55 C54 C69 118.0(3) . . ?
 C54 C55 H55 119.7 . . ?
 C56 C55 C54 120.7(3) . . ?
 C56 C55 H55 119.7 . . ?
 C51 C56 C44 111.7(2) . . ?
 C55 C56 C44 128.5(3) . . ?
 C55 C56 C51 119.8(3) . . ?
 C58 C57 C48 107.2(3) . . ?
 C58 C57 C60 109.7(3) . . ?
 C59 C57 C48 111.3(3) . . ?
 C59 C57 C58 109.6(3) . . ?
 C59 C57 C60 108.4(3) . . ?
 C60 C57 C48 110.6(3) . . ?
 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 . . ?
 C57 C59 H59A 109.5 . . ?
 C57 C59 H59B 109.5 . . ?
 C57 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C57 C60 H60A 108.9 . . ?
 C57 C60 H60B 108.9 . . ?
 H60A C60 H60B 107.7 . . ?
 C64 C60 C57 113.5(3) . . ?
 C64 C60 H60A 108.9 . . ?
 C64 C60 H60B 108.9 . . ?
 C47 C61 C62 112.1(3) . . ?
 C47 C61 C63 108.0(2) . . ?
 C63 C61 C62 108.1(3) . . ?
 C64 C61 C47 110.3(3) . . ?
 C64 C61 C62 107.7(3) . . ?
 C64 C61 C63 110.5(3) . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C60 C64 C61 112.6(3) . . ?
 C60 C64 H64A 109.1 . . ?
 C60 C64 H64B 109.1 . . ?
 C61 C64 H64A 109.1 . . ?
 C61 C64 H64B 109.1 . . ?
 H64A C64 H64B 107.8 . . ?
 C53 C65 C68 110.1(3) . . ?
 C53 C65 C68A 108.2(5) . . ?
 C66 C65 C53 110.4(3) . . ?
 C66 C65 C67 108.6(3) . . ?
 C66 C65 C68 115.4(4) . . ?
 C66 C65 C68A 88.3(5) . . ?
 C67 C65 C53 110.0(3) . . ?
 C67 C65 C68 101.9(3) . . ?
 C67 C65 C68A 128.7(6) . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C65 C68 H68A 109.5 . . ?
 C65 C68 H68B 109.5 . . ?
 H68A C68 H68B 108.1 . . ?
 C72 C68 C65 110.5(4) . . ?
 C72 C68 H68A 109.5 . . ?
 C72 C68 H68B 109.5 . . ?
 C54 C69 C72 110.0(3) . . ?
 C70 C69 C54 110.1(3) . . ?
 C70 C69 C72 115.5(4) . . ?
 C70 C69 C72A 90.0(6) . . ?
 C71 C69 C54 111.2(3) . . ?
 C71 C69 C70 108.2(4) . . ?
 C71 C69 C72 101.6(4) . . ?
 C71 C69 C72A 126.7(6) . . ?
 C72A C69 C54 108.1(5) . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C69 C71 H71A 109.5 . . ?
 C69 C71 H71B 109.5 . . ?
 C69 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C68 C72 C69 111.8(4) . . ?
 C68 C72 H72A 109.2 . . ?
 C68 C72 H72B 109.2 . . ?
 C69 C72 H72A 109.2 . . ?
 C69 C72 H72B 109.2 . . ?
 H72A C72 H72B 107.9 . . ?
 H73A C73 H73B 109.5 . . ?
 H73A C73 H73C 109.5 . . ?
 H73B C73 H73C 109.5 . . ?
 C74 C73 H73A 109.5 . . ?
 C74 C73 H73B 109.5 . . ?
 C74 C73 H73C 109.5 . . ?
 C73 C74 H74A 109.5 . . ?
 C73 C74 H74B 109.5 . . ?
 H74A C74 H74B 108.1 . . ?
 C75 C74 C73 110.7(13) . . ?
 C75 C74 H74A 109.5 . . ?
 C75 C74 H74B 109.5 . . ?
 C74 C75 H75A 107.1 . . ?
 C74 C75 H75B 107.1 . . ?
 C74 C75 C76 121.0(13) . . ?
 H75A C75 H75B 106.8 . . ?
 C76 C75 H75A 107.1 . . ?
 C76 C75 H75B 107.1 . . ?
 C75 C76 H76A 107.8 . . ?
 C75 C76 H76B 107.8 . . ?
 H76A C76 H76B 107.1 . . ?
 C77 C76 C75 118.2(11) . . ?
 C77 C76 H76A 107.8 . . ?
 C77 C76 H76B 107.8 . . ?
 C76 C77 H77A 110.1 . . ?
 C76 C77 H77B 110.1 . . ?
 C76 C77 C78 108.0(10) . . ?
 H77A C77 H77B 108.4 . . ?
 C78 C77 H77A 110.1 . . ?
 C78 C77 H77B 110.1 . . ?
 C77 C78 H78A 109.5 . . ?
 C77 C78 H78B 109.5 . . ?
 C77 C78 H78C 109.5 . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 C65 C68A H68C 110.1 . . ?
 C65 C68A H68D 110.1 . . ?
 H68C C68A H68D 108.4 . . ?
 C72A C68A C65 107.9(9) . . ?
 C72A C68A H68C 110.1 . . ?
 C72A C68A H68D 110.1 . . ?
 C69 C72A H72C 109.6 . . ?
 C69 C72A H72D 109.6 . . ?
 C68A C72A C69 110.4(9) . . ?
 C68A C72A H72C 109.6 . . ?
 C68A C72A H72D 109.6 . . ?
 H72C C72A H72D 108.1 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C1 C2 C3 175.5(3) . . . . ?
 N1 C1 C2 C15 -1.9(4) . . . . ?
 N1 C1 C6 C5 -177.0(3) . . . . ?
 N1 C1 C6 C44 3.4(4) . . . . ?
 N2 N1 C1 C2 92.4(4) . . . . ?
 N2 N1 C1 C6 -91.1(4) . . . . ?
 C1 C2 C3 C4 1.6(4) . . . . ?
 C1 C2 C3 C8 -176.4(3) . . . . ?
 C1 C2 C15 C7 -172.5(3) . . . . ?
 C1 C2 C15 C16 64.7(4) . . . . ?
 C1 C2 C15 C27 -51.2(4) . . . . ?
 C1 C6 C44 C14 176.7(3) . . . . ?
 C1 C6 C44 C45 54.9(4) . . . . ?
 C1 C6 C44 C56 -59.0(4) . . . . ?
 C2 C1 C6 C5 -0.5(4) . . . . ?
 C2 C1 C6 C44 180.0(2) . . . . ?
 C2 C3 C4 C5 -0.5(4) . . . . ?
 C2 C3 C8 C7 -12.0(3) . . . . ?
 C2 C3 C8 C9 107.1(3) . . . . ?
 C2 C3 C8 C10 -131.2(3) . . . . ?
 C2 C15 C16 C17 51.3(4) . . . . ?
 C2 C15 C16 C21 -128.6(3) . . . . ?
 C2 C15 C27 C22 125.5(3) . . . . ?
 C2 C15 C27 C26 -56.4(4) . . . . ?
 C3 C2 C15 C7 9.9(3) . . . . ?
 C3 C2 C15 C16 -112.9(3) . . . . ?
 C3 C2 C15 C27 131.2(3) . . . . ?
 C3 C4 C5 C6 -1.1(4) . . . . ?
 C3 C4 C5 C11 179.0(3) . . . . ?
 C4 C3 C8 C7 170.1(3) . . . . ?
 C4 C3 C8 C9 -70.7(4) . . . . ?
 C4 C3 C8 C10 51.0(4) . . . . ?
 C4 C5 C6 C1 1.6(4) . . . . ?
 C4 C5 C6 C44 -178.8(2) . . . . ?
 C4 C5 C11 C12 62.5(4) . . . . ?
 C4 C5 C11 C13 -59.3(4) . . . . ?
 C4 C5 C11 C14 -178.9(3) . . . . ?
 C5 C6 C44 C14 -2.8(3) . . . . ?
 C5 C6 C44 C45 -124.7(3) . . . . ?
 C5 C6 C44 C56 121.4(3) . . . . ?
 C5 C11 C14 C44 -3.0(3) . . . . ?
 C6 C1 C2 C3 -1.1(4) . . . . ?
 C6 C1 C2 C15 -178.5(3) . . . . ?
 C6 C5 C11 C12 -117.3(3) . . . . ?
 C6 C5 C11 C13 120.8(3) . . . . ?
 C6 C5 C11 C14 1.2(3) . . . . ?
 C6 C44 C45 C46 62.8(4) . . . . ?
 C6 C44 C45 C50 -119.1(3) . . . . ?
 C6 C44 C56 C51 119.6(3) . . . . ?
 C6 C44 C56 C55 -63.7(4) . . . . ?
 C7 C15 C16 C17 -64.5(4) . . . . ?
 C7 C15 C16 C21 115.6(3) . . . . ?
 C7 C15 C27 C22 -118.9(3) . . . . ?
 C7 C15 C27 C26 59.3(4) . . . . ?
 C8 C3 C4 C5 177.2(3) . . . . ?
 C8 C7 C15 C2 -17.2(3) . . . . ?
 C8 C7 C15 C16 105.1(3) . . . . ?
 C8 C7 C15 C27 -140.8(2) . . . . ?
 C11 C5 C6 C1 -178.5(2) . . . . ?
 C11 C5 C6 C44 1.1(3) . . . . ?
 C11 C14 C44 C6 3.5(3) . . . . ?
 C11 C14 C44 C45 125.9(3) . . . . ?
 C11 C14 C44 C56 -120.2(3) . . . . ?
 C12 C11 C14 C44 115.8(3) . . . . ?
 C13 C11 C14 C44 -121.7(3) . . . . ?
 C14 C44 C45 C46 -53.2(4) . . . . ?
 C14 C44 C45 C50 124.9(3) . . . . ?
 C14 C44 C56 C51 -122.9(3) . . . . ?
 C14 C44 C56 C55 53.7(4) . . . . ?
 C15 C2 C3 C4 179.4(3) . . . . ?
 C15 C2 C3 C8 1.3(3) . . . . ?
 C15 C7 C8 C3 17.9(3) . . . . ?
 C15 C7 C8 C9 -101.4(3) . . . . ?
 C15 C7 C8 C10 137.8(3) . . . . ?
 C15 C16 C17 C18 175.9(3) . . . . ?
 C15 C16 C21 C20 -176.1(3) . . . . ?
 C15 C16 C21 C22 4.8(3) . . . . ?
 C16 C15 C27 C22 2.8(3) . . . . ?
 C16 C15 C27 C26 -179.0(3) . . . . ?
 C16 C17 C18 C19 1.0(4) . . . . ?
 C16 C17 C18 C28 178.7(3) . . . . ?
 C16 C21 C22 C23 174.5(3) . . . . ?
 C16 C21 C22 C27 -2.9(3) . . . . ?
 C17 C16 C21 C20 3.9(4) . . . . ?
 C17 C16 C21 C22 -175.1(3) . . . . ?
 C17 C18 C19 C20 2.5(4) . . . . ?
 C17 C18 C19 C32 -177.3(3) . . . . ?
 C17 C18 C28 C29 45.5(4) . . . . ?
 C17 C18 C28 C30 -72.3(4) . . . . ?
 C17 C18 C28 C31 161.9(4) . . . . ?
 C18 C19 C20 C21 -2.7(4) . . . . ?
 C18 C19 C32 C33 107.2(4) . . . . ?
 C18 C19 C32 C34 -131.6(3) . . . . ?
 C18 C19 C32 C35 -15.6(5) . . . . ?
 C18 C28 C31 C35 47.7(6) . . . . ?
 C19 C18 C28 C29 -136.8(3) . . . . ?
 C19 C18 C28 C30 105.3(4) . . . . ?
 C19 C18 C28 C31 -20.4(5) . . . . ?
 C19 C20 C21 C16 -0.5(4) . . . . ?
 C19 C20 C21 C22 178.3(3) . . . . ?
 C19 C32 C35 C31 44.7(6) . . . . ?
 C20 C19 C32 C33 -72.6(4) . . . . ?
 C20 C19 C32 C34 48.7(4) . . . . ?
 C20 C19 C32 C35 164.6(3) . . . . ?
 C20 C21 C22 C23 -4.4(5) . . . . ?
 C20 C21 C22 C27 178.2(3) . . . . ?
 C21 C16 C17 C18 -4.2(4) . . . . ?
 C21 C22 C23 C24 -178.0(3) . . . . ?
 C21 C22 C27 C15 -0.2(3) . . . . ?
 C21 C22 C27 C26 -178.6(2) . . . . ?
 C22 C23 C24 C25 -2.9(4) . . . . ?
 C22 C23 C24 C36 176.0(3) . . . . ?
 C23 C22 C27 C15 -177.9(2) . . . . ?
 C23 C22 C27 C26 3.7(4) . . . . ?
 C23 C24 C25 C26 4.0(4) . . . . ?
 C23 C24 C25 C40 -177.7(3) . . . . ?
 C23 C24 C36 C37 71.5(4) . . . . ?
 C23 C24 C36 C38 -47.5(4) . . . . ?
 C23 C24 C36 C39 -165.6(3) . . . . ?
 C24 C25 C26 C27 -1.3(4) . . . . ?
 C24 C25 C40 C41 129.4(3) . . . . ?
 C24 C25 C40 C42 -111.0(4) . . . . ?
 C24 C25 C40 C43 10.8(4) . . . . ?
 C24 C36 C39 C43 -45.2(4) . . . . ?
 C25 C24 C36 C37 -109.6(3) . . . . ?
 C25 C24 C36 C38 131.3(3) . . . . ?
 C25 C24 C36 C39 13.2(4) . . . . ?
 C25 C26 C27 C15 179.4(3) . . . . ?
 C25 C26 C27 C22 -2.6(4) . . . . ?
 C25 C40 C43 C39 -43.0(4) . . . . ?
 C26 C25 C40 C41 -52.4(4) . . . . ?
 C26 C25 C40 C42 67.3(4) . . . . ?
 C26 C25 C40 C43 -170.9(3) . . . . ?
 C27 C15 C16 C17 175.3(3) . . . . ?
 C27 C15 C16 C21 -4.6(3) . . . . ?
 C27 C22 C23 C24 -0.9(4) . . . . ?
 C28 C18 C19 C20 -175.2(3) . . . . ?
 C28 C18 C19 C32 5.0(5) . . . . ?
 C28 C31 C35 C32 -63.2(7) . . . . ?
 C29 C28 C31 C35 169.2(5) . . . . ?
 C30 C28 C31 C35 -74.2(6) . . . . ?
 C32 C19 C20 C21 177.1(3) . . . . ?
 C33 C32 C35 C31 -76.4(5) . . . . ?
 C34 C32 C35 C31 164.4(4) . . . . ?
 C36 C24 C25 C26 -174.8(3) . . . . ?
 C36 C24 C25 C40 3.4(5) . . . . ?
 C36 C39 C43 C40 63.0(4) . . . . ?
 C37 C36 C39 C43 77.4(4) . . . . ?
 C38 C36 C39 C43 -165.6(3) . . . . ?
 C40 C25 C26 C27 -179.6(3) . . . . ?
 C41 C40 C43 C39 -163.4(3) . . . . ?
 C42 C40 C43 C39 77.7(4) . . . . ?
 C44 C45 C46 C47 178.8(3) . . . . ?
 C44 C45 C50 C49 178.8(3) . . . . ?
 C44 C45 C50 C51 -2.4(3) . . . . ?
 C45 C44 C56 C51 -1.9(3) . . . . ?
 C45 C44 C56 C55 174.7(3) . . . . ?
 C45 C46 C47 C48 1.6(4) . . . . ?
 C45 C46 C47 C61 -174.0(3) . . . . ?
 C45 C50 C51 C52 -174.7(3) . . . . ?
 C45 C50 C51 C56 1.1(3) . . . . ?
 C46 C45 C50 C49 -2.9(4) . . . . ?
 C46 C45 C50 C51 175.8(3) . . . . ?
 C46 C47 C48 C49 -2.0(4) . . . . ?
 C46 C47 C48 C57 174.4(3) . . . . ?
 C46 C47 C61 C62 -39.8(4) . . . . ?
 C46 C47 C61 C63 79.3(3) . . . . ?
 C46 C47 C61 C64 -159.9(3) . . . . ?
 C47 C48 C49 C50 0.0(4) . . . . ?
 C47 C48 C57 C58 -101.3(3) . . . . ?
 C47 C48 C57 C59 138.8(3) . . . . ?
 C47 C48 C57 C60 18.2(5) . . . . ?
 C47 C61 C64 C60 -49.4(4) . . . . ?
 C48 C47 C61 C62 144.8(3) . . . . ?
 C48 C47 C61 C63 -96.1(3) . . . . ?
 C48 C47 C61 C64 24.7(4) . . . . ?
 C48 C49 C50 C45 2.5(4) . . . . ?
 C48 C49 C50 C51 -175.9(3) . . . . ?
 C48 C57 C60 C64 -43.1(4) . . . . ?
 C49 C48 C57 C58 75.1(4) . . . . ?
 C49 C48 C57 C59 -44.8(4) . . . . ?
 C49 C48 C57 C60 -165.3(3) . . . . ?
 C49 C50 C51 C52 3.8(5) . . . . ?
 C49 C50 C51 C56 179.7(3) . . . . ?
 C50 C45 C46 C47 0.9(4) . . . . ?
 C50 C51 C52 C53 174.7(3) . . . . ?
 C50 C51 C56 C44 0.6(3) . . . . ?
 C50 C51 C56 C55 -176.4(2) . . . . ?
 C51 C52 C53 C54 0.4(4) . . . . ?
 C51 C52 C53 C65 -178.6(3) . . . . ?
 C52 C51 C56 C44 177.0(2) . . . . ?
 C52 C51 C56 C55 0.0(4) . . . . ?
 C52 C53 C54 C55 0.7(4) . . . . ?
 C52 C53 C54 C69 -177.8(3) . . . . ?
 C52 C53 C65 C66 -69.9(4) . . . . ?
 C52 C53 C65 C67 49.9(4) . . . . ?
 C52 C53 C65 C68 161.5(3) . . . . ?
 C52 C53 C65 C68A -165.0(6) . . . . ?
 C53 C54 C55 C56 -1.4(4) . . . . ?
 C53 C54 C69 C70 113.3(4) . . . . ?
 C53 C54 C69 C71 -126.8(4) . . . . ?
 C53 C54 C69 C72 -15.0(5) . . . . ?
 C53 C54 C69 C72A 16.5(7) . . . . ?
 C53 C65 C68 C72 48.8(5) . . . . ?
 C53 C65 C68A C72A -51.0(10) . . . . ?
 C54 C53 C65 C66 111.2(4) . . . . ?
 C54 C53 C65 C67 -129.0(3) . . . . ?
 C54 C53 C65 C68 -17.5(5) . . . . ?
 C54 C53 C65 C68A 16.1(7) . . . . ?
 C54 C55 C56 C44 -175.4(3) . . . . ?
 C54 C55 C56 C51 1.0(4) . . . . ?
 C54 C69 C72 C68 47.1(5) . . . . ?
 C54 C69 C72A C68A -53.5(12) . . . . ?
 C55 C54 C69 C70 -65.1(4) . . . . ?
 C55 C54 C69 C71 54.8(5) . . . . ?
 C55 C54 C69 C72 166.5(3) . . . . ?
 C55 C54 C69 C72A -162.0(6) . . . . ?
 C56 C44 C45 C46 -175.5(3) . . . . ?
 C56 C44 C45 C50 2.6(3) . . . . ?
 C56 C51 C52 C53 -0.7(4) . . . . ?
 C57 C48 C49 C50 -176.6(3) . . . . ?
 C57 C60 C64 C61 61.7(4) . . . . ?
 C58 C57 C60 C64 74.9(4) . . . . ?
 C59 C57 C60 C64 -165.4(3) . . . . ?
 C61 C47 C48 C49 173.4(3) . . . . ?
 C61 C47 C48 C57 -10.2(5) . . . . ?
 C62 C61 C64 C60 -172.1(3) . . . . ?
 C63 C61 C64 C60 70.0(4) . . . . ?
 C65 C53 C54 C55 179.6(3) . . . . ?
 C65 C53 C54 C69 1.1(5) . . . . ?
 C65 C68 C72 C69 -66.5(6) . . . . ?
 C65 C68A C72A C69 74.1(12) . . . . ?
 C66 C65 C68 C72 -77.0(5) . . . . ?
 C66 C65 C68A C72A -162.0(9) . . . . ?
 C67 C65 C68 C72 165.5(4) . . . . ?
 C67 C65 C68A C72A 85.4(10) . . . . ?
 C69 C54 C55 C56 177.2(3) . . . . ?
 C70 C69 C72 C68 -78.2(5) . . . . ?
 C70 C69 C72A C68A -164.7(10) . . . . ?
 C71 C69 C72 C68 165.0(5) . . . . ?
 C71 C69 C72A C68A 82.5(11) . . . . ?
 C73 C74 C75 C76 175.9(11) . . . . ?
 C74 C75 C76 C77 -76.2(17) . . . . ?
 C75 C76 C77 C78 177.4(11) . . . . ?


_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  1.492
_oxdiff_exptl_absorpt_empirical_full_min  0.833



data_2
_audit_creation_date               2024-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H89 N, 3(C6 H6)'
_chemical_formula_sum              'C90 H107 N'
_chemical_formula_weight           1202.76
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHN
_chemical_oxdiff_usercomment       CHN
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'I 1 2/a 1'
_space_group_name_Hall             '-I 2ya'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'

_cell_length_a                     20.2164(2)
_cell_length_b                     13.45550(10)
_cell_length_c                     27.5485(2)
_cell_angle_alpha                  90
_cell_angle_beta                   98.9900(10)
_cell_angle_gamma                  90
_cell_volume                       7401.73(11)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      15356
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        77.7110
_cell_measurement_theta_min        2.5510
_shelx_estimated_absorpt_T_max     0.965
_shelx_estimated_absorpt_T_min     0.915
_exptl_absorpt_coefficient_mu      0.450
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.63172
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.079
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2616
_exptl_crystal_size_max            0.2
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0332
_diffrn_reflns_av_unetI/netI       0.0276
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.998
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              22843
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.998
_diffrn_reflns_theta_full          67.499
_diffrn_reflns_theta_max           67.499
_diffrn_reflns_theta_min           3.248
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     86.00 168.00   0.50    1.20    --  113.75  77.00-150.00  164
  2  ω     87.00 129.00   0.50    1.20    --  113.75 102.00   4.00   84
  3  ω     89.00 174.00   0.50    1.20    --  113.75  77.00 -30.00  170
  4  ω    132.00 157.00   0.50    1.20    --  113.75  30.00   0.00   50
  5  ω     90.00 116.00   0.50    1.20    --  113.75  30.00   0.00   52
  6  ω     41.00  66.00   0.50    1.20    --  113.75 -61.00  30.00   50
  7  ω     41.00  68.00   0.50    1.20    --  113.75 -61.00  90.00   54
  8  ω     42.00  67.00   0.50    1.20    --  113.75 -61.00 150.00   50
  9  ω     41.00 100.00   0.50    1.20    --  113.75 -77.00 150.00  118
 10  ω     41.00  66.00   0.50    1.20    --  113.75 -61.00 -30.00   50
 11  ω     41.00 100.00   0.50    1.20    --  113.75 -77.00 -60.00  118
 12  ω     66.00  91.00   0.50    1.20    --  113.75 -77.00 -90.00   50
 13  ω     41.00  67.00   0.50    1.20    --  113.75 -61.00-120.00   52
 14  ω     42.00  87.00   0.50    1.20    --  113.75-125.00-180.00   90
 15  ω     45.00 102.00   0.50    1.20    --  113.75-102.00 -99.00  114
 16  ω     78.00 103.00   0.50    1.20    --  113.75 -95.00 -60.00   50
 17  ω     27.00  66.00   0.50    0.30    --   43.01-102.00 -99.00   78
 18  ω     -6.00  19.00   0.50    0.30    --   43.01-102.00 -99.00   50
 19  ω     41.00  70.00   0.50    1.20    --  113.75 -95.00 -60.00   58
 20  ω     40.00  80.00   0.50    1.20    --  113.75 -95.00  30.00   80
 21  ω    -31.00  40.00   0.50    0.30    --   43.01 -38.00 150.00  142
 22  ω    -33.00  22.00   0.50    0.30    --   43.01 -19.00 -90.00  110
 23  ω    -14.00  23.00   0.50    0.30    --   43.01 -19.00-180.00   74
 24  ω    -76.00  -1.00   0.50    0.30    --  -43.01 102.00   4.00  150
 25  ω    -89.00 -64.00   0.50    1.20    --  -97.00 102.00   4.00   50
 26  ω    -52.00 -21.00   0.50    1.20    --  -97.00  45.00-120.00   62
 27  ω    -54.00 -29.00   0.50    1.20    --  -97.00  45.00-150.00   50
 28  ω    -54.00 -21.00   0.50    1.20    --  -97.00  45.00-180.00   66
 29  ω   -147.00-120.00   0.50    1.20    --  -97.00-102.00 -99.00   54
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0531699000
_diffrn_orient_matrix_UB_12        0.0737638000
_diffrn_orient_matrix_UB_13        0.0246549000
_diffrn_orient_matrix_UB_21        0.0285094000
_diffrn_orient_matrix_UB_22        -0.0807970000
_diffrn_orient_matrix_UB_23        0.0370598000
_diffrn_orient_matrix_UB_31        0.0481166000
_diffrn_orient_matrix_UB_32        -0.0336566000
_diffrn_orient_matrix_UB_33        -0.0349945000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6028
_reflns_number_total               6674
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.449
_refine_diff_density_min           -0.334
_refine_diff_density_rms           0.047
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       517
_refine_ls_number_reflns           6674
_refine_ls_number_restraints       315
_refine_ls_R_factor_all            0.0591
_refine_ls_R_factor_gt             0.0547
_refine_ls_restrained_S_all        1.086
_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)+(0.0853P)²+7.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1499
_refine_ls_wR_factor_ref           0.1537
_refine_special_details            ?
_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
 C45B-C44B \\sim C45A-C44A \\sim C46A-C45A \\sim C46B-C45B \\sim C46A-C41A
\\sim C42B-C41B \\sim C42A-
 C41A \\sim C43B-C42B \\sim C43A-C42A \\sim C44A-C43A \\sim C46B-C41B \\sim
C44B-C43B
 with sigma of 0.005
 C33B-C30 \\sim C32B-C30 \\sim C31A-C30
 with sigma of 0.005
 C32B-C30 \\sim C32A-C30 \\sim C31B-C30 \\sim C31A-C30 \\sim C33B-C30 \\sim
C33A-C30
 with sigma of 0.01
 C37B-C33B \\sim C37A-C33A
 with sigma of 0.005
 C37A-C34 \\sim C37B-C34
 with sigma of 0.005
3. Rigid bond restraints
 C1, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C33B \\sim C30 \\sim C31A \\sim C32B: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C33B \\sim C33A \\sim C31A \\sim C31B \\sim C32A \\sim C32B \\sim C30: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C45B \\sim C45A \\sim C44B \\sim C44A \\sim C43B \\sim C42B \\sim C42A \\sim
C41B \\sim C41A \\sim C46A \\sim C46B: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C37B \\sim C37A \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=Sof(H43B)=Sof(C44B)=
 Sof(H44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=1-FVAR(1)
 Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=Sof(C42A)=
 Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C46A)=Sof(H46A)=FVAR(1)
 Sof(C32B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33B)=Sof(H33A)=Sof(H33B)=
 Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(2)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33A)=Sof(H33C)=Sof(H33D)=
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(2)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=1-FVAR(3)
 Sof(C37B)=Sof(H37C)=Sof(H37D)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C25(H25A,H25B), C29(H29A,H29B), C33B(H33A,H33B), C37A(H37A,H37B),
  C33A(H33C,H33D), C37B(H37C,H37D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C14(H14), C17(H17), C20(H20), C38(H38), C39(H39), C40(H40),
 C41B(H41B), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B),
 C45A(H45A), C44A(H44A), C43A(H43A), C42A(H42A), C41A(H41A), C46A(H46A)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31A(H31A,H31B,H31C), C32B(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C32A(H32D,H32E,H32F),
 C31B(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.750000 0.14546(15) 0.500000 0.0347(5) Uani 1 2 d S TU P . .
 C1 C 0.750000 0.04736(15) 0.500000 0.0183(4) Uani 1 2 d S TU P . .
 C2 C 0.69144(7) -0.00860(10) 0.50467(5) 0.0175(3) Uani 1 1 d . . . . .
 C3 C 0.69257(7) -0.11080(11) 0.50652(5) 0.0205(3) Uani 1 1 d . . . . .
 C4 C 0.750000 -0.16412(15) 0.500000 0.0239(4) Uani 1 2 d S T P . .
 H4 H 0.750001 -0.234722 0.500002 0.029 Uiso 1 2 calc R U P . .
 C5 C 0.58355(7) -0.05822(11) 0.52053(6) 0.0223(3) Uani 1 1 d . . . . .
 H5A H 0.575927 -0.049849 0.554928 0.027 Uiso 1 1 calc R U . . .
 H5B H 0.539468 -0.064316 0.499300 0.027 Uiso 1 1 calc R U . . .
 C6 C 0.62600(7) -0.15331(11) 0.51597(6) 0.0245(3) Uani 1 1 d . . . . .
 C7 C 0.59417(8) -0.22096(13) 0.47382(8) 0.0376(4) Uani 1 1 d . . . . .
 H7A H 0.587551 -0.183301 0.442988 0.056 Uiso 1 1 calc R U . . .
 H7B H 0.550850 -0.245179 0.480654 0.056 Uiso 1 1 calc R U . . .
 H7C H 0.623804 -0.277561 0.470904 0.056 Uiso 1 1 calc R U . . .
 C8 C 0.63582(9) -0.21191(13) 0.56409(8) 0.0387(4) Uani 1 1 d . . . . .
 H8A H 0.664734 -0.269347 0.561151 0.058 Uiso 1 1 calc R U . . .
 H8B H 0.592255 -0.234883 0.571041 0.058 Uiso 1 1 calc R U . . .
 H8C H 0.656748 -0.169077 0.590937 0.058 Uiso 1 1 calc R U . . .
 C9 C 0.62213(7) 0.03370(10) 0.50442(5) 0.0178(3) Uani 1 1 d . . . . .
 C10 C 0.61884(7) 0.12666(10) 0.53531(5) 0.0179(3) Uani 1 1 d . . . . .
 C11 C 0.64472(7) 0.14210(11) 0.58427(5) 0.0220(3) Uani 1 1 d . . . . .
 H11 H 0.665714 0.088671 0.603312 0.026 Uiso 1 1 calc R U . . .
 C12 C 0.64041(7) 0.23530(12) 0.60613(5) 0.0234(3) Uani 1 1 d . . . . .
 C13 C 0.60644(7) 0.31311(11) 0.57835(5) 0.0228(3) Uani 1 1 d . . . . .
 C14 C 0.58167(7) 0.29703(11) 0.52859(5) 0.0206(3) Uani 1 1 d . . . . .
 H14 H 0.559721 0.349534 0.509390 0.025 Uiso 1 1 calc R U . . .
 C15 C 0.58883(7) 0.20554(10) 0.50709(5) 0.0178(3) Uani 1 1 d . . . . .
 C16 C 0.57377(7) 0.17264(10) 0.45564(5) 0.0181(3) Uani 1 1 d . . . . .
 C17 C 0.54854(7) 0.22262(11) 0.41282(5) 0.0206(3) Uani 1 1 d . . . . .
 H17 H 0.534184 0.289579 0.414512 0.025 Uiso 1 1 calc R U . . .
 C18 C 0.54390(7) 0.17553(11) 0.36683(5) 0.0216(3) Uani 1 1 d . . . . .
 C19 C 0.56415(7) 0.07569(11) 0.36482(5) 0.0224(3) Uani 1 1 d . . . . .
 C20 C 0.59016(7) 0.02685(11) 0.40859(5) 0.0213(3) Uani 1 1 d . . . . .
 H20 H 0.605290 -0.039808 0.407325 0.026 Uiso 1 1 calc R U . . .
 C21 C 0.59417(7) 0.07363(10) 0.45331(5) 0.0174(3) Uani 1 1 d . . . . .
 C22 C 0.51764(8) 0.23589(13) 0.32052(5) 0.0275(3) Uani 1 1 d . . . . .
 C23 C 0.55298(10) 0.33677(13) 0.32213(6) 0.0363(4) Uani 1 1 d . . . . .
 H23A H 0.540175 0.376902 0.348857 0.054 Uiso 1 1 calc R U . . .
 H23B H 0.539796 0.371295 0.290787 0.054 Uiso 1 1 calc R U . . .
 H23C H 0.601585 0.326669 0.327768 0.054 Uiso 1 1 calc R U . . .
 C24 C 0.44215(9) 0.25320(17) 0.31741(7) 0.0431(5) Uani 1 1 d . . . . .
 H24A H 0.419130 0.189030 0.316914 0.065 Uiso 1 1 calc R U . . .
 H24B H 0.425408 0.290038 0.287304 0.065 Uiso 1 1 calc R U . . .
 H24C H 0.433651 0.291613 0.346027 0.065 Uiso 1 1 calc R U . . .
 C25 C 0.53261(10) 0.18128(14) 0.27451(6) 0.0378(4) Uani 1 1 d . . . . .
 H25A H 0.505973 0.211854 0.245086 0.045 Uiso 1 1 calc R U . . .
 H25B H 0.580559 0.189953 0.271908 0.045 Uiso 1 1 calc R U . . .
 C26 C 0.56066(9) 0.01685(13) 0.31683(6) 0.0322(4) Uani 1 1 d . . . . .
 C27 C 0.63162(11) 0.00235(16) 0.30471(7) 0.0460(5) Uani 1 1 d . . . . .
 H27A H 0.651325 0.067286 0.299520 0.069 Uiso 1 1 calc R U . . .
 H27B H 0.629518 -0.037745 0.274814 0.069 Uiso 1 1 calc R U . . .
 H27C H 0.659326 -0.031751 0.332077 0.069 Uiso 1 1 calc R U . . .
 C28 C 0.52995(13) -0.08591(15) 0.32246(7) 0.0520(6) Uani 1 1 d . . . . .
 H28A H 0.560807 -0.125805 0.345642 0.078 Uiso 1 1 calc R U . . .
 H28B H 0.522052 -0.119249 0.290450 0.078 Uiso 1 1 calc R U . . .
 H28C H 0.487384 -0.078365 0.334894 0.078 Uiso 1 1 calc R U . . .
 C29 C 0.51699(11) 0.07193(15) 0.27497(6) 0.0419(5) Uani 1 1 d . . . . .
 H29A H 0.523840 0.042353 0.243224 0.050 Uiso 1 1 calc R U . . .
 H29B H 0.469294 0.063070 0.278305 0.050 Uiso 1 1 calc R U . . .
 C30 C 0.59349(8) 0.41393(13) 0.60110(6) 0.0339(3) Uani 1 1 d D U . . .
 C31A C 0.6259(9) 0.5022(8) 0.5788(6) 0.0366(9) Uani 0.132(3) 1 d D U P A 1
 H31A H 0.614477 0.499965 0.542935 0.055 Uiso 0.132(3) 1 calc R U P A 1
 H31B H 0.674603 0.498799 0.588234 0.055 Uiso 0.132(3) 1 calc R U P A 1
 H31C H 0.609243 0.564318 0.591040 0.055 Uiso 0.132(3) 1 calc R U P A 1
 C32B C 0.52373(11) 0.40952(18) 0.61611(10) 0.0386(5) Uani 0.868(3) 1 d D U P A
 2
 H32A H 0.515395 0.470885 0.633343 0.058 Uiso 0.868(3) 1 calc R U P A 2
 H32B H 0.521232 0.352532 0.637899 0.058 Uiso 0.868(3) 1 calc R U P A 2
 H32C H 0.489912 0.402336 0.586689 0.058 Uiso 0.868(3) 1 calc R U P A 2
 C33B C 0.64714(10) 0.43358(15) 0.64616(7) 0.0359(4) Uani 0.868(3) 1 d D U P A
 2
 H33A H 0.690290 0.448322 0.634945 0.043 Uiso 0.868(3) 1 calc R U P A 2
 H33B H 0.634156 0.492782 0.663821 0.043 Uiso 0.868(3) 1 calc R U P A 2
 C34 C 0.67895(8) 0.25132(13) 0.65828(6) 0.0313(4) Uani 1 1 d D U . . .
 C35 C 0.75408(9) 0.25839(18) 0.65403(7) 0.0443(5) Uani 1 1 d . U . . .
 H35A H 0.768105 0.197454 0.639016 0.066 Uiso 1 1 calc R U . . .
 H35B H 0.780287 0.266607 0.686843 0.066 Uiso 1 1 calc R U . . .
 H35C H 0.761515 0.315591 0.633533 0.066 Uiso 1 1 calc R U . . .
 C36 C 0.66951(12) 0.16520(17) 0.69245(6) 0.0491(5) Uani 1 1 d . U . . .
 H36A H 0.621687 0.156294 0.693653 0.074 Uiso 1 1 calc R U . . .
 H36B H 0.693162 0.179659 0.725521 0.074 Uiso 1 1 calc R U . . .
 H36C H 0.687627 0.104241 0.680147 0.074 Uiso 1 1 calc R U . . .
 C37A C 0.6749(10) 0.3613(10) 0.6714(16) 0.037(2) Uani 0.074(13) 1 d D U P A
 1
 H37A H 0.688715 0.368396 0.707348 0.044 Uiso 0.074(13) 1 calc R U P A 1
 H37B H 0.707708 0.398151 0.655184 0.044 Uiso 0.074(13) 1 calc R U P A 1
 C38 C 0.78842(11) 0.46410(15) 0.54616(8) 0.0462(5) Uani 1 1 d . . . . .
 H38 H 0.814863 0.464263 0.577858 0.055 Uiso 1 1 calc R U . . .
 C39 C 0.76882(11) 0.55298(15) 0.52328(8) 0.0478(5) Uani 1 1 d . . . . .
 H39 H 0.781158 0.614104 0.539449 0.057 Uiso 1 1 calc R U . . .
 C40 C 0.76973(11) 0.37492(15) 0.52315(7) 0.0456(5) Uani 1 1 d . . . . .
 H40 H 0.783712 0.313871 0.538801 0.055 Uiso 1 1 calc R U . . .
 C41B C 0.86865(19) 0.5855(3) 0.67987(15) 0.0473(9) Uani 0.683(4) 1 d D U P B
 2
 H41B H 0.909309 0.549415 0.681270 0.057 Uiso 0.683(4) 1 calc R U P B 2
 C42B C 0.85356(17) 0.6651(3) 0.64848(14) 0.0426(8) Uani 0.683(4) 1 d D U P B
 2
 H42B H 0.883958 0.682102 0.626765 0.051 Uiso 0.683(4) 1 calc R U P B 2
 C43B C 0.79633(15) 0.7210(3) 0.64738(16) 0.0514(9) Uani 0.683(4) 1 d D U P B
 2
 H43B H 0.787733 0.775828 0.625606 0.062 Uiso 0.683(4) 1 calc R U P B 2
 C44B C 0.75150(18) 0.6958(3) 0.67850(16) 0.0656(10) Uani 0.683(4) 1 d D U P B
 2
 H44B H 0.711645 0.733312 0.678330 0.079 Uiso 0.683(4) 1 calc R U P B 2
 C45B C 0.76517(19) 0.6161(3) 0.70973(17) 0.0670(9) Uani 0.683(4) 1 d D U P B
 2
 H45B H 0.735238 0.599235 0.731807 0.080 Uiso 0.683(4) 1 calc R U P B 2
 C46B C 0.8217(2) 0.5611(4) 0.7090(2) 0.0569(10) Uani 0.683(4) 1 d D U P B 2
 H46B H 0.828907 0.503909 0.729297 0.068 Uiso 0.683(4) 1 calc R U P B 2
 C45A C 0.7498(4) 0.6681(5) 0.7122(4) 0.0612(14) Uani 0.317(4) 1 d D U P B 1
 H45A H 0.713081 0.690773 0.726888 0.073 Uiso 0.317(4) 1 calc R U P B 1
 C44A C 0.7730(4) 0.7253(8) 0.6771(4) 0.0675(14) Uani 0.317(4) 1 d D U P B 1
 H44A H 0.753713 0.788102 0.667537 0.081 Uiso 0.317(4) 1 calc R U P B 1
 C43A C 0.8255(6) 0.6877(9) 0.6563(6) 0.113(6) Uani 0.317(4) 1 d D . P B 1
 H43A H 0.843399 0.723692 0.631673 0.136 Uiso 0.317(4) 1 calc R U P B 1
 C42A C 0.8512(5) 0.5966(9) 0.6722(4) 0.0558(14) Uani 0.317(4) 1 d D U P B 1
 H42A H 0.883338 0.568618 0.654425 0.067 Uiso 0.317(4) 1 calc R U P B 1
 C41A C 0.8356(6) 0.5417(9) 0.7108(5) 0.0555(13) Uani 0.317(4) 1 d D U P B 1
 H41A H 0.860379 0.485950 0.724857 0.067 Uiso 0.317(4) 1 calc R U P B 1
 C46A C 0.7793(4) 0.5786(5) 0.7261(3) 0.0572(13) Uani 0.317(4) 1 d D U P B 1
 H46A H 0.758913 0.538970 0.748205 0.069 Uiso 0.317(4) 1 calc R U P B 1
 C33A C 0.6075(7) 0.4100(10) 0.6577(3) 0.0356(5) Uani 0.132(3) 1 d D U P A 1
 H33C H 0.608156 0.477887 0.671613 0.043 Uiso 0.132(3) 1 calc R U P A 1
 H33D H 0.572512 0.370890 0.670481 0.043 Uiso 0.132(3) 1 calc R U P A 1
 C32A C 0.5165(4) 0.4341(11) 0.5917(6) 0.0367(9) Uani 0.132(3) 1 d D U P A 1
 H32D H 0.505680 0.485524 0.614337 0.055 Uiso 0.132(3) 1 calc R U P A 1
 H32E H 0.492521 0.372758 0.597017 0.055 Uiso 0.132(3) 1 calc R U P A 1
 H32F H 0.503088 0.456566 0.557728 0.055 Uiso 0.132(3) 1 calc R U P A 1
 C31B C 0.59607(14) 0.50023(15) 0.56512(9) 0.0369(5) Uani 0.868(3) 1 d D U P A
 2
 H31D H 0.595127 0.563450 0.582661 0.055 Uiso 0.868(3) 1 calc R U P A 2
 H31E H 0.557336 0.496468 0.538907 0.055 Uiso 0.868(3) 1 calc R U P A 2
 H31F H 0.637393 0.495943 0.550781 0.055 Uiso 0.868(3) 1 calc R U P A 2
 C37B C 0.6564(2) 0.3467(2) 0.68103(9) 0.0408(7) Uani 0.926(13) 1 d D U P A 2
 H37C H 0.613528 0.333776 0.693037 0.049 Uiso 0.926(13) 1 calc R U P A 2
 H37D H 0.690022 0.364732 0.709786 0.049 Uiso 0.926(13) 1 calc R U P A 2


_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_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 C1 1.320(3) . ?
 C1 C2 1.4257(17) . ?
 C1 C2 1.4257(17) 2_656 ?
 C2 C3 1.376(2) . ?
 C2 C9 1.5115(18) . ?
 C3 C4 1.4000(17) . ?
 C3 C6 1.5217(19) . ?
 C4 H4 0.9500 . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.557(2) . ?
 C5 C9 1.5629(19) . ?
 C6 C7 1.535(2) . ?
 C6 C8 1.528(2) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C9 C10 1.5201(19) . ?
 C9 C21 1.5305(18) . ?
 C10 C11 1.384(2) . ?
 C10 C15 1.397(2) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.400(2) . ?
 C12 C13 1.410(2) . ?
 C12 C34 1.539(2) . ?
 C13 C14 1.401(2) . ?
 C13 C30 1.534(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.383(2) . ?
 C15 C16 1.4707(19) . ?
 C16 C17 1.384(2) . ?
 C16 C21 1.399(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.406(2) . ?
 C18 C19 1.408(2) . ?
 C18 C22 1.535(2) . ?
 C19 C20 1.401(2) . ?
 C19 C26 1.533(2) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.375(2) . ?
 C22 C23 1.531(2) . ?
 C22 C24 1.533(2) . ?
 C22 C25 1.536(2) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C29 1.505(3) . ?
 C26 C27 1.535(3) . ?
 C26 C28 1.533(3) . ?
 C26 C29 1.530(2) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C30 C31A 1.530(4) . ?
 C30 C32B 1.532(2) . ?
 C30 C33B 1.538(2) . ?
 C30 C33A 1.542(7) . ?
 C30 C32A 1.560(7) . ?
 C30 C31B 1.533(3) . ?
 C31A H31A 0.9800 . ?
 C31A H31B 0.9800 . ?
 C31A H31C 0.9800 . ?
 C32B H32A 0.9800 . ?
 C32B H32B 0.9800 . ?
 C32B H32C 0.9800 . ?
 C33B H33A 0.9900 . ?
 C33B H33B 0.9900 . ?
 C33B C37B 1.506(4) . ?
 C34 C35 1.544(2) . ?
 C34 C36 1.524(3) . ?
 C34 C37A 1.529(6) . ?
 C34 C37B 1.529(3) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37A H37A 0.9900 . ?
 C37A H37B 0.9900 . ?
 C37A C33A 1.504(6) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.381(3) . ?
 C38 C40 1.382(3) . ?
 C39 C39 1.385(5) 2_656 ?
 C39 H39 0.9500 . ?
 C40 C40 1.395(4) 2_656 ?
 C40 H40 0.9500 . ?
 C41B H41B 0.9500 . ?
 C41B C42B 1.381(3) . ?
 C41B C46B 1.374(3) . ?
 C42B H42B 0.9500 . ?
 C42B C43B 1.376(3) . ?
 C43B H43B 0.9500 . ?
 C43B C44B 1.383(3) . ?
 C44B H44B 0.9500 . ?
 C44B C45B 1.376(3) . ?
 C45B H45B 0.9500 . ?
 C45B C46B 1.364(3) . ?
 C46B H46B 0.9500 . ?
 C45A H45A 0.9500 . ?
 C45A C44A 1.375(4) . ?
 C45A C46A 1.372(4) . ?
 C44A H44A 0.9500 . ?
 C44A C43A 1.378(4) . ?
 C43A H43A 0.9500 . ?
 C43A C42A 1.376(4) . ?
 C42A H42A 0.9500 . ?
 C42A C41A 1.371(4) . ?
 C41A H41A 0.9500 . ?
 C41A C46A 1.368(4) . ?
 C46A H46A 0.9500 . ?
 C33A H33C 0.9900 . ?
 C33A H33D 0.9900 . ?
 C32A H32D 0.9800 . ?
 C32A H32E 0.9800 . ?
 C32A H32F 0.9800 . ?
 C31B H31D 0.9800 . ?
 C31B H31E 0.9800 . ?
 C31B H31F 0.9800 . ?
 C37B H37C 0.9900 . ?
 C37B H37D 0.9900 . ?

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
 N1 C1 C2 121.88(9) . . ?
 N1 C1 C2 121.88(9) . 2_656 ?
 C2 C1 C2 116.24(18) . 2_656 ?
 C1 C2 C9 125.66(13) . . ?
 C3 C2 C1 121.46(13) . . ?
 C3 C2 C9 112.73(12) . . ?
 C2 C3 C4 121.10(13) . . ?
 C2 C3 C6 111.84(12) . . ?
 C4 C3 C6 127.06(14) . . ?
 C3 C4 C3 118.35(19) 2_656 . ?
 C3 C4 H4 120.8 . . ?
 C3 C4 H4 120.8 2_656 . ?
 H5A C5 H5B 108.3 . . ?
 C6 C5 H5A 109.9 . . ?
 C6 C5 H5B 109.9 . . ?
 C6 C5 C9 108.76(11) . . ?
 C9 C5 H5A 109.9 . . ?
 C9 C5 H5B 109.9 . . ?
 C3 C6 C5 102.61(11) . . ?
 C3 C6 C7 111.77(13) . . ?
 C3 C6 C8 110.11(13) . . ?
 C7 C6 C5 112.15(13) . . ?
 C8 C6 C5 110.64(13) . . ?
 C8 C6 C7 109.42(14) . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 C6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C6 C8 H8A 109.5 . . ?
 C6 C8 H8B 109.5 . . ?
 C6 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C2 C9 C5 101.78(11) . . ?
 C2 C9 C10 115.40(11) . . ?
 C2 C9 C21 110.19(11) . . ?
 C10 C9 C5 115.14(11) . . ?
 C10 C9 C21 100.60(11) . . ?
 C21 C9 C5 114.21(12) . . ?
 C11 C10 C9 128.75(13) . . ?
 C11 C10 C15 119.57(13) . . ?
 C15 C10 C9 111.52(12) . . ?
 C10 C11 H11 119.5 . . ?
 C10 C11 C12 120.94(14) . . ?
 C12 C11 H11 119.5 . . ?
 C11 C12 C13 119.31(13) . . ?
 C11 C12 C34 118.08(14) . . ?
 C13 C12 C34 122.35(14) . . ?
 C12 C13 C30 122.32(13) . . ?
 C14 C13 C12 119.05(13) . . ?
 C14 C13 C30 118.60(14) . . ?
 C13 C14 H14 119.6 . . ?
 C15 C14 C13 120.74(14) . . ?
 C15 C14 H14 119.6 . . ?
 C10 C15 C16 108.31(12) . . ?
 C14 C15 C10 120.21(13) . . ?
 C14 C15 C16 131.35(13) . . ?
 C17 C16 C15 131.94(13) . . ?
 C17 C16 C21 119.71(13) . . ?
 C21 C16 C15 108.22(12) . . ?
 C16 C17 H17 119.6 . . ?
 C16 C17 C18 120.84(13) . . ?
 C18 C17 H17 119.6 . . ?
 C17 C18 C19 119.10(13) . . ?
 C17 C18 C22 118.42(13) . . ?
 C19 C18 C22 122.48(13) . . ?
 C18 C19 C26 123.51(13) . . ?
 C20 C19 C18 119.07(13) . . ?
 C20 C19 C26 117.41(14) . . ?
 C19 C20 H20 119.4 . . ?
 C21 C20 C19 121.20(14) . . ?
 C21 C20 H20 119.4 . . ?
 C16 C21 C9 111.18(12) . . ?
 C20 C21 C9 128.71(13) . . ?
 C20 C21 C16 120.05(13) . . ?
 C23 C22 C18 110.23(13) . . ?
 C23 C22 C24 108.83(15) . . ?
 C23 C22 C25 107.27(14) . . ?
 C24 C22 C18 109.80(13) . . ?
 C24 C22 C25 110.45(15) . . ?
 C25 C22 C18 110.22(13) . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C22 C25 H25A 109.0 . . ?
 C22 C25 H25B 109.0 . . ?
 H25A C25 H25B 107.8 . . ?
 C29 C25 C22 113.10(15) . . ?
 C29 C25 H25A 109.0 . . ?
 C29 C25 H25B 109.0 . . ?
 C19 C26 C27 109.53(14) . . ?
 C19 C26 C28 110.08(14) . . ?
 C28 C26 C27 108.31(17) . . ?
 C29 C26 C19 110.08(14) . . ?
 C29 C26 C27 110.26(15) . . ?
 C29 C26 C28 108.55(16) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 C26 C28 H28A 109.5 . . ?
 C26 C28 H28B 109.5 . . ?
 C26 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C25 C29 C26 112.50(15) . . ?
 C25 C29 H29A 109.1 . . ?
 C25 C29 H29B 109.1 . . ?
 C26 C29 H29A 109.1 . . ?
 C26 C29 H29B 109.1 . . ?
 H29A C29 H29B 107.8 . . ?
 C13 C30 C33B 109.74(14) . . ?
 C13 C30 C33A 111.5(5) . . ?
 C13 C30 C32A 108.4(5) . . ?
 C31A C30 C13 114.3(6) . . ?
 C31A C30 C33A 114.2(8) . . ?
 C31A C30 C32A 106.0(9) . . ?
 C32B C30 C13 107.41(14) . . ?
 C32B C30 C33B 110.59(16) . . ?
 C32B C30 C31B 109.25(17) . . ?
 C33A C30 C32A 101.3(8) . . ?
 C31B C30 C13 112.36(14) . . ?
 C31B C30 C33B 107.50(16) . . ?
 C30 C31A H31A 109.5 . . ?
 C30 C31A H31B 109.5 . . ?
 C30 C31A H31C 109.5 . . ?
 H31A C31A H31B 109.5 . . ?
 H31A C31A H31C 109.5 . . ?
 H31B C31A H31C 109.5 . . ?
 C30 C32B H32A 109.5 . . ?
 C30 C32B H32B 109.5 . . ?
 C30 C32B H32C 109.5 . . ?
 H32A C32B H32B 109.5 . . ?
 H32A C32B H32C 109.5 . . ?
 H32B C32B H32C 109.5 . . ?
 C30 C33B H33A 109.1 . . ?
 C30 C33B H33B 109.1 . . ?
 H33A C33B H33B 107.8 . . ?
 C37B C33B C30 112.53(19) . . ?
 C37B C33B H33A 109.1 . . ?
 C37B C33B H33B 109.1 . . ?
 C12 C34 C35 107.35(12) . . ?
 C36 C34 C12 112.10(14) . . ?
 C36 C34 C35 108.26(16) . . ?
 C36 C34 C37A 125.0(18) . . ?
 C36 C34 C37B 108.13(19) . . ?
 C37A C34 C12 108.6(13) . . ?
 C37A C34 C35 92.8(10) . . ?
 C37B C34 C12 111.12(15) . . ?
 C37B C34 C35 109.8(2) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C37A H37A 108.2 . . ?
 C34 C37A H37B 108.2 . . ?
 H37A C37A H37B 107.4 . . ?
 C33A C37A C34 116.3(10) . . ?
 C33A C37A H37A 108.2 . . ?
 C33A C37A H37B 108.2 . . ?
 C39 C38 H38 119.9 . . ?
 C39 C38 C40 120.3(2) . . ?
 C40 C38 H38 119.9 . . ?
 C38 C39 C39 119.98(13) . 2_656 ?
 C38 C39 H39 120.0 . . ?
 C39 C39 H39 120.0 2_656 . ?
 C38 C40 C40 119.72(13) . 2_656 ?
 C38 C40 H40 120.1 . . ?
 C40 C40 H40 120.1 2_656 . ?
 C42B C41B H41B 121.8 . . ?
 C46B C41B H41B 121.8 . . ?
 C46B C41B C42B 116.4(4) . . ?
 C41B C42B H42B 118.6 . . ?
 C43B C42B C41B 122.7(3) . . ?
 C43B C42B H42B 118.6 . . ?
 C42B C43B H43B 120.6 . . ?
 C42B C43B C44B 118.9(3) . . ?
 C44B C43B H43B 120.6 . . ?
 C43B C44B H44B 120.3 . . ?
 C45B C44B C43B 119.4(4) . . ?
 C45B C44B H44B 120.3 . . ?
 C44B C45B H45B 120.0 . . ?
 C46B C45B C44B 120.0(4) . . ?
 C46B C45B H45B 120.0 . . ?
 C41B C46B H46B 118.8 . . ?
 C45B C46B C41B 122.5(4) . . ?
 C45B C46B H46B 118.8 . . ?
 C44A C45A H45A 119.8 . . ?
 C46A C45A H45A 119.8 . . ?
 C46A C45A C44A 120.5(9) . . ?
 C45A C44A H44A 121.4 . . ?
 C45A C44A C43A 117.1(10) . . ?
 C43A C44A H44A 121.4 . . ?
 C44A C43A H43A 120.9 . . ?
 C42A C43A C44A 118.2(11) . . ?
 C42A C43A H43A 120.9 . . ?
 C43A C42A H42A 116.4 . . ?
 C41A C42A C43A 127.3(12) . . ?
 C41A C42A H42A 116.4 . . ?
 C42A C41A H41A 124.9 . . ?
 C46A C41A C42A 110.3(10) . . ?
 C46A C41A H41A 124.9 . . ?
 C45A C46A H46A 117.3 . . ?
 C41A C46A C45A 125.3(9) . . ?
 C41A C46A H46A 117.3 . . ?
 C30 C33A H33C 110.4 . . ?
 C30 C33A H33D 110.4 . . ?
 C37A C33A C30 106.6(18) . . ?
 C37A C33A H33C 110.4 . . ?
 C37A C33A H33D 110.4 . . ?
 H33C C33A H33D 108.6 . . ?
 C30 C32A H32D 109.5 . . ?
 C30 C32A H32E 109.5 . . ?
 C30 C32A H32F 109.5 . . ?
 H32D C32A H32E 109.5 . . ?
 H32D C32A H32F 109.5 . . ?
 H32E C32A H32F 109.5 . . ?
 C30 C31B H31D 109.5 . . ?
 C30 C31B H31E 109.5 . . ?
 C30 C31B H31F 109.5 . . ?
 H31D C31B H31E 109.5 . . ?
 H31D C31B H31F 109.5 . . ?
 H31E C31B H31F 109.5 . . ?
 C33B C37B C34 113.9(2) . . ?
 C33B C37B H37C 108.8 . . ?
 C33B C37B H37D 108.8 . . ?
 C34 C37B H37C 108.8 . . ?
 C34 C37B H37D 108.8 . . ?
 H37C C37B H37D 107.7 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C1 C2 C3 -177.48(10) . . . . ?
 N1 C1 C2 C9 7.19(14) . . . . ?
 C1 C2 C3 C4 -5.09(19) . . . . ?
 C1 C2 C3 C6 175.07(11) . . . . ?
 C1 C2 C9 C5 -169.78(11) . . . . ?
 C1 C2 C9 C10 -44.37(17) . . . . ?
 C1 C2 C9 C21 68.68(15) . . . . ?
 C2 C1 C2 C3 2.52(10) 2_656 . . . ?
 C2 C1 C2 C9 -172.81(14) 2_656 . . . ?
 C2 C3 C4 C3 2.53(10) . . . 2_656 ?
 C2 C3 C6 C5 -0.91(16) . . . . ?
 C2 C3 C6 C7 119.45(15) . . . . ?
 C2 C3 C6 C8 -118.72(15) . . . . ?
 C2 C9 C10 C11 -52.85(19) . . . . ?
 C2 C9 C10 C15 122.62(13) . . . . ?
 C2 C9 C21 C16 -125.91(12) . . . . ?
 C2 C9 C21 C20 51.14(19) . . . . ?
 C3 C2 C9 C5 14.53(15) . . . . ?
 C3 C2 C9 C10 139.94(13) . . . . ?
 C3 C2 C9 C21 -107.01(14) . . . . ?
 C4 C3 C6 C5 179.27(12) . . . . ?
 C4 C3 C6 C7 -60.38(19) . . . . ?
 C4 C3 C6 C8 61.46(19) . . . . ?
 C5 C9 C10 C11 65.35(19) . . . . ?
 C5 C9 C10 C15 -119.19(13) . . . . ?
 C5 C9 C21 C16 120.26(13) . . . . ?
 C5 C9 C21 C20 -62.68(19) . . . . ?
 C6 C3 C4 C3 -177.67(17) . . . 2_656 ?
 C6 C5 C9 C2 -14.54(14) . . . . ?
 C6 C5 C9 C10 -140.12(12) . . . . ?
 C6 C5 C9 C21 104.17(14) . . . . ?
 C9 C2 C3 C4 170.80(10) . . . . ?
 C9 C2 C3 C6 -9.03(17) . . . . ?
 C9 C5 C6 C3 9.96(15) . . . . ?
 C9 C5 C6 C7 -110.13(14) . . . . ?
 C9 C5 C6 C8 127.40(14) . . . . ?
 C9 C10 C11 C12 176.07(13) . . . . ?
 C9 C10 C15 C14 -179.51(12) . . . . ?
 C9 C10 C15 C16 -3.15(15) . . . . ?
 C10 C9 C21 C16 -3.65(14) . . . . ?
 C10 C9 C21 C20 173.40(14) . . . . ?
 C10 C11 C12 C13 3.0(2) . . . . ?
 C10 C11 C12 C34 -171.32(13) . . . . ?
 C10 C15 C16 C17 -175.08(14) . . . . ?
 C10 C15 C16 C21 0.66(15) . . . . ?
 C11 C10 C15 C14 -3.6(2) . . . . ?
 C11 C10 C15 C16 172.78(12) . . . . ?
 C11 C12 C13 C14 -4.2(2) . . . . ?
 C11 C12 C13 C30 173.71(13) . . . . ?
 C11 C12 C34 C35 73.02(19) . . . . ?
 C11 C12 C34 C36 -45.7(2) . . . . ?
 C11 C12 C34 C37A 172.2(15) . . . . ?
 C11 C12 C34 C37B -166.9(2) . . . . ?
 C12 C13 C14 C15 1.6(2) . . . . ?
 C12 C13 C30 C31A 118.8(8) . . . . ?
 C12 C13 C30 C32B -93.96(19) . . . . ?
 C12 C13 C30 C33B 26.3(2) . . . . ?
 C12 C13 C30 C33A -12.6(6) . . . . ?
 C12 C13 C30 C32A -123.2(7) . . . . ?
 C12 C13 C30 C31B 145.87(17) . . . . ?
 C12 C34 C37A C33A 43(3) . . . . ?
 C12 C34 C37B C33B -42.6(4) . . . . ?
 C13 C12 C34 C35 -101.06(18) . . . . ?
 C13 C12 C34 C36 140.18(17) . . . . ?
 C13 C12 C34 C37A -1.9(15) . . . . ?
 C13 C12 C34 C37B 19.0(3) . . . . ?
 C13 C14 C15 C10 2.3(2) . . . . ?
 C13 C14 C15 C16 -173.08(14) . . . . ?
 C13 C30 C33B C37B -49.3(2) . . . . ?
 C13 C30 C33A C37A 48.3(12) . . . . ?
 C14 C13 C30 C31A -63.3(8) . . . . ?
 C14 C13 C30 C32B 83.94(19) . . . . ?
 C14 C13 C30 C33B -155.79(15) . . . . ?
 C14 C13 C30 C33A 165.3(6) . . . . ?
 C14 C13 C30 C32A 54.7(7) . . . . ?
 C14 C13 C30 C31B -36.2(2) . . . . ?
 C14 C15 C16 C17 0.7(3) . . . . ?
 C14 C15 C16 C21 176.47(14) . . . . ?
 C15 C10 C11 C12 0.9(2) . . . . ?
 C15 C16 C17 C18 174.54(14) . . . . ?
 C15 C16 C21 C9 2.05(15) . . . . ?
 C15 C16 C21 C20 -175.29(12) . . . . ?
 C16 C17 C18 C19 1.2(2) . . . . ?
 C16 C17 C18 C22 -178.03(13) . . . . ?
 C17 C16 C21 C9 178.41(12) . . . . ?
 C17 C16 C21 C20 1.1(2) . . . . ?
 C17 C18 C19 C20 -1.8(2) . . . . ?
 C17 C18 C19 C26 179.41(14) . . . . ?
 C17 C18 C22 C23 47.73(18) . . . . ?
 C17 C18 C22 C24 -72.16(19) . . . . ?
 C17 C18 C22 C25 165.95(14) . . . . ?
 C18 C19 C20 C21 2.1(2) . . . . ?
 C18 C19 C26 C27 107.21(18) . . . . ?
 C18 C19 C26 C28 -133.80(17) . . . . ?
 C18 C19 C26 C29 -14.2(2) . . . . ?
 C18 C22 C25 C29 44.7(2) . . . . ?
 C19 C18 C22 C23 -131.45(15) . . . . ?
 C19 C18 C22 C24 108.67(17) . . . . ?
 C19 C18 C22 C25 -13.2(2) . . . . ?
 C19 C20 C21 C9 -178.56(13) . . . . ?
 C19 C20 C21 C16 -1.7(2) . . . . ?
 C19 C26 C29 C25 45.3(2) . . . . ?
 C20 C19 C26 C27 -71.60(18) . . . . ?
 C20 C19 C26 C28 47.4(2) . . . . ?
 C20 C19 C26 C29 167.00(15) . . . . ?
 C21 C9 C10 C11 -171.38(14) . . . . ?
 C21 C9 C10 C15 4.09(14) . . . . ?
 C21 C16 C17 C18 -0.8(2) . . . . ?
 C22 C18 C19 C20 177.38(13) . . . . ?
 C22 C18 C19 C26 -1.4(2) . . . . ?
 C22 C25 C29 C26 -63.8(2) . . . . ?
 C23 C22 C25 C29 164.71(15) . . . . ?
 C24 C22 C25 C29 -76.82(19) . . . . ?
 C26 C19 C20 C21 -179.03(13) . . . . ?
 C27 C26 C29 C25 -75.67(19) . . . . ?
 C28 C26 C29 C25 165.83(17) . . . . ?
 C30 C13 C14 C15 -176.39(13) . . . . ?
 C30 C33B C37B C34 60.8(3) . . . . ?
 C31A C30 C33A C37A -83.1(14) . . . . ?
 C32B C30 C33B C37B 69.0(2) . . . . ?
 C34 C12 C13 C14 169.84(13) . . . . ?
 C34 C12 C13 C30 -12.3(2) . . . . ?
 C34 C37A C33A C30 -68(3) . . . . ?
 C35 C34 C37A C33A 152(3) . . . . ?
 C35 C34 C37B C33B 76.0(3) . . . . ?
 C36 C34 C37A C33A -93(3) . . . . ?
 C36 C34 C37B C33B -166.1(2) . . . . ?
 C39 C38 C40 C40 -0.7(4) . . . 2_656 ?
 C40 C38 C39 C39 -1.0(4) . . . 2_656 ?
 C41B C42B C43B C44B -0.8(8) . . . . ?
 C42B C41B C46B C45B -4.4(9) . . . . ?
 C42B C43B C44B C45B 0.1(7) . . . . ?
 C43B C44B C45B C46B -1.6(7) . . . . ?
 C44B C45B C46B C41B 3.9(9) . . . . ?
 C46B C41B C42B C43B 2.9(8) . . . . ?
 C45A C44A C43A C42A -0.5(19) . . . . ?
 C44A C45A C46A C41A 5.7(15) . . . . ?
 C44A C43A C42A C41A -8(2) . . . . ?
 C43A C42A C41A C46A 13(2) . . . . ?
 C42A C41A C46A C45A -12.0(18) . . . . ?
 C46A C45A C44A C43A 1.3(15) . . . . ?
 C32A C30 C33A C37A 163.4(12) . . . . ?
 C31B C30 C33B C37B -171.8(2) . . . . ?


_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  1.747
_oxdiff_exptl_absorpt_empirical_full_min  0.346


data_3
_audit_creation_date               2024-05-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H90 N, 0.75[C6H14]'
_chemical_formula_sum              'C76.50 H100.50 N'
_chemical_formula_weight           1034.07
_chemical_absolute_configuration   'unk'
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHN
_chemical_oxdiff_usercomment       CHN
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'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     12.9863(2)
_cell_length_b                     21.9423(3)
_cell_length_c                     23.0764(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       6575.60(16)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      13477
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        77.5050
_cell_measurement_theta_min        2.7610
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.433
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.94486
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.045
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               2266
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0494
_diffrn_reflns_av_unetI/netI       0.0508
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         26
_diffrn_reflns_limit_k_min         -26
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -27
_diffrn_reflns_number              35245
_diffrn_reflns_point_group_measured_fraction_full  0.970
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          67.488
_diffrn_reflns_theta_max           67.488
_diffrn_reflns_theta_min           2.779
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -24.00  33.00   0.50    0.22    --  -45.09  19.00-180.00  114
  2  ω   -175.00 -62.00   0.50    0.89    -- -100.00 -11.00 -37.00  226
  3  ω   -169.00 -78.50   0.50    0.89    -- -100.00-118.00 170.00  181
  4  ω   -118.00 -50.00   0.50    0.22    --  -45.09 -77.00  90.00  136
  5  ω    -24.00  33.00   0.50    0.22    --  -45.09  19.00 150.00  114
  6  ω    -32.00  26.00   0.50    0.22    --   45.09 -11.00 -37.00  116
  7  ω     40.00  73.00   0.50    0.89    --  112.25 -61.00 -30.00   66
  8  ω     87.00 178.00   0.50    0.89    --  112.25  15.00   0.00  182
  9  ω     40.00  73.00   0.50    0.89    --  112.25 -61.00 -60.00   66
 10  ω     42.00 111.00   0.50    0.89    --  112.25-125.00 -60.00  138
 11  ω     42.00 111.00   0.50    0.89    --  112.25-125.00-120.00  138
 12  ω     19.00  94.00   0.50    0.22    --   45.09-125.00-120.00  150
 13  ω     40.00 123.00   0.50    0.89    --  112.25-140.00  94.00  166
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0110594000
_diffrn_orient_matrix_UB_12        0.0578514000
_diffrn_orient_matrix_UB_13        -0.0373491000
_diffrn_orient_matrix_UB_21        -0.0130792000
_diffrn_orient_matrix_UB_22        0.0385961000
_diffrn_orient_matrix_UB_23        0.0552825000
_diffrn_orient_matrix_UB_31        0.1173311000
_diffrn_orient_matrix_UB_32        0.0098264000
_diffrn_orient_matrix_UB_33        0.0025629000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.762
_reflns_Friedel_fraction_full      0.934
_reflns_Friedel_fraction_max       0.934
_reflns_number_gt                  9959
_reflns_number_total               11507
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.648
_refine_diff_density_min           -0.290
_refine_diff_density_rms           0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 3720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.3(4)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       679
_refine_ls_number_reflns           11507
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0715
_refine_ls_R_factor_gt             0.0627
_refine_ls_restrained_S_all        1.046
_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)+(0.1110P)²+1.4797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1698
_refine_ls_wR_factor_ref           0.1756
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C31(H31A,H31B), C35(H35A,H35B), C39(H39A,H39B), C43(H43A,H43B),
 C60(H60A,H60B), C64(H64A,H64B), C68(H68A,H68B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C17(H17), C20(H20), C23(H23), C26(H26), C46(H46), C49(H49),
 C52(H52), C55(H55)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.5558(3) 0.40233(15) 0.40860(16) 0.0349(8) Uani 1 1 d . . . . .
 H1A H 0.537352 0.417166 0.442877 0.042 Uiso 1 1 d R U . . .
 H1B H 0.511188 0.415627 0.382281 0.042 Uiso 1 1 d R U . . .
 C1 C 0.6554(3) 0.42176(16) 0.39390(14) 0.0230(7) Uani 1 1 d . . . . .
 C2 C 0.6973(3) 0.47619(16) 0.41546(15) 0.0231(7) Uani 1 1 d . . . . .
 C3 C 0.7971(3) 0.49375(16) 0.40152(15) 0.0244(7) Uani 1 1 d . . . . .
 C4 C 0.8597(3) 0.45691(16) 0.36682(15) 0.0261(8) Uani 1 1 d . . . . .
 H4 H 0.928372 0.468585 0.357864 0.031 Uiso 1 1 calc R U . . .
 C5 C 0.8186(3) 0.40260(17) 0.34576(16) 0.0250(7) Uani 1 1 d . . . . .
 C6 C 0.7185(3) 0.38595(16) 0.35882(15) 0.0247(7) Uani 1 1 d . . . . .
 C7 C 0.7839(3) 0.31292(17) 0.29058(17) 0.0295(8) Uani 1 1 d . . . . .
 H7A H 0.804866 0.269599 0.292611 0.035 Uiso 1 1 calc R U . . .
 H7B H 0.764184 0.322242 0.250092 0.035 Uiso 1 1 calc R U . . .
 C8 C 0.8751(3) 0.35458(18) 0.30957(17) 0.0308(8) Uani 1 1 d . . . . .
 C9 C 0.9292(3) 0.38204(19) 0.25736(18) 0.0366(9) Uani 1 1 d . . . . .
 H9A H 0.879919 0.406177 0.234825 0.055 Uiso 1 1 calc R U . . .
 H9B H 0.957003 0.349304 0.233069 0.055 Uiso 1 1 calc R U . . .
 H9C H 0.985537 0.408337 0.270495 0.055 Uiso 1 1 calc R U . . .
 C10 C 0.9541(3) 0.3204(2) 0.34508(19) 0.0377(9) Uani 1 1 d . . . . .
 H10A H 1.008463 0.348558 0.357349 0.057 Uiso 1 1 calc R U . . .
 H10B H 0.984130 0.287745 0.321598 0.057 Uiso 1 1 calc R U . . .
 H10C H 0.920761 0.302828 0.379321 0.057 Uiso 1 1 calc R U . . .
 C11 C 0.7269(3) 0.57430(17) 0.45986(17) 0.0282(8) Uani 1 1 d . . . . .
 H11 H 0.717865 0.611844 0.479721 0.034 Uiso 1 1 calc R U . . .
 C12 C 0.8261(3) 0.55448(16) 0.42771(16) 0.0252(7) Uani 1 1 d . . . . .
 C13 C 0.8553(3) 0.60007(18) 0.38060(18) 0.0352(9) Uani 1 1 d . . . . .
 H13A H 0.916236 0.585393 0.359839 0.053 Uiso 1 1 calc R U . . .
 H13B H 0.870392 0.639650 0.398339 0.053 Uiso 1 1 calc R U . . .
 H13C H 0.797849 0.604463 0.353357 0.053 Uiso 1 1 calc R U . . .
 C14 C 0.9159(3) 0.54720(19) 0.47042(19) 0.0349(9) Uani 1 1 d . . . . .
 H14A H 0.895823 0.519273 0.501569 0.052 Uiso 1 1 calc R U . . .
 H14B H 0.933420 0.587012 0.486973 0.052 Uiso 1 1 calc R U . . .
 H14C H 0.975919 0.530672 0.449992 0.052 Uiso 1 1 calc R U . . .
 C15 C 0.6905(3) 0.32447(17) 0.33179(16) 0.0265(8) Uani 1 1 d . . . . .
 C16 C 0.5883(3) 0.32258(16) 0.29890(15) 0.0251(7) Uani 1 1 d . . . . .
 C17 C 0.5550(3) 0.35941(16) 0.25424(16) 0.0293(8) Uani 1 1 d . . . . .
 H17 H 0.599272 0.390369 0.239812 0.035 Uiso 1 1 calc R U . . .
 C18 C 0.4578(3) 0.35204(17) 0.22993(16) 0.0289(8) Uani 1 1 d . . . . .
 C19 C 0.3914(3) 0.30701(16) 0.25244(16) 0.0275(8) Uani 1 1 d . . . . .
 C20 C 0.4275(3) 0.26899(16) 0.29638(17) 0.0276(8) Uani 1 1 d . . . . .
 H20 H 0.384207 0.237504 0.310699 0.033 Uiso 1 1 calc R U . . .
 C21 C 0.5245(3) 0.27610(16) 0.31948(15) 0.0258(8) Uani 1 1 d . . . . .
 C22 C 0.5793(3) 0.24418(17) 0.36604(16) 0.0279(8) Uani 1 1 d . . . . .
 C23 C 0.5528(3) 0.19445(17) 0.40000(17) 0.0300(8) Uani 1 1 d . . . . .
 H23 H 0.489824 0.173847 0.392701 0.036 Uiso 1 1 calc R U . . .
 C24 C 0.6166(3) 0.17391(17) 0.44467(16) 0.0312(8) Uani 1 1 d . . . . .
 C25 C 0.7088(3) 0.20535(18) 0.45616(17) 0.0322(8) Uani 1 1 d . . . . .
 C26 C 0.7336(3) 0.25545(17) 0.42164(16) 0.0311(8) Uani 1 1 d . . . . .
 H26 H 0.794679 0.277618 0.429901 0.037 Uiso 1 1 calc R U . . .
 C27 C 0.6730(3) 0.27390(16) 0.37625(15) 0.0266(8) Uani 1 1 d . . . . .
 C28 C 0.5845(4) 0.11790(19) 0.4788(2) 0.0398(10) Uani 1 1 d . . . . .
 C29 C 0.4720(4) 0.1219(2) 0.4980(2) 0.0424(10) Uani 1 1 d . . . . .
 H29A H 0.460288 0.160847 0.517716 0.064 Uiso 1 1 calc R U . . .
 H29B H 0.456628 0.088307 0.524606 0.064 Uiso 1 1 calc R U . . .
 H29C H 0.427063 0.119126 0.463994 0.064 Uiso 1 1 calc R U . . .
 C30 C 0.5983(5) 0.0611(2) 0.4414(3) 0.0697(19) Uani 1 1 d . . . . .
 H30A H 0.555573 0.064625 0.406566 0.104 Uiso 1 1 calc R U . . .
 H30B H 0.577306 0.025035 0.463510 0.104 Uiso 1 1 calc R U . . .
 H30C H 0.670739 0.057213 0.430216 0.104 Uiso 1 1 calc R U . . .
 C31 C 0.6474(5) 0.1132(3) 0.5358(3) 0.0687(17) Uani 1 1 d . . . . .
 H31A H 0.620117 0.143376 0.563788 0.082 Uiso 1 1 calc R U . . .
 H31B H 0.636907 0.072194 0.552643 0.082 Uiso 1 1 calc R U . . .
 C32 C 0.7816(4) 0.1891(2) 0.50684(19) 0.0440(11) Uani 1 1 d . . . . .
 C33 C 0.7682(5) 0.2384(3) 0.5536(2) 0.0576(14) Uani 1 1 d . . . . .
 H33A H 0.784340 0.278435 0.537062 0.086 Uiso 1 1 calc R U . . .
 H33B H 0.814854 0.230016 0.585999 0.086 Uiso 1 1 calc R U . . .
 H33C H 0.696909 0.238198 0.567470 0.086 Uiso 1 1 calc R U . . .
 C34 C 0.8960(4) 0.1887(2) 0.4893(2) 0.0495(12) Uani 1 1 d . . . . .
 H34A H 0.906193 0.160023 0.457247 0.074 Uiso 1 1 calc R U . . .
 H34B H 0.937999 0.176161 0.522466 0.074 Uiso 1 1 calc R U . . .
 H34C H 0.916473 0.229687 0.476945 0.074 Uiso 1 1 calc R U . . .
 C35 C 0.7597(5) 0.1237(3) 0.5286(3) 0.0670(16) Uani 1 1 d . . . . .
 H35A H 0.787740 0.093952 0.500535 0.080 Uiso 1 1 calc R U . . .
 H35B H 0.794784 0.117299 0.566190 0.080 Uiso 1 1 calc R U . . .
 C36 C 0.2801(3) 0.29841(19) 0.23110(19) 0.0361(9) Uani 1 1 d . . . . .
 C37 C 0.2056(4) 0.2943(3) 0.2827(2) 0.0564(13) Uani 1 1 d . . . . .
 H37A H 0.223543 0.258999 0.306645 0.085 Uiso 1 1 calc R U . . .
 H37B H 0.134984 0.289860 0.268376 0.085 Uiso 1 1 calc R U . . .
 H37C H 0.210834 0.331541 0.306013 0.085 Uiso 1 1 calc R U . . .
 C38 C 0.2692(3) 0.2404(2) 0.1962(2) 0.0468(11) Uani 1 1 d . . . . .
 H38A H 0.315671 0.241901 0.162734 0.070 Uiso 1 1 calc R U . . .
 H38B H 0.197968 0.236421 0.182604 0.070 Uiso 1 1 calc R U . . .
 H38C H 0.286808 0.205319 0.220488 0.070 Uiso 1 1 calc R U . . .
 C39 C 0.2461(4) 0.3544(2) 0.1952(2) 0.0486(11) Uani 1 1 d . . . . .
 H39A H 0.181464 0.344457 0.174453 0.058 Uiso 1 1 calc R U . . .
 H39B H 0.231672 0.388735 0.221756 0.058 Uiso 1 1 calc R U . . .
 C40 C 0.4259(3) 0.39479(19) 0.18012(19) 0.0382(9) Uani 1 1 d . . . . .
 C41 C 0.4148(4) 0.4592(2) 0.2045(3) 0.0535(13) Uani 1 1 d . . . . .
 H41A H 0.364383 0.459039 0.236046 0.080 Uiso 1 1 calc R U . . .
 H41B H 0.391466 0.486723 0.173723 0.080 Uiso 1 1 calc R U . . .
 H41C H 0.481554 0.473106 0.219237 0.080 Uiso 1 1 calc R U . . .
 C42 C 0.5086(4) 0.3946(3) 0.1325(2) 0.0520(13) Uani 1 1 d . . . . .
 H42A H 0.572961 0.411183 0.148100 0.078 Uiso 1 1 calc R U . . .
 H42B H 0.485494 0.419780 0.099937 0.078 Uiso 1 1 calc R U . . .
 H42C H 0.520047 0.352759 0.119177 0.078 Uiso 1 1 calc R U . . .
 C43 C 0.3256(4) 0.3736(2) 0.1522(2) 0.0475(11) Uani 1 1 d . . . . .
 H43A H 0.297376 0.407168 0.128311 0.057 Uiso 1 1 calc R U . . .
 H43B H 0.340558 0.338957 0.126005 0.057 Uiso 1 1 calc R U . . .
 C44 C 0.6437(3) 0.52273(16) 0.45452(15) 0.0223(7) Uani 1 1 d . . . . .
 C45 C 0.5417(3) 0.54572(16) 0.42998(15) 0.0235(7) Uani 1 1 d . . . . .
 C46 C 0.5246(3) 0.57808(16) 0.37994(16) 0.0250(7) Uani 1 1 d . . . . .
 H46 H 0.581132 0.587577 0.355452 0.030 Uiso 1 1 calc R U . . .
 C47 C 0.4251(3) 0.59749(17) 0.36409(17) 0.0284(8) Uani 1 1 d . . . . .
 C48 C 0.3416(3) 0.58101(17) 0.40054(17) 0.0295(8) Uani 1 1 d . . . . .
 C49 C 0.3605(3) 0.54871(17) 0.45153(16) 0.0261(7) Uani 1 1 d . . . . .
 H49 H 0.304422 0.537941 0.475939 0.031 Uiso 1 1 calc R U . . .
 C50 C 0.4597(3) 0.53206(16) 0.46716(15) 0.0250(7) Uani 1 1 d . . . . .
 C51 C 0.5014(3) 0.50170(16) 0.51901(15) 0.0244(7) Uani 1 1 d . . . . .
 C52 C 0.4552(3) 0.48271(17) 0.56971(15) 0.0262(7) Uani 1 1 d . . . . .
 H52 H 0.382679 0.486251 0.573813 0.031 Uiso 1 1 calc R U . . .
 C53 C 0.5131(3) 0.45843(17) 0.61503(15) 0.0273(8) Uani 1 1 d . . . . .
 C54 C 0.6196(3) 0.45336(17) 0.60919(15) 0.0274(8) Uani 1 1 d . . . . .
 C55 C 0.6662(3) 0.47220(17) 0.55689(15) 0.0267(8) Uani 1 1 d . . . . .
 H55 H 0.738602 0.468161 0.552204 0.032 Uiso 1 1 calc R U . . .
 C56 C 0.6079(3) 0.49644(16) 0.51245(15) 0.0246(7) Uani 1 1 d . . . . .
 C57 C 0.4556(3) 0.43999(19) 0.67125(16) 0.0344(9) Uani 1 1 d . . . . .
 C58 C 0.3824(4) 0.4902(2) 0.69084(19) 0.0481(11) Uani 1 1 d . . . . .
 H58A H 0.420862 0.528236 0.695851 0.072 Uiso 1 1 calc R U . . .
 H58B H 0.350586 0.478587 0.727735 0.072 Uiso 1 1 calc R U . . .
 H58C H 0.328683 0.495987 0.661526 0.072 Uiso 1 1 calc R U . . .
 C59 C 0.3911(5) 0.3830(2) 0.6596(2) 0.0559(14) Uani 1 1 d . . . . .
 H59A H 0.344919 0.390504 0.626793 0.084 Uiso 1 1 calc R U . . .
 H59B H 0.350338 0.373150 0.694082 0.084 Uiso 1 1 calc R U . . .
 H59C H 0.436819 0.348769 0.650455 0.084 Uiso 1 1 calc R U . . .
 C60 C 0.5324(4) 0.4326(3) 0.7212(2) 0.0602(15) Uani 1 1 d . . . . .
 H60A H 0.552360 0.473545 0.735247 0.072 Uiso 1 1 calc R U . . .
 H60B H 0.497800 0.411146 0.753493 0.072 Uiso 1 1 calc R U . . .
 C61 C 0.6907(3) 0.4295(2) 0.65771(16) 0.0345(9) Uani 1 1 d . . . . .
 C62 C 0.7581(5) 0.4811(3) 0.6804(3) 0.0664(16) Uani 1 1 d . . . . .
 H62A H 0.797313 0.498751 0.648213 0.100 Uiso 1 1 calc R U . . .
 H62B H 0.805788 0.465104 0.709556 0.100 Uiso 1 1 calc R U . . .
 H62C H 0.714487 0.512521 0.697865 0.100 Uiso 1 1 calc R U . . .
 C63 C 0.7605(5) 0.3790(3) 0.6353(2) 0.0629(16) Uani 1 1 d . . . . .
 H63A H 0.718295 0.345228 0.620800 0.094 Uiso 1 1 calc R U . . .
 H63B H 0.804681 0.364434 0.666762 0.094 Uiso 1 1 calc R U . . .
 H63C H 0.803383 0.394837 0.603730 0.094 Uiso 1 1 calc R U . . .
 C64 C 0.6240(4) 0.3996(3) 0.7059(2) 0.0636(16) Uani 1 1 d . . . . .
 H64A H 0.603955 0.358256 0.692991 0.076 Uiso 1 1 calc R U . . .
 H64B H 0.666938 0.394938 0.741111 0.076 Uiso 1 1 calc R U . . .
 C65 C 0.2297(3) 0.5944(2) 0.38365(19) 0.0377(9) Uani 1 1 d . . . . .
 C66 C 0.1673(3) 0.6167(2) 0.4359(2) 0.0466(11) Uani 1 1 d . . . . .
 H66A H 0.163462 0.584242 0.465000 0.070 Uiso 1 1 calc R U . . .
 H66B H 0.097663 0.627676 0.423376 0.070 Uiso 1 1 calc R U . . .
 H66C H 0.201041 0.652511 0.452824 0.070 Uiso 1 1 calc R U . . .
 C67 C 0.1824(4) 0.5349(2) 0.3610(2) 0.0444(11) Uani 1 1 d . . . . .
 H67A H 0.220359 0.521311 0.326583 0.067 Uiso 1 1 calc R U . . .
 H67B H 0.110125 0.541801 0.350697 0.067 Uiso 1 1 calc R U . . .
 H67C H 0.186581 0.503496 0.391089 0.067 Uiso 1 1 calc R U . . .
 C68 C 0.2229(3) 0.6440(2) 0.3369(2) 0.0471(12) Uani 1 1 d . . . . .
 H68A H 0.152769 0.643872 0.320017 0.056 Uiso 1 1 calc R U . . .
 H68B H 0.234290 0.684311 0.355038 0.056 Uiso 1 1 calc R U . . .
 C69 C 0.4114(3) 0.63822(17) 0.31134(17) 0.0319(8) Uani 1 1 d . . . . .
 C70 C 0.4371(3) 0.70436(17) 0.33006(18) 0.0330(8) Uani 1 1 d . . . . .
 H70A H 0.388059 0.717636 0.359783 0.050 Uiso 1 1 calc R U . . .
 H70B H 0.432298 0.731452 0.296404 0.050 Uiso 1 1 calc R U . . .
 H70C H 0.507100 0.705797 0.345823 0.050 Uiso 1 1 calc R U . . .
 C71 C 0.4841(4) 0.62032(19) 0.26096(17) 0.0382(10) Uani 1 1 d . . . . .
 H71A H 0.555588 0.628675 0.272096 0.057 Uiso 1 1 calc R U . . .
 H71B H 0.466622 0.644151 0.226421 0.057 Uiso 1 1 calc R U . . .
 H71C H 0.476285 0.576803 0.252476 0.057 Uiso 1 1 calc R U . . .
 C72 C 0.3015(3) 0.6347(2) 0.2885(2) 0.0458(11) Uani 1 1 d . . . . .
 H72A H 0.290248 0.594464 0.270289 0.055 Uiso 1 1 calc R U . . .
 H72B H 0.291485 0.666380 0.258486 0.055 Uiso 1 1 calc R U . . .


_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_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 H1A 0.8882 . ?
 N1 H1B 0.8885 . ?
 N1 C1 1.404(5) . ?
 C1 C2 1.403(5) . ?
 C1 C6 1.394(5) . ?
 C2 C3 1.389(5) . ?
 C2 C44 1.530(5) . ?
 C3 C4 1.399(5) . ?
 C3 C12 1.511(5) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.393(5) . ?
 C5 C6 1.384(5) . ?
 C5 C8 1.532(5) . ?
 C6 C15 1.530(5) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.559(5) . ?
 C7 C15 1.562(5) . ?
 C8 C9 1.519(6) . ?
 C8 C10 1.511(6) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.549(5) . ?
 C11 C44 1.569(5) . ?
 C12 C13 1.525(5) . ?
 C12 C14 1.535(5) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.529(5) . ?
 C15 C27 1.528(5) . ?
 C16 C17 1.379(5) . ?
 C16 C21 1.397(5) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.392(6) . ?
 C18 C19 1.410(5) . ?
 C18 C40 1.540(6) . ?
 C19 C20 1.394(6) . ?
 C19 C36 1.538(6) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.377(5) . ?
 C21 C22 1.467(5) . ?
 C22 C23 1.387(5) . ?
 C22 C27 1.401(6) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.397(6) . ?
 C24 C25 1.408(6) . ?
 C24 C28 1.518(6) . ?
 C25 C26 1.395(6) . ?
 C25 C32 1.545(6) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.371(6) . ?
 C28 C29 1.528(6) . ?
 C28 C30 1.526(7) . ?
 C28 C31 1.552(8) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C35 1.485(9) . ?
 C32 C33 1.537(7) . ?
 C32 C34 1.539(8) . ?
 C32 C35 1.547(7) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C36 C37 1.537(7) . ?
 C36 C38 1.513(6) . ?
 C36 C39 1.546(6) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C43 1.493(7) . ?
 C40 C41 1.527(6) . ?
 C40 C42 1.536(7) . ?
 C40 C43 1.526(6) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C44 C45 1.527(5) . ?
 C44 C56 1.529(5) . ?
 C45 C46 1.374(5) . ?
 C45 C50 1.400(5) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.408(5) . ?
 C47 C48 1.419(6) . ?
 C47 C69 1.521(5) . ?
 C48 C49 1.395(5) . ?
 C48 C65 1.533(6) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.388(5) . ?
 C50 C51 1.473(5) . ?
 C51 C52 1.379(5) . ?
 C51 C56 1.396(5) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.394(5) . ?
 C53 C54 1.395(6) . ?
 C53 C57 1.551(5) . ?
 C54 C55 1.412(5) . ?
 C54 C61 1.543(5) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.382(5) . ?
 C57 C58 1.523(7) . ?
 C57 C59 1.529(7) . ?
 C57 C60 1.533(6) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C64 1.437(8) . ?
 C61 C62 1.523(7) . ?
 C61 C63 1.521(6) . ?
 C61 C64 1.555(7) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C65 C66 1.533(7) . ?
 C65 C67 1.535(6) . ?
 C65 C68 1.535(6) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 H68A 0.9900 . ?
 C68 H68B 0.9900 . ?
 C68 C72 1.526(7) . ?
 C69 C70 1.551(5) . ?
 C69 C71 1.549(6) . ?
 C69 C72 1.522(6) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?

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
 H1A N1 H1B 108.2 . . ?
 C1 N1 H1A 110.6 . . ?
 C1 N1 H1B 109.6 . . ?
 C2 C1 N1 122.0(3) . . ?
 C6 C1 N1 120.7(3) . . ?
 C6 C1 C2 117.3(3) . . ?
 C1 C2 C44 126.9(3) . . ?
 C3 C2 C1 121.0(3) . . ?
 C3 C2 C44 112.0(3) . . ?
 C2 C3 C4 121.0(3) . . ?
 C2 C3 C12 112.6(3) . . ?
 C4 C3 C12 126.4(3) . . ?
 C3 C4 H4 121.0 . . ?
 C5 C4 C3 118.1(3) . . ?
 C5 C4 H4 121.0 . . ?
 C4 C5 C8 126.5(3) . . ?
 C6 C5 C4 120.7(3) . . ?
 C6 C5 C8 112.8(3) . . ?
 C1 C6 C15 126.5(3) . . ?
 C5 C6 C1 122.0(3) . . ?
 C5 C6 C15 111.5(3) . . ?
 H7A C7 H7B 108.3 . . ?
 C8 C7 H7A 109.9 . . ?
 C8 C7 H7B 109.9 . . ?
 C8 C7 C15 108.9(3) . . ?
 C15 C7 H7A 109.9 . . ?
 C15 C7 H7B 109.9 . . ?
 C5 C8 C7 101.1(3) . . ?
 C9 C8 C5 112.4(3) . . ?
 C9 C8 C7 111.2(3) . . ?
 C10 C8 C5 111.7(3) . . ?
 C10 C8 C7 112.2(3) . . ?
 C10 C8 C9 108.2(3) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C12 C11 H11 125.3 . . ?
 C12 C11 C44 109.4(3) . . ?
 C44 C11 H11 125.3 . . ?
 C3 C12 C11 103.4(3) . . ?
 C3 C12 C13 110.8(3) . . ?
 C3 C12 C14 110.8(3) . . ?
 C13 C12 C11 111.3(3) . . ?
 C13 C12 C14 109.7(3) . . ?
 C14 C12 C11 110.7(3) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C6 C15 C7 102.0(3) . . ?
 C6 C15 C16 115.6(3) . . ?
 C16 C15 C7 111.5(3) . . ?
 C27 C15 C6 113.7(3) . . ?
 C27 C15 C7 114.0(3) . . ?
 C27 C15 C16 100.6(3) . . ?
 C17 C16 C15 128.8(3) . . ?
 C17 C16 C21 119.7(3) . . ?
 C21 C16 C15 111.5(3) . . ?
 C16 C17 H17 119.4 . . ?
 C16 C17 C18 121.2(3) . . ?
 C18 C17 H17 119.4 . . ?
 C17 C18 C19 119.2(3) . . ?
 C17 C18 C40 118.3(3) . . ?
 C19 C18 C40 122.5(4) . . ?
 C18 C19 C36 122.8(3) . . ?
 C20 C19 C18 118.8(4) . . ?
 C20 C19 C36 118.4(3) . . ?
 C19 C20 H20 119.3 . . ?
 C21 C20 C19 121.4(3) . . ?
 C21 C20 H20 119.3 . . ?
 C16 C21 C22 108.1(3) . . ?
 C20 C21 C16 119.6(3) . . ?
 C20 C21 C22 132.3(3) . . ?
 C23 C22 C21 132.1(4) . . ?
 C23 C22 C27 119.1(4) . . ?
 C27 C22 C21 108.8(3) . . ?
 C22 C23 H23 119.2 . . ?
 C22 C23 C24 121.6(4) . . ?
 C24 C23 H23 119.2 . . ?
 C23 C24 C25 119.0(4) . . ?
 C23 C24 C28 118.8(4) . . ?
 C25 C24 C28 122.2(4) . . ?
 C24 C25 C32 123.4(4) . . ?
 C26 C25 C24 118.3(4) . . ?
 C26 C25 C32 118.2(4) . . ?
 C25 C26 H26 118.8 . . ?
 C27 C26 C25 122.5(4) . . ?
 C27 C26 H26 118.8 . . ?
 C22 C27 C15 110.8(3) . . ?
 C26 C27 C15 129.9(4) . . ?
 C26 C27 C22 119.3(3) . . ?
 C24 C28 C29 111.5(4) . . ?
 C24 C28 C30 109.6(4) . . ?
 C24 C28 C31 110.4(4) . . ?
 C29 C28 C31 105.1(4) . . ?
 C30 C28 C29 108.8(4) . . ?
 C30 C28 C31 111.3(5) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C28 C31 H31A 108.7 . . ?
 C28 C31 H31B 108.7 . . ?
 H31A C31 H31B 107.6 . . ?
 C35 C31 C28 114.3(5) . . ?
 C35 C31 H31A 108.7 . . ?
 C35 C31 H31B 108.7 . . ?
 C25 C32 C35 110.3(4) . . ?
 C33 C32 C25 107.4(4) . . ?
 C33 C32 C34 107.4(4) . . ?
 C33 C32 C35 113.8(4) . . ?
 C34 C32 C25 113.1(4) . . ?
 C34 C32 C35 105.0(4) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C31 C35 C32 111.2(5) . . ?
 C31 C35 H35A 109.4 . . ?
 C31 C35 H35B 109.4 . . ?
 C32 C35 H35A 109.4 . . ?
 C32 C35 H35B 109.4 . . ?
 H35A C35 H35B 108.0 . . ?
 C19 C36 C39 110.0(3) . . ?
 C37 C36 C19 110.5(4) . . ?
 C37 C36 C39 106.4(4) . . ?
 C38 C36 C19 111.2(3) . . ?
 C38 C36 C37 107.8(4) . . ?
 C38 C36 C39 110.8(4) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C36 C39 H39A 109.1 . . ?
 C36 C39 H39B 109.1 . . ?
 H39A C39 H39B 107.8 . . ?
 C43 C39 C36 112.5(4) . . ?
 C43 C39 H39A 109.1 . . ?
 C43 C39 H39B 109.1 . . ?
 C41 C40 C18 108.3(4) . . ?
 C41 C40 C42 109.3(4) . . ?
 C42 C40 C18 110.1(4) . . ?
 C43 C40 C18 111.1(3) . . ?
 C43 C40 C41 110.9(4) . . ?
 C43 C40 C42 107.1(4) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 C40 113.3(4) . . ?
 C39 C43 H43A 108.9 . . ?
 C39 C43 H43B 108.9 . . ?
 C40 C43 H43A 108.9 . . ?
 C40 C43 H43B 108.9 . . ?
 H43A C43 H43B 107.7 . . ?
 C2 C44 C11 102.4(3) . . ?
 C45 C44 C2 113.4(3) . . ?
 C45 C44 C11 112.9(3) . . ?
 C45 C44 C56 100.7(3) . . ?
 C56 C44 C2 113.7(3) . . ?
 C56 C44 C11 114.4(3) . . ?
 C46 C45 C44 128.6(3) . . ?
 C46 C45 C50 120.2(3) . . ?
 C50 C45 C44 111.2(3) . . ?
 C45 C46 H46 119.2 . . ?
 C45 C46 C47 121.6(3) . . ?
 C47 C46 H46 119.2 . . ?
 C46 C47 C48 118.0(3) . . ?
 C46 C47 C69 119.6(3) . . ?
 C48 C47 C69 122.3(4) . . ?
 C47 C48 C65 121.7(3) . . ?
 C49 C48 C47 119.7(4) . . ?
 C49 C48 C65 118.5(3) . . ?
 C48 C49 H49 119.5 . . ?
 C50 C49 C48 121.1(3) . . ?
 C50 C49 H49 119.5 . . ?
 C45 C50 C51 108.4(3) . . ?
 C49 C50 C45 119.4(3) . . ?
 C49 C50 C51 132.2(3) . . ?
 C52 C51 C50 131.8(3) . . ?
 C52 C51 C56 119.9(3) . . ?
 C56 C51 C50 108.3(3) . . ?
 C51 C52 H52 119.4 . . ?
 C51 C52 C53 121.2(3) . . ?
 C53 C52 H52 119.4 . . ?
 C52 C53 C54 119.5(3) . . ?
 C52 C53 C57 117.9(3) . . ?
 C54 C53 C57 122.5(3) . . ?
 C53 C54 C55 119.0(3) . . ?
 C53 C54 C61 123.4(3) . . ?
 C55 C54 C61 117.6(3) . . ?
 C54 C55 H55 119.6 . . ?
 C56 C55 C54 120.8(3) . . ?
 C56 C55 H55 119.6 . . ?
 C51 C56 C44 111.4(3) . . ?
 C55 C56 C44 128.9(3) . . ?
 C55 C56 C51 119.7(3) . . ?
 C58 C57 C53 111.1(3) . . ?
 C58 C57 C59 107.6(4) . . ?
 C58 C57 C60 105.0(4) . . ?
 C59 C57 C53 109.3(3) . . ?
 C59 C57 C60 113.7(4) . . ?
 C60 C57 C53 110.0(4) . . ?
 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 . . ?
 C57 C59 H59A 109.5 . . ?
 C57 C59 H59B 109.5 . . ?
 C57 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C57 C60 H60A 108.7 . . ?
 C57 C60 H60B 108.7 . . ?
 H60A C60 H60B 107.6 . . ?
 C64 C60 C57 114.1(4) . . ?
 C64 C60 H60A 108.7 . . ?
 C64 C60 H60B 108.7 . . ?
 C54 C61 C64 109.2(4) . . ?
 C62 C61 C54 109.9(4) . . ?
 C62 C61 C64 112.8(4) . . ?
 C63 C61 C54 110.9(3) . . ?
 C63 C61 C62 108.4(5) . . ?
 C63 C61 C64 105.6(4) . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C60 C64 C61 115.1(5) . . ?
 C60 C64 H64A 108.5 . . ?
 C60 C64 H64B 108.5 . . ?
 C61 C64 H64A 108.5 . . ?
 C61 C64 H64B 108.5 . . ?
 H64A C64 H64B 107.5 . . ?
 C48 C65 C66 111.2(4) . . ?
 C48 C65 C67 107.6(4) . . ?
 C48 C65 C68 111.7(3) . . ?
 C66 C65 C67 109.2(4) . . ?
 C66 C65 C68 107.2(4) . . ?
 C67 C65 C68 109.9(4) . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C65 C68 H68A 109.1 . . ?
 C65 C68 H68B 109.1 . . ?
 H68A C68 H68B 107.9 . . ?
 C72 C68 C65 112.4(4) . . ?
 C72 C68 H68A 109.1 . . ?
 C72 C68 H68B 109.1 . . ?
 C47 C69 C70 107.6(3) . . ?
 C47 C69 C71 112.3(3) . . ?
 C47 C69 C72 110.9(3) . . ?
 C71 C69 C70 108.4(3) . . ?
 C72 C69 C70 110.2(3) . . ?
 C72 C69 C71 107.4(3) . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C69 C71 H71A 109.5 . . ?
 C69 C71 H71B 109.5 . . ?
 C69 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C68 C72 H72A 109.3 . . ?
 C68 C72 H72B 109.3 . . ?
 C69 C72 C68 111.6(4) . . ?
 C69 C72 H72A 109.3 . . ?
 C69 C72 H72B 109.3 . . ?
 H72A C72 H72B 108.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C1 C2 C3 178.3(3) . . . . ?
 N1 C1 C2 C44 -2.6(6) . . . . ?
 N1 C1 C6 C5 -177.0(3) . . . . ?
 N1 C1 C6 C15 1.0(6) . . . . ?
 C1 C2 C3 C4 -1.7(5) . . . . ?
 C1 C2 C3 C12 178.4(3) . . . . ?
 C1 C2 C44 C11 -176.5(3) . . . . ?
 C1 C2 C44 C45 -54.6(5) . . . . ?
 C1 C2 C44 C56 59.6(5) . . . . ?
 C1 C6 C15 C7 171.5(3) . . . . ?
 C1 C6 C15 C16 50.3(5) . . . . ?
 C1 C6 C15 C27 -65.3(5) . . . . ?
 C2 C1 C6 C5 0.4(5) . . . . ?
 C2 C1 C6 C15 178.4(3) . . . . ?
 C2 C3 C4 C5 1.1(5) . . . . ?
 C2 C3 C12 C11 -1.4(4) . . . . ?
 C2 C3 C12 C13 -120.8(4) . . . . ?
 C2 C3 C12 C14 117.2(3) . . . . ?
 C2 C44 C45 C46 -63.2(5) . . . . ?
 C2 C44 C45 C50 119.4(3) . . . . ?
 C2 C44 C56 C51 -119.7(3) . . . . ?
 C2 C44 C56 C55 63.2(5) . . . . ?
 C3 C2 C44 C11 2.7(4) . . . . ?
 C3 C2 C44 C45 124.6(3) . . . . ?
 C3 C2 C44 C56 -121.2(3) . . . . ?
 C3 C4 C5 C6 0.2(5) . . . . ?
 C3 C4 C5 C8 -177.0(3) . . . . ?
 C4 C3 C12 C11 178.7(3) . . . . ?
 C4 C3 C12 C13 59.3(5) . . . . ?
 C4 C3 C12 C14 -62.7(5) . . . . ?
 C4 C5 C6 C1 -1.0(5) . . . . ?
 C4 C5 C6 C15 -179.3(3) . . . . ?
 C4 C5 C8 C7 -169.7(4) . . . . ?
 C4 C5 C8 C9 -51.1(5) . . . . ?
 C4 C5 C8 C10 70.8(5) . . . . ?
 C5 C6 C15 C7 -10.3(4) . . . . ?
 C5 C6 C15 C16 -131.5(3) . . . . ?
 C5 C6 C15 C27 112.8(4) . . . . ?
 C6 C1 C2 C3 0.9(5) . . . . ?
 C6 C1 C2 C44 -180.0(3) . . . . ?
 C6 C5 C8 C7 12.9(4) . . . . ?
 C6 C5 C8 C9 131.4(4) . . . . ?
 C6 C5 C8 C10 -106.6(4) . . . . ?
 C6 C15 C16 C17 54.4(5) . . . . ?
 C6 C15 C16 C21 -125.5(3) . . . . ?
 C6 C15 C27 C22 129.3(3) . . . . ?
 C6 C15 C27 C26 -50.7(5) . . . . ?
 C7 C15 C16 C17 -61.4(5) . . . . ?
 C7 C15 C16 C21 118.6(3) . . . . ?
 C7 C15 C27 C22 -114.4(4) . . . . ?
 C7 C15 C27 C26 65.6(5) . . . . ?
 C8 C5 C6 C1 176.6(3) . . . . ?
 C8 C5 C6 C15 -1.7(4) . . . . ?
 C8 C7 C15 C6 18.3(4) . . . . ?
 C8 C7 C15 C16 142.3(3) . . . . ?
 C8 C7 C15 C27 -104.7(4) . . . . ?
 C11 C44 C45 C46 52.7(5) . . . . ?
 C11 C44 C45 C50 -124.7(3) . . . . ?
 C11 C44 C56 C51 123.1(3) . . . . ?
 C11 C44 C56 C55 -53.9(5) . . . . ?
 C12 C3 C4 C5 -179.0(3) . . . . ?
 C12 C11 C44 C2 -3.5(4) . . . . ?
 C12 C11 C44 C45 -125.8(3) . . . . ?
 C12 C11 C44 C56 119.9(3) . . . . ?
 C15 C7 C8 C5 -19.0(4) . . . . ?
 C15 C7 C8 C9 -138.5(3) . . . . ?
 C15 C7 C8 C10 100.2(4) . . . . ?
 C15 C16 C17 C18 -178.6(4) . . . . ?
 C15 C16 C21 C20 177.6(3) . . . . ?
 C15 C16 C21 C22 -0.6(4) . . . . ?
 C16 C15 C27 C22 5.1(4) . . . . ?
 C16 C15 C27 C26 -174.9(4) . . . . ?
 C16 C17 C18 C19 1.5(5) . . . . ?
 C16 C17 C18 C40 -179.9(3) . . . . ?
 C16 C21 C22 C23 -178.4(4) . . . . ?
 C16 C21 C22 C27 4.0(4) . . . . ?
 C17 C16 C21 C20 -2.4(5) . . . . ?
 C17 C16 C21 C22 179.4(3) . . . . ?
 C17 C18 C19 C20 -3.4(5) . . . . ?
 C17 C18 C19 C36 175.8(4) . . . . ?
 C17 C18 C40 C41 -67.5(5) . . . . ?
 C17 C18 C40 C42 52.0(5) . . . . ?
 C17 C18 C40 C43 170.4(4) . . . . ?
 C18 C19 C20 C21 2.5(5) . . . . ?
 C18 C19 C36 C37 -131.4(4) . . . . ?
 C18 C19 C36 C38 108.9(4) . . . . ?
 C18 C19 C36 C39 -14.3(5) . . . . ?
 C18 C40 C43 C39 43.2(5) . . . . ?
 C19 C18 C40 C41 111.0(4) . . . . ?
 C19 C18 C40 C42 -129.5(4) . . . . ?
 C19 C18 C40 C43 -11.1(5) . . . . ?
 C19 C20 C21 C16 0.4(5) . . . . ?
 C19 C20 C21 C22 178.1(4) . . . . ?
 C19 C36 C39 C43 46.0(5) . . . . ?
 C20 C19 C36 C37 47.8(5) . . . . ?
 C20 C19 C36 C38 -71.8(5) . . . . ?
 C20 C19 C36 C39 165.0(4) . . . . ?
 C20 C21 C22 C23 3.7(7) . . . . ?
 C20 C21 C22 C27 -173.9(4) . . . . ?
 C21 C16 C17 C18 1.4(5) . . . . ?
 C21 C22 C23 C24 -176.3(4) . . . . ?
 C21 C22 C27 C15 -5.8(4) . . . . ?
 C21 C22 C27 C26 174.2(3) . . . . ?
 C22 C23 C24 C25 1.3(6) . . . . ?
 C22 C23 C24 C28 -178.0(4) . . . . ?
 C23 C22 C27 C15 176.2(3) . . . . ?
 C23 C22 C27 C26 -3.8(5) . . . . ?
 C23 C24 C25 C26 -0.9(5) . . . . ?
 C23 C24 C25 C32 176.1(4) . . . . ?
 C23 C24 C28 C29 -47.9(5) . . . . ?
 C23 C24 C28 C30 72.7(5) . . . . ?
 C23 C24 C28 C31 -164.4(4) . . . . ?
 C24 C25 C26 C27 -1.9(6) . . . . ?
 C24 C25 C32 C33 -105.7(5) . . . . ?
 C24 C25 C32 C34 136.0(4) . . . . ?
 C24 C25 C32 C35 18.9(6) . . . . ?
 C24 C28 C31 C35 -45.7(7) . . . . ?
 C25 C24 C28 C29 132.8(4) . . . . ?
 C25 C24 C28 C30 -106.6(5) . . . . ?
 C25 C24 C28 C31 16.4(6) . . . . ?
 C25 C26 C27 C15 -175.7(4) . . . . ?
 C25 C26 C27 C22 4.3(6) . . . . ?
 C25 C32 C35 C31 -46.2(7) . . . . ?
 C26 C25 C32 C33 71.3(5) . . . . ?
 C26 C25 C32 C34 -47.0(5) . . . . ?
 C26 C25 C32 C35 -164.1(4) . . . . ?
 C27 C15 C16 C17 177.3(4) . . . . ?
 C27 C15 C16 C21 -2.6(4) . . . . ?
 C27 C22 C23 C24 1.0(5) . . . . ?
 C28 C24 C25 C26 178.3(4) . . . . ?
 C28 C24 C25 C32 -4.7(6) . . . . ?
 C28 C31 C35 C32 62.8(7) . . . . ?
 C29 C28 C31 C35 -166.0(5) . . . . ?
 C30 C28 C31 C35 76.3(6) . . . . ?
 C32 C25 C26 C27 -179.0(4) . . . . ?
 C33 C32 C35 C31 74.6(7) . . . . ?
 C34 C32 C35 C31 -168.3(5) . . . . ?
 C36 C19 C20 C21 -176.8(3) . . . . ?
 C36 C39 C43 C40 -63.4(6) . . . . ?
 C37 C36 C39 C43 165.7(4) . . . . ?
 C38 C36 C39 C43 -77.4(5) . . . . ?
 C40 C18 C19 C20 178.1(3) . . . . ?
 C40 C18 C19 C36 -2.7(6) . . . . ?
 C41 C40 C43 C39 -77.3(5) . . . . ?
 C42 C40 C43 C39 163.5(4) . . . . ?
 C44 C2 C3 C4 179.1(3) . . . . ?
 C44 C2 C3 C12 -0.9(4) . . . . ?
 C44 C11 C12 C3 3.1(4) . . . . ?
 C44 C11 C12 C13 122.1(3) . . . . ?
 C44 C11 C12 C14 -115.6(3) . . . . ?
 C44 C45 C46 C47 -178.2(3) . . . . ?
 C44 C45 C50 C49 -179.0(3) . . . . ?
 C44 C45 C50 C51 2.1(4) . . . . ?
 C45 C44 C56 C51 1.8(4) . . . . ?
 C45 C44 C56 C55 -175.2(3) . . . . ?
 C45 C46 C47 C48 -1.9(5) . . . . ?
 C45 C46 C47 C69 174.3(3) . . . . ?
 C45 C50 C51 C52 175.2(4) . . . . ?
 C45 C50 C51 C56 -0.8(4) . . . . ?
 C46 C45 C50 C49 3.3(5) . . . . ?
 C46 C45 C50 C51 -175.6(3) . . . . ?
 C46 C47 C48 C49 2.6(5) . . . . ?
 C46 C47 C48 C65 -173.6(4) . . . . ?
 C46 C47 C69 C70 -80.6(4) . . . . ?
 C46 C47 C69 C71 38.6(5) . . . . ?
 C46 C47 C69 C72 158.9(4) . . . . ?
 C47 C48 C49 C50 -0.3(6) . . . . ?
 C47 C48 C65 C66 -139.0(4) . . . . ?
 C47 C48 C65 C67 101.4(4) . . . . ?
 C47 C48 C65 C68 -19.2(6) . . . . ?
 C47 C69 C72 C68 49.9(5) . . . . ?
 C48 C47 C69 C70 95.5(4) . . . . ?
 C48 C47 C69 C71 -145.4(4) . . . . ?
 C48 C47 C69 C72 -25.1(5) . . . . ?
 C48 C49 C50 C45 -2.6(5) . . . . ?
 C48 C49 C50 C51 175.9(4) . . . . ?
 C48 C65 C68 C72 44.3(5) . . . . ?
 C49 C48 C65 C66 44.8(5) . . . . ?
 C49 C48 C65 C67 -74.8(5) . . . . ?
 C49 C48 C65 C68 164.5(4) . . . . ?
 C49 C50 C51 C52 -3.5(7) . . . . ?
 C49 C50 C51 C56 -179.5(4) . . . . ?
 C50 C45 C46 C47 -1.0(5) . . . . ?
 C50 C51 C52 C53 -175.4(4) . . . . ?
 C50 C51 C56 C44 -0.7(4) . . . . ?
 C50 C51 C56 C55 176.6(3) . . . . ?
 C51 C52 C53 C54 0.2(6) . . . . ?
 C51 C52 C53 C57 178.2(3) . . . . ?
 C52 C51 C56 C44 -177.3(3) . . . . ?
 C52 C51 C56 C55 0.0(5) . . . . ?
 C52 C53 C54 C55 -1.0(6) . . . . ?
 C52 C53 C54 C61 177.5(3) . . . . ?
 C52 C53 C57 C58 -47.4(5) . . . . ?
 C52 C53 C57 C59 71.2(5) . . . . ?
 C52 C53 C57 C60 -163.3(4) . . . . ?
 C53 C54 C55 C56 1.3(6) . . . . ?
 C53 C54 C61 C62 -111.7(5) . . . . ?
 C53 C54 C61 C63 128.5(5) . . . . ?
 C53 C54 C61 C64 12.5(6) . . . . ?
 C53 C57 C60 C64 -44.4(7) . . . . ?
 C54 C53 C57 C58 130.6(4) . . . . ?
 C54 C53 C57 C59 -110.9(5) . . . . ?
 C54 C53 C57 C60 14.7(6) . . . . ?
 C54 C55 C56 C44 176.0(3) . . . . ?
 C54 C55 C56 C51 -0.8(5) . . . . ?
 C54 C61 C64 C60 -42.6(7) . . . . ?
 C55 C54 C61 C62 66.8(5) . . . . ?
 C55 C54 C61 C63 -53.0(5) . . . . ?
 C55 C54 C61 C64 -168.9(4) . . . . ?
 C56 C44 C45 C46 175.0(3) . . . . ?
 C56 C44 C45 C50 -2.3(4) . . . . ?
 C56 C51 C52 C53 0.3(5) . . . . ?
 C57 C53 C54 C55 -178.9(3) . . . . ?
 C57 C53 C54 C61 -0.4(6) . . . . ?
 C57 C60 C64 C61 61.6(7) . . . . ?
 C58 C57 C60 C64 -164.1(5) . . . . ?
 C59 C57 C60 C64 78.5(6) . . . . ?
 C61 C54 C55 C56 -177.3(3) . . . . ?
 C62 C61 C64 C60 79.8(6) . . . . ?
 C63 C61 C64 C60 -161.9(5) . . . . ?
 C65 C48 C49 C50 176.0(4) . . . . ?
 C65 C68 C72 C69 -62.2(5) . . . . ?
 C66 C65 C68 C72 166.4(4) . . . . ?
 C67 C65 C68 C72 -75.0(5) . . . . ?
 C69 C47 C48 C49 -173.5(3) . . . . ?
 C69 C47 C48 C65 10.3(6) . . . . ?
 C70 C69 C72 C68 -69.1(4) . . . . ?
 C71 C69 C72 C68 173.0(4) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.091 0.041 0.682 66.6 0.0 ?
 2 -0.825 0.250 0.000 672.0 77.3 '1.5 C6H14'
 3 0.091 0.541 0.818 66.6 0.0 ?
 4 -0.318 0.750 0.500 672.0 76.2 '1.5 C6H14'
 5 0.409 0.459 0.318 66.6 0.0 ?
 6 0.591 -0.041 0.182 66.6 0.0 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2

_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  1.279
_oxdiff_exptl_absorpt_empirical_full_min  0.796


data_4
_audit_creation_date               2024-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C75 H98 N P'
_chemical_formula_sum              'C75 H98 N P'
_chemical_formula_weight           1044.51
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHNP
_chemical_oxdiff_usercomment       CHNP
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'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     13.9886(2)
_cell_length_b                     15.0489(2)
_cell_length_c                     17.0157(2)
_cell_angle_alpha                  111.1420(10)
_cell_angle_beta                   94.3650(10)
_cell_angle_gamma                  100.7980(10)
_cell_volume                       3241.15(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      28073
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        77.4970
_cell_measurement_theta_min        2.8100
_shelx_estimated_absorpt_T_max     0.924
_shelx_estimated_absorpt_T_min     0.889
_exptl_absorpt_coefficient_mu      0.670
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82365
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.070
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1140
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.16
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0294
_diffrn_reflns_av_unetI/netI       0.0270
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.981
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              54732
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.981
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           77.991
_diffrn_reflns_theta_min           2.819
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     94.00 174.00   0.50    0.40    --  113.75  61.00 150.00  160
  2  ω    -36.00  20.00   0.50    0.10    --   43.01 -19.00 120.00  112
  3  ω    -35.00  11.00   0.50    0.10    --   43.01 -19.00-120.00   92
  4  ω    -33.00  10.00   0.50    0.10    --   43.01 -19.00-180.00   86
  5  ω     23.00 116.00   0.50    0.10    --   43.01  57.00-150.00  186
  6  ω    118.00 148.00   0.50    0.40    --  113.75  45.00  60.00   60
  7  ω    136.00 174.00   0.50    0.40    --  113.75  45.00  90.00   76
  8  ω    108.00 134.00   0.50    0.40    --  113.75  45.00  90.00   52
  9  ω     92.00 146.00   0.50    0.40    --  113.75  45.00 120.00  108
 10  ω     71.00 105.00   0.50    0.40    --  113.75  15.00  30.00   68
 11  ω    114.00 142.00   0.50    0.40    --  113.75  15.00  30.00   56
 12  ω     63.00 125.00   0.50    0.40    --  113.75  15.00 -30.00  124
 13  ω    133.00 173.00   0.50    0.40    --  113.75  45.00 -90.00   80
 14  ω     98.00 164.00   0.50    0.40    --  113.75  45.00-120.00  132
 15  ω    121.00 148.00   0.50    0.40    --  113.75  45.00-180.00   54
 16  ω    148.00 173.00   0.50    0.40    --  113.75  15.00-150.00   50
 17  ω     78.00 104.00   0.50    0.40    --  113.75  15.00-150.00   52
 18  ω    129.00 175.00   0.50    0.40    --  113.75  15.00 -30.00   92
 19  ω     77.00 135.00   0.50    0.40    --  113.75 125.00 150.00  116
 20  ω     88.00 132.00   0.50    0.40    --  113.75 131.00  -9.00   88
 21  ω     67.00  92.00   0.50    0.10    --   43.01 140.00 164.00   50
 22  ω    119.00 144.00   0.50    0.40    --  113.75 140.00 164.00   50
 23  ω    142.00 174.00   0.50    0.40    --  113.75 125.00 150.00   64
 24  ω     43.00  68.00   0.50    0.40    --  113.75 -61.00 120.00   50
 25  ω     54.00 102.00   0.50    0.40    --  113.75 -77.00 150.00   96
 26  ω     48.00  94.00   0.50    0.40    --  113.75 -77.00  60.00   92
 27  ω     42.00  68.00   0.50    0.40    --  113.75 -61.00   0.00   52
 28  ω     44.00  95.00   0.50    0.40    --  113.75 -77.00 -30.00  102
 29  ω     44.00  69.00   0.50    0.40    --  113.75 -77.00 -90.00   50
 30  ω     41.00  66.00   0.50    0.40    --  113.75 -61.00-120.00   50
 31  ω     43.00  68.00   0.50    0.40    --  113.75 -61.00-150.00   50
 32  ω     42.00  67.00   0.50    0.40    --  113.75 -61.00-180.00   50
 33  ω     41.00  89.00   0.50    0.40    --  113.75 -77.00 -60.00   96
 34  ω     42.00  68.00   0.50    0.40    --  113.75 -61.00 -30.00   52
 35  ω     42.00  67.00   0.50    0.40    --  113.75 -61.00 150.00   50
 36  ω     32.00  93.00   0.50    0.10    --   43.01-140.00 104.00  122
 37  ω     41.00 122.00   0.50    0.40    --  113.75-140.00 104.00  162
 38  ω     83.00 110.00   0.50    0.40    --  113.75-125.00  30.00   54
 39  ω     42.00 104.00   0.50    0.40    --  113.75-125.00 120.00  124
 40  ω     43.00  68.00   0.50    0.40    --  113.75-125.00  30.00   50
 41  ω     79.00 116.00   0.50    0.40    --  113.75-131.00 -81.00   74
 42  ω     84.00 111.00   0.50    0.40    --  113.75-125.00 -60.00   54
 43  ω     79.00 104.00   0.50    0.40    --  113.75 -95.00 -90.00   50
 44  ω     41.00 104.00   0.50    0.40    --  113.75 -95.00 -60.00  126
 45  ω     48.00  74.00   0.50    0.40    --  113.75 -95.00 -90.00   52
 46  ω     42.00  75.00   0.50    0.40    --  113.75-125.00-120.00   66
 47  ω     54.00 105.00   0.50    0.40    --  113.75 -95.00-120.00  102
 48  ω     21.00  52.00   0.50    0.10    --   43.01-131.00 -81.00   62
 49  ω     80.00 105.00   0.50    0.40    --  113.75 -95.00  60.00   50
 50  ω     51.00 102.00   0.50    0.40    --  113.75 -95.00 120.00  102
 51  ω     40.00 105.00   0.50    0.40    --  113.75 -95.00 150.00  130
 52  ω    -27.00  36.00   0.50    0.10    --  -43.01  19.00   0.00  126
 53  ω    -53.00 -22.00   0.50    0.40    --  -97.00  45.00 120.00   62
 54  ω    -49.00 -21.00   0.50    0.40    --  -97.00  45.00 -30.00   56
 55  ω    -49.00 -24.00   0.50    0.40    --  -97.00  45.00 -60.00   50
 56  ω    -54.00 -26.00   0.50    0.40    --  -97.00  45.00-180.00   56
 57  ω   -172.00-137.00   0.50    0.40    --  -97.00 -45.00 -30.00   70
 58  ω   -114.00 -72.00   0.50    0.40    --  -97.00-140.00 104.00   84
 59  ω   -148.00-123.00   0.50    0.40    --  -97.00-131.00 -81.00   50
 60  ω   -116.00 -14.00   0.50    0.10    --  -43.01 -77.00 -90.00  204
 61  ω   -107.00 -80.00   0.50    0.40    --  -97.00 106.00 -48.45   54
 62  ω    -75.00 -49.00   0.50    0.40    --  -97.00 137.00  68.30   52
 63  ω   -120.00 -90.00   0.50    0.40    --  -97.00 137.00  68.30   60
 64  ω   -116.00 -37.00   0.50    0.40    --  -97.00 131.00  -9.00  158
 65  ω    -97.00 -26.00   0.50    0.10    --  -43.01 131.00  -9.00  142
 66  ω   -124.00 -82.00   0.50    0.40    --  -97.00 142.00 141.51   84
 67  ω   -101.00 -76.00   0.50    0.40    --  -97.00 140.00 164.00   50
 68  ω    -92.00 -67.00   0.50    0.10    --  -43.01 140.00 164.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0865527000
_diffrn_orient_matrix_UB_12        0.0706207000
_diffrn_orient_matrix_UB_13        0.0689195000
_diffrn_orient_matrix_UB_21        0.0620096000
_diffrn_orient_matrix_UB_22        0.0048917000
_diffrn_orient_matrix_UB_23        -0.0700035000
_diffrn_orient_matrix_UB_31        -0.0393710000
_diffrn_orient_matrix_UB_32        0.0878323000
_diffrn_orient_matrix_UB_33        -0.0031902000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12501
_reflns_number_total               13595
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction          'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.920
_refine_diff_density_min           -0.719
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.108
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       788
_refine_ls_number_reflns           13595
_refine_ls_number_restraints       176
_refine_ls_R_factor_all            0.0825
_refine_ls_R_factor_gt             0.0787
_refine_ls_restrained_S_all        1.117
_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)+(0.0487P)²+7.5669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2025
_refine_ls_wR_factor_ref           0.2043
_refine_special_details            ?
_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
 C71A-C68 \\sim C71B-C68 \\sim C69A-C68 \\sim C69B-C68
 with sigma of 0.005
 C71B-C66 \\sim C71A-C66
 with sigma of 0.005
 C66A-C71A \\sim C71B-C66
 with sigma of 0.005
 C66A-C64 \\sim C66-C64
 with sigma of 0.005
 C65A-C64 \\sim C65-C64 \\sim C67-C64 \\sim C66A-C64 \\sim C66-C64
 with sigma of 0.005
 P1-C75B \\sim P1-C75A \\sim P1-C73B \\sim P1-C73A \\sim P1-C74A \\sim P1-C74B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C66A \\sim C66 \\sim C65A \\sim C65 \\sim C67 \\sim C64: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C71B \\sim C71A \\sim C69B \\sim C69A \\sim C68 \\sim C70: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
P1: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C75B \\sim C75A \\sim C73A \\sim C73B \\sim C74B \\sim C74A \\sim P1: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C69B)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C71B)=Sof(H71A)=Sof(H71B)=1-FVAR(1)
 Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=FVAR(1)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=1-FVAR(2)
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=FVAR(2)
 Sof(C73B)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74B)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(C75B)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(3)
 Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C30(H30A,H30B), C34(H34A,H34B), C38(H38A,H38B),
 C42(H42A,H42B), C59(H59A,H59B), C63(H63A,H63B), C71B(H71A,H71B), C71A(H71C,
 H71D), C66(H66A,H66B), C66A(H66C,H66D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C20(H20), C23(H23), C26(H26), C45(H45), C48(H48), C51(H51),
 C54(H54)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C67(H67A,H67B,H67C), C69B(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C69A(H69D,H69E,H69F), C65(H65A,H65B,H65C), C65A(H65D,H65E,
 H65F), C73B(H73A,H73B,H73C), C74B(H74A,H74B,H74C), C75B(H75A,H75B,H75C),
 C73A(H73D,H73E,H73F), C75A(H75D,H75E,H75F), C74A(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 P1 P 0.36831(6) 0.33184(6) 0.81762(5) 0.02942(17) Uani 1 1 d D U . . .
 N1 N 0.36633(17) 0.23945(17) 0.73858(15) 0.0269(5) Uani 1 1 d . . . . .
 C1 C 0.37614(18) 0.20778(17) 0.65287(16) 0.0192(5) Uani 1 1 d . . . . .
 C2 C 0.29257(18) 0.16019(17) 0.58820(16) 0.0188(5) Uani 1 1 d . . . . .
 C3 C 0.30127(18) 0.12584(18) 0.50178(16) 0.0199(5) Uani 1 1 d . . . . .
 C4 C 0.39291(19) 0.13325(19) 0.47469(16) 0.0212(5) Uani 1 1 d . . . . .
 H4 H 0.398355 0.110719 0.415755 0.025 Uiso 1 1 calc R U . . .
 C5 C 0.47563(18) 0.17462(17) 0.53676(16) 0.0194(5) Uani 1 1 d . . . . .
 C6 C 0.46886(18) 0.21258(17) 0.62399(16) 0.0186(5) Uani 1 1 d . . . . .
 C7 C 0.13078(19) 0.07465(19) 0.50721(17) 0.0241(5) Uani 1 1 d . . . . .
 H7A H 0.110150 0.006087 0.502559 0.029 Uiso 1 1 calc R U . . .
 H7B H 0.071209 0.096498 0.494049 0.029 Uiso 1 1 calc R U . . .
 C8 C 0.20222(19) 0.08102(19) 0.44362(16) 0.0220(5) Uani 1 1 d . . . . .
 C9 C 0.1788(2) 0.1473(2) 0.39774(19) 0.0301(6) Uani 1 1 d . . . . .
 H9A H 0.181750 0.212860 0.439991 0.045 Uiso 1 1 calc R U . . .
 H9B H 0.112559 0.119736 0.364237 0.045 Uiso 1 1 calc R U . . .
 H9C H 0.227103 0.151623 0.359700 0.045 Uiso 1 1 calc R U . . .
 C10 C 0.1982(2) -0.0212(2) 0.37697(18) 0.0298(6) Uani 1 1 d . . . . .
 H10A H 0.246768 -0.016217 0.339292 0.045 Uiso 1 1 calc R U . . .
 H10B H 0.132122 -0.048761 0.343150 0.045 Uiso 1 1 calc R U . . .
 H10C H 0.213076 -0.063849 0.405896 0.045 Uiso 1 1 calc R U . . .
 C11 C 0.63781(19) 0.21137(19) 0.61039(17) 0.0230(5) Uani 1 1 d . . . . .
 H11A H 0.700501 0.259444 0.619021 0.028 Uiso 1 1 calc R U . . .
 H11B H 0.653254 0.153144 0.618026 0.028 Uiso 1 1 calc R U . . .
 C12 C 0.58149(19) 0.18176(18) 0.52002(17) 0.0215(5) Uani 1 1 d . . . . .
 C13 C 0.5976(2) 0.0834(2) 0.46060(18) 0.0261(6) Uani 1 1 d . . . . .
 H13A H 0.573819 0.032886 0.482727 0.039 Uiso 1 1 calc R U . . .
 H13B H 0.668081 0.088899 0.457610 0.039 Uiso 1 1 calc R U . . .
 H13C H 0.561351 0.065340 0.403428 0.039 Uiso 1 1 calc R U . . .
 C14 C 0.6132(2) 0.2569(2) 0.47961(19) 0.0276(6) Uani 1 1 d . . . . .
 H14A H 0.572496 0.235927 0.423781 0.041 Uiso 1 1 calc R U . . .
 H14B H 0.682596 0.261514 0.472517 0.041 Uiso 1 1 calc R U . . .
 H14C H 0.604699 0.321031 0.516791 0.041 Uiso 1 1 calc R U . . .
 C15 C 0.57116(18) 0.25763(18) 0.67661(16) 0.0202(5) Uani 1 1 d . . . . .
 C16 C 0.59875(19) 0.23905(19) 0.75683(16) 0.0217(5) Uani 1 1 d . . . . .
 C17 C 0.5791(2) 0.15332(19) 0.77080(17) 0.0240(5) Uani 1 1 d . . . . .
 H17 H 0.538627 0.095856 0.727706 0.029 Uiso 1 1 calc R U . . .
 C18 C 0.6182(2) 0.1494(2) 0.84792(18) 0.0264(6) Uani 1 1 d . . . . .
 C19 C 0.6808(2) 0.2348(2) 0.91071(18) 0.0297(6) Uani 1 1 d . . . . .
 C20 C 0.7004(2) 0.3212(2) 0.89530(18) 0.0300(6) Uani 1 1 d . . . . .
 H20 H 0.743519 0.378326 0.936563 0.036 Uiso 1 1 calc R U . . .
 C21 C 0.6575(2) 0.32419(19) 0.82053(17) 0.0246(5) Uani 1 1 d . . . . .
 C22 C 0.65625(19) 0.40679(19) 0.79366(18) 0.0244(5) Uani 1 1 d . . . . .
 C23 C 0.6927(2) 0.5070(2) 0.83643(18) 0.0275(6) Uani 1 1 d . . . . .
 H23 H 0.729207 0.531662 0.892284 0.033 Uiso 1 1 calc R U . . .
 C24 C 0.6762(2) 0.57251(19) 0.79812(19) 0.0272(6) Uani 1 1 d . . . . .
 C25 C 0.6205(2) 0.53584(19) 0.71638(19) 0.0259(6) Uani 1 1 d . . . . .
 C26 C 0.58290(19) 0.43344(19) 0.67447(17) 0.0233(5) Uani 1 1 d . . . . .
 H26 H 0.544203 0.408208 0.619474 0.028 Uiso 1 1 calc R U . . .
 C27 C 0.5866(2) 0.0545(2) 0.86295(19) 0.0330(6) Uani 1 1 d . . . . .
 C28 C 0.5838(4) -0.0358(2) 0.7840(2) 0.0547(11) Uani 1 1 d . . . . .
 H28A H 0.534320 -0.039810 0.738127 0.082 Uiso 1 1 calc R U . . .
 H28B H 0.566719 -0.094428 0.797282 0.082 Uiso 1 1 calc R U . . .
 H28C H 0.648683 -0.031315 0.765649 0.082 Uiso 1 1 calc R U . . .
 C29 C 0.4827(3) 0.0504(3) 0.8877(3) 0.0508(9) Uani 1 1 d . . . . .
 H29A H 0.484360 0.107928 0.939202 0.076 Uiso 1 1 calc R U . . .
 H29B H 0.460888 -0.009179 0.898841 0.076 Uiso 1 1 calc R U . . .
 H29C H 0.436879 0.049726 0.840927 0.076 Uiso 1 1 calc R U . . .
 C30 C 0.6587(3) 0.0534(3) 0.9350(2) 0.0503(9) Uani 1 1 d . . . . .
 H30A H 0.630370 -0.001734 0.951200 0.060 Uiso 1 1 calc R U . . .
 H30B H 0.720875 0.041671 0.913518 0.060 Uiso 1 1 calc R U . . .
 C31 C 0.7304(3) 0.2363(2) 0.9955(2) 0.0416(8) Uani 1 1 d . . . . .
 C32 C 0.8405(3) 0.2423(3) 0.9918(3) 0.0602(11) Uani 1 1 d . . . . .
 H32A H 0.848876 0.183708 0.945724 0.090 Uiso 1 1 calc R U . . .
 H32B H 0.873668 0.246530 1.046268 0.090 Uiso 1 1 calc R U . . .
 H32C H 0.869233 0.300614 0.980981 0.090 Uiso 1 1 calc R U . . .
 C33 C 0.7192(4) 0.3259(3) 1.0709(2) 0.0562(10) Uani 1 1 d . . . . .
 H33A H 0.755012 0.385738 1.065981 0.084 Uiso 1 1 calc R U . . .
 H33B H 0.746088 0.322715 1.124471 0.084 Uiso 1 1 calc R U . . .
 H33C H 0.649226 0.326644 1.070554 0.084 Uiso 1 1 calc R U . . .
 C34 C 0.6815(3) 0.1458(3) 1.0123(2) 0.0522(10) Uani 1 1 d . . . . .
 H34A H 0.725780 0.138570 1.056699 0.063 Uiso 1 1 calc R U . . .
 H34B H 0.619605 0.156533 1.034797 0.063 Uiso 1 1 calc R U . . .
 C35 C 0.5993(2) 0.6005(2) 0.6687(2) 0.0335(7) Uani 1 1 d . . . . .
 C36 C 0.4894(3) 0.5750(3) 0.6327(3) 0.0658(13) Uani 1 1 d . . . . .
 H36A H 0.470983 0.507927 0.589828 0.099 Uiso 1 1 calc R U . . .
 H36B H 0.476581 0.620538 0.606285 0.099 Uiso 1 1 calc R U . . .
 H36C H 0.450482 0.580208 0.679021 0.099 Uiso 1 1 calc R U . . .
 C37 C 0.6596(4) 0.5854(3) 0.5957(3) 0.0605(12) Uani 1 1 d . . . . .
 H37A H 0.729793 0.601312 0.618624 0.091 Uiso 1 1 calc R U . . .
 H37B H 0.647871 0.628275 0.565963 0.091 Uiso 1 1 calc R U . . .
 H37C H 0.639754 0.516987 0.555574 0.091 Uiso 1 1 calc R U . . .
 C38 C 0.6240(3) 0.7082(2) 0.7284(3) 0.0510(9) Uani 1 1 d . . . . .
 H38A H 0.628410 0.748910 0.693651 0.061 Uiso 1 1 calc R U . . .
 H38B H 0.569475 0.721158 0.761612 0.061 Uiso 1 1 calc R U . . .
 C39 C 0.7192(2) 0.6830(2) 0.8481(2) 0.0333(7) Uani 1 1 d . . . . .
 C40 C 0.6615(3) 0.7201(3) 0.9207(3) 0.0563(11) Uani 1 1 d . . . . .
 H40A H 0.591429 0.704971 0.897699 0.084 Uiso 1 1 calc R U . . .
 H40B H 0.685589 0.791106 0.950382 0.084 Uiso 1 1 calc R U . . .
 H40C H 0.670402 0.688117 0.960871 0.084 Uiso 1 1 calc R U . . .
 C41 C 0.8274(3) 0.7024(2) 0.8847(3) 0.0539(10) Uani 1 1 d . . . . .
 H41A H 0.832911 0.675432 0.928875 0.081 Uiso 1 1 calc R U . . .
 H41B H 0.855592 0.773196 0.909624 0.081 Uiso 1 1 calc R U . . .
 H41C H 0.863279 0.671229 0.839025 0.081 Uiso 1 1 calc R U . . .
 C42 C 0.7163(3) 0.7381(2) 0.7878(3) 0.0504(9) Uani 1 1 d . . . . .
 H42A H 0.727991 0.809039 0.822606 0.060 Uiso 1 1 calc R U . . .
 H42B H 0.771056 0.728326 0.754310 0.060 Uiso 1 1 calc R U . . .
 C43 C 0.18476(18) 0.14198(18) 0.60016(16) 0.0204(5) Uani 1 1 d . . . . .
 C44 C 0.14360(18) 0.23292(19) 0.63617(17) 0.0217(5) Uani 1 1 d . . . . .
 C45 C 0.15639(19) 0.31517(19) 0.61631(18) 0.0241(5) Uani 1 1 d . . . . .
 H45 H 0.200560 0.322448 0.578149 0.029 Uiso 1 1 calc R U . . .
 C46 C 0.10490(19) 0.38837(19) 0.65180(18) 0.0252(5) Uani 1 1 d . . . . .
 C47 C 0.0418(2) 0.3787(2) 0.71009(19) 0.0273(6) Uani 1 1 d . . . . .
 C48 C 0.0307(2) 0.2956(2) 0.73098(18) 0.0268(6) Uani 1 1 d . . . . .
 H48 H -0.012425 0.288151 0.769827 0.032 Uiso 1 1 calc R U . . .
 C49 C 0.08214(19) 0.22438(19) 0.69537(17) 0.0232(5) Uani 1 1 d . . . . .
 C50 C 0.09068(19) 0.13650(19) 0.71134(17) 0.0228(5) Uani 1 1 d . . . . .
 C51 C 0.0516(2) 0.0989(2) 0.76856(17) 0.0250(5) Uani 1 1 d . . . . .
 H51 H 0.010067 0.131369 0.804913 0.030 Uiso 1 1 calc R U . . .
 C52 C 0.0729(2) 0.0135(2) 0.77309(17) 0.0251(5) Uani 1 1 d . . . . .
 C53 C 0.1310(2) -0.03656(19) 0.71679(18) 0.0261(6) Uani 1 1 d . . . . .
 C54 C 0.1731(2) 0.00495(19) 0.66157(18) 0.0249(5) Uani 1 1 d . . . . .
 H54 H 0.214925 -0.026808 0.625115 0.030 Uiso 1 1 calc R U . . .
 C55 C 0.15434(19) 0.09059(18) 0.65979(17) 0.0218(5) Uani 1 1 d . . . . .
 C56 C 0.1217(2) 0.4770(2) 0.6253(2) 0.0298(6) Uani 1 1 d . . . . .
 C57 C 0.1148(3) 0.4437(2) 0.5283(2) 0.0422(8) Uani 1 1 d . . . . .
 H57A H 0.169262 0.412728 0.509829 0.063 Uiso 1 1 calc R U . . .
 H57B H 0.118808 0.500571 0.512327 0.063 Uiso 1 1 calc R U . . .
 H57C H 0.051940 0.396601 0.500615 0.063 Uiso 1 1 calc R U . . .
 C58 C 0.2243(2) 0.5417(2) 0.6667(2) 0.0391(7) Uani 1 1 d . . . . .
 H58A H 0.228926 0.565911 0.728905 0.059 Uiso 1 1 calc R U . . .
 H58B H 0.235975 0.597356 0.648776 0.059 Uiso 1 1 calc R U . . .
 H58C H 0.273930 0.503479 0.648918 0.059 Uiso 1 1 calc R U . . .
 C59 C 0.0422(3) 0.5349(2) 0.6520(2) 0.0424(8) Uani 1 1 d . . . . .
 H59A H 0.062663 0.599362 0.647528 0.051 Uiso 1 1 calc R U . . .
 H59B H -0.020087 0.499203 0.612083 0.051 Uiso 1 1 calc R U . . .
 C60 C -0.0188(2) 0.4539(2) 0.7500(2) 0.0343(7) Uani 1 1 d . . . . .
 C61 C -0.1260(2) 0.4115(3) 0.7040(3) 0.0472(9) Uani 1 1 d . . . . .
 H61A H -0.127443 0.395943 0.642752 0.071 Uiso 1 1 calc R U . . .
 H61B H -0.165355 0.459725 0.726727 0.071 Uiso 1 1 calc R U . . .
 H61C H -0.153270 0.351748 0.713206 0.071 Uiso 1 1 calc R U . . .
 C62 C -0.0178(3) 0.4756(3) 0.8451(2) 0.0467(8) Uani 1 1 d . . . . .
 H62A H -0.053596 0.417315 0.852432 0.070 Uiso 1 1 calc R U . . .
 H62B H -0.049588 0.529936 0.870022 0.070 Uiso 1 1 calc R U . . .
 H62C H 0.050470 0.493580 0.873784 0.070 Uiso 1 1 calc R U . . .
 C63 C 0.0241(3) 0.5507(2) 0.7413(3) 0.0448(8) Uani 1 1 d . . . . .
 H63A H -0.022241 0.594205 0.757241 0.054 Uiso 1 1 calc R U . . .
 H63B H 0.086859 0.583515 0.781053 0.054 Uiso 1 1 calc R U . . .
 C64 C 0.03517(19) -0.0178(2) 0.84357(18) 0.0351(6) Uani 1 1 d D U . . .
 C67 C -0.0768(2) -0.0371(3) 0.8358(2) 0.0401(7) Uani 1 1 d D U . . .
 H67A H -0.098764 0.019494 0.831905 0.060 Uiso 1 1 calc R U . . .
 H67B H -0.097148 -0.047851 0.886178 0.060 Uiso 1 1 calc R U . . .
 H67C H -0.106482 -0.095361 0.784476 0.060 Uiso 1 1 calc R U . . .
 C68 C 0.1474(2) -0.1367(2) 0.7095(2) 0.0365(6) Uani 1 1 d D U . . .
 C69B C 0.2564(3) -0.1263(6) 0.7427(4) 0.0420(12) Uani 0.704(11) 1 d D U P A
 2
 H69A H 0.298773 -0.100513 0.708909 0.063 Uiso 0.704(11) 1 calc R U P A 2
 H69B H 0.267038 -0.190604 0.737676 0.063 Uiso 0.704(11) 1 calc R U P A 2
 H69C H 0.272597 -0.081330 0.802709 0.063 Uiso 0.704(11) 1 calc R U P A 2
 C70 C 0.1154(3) -0.2089(2) 0.6171(2) 0.0386(7) Uani 1 1 d . U . . .
 H70A H 0.045845 -0.213219 0.599212 0.058 Uiso 1 1 calc R U . . .
 H70B H 0.124201 -0.273586 0.612478 0.058 Uiso 1 1 calc R U . . .
 H70C H 0.155591 -0.186198 0.580319 0.058 Uiso 1 1 calc R U . . .
 C71B C 0.0751(5) -0.1754(3) 0.7617(3) 0.0369(9) Uani 0.704(11) 1 d D U P A 2
 H71A H 0.006942 -0.194157 0.730850 0.044 Uiso 0.704(11) 1 calc R U P A 2
 H71B H 0.091397 -0.234728 0.766381 0.044 Uiso 0.704(11) 1 calc R U P A 2
 C72 C 0.60122(19) 0.36988(18) 0.71170(17) 0.0221(5) Uani 1 1 d . . . . .
 C71A C 0.1161(10) -0.1740(9) 0.7798(7) 0.0365(11) Uani 0.296(11) 1 d D U P A
 1
 H71C H 0.096194 -0.246457 0.756653 0.044 Uiso 0.296(11) 1 calc R U P A 1
 H71D H 0.170706 -0.151731 0.828057 0.044 Uiso 0.296(11) 1 calc R U P A 1
 C69A C 0.2585(5) -0.1381(14) 0.7156(11) 0.0410(18) Uani 0.296(11) 1 d D U P A
 1
 H69D H 0.285367 -0.122712 0.669274 0.061 Uiso 0.296(11) 1 calc R U P A 1
 H69E H 0.266085 -0.203185 0.710763 0.061 Uiso 0.296(11) 1 calc R U P A 1
 H69F H 0.294015 -0.089186 0.770626 0.061 Uiso 0.296(11) 1 calc R U P A 1
 C66 C 0.0800(3) -0.0996(3) 0.8506(3) 0.0364(9) Uani 0.749(6) 1 d D U P A 2
 H66A H 0.149458 -0.072792 0.878906 0.044 Uiso 0.749(6) 1 calc R U P A 2
 H66B H 0.043337 -0.130309 0.885297 0.044 Uiso 0.749(6) 1 calc R U P A 2
 C65 C 0.0719(3) 0.0717(3) 0.9296(2) 0.0367(11) Uani 0.749(6) 1 d D U P A 2
 H65A H 0.143586 0.094449 0.936502 0.055 Uiso 0.749(6) 1 calc R U P A 2
 H65B H 0.054911 0.052328 0.976858 0.055 Uiso 0.749(6) 1 calc R U P A 2
 H65C H 0.040409 0.124602 0.929560 0.055 Uiso 0.749(6) 1 calc R U P A 2
 C66A C 0.0295(9) -0.1295(4) 0.8078(8) 0.0401(19) Uani 0.251(6) 1 d D U P A 1
 H66C H 0.006531 -0.153454 0.851697 0.048 Uiso 0.251(6) 1 calc R U P A 1
 H66D H -0.023837 -0.159165 0.757975 0.048 Uiso 0.251(6) 1 calc R U P A 1
 C65A C 0.1096(8) 0.0153(10) 0.9250(6) 0.037(2) Uani 0.251(6) 1 d D U P A 1
 H65D H 0.175557 0.012649 0.910076 0.055 Uiso 0.251(6) 1 calc R U P A 1
 H65E H 0.091560 -0.028097 0.955415 0.055 Uiso 0.251(6) 1 calc R U P A 1
 H65F H 0.109225 0.082569 0.961603 0.055 Uiso 0.251(6) 1 calc R U P A 1
 C73B C 0.2560(6) 0.3215(10) 0.8633(9) 0.051(3) Uani 0.65(2) 1 d D U P B 2
 H73A H 0.202498 0.328268 0.826774 0.076 Uiso 0.65(2) 1 calc R U P B 2
 H73B H 0.265935 0.373241 0.920298 0.076 Uiso 0.65(2) 1 calc R U P B 2
 H73C H 0.238786 0.257376 0.867565 0.076 Uiso 0.65(2) 1 calc R U P B 2
 C74B C 0.4508(9) 0.3382(10) 0.9076(7) 0.042(2) Uani 0.65(2) 1 d D U P B 2
 H74A H 0.432769 0.277181 0.917203 0.064 Uiso 0.65(2) 1 calc R U P B 2
 H74B H 0.445664 0.393392 0.958627 0.064 Uiso 0.65(2) 1 calc R U P B 2
 H74C H 0.518642 0.347408 0.895801 0.064 Uiso 0.65(2) 1 calc R U P B 2
 C75B C 0.4072(8) 0.4511(4) 0.8120(6) 0.0414(18) Uani 0.65(2) 1 d D U P B 2
 H75A H 0.476265 0.461458 0.803335 0.062 Uiso 0.65(2) 1 calc R U P B 2
 H75B H 0.400390 0.502099 0.865311 0.062 Uiso 0.65(2) 1 calc R U P B 2
 H75C H 0.366019 0.454122 0.764187 0.062 Uiso 0.65(2) 1 calc R U P B 2
 C73A C 0.2553(11) 0.3491(15) 0.8598(17) 0.037(3) Uani 0.35(2) 1 d D U P B 1
 H73D H 0.211006 0.361795 0.819730 0.056 Uiso 0.35(2) 1 calc R U P B 1
 H73E H 0.270293 0.404847 0.914760 0.056 Uiso 0.35(2) 1 calc R U P B 1
 H73F H 0.223308 0.289858 0.867882 0.056 Uiso 0.35(2) 1 calc R U P B 1
 C75A C 0.3645(17) 0.4397(8) 0.7948(9) 0.045(3) Uani 0.35(2) 1 d D U P B 1
 H75D H 0.420644 0.454157 0.766718 0.067 Uiso 0.35(2) 1 calc R U P B 1
 H75E H 0.367803 0.495452 0.848191 0.067 Uiso 0.35(2) 1 calc R U P B 1
 H75F H 0.302972 0.427991 0.757111 0.067 Uiso 0.35(2) 1 calc R U P B 1
 C74A C 0.4630(16) 0.3648(16) 0.9083(12) 0.037(3) Uani 0.35(2) 1 d D U P B 1
 H74D H 0.473937 0.305352 0.915004 0.056 Uiso 0.35(2) 1 calc R U P B 1
 H74E H 0.442117 0.406387 0.959906 0.056 Uiso 0.35(2) 1 calc R U P B 1
 H74F H 0.524366 0.400635 0.898955 0.056 Uiso 0.35(2) 1 calc R U P B 1


_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_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 P1 N1 1.541(2) . ?
 P1 C73B 1.811(4) . ?
 P1 C74B 1.808(4) . ?
 P1 C75B 1.815(4) . ?
 P1 C73A 1.810(4) . ?
 P1 C75A 1.809(4) . ?
 P1 C74A 1.808(4) . ?
 N1 C1 1.388(3) . ?
 C1 C2 1.419(3) . ?
 C1 C6 1.420(3) . ?
 C2 C3 1.395(4) . ?
 C2 C43 1.524(3) . ?
 C3 C4 1.394(4) . ?
 C3 C8 1.521(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.383(4) . ?
 C5 C6 1.403(4) . ?
 C5 C12 1.521(3) . ?
 C6 C15 1.521(3) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.543(4) . ?
 C7 C43 1.573(4) . ?
 C8 C9 1.535(4) . ?
 C8 C10 1.534(4) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.541(4) . ?
 C11 C15 1.569(4) . ?
 C12 C13 1.532(4) . ?
 C12 C14 1.538(3) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.525(3) . ?
 C15 C72 1.535(3) . ?
 C16 C17 1.376(4) . ?
 C16 C21 1.400(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.408(4) . ?
 C18 C19 1.416(4) . ?
 C18 C27 1.532(4) . ?
 C19 C20 1.398(4) . ?
 C19 C31 1.544(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.384(4) . ?
 C21 C22 1.474(4) . ?
 C22 C23 1.389(4) . ?
 C22 C72 1.401(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.405(4) . ?
 C24 C25 1.402(4) . ?
 C24 C39 1.542(4) . ?
 C25 C26 1.416(4) . ?
 C25 C35 1.528(4) . ?
 C26 H26 0.9500 . ?
 C26 C72 1.373(4) . ?
 C27 C28 1.519(5) . ?
 C27 C29 1.539(5) . ?
 C27 C30 1.534(4) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C34 1.489(5) . ?
 C31 C32 1.533(6) . ?
 C31 C33 1.534(5) . ?
 C31 C34 1.538(5) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9900 . ?
 C34 H34B 0.9900 . ?
 C35 C36 1.533(5) . ?
 C35 C37 1.528(5) . ?
 C35 C38 1.525(4) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C42 1.466(6) . ?
 C39 C40 1.520(5) . ?
 C39 C41 1.524(5) . ?
 C39 C42 1.538(5) . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C43 C44 1.524(4) . ?
 C43 C55 1.522(3) . ?
 C44 C45 1.381(4) . ?
 C44 C49 1.398(4) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.407(4) . ?
 C46 C47 1.405(4) . ?
 C46 C56 1.540(4) . ?
 C47 C48 1.404(4) . ?
 C47 C60 1.535(4) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.386(4) . ?
 C49 C50 1.466(4) . ?
 C50 C51 1.389(4) . ?
 C50 C55 1.397(4) . ?
 C51 H51 0.9500 . ?
 C51 C52 1.398(4) . ?
 C52 C53 1.405(4) . ?
 C52 C64 1.533(4) . ?
 C53 C54 1.410(4) . ?
 C53 C68 1.529(4) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.373(4) . ?
 C56 C57 1.532(4) . ?
 C56 C58 1.527(4) . ?
 C56 C59 1.536(4) . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C63 1.500(5) . ?
 C60 C61 1.539(4) . ?
 C60 C62 1.528(5) . ?
 C60 C63 1.532(4) . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9900 . ?
 C63 H63B 0.9900 . ?
 C64 C67 1.525(3) . ?
 C64 C66 1.519(3) . ?
 C64 C65 1.557(3) . ?
 C64 C66A 1.551(5) . ?
 C64 C65A 1.529(4) . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 C69B 1.545(4) . ?
 C68 C70 1.526(5) . ?
 C68 C71B 1.563(4) . ?
 C68 C71A 1.552(5) . ?
 C68 C69A 1.554(5) . ?
 C69B H69A 0.9800 . ?
 C69B H69B 0.9800 . ?
 C69B H69C 0.9800 . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71B H71A 0.9900 . ?
 C71B H71B 0.9900 . ?
 C71B C66 1.517(6) . ?
 C71A H71C 0.9900 . ?
 C71A H71D 0.9900 . ?
 C71A C66A 1.519(7) . ?
 C69A H69D 0.9800 . ?
 C69A H69E 0.9800 . ?
 C69A H69F 0.9800 . ?
 C66 H66A 0.9900 . ?
 C66 H66B 0.9900 . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C66A H66C 0.9900 . ?
 C66A H66D 0.9900 . ?
 C65A H65D 0.9800 . ?
 C65A H65E 0.9800 . ?
 C65A H65F 0.9800 . ?
 C73B H73A 0.9800 . ?
 C73B H73B 0.9800 . ?
 C73B H73C 0.9800 . ?
 C74B H74A 0.9800 . ?
 C74B H74B 0.9800 . ?
 C74B H74C 0.9800 . ?
 C75B H75A 0.9800 . ?
 C75B H75B 0.9800 . ?
 C75B H75C 0.9800 . ?
 C73A H73D 0.9800 . ?
 C73A H73E 0.9800 . ?
 C73A H73F 0.9800 . ?
 C75A H75D 0.9800 . ?
 C75A H75E 0.9800 . ?
 C75A H75F 0.9800 . ?
 C74A H74D 0.9800 . ?
 C74A H74E 0.9800 . ?
 C74A H74F 0.9800 . ?

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
 N1 P1 C73B 111.9(4) . . ?
 N1 P1 C74B 110.8(5) . . ?
 N1 P1 C75B 118.9(3) . . ?
 N1 P1 C73A 119.4(8) . . ?
 N1 P1 C75A 114.4(5) . . ?
 N1 P1 C74A 117.8(9) . . ?
 C73B P1 C75B 111.8(7) . . ?
 C74B P1 C73B 97.0(8) . . ?
 C74B P1 C75B 103.9(4) . . ?
 C75A P1 C73A 85.1(11) . . ?
 C74A P1 C73A 106.6(13) . . ?
 C74A P1 C75A 108.7(8) . . ?
 C1 N1 P1 142.7(2) . . ?
 N1 C1 C2 121.1(2) . . ?
 N1 C1 C6 123.1(2) . . ?
 C2 C1 C6 115.6(2) . . ?
 C1 C2 C43 127.2(2) . . ?
 C3 C2 C1 121.8(2) . . ?
 C3 C2 C43 110.9(2) . . ?
 C2 C3 C8 113.0(2) . . ?
 C4 C3 C2 121.6(2) . . ?
 C4 C3 C8 125.4(2) . . ?
 C3 C4 H4 121.2 . . ?
 C5 C4 C3 117.5(2) . . ?
 C5 C4 H4 121.2 . . ?
 C4 C5 C6 122.0(2) . . ?
 C4 C5 C12 125.2(2) . . ?
 C6 C5 C12 112.8(2) . . ?
 C1 C6 C15 128.5(2) . . ?
 C5 C6 C1 121.3(2) . . ?
 C5 C6 C15 110.2(2) . . ?
 H7A C7 H7B 108.3 . . ?
 C8 C7 H7A 109.9 . . ?
 C8 C7 H7B 109.9 . . ?
 C8 C7 C43 108.7(2) . . ?
 C43 C7 H7A 109.9 . . ?
 C43 C7 H7B 109.9 . . ?
 C3 C8 C7 102.2(2) . . ?
 C3 C8 C9 110.8(2) . . ?
 C3 C8 C10 112.2(2) . . ?
 C9 C8 C7 111.8(2) . . ?
 C10 C8 C7 110.6(2) . . ?
 C10 C8 C9 109.1(2) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 H11A C11 H11B 108.4 . . ?
 C12 C11 H11A 110.0 . . ?
 C12 C11 H11B 110.0 . . ?
 C12 C11 C15 108.3(2) . . ?
 C15 C11 H11A 110.0 . . ?
 C15 C11 H11B 110.0 . . ?
 C5 C12 C11 101.5(2) . . ?
 C5 C12 C13 112.1(2) . . ?
 C5 C12 C14 112.1(2) . . ?
 C13 C12 C11 110.3(2) . . ?
 C13 C12 C14 107.6(2) . . ?
 C14 C12 C11 113.2(2) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C6 C15 C11 101.6(2) . . ?
 C6 C15 C16 120.9(2) . . ?
 C6 C15 C72 115.1(2) . . ?
 C16 C15 C11 107.5(2) . . ?
 C16 C15 C72 100.5(2) . . ?
 C72 C15 C11 111.1(2) . . ?
 C17 C16 C15 129.6(2) . . ?
 C17 C16 C21 119.7(2) . . ?
 C21 C16 C15 110.6(2) . . ?
 C16 C17 H17 119.5 . . ?
 C16 C17 C18 121.1(2) . . ?
 C18 C17 H17 119.5 . . ?
 C17 C18 C19 119.0(2) . . ?
 C17 C18 C27 118.7(2) . . ?
 C19 C18 C27 122.3(2) . . ?
 C18 C19 C31 122.6(3) . . ?
 C20 C19 C18 119.2(3) . . ?
 C20 C19 C31 118.2(3) . . ?
 C19 C20 H20 119.7 . . ?
 C21 C20 C19 120.7(3) . . ?
 C21 C20 H20 119.7 . . ?
 C16 C21 C22 108.4(2) . . ?
 C20 C21 C16 120.3(2) . . ?
 C20 C21 C22 131.2(3) . . ?
 C23 C22 C21 131.7(3) . . ?
 C23 C22 C72 120.0(2) . . ?
 C72 C22 C21 108.2(2) . . ?
 C22 C23 H23 119.6 . . ?
 C22 C23 C24 120.8(3) . . ?
 C24 C23 H23 119.6 . . ?
 C23 C24 C39 118.7(3) . . ?
 C25 C24 C23 119.3(2) . . ?
 C25 C24 C39 122.0(3) . . ?
 C24 C25 C26 118.9(2) . . ?
 C24 C25 C35 123.4(2) . . ?
 C26 C25 C35 117.7(3) . . ?
 C25 C26 H26 119.3 . . ?
 C72 C26 C25 121.4(3) . . ?
 C72 C26 H26 119.3 . . ?
 C18 C27 C29 107.5(3) . . ?
 C18 C27 C30 110.3(3) . . ?
 C28 C27 C18 112.2(3) . . ?
 C28 C27 C29 109.2(3) . . ?
 C28 C27 C30 107.7(3) . . ?
 C30 C27 C29 110.0(3) . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C27 C30 H30A 108.9 . . ?
 C27 C30 H30B 108.9 . . ?
 H30A C30 H30B 107.7 . . ?
 C34 C30 C27 113.5(3) . . ?
 C34 C30 H30A 108.9 . . ?
 C34 C30 H30B 108.9 . . ?
 C32 C31 C19 108.4(3) . . ?
 C32 C31 C33 108.6(3) . . ?
 C32 C31 C34 111.6(3) . . ?
 C33 C31 C19 110.6(3) . . ?
 C33 C31 C34 106.4(3) . . ?
 C34 C31 C19 111.1(3) . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C30 C34 C31 113.5(3) . . ?
 C30 C34 H34A 108.9 . . ?
 C30 C34 H34B 108.9 . . ?
 C31 C34 H34A 108.9 . . ?
 C31 C34 H34B 108.9 . . ?
 H34A C34 H34B 107.7 . . ?
 C25 C35 C36 110.8(3) . . ?
 C25 C35 C37 109.1(3) . . ?
 C37 C35 C36 109.4(4) . . ?
 C38 C35 C25 111.2(3) . . ?
 C38 C35 C36 106.1(3) . . ?
 C38 C35 C37 110.2(3) . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C35 C37 H37A 109.5 . . ?
 C35 C37 H37B 109.5 . . ?
 C35 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C35 C38 H38A 108.8 . . ?
 C35 C38 H38B 108.8 . . ?
 H38A C38 H38B 107.7 . . ?
 C42 C38 C35 113.7(3) . . ?
 C42 C38 H38A 108.8 . . ?
 C42 C38 H38B 108.8 . . ?
 C40 C39 C24 109.1(3) . . ?
 C40 C39 C41 109.2(3) . . ?
 C40 C39 C42 111.7(3) . . ?
 C41 C39 C24 110.7(3) . . ?
 C41 C39 C42 106.0(3) . . ?
 C42 C39 C24 110.0(3) . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C38 C42 C39 114.8(3) . . ?
 C38 C42 H42A 108.6 . . ?
 C38 C42 H42B 108.6 . . ?
 C39 C42 H42A 108.6 . . ?
 C39 C42 H42B 108.6 . . ?
 H42A C42 H42B 107.5 . . ?
 C2 C43 C7 102.5(2) . . ?
 C2 C43 C44 115.9(2) . . ?
 C44 C43 C7 111.2(2) . . ?
 C55 C43 C2 118.3(2) . . ?
 C55 C43 C7 108.3(2) . . ?
 C55 C43 C44 100.7(2) . . ?
 C45 C44 C43 129.6(2) . . ?
 C45 C44 C49 119.5(2) . . ?
 C49 C44 C43 110.8(2) . . ?
 C44 C45 H45 119.5 . . ?
 C44 C45 C46 120.9(2) . . ?
 C46 C45 H45 119.5 . . ?
 C45 C46 C56 117.9(2) . . ?
 C47 C46 C45 119.4(2) . . ?
 C47 C46 C56 122.8(2) . . ?
 C46 C47 C60 122.7(3) . . ?
 C48 C47 C46 119.2(3) . . ?
 C48 C47 C60 118.1(3) . . ?
 C47 C48 H48 119.7 . . ?
 C49 C48 C47 120.5(3) . . ?
 C49 C48 H48 119.7 . . ?
 C44 C49 C50 108.0(2) . . ?
 C48 C49 C44 120.4(2) . . ?
 C48 C49 C50 131.6(2) . . ?
 C51 C50 C49 131.4(3) . . ?
 C51 C50 C55 119.8(2) . . ?
 C55 C50 C49 108.7(2) . . ?
 C50 C51 H51 119.7 . . ?
 C50 C51 C52 120.6(3) . . ?
 C52 C51 H51 119.7 . . ?
 C51 C52 C53 119.5(2) . . ?
 C51 C52 C64 117.4(2) . . ?
 C53 C52 C64 123.0(2) . . ?
 C52 C53 C54 118.9(2) . . ?
 C52 C53 C68 123.1(2) . . ?
 C54 C53 C68 117.9(3) . . ?
 C53 C54 H54 119.5 . . ?
 C55 C54 C53 120.9(3) . . ?
 C55 C54 H54 119.5 . . ?
 C50 C55 C43 110.6(2) . . ?
 C54 C55 C43 128.9(2) . . ?
 C54 C55 C50 120.1(2) . . ?
 C57 C56 C46 110.8(2) . . ?
 C57 C56 C59 107.4(3) . . ?
 C58 C56 C46 109.2(2) . . ?
 C58 C56 C57 108.5(3) . . ?
 C58 C56 C59 110.7(3) . . ?
 C59 C56 C46 110.1(2) . . ?
 C56 C57 H57A 109.5 . . ?
 C56 C57 H57B 109.5 . . ?
 C56 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C56 C58 H58A 109.5 . . ?
 C56 C58 H58B 109.5 . . ?
 C56 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C56 C59 H59A 109.0 . . ?
 C56 C59 H59B 109.0 . . ?
 H59A C59 H59B 107.8 . . ?
 C63 C59 C56 112.7(3) . . ?
 C63 C59 H59A 109.0 . . ?
 C63 C59 H59B 109.0 . . ?
 C47 C60 C61 108.2(3) . . ?
 C62 C60 C47 111.8(3) . . ?
 C62 C60 C61 108.7(3) . . ?
 C62 C60 C63 107.5(3) . . ?
 C63 C60 C47 110.0(2) . . ?
 C63 C60 C61 110.7(3) . . ?
 C60 C61 H61A 109.5 . . ?
 C60 C61 H61B 109.5 . . ?
 C60 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C60 C62 H62A 109.5 . . ?
 C60 C62 H62B 109.5 . . ?
 C60 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C59 C63 C60 111.7(3) . . ?
 C59 C63 H63A 109.3 . . ?
 C59 C63 H63B 109.3 . . ?
 C60 C63 H63A 109.3 . . ?
 C60 C63 H63B 109.3 . . ?
 H63A C63 H63B 107.9 . . ?
 C52 C64 C65 107.2(2) . . ?
 C52 C64 C66A 103.0(5) . . ?
 C67 C64 C52 112.1(2) . . ?
 C67 C64 C65 103.9(3) . . ?
 C67 C64 C66A 90.5(5) . . ?
 C67 C64 C65A 127.2(6) . . ?
 C66 C64 C52 110.8(3) . . ?
 C66 C64 C67 115.4(3) . . ?
 C66 C64 C65 106.8(3) . . ?
 C65A C64 C52 115.2(5) . . ?
 C65A C64 C66A 100.3(8) . . ?
 C64 C67 H67A 109.5 . . ?
 C64 C67 H67B 109.5 . . ?
 C64 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C53 C68 C69B 109.5(4) . . ?
 C53 C68 C71B 107.2(3) . . ?
 C53 C68 C71A 117.5(4) . . ?
 C53 C68 C69A 111.8(8) . . ?
 C69B C68 C71B 112.5(4) . . ?
 C70 C68 C53 109.3(2) . . ?
 C70 C68 C69B 112.6(4) . . ?
 C70 C68 C71B 105.6(3) . . ?
 C70 C68 C71A 116.9(6) . . ?
 C70 C68 C69A 97.4(7) . . ?
 C71A C68 C69A 101.7(8) . . ?
 C68 C69B H69A 109.5 . . ?
 C68 C69B H69B 109.5 . . ?
 C68 C69B H69C 109.5 . . ?
 H69A C69B H69B 109.5 . . ?
 H69A C69B H69C 109.5 . . ?
 H69B C69B H69C 109.5 . . ?
 C68 C70 H70A 109.5 . . ?
 C68 C70 H70B 109.5 . . ?
 C68 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C68 C71B H71A 109.2 . . ?
 C68 C71B H71B 109.2 . . ?
 H71A C71B H71B 107.9 . . ?
 C66 C71B C68 112.2(3) . . ?
 C66 C71B H71A 109.2 . . ?
 C66 C71B H71B 109.2 . . ?
 C22 C72 C15 110.7(2) . . ?
 C26 C72 C15 129.7(2) . . ?
 C26 C72 C22 119.6(2) . . ?
 C68 C71A H71C 110.9 . . ?
 C68 C71A H71D 110.9 . . ?
 H71C C71A H71D 108.9 . . ?
 C66A C71A C68 104.3(7) . . ?
 C66A C71A H71C 110.9 . . ?
 C66A C71A H71D 110.9 . . ?
 C68 C69A H69D 109.5 . . ?
 C68 C69A H69E 109.5 . . ?
 C68 C69A H69F 109.5 . . ?
 H69D C69A H69E 109.5 . . ?
 H69D C69A H69F 109.5 . . ?
 H69E C69A H69F 109.5 . . ?
 C64 C66 H66A 109.9 . . ?
 C64 C66 H66B 109.9 . . ?
 C71B C66 C64 109.0(3) . . ?
 C71B C66 H66A 109.9 . . ?
 C71B C66 H66B 109.9 . . ?
 H66A C66 H66B 108.3 . . ?
 C64 C65 H65A 109.5 . . ?
 C64 C65 H65B 109.5 . . ?
 C64 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C64 C66A H66C 106.4 . . ?
 C64 C66A H66D 106.4 . . ?
 C71A C66A C64 123.8(8) . . ?
 C71A C66A H66C 106.4 . . ?
 C71A C66A H66D 106.4 . . ?
 H66C C66A H66D 106.5 . . ?
 C64 C65A H65D 109.5 . . ?
 C64 C65A H65E 109.5 . . ?
 C64 C65A H65F 109.5 . . ?
 H65D C65A H65E 109.5 . . ?
 H65D C65A H65F 109.5 . . ?
 H65E C65A H65F 109.5 . . ?
 P1 C73B H73A 109.5 . . ?
 P1 C73B H73B 109.5 . . ?
 P1 C73B H73C 109.5 . . ?
 H73A C73B H73B 109.5 . . ?
 H73A C73B H73C 109.5 . . ?
 H73B C73B H73C 109.5 . . ?
 P1 C74B H74A 109.5 . . ?
 P1 C74B H74B 109.5 . . ?
 P1 C74B H74C 109.5 . . ?
 H74A C74B H74B 109.5 . . ?
 H74A C74B H74C 109.5 . . ?
 H74B C74B H74C 109.5 . . ?
 P1 C75B H75A 109.5 . . ?
 P1 C75B H75B 109.5 . . ?
 P1 C75B H75C 109.5 . . ?
 H75A C75B H75B 109.5 . . ?
 H75A C75B H75C 109.5 . . ?
 H75B C75B H75C 109.5 . . ?
 P1 C73A H73D 109.5 . . ?
 P1 C73A H73E 109.5 . . ?
 P1 C73A H73F 109.5 . . ?
 H73D C73A H73E 109.5 . . ?
 H73D C73A H73F 109.5 . . ?
 H73E C73A H73F 109.5 . . ?
 P1 C75A H75D 109.5 . . ?
 P1 C75A H75E 109.5 . . ?
 P1 C75A H75F 109.5 . . ?
 H75D C75A H75E 109.5 . . ?
 H75D C75A H75F 109.5 . . ?
 H75E C75A H75F 109.5 . . ?
 P1 C74A H74D 109.5 . . ?
 P1 C74A H74E 109.5 . . ?
 P1 C74A H74F 109.5 . . ?
 H74D C74A H74E 109.5 . . ?
 H74D C74A H74F 109.5 . . ?
 H74E C74A H74F 109.5 . . ?

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
 P1 N1 C1 C2 -104.4(3) . . . . ?
 P1 N1 C1 C6 81.3(4) . . . . ?
 N1 C1 C2 C3 -178.5(2) . . . . ?
 N1 C1 C2 C43 3.6(4) . . . . ?
 N1 C1 C6 C5 176.3(2) . . . . ?
 N1 C1 C6 C15 -5.0(4) . . . . ?
 C1 C2 C3 C4 2.5(4) . . . . ?
 C1 C2 C3 C8 -177.7(2) . . . . ?
 C1 C2 C43 C7 -172.5(2) . . . . ?
 C1 C2 C43 C44 66.3(3) . . . . ?
 C1 C2 C43 C55 -53.4(3) . . . . ?
 C1 C6 C15 C11 163.9(2) . . . . ?
 C1 C6 C15 C16 45.2(4) . . . . ?
 C1 C6 C15 C72 -75.9(3) . . . . ?
 C2 C1 C6 C5 1.6(3) . . . . ?
 C2 C1 C6 C15 -179.6(2) . . . . ?
 C2 C3 C4 C5 1.1(4) . . . . ?
 C2 C3 C8 C7 -10.4(3) . . . . ?
 C2 C3 C8 C9 108.8(3) . . . . ?
 C2 C3 C8 C10 -128.9(2) . . . . ?
 C2 C43 C44 C45 42.8(4) . . . . ?
 C2 C43 C44 C49 -139.6(2) . . . . ?
 C2 C43 C55 C50 136.7(2) . . . . ?
 C2 C43 C55 C54 -50.5(4) . . . . ?
 C3 C2 C43 C7 9.4(3) . . . . ?
 C3 C2 C43 C44 -111.8(2) . . . . ?
 C3 C2 C43 C55 128.4(2) . . . . ?
 C3 C4 C5 C6 -3.1(4) . . . . ?
 C3 C4 C5 C12 175.0(2) . . . . ?
 C4 C3 C8 C7 169.4(2) . . . . ?
 C4 C3 C8 C9 -71.3(3) . . . . ?
 C4 C3 C8 C10 50.9(3) . . . . ?
 C4 C5 C6 C1 1.8(4) . . . . ?
 C4 C5 C6 C15 -177.2(2) . . . . ?
 C4 C5 C12 C11 -167.7(2) . . . . ?
 C4 C5 C12 C13 -50.0(3) . . . . ?
 C4 C5 C12 C14 71.2(3) . . . . ?
 C5 C6 C15 C11 -17.2(2) . . . . ?
 C5 C6 C15 C16 -136.0(2) . . . . ?
 C5 C6 C15 C72 103.0(2) . . . . ?
 C6 C1 C2 C3 -3.7(3) . . . . ?
 C6 C1 C2 C43 178.4(2) . . . . ?
 C6 C5 C12 C11 10.6(3) . . . . ?
 C6 C5 C12 C13 128.3(2) . . . . ?
 C6 C5 C12 C14 -110.6(2) . . . . ?
 C6 C15 C16 C17 43.2(4) . . . . ?
 C6 C15 C16 C21 -141.1(2) . . . . ?
 C6 C15 C72 C22 142.7(2) . . . . ?
 C6 C15 C72 C26 -38.2(4) . . . . ?
 C7 C43 C44 C45 -73.7(3) . . . . ?
 C7 C43 C44 C49 104.0(2) . . . . ?
 C7 C43 C55 C50 -107.4(2) . . . . ?
 C7 C43 C55 C54 65.4(3) . . . . ?
 C8 C3 C4 C5 -178.8(2) . . . . ?
 C8 C7 C43 C2 -15.9(3) . . . . ?
 C8 C7 C43 C44 108.6(2) . . . . ?
 C8 C7 C43 C55 -141.7(2) . . . . ?
 C11 C15 C16 C17 -72.6(3) . . . . ?
 C11 C15 C16 C21 103.1(2) . . . . ?
 C11 C15 C72 C22 -102.5(3) . . . . ?
 C11 C15 C72 C26 76.6(3) . . . . ?
 C12 C5 C6 C1 -176.5(2) . . . . ?
 C12 C5 C6 C15 4.5(3) . . . . ?
 C12 C11 C15 C6 23.8(2) . . . . ?
 C12 C11 C15 C16 151.8(2) . . . . ?
 C12 C11 C15 C72 -99.1(2) . . . . ?
 C15 C11 C12 C5 -21.2(2) . . . . ?
 C15 C11 C12 C13 -140.2(2) . . . . ?
 C15 C11 C12 C14 99.2(2) . . . . ?
 C15 C16 C17 C18 174.7(3) . . . . ?
 C15 C16 C21 C20 -172.6(3) . . . . ?
 C15 C16 C21 C22 10.8(3) . . . . ?
 C16 C15 C72 C22 11.1(3) . . . . ?
 C16 C15 C72 C26 -169.8(3) . . . . ?
 C16 C17 C18 C19 -1.8(4) . . . . ?
 C16 C17 C18 C27 174.7(3) . . . . ?
 C16 C21 C22 C23 172.0(3) . . . . ?
 C16 C21 C22 C72 -3.3(3) . . . . ?
 C17 C16 C21 C20 3.6(4) . . . . ?
 C17 C16 C21 C22 -172.9(2) . . . . ?
 C17 C18 C19 C20 1.4(4) . . . . ?
 C17 C18 C19 C31 -177.4(3) . . . . ?
 C17 C18 C27 C28 42.6(4) . . . . ?
 C17 C18 C27 C29 -77.5(3) . . . . ?
 C17 C18 C27 C30 162.6(3) . . . . ?
 C18 C19 C20 C21 1.5(5) . . . . ?
 C18 C19 C31 C32 107.3(4) . . . . ?
 C18 C19 C31 C33 -133.7(3) . . . . ?
 C18 C19 C31 C34 -15.7(5) . . . . ?
 C18 C27 C30 C34 47.8(4) . . . . ?
 C19 C18 C27 C28 -141.0(3) . . . . ?
 C19 C18 C27 C29 98.9(3) . . . . ?
 C19 C18 C27 C30 -21.0(4) . . . . ?
 C19 C20 C21 C16 -4.0(4) . . . . ?
 C19 C20 C21 C22 171.7(3) . . . . ?
 C19 C31 C34 C30 42.2(5) . . . . ?
 C20 C19 C31 C32 -71.5(4) . . . . ?
 C20 C19 C31 C33 47.5(4) . . . . ?
 C20 C19 C31 C34 165.4(3) . . . . ?
 C20 C21 C22 C23 -4.1(5) . . . . ?
 C20 C21 C22 C72 -179.4(3) . . . . ?
 C21 C16 C17 C18 -0.7(4) . . . . ?
 C21 C22 C23 C24 -175.7(3) . . . . ?
 C21 C22 C72 C15 -5.4(3) . . . . ?
 C21 C22 C72 C26 175.4(2) . . . . ?
 C22 C23 C24 C25 1.3(4) . . . . ?
 C22 C23 C24 C39 -179.4(3) . . . . ?
 C23 C22 C72 C15 178.6(2) . . . . ?
 C23 C22 C72 C26 -0.6(4) . . . . ?
 C23 C24 C25 C26 -0.4(4) . . . . ?
 C23 C24 C25 C35 -179.3(3) . . . . ?
 C23 C24 C39 C40 -71.6(4) . . . . ?
 C23 C24 C39 C41 48.6(4) . . . . ?
 C23 C24 C39 C42 165.5(3) . . . . ?
 C24 C25 C26 C72 -1.0(4) . . . . ?
 C24 C25 C35 C36 -131.6(3) . . . . ?
 C24 C25 C35 C37 107.9(3) . . . . ?
 C24 C25 C35 C38 -13.8(4) . . . . ?
 C24 C39 C42 C38 44.2(4) . . . . ?
 C25 C24 C39 C40 107.6(4) . . . . ?
 C25 C24 C39 C41 -132.2(3) . . . . ?
 C25 C24 C39 C42 -15.3(4) . . . . ?
 C25 C26 C72 C15 -177.5(3) . . . . ?
 C25 C26 C72 C22 1.5(4) . . . . ?
 C25 C35 C38 C42 42.0(4) . . . . ?
 C26 C25 C35 C36 49.5(4) . . . . ?
 C26 C25 C35 C37 -71.0(4) . . . . ?
 C26 C25 C35 C38 167.3(3) . . . . ?
 C27 C18 C19 C20 -175.0(3) . . . . ?
 C27 C18 C19 C31 6.2(5) . . . . ?
 C27 C30 C34 C31 -61.2(5) . . . . ?
 C28 C27 C30 C34 170.5(3) . . . . ?
 C29 C27 C30 C34 -70.7(4) . . . . ?
 C31 C19 C20 C21 -179.7(3) . . . . ?
 C32 C31 C34 C30 -79.0(4) . . . . ?
 C33 C31 C34 C30 162.7(3) . . . . ?
 C35 C25 C26 C72 177.9(3) . . . . ?
 C35 C38 C42 C39 -60.2(5) . . . . ?
 C36 C35 C38 C42 162.6(3) . . . . ?
 C37 C35 C38 C42 -79.0(4) . . . . ?
 C39 C24 C25 C26 -179.6(3) . . . . ?
 C39 C24 C25 C35 1.5(4) . . . . ?
 C40 C39 C42 C38 -77.1(4) . . . . ?
 C41 C39 C42 C38 164.0(3) . . . . ?
 C43 C2 C3 C4 -179.3(2) . . . . ?
 C43 C2 C3 C8 0.5(3) . . . . ?
 C43 C7 C8 C3 16.0(3) . . . . ?
 C43 C7 C8 C9 -102.6(2) . . . . ?
 C43 C7 C8 C10 135.7(2) . . . . ?
 C43 C44 C45 C46 174.5(3) . . . . ?
 C43 C44 C49 C48 -174.9(2) . . . . ?
 C43 C44 C49 C50 8.3(3) . . . . ?
 C44 C43 C55 C50 9.3(3) . . . . ?
 C44 C43 C55 C54 -177.8(3) . . . . ?
 C44 C45 C46 C47 1.8(4) . . . . ?
 C44 C45 C46 C56 -178.9(2) . . . . ?
 C44 C49 C50 C51 174.6(3) . . . . ?
 C44 C49 C50 C55 -2.0(3) . . . . ?
 C45 C44 C49 C48 3.0(4) . . . . ?
 C45 C44 C49 C50 -173.8(2) . . . . ?
 C45 C46 C47 C48 -0.7(4) . . . . ?
 C45 C46 C47 C60 -178.5(3) . . . . ?
 C45 C46 C56 C57 47.4(4) . . . . ?
 C45 C46 C56 C58 -72.1(3) . . . . ?
 C45 C46 C56 C59 166.1(3) . . . . ?
 C46 C47 C48 C49 0.7(4) . . . . ?
 C46 C47 C60 C61 102.6(3) . . . . ?
 C46 C47 C60 C62 -137.8(3) . . . . ?
 C46 C47 C60 C63 -18.5(4) . . . . ?
 C46 C56 C59 C63 45.1(4) . . . . ?
 C47 C46 C56 C57 -133.4(3) . . . . ?
 C47 C46 C56 C58 107.1(3) . . . . ?
 C47 C46 C56 C59 -14.7(4) . . . . ?
 C47 C48 C49 C44 -1.9(4) . . . . ?
 C47 C48 C49 C50 174.0(3) . . . . ?
 C47 C60 C63 C59 48.5(4) . . . . ?
 C48 C47 C60 C61 -75.3(4) . . . . ?
 C48 C47 C60 C62 44.3(4) . . . . ?
 C48 C47 C60 C63 163.6(3) . . . . ?
 C48 C49 C50 C51 -1.7(5) . . . . ?
 C48 C49 C50 C55 -178.3(3) . . . . ?
 C49 C44 C45 C46 -3.0(4) . . . . ?
 C49 C50 C51 C52 -178.3(3) . . . . ?
 C49 C50 C55 C43 -5.1(3) . . . . ?
 C49 C50 C55 C54 -178.6(2) . . . . ?
 C50 C51 C52 C53 -2.6(4) . . . . ?
 C50 C51 C52 C64 174.3(2) . . . . ?
 C51 C50 C55 C43 177.9(2) . . . . ?
 C51 C50 C55 C54 4.3(4) . . . . ?
 C51 C52 C53 C54 5.1(4) . . . . ?
 C51 C52 C53 C68 -172.1(3) . . . . ?
 C51 C52 C64 C67 60.1(3) . . . . ?
 C51 C52 C64 C66 -169.4(3) . . . . ?
 C51 C52 C64 C65 -53.2(3) . . . . ?
 C51 C52 C64 C66A 156.1(6) . . . . ?
 C51 C52 C64 C65A -95.7(7) . . . . ?
 C52 C53 C54 C55 -2.9(4) . . . . ?
 C52 C53 C68 C69B -112.6(4) . . . . ?
 C52 C53 C68 C70 123.6(3) . . . . ?
 C52 C53 C68 C71B 9.7(4) . . . . ?
 C52 C53 C68 C71A -12.7(8) . . . . ?
 C52 C53 C68 C69A -129.8(7) . . . . ?
 C52 C64 C66 C71B -45.4(4) . . . . ?
 C52 C64 C66A C71A 55.5(11) . . . . ?
 C53 C52 C64 C67 -123.1(3) . . . . ?
 C53 C52 C64 C66 7.4(4) . . . . ?
 C53 C52 C64 C65 123.6(3) . . . . ?
 C53 C52 C64 C66A -27.1(6) . . . . ?
 C53 C52 C64 C65A 81.1(7) . . . . ?
 C53 C54 C55 C43 -174.1(3) . . . . ?
 C53 C54 C55 C50 -1.8(4) . . . . ?
 C53 C68 C71B C66 -49.5(5) . . . . ?
 C53 C68 C71A C66A 30.7(11) . . . . ?
 C54 C53 C68 C69B 70.1(4) . . . . ?
 C54 C53 C68 C70 -53.6(3) . . . . ?
 C54 C53 C68 C71B -167.6(3) . . . . ?
 C54 C53 C68 C71A 170.1(7) . . . . ?
 C54 C53 C68 C69A 53.0(8) . . . . ?
 C55 C43 C44 C45 171.7(3) . . . . ?
 C55 C43 C44 C49 -10.6(3) . . . . ?
 C55 C50 C51 C52 -2.1(4) . . . . ?
 C56 C46 C47 C48 -179.9(3) . . . . ?
 C56 C46 C47 C60 2.3(4) . . . . ?
 C56 C59 C63 C60 -65.0(4) . . . . ?
 C57 C56 C59 C63 165.9(3) . . . . ?
 C58 C56 C59 C63 -75.8(3) . . . . ?
 C60 C47 C48 C49 178.7(3) . . . . ?
 C61 C60 C63 C59 -71.0(4) . . . . ?
 C62 C60 C63 C59 170.4(3) . . . . ?
 C64 C52 C53 C54 -171.7(2) . . . . ?
 C64 C52 C53 C68 11.1(4) . . . . ?
 C67 C64 C66 C71B 83.3(4) . . . . ?
 C67 C64 C66A C71A 168.4(10) . . . . ?
 C68 C53 C54 C55 174.5(3) . . . . ?
 C68 C71B C66 C64 70.3(5) . . . . ?
 C68 C71A C66A C64 -58.1(14) . . . . ?
 C69B C68 C71B C66 70.9(6) . . . . ?
 C70 C68 C71B C66 -165.9(4) . . . . ?
 C70 C68 C71A C66A -102.3(8) . . . . ?
 C72 C15 C16 C17 171.1(3) . . . . ?
 C72 C15 C16 C21 -13.2(3) . . . . ?
 C72 C22 C23 C24 -0.8(4) . . . . ?
 C69A C68 C71A C66A 153.1(11) . . . . ?
 C65 C64 C66 C71B -161.8(3) . . . . ?
 C65A C64 C66A C71A -63.6(12) . . . . ?
 C73B P1 N1 C1 124.3(7) . . . . ?
 C74B P1 N1 C1 -128.6(6) . . . . ?
 C75B P1 N1 C1 -8.4(6) . . . . ?
 C73A P1 N1 C1 111.2(10) . . . . ?
 C75A P1 N1 C1 12.7(9) . . . . ?
 C74A P1 N1 C1 -116.9(10) . . . . ?


_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  1.596
_oxdiff_exptl_absorpt_empirical_full_min  0.710


data_5
_audit_creation_date               2024-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C80 H97 N, C3 H3'
_chemical_formula_sum              'C83 H100 N'
_chemical_formula_weight           1111.63
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHN
_chemical_oxdiff_usercomment       CHN
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     14.0778(3)
_cell_length_b                     15.2117(3)
_cell_length_c                     17.8173(3)
_cell_angle_alpha                  111.887(2)
_cell_angle_beta                   95.649(2)
_cell_angle_gamma                  106.478(2)
_cell_volume                       3304.51(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      23612
_cell_measurement_temperature      100.01(10)
_cell_measurement_theta_max        77.4970
_cell_measurement_theta_min        3.2930
_shelx_estimated_absorpt_T_max     0.955
_shelx_estimated_absorpt_T_min     0.929
_exptl_absorpt_coefficient_mu      0.466
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.86782
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.117
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1210
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0366
_diffrn_reflns_av_unetI/netI       0.0347
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -16
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         21
_diffrn_reflns_limit_l_min         -21
_diffrn_reflns_number              45896
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          67.496
_diffrn_reflns_theta_max           67.496
_diffrn_reflns_theta_min           2.746
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.01(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -54.00 -29.00   0.50    0.05    --  -97.00  45.00 120.00   50
  2  ω    -25.00  32.00   0.50    0.05    --  -44.47  19.00 -30.00  114
  3  ω    -29.00  35.00   0.50    0.05    --  -44.47  19.00 -90.00  128
  4  ω     39.00  64.00   0.50    0.05    --   44.47-135.00 -94.00   50
  5  ω     79.00 104.00   0.50    0.05    --  112.00-135.00 -94.00   50
  6  ω     42.00  70.00   0.50    0.05    --  112.00-125.00 -60.00   56
  7  ω     58.00 112.00   0.50    0.05    --  112.00-125.00  30.00  108
  8  ω     77.00 103.00   0.50    0.05    --  112.00-135.00  84.00   52
  9  ω     80.00 105.00   0.50    0.05    --  112.00 -95.00 120.00   50
 10  ω     76.00 104.00   0.50    0.05    --  112.00 -95.00  90.00   56
 11  ω     40.00  65.00   0.50    0.05    --  112.00 -95.00  90.00   50
 12  ω     55.00 105.00   0.50    0.05    --  112.00 -95.00 150.00  100
 13  ω     39.00 102.00   0.50    0.05    --   44.47-135.00  84.00  126
 14  ω     40.00  65.00   0.50    0.05    --  112.00 -95.00  60.00   50
 15  ω     73.00  99.00   0.50    0.05    --  112.00 -95.00  60.00   52
 16  ω     43.00  74.00   0.50    0.05    --  112.00 -95.00 120.00   62
 17  ω     49.00 103.00   0.50    0.05    --  112.00 -95.00  30.00  108
 18  ω     45.00 105.00   0.50    0.05    --  112.00 -95.00 -60.00  120
 19  ω     44.00 106.00   0.50    0.05    --  112.00 -95.00-120.00  124
 20  ω     43.00 104.00   0.50    0.05    --  112.00 -95.00-150.00  122
 21  ω     70.00 106.00   0.50    0.05    --  112.00 -95.00 -90.00   72
 22  ω     39.00  92.00   0.50    0.05    --  112.00 -77.00 -60.00  106
 23  ω     39.00  64.00   0.50    0.05    --  112.00 -61.00-150.00   50
 24  ω     41.00  67.00   0.50    0.05    --  112.00 -61.00 -60.00   52
 25  ω     42.00  67.00   0.50    0.05    --  112.00 -61.00-120.00   50
 26  ω     42.00  68.00   0.50    0.05    --  112.00 -61.00 -30.00   52
 27  ω     39.00  64.00   0.50    0.05    --  112.00 -61.00  30.00   50
 28  ω     39.00  66.00   0.50    0.05    --  112.00 -61.00 120.00   54
 29  ω     41.00  67.00   0.50    0.05    --  112.00 -61.00 150.00   52
 30  ω     -9.00  38.00   0.50    0.05    --   44.47 -38.00  90.00   94
 31  ω    -33.00  23.00   0.50    0.05    --   44.47 -19.00  60.00  112
 32  ω     85.00 174.00   0.50    0.05    --  112.00  15.00  60.00  178
 33  ω     99.00 136.00   0.50    0.05    --  112.00  61.00 -30.00   74
 34  ω     96.00 122.00   0.50    0.05    --  112.00  45.00 -90.00   52
 35  ω    138.00 175.00   0.50    0.05    --  112.00  45.00 -90.00   74
 36  ω     96.00 175.00   0.50    0.05    --  112.00  45.00-150.00  158
 37  ω     19.00 117.00   0.50    0.05    --   44.47  77.00-180.00  196
 38  ω    103.00 130.00   0.50    0.05    --  112.00  30.00-180.00   54
 39  ω    135.00 166.00   0.50    0.05    --  112.00  30.00-180.00   62
 40  ω     87.00 156.00   0.50    0.05    --  112.00  15.00 -30.00  138
 41  ω    136.00 174.00   0.50    0.05    --  112.00  30.00 150.00   76
 42  ω     94.00 119.00   0.50    0.05    --  112.00  30.00 150.00   50
 43  ω     72.00 116.00   0.50    0.05    --   44.47 135.00 -29.00   88
 44  ω     87.00 157.00   0.50    0.05    --  112.00 125.00-150.00  140
 45  ω     98.00 123.00   0.50    0.05    --  112.00 135.00 -29.00   50
 46  ω     91.00 134.00   0.50    0.05    --  112.00 135.00 150.00   86
 47  ω     72.00 107.00   0.50    0.05    --   44.47 135.00 150.00   70
 48  ω   -101.00 -29.00   0.50    0.05    --  -44.47 135.00 -29.00  144
 49  ω    -97.00 -72.00   0.50    0.05    --  -97.00 135.00 -29.00   50
 50  ω   -123.00 -49.00   0.50    0.05    --  -97.00 141.00  58.07  148
 51  ω    -94.00 -60.00   0.50    0.05    --  -44.47 135.00 150.00   68
 52  ω   -118.00 -74.00   0.50    0.05    --  -97.00 135.00 150.00   88
 53  ω   -167.00 -78.00   0.50    0.05    --  -97.00 -61.00 150.00  178
 54  ω   -142.00-117.00   0.50    0.05    --  -97.00-135.00  84.00   50
 55  ω   -147.00-122.00   0.50    0.05    --  -97.00-135.00 -94.00   50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0874606000
_diffrn_orient_matrix_UB_12        0.0102047000
_diffrn_orient_matrix_UB_13        0.0443605000
_diffrn_orient_matrix_UB_21        -0.0761400000
_diffrn_orient_matrix_UB_22        -0.0500977000
_diffrn_orient_matrix_UB_23        -0.0848372000
_diffrn_orient_matrix_UB_31        -0.0173273000
_diffrn_orient_matrix_UB_32        -0.1045357000
_diffrn_orient_matrix_UB_33        0.0002376000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9842
_reflns_number_total               11912
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection         'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction          'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.468
_refine_diff_density_min           -0.322
_refine_diff_density_rms           0.053
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       885
_refine_ls_number_reflns           11912
_refine_ls_number_restraints       333
_refine_ls_R_factor_all            0.0681
_refine_ls_R_factor_gt             0.0577
_refine_ls_restrained_S_all        1.057
_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)+(0.0758P)²+2.8783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1624
_refine_ls_wR_factor_ref           0.1679
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 C31B-C28 \\sim C31A-C28 \\sim C30A-C28 \\sim C30B-C28 \\sim C29B-C28 \\sim
C29A-C28
 with sigma of 0.005
 C35B-C31B \\sim C35A-C31A
 with sigma of 0.005
 C35A-C32 \\sim C35B-C32 \\sim C33B-C32 \\sim C33A-C32 \\sim C34B-C32 \\sim
C34A-C32
 with sigma of 0.005
 C64-C61 \\sim C64A-C61 \\sim C62-C61 \\sim C62A-C61 \\sim C63-C61
 with sigma of 0.005
 C43-C39 \\sim C43A-C39A
 with sigma of 0.005
 C43-C40 \\sim C43A-C40
 with sigma of 0.005
 C39A-C36 \\sim C39-C36
 with sigma of 0.005
2. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C30B \\sim C30A \\sim C29B \\sim C29A \\sim C31B \\sim C31A \\sim C28: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C35A \\sim C35B \\sim C33B \\sim C33A \\sim C34B \\sim C34A \\sim C32: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C64 \\sim C64A \\sim C62 \\sim C62A \\sim C63 \\sim C61: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C60A \\sim C60 \\sim C59 \\sim C58 \\sim C57: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C43 \\sim C43A \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C39 \\sim C39A \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C29B)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30B)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31B)=Sof(H31A)=Sof(H31B)=1-FVAR(1)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=FVAR(1)
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35B)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(2)
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=Sof(C62A)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(3)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=FVAR(3)
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=1-FVAR(4)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C74(H74)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C31B(H31A,H31B), C35A(H35A,H35B), C39(H39A,H39B),
  C43(H43A,H43B), C60(H60A,H60B), C64(H64A,H64B), C68(H68A,H68B), C72(H72A,
 H72B), C73(H73A,H73B), C31A(H31C,H31D), C35B(H35C,H35D), C60A(H60C,H60D),
 C64A(H64C,H64D), C43A(H43C,H43D), C39A(H39C,H39D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C20(H20), C23(H23), C26(H26), C46(H46), C49(H49), C52(H52),
 C55(H55), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C01U(H01U),
 C020(H020), C021(H021)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C), C33B(H33A,H33B,H33C),
 C34B(H34A,H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C63(H63A,
 H63B,H63C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C30A(H30D,H30E,H30F), C29A(H29D,H29E,
 H29F), C34A(H34D,H34E,H34F), C33A(H33D,H33E,H33F), C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1 N 0.38183(12) 0.71374(12) 0.74929(10) 0.0227(3) Uani 1 1 d . U . . .
 C1 C 0.39464(14) 0.69395(13) 0.66574(12) 0.0195(4) Uani 1 1 d . U . . .
 C2 C 0.48984(14) 0.69926(13) 0.64482(12) 0.0183(4) Uani 1 1 d . U . . .
 C3 C 0.49777(14) 0.67594(13) 0.56228(12) 0.0194(4) Uani 1 1 d . U . . .
 C4 C 0.41344(15) 0.64482(14) 0.49913(12) 0.0211(4) Uani 1 1 d . U . . .
 H4 H 0.420059 0.630630 0.443662 0.025 Uiso 1 1 calc R U . . .
 C5 C 0.31878(14) 0.63480(14) 0.51882(12) 0.0202(4) Uani 1 1 d . U . . .
 C6 C 0.30836(14) 0.65871(13) 0.60041(12) 0.0191(4) Uani 1 1 d . U . . .
 C7 C 0.65582(15) 0.69129(15) 0.63493(12) 0.0220(4) Uani 1 1 d . . . . .
 H7A H 0.727357 0.737819 0.653406 0.026 Uiso 1 1 calc R U . . .
 H7B H 0.655370 0.623684 0.628594 0.026 Uiso 1 1 calc R U . . .
 C8 C 0.60586(14) 0.68528(14) 0.55150(12) 0.0214(4) Uani 1 1 d . . . . .
 C9 C 0.65795(16) 0.77847(15) 0.53623(14) 0.0274(4) Uani 1 1 d . . . . .
 H9A H 0.621631 0.771603 0.483392 0.041 Uiso 1 1 calc R U . . .
 H9B H 0.728603 0.784046 0.534026 0.041 Uiso 1 1 calc R U . . .
 H9C H 0.656854 0.839225 0.581544 0.041 Uiso 1 1 calc R U . . .
 C10 C 0.61005(16) 0.59325(15) 0.47902(13) 0.0261(4) Uani 1 1 d . . . . .
 H10A H 0.572710 0.531525 0.484195 0.039 Uiso 1 1 calc R U . . .
 H10B H 0.681122 0.598091 0.480063 0.039 Uiso 1 1 calc R U . . .
 H10C H 0.578995 0.591227 0.426432 0.039 Uiso 1 1 calc R U . . .
 C11 C 0.14007(15) 0.58059(15) 0.51010(12) 0.0236(4) Uani 1 1 d . . . . .
 H11A H 0.108318 0.507676 0.495752 0.028 Uiso 1 1 calc R U . . .
 H11B H 0.085731 0.606478 0.498854 0.028 Uiso 1 1 calc R U . . .
 C12 C 0.21795(14) 0.59620(14) 0.45696(12) 0.0219(4) Uani 1 1 d . . . . .
 C13 C 0.20239(16) 0.49637(16) 0.38344(13) 0.0281(4) Uani 1 1 d . . . . .
 H13A H 0.253344 0.507311 0.351062 0.042 Uiso 1 1 calc R U . . .
 H13B H 0.134074 0.471108 0.348053 0.042 Uiso 1 1 calc R U . . .
 H13C H 0.209778 0.446761 0.404121 0.042 Uiso 1 1 calc R U . . .
 C14 C 0.20980(16) 0.67448(16) 0.42416(13) 0.0271(4) Uani 1 1 d . . . . .
 H14A H 0.218225 0.738153 0.470945 0.041 Uiso 1 1 calc R U . . .
 H14B H 0.142878 0.649469 0.386766 0.041 Uiso 1 1 calc R U . . .
 H14C H 0.263096 0.685807 0.393840 0.041 Uiso 1 1 calc R U . . .
 C15 C 0.59414(14) 0.73082(14) 0.70072(12) 0.0205(4) Uani 1 1 d . . . . .
 C16 C 0.64417(14) 0.84473(14) 0.75394(12) 0.0216(4) Uani 1 1 d . . . . .
 C17 C 0.64093(15) 0.92442(14) 0.73597(13) 0.0229(4) Uani 1 1 d . . . . .
 H17 H 0.604256 0.911291 0.682986 0.027 Uiso 1 1 calc R U . . .
 C18 C 0.69100(15) 1.02521(15) 0.79466(13) 0.0239(4) Uani 1 1 d . . . . .
 C19 C 0.74515(15) 1.04387(15) 0.87284(13) 0.0250(4) Uani 1 1 d . . . . .
 C20 C 0.74551(16) 0.96231(15) 0.89132(13) 0.0254(4) Uani 1 1 d . . . . .
 H20 H 0.780427 0.974620 0.944640 0.031 Uiso 1 1 calc R U . . .
 C21 C 0.69552(15) 0.86364(15) 0.83279(12) 0.0228(4) Uani 1 1 d . . . . .
 C22 C 0.67634(15) 0.76676(14) 0.83900(12) 0.0226(4) Uani 1 1 d . . . . .
 C23 C 0.71238(16) 0.74363(15) 0.90207(13) 0.0255(4) Uani 1 1 d . . . . .
 H23 H 0.759048 0.796054 0.951180 0.031 Uiso 1 1 calc R U . . .
 C24 C 0.68081(16) 0.64398(15) 0.89420(13) 0.0250(4) Uani 1 1 d . . . . .
 C25 C 0.60961(15) 0.56737(14) 0.82238(12) 0.0222(4) Uani 1 1 d . . . . .
 C26 C 0.57589(14) 0.59180(14) 0.75827(12) 0.0211(4) Uani 1 1 d . . . . .
 H26 H 0.529380 0.539815 0.708880 0.025 Uiso 1 1 calc R U . . .
 C27 C 0.60905(14) 0.68982(14) 0.76573(12) 0.0199(4) Uani 1 1 d . . . . .
 C28 C 0.56597(15) 0.45776(15) 0.81185(11) 0.0271(4) Uani 1 1 d D U . . .
 C29B C 0.5533(7) 0.3804(4) 0.7236(3) 0.0386(14) Uani 0.490(7) 1 d D U P A 2
 H29A H 0.503276 0.386331 0.685075 0.058 Uiso 0.490(7) 1 calc R U P A 2
 H29B H 0.529609 0.312221 0.721400 0.058 Uiso 0.490(7) 1 calc R U P A 2
 H29C H 0.618780 0.393119 0.707587 0.058 Uiso 0.490(7) 1 calc R U P A 2
 C30B C 0.4605(3) 0.4420(4) 0.8325(5) 0.0347(13) Uani 0.490(7) 1 d D U P A 2
 H30A H 0.467976 0.487010 0.890597 0.052 Uiso 0.490(7) 1 calc R U P A 2
 H30B H 0.429174 0.371671 0.824008 0.052 Uiso 0.490(7) 1 calc R U P A 2
 H30C H 0.417297 0.457282 0.796101 0.052 Uiso 0.490(7) 1 calc R U P A 2
 C31B C 0.5957(4) 0.4486(4) 0.8928(3) 0.0312(11) Uani 0.490(7) 1 d D U P A 2
 H31A H 0.553527 0.473669 0.931188 0.037 Uiso 0.490(7) 1 calc R U P A 2
 H31B H 0.581989 0.376560 0.880858 0.037 Uiso 0.490(7) 1 calc R U P A 2
 C32 C 0.73043(15) 0.62254(14) 0.96338(13) 0.0317(5) Uani 1 1 d D U . . .
 C33B C 0.8466(3) 0.6688(6) 0.9791(6) 0.0403(17) Uani 0.490(8) 1 d D U P B 2
 H33A H 0.867439 0.742651 1.003840 0.061 Uiso 0.490(8) 1 calc R U P B 2
 H33B H 0.867509 0.645848 0.926312 0.061 Uiso 0.490(8) 1 calc R U P B 2
 H33C H 0.879057 0.647474 1.017122 0.061 Uiso 0.490(8) 1 calc R U P B 2
 C34B C 0.6955(6) 0.6668(6) 1.0435(3) 0.0420(16) Uani 0.490(8) 1 d D U P B 2
 H34A H 0.735084 0.660768 1.088603 0.063 Uiso 0.490(8) 1 calc R U P B 2
 H34B H 0.623129 0.629888 1.035224 0.063 Uiso 0.490(8) 1 calc R U P B 2
 H34C H 0.706069 0.738251 1.058021 0.063 Uiso 0.490(8) 1 calc R U P B 2
 C35A C 0.6662(4) 0.5205(3) 0.9601(3) 0.0343(12) Uani 0.510(8) 1 d D U P A 1
 H35A H 0.705939 0.501434 0.996541 0.041 Uiso 0.510(8) 1 calc R U P B 1
 H35B H 0.604516 0.526396 0.980789 0.041 Uiso 0.510(8) 1 calc R U P B 1
 C36 C 0.68392(17) 1.10913(15) 0.76925(14) 0.0312(5) Uani 1 1 d D U . . .
 C37 C 0.7488(2) 1.1145(2) 0.70631(18) 0.0492(7) Uani 1 1 d . U . . .
 H37A H 0.819713 1.128453 0.731239 0.074 Uiso 1 1 calc R U . . .
 H37B H 0.744930 1.168627 0.690265 0.074 Uiso 1 1 calc R U . . .
 H37C H 0.723556 1.049923 0.657004 0.074 Uiso 1 1 calc R U . . .
 C38 C 0.5741(2) 1.08916(19) 0.73062(18) 0.0455(6) Uani 1 1 d . U . . .
 H38A H 0.570376 1.146962 0.719978 0.068 Uiso 1 1 calc R U . . .
 H38B H 0.531038 1.079407 0.768869 0.068 Uiso 1 1 calc R U . . .
 H38C H 0.550404 1.028288 0.678161 0.068 Uiso 1 1 calc R U . . .
 C39 C 0.7154(2) 1.2101(2) 0.84784(18) 0.0306(7) Uani 0.816(5) 1 d D U P C 1
 H39A H 0.723600 1.266268 0.830778 0.037 Uiso 0.816(5) 1 calc R U P C 1
 H39B H 0.660681 1.208174 0.878728 0.037 Uiso 0.816(5) 1 calc R U P C 1
 C40 C 0.80080(17) 1.15131(15) 0.94083(14) 0.0307(5) Uani 1 1 d D U . . .
 C41 C 0.7471(2) 1.16961(18) 1.01181(16) 0.0422(6) Uani 1 1 d . U . . .
 H41A H 0.677484 1.164312 0.991640 0.063 Uiso 1 1 calc R U . . .
 H41B H 0.783967 1.237305 1.055906 0.063 Uiso 1 1 calc R U . . .
 H41C H 0.745104 1.119058 1.033806 0.063 Uiso 1 1 calc R U . . .
 C42 C 0.91060(19) 1.16474(19) 0.97625(17) 0.0467(6) Uani 1 1 d . U . . .
 H42A H 0.909757 1.116175 1.000247 0.070 Uiso 1 1 calc R U . . .
 H42B H 0.944649 1.233571 1.019459 0.070 Uiso 1 1 calc R U . . .
 H42C H 0.947409 1.153047 0.931618 0.070 Uiso 1 1 calc R U . . .
 C43 C 0.8133(2) 1.22967(19) 0.90411(17) 0.0301(7) Uani 0.816(5) 1 d D U P C 1
 H43A H 0.834999 1.298162 0.949831 0.036 Uiso 0.816(5) 1 calc R U P C 1
 H43B H 0.867075 1.227144 0.872308 0.036 Uiso 0.816(5) 1 calc R U P C 1
 C44 C 0.19612(14) 0.63855(14) 0.60431(12) 0.0206(4) Uani 1 1 d . . . . .
 C45 C 0.16725(14) 0.73167(14) 0.64855(12) 0.0214(4) Uani 1 1 d . . . . .
 C46 C 0.19097(15) 0.82152(15) 0.64072(13) 0.0236(4) Uani 1 1 d . . . . .
 H46 H 0.231776 0.831870 0.603265 0.028 Uiso 1 1 calc R U . . .
 C47 C 0.15587(16) 0.89869(15) 0.68726(13) 0.0255(4) Uani 1 1 d . . . . .
 C48 C 0.09186(15) 0.88091(15) 0.73987(13) 0.0263(4) Uani 1 1 d . . . . .
 C49 C 0.07078(16) 0.79046(15) 0.74916(13) 0.0267(4) Uani 1 1 d . . . . .
 H49 H 0.029716 0.779160 0.786195 0.032 Uiso 1 1 calc R U . . .
 C50 C 0.10900(15) 0.71697(15) 0.70503(13) 0.0232(4) Uani 1 1 d . . . . .
 C51 C 0.10375(15) 0.62066(14) 0.70806(13) 0.0227(4) Uani 1 1 d . . . . .
 C52 C 0.06164(15) 0.57445(15) 0.75714(13) 0.0233(4) Uani 1 1 d . . . . .
 H52 H 0.029689 0.607313 0.797982 0.028 Uiso 1 1 calc R U . . .
 C53 C 0.06593(15) 0.47989(15) 0.74690(13) 0.0233(4) Uani 1 1 d . . . . .
 C54 C 0.10781(14) 0.42897(15) 0.68273(13) 0.0236(4) Uani 1 1 d . . . . .
 C55 C 0.15468(15) 0.47944(15) 0.63686(13) 0.0235(4) Uani 1 1 d . . . . .
 H55 H 0.186814 0.447275 0.595824 0.028 Uiso 1 1 calc R U . . .
 C56 C 0.15472(14) 0.57494(14) 0.65052(12) 0.0207(4) Uani 1 1 d . . . . .
 C57 C 0.19252(19) 0.99991(16) 0.68062(15) 0.0334(5) Uani 1 1 d . U . . .
 C58 C 0.1524(2) 0.98716(19) 0.59393(17) 0.0463(6) Uani 1 1 d . U . . .
 H58A H 0.180041 1.051668 0.589933 0.070 Uiso 1 1 calc R U . . .
 H58B H 0.077954 0.965412 0.582118 0.070 Uiso 1 1 calc R U . . .
 H58C H 0.173238 0.936133 0.553551 0.070 Uiso 1 1 calc R U . . .
 C59 C 0.3097(2) 1.0404(2) 0.6995(2) 0.0570(8) Uani 1 1 d . U . . .
 H59A H 0.333197 0.993899 0.657358 0.085 Uiso 1 1 calc R U . . .
 H59B H 0.337064 1.046131 0.754490 0.085 Uiso 1 1 calc R U . . .
 H59C H 0.333225 1.107094 0.698596 0.085 Uiso 1 1 calc R U . . .
 C60 C 0.1703(3) 1.0813(2) 0.7506(2) 0.0344(8) Uani 0.779(5) 1 d . U P D 1
 H60A H 0.218423 1.101688 0.803475 0.041 Uiso 0.779(5) 1 calc R U P D 1
 H60B H 0.180427 1.141452 0.738692 0.041 Uiso 0.779(5) 1 calc R U P D 1
 C61 C 0.04384(16) 0.95697(15) 0.78796(13) 0.0325(5) Uani 1 1 d D U . . .
 C64 C 0.0636(3) 1.0437(2) 0.7596(2) 0.0336(8) Uani 0.779(5) 1 d D U P D 1
 H64A H 0.016060 1.019775 0.705573 0.040 Uiso 0.779(5) 1 calc R U P D 1
 H64B H 0.049023 1.100501 0.800505 0.040 Uiso 0.779(5) 1 calc R U P D 1
 C63 C -0.07178(19) 0.9070(2) 0.7642(2) 0.0601(9) Uani 1 1 d D U . . .
 H63A H -0.091310 0.853189 0.783290 0.090 Uiso 1 1 calc R U . . .
 H63B H -0.095554 0.878259 0.703670 0.090 Uiso 1 1 calc R U . . .
 H63C H -0.102720 0.957541 0.790355 0.090 Uiso 1 1 calc R U . . .
 C62 C 0.0905(4) 0.9999(3) 0.88141(18) 0.0436(9) Uani 0.779(5) 1 d D U P D 1
 H62A H 0.164165 1.033562 0.892234 0.065 Uiso 0.779(5) 1 calc R U P D 1
 H62B H 0.077033 0.944748 0.899236 0.065 Uiso 0.779(5) 1 calc R U P D 1
 H62C H 0.060103 1.048701 0.912364 0.065 Uiso 0.779(5) 1 calc R U P D 1
 C65 C 0.10279(17) 0.31983(16) 0.65877(15) 0.0308(5) Uani 1 1 d . . . . .
 C66 C 0.0597(2) 0.25676(17) 0.56489(16) 0.0403(6) Uani 1 1 d . . . . .
 H66A H -0.006330 0.262053 0.548899 0.060 Uiso 1 1 calc R U . . .
 H66B H 0.051207 0.185917 0.551264 0.060 Uiso 1 1 calc R U . . .
 H66C H 0.106906 0.282072 0.534611 0.060 Uiso 1 1 calc R U . . .
 C67 C 0.20999(18) 0.31781(19) 0.68062(19) 0.0424(6) Uani 1 1 d . . . . .
 H67A H 0.254195 0.349400 0.651761 0.064 Uiso 1 1 calc R U . . .
 H67B H 0.206823 0.247669 0.663318 0.064 Uiso 1 1 calc R U . . .
 H67C H 0.237474 0.355053 0.740768 0.064 Uiso 1 1 calc R U . . .
 C68 C 0.03165(18) 0.27243(17) 0.70412(16) 0.0355(5) Uani 1 1 d . . . . .
 H68A H -0.039821 0.256485 0.677303 0.043 Uiso 1 1 calc R U . . .
 H68B H 0.040618 0.208308 0.698861 0.043 Uiso 1 1 calc R U . . .
 C69 C 0.02787(16) 0.43784(16) 0.80874(13) 0.0279(5) Uani 1 1 d . . . . .
 C70 C -0.08722(17) 0.41465(18) 0.80010(15) 0.0329(5) Uani 1 1 d . . . . .
 H70A H -0.104086 0.472766 0.799774 0.049 Uiso 1 1 calc R U . . .
 H70B H -0.107097 0.401148 0.847003 0.049 Uiso 1 1 calc R U . . .
 H70C H -0.123912 0.355256 0.747997 0.049 Uiso 1 1 calc R U . . .
 C71 C 0.0819(2) 0.51653(19) 0.89752(15) 0.0421(6) Uani 1 1 d . . . . .
 H71A H 0.155687 0.538024 0.902636 0.063 Uiso 1 1 calc R U . . .
 H71B H 0.064639 0.486796 0.936794 0.063 Uiso 1 1 calc R U . . .
 H71C H 0.059967 0.575077 0.909897 0.063 Uiso 1 1 calc R U . . .
 C72 C 0.05205(18) 0.34149(17) 0.79500(15) 0.0350(5) Uani 1 1 d . . . . .
 H72A H 0.124525 0.360418 0.821071 0.042 Uiso 1 1 calc R U . . .
 H72B H 0.010291 0.304701 0.822752 0.042 Uiso 1 1 calc R U . . .
 C73 C 0.33891(19) 0.79034(18) 0.78966(15) 0.0372(5) Uani 1 1 d . . . . .
 H73A H 0.289248 0.775768 0.822894 0.045 Uiso 1 1 calc R U . . .
 H73B H 0.326153 0.831455 0.760527 0.045 Uiso 1 1 calc R U . . .
 C74 C 0.44589(17) 0.80443(17) 0.82095(14) 0.0323(5) Uani 1 1 d . . . . .
 H74 H 0.498717 0.854113 0.809088 0.039 Uiso 1 1 calc R U . . .
 C75 C 0.47493(17) 0.79637(18) 0.90023(14) 0.0327(5) Uani 1 1 d . . . . .
 C76 C 0.53591(18) 0.88329(19) 0.96978(15) 0.0376(5) Uani 1 1 d . . . . .
 H76 H 0.561897 0.945176 0.964721 0.045 Uiso 1 1 calc R U . . .
 C77 C 0.5591(2) 0.8807(2) 1.04602(16) 0.0445(6) Uani 1 1 d . . . . .
 H77 H 0.601042 0.940312 1.092824 0.053 Uiso 1 1 calc R U . . .
 C78 C 0.5208(2) 0.7904(2) 1.05397(16) 0.0446(6) Uani 1 1 d . . . . .
 H78 H 0.535761 0.788129 1.106235 0.054 Uiso 1 1 calc R U . . .
 C79 C 0.4606(2) 0.7040(2) 0.98501(16) 0.0439(6) Uani 1 1 d . . . . .
 H79 H 0.435102 0.642114 0.990154 0.053 Uiso 1 1 calc R U . . .
 C80 C 0.43693(19) 0.70630(19) 0.90845(16) 0.0383(5) Uani 1 1 d . . . . .
 H80 H 0.394887 0.646518 0.861791 0.046 Uiso 1 1 calc R U . . .
 C01U C 0.4810(2) 0.89957(19) 0.48368(17) 0.0438(6) Uani 1 1 d . . . . .
 H01U H 0.467962 0.830612 0.472603 0.053 Uiso 1 1 calc R U . . .
 C020 C 0.5746(2) 0.9588(2) 0.48331(19) 0.0512(7) Uani 1 1 d . . . . .
 H020 H 0.626510 0.930640 0.471646 0.061 Uiso 1 1 calc R U . . .
 C021 C 0.4064(2) 0.9406(2) 0.50013(19) 0.0518(7) Uani 1 1 d . . . . .
 H021 H 0.341276 0.899879 0.500186 0.062 Uiso 1 1 calc R U . . .
 C31A C 0.6356(4) 0.4400(3) 0.8724(3) 0.0321(11) Uani 0.510(7) 1 d D U P A 1
 H31C H 0.600256 0.373967 0.872807 0.039 Uiso 0.510(7) 1 calc R U P A 1
 H31D H 0.697869 0.436428 0.851871 0.039 Uiso 0.510(7) 1 calc R U P A 1
 C30A C 0.4496(3) 0.4179(5) 0.7842(5) 0.0408(13) Uani 0.510(7) 1 d D U P A 1
 H30D H 0.422169 0.462204 0.824436 0.061 Uiso 0.510(7) 1 calc R U P A 1
 H30E H 0.422688 0.349402 0.781091 0.061 Uiso 0.510(7) 1 calc R U P A 1
 H30F H 0.429656 0.416483 0.729394 0.061 Uiso 0.510(7) 1 calc R U P A 1
 C29A C 0.6053(6) 0.3910(4) 0.7431(3) 0.0372(14) Uani 0.510(7) 1 d D U P A 1
 H29D H 0.585783 0.396919 0.691344 0.056 Uiso 0.510(7) 1 calc R U P A 1
 H29E H 0.575536 0.320477 0.734584 0.056 Uiso 0.510(7) 1 calc R U P A 1
 H29F H 0.679605 0.413044 0.759594 0.056 Uiso 0.510(7) 1 calc R U P A 1
 C35B C 0.7064(4) 0.5079(3) 0.9338(4) 0.0325(12) Uani 0.490(8) 1 d D U P A 2
 H35C H 0.748275 0.485627 0.894059 0.039 Uiso 0.490(8) 1 calc R U P B 2
 H35D H 0.725072 0.493711 0.982111 0.039 Uiso 0.490(8) 1 calc R U P B 2
 C34A C 0.7371(6) 0.7018(4) 1.0502(3) 0.0354(14) Uani 0.510(8) 1 d D U P B 1
 H34D H 0.760471 0.681320 1.092577 0.053 Uiso 0.510(8) 1 calc R U P B 1
 H34E H 0.669755 0.706911 1.054101 0.053 Uiso 0.510(8) 1 calc R U P B 1
 H34F H 0.785242 0.767481 1.059067 0.053 Uiso 0.510(8) 1 calc R U P B 1
 C33A C 0.8390(4) 0.6285(7) 0.9550(6) 0.0428(17) Uani 0.510(8) 1 d D U P B 1
 H33D H 0.876673 0.694907 0.957587 0.064 Uiso 0.510(8) 1 calc R U P B 1
 H33E H 0.836770 0.575703 0.901693 0.064 Uiso 0.510(8) 1 calc R U P B 1
 H33F H 0.873026 0.618784 1.000473 0.064 Uiso 0.510(8) 1 calc R U P B 1
 C60A C 0.1085(10) 1.0558(8) 0.7118(8) 0.0368(19) Uani 0.221(5) 1 d . U P D 2
 H60C H 0.130668 1.124025 0.712429 0.044 Uiso 0.221(5) 1 calc R U P D 2
 H60D H 0.041225 1.015903 0.672617 0.044 Uiso 0.221(5) 1 calc R U P D 2
 C64A C 0.1000(10) 1.0641(5) 0.7977(10) 0.042(2) Uani 0.221(5) 1 d D U P D 2
 H64C H 0.061564 1.109022 0.821616 0.050 Uiso 0.221(5) 1 calc R U P D 2
 H64D H 0.168486 1.091928 0.834848 0.050 Uiso 0.221(5) 1 calc R U P D 2
 C62A C 0.0435(12) 0.9618(11) 0.8759(5) 0.046(3) Uani 0.221(5) 1 d D U P D 2
 H62D H 0.110760 0.967018 0.901884 0.069 Uiso 0.221(5) 1 calc R U P D 2
 H62E H -0.007840 0.900394 0.872140 0.069 Uiso 0.221(5) 1 calc R U P D 2
 H62F H 0.027455 1.020952 0.909459 0.069 Uiso 0.221(5) 1 calc R U P D 2
 C43A C 0.7516(10) 1.2203(8) 0.9184(7) 0.035(2) Uani 0.184(5) 1 d D U P C 2
 H43C H 0.679203 1.200167 0.921167 0.042 Uiso 0.184(5) 1 calc R U P C 2
 H43D H 0.786332 1.291105 0.959677 0.042 Uiso 0.184(5) 1 calc R U P C 2
 C39A C 0.7587(11) 1.2136(6) 0.8328(6) 0.036(2) Uani 0.184(5) 1 d D U P C 2
 H39C H 0.829034 1.220992 0.825757 0.044 Uiso 0.184(5) 1 calc R U P C 2
 H39D H 0.740459 1.268078 0.824506 0.044 Uiso 0.184(5) 1 calc R U P C 2


_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_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1 C1 1.445(3) . ?
 N1 C73 1.449(3) . ?
 N1 C74 1.449(3) . ?
 C1 C2 1.415(3) . ?
 C1 C6 1.416(3) . ?
 C2 C3 1.403(3) . ?
 C2 C15 1.528(3) . ?
 C3 C4 1.386(3) . ?
 C3 C8 1.526(3) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.392(3) . ?
 C5 C6 1.395(3) . ?
 C5 C12 1.520(3) . ?
 C6 C44 1.536(3) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.539(3) . ?
 C7 C15 1.569(3) . ?
 C8 C9 1.536(3) . ?
 C8 C10 1.531(3) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.542(3) . ?
 C11 C44 1.568(3) . ?
 C12 C13 1.530(3) . ?
 C12 C14 1.535(3) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.533(3) . ?
 C15 C27 1.529(3) . ?
 C16 C17 1.376(3) . ?
 C16 C21 1.400(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.410(3) . ?
 C18 C19 1.405(3) . ?
 C18 C36 1.529(3) . ?
 C19 C20 1.398(3) . ?
 C19 C40 1.537(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.387(3) . ?
 C21 C22 1.469(3) . ?
 C22 C23 1.388(3) . ?
 C22 C27 1.400(3) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.401(3) . ?
 C24 C25 1.405(3) . ?
 C24 C32 1.540(3) . ?
 C25 C26 1.406(3) . ?
 C25 C28 1.535(3) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.380(3) . ?
 C28 C29B 1.528(3) . ?
 C28 C30B 1.539(3) . ?
 C28 C31B 1.530(3) . ?
 C28 C31A 1.535(3) . ?
 C28 C30A 1.532(3) . ?
 C28 C29A 1.537(3) . ?
 C29B H29A 0.9800 . ?
 C29B H29B 0.9800 . ?
 C29B H29C 0.9800 . ?
 C30B H30A 0.9800 . ?
 C30B H30B 0.9800 . ?
 C30B H30C 0.9800 . ?
 C31B H31A 0.9900 . ?
 C31B H31B 0.9900 . ?
 C31B C35B 1.505(5) . ?
 C32 C33B 1.536(4) . ?
 C32 C34B 1.530(4) . ?
 C32 C35A 1.535(3) . ?
 C32 C35B 1.543(3) . ?
 C32 C34A 1.540(4) . ?
 C32 C33A 1.530(4) . ?
 C33B H33A 0.9800 . ?
 C33B H33B 0.9800 . ?
 C33B H33C 0.9800 . ?
 C34B H34A 0.9800 . ?
 C34B H34B 0.9800 . ?
 C34B H34C 0.9800 . ?
 C35A H35A 0.9900 . ?
 C35A H35B 0.9900 . ?
 C35A C31A 1.506(5) . ?
 C36 C37 1.525(4) . ?
 C36 C38 1.524(3) . ?
 C36 C39 1.551(3) . ?
 C36 C39A 1.547(6) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C43 1.505(4) . ?
 C40 C41 1.514(3) . ?
 C40 C42 1.537(3) . ?
 C40 C43 1.538(3) . ?
 C40 C43A 1.552(6) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C44 C45 1.533(3) . ?
 C44 C56 1.524(3) . ?
 C45 C46 1.375(3) . ?
 C45 C50 1.400(3) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.412(3) . ?
 C47 C48 1.407(3) . ?
 C47 C57 1.532(3) . ?
 C48 C49 1.399(3) . ?
 C48 C61 1.532(3) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.388(3) . ?
 C50 C51 1.467(3) . ?
 C51 C52 1.391(3) . ?
 C51 C56 1.395(3) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.401(3) . ?
 C53 C54 1.409(3) . ?
 C53 C69 1.536(3) . ?
 C54 C55 1.407(3) . ?
 C54 C65 1.531(3) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.380(3) . ?
 C57 C58 1.512(3) . ?
 C57 C59 1.540(4) . ?
 C57 C60 1.527(4) . ?
 C57 C60A 1.667(11) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C64 1.495(5) . ?
 C61 C64 1.546(3) . ?
 C61 C63 1.526(3) . ?
 C61 C62 1.537(3) . ?
 C61 C64A 1.530(4) . ?
 C61 C62A 1.541(4) . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C65 C66 1.536(4) . ?
 C65 C67 1.533(3) . ?
 C65 C68 1.536(3) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 H68A 0.9900 . ?
 C68 H68B 0.9900 . ?
 C68 C72 1.509(4) . ?
 C69 C70 1.536(3) . ?
 C69 C71 1.532(3) . ?
 C69 C72 1.535(3) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C73 H73A 0.9900 . ?
 C73 H73B 0.9900 . ?
 C73 C74 1.479(3) . ?
 C74 H74 1.0000 . ?
 C74 C75 1.490(3) . ?
 C75 C76 1.395(3) . ?
 C75 C80 1.391(3) . ?
 C76 H76 0.9500 . ?
 C76 C77 1.384(4) . ?
 C77 H77 0.9500 . ?
 C77 C78 1.391(4) . ?
 C78 H78 0.9500 . ?
 C78 C79 1.383(4) . ?
 C79 H79 0.9500 . ?
 C79 C80 1.388(4) . ?
 C80 H80 0.9500 . ?
 C01U H01U 0.9500 . ?
 C01U C020 1.371(4) . ?
 C01U C021 1.369(4) . ?
 C020 H020 0.9500 . ?
 C020 C021 1.384(4) 2_676 ?
 C021 H021 0.9500 . ?
 C31A H31C 0.9900 . ?
 C31A H31D 0.9900 . ?
 C30A H30D 0.9800 . ?
 C30A H30E 0.9800 . ?
 C30A H30F 0.9800 . ?
 C29A H29D 0.9800 . ?
 C29A H29E 0.9800 . ?
 C29A H29F 0.9800 . ?
 C35B H35C 0.9900 . ?
 C35B H35D 0.9900 . ?
 C34A H34D 0.9800 . ?
 C34A H34E 0.9800 . ?
 C34A H34F 0.9800 . ?
 C33A H33D 0.9800 . ?
 C33A H33E 0.9800 . ?
 C33A H33F 0.9800 . ?
 C60A H60C 0.9900 . ?
 C60A H60D 0.9900 . ?
 C60A C64A 1.51(2) . ?
 C64A H64C 0.9900 . ?
 C64A H64D 0.9900 . ?
 C62A H62D 0.9800 . ?
 C62A H62E 0.9800 . ?
 C62A H62F 0.9800 . ?
 C43A H43C 0.9900 . ?
 C43A H43D 0.9900 . ?
 C43A C39A 1.505(6) . ?
 C39A H39C 0.9900 . ?
 C39A H39D 0.9900 . ?

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
 C1 N1 C73 119.01(16) . . ?
 C1 N1 C74 122.60(16) . . ?
 C73 N1 C74 61.36(15) . . ?
 C2 C1 N1 122.17(17) . . ?
 C2 C1 C6 117.87(17) . . ?
 C6 C1 N1 119.68(17) . . ?
 C1 C2 C15 129.63(17) . . ?
 C3 C2 C1 120.08(17) . . ?
 C3 C2 C15 110.27(16) . . ?
 C2 C3 C8 112.68(16) . . ?
 C4 C3 C2 121.58(18) . . ?
 C4 C3 C8 125.70(17) . . ?
 C3 C4 H4 120.8 . . ?
 C3 C4 C5 118.50(18) . . ?
 C5 C4 H4 120.8 . . ?
 C4 C5 C6 121.40(18) . . ?
 C4 C5 C12 125.52(17) . . ?
 C6 C5 C12 113.07(17) . . ?
 C1 C6 C44 128.89(17) . . ?
 C5 C6 C1 120.44(17) . . ?
 C5 C6 C44 110.65(16) . . ?
 H7A C7 H7B 108.4 . . ?
 C8 C7 H7A 110.0 . . ?
 C8 C7 H7B 110.0 . . ?
 C8 C7 C15 108.40(15) . . ?
 C15 C7 H7A 110.0 . . ?
 C15 C7 H7B 110.0 . . ?
 C3 C8 C7 101.01(15) . . ?
 C3 C8 C9 112.55(16) . . ?
 C3 C8 C10 112.75(16) . . ?
 C9 C8 C7 113.05(16) . . ?
 C10 C8 C7 110.56(16) . . ?
 C10 C8 C9 107.00(16) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 H11A C11 H11B 108.3 . . ?
 C12 C11 H11A 109.9 . . ?
 C12 C11 H11B 109.9 . . ?
 C12 C11 C44 108.99(15) . . ?
 C44 C11 H11A 109.9 . . ?
 C44 C11 H11B 109.9 . . ?
 C5 C12 C11 102.24(15) . . ?
 C5 C12 C13 112.26(16) . . ?
 C5 C12 C14 110.97(16) . . ?
 C13 C12 C11 110.52(16) . . ?
 C13 C12 C14 109.13(17) . . ?
 C14 C12 C11 111.61(16) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C2 C15 C7 101.27(15) . . ?
 C2 C15 C16 114.58(15) . . ?
 C2 C15 C27 121.75(16) . . ?
 C16 C15 C7 111.43(15) . . ?
 C27 C15 C7 106.93(15) . . ?
 C27 C15 C16 100.83(15) . . ?
 C17 C16 C15 129.81(18) . . ?
 C17 C16 C21 119.57(18) . . ?
 C21 C16 C15 110.55(16) . . ?
 C16 C17 H17 119.4 . . ?
 C16 C17 C18 121.26(19) . . ?
 C18 C17 H17 119.4 . . ?
 C17 C18 C36 117.77(18) . . ?
 C19 C18 C17 118.95(18) . . ?
 C19 C18 C36 123.28(18) . . ?
 C18 C19 C40 122.38(18) . . ?
 C20 C19 C18 119.31(18) . . ?
 C20 C19 C40 118.26(18) . . ?
 C19 C20 H20 119.6 . . ?
 C21 C20 C19 120.85(19) . . ?
 C21 C20 H20 119.6 . . ?
 C16 C21 C22 108.42(17) . . ?
 C20 C21 C16 120.00(18) . . ?
 C20 C21 C22 131.33(19) . . ?
 C23 C22 C21 131.33(18) . . ?
 C23 C22 C27 120.04(18) . . ?
 C27 C22 C21 108.63(17) . . ?
 C22 C23 H23 119.6 . . ?
 C22 C23 C24 120.83(19) . . ?
 C24 C23 H23 119.6 . . ?
 C23 C24 C25 119.19(18) . . ?
 C23 C24 C32 118.01(18) . . ?
 C25 C24 C32 122.73(17) . . ?
 C24 C25 C26 119.13(18) . . ?
 C24 C25 C28 122.20(17) . . ?
 C26 C25 C28 118.66(17) . . ?
 C25 C26 H26 119.4 . . ?
 C27 C26 C25 121.28(18) . . ?
 C27 C26 H26 119.4 . . ?
 C22 C27 C15 110.28(16) . . ?
 C26 C27 C15 129.88(18) . . ?
 C26 C27 C22 119.42(18) . . ?
 C25 C28 C30B 107.4(2) . . ?
 C25 C28 C31A 109.8(2) . . ?
 C25 C28 C29A 109.1(3) . . ?
 C29B C28 C25 113.1(3) . . ?
 C29B C28 C30B 108.4(4) . . ?
 C29B C28 C31B 127.0(4) . . ?
 C31B C28 C25 111.5(2) . . ?
 C31B C28 C30B 83.7(4) . . ?
 C31A C28 C29A 86.0(4) . . ?
 C30A C28 C25 110.4(2) . . ?
 C30A C28 C31A 130.1(4) . . ?
 C30A C28 C29A 107.2(4) . . ?
 C28 C29B H29A 109.5 . . ?
 C28 C29B H29B 109.5 . . ?
 C28 C29B H29C 109.5 . . ?
 H29A C29B H29B 109.5 . . ?
 H29A C29B H29C 109.5 . . ?
 H29B C29B H29C 109.5 . . ?
 C28 C30B H30A 109.5 . . ?
 C28 C30B H30B 109.5 . . ?
 C28 C30B H30C 109.5 . . ?
 H30A C30B H30B 109.5 . . ?
 H30A C30B H30C 109.5 . . ?
 H30B C30B H30C 109.5 . . ?
 C28 C31B H31A 109.4 . . ?
 C28 C31B H31B 109.4 . . ?
 H31A C31B H31B 108.0 . . ?
 C35B C31B C28 111.3(3) . . ?
 C35B C31B H31A 109.4 . . ?
 C35B C31B H31B 109.4 . . ?
 C24 C32 C35B 110.0(2) . . ?
 C33B C32 C24 108.8(4) . . ?
 C33B C32 C35B 105.6(3) . . ?
 C34B C32 C24 111.0(3) . . ?
 C34B C32 C33B 110.0(4) . . ?
 C34B C32 C35B 111.3(4) . . ?
 C35A C32 C24 111.0(2) . . ?
 C35A C32 C34A 105.6(3) . . ?
 C34A C32 C24 111.4(3) . . ?
 C33A C32 C24 108.4(4) . . ?
 C33A C32 C35A 112.7(4) . . ?
 C33A C32 C34A 107.8(4) . . ?
 C32 C33B H33A 109.5 . . ?
 C32 C33B H33B 109.5 . . ?
 C32 C33B H33C 109.5 . . ?
 H33A C33B H33B 109.5 . . ?
 H33A C33B H33C 109.5 . . ?
 H33B C33B H33C 109.5 . . ?
 C32 C34B H34A 109.5 . . ?
 C32 C34B H34B 109.5 . . ?
 C32 C34B H34C 109.5 . . ?
 H34A C34B H34B 109.5 . . ?
 H34A C34B H34C 109.5 . . ?
 H34B C34B H34C 109.5 . . ?
 C32 C35A H35A 109.6 . . ?
 C32 C35A H35B 109.6 . . ?
 H35A C35A H35B 108.1 . . ?
 C31A C35A C32 110.4(4) . . ?
 C31A C35A H35A 109.6 . . ?
 C31A C35A H35B 109.6 . . ?
 C18 C36 C39 109.52(19) . . ?
 C18 C36 C39A 111.4(6) . . ?
 C37 C36 C18 109.27(19) . . ?
 C37 C36 C39 113.0(2) . . ?
 C37 C36 C39A 89.3(5) . . ?
 C38 C36 C18 110.85(18) . . ?
 C38 C36 C37 109.2(2) . . ?
 C38 C36 C39 104.9(2) . . ?
 C38 C36 C39A 124.1(7) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C36 C39 H39A 109.2 . . ?
 C36 C39 H39B 109.2 . . ?
 H39A C39 H39B 107.9 . . ?
 C43 C39 C36 111.9(2) . . ?
 C43 C39 H39A 109.2 . . ?
 C43 C39 H39B 109.2 . . ?
 C19 C40 C43 110.73(19) . . ?
 C19 C40 C43A 106.0(5) . . ?
 C41 C40 C19 109.57(18) . . ?
 C41 C40 C42 107.5(2) . . ?
 C41 C40 C43 114.1(2) . . ?
 C41 C40 C43A 85.3(5) . . ?
 C42 C40 C19 110.77(18) . . ?
 C42 C40 C43 104.0(2) . . ?
 C42 C40 C43A 133.4(5) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 C40 111.3(2) . . ?
 C39 C43 H43A 109.4 . . ?
 C39 C43 H43B 109.4 . . ?
 C40 C43 H43A 109.4 . . ?
 C40 C43 H43B 109.4 . . ?
 H43A C43 H43B 108.0 . . ?
 C6 C44 C11 102.28(15) . . ?
 C45 C44 C6 116.24(15) . . ?
 C45 C44 C11 111.90(15) . . ?
 C56 C44 C6 116.43(15) . . ?
 C56 C44 C11 109.52(15) . . ?
 C56 C44 C45 100.71(15) . . ?
 C46 C45 C44 129.96(18) . . ?
 C46 C45 C50 119.54(18) . . ?
 C50 C45 C44 110.50(16) . . ?
 C45 C46 H46 119.4 . . ?
 C45 C46 C47 121.28(19) . . ?
 C47 C46 H46 119.4 . . ?
 C46 C47 C57 118.32(19) . . ?
 C48 C47 C46 118.88(18) . . ?
 C48 C47 C57 122.76(19) . . ?
 C47 C48 C61 122.66(18) . . ?
 C49 C48 C47 119.18(18) . . ?
 C49 C48 C61 118.17(18) . . ?
 C48 C49 H49 119.5 . . ?
 C50 C49 C48 120.94(19) . . ?
 C50 C49 H49 119.5 . . ?
 C45 C50 C51 108.82(17) . . ?
 C49 C50 C45 119.98(18) . . ?
 C49 C50 C51 131.15(19) . . ?
 C52 C51 C50 131.84(19) . . ?
 C52 C51 C56 120.01(18) . . ?
 C56 C51 C50 108.13(17) . . ?
 C51 C52 H52 119.7 . . ?
 C51 C52 C53 120.58(19) . . ?
 C53 C52 H52 119.7 . . ?
 C52 C53 C54 119.23(18) . . ?
 C52 C53 C69 118.01(18) . . ?
 C54 C53 C69 122.72(18) . . ?
 C53 C54 C65 123.18(18) . . ?
 C55 C54 C53 118.90(17) . . ?
 C55 C54 C65 117.90(18) . . ?
 C54 C55 H55 119.5 . . ?
 C56 C55 C54 121.05(19) . . ?
 C56 C55 H55 119.5 . . ?
 C51 C56 C44 111.54(16) . . ?
 C55 C56 C44 128.50(18) . . ?
 C55 C56 C51 119.70(18) . . ?
 C47 C57 C59 109.47(19) . . ?
 C47 C57 C60A 106.0(4) . . ?
 C58 C57 C47 110.67(19) . . ?
 C58 C57 C59 108.3(2) . . ?
 C58 C57 C60 115.2(2) . . ?
 C58 C57 C60A 87.8(5) . . ?
 C59 C57 C60A 131.9(5) . . ?
 C60 C57 C47 110.6(2) . . ?
 C60 C57 C59 102.1(2) . . ?
 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 . . ?
 C57 C59 H59A 109.5 . . ?
 C57 C59 H59B 109.5 . . ?
 C57 C59 H59C 109.5 . . ?
 H59A C59 H59B 109.5 . . ?
 H59A C59 H59C 109.5 . . ?
 H59B C59 H59C 109.5 . . ?
 C57 C60 H60A 109.4 . . ?
 C57 C60 H60B 109.4 . . ?
 H60A C60 H60B 108.0 . . ?
 C64 C60 C57 111.1(3) . . ?
 C64 C60 H60A 109.4 . . ?
 C64 C60 H60B 109.4 . . ?
 C48 C61 C64 109.91(19) . . ?
 C48 C61 C62 109.2(2) . . ?
 C48 C61 C62A 111.1(5) . . ?
 C63 C61 C48 109.52(18) . . ?
 C63 C61 C64 104.1(2) . . ?
 C63 C61 C62 114.1(3) . . ?
 C63 C61 C64A 124.1(6) . . ?
 C63 C61 C62A 89.3(6) . . ?
 C62 C61 C64 109.8(2) . . ?
 C64A C61 C48 112.6(5) . . ?
 C64A C61 C62A 107.4(8) . . ?
 C60 C64 C61 113.2(2) . . ?
 C60 C64 H64A 108.9 . . ?
 C60 C64 H64B 108.9 . . ?
 C61 C64 H64A 108.9 . . ?
 C61 C64 H64B 108.9 . . ?
 H64A C64 H64B 107.8 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C54 C65 C66 110.42(18) . . ?
 C54 C65 C67 109.69(18) . . ?
 C54 C65 C68 109.52(18) . . ?
 C67 C65 C66 108.3(2) . . ?
 C67 C65 C68 110.96(19) . . ?
 C68 C65 C66 107.94(19) . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C65 C68 H68A 109.2 . . ?
 C65 C68 H68B 109.2 . . ?
 H68A C68 H68B 107.9 . . ?
 C72 C68 C65 112.21(19) . . ?
 C72 C68 H68A 109.2 . . ?
 C72 C68 H68B 109.2 . . ?
 C53 C69 C70 111.18(17) . . ?
 C71 C69 C53 109.25(17) . . ?
 C71 C69 C70 108.11(19) . . ?
 C71 C69 C72 108.42(18) . . ?
 C72 C69 C53 110.32(18) . . ?
 C72 C69 C70 109.49(17) . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C69 C71 H71A 109.5 . . ?
 C69 C71 H71B 109.5 . . ?
 C69 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C68 C72 C69 112.53(18) . . ?
 C68 C72 H72A 109.1 . . ?
 C68 C72 H72B 109.1 . . ?
 C69 C72 H72A 109.1 . . ?
 C69 C72 H72B 109.1 . . ?
 H72A C72 H72B 107.8 . . ?
 N1 C73 H73A 117.8 . . ?
 N1 C73 H73B 117.8 . . ?
 N1 C73 C74 59.33(14) . . ?
 H73A C73 H73B 115.0 . . ?
 C74 C73 H73A 117.8 . . ?
 C74 C73 H73B 117.8 . . ?
 N1 C74 C73 59.31(14) . . ?
 N1 C74 H74 115.9 . . ?
 N1 C74 C75 118.47(19) . . ?
 C73 C74 H74 115.9 . . ?
 C73 C74 C75 119.5(2) . . ?
 C75 C74 H74 115.9 . . ?
 C76 C75 C74 119.0(2) . . ?
 C80 C75 C74 121.8(2) . . ?
 C80 C75 C76 119.0(2) . . ?
 C75 C76 H76 119.5 . . ?
 C77 C76 C75 120.9(2) . . ?
 C77 C76 H76 119.5 . . ?
 C76 C77 H77 120.1 . . ?
 C76 C77 C78 119.8(2) . . ?
 C78 C77 H77 120.1 . . ?
 C77 C78 H78 120.3 . . ?
 C79 C78 C77 119.4(2) . . ?
 C79 C78 H78 120.3 . . ?
 C78 C79 H79 119.5 . . ?
 C78 C79 C80 121.0(2) . . ?
 C80 C79 H79 119.5 . . ?
 C75 C80 H80 120.1 . . ?
 C79 C80 C75 119.8(2) . . ?
 C79 C80 H80 120.1 . . ?
 C020 C01U H01U 120.3 . . ?
 C021 C01U H01U 120.3 . . ?
 C021 C01U C020 119.5(2) . . ?
 C01U C020 H020 119.9 . . ?
 C01U C020 C021 120.2(3) . 2_676 ?
 C021 C020 H020 119.9 2_676 . ?
 C01U C021 C020 120.3(3) . 2_676 ?
 C01U C021 H021 119.9 . . ?
 C020 C021 H021 119.9 2_676 . ?
 C28 C31A H31C 108.8 . . ?
 C28 C31A H31D 108.8 . . ?
 C35A C31A C28 113.9(3) . . ?
 C35A C31A H31C 108.8 . . ?
 C35A C31A H31D 108.8 . . ?
 H31C C31A H31D 107.7 . . ?
 C28 C30A H30D 109.5 . . ?
 C28 C30A H30E 109.5 . . ?
 C28 C30A H30F 109.5 . . ?
 H30D C30A H30E 109.5 . . ?
 H30D C30A H30F 109.5 . . ?
 H30E C30A H30F 109.5 . . ?
 C28 C29A H29D 109.5 . . ?
 C28 C29A H29E 109.5 . . ?
 C28 C29A H29F 109.5 . . ?
 H29D C29A H29E 109.5 . . ?
 H29D C29A H29F 109.5 . . ?
 H29E C29A H29F 109.5 . . ?
 C31B C35B C32 112.0(4) . . ?
 C31B C35B H35C 109.2 . . ?
 C31B C35B H35D 109.2 . . ?
 C32 C35B H35C 109.2 . . ?
 C32 C35B H35D 109.2 . . ?
 H35C C35B H35D 107.9 . . ?
 C32 C34A H34D 109.5 . . ?
 C32 C34A H34E 109.5 . . ?
 C32 C34A H34F 109.5 . . ?
 H34D C34A H34E 109.5 . . ?
 H34D C34A H34F 109.5 . . ?
 H34E C34A H34F 109.5 . . ?
 C32 C33A H33D 109.5 . . ?
 C32 C33A H33E 109.5 . . ?
 C32 C33A H33F 109.5 . . ?
 H33D C33A H33E 109.5 . . ?
 H33D C33A H33F 109.5 . . ?
 H33E C33A H33F 109.5 . . ?
 C57 C60A H60C 109.8 . . ?
 C57 C60A H60D 109.8 . . ?
 H60C C60A H60D 108.2 . . ?
 C64A C60A C57 109.6(10) . . ?
 C64A C60A H60C 109.8 . . ?
 C64A C60A H60D 109.8 . . ?
 C61 C64A H64C 110.4 . . ?
 C61 C64A H64D 110.4 . . ?
 C60A C64A C61 106.4(9) . . ?
 C60A C64A H64C 110.4 . . ?
 C60A C64A H64D 110.4 . . ?
 H64C C64A H64D 108.6 . . ?
 C61 C62A H62D 109.5 . . ?
 C61 C62A H62E 109.5 . . ?
 C61 C62A H62F 109.5 . . ?
 H62D C62A H62E 109.5 . . ?
 H62D C62A H62F 109.5 . . ?
 H62E C62A H62F 109.5 . . ?
 C40 C43A H43C 109.3 . . ?
 C40 C43A H43D 109.3 . . ?
 H43C C43A H43D 107.9 . . ?
 C39A C43A C40 111.7(9) . . ?
 C39A C43A H43C 109.3 . . ?
 C39A C43A H43D 109.3 . . ?
 C36 C39A H39C 110.2 . . ?
 C36 C39A H39D 110.2 . . ?
 C43A C39A C36 107.6(7) . . ?
 C43A C39A H39C 110.2 . . ?
 C43A C39A H39D 110.2 . . ?
 H39C C39A H39D 108.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 N1 C1 C2 C3 177.76(16) . . . . ?
 N1 C1 C2 C15 -4.1(3) . . . . ?
 N1 C1 C6 C5 -177.04(16) . . . . ?
 N1 C1 C6 C44 1.3(3) . . . . ?
 N1 C73 C74 C75 -107.5(2) . . . . ?
 N1 C74 C75 C76 -179.51(19) . . . . ?
 N1 C74 C75 C80 -4.3(3) . . . . ?
 C1 N1 C73 C74 -113.5(2) . . . . ?
 C1 N1 C74 C73 107.9(2) . . . . ?
 C1 N1 C74 C75 -142.91(19) . . . . ?
 C1 C2 C3 C4 -1.7(3) . . . . ?
 C1 C2 C3 C8 -179.70(16) . . . . ?
 C1 C2 C15 C7 165.48(18) . . . . ?
 C1 C2 C15 C16 -74.5(2) . . . . ?
 C1 C2 C15 C27 47.3(3) . . . . ?
 C1 C6 C44 C11 -168.66(18) . . . . ?
 C1 C6 C44 C45 69.1(2) . . . . ?
 C1 C6 C44 C56 -49.3(3) . . . . ?
 C2 C1 C6 C5 -3.0(3) . . . . ?
 C2 C1 C6 C44 175.40(17) . . . . ?
 C2 C3 C4 C5 -1.3(3) . . . . ?
 C2 C3 C8 C7 13.7(2) . . . . ?
 C2 C3 C8 C9 -107.11(19) . . . . ?
 C2 C3 C8 C10 131.74(17) . . . . ?
 C2 C15 C16 C17 -34.9(3) . . . . ?
 C2 C15 C16 C21 142.05(17) . . . . ?
 C2 C15 C27 C22 -139.48(18) . . . . ?
 C2 C15 C27 C26 48.1(3) . . . . ?
 C3 C2 C15 C7 -16.24(19) . . . . ?
 C3 C2 C15 C16 103.82(18) . . . . ?
 C3 C2 C15 C27 -134.44(18) . . . . ?
 C3 C4 C5 C6 2.3(3) . . . . ?
 C3 C4 C5 C12 -176.45(17) . . . . ?
 C4 C3 C8 C7 -164.13(18) . . . . ?
 C4 C3 C8 C9 75.0(2) . . . . ?
 C4 C3 C8 C10 -46.1(3) . . . . ?
 C4 C5 C6 C1 -0.1(3) . . . . ?
 C4 C5 C6 C44 -178.71(16) . . . . ?
 C4 C5 C12 C11 168.59(18) . . . . ?
 C4 C5 C12 C13 50.1(2) . . . . ?
 C4 C5 C12 C14 -72.3(2) . . . . ?
 C5 C6 C44 C11 9.82(19) . . . . ?
 C5 C6 C44 C45 -112.38(18) . . . . ?
 C5 C6 C44 C56 129.16(18) . . . . ?
 C6 C1 C2 C3 3.8(3) . . . . ?
 C6 C1 C2 C15 -178.03(17) . . . . ?
 C6 C5 C12 C11 -10.2(2) . . . . ?
 C6 C5 C12 C13 -128.66(18) . . . . ?
 C6 C5 C12 C14 108.91(19) . . . . ?
 C6 C44 C45 C46 47.0(3) . . . . ?
 C6 C44 C45 C50 -132.15(18) . . . . ?
 C6 C44 C56 C51 130.32(18) . . . . ?
 C6 C44 C56 C55 -55.7(3) . . . . ?
 C7 C15 C16 C17 79.3(2) . . . . ?
 C7 C15 C16 C21 -103.72(19) . . . . ?
 C7 C15 C27 C22 105.14(18) . . . . ?
 C7 C15 C27 C26 -67.2(2) . . . . ?
 C8 C3 C4 C5 176.34(17) . . . . ?
 C8 C7 C15 C2 24.92(18) . . . . ?
 C8 C7 C15 C16 -97.34(18) . . . . ?
 C8 C7 C15 C27 153.35(15) . . . . ?
 C11 C44 C45 C46 -70.0(3) . . . . ?
 C11 C44 C45 C50 110.87(18) . . . . ?
 C11 C44 C56 C51 -114.33(18) . . . . ?
 C11 C44 C56 C55 59.6(3) . . . . ?
 C12 C5 C6 C1 178.78(16) . . . . ?
 C12 C5 C6 C44 0.2(2) . . . . ?
 C12 C11 C44 C6 -16.14(19) . . . . ?
 C12 C11 C44 C45 108.97(18) . . . . ?
 C12 C11 C44 C56 -140.23(16) . . . . ?
 C15 C2 C3 C4 179.79(16) . . . . ?
 C15 C2 C3 C8 1.8(2) . . . . ?
 C15 C7 C8 C3 -23.72(18) . . . . ?
 C15 C7 C8 C9 96.77(19) . . . . ?
 C15 C7 C8 C10 -143.31(16) . . . . ?
 C15 C16 C17 C18 178.64(19) . . . . ?
 C15 C16 C21 C20 -179.38(18) . . . . ?
 C15 C16 C21 C22 -4.5(2) . . . . ?
 C16 C15 C27 C22 -11.4(2) . . . . ?
 C16 C15 C27 C26 176.20(19) . . . . ?
 C16 C17 C18 C19 0.1(3) . . . . ?
 C16 C17 C18 C36 179.65(19) . . . . ?
 C16 C21 C22 C23 177.1(2) . . . . ?
 C16 C21 C22 C27 -3.2(2) . . . . ?
 C17 C16 C21 C20 -2.1(3) . . . . ?
 C17 C16 C21 C22 172.83(18) . . . . ?
 C17 C18 C19 C20 -1.9(3) . . . . ?
 C17 C18 C19 C40 -179.24(19) . . . . ?
 C17 C18 C36 C37 -72.0(3) . . . . ?
 C17 C18 C36 C38 48.4(3) . . . . ?
 C17 C18 C36 C39 163.7(2) . . . . ?
 C17 C18 C36 C39A -169.0(7) . . . . ?
 C18 C19 C20 C21 1.8(3) . . . . ?
 C18 C19 C40 C41 111.2(2) . . . . ?
 C18 C19 C40 C42 -130.3(2) . . . . ?
 C18 C19 C40 C43 -15.5(3) . . . . ?
 C18 C19 C40 C43A 20.6(6) . . . . ?
 C18 C36 C39 C43 48.1(3) . . . . ?
 C18 C36 C39A C43A -44.2(12) . . . . ?
 C19 C18 C36 C37 107.6(2) . . . . ?
 C19 C18 C36 C38 -132.0(2) . . . . ?
 C19 C18 C36 C39 -16.7(3) . . . . ?
 C19 C18 C36 C39A 10.5(7) . . . . ?
 C19 C20 C21 C16 0.2(3) . . . . ?
 C19 C20 C21 C22 -173.3(2) . . . . ?
 C19 C40 C43 C39 46.6(3) . . . . ?
 C19 C40 C43A C39A -57.3(9) . . . . ?
 C20 C19 C40 C41 -66.1(3) . . . . ?
 C20 C19 C40 C42 52.3(3) . . . . ?
 C20 C19 C40 C43 167.1(2) . . . . ?
 C20 C19 C40 C43A -156.8(5) . . . . ?
 C20 C21 C22 C23 -8.8(4) . . . . ?
 C20 C21 C22 C27 171.0(2) . . . . ?
 C21 C16 C17 C18 1.9(3) . . . . ?
 C21 C22 C23 C24 178.5(2) . . . . ?
 C21 C22 C27 C15 9.5(2) . . . . ?
 C21 C22 C27 C26 -177.18(17) . . . . ?
 C22 C23 C24 C25 -1.8(3) . . . . ?
 C22 C23 C24 C32 175.12(19) . . . . ?
 C23 C22 C27 C15 -170.69(18) . . . . ?
 C23 C22 C27 C26 2.6(3) . . . . ?
 C23 C24 C25 C26 3.3(3) . . . . ?
 C23 C24 C25 C28 -175.79(18) . . . . ?
 C23 C24 C32 C33B -50.8(4) . . . . ?
 C23 C24 C32 C34B 70.4(4) . . . . ?
 C23 C24 C32 C35A 162.2(3) . . . . ?
 C23 C24 C32 C35B -166.0(3) . . . . ?
 C23 C24 C32 C34A 44.9(4) . . . . ?
 C23 C24 C32 C33A -73.5(4) . . . . ?
 C24 C25 C26 C27 -2.0(3) . . . . ?
 C24 C25 C28 C29B -141.0(4) . . . . ?
 C24 C25 C28 C30B 99.5(4) . . . . ?
 C24 C25 C28 C31B 9.5(4) . . . . ?
 C24 C25 C28 C31A -19.3(3) . . . . ?
 C24 C25 C28 C30A 130.4(4) . . . . ?
 C24 C25 C28 C29A -112.0(4) . . . . ?
 C24 C32 C35A C31A 47.2(5) . . . . ?
 C24 C32 C35B C31B -46.4(5) . . . . ?
 C25 C24 C32 C33B 126.0(4) . . . . ?
 C25 C24 C32 C34B -112.8(4) . . . . ?
 C25 C24 C32 C35A -21.0(4) . . . . ?
 C25 C24 C32 C35B 10.8(4) . . . . ?
 C25 C24 C32 C34A -138.4(4) . . . . ?
 C25 C24 C32 C33A 103.3(4) . . . . ?
 C25 C26 C27 C15 170.79(18) . . . . ?
 C25 C26 C27 C22 -1.0(3) . . . . ?
 C25 C28 C31B C35B -44.7(5) . . . . ?
 C25 C28 C31A C35A 47.6(5) . . . . ?
 C26 C25 C28 C29B 39.9(4) . . . . ?
 C26 C25 C28 C30B -79.6(4) . . . . ?
 C26 C25 C28 C31B -169.7(3) . . . . ?
 C26 C25 C28 C31A 161.5(3) . . . . ?
 C26 C25 C28 C30A -48.7(4) . . . . ?
 C26 C25 C28 C29A 68.9(4) . . . . ?
 C27 C15 C16 C17 -167.5(2) . . . . ?
 C27 C15 C16 C21 9.5(2) . . . . ?
 C27 C22 C23 C24 -1.2(3) . . . . ?
 C28 C25 C26 C27 177.17(17) . . . . ?
 C28 C31B C35B C32 65.7(6) . . . . ?
 C29B C28 C31B C35B 100.7(6) . . . . ?
 C30B C28 C31B C35B -151.0(5) . . . . ?
 C32 C24 C25 C26 -173.41(18) . . . . ?
 C32 C24 C25 C28 7.5(3) . . . . ?
 C32 C35A C31A C28 -64.0(6) . . . . ?
 C33B C32 C35B C31B -163.6(5) . . . . ?
 C34B C32 C35B C31B 77.0(6) . . . . ?
 C36 C18 C19 C20 178.54(19) . . . . ?
 C36 C18 C19 C40 1.2(3) . . . . ?
 C36 C39 C43 C40 -65.8(3) . . . . ?
 C37 C36 C39 C43 -74.0(3) . . . . ?
 C37 C36 C39A C43A -154.7(10) . . . . ?
 C38 C36 C39 C43 167.1(2) . . . . ?
 C38 C36 C39A C43A 92.4(11) . . . . ?
 C40 C19 C20 C21 179.21(19) . . . . ?
 C40 C43A C39A C36 71.7(13) . . . . ?
 C41 C40 C43 C39 -77.6(3) . . . . ?
 C41 C40 C43A C39A -166.4(9) . . . . ?
 C42 C40 C43 C39 165.6(2) . . . . ?
 C42 C40 C43A C39A 83.9(10) . . . . ?
 C44 C11 C12 C5 16.14(19) . . . . ?
 C44 C11 C12 C13 135.81(16) . . . . ?
 C44 C11 C12 C14 -102.54(18) . . . . ?
 C44 C45 C46 C47 179.50(19) . . . . ?
 C44 C45 C50 C49 -177.07(18) . . . . ?
 C44 C45 C50 C51 5.3(2) . . . . ?
 C45 C44 C56 C51 3.7(2) . . . . ?
 C45 C44 C56 C55 177.7(2) . . . . ?
 C45 C46 C47 C48 -2.7(3) . . . . ?
 C45 C46 C47 C57 175.06(19) . . . . ?
 C45 C50 C51 C52 175.3(2) . . . . ?
 C45 C50 C51 C56 -2.8(2) . . . . ?
 C46 C45 C50 C49 3.7(3) . . . . ?
 C46 C45 C50 C51 -173.98(18) . . . . ?
 C46 C47 C48 C49 4.6(3) . . . . ?
 C46 C47 C48 C61 -175.50(19) . . . . ?
 C46 C47 C57 C58 65.9(3) . . . . ?
 C46 C47 C57 C59 -53.5(3) . . . . ?
 C46 C47 C57 C60 -165.2(2) . . . . ?
 C46 C47 C57 C60A 159.6(5) . . . . ?
 C47 C48 C49 C50 -2.4(3) . . . . ?
 C47 C48 C61 C64 8.2(3) . . . . ?
 C47 C48 C61 C63 122.1(2) . . . . ?
 C47 C48 C61 C62 -112.3(3) . . . . ?
 C47 C48 C61 C64A -20.3(8) . . . . ?
 C47 C48 C61 C62A -140.8(7) . . . . ?
 C47 C57 C60 C64 -46.9(3) . . . . ?
 C47 C57 C60A C64A 55.7(9) . . . . ?
 C48 C47 C57 C58 -116.5(2) . . . . ?
 C48 C47 C57 C59 124.2(2) . . . . ?
 C48 C47 C57 C60 12.5(3) . . . . ?
 C48 C47 C57 C60A -22.7(6) . . . . ?
 C48 C49 C50 C45 -1.8(3) . . . . ?
 C48 C49 C50 C51 175.3(2) . . . . ?
 C48 C61 C64 C60 -43.7(4) . . . . ?
 C48 C61 C64A C60A 51.9(12) . . . . ?
 C49 C48 C61 C64 -171.8(2) . . . . ?
 C49 C48 C61 C63 -58.0(3) . . . . ?
 C49 C48 C61 C62 67.7(3) . . . . ?
 C49 C48 C61 C64A 159.6(7) . . . . ?
 C49 C48 C61 C62A 39.1(7) . . . . ?
 C49 C50 C51 C52 -2.0(4) . . . . ?
 C49 C50 C51 C56 179.9(2) . . . . ?
 C50 C45 C46 C47 -1.4(3) . . . . ?
 C50 C51 C52 C53 179.3(2) . . . . ?
 C50 C51 C56 C44 -0.8(2) . . . . ?
 C50 C51 C56 C55 -175.41(18) . . . . ?
 C51 C52 C53 C54 -3.9(3) . . . . ?
 C51 C52 C53 C69 173.90(18) . . . . ?
 C52 C51 C56 C44 -179.19(17) . . . . ?
 C52 C51 C56 C55 6.2(3) . . . . ?
 C52 C53 C54 C55 7.2(3) . . . . ?
 C52 C53 C54 C65 -171.33(19) . . . . ?
 C52 C53 C69 C70 66.1(2) . . . . ?
 C52 C53 C69 C71 -53.1(2) . . . . ?
 C52 C53 C69 C72 -172.22(18) . . . . ?
 C53 C54 C55 C56 -3.9(3) . . . . ?
 C53 C54 C65 C66 128.2(2) . . . . ?
 C53 C54 C65 C67 -112.6(2) . . . . ?
 C53 C54 C65 C68 9.4(3) . . . . ?
 C53 C69 C72 C68 -42.2(2) . . . . ?
 C54 C53 C69 C70 -116.1(2) . . . . ?
 C54 C53 C69 C71 124.6(2) . . . . ?
 C54 C53 C69 C72 5.5(3) . . . . ?
 C54 C55 C56 C44 -176.39(18) . . . . ?
 C54 C55 C56 C51 -2.9(3) . . . . ?
 C54 C65 C68 C72 -46.1(2) . . . . ?
 C55 C54 C65 C66 -50.4(2) . . . . ?
 C55 C54 C65 C67 68.9(3) . . . . ?
 C55 C54 C65 C68 -169.11(19) . . . . ?
 C56 C44 C45 C46 173.8(2) . . . . ?
 C56 C44 C45 C50 -5.4(2) . . . . ?
 C56 C51 C52 C53 -2.8(3) . . . . ?
 C57 C47 C48 C49 -173.1(2) . . . . ?
 C57 C47 C48 C61 6.8(3) . . . . ?
 C57 C60 C64 C61 65.5(4) . . . . ?
 C57 C60A C64A C61 -71.6(12) . . . . ?
 C58 C57 C60 C64 79.5(3) . . . . ?
 C58 C57 C60A C64A 166.5(8) . . . . ?
 C59 C57 C60 C64 -163.3(3) . . . . ?
 C59 C57 C60A C64A -80.6(8) . . . . ?
 C61 C48 C49 C50 177.69(19) . . . . ?
 C63 C61 C64 C60 -160.9(3) . . . . ?
 C63 C61 C64A C60A -84.1(10) . . . . ?
 C62 C61 C64 C60 76.5(4) . . . . ?
 C65 C54 C55 C56 174.73(19) . . . . ?
 C65 C68 C72 C69 65.5(2) . . . . ?
 C66 C65 C68 C72 -166.31(19) . . . . ?
 C67 C65 C68 C72 75.2(2) . . . . ?
 C69 C53 C54 C55 -170.51(18) . . . . ?
 C69 C53 C54 C65 11.0(3) . . . . ?
 C70 C69 C72 C68 80.5(2) . . . . ?
 C71 C69 C72 C68 -161.79(19) . . . . ?
 C73 N1 C1 C2 124.5(2) . . . . ?
 C73 N1 C1 C6 -61.6(2) . . . . ?
 C73 N1 C74 C75 109.2(2) . . . . ?
 C73 C74 C75 C76 -110.6(3) . . . . ?
 C73 C74 C75 C80 64.6(3) . . . . ?
 C74 N1 C1 C2 51.7(3) . . . . ?
 C74 N1 C1 C6 -134.43(19) . . . . ?
 C74 C75 C76 C77 175.6(2) . . . . ?
 C74 C75 C80 C79 -175.6(2) . . . . ?
 C75 C76 C77 C78 -0.4(4) . . . . ?
 C76 C75 C80 C79 -0.4(3) . . . . ?
 C76 C77 C78 C79 0.6(4) . . . . ?
 C77 C78 C79 C80 -0.8(4) . . . . ?
 C78 C79 C80 C75 0.7(4) . . . . ?
 C80 C75 C76 C77 0.3(4) . . . . ?
 C020 C01U C021 C020 -0.3(5) . . . 2_676 ?
 C021 C01U C020 C021 0.3(5) . . . 2_676 ?
 C30A C28 C31A C35A -94.3(5) . . . . ?
 C29A C28 C31A C35A 156.5(5) . . . . ?
 C34A C32 C35A C31A 168.0(5) . . . . ?
 C33A C32 C35A C31A -74.6(6) . . . . ?
 C62A C61 C64A C60A 174.5(10) . . . . ?


_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  1.470
_oxdiff_exptl_absorpt_empirical_full_min  0.816
