# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_full_a
_database_code_depnum_ccdc_archive 'CCDC 2191398'
loop_
_audit_author_name
_audit_author_address
'Melinda R Serrato'
;UCSD
United States of America
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_full_a              
;
PROBLEM: Short Inter D...A Contact  O1'      ..O1'      .       2.83 Ang.
RESPONSE: Oxygen radical - Oxygen radical short interaction in the solid state.
;
# Added during the CSD deposition process: Tuesday 22 November 2022 03:57 PM
# end Validation Reply Form

_audit_creation_date             2022-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H41 N2 O'
_chemical_formula_sum            'C25 H41 N2 O'
_chemical_formula_weight         385.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.3426(7)
_cell_length_b                   13.6019(9)
_cell_length_c                   19.5752(13)
_cell_angle_alpha                75.524(2)
_cell_angle_beta                 76.840(2)
_cell_angle_gamma                89.604(2)
_cell_volume                     2342.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 128767 reflections, Rint = 0.1724
 (20892 with I > 3sig(I), Rint = 0.0692)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16889
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.455
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4908
_reflns_number_total             8638
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      0.979
_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)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1566
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C20'(H20'), C23'(H23')
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C14(H14A,H14B), C16(H16A,H16B), C4'(H4'A,H4'B), C14'(H14C,H14D),
 C16'(H16C,H16D)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C8'(H8'), C9'(H9'), C10'(H10')
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C12'(H12D,H12E,H12F),
 C13'(H13D,H13E,H13F), C15'(H15D,H15E,H15F), C17'(H17D,H17E,H17F), C18'(H18D,
 H18E,H18F), C19'(H19D,H19E,H19F), C21'(H21D,H21E,H21F), C22'(H22D,H22E,H22F),
 C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F)
;
_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
O1 O 0.90181(18) 0.44417(13) 0.85183(9) 0.0387(4) Uani 1 1 d . . . . .
N1 N 0.8304(2) 0.22851(14) 0.87713(10) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.7161(2) 0.44847(15) 0.95361(10) 0.0313(5) Uani 1 1 d . . . . .
C1 C 0.7671(3) 0.28890(17) 0.92182(12) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.8018(3) 0.39256(18) 0.90672(12) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.6579(3) 0.22540(18) 0.98802(12) 0.0312(6) Uani 1 1 d . . . . .
C4 C 0.6778(3) 0.11597(18) 0.97911(13) 0.0386(7) Uani 1 1 d . . . . .
H4A H 0.726052 0.076235 1.016482 0.046 Uiso 1 1 calc R U . . .
H4B H 0.580428 0.082081 0.985519 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7723(3) 0.12014(18) 0.90342(13) 0.0324(6) Uani 1 1 d . . . . .
C6 C 0.9303(3) 0.26384(17) 0.80685(12) 0.0279(6) Uani 1 1 d . . . . .
C7 C 0.8757(3) 0.30089(18) 0.74458(13) 0.0308(6) Uani 1 1 d . . . . .
C8 C 0.9764(3) 0.32387(19) 0.67748(13) 0.0373(6) Uani 1 1 d . . . . .
H8 H 0.941761 0.347368 0.634518 0.045 Uiso 1 1 calc R U . . .
C9 C 1.1248(3) 0.3133(2) 0.67204(14) 0.0405(7) Uani 1 1 d . . . . .
H9 H 1.190987 0.326820 0.625663 0.049 Uiso 1 1 calc R U . . .
C10 C 1.1775(3) 0.28297(19) 0.73404(14) 0.0371(6) Uani 1 1 d . . . . .
H10 H 1.280567 0.278468 0.729814 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0825(3) 0.25881(18) 0.80282(13) 0.0315(6) Uani 1 1 d . . . . .
C12 C 0.6335(3) 0.52372(19) 0.91221(14) 0.0409(7) Uani 1 1 d . . . . .
H12A H 0.577523 0.489874 0.887087 0.061 Uiso 1 1 calc R U . . .
H12B H 0.702241 0.576012 0.876513 0.061 Uiso 1 1 calc R U . . .
H12C H 0.565507 0.555444 0.945414 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8075(3) 0.4993(2) 0.98708(15) 0.0477(7) Uani 1 1 d . . . . .
H13A H 0.866344 0.449380 1.012434 0.071 Uiso 1 1 calc R U . . .
H13B H 0.744451 0.531278 1.021822 0.071 Uiso 1 1 calc R U . . .
H13C H 0.873133 0.551471 0.949480 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5012(3) 0.25886(19) 0.98399(13) 0.0337(6) Uani 1 1 d . . . . .
H14A H 0.498377 0.332484 0.981283 0.040 Uiso 1 1 calc R U . . .
H14B H 0.481745 0.249340 0.938344 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3773(3) 0.2035(2) 1.04668(15) 0.0484(8) Uani 1 1 d . . . . .
H15A H 0.388760 0.218208 1.091708 0.073 Uiso 1 1 calc R U . . .
H15B H 0.380920 0.130063 1.051512 0.073 Uiso 1 1 calc R U . . .
H15C H 0.282363 0.226413 1.037197 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6918(3) 0.2326(2) 1.06002(13) 0.0399(7) Uani 1 1 d . . . . .
H16A H 0.667089 0.300744 1.067139 0.048 Uiso 1 1 calc R U . . .
H16B H 0.626576 0.181898 1.100114 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8496(3) 0.2154(2) 1.06563(15) 0.0547(8) Uani 1 1 d . . . . .
H17A H 0.914730 0.269508 1.029657 0.082 Uiso 1 1 calc R U . . .
H17B H 0.877327 0.149428 1.056453 0.082 Uiso 1 1 calc R U . . .
H17C H 0.858656 0.216089 1.114398 0.082 Uiso 1 1 calc R U . . .
C18 C 0.8966(3) 0.04732(18) 0.90660(14) 0.0376(6) Uani 1 1 d . . . . .
H18A H 0.962420 0.058459 0.858291 0.056 Uiso 1 1 calc R U . . .
H18B H 0.855249 -0.022922 0.922728 0.056 Uiso 1 1 calc R U . . .
H18C H 0.952052 0.059565 0.940830 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6803(3) 0.0949(2) 0.85397(15) 0.0399(7) Uani 1 1 d . . . . .
H19A H 0.741480 0.106058 0.804583 0.060 Uiso 1 1 calc R U . . .
H19B H 0.596797 0.138812 0.853599 0.060 Uiso 1 1 calc R U . . .
H19C H 0.643843 0.023556 0.872076 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1453(3) 0.23848(18) 0.86965(14) 0.0332(6) Uani 1 1 d . . . . .
H20 H 1.062042 0.215194 0.913256 0.040 Uiso 1 1 calc R U . . .
C21 C 1.2577(3) 0.15567(19) 0.87130(15) 0.0396(7) Uani 1 1 d . . . . .
H21A H 1.344076 0.179100 0.831147 0.059 Uiso 1 1 calc R U . . .
H21B H 1.213018 0.093611 0.866344 0.059 Uiso 1 1 calc R U . . .
H21C H 1.287732 0.141401 0.917472 0.059 Uiso 1 1 calc R U . . .
C22 C 1.2156(3) 0.33713(19) 0.87461(16) 0.0443(7) Uani 1 1 d . . . . .
H22A H 1.250401 0.324567 0.919483 0.066 Uiso 1 1 calc R U . . .
H22B H 1.142524 0.389144 0.874695 0.066 Uiso 1 1 calc R U . . .
H22C H 1.298942 0.360783 0.832823 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7169(3) 0.32610(19) 0.74721(13) 0.0335(6) Uani 1 1 d . . . . .
H23 H 0.659501 0.299115 0.798391 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6468(3) 0.2787(2) 0.69896(15) 0.0478(7) Uani 1 1 d . . . . .
H24A H 0.544358 0.297789 0.703390 0.072 Uiso 1 1 calc R U . . .
H24B H 0.649476 0.204536 0.714135 0.072 Uiso 1 1 calc R U . . .
H24C H 0.701483 0.303425 0.648372 0.072 Uiso 1 1 calc R U . . .
C25 C 0.7043(3) 0.4418(2) 0.72689(15) 0.0447(7) Uani 1 1 d . . . . .
H25A H 0.754341 0.469841 0.675889 0.067 Uiso 1 1 calc R U . . .
H25B H 0.750332 0.471956 0.757675 0.067 Uiso 1 1 calc R U . . .
H25C H 0.600237 0.457460 0.734134 0.067 Uiso 1 1 calc R U . . .
O1' O 0.4218(2) 0.91307(13) 0.54985(9) 0.0423(5) Uani 1 1 d . . . . .
N1' N 0.2337(2) 0.76698(14) 0.66612(10) 0.0306(5) Uani 1 1 d . . . . .
N2' N 0.3783(2) 0.82401(15) 0.46629(10) 0.0335(5) Uani 1 1 d . . . . .
C1' C 0.2660(3) 0.76340(18) 0.59422(13) 0.0319(6) Uani 1 1 d . . . . .
C2' C 0.3550(3) 0.83429(18) 0.53864(13) 0.0312(6) Uani 1 1 d . . . . .
C3' C 0.1814(3) 0.67254(19) 0.58663(13) 0.0398(7) Uani 1 1 d . . . . .
C4' C 0.1010(4) 0.6198(2) 0.66586(14) 0.0536(8) Uani 1 1 d . . . . .
H4'A H -0.006492 0.615422 0.669847 0.064 Uiso 1 1 calc R U . . .
H4'B H 0.134234 0.549933 0.679753 0.064 Uiso 1 1 calc R U . . .
C5' C 0.1344(3) 0.68104(18) 0.71698(13) 0.0341(6) Uani 1 1 d . . . . .
C6' C 0.2872(3) 0.84638(17) 0.69232(12) 0.0276(6) Uani 1 1 d . . . . .
C7' C 0.4221(3) 0.83594(18) 0.71295(12) 0.0302(6) Uani 1 1 d . . . . .
C8' C 0.4673(3) 0.90992(18) 0.74276(12) 0.0321(6) Uani 1 1 d . . . . .
H8' H 0.557459 0.903859 0.757757 0.038 Uiso 1 1 calc R U . . .
C9' C 0.3829(3) 0.99199(19) 0.75086(13) 0.0342(6) Uani 1 1 d . . . . .
H9' H 0.413462 1.040475 0.772862 0.041 Uiso 1 1 calc R U . . .
C10' C 0.2547(3) 1.00339(19) 0.72702(13) 0.0348(6) Uani 1 1 d . . . . .
H10' H 0.199177 1.061205 0.731417 0.042 Uiso 1 1 calc R U . . .
C11' C 0.2043(3) 0.93202(18) 0.69656(12) 0.0310(6) Uani 1 1 d . . . . .
C12' C 0.5315(3) 0.8050(2) 0.43671(15) 0.0512(8) Uani 1 1 d . . . . .
H12D H 0.594975 0.864299 0.432423 0.077 Uiso 1 1 calc R U . . .
H12E H 0.540844 0.792567 0.388713 0.077 Uiso 1 1 calc R U . . .
H12F H 0.561220 0.745242 0.469205 0.077 Uiso 1 1 calc R U . . .
C13' C 0.3331(3) 0.9141(2) 0.41885(14) 0.0448(7) Uani 1 1 d . . . . .
H13D H 0.232608 0.928742 0.440567 0.067 Uiso 1 1 calc R U . . .
H13E H 0.336488 0.901512 0.371371 0.067 Uiso 1 1 calc R U . . .
H13F H 0.400123 0.972372 0.412859 0.067 Uiso 1 1 calc R U . . .
C14' C 0.2814(4) 0.5995(2) 0.55179(15) 0.0497(8) Uani 1 1 d . . . . .
H14C H 0.220140 0.539735 0.552912 0.060 Uiso 1 1 calc R U . . .
H14D H 0.323707 0.634158 0.500238 0.060 Uiso 1 1 calc R U . . .
C15' C 0.4061(4) 0.5622(2) 0.58734(17) 0.0675(10) Uani 1 1 d . . . . .
H15D H 0.462924 0.515595 0.562102 0.101 Uiso 1 1 calc R U . . .
H15E H 0.365943 0.526591 0.638274 0.101 Uiso 1 1 calc R U . . .
H15F H 0.470446 0.620332 0.584709 0.101 Uiso 1 1 calc R U . . .
C16' C 0.0676(3) 0.7124(2) 0.54151(15) 0.0462(7) Uani 1 1 d . . . . .
H16C H 0.005897 0.759722 0.564999 0.055 Uiso 1 1 calc R U . . .
H16D H 0.121728 0.752379 0.492986 0.055 Uiso 1 1 calc R U . . .
C17' C -0.0342(4) 0.6333(3) 0.53098(16) 0.0636(10) Uani 1 1 d . . . . .
H17D H 0.024665 0.585986 0.507235 0.095 Uiso 1 1 calc R U . . .
H17E H -0.099343 0.667293 0.500633 0.095 Uiso 1 1 calc R U . . .
H17F H -0.093526 0.595597 0.578300 0.095 Uiso 1 1 calc R U . . .
C18' C -0.0074(3) 0.7170(2) 0.75734(15) 0.0448(7) Uani 1 1 d . . . . .
H18D H -0.066800 0.658270 0.791249 0.067 Uiso 1 1 calc R U . . .
H18E H -0.063060 0.751925 0.722404 0.067 Uiso 1 1 calc R U . . .
H18F H 0.016707 0.763907 0.784292 0.067 Uiso 1 1 calc R U . . .
C19' C 0.2090(3) 0.6189(2) 0.77406(14) 0.0461(7) Uani 1 1 d . . . . .
H19D H 0.237040 0.662911 0.802123 0.069 Uiso 1 1 calc R U . . .
H19E H 0.297092 0.590299 0.750129 0.069 Uiso 1 1 calc R U . . .
H19F H 0.140688 0.563672 0.806641 0.069 Uiso 1 1 calc R U . . .
C20' C 0.0720(3) 0.9538(2) 0.66380(13) 0.0368(6) Uani 1 1 d . . . . .
H20' H 0.043759 0.890914 0.651184 0.044 Uiso 1 1 calc R U . . .
C21' C -0.0614(3) 0.9815(2) 0.71560(15) 0.0456(7) Uani 1 1 d . . . . .
H21D H -0.039835 1.046639 0.724988 0.068 Uiso 1 1 calc R U . . .
H21E H -0.083359 0.928469 0.761384 0.068 Uiso 1 1 calc R U . . .
H21F H -0.146494 0.987112 0.693690 0.068 Uiso 1 1 calc R U . . .
C22' C 0.1103(3) 1.0396(2) 0.59343(14) 0.0450(7) Uani 1 1 d . . . . .
H22D H 0.132074 1.103311 0.604792 0.067 Uiso 1 1 calc R U . . .
H22E H 0.026601 1.047763 0.570416 0.067 Uiso 1 1 calc R U . . .
H22F H 0.196553 1.022543 0.560239 0.067 Uiso 1 1 calc R U . . .
C23' C 0.5259(3) 0.75331(19) 0.69881(13) 0.0339(6) Uani 1 1 d . . . . .
H23' H 0.472074 0.703053 0.682907 0.041 Uiso 1 1 calc R U . . .
C24' C 0.5752(3) 0.6965(2) 0.76652(14) 0.0442(7) Uani 1 1 d . . . . .
H24D H 0.632672 0.743411 0.781871 0.066 Uiso 1 1 calc R U . . .
H24E H 0.635995 0.640848 0.755640 0.066 Uiso 1 1 calc R U . . .
H24F H 0.488508 0.668688 0.805541 0.066 Uiso 1 1 calc R U . . .
C25' C 0.6618(3) 0.7967(2) 0.63744(14) 0.0395(7) Uani 1 1 d . . . . .
H25D H 0.721706 0.740920 0.626089 0.059 Uiso 1 1 calc R U . . .
H25E H 0.720328 0.842887 0.652937 0.059 Uiso 1 1 calc R U . . .
H25F H 0.630046 0.834049 0.594181 0.059 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
O1 C2 1.302(3) . ?
N1 C1 1.381(3) . ?
N1 C5 1.496(3) . ?
N1 C6 1.444(3) . ?
N2 C2 1.438(3) . ?
N2 C12 1.470(3) . ?
N2 C13 1.458(3) . ?
C1 C2 1.391(3) . ?
C1 C3 1.522(3) . ?
C3 C4 1.547(3) . ?
C3 C14 1.544(4) . ?
C3 C16 1.539(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.530(3) . ?
C5 C18 1.523(3) . ?
C5 C19 1.530(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.395(3) . ?
C7 C23 1.513(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C20 1.516(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 C15 1.522(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.534(3) . ?
C20 C22 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.526(4) . ?
C23 C25 1.534(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1' C2' 1.332(3) . ?
N1' C1' 1.384(3) . ?
N1' C5' 1.493(3) . ?
N1' C6' 1.443(3) . ?
N2' C2' 1.425(3) . ?
N2' C12' 1.464(3) . ?
N2' C13' 1.464(3) . ?
C1' C2' 1.371(3) . ?
C1' C3' 1.527(3) . ?
C3' C4' 1.551(3) . ?
C3' C14' 1.537(4) . ?
C3' C16' 1.544(4) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C4' C5' 1.534(4) . ?
C5' C18' 1.525(4) . ?
C5' C19' 1.524(4) . ?
C6' C7' 1.404(3) . ?
C6' C11' 1.403(3) . ?
C7' C8' 1.394(3) . ?
C7' C23' 1.516(3) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.383(3) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.376(4) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.394(3) . ?
C11' C20' 1.513(4) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C15' 1.511(4) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C16' C17' 1.524(4) . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20' 1.0000 . ?
C20' C21' 1.527(4) . ?
C20' C22' 1.538(3) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23' 1.0000 . ?
C23' C24' 1.525(3) . ?
C23' C25' 1.538(3) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 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
C1 N1 C5 113.71(18) . . ?
C1 N1 C6 125.70(19) . . ?
C6 N1 C5 120.19(18) . . ?
C2 N2 C12 109.63(19) . . ?
C2 N2 C13 112.1(2) . . ?
C13 N2 C12 109.8(2) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 C3 110.18(19) . . ?
C2 C1 C3 126.5(2) . . ?
O1 C2 N2 117.0(2) . . ?
O1 C2 C1 125.4(2) . . ?
C1 C2 N2 117.5(2) . . ?
C1 C3 C4 103.02(19) . . ?
C1 C3 C14 108.73(18) . . ?
C1 C3 C16 112.9(2) . . ?
C14 C3 C4 111.0(2) . . ?
C16 C3 C4 110.1(2) . . ?
C16 C3 C14 110.9(2) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 109.25(19) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N1 C5 C4 102.49(19) . . ?
N1 C5 C18 111.4(2) . . ?
N1 C5 C19 110.90(19) . . ?
C4 C5 C19 111.6(2) . . ?
C18 C5 C4 111.7(2) . . ?
C18 C5 C19 108.7(2) . . ?
C7 C6 N1 120.4(2) . . ?
C7 C6 C11 121.5(2) . . ?
C11 C6 N1 118.1(2) . . ?
C6 C7 C23 123.4(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C23 118.7(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C20 122.4(2) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C20 119.7(2) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 108.3 . . ?
C3 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C3 115.9(2) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 H16A 108.4 . . ?
C3 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C3 115.4(2) . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20 108.0 . . ?
C11 C20 C21 113.0(2) . . ?
C11 C20 C22 109.8(2) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 110.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23 107.7 . . ?
C7 C23 C24 113.7(2) . . ?
C7 C23 C25 110.0(2) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C25 109.8(2) . . ?
C25 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1' N1' C5' 114.64(19) . . ?
C1' N1' C6' 124.57(19) . . ?
C6' N1' C5' 120.79(18) . . ?
C2' N2' C12' 112.1(2) . . ?
C2' N2' C13' 110.9(2) . . ?
C13' N2' C12' 110.0(2) . . ?
N1' C1' C3' 109.6(2) . . ?
C2' C1' N1' 124.3(2) . . ?
C2' C1' C3' 126.0(2) . . ?
O1' C2' N2' 118.4(2) . . ?
O1' C2' C1' 122.2(2) . . ?
C1' C2' N2' 119.5(2) . . ?
C1' C3' C4' 103.5(2) . . ?
C1' C3' C14' 113.3(2) . . ?
C1' C3' C16' 108.7(2) . . ?
C14' C3' C4' 111.2(2) . . ?
C14' C3' C16' 110.1(2) . . ?
C16' C3' C4' 109.8(2) . . ?
C3' C4' H4'A 109.8 . . ?
C3' C4' H4'B 109.8 . . ?
H4'A C4' H4'B 108.2 . . ?
C5' C4' C3' 109.6(2) . . ?
C5' C4' H4'A 109.8 . . ?
C5' C4' H4'B 109.8 . . ?
N1' C5' C4' 102.61(18) . . ?
N1' C5' C18' 112.6(2) . . ?
N1' C5' C19' 111.6(2) . . ?
C18' C5' C4' 110.5(2) . . ?
C19' C5' C4' 112.5(2) . . ?
C19' C5' C18' 107.1(2) . . ?
C7' C6' N1' 118.8(2) . . ?
C11' C6' N1' 119.7(2) . . ?
C11' C6' C7' 121.5(2) . . ?
C6' C7' C23' 123.2(2) . . ?
C8' C7' C6' 118.0(2) . . ?
C8' C7' C23' 118.6(2) . . ?
C7' C8' H8' 119.5 . . ?
C9' C8' C7' 121.1(2) . . ?
C9' C8' H8' 119.5 . . ?
C8' C9' H9' 120.0 . . ?
C10' C9' C8' 119.9(2) . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 119.3 . . ?
C9' C10' C11' 121.5(2) . . ?
C11' C10' H10' 119.3 . . ?
C6' C11' C20' 122.7(2) . . ?
C10' C11' C6' 117.8(2) . . ?
C10' C11' C20' 119.3(2) . . ?
N2' C12' H12D 109.5 . . ?
N2' C12' H12E 109.5 . . ?
N2' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N2' C13' H13D 109.5 . . ?
N2' C13' H13E 109.5 . . ?
N2' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C3' C14' H14C 108.5 . . ?
C3' C14' H14D 108.5 . . ?
H14C C14' H14D 107.5 . . ?
C15' C14' C3' 115.1(2) . . ?
C15' C14' H14C 108.5 . . ?
C15' C14' H14D 108.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C3' C16' H16C 108.1 . . ?
C3' C16' H16D 108.1 . . ?
H16C C16' H16D 107.3 . . ?
C17' C16' C3' 116.9(3) . . ?
C17' C16' H16C 108.1 . . ?
C17' C16' H16D 108.1 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C5' C18' H18D 109.5 . . ?
C5' C18' H18E 109.5 . . ?
C5' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C5' C19' H19D 109.5 . . ?
C5' C19' H19E 109.5 . . ?
C5' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C11' C20' H20' 107.9 . . ?
C11' C20' C21' 113.1(2) . . ?
C11' C20' C22' 110.7(2) . . ?
C21' C20' H20' 107.9 . . ?
C21' C20' C22' 109.2(2) . . ?
C22' C20' H20' 107.9 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C7' C23' H23' 107.8 . . ?
C7' C23' C24' 112.5(2) . . ?
C7' C23' C25' 111.3(2) . . ?
C24' C23' H23' 107.8 . . ?
C24' C23' C25' 109.5(2) . . ?
C25' C23' H23' 107.8 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 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
N1 C1 C2 O1 -3.8(4) . . . . ?
N1 C1 C2 N2 173.3(2) . . . . ?
N1 C1 C3 C4 5.2(3) . . . . ?
N1 C1 C3 C14 -112.6(2) . . . . ?
N1 C1 C3 C16 123.9(2) . . . . ?
N1 C6 C7 C8 -173.4(2) . . . . ?
N1 C6 C7 C23 12.5(3) . . . . ?
N1 C6 C11 C10 173.4(2) . . . . ?
N1 C6 C11 C20 -12.7(3) . . . . ?
C1 N1 C5 C4 -8.6(3) . . . . ?
C1 N1 C5 C18 -128.2(2) . . . . ?
C1 N1 C5 C19 110.6(2) . . . . ?
C1 N1 C6 C7 -84.1(3) . . . . ?
C1 N1 C6 C11 96.6(3) . . . . ?
C1 C3 C4 C5 -10.6(3) . . . . ?
C1 C3 C14 C15 -179.5(2) . . . . ?
C1 C3 C16 C17 -49.7(3) . . . . ?
C2 C1 C3 C4 -174.4(2) . . . . ?
C2 C1 C3 C14 67.8(3) . . . . ?
C2 C1 C3 C16 -55.7(3) . . . . ?
C3 C1 C2 O1 175.8(2) . . . . ?
C3 C1 C2 N2 -7.1(4) . . . . ?
C3 C4 C5 N1 11.6(3) . . . . ?
C3 C4 C5 C18 131.0(2) . . . . ?
C3 C4 C5 C19 -107.1(2) . . . . ?
C4 C3 C14 C15 67.8(3) . . . . ?
C4 C3 C16 C17 64.8(3) . . . . ?
C5 N1 C1 C2 -178.2(2) . . . . ?
C5 N1 C1 C3 2.2(3) . . . . ?
C5 N1 C6 C7 88.2(3) . . . . ?
C5 N1 C6 C11 -91.1(3) . . . . ?
C6 N1 C1 C2 -5.4(4) . . . . ?
C6 N1 C1 C3 174.9(2) . . . . ?
C6 N1 C5 C4 178.2(2) . . . . ?
C6 N1 C5 C18 58.7(3) . . . . ?
C6 N1 C5 C19 -62.6(3) . . . . ?
C6 C7 C8 C9 -1.6(4) . . . . ?
C6 C7 C23 C24 -130.1(2) . . . . ?
C6 C7 C23 C25 106.3(3) . . . . ?
C6 C11 C20 C21 131.7(2) . . . . ?
C6 C11 C20 C22 -105.1(3) . . . . ?
C7 C6 C11 C10 -5.9(3) . . . . ?
C7 C6 C11 C20 168.1(2) . . . . ?
C7 C8 C9 C10 -2.5(4) . . . . ?
C8 C7 C23 C24 55.8(3) . . . . ?
C8 C7 C23 C25 -67.8(3) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C9 C10 C11 C6 1.6(4) . . . . ?
C9 C10 C11 C20 -172.5(2) . . . . ?
C10 C11 C20 C21 -54.5(3) . . . . ?
C10 C11 C20 C22 68.7(3) . . . . ?
C11 C6 C7 C8 5.9(4) . . . . ?
C11 C6 C7 C23 -168.3(2) . . . . ?
C12 N2 C2 O1 61.6(3) . . . . ?
C12 N2 C2 C1 -115.7(2) . . . . ?
C13 N2 C2 O1 -60.5(3) . . . . ?
C13 N2 C2 C1 122.2(2) . . . . ?
C14 C3 C4 C5 105.6(2) . . . . ?
C14 C3 C16 C17 -172.0(2) . . . . ?
C16 C3 C4 C5 -131.2(2) . . . . ?
C16 C3 C14 C15 -54.9(3) . . . . ?
C23 C7 C8 C9 172.8(2) . . . . ?
N1' C1' C2' O1' 1.5(4) . . . . ?
N1' C1' C2' N2' -178.7(2) . . . . ?
N1' C1' C3' C4' -3.0(3) . . . . ?
N1' C1' C3' C14' -123.6(2) . . . . ?
N1' C1' C3' C16' 113.7(2) . . . . ?
N1' C6' C7' C8' -175.7(2) . . . . ?
N1' C6' C7' C23' 9.4(3) . . . . ?
N1' C6' C11' C10' 175.5(2) . . . . ?
N1' C6' C11' C20' -10.0(3) . . . . ?
C1' N1' C5' C4' -1.8(3) . . . . ?
C1' N1' C5' C18' -120.5(2) . . . . ?
C1' N1' C5' C19' 118.9(2) . . . . ?
C1' N1' C6' C7' -89.2(3) . . . . ?
C1' N1' C6' C11' 90.7(3) . . . . ?
C1' C3' C4' C5' 1.9(3) . . . . ?
C1' C3' C14' C15' 53.1(3) . . . . ?
C1' C3' C16' C17' -176.9(2) . . . . ?
C2' C1' C3' C4' -180.0(3) . . . . ?
C2' C1' C3' C14' 59.4(3) . . . . ?
C2' C1' C3' C16' -63.3(3) . . . . ?
C3' C1' C2' O1' 178.1(2) . . . . ?
C3' C1' C2' N2' -2.1(4) . . . . ?
C3' C4' C5' N1' -0.3(3) . . . . ?
C3' C4' C5' C18' 120.0(3) . . . . ?
C3' C4' C5' C19' -120.4(3) . . . . ?
C4' C3' C14' C15' -63.1(3) . . . . ?
C4' C3' C16' C17' -64.3(3) . . . . ?
C5' N1' C1' C2' -179.8(2) . . . . ?
C5' N1' C1' C3' 3.1(3) . . . . ?
C5' N1' C6' C7' 91.6(3) . . . . ?
C5' N1' C6' C11' -88.5(3) . . . . ?
C6' N1' C1' C2' 1.0(4) . . . . ?
C6' N1' C1' C3' -176.1(2) . . . . ?
C6' N1' C5' C4' 177.5(2) . . . . ?
C6' N1' C5' C18' 58.7(3) . . . . ?
C6' N1' C5' C19' -61.8(3) . . . . ?
C6' C7' C8' C9' -0.9(3) . . . . ?
C6' C7' C23' C24' -130.1(3) . . . . ?
C6' C7' C23' C25' 106.6(3) . . . . ?
C6' C11' C20' C21' 132.6(2) . . . . ?
C6' C11' C20' C22' -104.5(3) . . . . ?
C7' C6' C11' C10' -4.6(3) . . . . ?
C7' C6' C11' C20' 169.9(2) . . . . ?
C7' C8' C9' C10' -2.3(4) . . . . ?
C8' C7' C23' C24' 55.0(3) . . . . ?
C8' C7' C23' C25' -68.3(3) . . . . ?
C8' C9' C10' C11' 2.0(4) . . . . ?
C9' C10' C11' C6' 1.4(3) . . . . ?
C9' C10' C11' C20' -173.4(2) . . . . ?
C10' C11' C20' C21' -53.0(3) . . . . ?
C10' C11' C20' C22' 70.0(3) . . . . ?
C11' C6' C7' C8' 4.4(3) . . . . ?
C11' C6' C7' C23' -170.5(2) . . . . ?
C12' N2' C2' O1' 65.2(3) . . . . ?
C12' N2' C2' C1' -114.6(3) . . . . ?
C13' N2' C2' O1' -58.2(3) . . . . ?
C13' N2' C2' C1' 122.0(3) . . . . ?
C14' C3' C4' C5' 123.9(3) . . . . ?
C14' C3' C16' C17' 58.5(3) . . . . ?
C16' C3' C4' C5' -114.0(3) . . . . ?
C16' C3' C14' C15' 174.9(2) . . . . ?
C23' C7' C8' C9' 174.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 2191542'
loop_
_audit_author_name
_audit_author_address
'Christian Philouze'
;UGA DCM
France
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 N2 O'
_chemical_formula_sum            'C35 H44 N2 O'
_chemical_formula_weight         508.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.721(2)
_cell_length_b                   10.918(2)
_cell_length_c                   13.573(3)
_cell_angle_alpha                76.14(3)
_cell_angle_beta                 83.20(3)
_cell_angle_gamma                69.57(3)
_cell_volume                     1444.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31205
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.000
_cell_measurement_theta_min      2.037
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.914068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0561 before and 0.0240 after correction.
The Ratio of minimum to maximum transmission is 0.9141.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  Incoatec-Bruker-AXS-enraf-noniusKappaAPEXII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6989
_reflns_number_total             8388
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.065
_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)+(0.0564P)²+0.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1283
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C22(H22A,H22B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C27(H27), C4(H4), C11(H11), C13(H13), C10(H10), C7(H7),
 C12(H12), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C35(H35A,H35B,
 H35C), C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C32(H32A,
 H32B,H32C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.92019(8) 0.11760(7) 0.28945(6) 0.03132(18) Uani 1 1 d . . . . .
H1 H 0.9619 0.1451 0.3231 0.047 Uiso 1 1 calc GR . . . .
N1 N 0.83970(8) 0.40204(8) 0.31187(6) 0.02173(16) Uani 1 1 d . . . . .
N2 N 0.74016(9) 0.17593(9) 0.19227(7) 0.02428(17) Uani 1 1 d . . . . .
C1 C 0.76915(9) 0.34955(9) 0.26248(7) 0.02007(17) Uani 1 1 d . . . . .
C31 C 0.96364(9) 0.32699(9) 0.36048(7) 0.02149(18) Uani 1 1 d . . . . .
C2 C 0.80701(10) 0.22197(10) 0.25161(8) 0.02291(19) Uani 1 1 d . . . . .
C18 C 0.64025(10) 0.46146(10) 0.22392(8) 0.02458(19) Uani 1 1 d . . . . .
C16 C 0.78143(10) 0.54983(10) 0.30108(8) 0.0253(2) Uani 1 1 d . . . . .
C3 C 0.78192(10) 0.16166(10) 0.09237(8) 0.0251(2) Uani 1 1 d . . . . .
C14 C 0.66054(10) 0.09563(10) 0.22914(8) 0.0248(2) Uani 1 1 d . . . . .
C30 C 1.08604(10) 0.30820(10) 0.30456(8) 0.02428(19) Uani 1 1 d . . . . .
C28 C 1.20153(11) 0.18357(12) 0.45873(10) 0.0346(2) Uani 1 1 d . . . . .
H28 H 1.2828 0.1368 0.4926 0.042 Uiso 1 1 calc R . . . .
C26 C 0.96101(10) 0.26944(10) 0.46541(8) 0.0256(2) Uani 1 1 d . . . . .
C8 C 0.71978(11) 0.08235(10) 0.06335(8) 0.0269(2) Uani 1 1 d . . . . .
C9 C 0.64056(10) 0.04226(10) 0.14993(8) 0.0268(2) Uani 1 1 d . . . . .
C29 C 1.20351(11) 0.23712(12) 0.35616(9) 0.0315(2) Uani 1 1 d . . . . .
H29 H 1.2867 0.2254 0.3197 0.038 Uiso 1 1 calc R . . . .
C34 C 1.09775(11) 0.35407(11) 0.19029(8) 0.0300(2) Uani 1 1 d . . . . .
H34 H 1.0063 0.4042 0.1644 0.036 Uiso 1 1 calc R . . . .
C25 C 0.83238(12) 0.27554(12) 0.52740(9) 0.0334(2) Uani 1 1 d . . . . .
H25 H 0.7570 0.3412 0.4855 0.040 Uiso 1 1 calc R . . . .
C17 C 0.64027(10) 0.57638(11) 0.27152(9) 0.0297(2) Uani 1 1 d . . . . .
H17A H 0.6091 0.6627 0.2221 0.036 Uiso 1 1 calc R . . . .
H17B H 0.5793 0.5814 0.3323 0.036 Uiso 1 1 calc R . . . .
C27 C 1.08165(12) 0.19782(12) 0.51245(9) 0.0321(2) Uani 1 1 d . . . . .
H27 H 1.0813 0.1581 0.5828 0.039 Uiso 1 1 calc R . . . .
C4 C 0.87051(12) 0.21225(11) 0.02744(9) 0.0322(2) Uani 1 1 d . . . . .
H4 H 0.9116 0.2664 0.0474 0.039 Uiso 1 1 calc R . . . .
C22 C 0.51412(11) 0.42390(12) 0.26058(10) 0.0345(2) Uani 1 1 d . . . . .
H22A H 0.4356 0.5016 0.2347 0.041 Uiso 1 1 calc R . . . .
H22B H 0.5167 0.3496 0.2296 0.041 Uiso 1 1 calc R . . . .
C19 C 0.64738(12) 0.49969(12) 0.10670(9) 0.0331(2) Uani 1 1 d . . . . .
H19A H 0.7341 0.5129 0.0849 0.040 Uiso 1 1 calc R . . . .
H19B H 0.6460 0.4232 0.0803 0.040 Uiso 1 1 calc R . . . .
C11 C 0.49962(12) -0.06131(12) 0.26293(11) 0.0387(3) Uani 1 1 d . . . . .
H11 H 0.4419 -0.1129 0.2752 0.046 Uiso 1 1 calc R . . . .
C13 C 0.60549(11) 0.06687(11) 0.32603(9) 0.0311(2) Uani 1 1 d . . . . .
H13 H 0.6223 0.1002 0.3799 0.037 Uiso 1 1 calc R . . . .
C10 C 0.55755(12) -0.03555(11) 0.16763(10) 0.0347(2) Uani 1 1 d . . . . .
H10 H 0.5412 -0.0703 0.1145 0.042 Uiso 1 1 calc R . . . .
C7 C 0.74655(14) 0.05454(12) -0.03359(9) 0.0368(3) Uani 1 1 d . . . . .
H7 H 0.7041 0.0026 -0.0548 0.044 Uiso 1 1 calc R . . . .
C12 C 0.52499(12) -0.01233(12) 0.34153(10) 0.0360(3) Uani 1 1 d . . . . .
H12 H 0.4863 -0.0336 0.4073 0.043 Uiso 1 1 calc R . . . .
C21 C 0.78223(15) 0.59252(13) 0.39959(11) 0.0444(3) Uani 1 1 d . . . . .
H21A H 0.7297 0.5512 0.4523 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.7434 0.6901 0.3890 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.8741 0.5638 0.4209 0.067 Uiso 1 1 calc GR . . . .
C15 C 0.85332(14) 0.62696(12) 0.21923(13) 0.0466(3) Uani 1 1 d . . . . .
H15A H 0.9449 0.6053 0.2388 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.8065 0.7232 0.2120 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.8546 0.6017 0.1544 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.53734(17) 0.62431(15) 0.05713(12) 0.0530(4) Uani 1 1 d . . . . .
H20A H 0.4505 0.6138 0.0787 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.5488 0.6366 -0.0169 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.5420 0.7026 0.0777 0.079 Uiso 1 1 calc GR . . . .
C5 C 0.89703(15) 0.18101(13) -0.06774(10) 0.0407(3) Uani 1 1 d . . . . .
H5 H 0.9586 0.2131 -0.1134 0.049 Uiso 1 1 calc R . . . .
C35 C 1.16022(14) 0.23385(15) 0.13977(10) 0.0424(3) Uani 1 1 d . . . . .
H35A H 1.2505 0.1843 0.1637 0.064 Uiso 1 1 calc GR . . . .
H35B H 1.1640 0.2654 0.0659 0.064 Uiso 1 1 calc GR . . . .
H35C H 1.1060 0.1751 0.1575 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.49421(14) 0.38211(15) 0.37524(11) 0.0453(3) Uani 1 1 d . . . . .
H23A H 0.5764 0.3144 0.4036 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.4214 0.3448 0.3901 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.4720 0.4603 0.4057 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.83539(16) 0.10355(13) -0.09787(10) 0.0434(3) Uani 1 1 d . . . . .
H6 H 0.8550 0.0843 -0.1637 0.052 Uiso 1 1 calc R . . . .
C33 C 1.18123(14) 0.44746(15) 0.16041(11) 0.0455(3) Uani 1 1 d . . . . .
H33A H 1.1487 0.5179 0.1995 0.068 Uiso 1 1 calc GR . . . .
H33B H 1.1735 0.4881 0.0877 0.068 Uiso 1 1 calc GR . . . .
H33C H 1.2748 0.3960 0.1749 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.81312(16) 0.13848(16) 0.55053(12) 0.0506(4) Uani 1 1 d . . . . .
H24A H 0.8181 0.1091 0.4869 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.7258 0.1455 0.5846 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.8832 0.0733 0.5948 0.076 Uiso 1 1 calc GR . . . .
C32 C 0.82804(17) 0.32307(18) 0.62554(10) 0.0527(4) Uani 1 1 d . . . . .
H32A H 0.8990 0.2582 0.6692 0.079 Uiso 1 1 calc GR . . . .
H32B H 0.7414 0.3310 0.6611 0.079 Uiso 1 1 calc GR . . . .
H32C H 0.8409 0.4104 0.6091 0.079 Uiso 1 1 calc GR . . . .


_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
O1 H1 0.8400 . ?
O1 C2 1.3916(13) . ?
N1 C1 1.3987(12) . ?
N1 C31 1.4355(13) . ?
N1 C16 1.4901(13) . ?
N2 C2 1.4132(12) . ?
N2 C3 1.4043(14) . ?
N2 C14 1.3995(13) . ?
C1 C2 1.3478(14) . ?
C1 C18 1.5371(15) . ?
C31 C30 1.4110(14) . ?
C31 C26 1.4135(14) . ?
C18 C17 1.5428(15) . ?
C18 C22 1.5409(15) . ?
C18 C19 1.5449(16) . ?
C16 C17 1.5222(15) . ?
C16 C21 1.5196(16) . ?
C16 C15 1.5294(17) . ?
C3 C8 1.4060(14) . ?
C3 C4 1.3852(16) . ?
C14 C9 1.4082(14) . ?
C14 C13 1.3872(16) . ?
C30 C29 1.3947(15) . ?
C30 C34 1.5158(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.3755(18) . ?
C28 C27 1.3787(18) . ?
C26 C25 1.5174(16) . ?
C26 C27 1.3936(16) . ?
C8 C9 1.4390(16) . ?
C8 C7 1.3953(16) . ?
C9 C10 1.3966(15) . ?
C29 H29 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.5331(17) . ?
C34 C33 1.5356(18) . ?
C25 H25 1.0000 . ?
C25 C24 1.5348(19) . ?
C25 C32 1.5316(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C27 H27 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.3867(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5246(18) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(2) . ?
C11 C12 1.3935(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.3883(16) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.375(2) . ?
C12 H12 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 O1 H1 109.5 . . ?
C1 N1 C31 124.97(8) . . ?
C1 N1 C16 113.51(8) . . ?
C31 N1 C16 121.26(8) . . ?
C3 N2 C2 122.82(9) . . ?
C14 N2 C2 126.13(9) . . ?
C14 N2 C3 107.32(8) . . ?
N1 C1 C18 108.49(8) . . ?
C2 C1 N1 125.76(9) . . ?
C2 C1 C18 125.75(9) . . ?
C30 C31 N1 120.90(9) . . ?
C30 C31 C26 120.32(9) . . ?
C26 C31 N1 118.77(9) . . ?
O1 C2 N2 108.98(8) . . ?
C1 C2 O1 126.86(9) . . ?
C1 C2 N2 124.03(9) . . ?
C1 C18 C17 102.56(8) . . ?
C1 C18 C22 113.06(9) . . ?
C1 C18 C19 109.83(9) . . ?
C17 C18 C19 111.63(9) . . ?
C22 C18 C17 109.73(9) . . ?
C22 C18 C19 109.86(9) . . ?
N1 C16 C17 101.37(8) . . ?
N1 C16 C21 112.20(9) . . ?
N1 C16 C15 113.26(9) . . ?
C17 C16 C15 111.13(10) . . ?
C21 C16 C17 111.60(10) . . ?
C21 C16 C15 107.32(11) . . ?
N2 C3 C8 109.34(9) . . ?
C4 C3 N2 128.96(10) . . ?
C4 C3 C8 121.69(10) . . ?
N2 C14 C9 109.15(9) . . ?
C13 C14 N2 129.30(10) . . ?
C13 C14 C9 121.55(10) . . ?
C31 C30 C34 123.89(9) . . ?
C29 C30 C31 118.43(10) . . ?
C29 C30 C34 117.59(10) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.02(10) . . ?
C27 C28 H28 120.0 . . ?
C31 C26 C25 122.68(10) . . ?
C27 C26 C31 118.54(10) . . ?
C27 C26 C25 118.68(10) . . ?
C3 C8 C9 106.79(9) . . ?
C7 C8 C3 119.50(11) . . ?
C7 C8 C9 133.66(10) . . ?
C14 C9 C8 107.05(9) . . ?
C10 C9 C14 119.35(11) . . ?
C10 C9 C8 133.58(10) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.40(11) . . ?
C28 C29 H29 119.3 . . ?
C30 C34 H34 108.4 . . ?
C30 C34 C35 110.72(10) . . ?
C30 C34 C33 111.56(10) . . ?
C35 C34 H34 108.4 . . ?
C35 C34 C33 109.27(11) . . ?
C33 C34 H34 108.4 . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C24 109.99(11) . . ?
C26 C25 C32 112.06(11) . . ?
C24 C25 H25 107.9 . . ?
C32 C25 H25 107.9 . . ?
C32 C25 C24 110.80(12) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C16 C17 C18 108.62(9) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C28 C27 C26 121.21(11) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.54(11) . . ?
C5 C4 H4 121.2 . . ?
C18 C22 H22A 108.3 . . ?
C18 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C18 115.92(10) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.27(11) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.55(11) . . ?
C12 C11 H11 119.7 . . ?
C14 C13 H13 121.2 . . ?
C14 C13 C12 117.63(11) . . ?
C12 C13 H13 121.2 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.29(11) . . ?
C11 C10 H10 120.4 . . ?
C8 C7 H7 120.5 . . ?
C6 C7 C8 118.94(11) . . ?
C6 C7 H7 120.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.54(12) . . ?
C13 C12 H12 119.2 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.40(12) . . ?
C6 C5 H5 119.3 . . ?
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 . . ?
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 . . ?
C7 C6 C5 120.91(12) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 2191544'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;UGA CEA Grenoble
France
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H43 N2 O'
_chemical_formula_sum            'C35 H43 N2 O'
_chemical_formula_weight         507.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H42N2O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8022(15)
_cell_length_b                   20.9612(13)
_cell_length_c                   7.8163(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.965(9)
_cell_angle_gamma                90
_cell_volume                     2895.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.3540
_cell_measurement_theta_min      2.7890
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1205
-1 0 0 0.0410
1 0 0 0.0410
0 1 0 0.0893
-1 -1 1 0.0660
1 -1 -1 0.0578

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 -0.9994 -0.0001 -0.0271 -0.0070 0.0189
-1.0001 -0.0004 -0.0000 0.0224 -0.0235 0.0236
1.0001 0.0004 0.0000 -0.0224 0.0235 -0.0236
0.0005 0.9994 0.0001 0.0271 0.0070 -0.0189
-1.0015 -0.9979 0.9991 -0.0295 -0.0952 -0.0170
1.0006 -1.0009 -0.9994 -0.0248 0.0812 0.0549

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.1348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00 101.00   1.00   40.00    --   25.41 178.00-150.00   62
  2  ω   -100.00  46.00   1.00   40.00    --  -26.81   0.00-120.00  146
  3  ω   -103.00 -62.00   1.00   40.00    --  -26.81-178.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224510000
_diffrn_orient_matrix_UB_12      0.0271756000
_diffrn_orient_matrix_UB_13      -0.0248781000
_diffrn_orient_matrix_UB_21      0.0234509000
_diffrn_orient_matrix_UB_22      0.0070190000
_diffrn_orient_matrix_UB_23      -0.0647702000
_diffrn_orient_matrix_UB_31      -0.0235678000
_diffrn_orient_matrix_UB_32      -0.0189216000
_diffrn_orient_matrix_UB_33      -0.0595508000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2405
_reflns_number_total             5917
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     1044
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      0.894
_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)+(0.0008P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0715
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C17B)
\\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N2A)=Sof(C3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C14B)=Sof(H14B)=Sof(C15B)=
 Sof(H15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=
 Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=1-FVAR(1)
 Sof(N2)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C21B(H21B)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C4B(H4BA,H4BB), C6B(H6BA,H6BB),
 C8B(H8BA,H8BB)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C33(H33), C34(H34), C14B(H14B), C15B(H15B), C16B(H16B),
 C25B(H25B), C26B(H26B), C27B(H27B), C28B(H28B), C31B(H31B), C32B(H32B),
 C33B(H33B), C34B(H34B)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C7B(H7BA,H7BB,H7BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F),
 C11B(H11D,H11E,H11F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 0.73649(11) 0.49236(9) 0.1405(2) 0.0485(6) Uani 1 1 d . U . . .
N1 N 0.74895(13) 0.44102(10) 0.4807(2) 0.0358(6) Uani 1 1 d . U . . .
C1 C 0.75818(16) 0.50378(12) 0.4431(3) 0.0386(7) Uani 1 1 d . U . . .
C2 C 0.74945(16) 0.52569(13) 0.2743(3) 0.0384(7) Uani 1 1 d . U . . .
C12 C 0.72813(16) 0.39045(12) 0.3570(3) 0.0321(7) Uani 1 1 d . U . . .
C13 C 0.78497(16) 0.35421(12) 0.2974(3) 0.0342(7) Uani 1 1 d . U . . .
C18 C 0.86817(15) 0.37042(13) 0.3339(3) 0.0394(8) Uani 1 1 d . U . . .
H18 H 0.873989 0.403513 0.426666 0.047 Uiso 1 1 calc R U . . .
C19 C 0.89650(15) 0.39910(14) 0.1738(3) 0.0513(9) Uani 1 1 d . U . . .
H19A H 0.894669 0.366635 0.083146 0.077 Uiso 1 1 calc R U . . .
H19B H 0.948733 0.413850 0.202711 0.077 Uiso 1 1 calc R U . . .
H19C H 0.864267 0.435218 0.132788 0.077 Uiso 1 1 calc R U . . .
C20 C 0.91749(16) 0.31312(14) 0.3968(4) 0.0709(11) Uani 1 1 d . U . . .
H20A H 0.898529 0.294385 0.498134 0.106 Uiso 1 1 calc R U . . .
H20B H 0.969872 0.327229 0.427573 0.106 Uiso 1 1 calc R U . . .
H20C H 0.915600 0.281138 0.304940 0.106 Uiso 1 1 calc R U . . .
N2 N 0.7627(9) 0.6005(8) 0.255(2) 0.040(3) Uani 0.509(5) 1 d . U P A 1
C3 C 0.7993(4) 0.5417(4) 0.6164(10) 0.0294(17) Uani 0.509(5) 1 d . U P A 1
C4 C 0.8056(6) 0.4889(8) 0.7598(19) 0.035(2) Uani 0.509(5) 1 d . U P A 1
H4A H 0.859388 0.480124 0.801227 0.042 Uiso 0.509(5) 1 calc R U P A 1
H4B H 0.780065 0.503097 0.858850 0.042 Uiso 0.509(5) 1 calc R U P A 1
C5 C 0.7677(8) 0.4293(10) 0.680(2) 0.033(3) Uani 0.509(5) 1 d . U P A 1
C6 C 0.8783(7) 0.5702(8) 0.598(2) 0.035(3) Uani 0.509(5) 1 d . U P A 1
H6A H 0.898056 0.590840 0.708335 0.042 Uiso 0.509(5) 1 calc R U P A 1
H6B H 0.872332 0.603754 0.508430 0.042 Uiso 0.509(5) 1 calc R U P A 1
C7 C 0.9378(3) 0.5212(3) 0.5504(8) 0.048(2) Uani 0.509(5) 1 d . U P A 1
H7A H 0.916918 0.497169 0.447895 0.072 Uiso 0.509(5) 1 calc R U P A 1
H7B H 0.950502 0.491627 0.646733 0.072 Uiso 0.509(5) 1 calc R U P A 1
H7C H 0.983577 0.543756 0.526309 0.072 Uiso 0.509(5) 1 calc R U P A 1
C8 C 0.7513(4) 0.5983(3) 0.6610(7) 0.0403(18) Uani 0.509(5) 1 d . U P A 1
H8A H 0.779379 0.621156 0.759685 0.048 Uiso 0.509(5) 1 calc R U P A 1
H8B H 0.746301 0.628016 0.561676 0.048 Uiso 0.509(5) 1 calc R U P A 1
C9 C 0.6723(5) 0.5838(4) 0.7060(8) 0.044(2) Uani 0.509(5) 1 d . U P A 1
H9A H 0.642353 0.563708 0.607054 0.066 Uiso 0.509(5) 1 calc R U P A 1
H9B H 0.647818 0.623532 0.735168 0.066 Uiso 0.509(5) 1 calc R U P A 1
H9C H 0.675936 0.554740 0.804947 0.066 Uiso 0.509(5) 1 calc R U P A 1
C10 C 0.8222(11) 0.3698(10) 0.709(3) 0.045(4) Uani 0.509(5) 1 d . U P A 1
H10A H 0.802009 0.334614 0.634609 0.067 Uiso 0.509(5) 1 calc R U P A 1
H10B H 0.825751 0.356326 0.829974 0.067 Uiso 0.509(5) 1 calc R U P A 1
H10C H 0.872590 0.381383 0.681075 0.067 Uiso 0.509(5) 1 calc R U P A 1
C11 C 0.6956(6) 0.4100(10) 0.738(3) 0.044(3) Uani 0.509(5) 1 d . U P A 1
H11A H 0.658288 0.444086 0.713479 0.066 Uiso 0.509(5) 1 calc R U P A 1
H11B H 0.703372 0.401864 0.862716 0.066 Uiso 0.509(5) 1 calc R U P A 1
H11C H 0.677232 0.371003 0.677794 0.066 Uiso 0.509(5) 1 calc R U P A 1
C14 C 0.7556(10) 0.3067(11) 0.197(3) 0.037(3) Uani 0.509(5) 1 d . U P A 1
H14 H 0.789876 0.277541 0.155297 0.044 Uiso 0.509(5) 1 calc R U P A 1
C15 C 0.6773(6) 0.2962(6) 0.1484(15) 0.036(3) Uani 0.509(5) 1 d . U P A 1
H15 H 0.660221 0.262648 0.071805 0.043 Uiso 0.509(5) 1 calc R U P A 1
C16 C 0.6274(8) 0.3354(6) 0.2139(14) 0.040(3) Uani 0.509(5) 1 d . U P A 1
H16 H 0.574704 0.328396 0.184318 0.048 Uiso 0.509(5) 1 calc R U P A 1
C17 C 0.6510(13) 0.3846(8) 0.3213(18) 0.037(3) Uani 0.509(5) 1 d . U P A 1
C21 C 0.5904(8) 0.4323(5) 0.3650(14) 0.037(2) Uani 0.509(5) 1 d . U P A 1
H21 H 0.615594 0.465965 0.442485 0.044 Uiso 0.509(5) 1 calc R U P A 1
C22 C 0.5311(8) 0.3993(6) 0.4579(15) 0.069(3) Uani 0.509(5) 1 d . U P A 1
H22A H 0.504707 0.367135 0.381783 0.103 Uiso 0.509(5) 1 calc R U P A 1
H22B H 0.494601 0.430859 0.489416 0.103 Uiso 0.509(5) 1 calc R U P A 1
H22C H 0.555716 0.378525 0.562268 0.103 Uiso 0.509(5) 1 calc R U P A 1
C23 C 0.5523(8) 0.4635(6) 0.2065(10) 0.047(2) Uani 0.509(5) 1 d . U P A 1
H23A H 0.590415 0.482850 0.142306 0.071 Uiso 0.509(5) 1 calc R U P A 1
H23B H 0.517798 0.496619 0.238885 0.071 Uiso 0.509(5) 1 calc R U P A 1
H23C H 0.523508 0.431541 0.134182 0.071 Uiso 0.509(5) 1 calc R U P A 1
C24 C 0.7007(7) 0.6386(8) 0.2179(19) 0.038(3) Uani 0.509(5) 1 d . U P A 1
C25 C 0.6265(7) 0.6294(6) 0.2534(14) 0.039(3) Uani 0.509(5) 1 d . U P A 1
H25 H 0.612330 0.593252 0.315552 0.047 Uiso 0.509(5) 1 calc R U P A 1
C26 C 0.5750(7) 0.6756(6) 0.1931(18) 0.056(3) Uani 0.509(5) 1 d . U P A 1
H26 H 0.523294 0.671220 0.210190 0.067 Uiso 0.509(5) 1 calc R U P A 1
C27 C 0.5986(7) 0.7289(7) 0.1072(19) 0.058(3) Uani 0.509(5) 1 d . U P A 1
H27 H 0.562771 0.760800 0.067347 0.070 Uiso 0.509(5) 1 calc R U P A 1
C28 C 0.6716(6) 0.7358(8) 0.080(2) 0.061(3) Uani 0.509(5) 1 d . U P A 1
H28 H 0.685827 0.772810 0.021550 0.073 Uiso 0.509(5) 1 calc R U P A 1
C29 C 0.7246(8) 0.6926(8) 0.131(2) 0.047(3) Uani 0.509(5) 1 d . U P A 1
C30 C 0.8022(8) 0.6791(9) 0.103(3) 0.049(3) Uani 0.509(5) 1 d . U P A 1
C31 C 0.8536(6) 0.7167(7) 0.024(2) 0.051(3) Uani 0.509(5) 1 d . U P A 1
H31 H 0.841183 0.757695 -0.023190 0.062 Uiso 0.509(5) 1 calc R U P A 1
C32 C 0.9233(9) 0.6889(7) 0.020(2) 0.060(4) Uani 0.509(5) 1 d . U P A 1
H32 H 0.961196 0.712484 -0.028541 0.073 Uiso 0.509(5) 1 calc R U P A 1
C33 C 0.9414(11) 0.6276(5) 0.083(2) 0.055(3) Uani 0.509(5) 1 d . U P A 1
H33 H 0.990164 0.610576 0.073498 0.066 Uiso 0.509(5) 1 calc R U P A 1
C34 C 0.8905(15) 0.5917(7) 0.159(4) 0.050(3) Uani 0.509(5) 1 d . U P A 1
H34 H 0.903287 0.550224 0.201849 0.060 Uiso 0.509(5) 1 calc R U P A 1
C35 C 0.8198(12) 0.6175(7) 0.172(3) 0.040(3) Uani 0.509(5) 1 d . U P A 1
N2A N 0.7455(9) 0.5907(8) 0.228(2) 0.036(3) Uani 0.491(5) 1 d . U P A 2
C3B C 0.7587(4) 0.5410(5) 0.5977(11) 0.0303(18) Uani 0.491(5) 1 d . U P A 2
C4B C 0.7780(6) 0.4894(9) 0.7336(19) 0.033(2) Uani 0.491(5) 1 d . U P A 2
H4BA H 0.756047 0.500581 0.840082 0.040 Uiso 0.491(5) 1 calc R U P A 2
H4BB H 0.833648 0.486305 0.762195 0.040 Uiso 0.491(5) 1 calc R U P A 2
C5B C 0.7459(8) 0.4241(10) 0.664(3) 0.040(3) Uani 0.491(5) 1 d . U P A 2
C6B C 0.8237(4) 0.5894(4) 0.6081(8) 0.047(2) Uani 0.491(5) 1 d . U P A 2
H6BA H 0.827036 0.611437 0.720879 0.056 Uiso 0.491(5) 1 calc R U P A 2
H6BB H 0.811464 0.621989 0.517247 0.056 Uiso 0.491(5) 1 calc R U P A 2
C7B C 0.9016(8) 0.5604(9) 0.587(2) 0.058(5) Uani 0.491(5) 1 d . U P A 2
H7BA H 0.896671 0.531150 0.488923 0.087 Uiso 0.491(5) 1 calc R U P A 2
H7BB H 0.920564 0.536959 0.692396 0.087 Uiso 0.491(5) 1 calc R U P A 2
H7BC H 0.937133 0.594587 0.568003 0.087 Uiso 0.491(5) 1 calc R U P A 2
C8B C 0.6839(5) 0.5749(4) 0.6191(8) 0.039(2) Uani 0.491(5) 1 d . U P A 2
H8BA H 0.675343 0.608779 0.530638 0.047 Uiso 0.491(5) 1 calc R U P A 2
H8BB H 0.642138 0.543675 0.596356 0.047 Uiso 0.491(5) 1 calc R U P A 2
C9B C 0.6796(5) 0.6049(4) 0.7961(8) 0.077(3) Uani 0.491(5) 1 d . U P A 2
H9BA H 0.632739 0.629575 0.793457 0.115 Uiso 0.491(5) 1 calc R U P A 2
H9BB H 0.723153 0.633222 0.824976 0.115 Uiso 0.491(5) 1 calc R U P A 2
H9BC H 0.680323 0.571217 0.883112 0.115 Uiso 0.491(5) 1 calc R U P A 2
C10B C 0.7986(11) 0.3708(12) 0.722(3) 0.049(4) Uani 0.491(5) 1 d . U P A 2
H10D H 0.850465 0.382941 0.706769 0.073 Uiso 0.491(5) 1 calc R U P A 2
H10E H 0.784231 0.332498 0.653866 0.073 Uiso 0.491(5) 1 calc R U P A 2
H10F H 0.795540 0.361856 0.844252 0.073 Uiso 0.491(5) 1 calc R U P A 2
C11B C 0.6665(7) 0.4129(11) 0.729(3) 0.054(4) Uani 0.491(5) 1 d . U P A 2
H11D H 0.673007 0.409357 0.854618 0.081 Uiso 0.491(5) 1 calc R U P A 2
H11E H 0.644096 0.373439 0.678201 0.081 Uiso 0.491(5) 1 calc R U P A 2
H11F H 0.633034 0.448903 0.693558 0.081 Uiso 0.491(5) 1 calc R U P A 2
C14B C 0.7720(11) 0.3020(10) 0.171(3) 0.036(3) Uani 0.491(5) 1 d . U P A 2
H14B H 0.813083 0.280717 0.128919 0.043 Uiso 0.491(5) 1 calc R U P A 2
C15B C 0.7000(6) 0.2854(6) 0.1185(17) 0.036(3) Uani 0.491(5) 1 d . U P A 2
H15B H 0.689551 0.249241 0.046358 0.043 Uiso 0.491(5) 1 calc R U P A 2
C16B C 0.6403(7) 0.3215(6) 0.1698(13) 0.027(3) Uani 0.491(5) 1 d . U P A 2
H16B H 0.589761 0.309984 0.128021 0.033 Uiso 0.491(5) 1 calc R U P A 2
C17B C 0.6526(12) 0.3744(8) 0.2814(17) 0.027(3) Uani 0.491(5) 1 d . U P A 2
C21B C 0.5855(8) 0.4127(5) 0.3140(13) 0.038(2) Uani 0.491(5) 1 d . U P A 2
H21B H 0.603591 0.446783 0.398583 0.046 Uiso 0.491(5) 1 calc R U P A 2
C22B C 0.5224(8) 0.3751(6) 0.3903(15) 0.063(3) Uani 0.491(5) 1 d . U P A 2
H22D H 0.499246 0.344583 0.304649 0.095 Uiso 0.491(5) 1 calc R U P A 2
H22E H 0.483779 0.404875 0.421017 0.095 Uiso 0.491(5) 1 calc R U P A 2
H22F H 0.544306 0.352038 0.493567 0.095 Uiso 0.491(5) 1 calc R U P A 2
C23B C 0.5509(8) 0.4475(6) 0.1387(11) 0.049(3) Uani 0.491(5) 1 d . U P A 2
H23D H 0.535766 0.415312 0.050268 0.073 Uiso 0.491(5) 1 calc R U P A 2
H23E H 0.589193 0.475637 0.099070 0.073 Uiso 0.491(5) 1 calc R U P A 2
H23F H 0.506632 0.472716 0.160049 0.073 Uiso 0.491(5) 1 calc R U P A 2
C24B C 0.6775(8) 0.6289(8) 0.185(2) 0.042(3) Uani 0.491(5) 1 d . U P A 2
C25B C 0.6048(8) 0.6162(7) 0.2085(16) 0.049(3) Uani 0.491(5) 1 d . U P A 2
H25B H 0.592650 0.577031 0.259564 0.059 Uiso 0.491(5) 1 calc R U P A 2
C26B C 0.5479(8) 0.6601(7) 0.1582(19) 0.063(3) Uani 0.491(5) 1 d . U P A 2
H26B H 0.497267 0.651488 0.177451 0.076 Uiso 0.491(5) 1 calc R U P A 2
C27B C 0.5656(7) 0.7170(7) 0.079(2) 0.071(3) Uani 0.491(5) 1 d . U P A 2
H27B H 0.525926 0.746223 0.044418 0.085 Uiso 0.491(5) 1 calc R U P A 2
C28B C 0.6388(7) 0.7326(9) 0.049(2) 0.067(4) Uani 0.491(5) 1 d . U P A 2
H28B H 0.650143 0.771100 -0.006306 0.081 Uiso 0.491(5) 1 calc R U P A 2
C29B C 0.6969(7) 0.6861(9) 0.109(2) 0.053(3) Uani 0.491(5) 1 d . U P A 2
C30B C 0.7760(9) 0.6872(10) 0.094(3) 0.053(3) Uani 0.491(5) 1 d . U P A 2
C31B C 0.8219(7) 0.7272(9) 0.014(3) 0.068(4) Uani 0.491(5) 1 d . U P A 2
H31B H 0.803367 0.766502 -0.035002 0.082 Uiso 0.491(5) 1 calc R U P A 2
C32B C 0.8991(9) 0.7076(7) 0.006(3) 0.060(4) Uani 0.491(5) 1 d . U P A 2
H32B H 0.931390 0.735086 -0.048839 0.071 Uiso 0.491(5) 1 calc R U P A 2
C33B C 0.9278(11) 0.6509(6) 0.073(2) 0.065(4) Uani 0.491(5) 1 d . U P A 2
H33B H 0.978943 0.639489 0.066058 0.078 Uiso 0.491(5) 1 calc R U P A 2
C34B C 0.8794(17) 0.6096(8) 0.155(4) 0.056(4) Uani 0.491(5) 1 d . U P A 2
H34B H 0.896106 0.569377 0.201251 0.067 Uiso 0.491(5) 1 calc R U P A 2
C35B C 0.8069(13) 0.6316(9) 0.163(3) 0.049(3) Uani 0.491(5) 1 d . 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
O1 C2 1.256(3) . ?
N1 C1 1.362(3) . ?
N1 C12 1.452(3) . ?
N1 C5 1.571(19) . ?
N1 C5B 1.48(2) . ?
C1 C2 1.387(3) . ?
C1 C3 1.663(8) . ?
C1 C3B 1.438(9) . ?
C2 N2 1.595(17) . ?
C2 N2A 1.409(18) . ?
C12 C13 1.390(3) . ?
C12 C17 1.37(2) . ?
C12 C17B 1.44(2) . ?
C13 C18 1.513(3) . ?
C13 C14 1.33(2) . ?
C13 C14B 1.47(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.528(3) . ?
C18 C20 1.533(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N2 C24 1.37(2) . ?
N2 C35 1.32(3) . ?
C3 C4 1.570(18) . ?
C3 C6 1.550(16) . ?
C3 C8 1.527(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.52(2) . ?
C5 C10 1.58(3) . ?
C5 C11 1.470(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.553(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(10) . ?
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 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.354(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(18) . ?
C17 C21 1.54(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.519(18) . ?
C21 C23 1.490(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.396(18) . ?
C24 C29 1.41(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.334(19) . ?
C29 C30 1.451(19) . ?
C30 C31 1.41(2) . ?
C30 C35 1.42(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.38(3) . ?
N2A C24B 1.45(2) . ?
N2A C35B 1.52(3) . ?
C3B C4B 1.527(17) . ?
C3B C6B 1.533(10) . ?
C3B C8B 1.537(11) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.56(2) . ?
C5B C10B 1.50(3) . ?
C5B C11B 1.58(2) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.541(13) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C9B 1.529(8) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.34(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.403(12) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.410(17) . ?
C17B C21B 1.49(2) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.550(18) . ?
C21B C23B 1.607(17) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25B 1.355(19) . ?
C24B C29B 1.40(2) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.389(18) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.395(19) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.391(18) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.46(2) . ?
C29B C30B 1.43(2) . ?
C30B C31B 1.37(2) . ?
C30B C35B 1.37(2) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.442(17) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.375(17) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.43(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.38(3) . ?

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 C12 126.1(2) . . ?
C1 N1 C5 110.4(8) . . ?
C1 N1 C5B 117.3(8) . . ?
C12 N1 C5 123.5(8) . . ?
C12 N1 C5B 115.6(8) . . ?
N1 C1 C2 121.5(2) . . ?
N1 C1 C3 109.8(4) . . ?
N1 C1 C3B 109.4(4) . . ?
C2 C1 C3 127.1(4) . . ?
C2 C1 C3B 127.4(4) . . ?
O1 C2 C1 126.6(3) . . ?
O1 C2 N2 118.9(6) . . ?
O1 C2 N2A 109.1(7) . . ?
C1 C2 N2 114.4(6) . . ?
C1 C2 N2A 124.0(7) . . ?
C13 C12 N1 119.0(2) . . ?
C13 C12 C17B 114.5(6) . . ?
C17 C12 N1 111.6(7) . . ?
C17 C12 C13 129.3(7) . . ?
C17B C12 N1 126.4(7) . . ?
C12 C13 C18 123.3(2) . . ?
C12 C13 C14B 124.7(7) . . ?
C14 C13 C12 110.8(7) . . ?
C14 C13 C18 125.7(7) . . ?
C14B C13 C18 111.3(7) . . ?
C13 C18 H18 107.8 . . ?
C13 C18 C19 110.3(2) . . ?
C13 C18 C20 113.2(2) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 109.8(2) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 N2 C2 118.0(10) . . ?
C35 N2 C2 116.3(14) . . ?
C35 N2 C24 112.8(15) . . ?
C4 C3 C1 103.3(7) . . ?
C6 C3 C1 115.1(7) . . ?
C6 C3 C4 110.5(8) . . ?
C8 C3 C1 110.7(5) . . ?
C8 C3 C4 112.3(8) . . ?
C8 C3 C6 105.1(8) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C3 107.3(10) . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
N1 C5 C10 108.6(15) . . ?
C4 C5 N1 108.1(12) . . ?
C4 C5 C10 110.9(12) . . ?
C11 C5 N1 105.2(11) . . ?
C11 C5 C4 117.4(16) . . ?
C11 C5 C10 106.3(15) . . ?
C3 C6 H6A 108.6 . . ?
C3 C6 H6B 108.6 . . ?
C3 C6 C7 114.9(11) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
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 . . ?
C3 C8 H8A 108.0 . . ?
C3 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C3 117.1(6) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
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 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14 117.4 . . ?
C13 C14 C15 125.2(12) . . ?
C15 C14 H14 117.4 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.2(12) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(15) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C21 127.4(12) . . ?
C16 C17 C12 114.7(14) . . ?
C16 C17 C21 117.1(16) . . ?
C17 C21 H21 108.6 . . ?
C22 C21 C17 110.9(10) . . ?
C22 C21 H21 108.6 . . ?
C23 C21 C17 111.2(9) . . ?
C23 C21 H21 108.6 . . ?
C23 C21 C22 108.9(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 129.6(13) . . ?
N2 C24 C29 106.8(12) . . ?
C25 C24 C29 123.6(13) . . ?
C24 C25 H25 121.9 . . ?
C26 C25 C24 116.2(11) . . ?
C26 C25 H25 121.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(11) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(12) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(14) . . ?
C29 C28 H28 118.7 . . ?
C24 C29 C30 105.3(13) . . ?
C28 C29 C24 116.5(12) . . ?
C28 C29 C30 137.5(15) . . ?
C31 C30 C29 129.8(14) . . ?
C31 C30 C35 123.3(12) . . ?
C35 C30 C29 106.9(15) . . ?
C30 C31 H31 122.9 . . ?
C32 C31 C30 114.2(11) . . ?
C32 C31 H31 122.9 . . ?
C31 C32 H32 118.3 . . ?
C31 C32 C33 123.3(14) . . ?
C33 C32 H32 118.3 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(13) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.8 . . ?
C33 C34 C35 118.3(13) . . ?
C35 C34 H34 120.8 . . ?
N2 C35 C30 106.5(14) . . ?
N2 C35 C34 133.8(16) . . ?
C34 C35 C30 119.2(15) . . ?
C2 N2A C24B 127.3(11) . . ?
C2 N2A C35B 127.8(14) . . ?
C24B N2A C35B 102.9(13) . . ?
C1 C3B C4B 100.2(8) . . ?
C1 C3B C6B 109.4(6) . . ?
C1 C3B C8B 115.1(6) . . ?
C4B C3B C6B 109.1(6) . . ?
C4B C3B C8B 112.1(8) . . ?
C6B C3B C8B 110.3(7) . . ?
C3B C4B H4BA 109.7 . . ?
C3B C4B H4BB 109.7 . . ?
C3B C4B C5B 109.7(10) . . ?
H4BA C4B H4BB 108.2 . . ?
C5B C4B H4BA 109.7 . . ?
C5B C4B H4BB 109.7 . . ?
N1 C5B C4B 94.2(13) . . ?
N1 C5B C10B 112.3(17) . . ?
N1 C5B C11B 119.1(13) . . ?
C4B C5B C11B 108.9(16) . . ?
C10B C5B C4B 111.1(13) . . ?
C10B C5B C11B 110.1(17) . . ?
C3B C6B H6BA 108.6 . . ?
C3B C6B H6BB 108.6 . . ?
C3B C6B C7B 114.6(9) . . ?
H6BA C6B H6BB 107.6 . . ?
C7B C6B H6BA 108.6 . . ?
C7B C6B H6BB 108.6 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 108.5 . . ?
C3B C8B H8BB 108.5 . . ?
H8BA C8B H8BB 107.5 . . ?
C9B C8B C3B 115.3(8) . . ?
C9B C8B H8BA 108.5 . . ?
C9B C8B H8BB 108.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5B C11B H11D 109.5 . . ?
C5B C11B H11E 109.5 . . ?
C5B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C14B H14B 121.2 . . ?
C15B C14B C13 117.7(12) . . ?
C15B C14B H14B 121.2 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0(12) . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B H16B 118.9 . . ?
C15B C16B C17B 122.3(13) . . ?
C17B C16B H16B 118.9 . . ?
C12 C17B C21B 122.2(11) . . ?
C16B C17B C12 120.3(14) . . ?
C16B C17B C21B 117.5(15) . . ?
C17B C21B H21B 107.4 . . ?
C17B C21B C22B 115.2(11) . . ?
C17B C21B C23B 109.4(9) . . ?
C22B C21B H21B 107.4 . . ?
C22B C21B C23B 109.7(11) . . ?
C23B C21B H21B 107.4 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25B C24B N2A 130.0(13) . . ?
C25B C24B C29B 120.9(13) . . ?
C29B C24B N2A 109.2(12) . . ?
C24B C25B H25B 119.7 . . ?
C24B C25B C26B 120.5(13) . . ?
C26B C25B H25B 119.7 . . ?
C25B C26B H26B 120.2 . . ?
C25B C26B C27B 119.7(12) . . ?
C27B C26B H26B 120.2 . . ?
C26B C27B H27B 118.6 . . ?
C28B C27B C26B 122.8(13) . . ?
C28B C27B H27B 118.6 . . ?
C27B C28B H28B 122.2 . . ?
C27B C28B C29B 115.6(14) . . ?
C29B C28B H28B 122.2 . . ?
C24B C29B C28B 120.5(12) . . ?
C24B C29B C30B 110.2(15) . . ?
C30B C29B C28B 129.2(16) . . ?
C31B C30B C29B 134.0(15) . . ?
C35B C30B C29B 107.8(18) . . ?
C35B C30B C31B 117.8(15) . . ?
C30B C31B H31B 121.0 . . ?
C30B C31B C32B 118.0(15) . . ?
C32B C31B H31B 121.0 . . ?
C31B C32B H32B 118.6 . . ?
C33B C32B C31B 122.7(16) . . ?
C33B C32B H32B 118.6 . . ?
C32B C33B H33B 120.6 . . ?
C32B C33B C34B 118.8(15) . . ?
C34B C33B H33B 120.6 . . ?
C33B C34B H34B 122.0 . . ?
C35B C34B C33B 115.9(14) . . ?
C35B C34B H34B 122.0 . . ?
C30B C35B N2A 109.9(16) . . ?
C30B C35B C34B 127(2) . . ?
C34B C35B N2A 122.7(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B O1 0.99 2.43 3.355(16) 155.1 1_556 yes
C8 H8B N2 0.99 2.51 3.201(19) 126.3 . yes
C4B H4BA O1 0.99 2.42 3.352(16) 156.4 1_556 yes
C6B H6BB N2A 0.99 2.50 3.123(17) 120.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 N2 C24 79.3(14) . . . . ?
O1 C2 N2 C35 -59.4(15) . . . . ?
O1 C2 N2A C24B 78.7(15) . . . . ?
O1 C2 N2A C35B -82.5(17) . . . . ?
N1 C1 C2 O1 -3.7(5) . . . . ?
N1 C1 C2 N2 -179.8(7) . . . . ?
N1 C1 C2 N2A 168.7(8) . . . . ?
N1 C1 C3 C4 -3.9(7) . . . . ?
N1 C1 C3 C6 116.7(8) . . . . ?
N1 C1 C3 C8 -124.3(5) . . . . ?
N1 C1 C3B C4B 20.2(7) . . . . ?
N1 C1 C3B C6B 134.8(5) . . . . ?
N1 C1 C3B C8B -100.3(7) . . . . ?
N1 C12 C13 C18 -9.2(4) . . . . ?
N1 C12 C13 C14 174.5(10) . . . . ?
N1 C12 C13 C14B -179.5(11) . . . . ?
N1 C12 C17 C16 -176.2(10) . . . . ?
N1 C12 C17 C21 14.0(16) . . . . ?
N1 C12 C17B C16B -176.4(8) . . . . ?
N1 C12 C17B C21B 4.7(16) . . . . ?
C1 N1 C12 C13 94.7(3) . . . . ?
C1 N1 C12 C17 -87.6(8) . . . . ?
C1 N1 C12 C17B -82.8(9) . . . . ?
C1 N1 C5 C4 -11.7(12) . . . . ?
C1 N1 C5 C10 -132.1(10) . . . . ?
C1 N1 C5 C11 114.5(13) . . . . ?
C1 N1 C5B C4B -15.0(10) . . . . ?
C1 N1 C5B C10B -129.8(13) . . . . ?
C1 N1 C5B C11B 99.4(16) . . . . ?
C1 C2 N2 C24 -104.3(12) . . . . ?
C1 C2 N2 C35 117.0(14) . . . . ?
C1 C2 N2A C24B -95.0(14) . . . . ?
C1 C2 N2A C35B 103.9(18) . . . . ?
C1 C3 C4 C5 -3.3(10) . . . . ?
C1 C3 C6 C7 -57.3(13) . . . . ?
C1 C3 C8 C9 61.6(8) . . . . ?
C1 C3B C4B C5B -30.7(11) . . . . ?
C1 C3B C6B C7B -52.2(11) . . . . ?
C1 C3B C8B C9B 169.9(8) . . . . ?
C2 C1 C3 C4 -169.7(6) . . . . ?
C2 C1 C3 C6 -49.1(10) . . . . ?
C2 C1 C3 C8 70.0(7) . . . . ?
C2 C1 C3B C4B -174.7(5) . . . . ?
C2 C1 C3B C6B -60.1(7) . . . . ?
C2 C1 C3B C8B 64.8(9) . . . . ?
C2 N2 C24 C25 27(2) . . . . ?
C2 N2 C24 C29 -153.2(12) . . . . ?
C2 N2 C35 C30 154.4(13) . . . . ?
C2 N2 C35 C34 -34(3) . . . . ?
C2 N2A C24B C25B 14(2) . . . . ?
C2 N2A C24B C29B -166.5(14) . . . . ?
C2 N2A C35B C30B 165.5(15) . . . . ?
C2 N2A C35B C34B -6(3) . . . . ?
C12 N1 C1 C2 -1.3(5) . . . . ?
C12 N1 C1 C3 -168.0(4) . . . . ?
C12 N1 C1 C3B 164.8(4) . . . . ?
C12 N1 C5 C4 165.8(7) . . . . ?
C12 N1 C5 C10 45.5(12) . . . . ?
C12 N1 C5 C11 -68.0(16) . . . . ?
C12 N1 C5B C4B 175.7(5) . . . . ?
C12 N1 C5B C10B 60.9(14) . . . . ?
C12 N1 C5B C11B -69.9(18) . . . . ?
C12 C13 C18 C19 -104.4(3) . . . . ?
C12 C13 C18 C20 132.2(3) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C12 C13 C14B C15B -4(2) . . . . ?
C12 C17 C21 C22 -128.6(14) . . . . ?
C12 C17 C21 C23 110.0(14) . . . . ?
C12 C17B C21B C22B -123.0(12) . . . . ?
C12 C17B C21B C23B 112.8(12) . . . . ?
C13 C12 C17 C16 1.1(18) . . . . ?
C13 C12 C17 C21 -168.7(8) . . . . ?
C13 C12 C17B C16B 6.0(15) . . . . ?
C13 C12 C17B C21B -172.8(9) . . . . ?
C13 C14 C15 C16 -3(3) . . . . ?
C13 C14B C15B C16B 6(2) . . . . ?
C18 C13 C14 C15 -172.5(12) . . . . ?
C18 C13 C14B C15B -175.8(13) . . . . ?
N2 C24 C25 C26 -177.7(13) . . . . ?
N2 C24 C29 C28 178.8(12) . . . . ?
N2 C24 C29 C30 6.7(15) . . . . ?
C3 C1 C2 O1 160.5(4) . . . . ?
C3 C1 C2 N2 -15.6(8) . . . . ?
C3 C4 C5 N1 8.6(13) . . . . ?
C3 C4 C5 C10 127.6(14) . . . . ?
C3 C4 C5 C11 -110.1(15) . . . . ?
C4 C3 C6 C7 59.3(13) . . . . ?
C4 C3 C8 C9 -53.3(9) . . . . ?
C5 N1 C1 C2 176.1(7) . . . . ?
C5 N1 C1 C3 9.4(7) . . . . ?
C5 N1 C12 C13 -82.4(7) . . . . ?
C5 N1 C12 C17 95.2(11) . . . . ?
C6 C3 C4 C5 -126.9(11) . . . . ?
C6 C3 C8 C9 -173.6(8) . . . . ?
C8 C3 C4 C5 116.0(10) . . . . ?
C8 C3 C6 C7 -179.4(9) . . . . ?
C14 C13 C18 C19 71.3(12) . . . . ?
C14 C13 C18 C20 -52.1(12) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C12 -0.4(19) . . . . ?
C15 C16 C17 C21 170.6(12) . . . . ?
C16 C17 C21 C22 61.8(15) . . . . ?
C16 C17 C21 C23 -59.6(16) . . . . ?
C17 C12 C13 C18 173.6(9) . . . . ?
C17 C12 C13 C14 -2.7(14) . . . . ?
C24 N2 C35 C30 14(2) . . . . ?
C24 N2 C35 C34 -175(2) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C29 C30 C31 -179.6(17) . . . . ?
C24 C29 C30 C35 1.0(17) . . . . ?
C25 C24 C29 C28 -1.2(18) . . . . ?
C25 C24 C29 C30 -173.3(13) . . . . ?
C25 C26 C27 C28 0.8(17) . . . . ?
C26 C27 C28 C29 0.5(19) . . . . ?
C27 C28 C29 C24 -0.3(19) . . . . ?
C27 C28 C29 C30 168.4(17) . . . . ?
C28 C29 C30 C31 11(3) . . . . ?
C28 C29 C30 C35 -168.5(18) . . . . ?
C29 C24 C25 C26 2.3(16) . . . . ?
C29 C30 C31 C32 179.9(17) . . . . ?
C29 C30 C35 N2 -9(2) . . . . ?
C29 C30 C35 C34 178.4(18) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C30 C35 N2 172.0(17) . . . . ?
C31 C30 C35 C34 -1(3) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 N2 -169(2) . . . . ?
C33 C34 C35 C30 1(3) . . . . ?
C35 N2 C24 C25 166.9(15) . . . . ?
C35 N2 C24 C29 -13.1(17) . . . . ?
C35 C30 C31 C32 -1(2) . . . . ?
N2A C24B C25B C26B 179.6(13) . . . . ?
N2A C24B C29B C28B 178.3(13) . . . . ?
N2A C24B C29B C30B 2.0(17) . . . . ?
C3B C1 C2 O1 -167.2(5) . . . . ?
C3B C1 C2 N2A 5.3(10) . . . . ?
C3B C4B C5B N1 27.2(11) . . . . ?
C3B C4B C5B C10B 143.0(16) . . . . ?
C3B C4B C5B C11B -95.5(15) . . . . ?
C4B C3B C6B C7B 56.6(12) . . . . ?
C4B C3B C8B C9B 56.1(12) . . . . ?
C5B N1 C1 C2 -169.4(7) . . . . ?
C5B N1 C1 C3B -3.2(8) . . . . ?
C5B N1 C12 C13 -97.1(8) . . . . ?
C5B N1 C12 C17B 85.4(11) . . . . ?
C6B C3B C4B C5B -145.5(10) . . . . ?
C6B C3B C8B C9B -65.7(10) . . . . ?
C8B C3B C4B C5B 92.0(12) . . . . ?
C8B C3B C6B C7B -179.8(9) . . . . ?
C14B C13 C18 C19 67.0(10) . . . . ?
C14B C13 C18 C20 -56.4(10) . . . . ?
C14B C15B C16B C17B -2(2) . . . . ?
C15B C16B C17B C12 -4.5(19) . . . . ?
C15B C16B C17B C21B 174.4(12) . . . . ?
C16B C17B C21B C22B 58.1(14) . . . . ?
C16B C17B C21B C23B -66.1(15) . . . . ?
C17B C12 C13 C18 168.6(7) . . . . ?
C17B C12 C13 C14B -1.7(13) . . . . ?
C24B N2A C35B C30B 1(2) . . . . ?
C24B N2A C35B C34B -170.4(19) . . . . ?
C24B C25B C26B C27B 1.6(17) . . . . ?
C24B C29B C30B C31B 171.3(19) . . . . ?
C24B C29B C30B C35B -1(2) . . . . ?
C25B C24B C29B C28B -2(2) . . . . ?
C25B C24B C29B C30B -178.0(14) . . . . ?
C25B C26B C27B C28B -0.8(19) . . . . ?
C26B C27B C28B C29B -1(2) . . . . ?
C27B C28B C29B C24B 2(2) . . . . ?
C27B C28B C29B C30B 177.9(17) . . . . ?
C28B C29B C30B C31B -5(3) . . . . ?
C28B C29B C30B C35B -177.3(17) . . . . ?
C29B C24B C25B C26B -0.3(19) . . . . ?
C29B C30B C31B C32B -171(2) . . . . ?
C29B C30B C35B N2A 0(2) . . . . ?
C29B C30B C35B C34B 171(2) . . . . ?
C30B C31B C32B C33B 0(2) . . . . ?
C31B C30B C35B N2A -173.8(17) . . . . ?
C31B C30B C35B C34B -3(3) . . . . ?
C31B C32B C33B C34B 0(2) . . . . ?
C32B C33B C34B C35B -2(3) . . . . ?
C33B C34B C35B N2A 173(2) . . . . ?
C33B C34B C35B C30B 3(3) . . . . ?
C35B N2A C24B C25B 178.4(16) . . . . ?
C35B N2A C24B C29B -1.7(17) . . . . ?
C35B C30B C31B C32B 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 1.107
_oxdiff_exptl_absorpt_empirical_full_min 0.892
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2191545'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;UGA CEA Grenoble
France
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H44 N2 O'
_chemical_formula_sum            'C35 H44 N2 O'
_chemical_formula_weight         508.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9008(7)
_cell_length_b                   10.0800(3)
_cell_length_c                   18.4449(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.381(4)
_cell_angle_gamma                90
_cell_volume                     2898.21(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      27.7590
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0128
-1 0 0 0.0128
1 0 -1 0.0793
-1 0 1 0.0613
0 0 -1 0.1080
0 0 1 0.0870
-1 2 -2 0.2561
1 -2 2 0.2561
0 -1 -1 0.2966
0 1 1 0.2836

_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 0.0012 -0.0002 0.0300 0.0149 -0.0308
-0.9991 -0.0012 0.0002 -0.0300 -0.0149 0.0308
1.0011 0.0019 -1.0004 0.0017 0.0419 -0.0338
-1.0011 -0.0019 1.0004 -0.0017 -0.0419 0.0338
0.0021 0.0007 -1.0002 -0.0282 0.0270 -0.0031
-0.0021 -0.0007 1.0002 0.0282 -0.0270 0.0031
-1.0042 2.0017 -1.9976 -0.0232 0.1166 0.1238
1.0042 -2.0017 1.9976 0.0232 -0.1166 -0.1238
0.0067 -1.0001 -1.0014 -0.0599 -0.0117 -0.0527
-0.0067 1.0001 1.0014 0.0599 0.0117 0.0527

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_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      4.00  94.00   1.00  120.00    --   25.56  57.00  30.00   90
  2  ω      0.00  98.00   1.00  120.00    --   25.56  37.00-120.00   98
  3  ω    -47.00  51.00   1.00  120.00    --   25.56 -37.00  60.00   98
  4  ω    -43.00  47.00   1.00  120.00    --   25.56 -57.00-120.00   90
  5  ω      4.00  56.00   1.00  120.00    --   25.56  57.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299567000
_diffrn_orient_matrix_UB_12      0.0317045000
_diffrn_orient_matrix_UB_13      0.0283138000
_diffrn_orient_matrix_UB_21      0.0148622000
_diffrn_orient_matrix_UB_22      0.0387819000
_diffrn_orient_matrix_UB_23      -0.0269821000
_diffrn_orient_matrix_UB_31      -0.0308536000
_diffrn_orient_matrix_UB_32      0.0494262000
_diffrn_orient_matrix_UB_33      0.0030498000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4810
_reflns_number_total             8836
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.007
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
O1 O 0.31545(8) 0.59018(11) 0.24350(6) 0.0289(3) Uani 1 1 d . . . . .
N1 N 0.26078(8) 0.31549(13) 0.21360(7) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.27313(9) 0.57531(13) 0.35328(8) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.29887(10) 0.36613(16) 0.28627(9) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.2669(9) 0.3311(14) 0.3252(8) 0.013(4) Uiso 1 1 d . . . . .
C3 C 0.39513(10) 0.31404(16) 0.30399(9) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.39780(11) 0.22204(17) 0.23760(9) 0.0231(4) Uani 1 1 d . . . . .
H4A H 0.3862(10) 0.1271(17) 0.2505(10) 0.029(5) Uiso 1 1 d . . . . .
H4B H 0.4557(11) 0.2222(16) 0.2224(9) 0.030(5) Uiso 1 1 d . . . . .
C5 C 0.32576(10) 0.26471(16) 0.17360(9) 0.0217(4) Uani 1 1 d . . . . .
C2 C 0.29461(10) 0.51794(16) 0.28941(9) 0.0225(4) Uani 1 1 d . . . . .
C35 C 0.31567(11) 0.68818(16) 0.38878(9) 0.0258(4) Uani 1 1 d . . . . .
C34 C 0.37667(12) 0.76905(18) 0.36688(11) 0.0301(4) Uani 1 1 d . . . . .
H34 H 0.3925(11) 0.7537(17) 0.3208(10) 0.032(5) Uiso 1 1 d . . . . .
C33 C 0.41015(12) 0.87124(18) 0.41394(12) 0.0362(5) Uani 1 1 d . . . . .
H33 H 0.4536(12) 0.9325(18) 0.3990(10) 0.041(5) Uiso 1 1 d . . . . .
C32 C 0.38390(13) 0.8925(2) 0.48104(12) 0.0401(5) Uani 1 1 d . . . . .
H32 H 0.4113(12) 0.967(2) 0.5126(11) 0.049(6) Uiso 1 1 d . . . . .
C31 C 0.32368(13) 0.81191(19) 0.50247(11) 0.0370(5) Uani 1 1 d . . . . .
H31 H 0.3041(12) 0.8209(19) 0.5494(11) 0.046(6) Uiso 1 1 d . . . . .
C30 C 0.28843(11) 0.70796(17) 0.45592(10) 0.0289(4) Uani 1 1 d . . . . .
C29 C 0.22436(11) 0.60816(17) 0.46059(10) 0.0292(4) Uani 1 1 d . . . . .
C28 C 0.17260(13) 0.5840(2) 0.51187(11) 0.0380(5) Uani 1 1 d . . . . .
H28 H 0.1813(12) 0.638(2) 0.5570(12) 0.047(6) Uiso 1 1 d . . . . .
C27 C 0.11244(13) 0.4846(2) 0.49850(12) 0.0428(5) Uani 1 1 d . . . . .
H27 H 0.0754(12) 0.4675(18) 0.5344(11) 0.041(5) Uiso 1 1 d . . . . .
C26 C 0.10090(13) 0.4122(2) 0.43339(12) 0.0394(5) Uani 1 1 d . . . . .
H26 H 0.0557(13) 0.343(2) 0.4246(11) 0.054(6) Uiso 1 1 d . . . . .
C25 C 0.15108(12) 0.43417(19) 0.38070(11) 0.0318(4) Uani 1 1 d . . . . .
H25 H 0.1420(12) 0.3824(18) 0.3354(11) 0.042(6) Uiso 1 1 d . . . . .
C24 C 0.21488(11) 0.52951(17) 0.39666(10) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.40906(12) 0.23337(18) 0.37658(10) 0.0273(4) Uani 1 1 d . . . . .
H8A H 0.4660(10) 0.1847(16) 0.3814(9) 0.024(5) Uiso 1 1 d . . . . .
H8B H 0.3620(11) 0.1635(17) 0.3709(9) 0.028(5) Uiso 1 1 d . . . . .
C9 C 0.40912(16) 0.3137(2) 0.44651(11) 0.0412(5) Uani 1 1 d . . . . .
H9A H 0.4586(15) 0.383(2) 0.4571(12) 0.067(7) Uiso 1 1 d . . . . .
H9B H 0.3533(13) 0.361(2) 0.4448(11) 0.050(6) Uiso 1 1 d . . . . .
H9C H 0.4147(13) 0.254(2) 0.4902(13) 0.057(7) Uiso 1 1 d . . . . .
C6 C 0.46465(11) 0.42247(18) 0.30981(11) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.4592(10) 0.4666(16) 0.2600(10) 0.028(5) Uiso 1 1 d . . . . .
H6B H 0.4541(11) 0.4938(19) 0.3455(11) 0.037(5) Uiso 1 1 d . . . . .
C7 C 0.55604(12) 0.3691(2) 0.33331(13) 0.0352(5) Uani 1 1 d . . . . .
H7A H 0.5684(12) 0.3509(19) 0.3874(12) 0.041(6) Uiso 1 1 d . . . . .
H7B H 0.5981(14) 0.432(2) 0.3230(12) 0.056(6) Uiso 1 1 d . . . . .
H7C H 0.5652(12) 0.281(2) 0.3076(11) 0.046(6) Uiso 1 1 d . . . . .
C11 C 0.35673(12) 0.37276(19) 0.12605(10) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.3723(11) 0.4553(18) 0.1528(10) 0.030(5) Uiso 1 1 d . . . . .
H11B H 0.4090(11) 0.3421(17) 0.1077(10) 0.031(5) Uiso 1 1 d . . . . .
H11C H 0.3106(12) 0.3918(18) 0.0823(11) 0.039(5) Uiso 1 1 d . . . . .
C10 C 0.29083(13) 0.15103(19) 0.12235(11) 0.0280(4) Uani 1 1 d . . . . .
H10A H 0.3359(11) 0.1193(17) 0.0966(10) 0.033(5) Uiso 1 1 d . . . . .
H10B H 0.2400(11) 0.1817(17) 0.0849(10) 0.034(5) Uiso 1 1 d . . . . .
H10C H 0.2705(11) 0.0764(17) 0.1493(10) 0.031(5) Uiso 1 1 d . . . . .
C12 C 0.17142(10) 0.28266(16) 0.19706(9) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.11413(10) 0.36801(16) 0.15125(9) 0.0228(4) Uani 1 1 d . . . . .
C16 C 0.02708(11) 0.33735(19) 0.13589(10) 0.0302(4) Uani 1 1 d . . . . .
H16 H -0.0136(11) 0.3980(17) 0.1040(10) 0.033(5) Uiso 1 1 d . . . . .
C15 C -0.00468(12) 0.22687(18) 0.16584(11) 0.0330(4) Uani 1 1 d . . . . .
H15 H -0.0678(12) 0.2054(18) 0.1543(10) 0.042(6) Uiso 1 1 d . . . . .
C14 C 0.05162(11) 0.14414(18) 0.21128(10) 0.0300(4) Uani 1 1 d . . . . .
H14 H 0.0313(11) 0.0607(19) 0.2316(10) 0.041(5) Uiso 1 1 d . . . . .
C13 C 0.13975(10) 0.16793(16) 0.22709(9) 0.0238(4) Uani 1 1 d . . . . .
C21 C 0.14381(11) 0.49183(17) 0.11746(10) 0.0265(4) Uani 1 1 d . . . . .
H21 H 0.2065(10) 0.5038(15) 0.1372(9) 0.017(4) Uiso 1 1 d . . . . .
C23 C 0.09844(16) 0.6151(2) 0.13901(15) 0.0436(6) Uani 1 1 d . . . . .
H23A H 0.0349(15) 0.609(2) 0.1206(12) 0.062(7) Uiso 1 1 d . . . . .
H23B H 0.1198(13) 0.698(2) 0.1192(12) 0.062(7) Uiso 1 1 d . . . . .
H23C H 0.1096(13) 0.625(2) 0.1937(13) 0.052(7) Uiso 1 1 d . . . . .
C22 C 0.13157(14) 0.4788(3) 0.03347(11) 0.0399(5) Uani 1 1 d . . . . .
H22A H 0.0711(13) 0.4610(19) 0.0115(11) 0.047(6) Uiso 1 1 d . . . . .
H22B H 0.1645(14) 0.399(2) 0.0198(12) 0.055(7) Uiso 1 1 d . . . . .
H22C H 0.1525(13) 0.558(2) 0.0085(12) 0.058(7) Uiso 1 1 d . . . . .
C18 C 0.19657(11) 0.06725(17) 0.27442(10) 0.0261(4) Uani 1 1 d . . . . .
H18 H 0.2567(11) 0.0917(16) 0.2756(9) 0.024(5) Uiso 1 1 d . . . . .
C19 C 0.18202(14) -0.07288(19) 0.24222(13) 0.0364(5) Uani 1 1 d . . . . .
H19A H 0.2234(12) -0.136(2) 0.2690(11) 0.047(6) Uiso 1 1 d . . . . .
H19B H 0.1230(12) -0.1060(18) 0.2456(11) 0.042(6) Uiso 1 1 d . . . . .
H19C H 0.1880(13) -0.075(2) 0.1894(13) 0.059(7) Uiso 1 1 d . . . . .
C20 C 0.18366(14) 0.0666(2) 0.35449(11) 0.0349(5) Uani 1 1 d . . . . .
H20A H 0.1985(12) 0.153(2) 0.3787(11) 0.047(6) Uiso 1 1 d . . . . .
H20B H 0.2198(12) -0.0047(19) 0.3821(11) 0.039(5) Uiso 1 1 d . . . . .
H20C H 0.1211(13) 0.0426(18) 0.3560(10) 0.042(5) Uiso 1 1 d . . . . .


_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
O1 C2 1.2116(19) . ?
N1 C1 1.450(2) . ?
N1 C5 1.4748(19) . ?
N1 C12 1.432(2) . ?
N2 C2 1.413(2) . ?
N2 C35 1.416(2) . ?
N2 C24 1.416(2) . ?
C1 H1 1.021(15) . ?
C1 C3 1.590(2) . ?
C1 C2 1.533(2) . ?
C3 C4 1.543(2) . ?
C3 C8 1.545(2) . ?
C3 C6 1.543(2) . ?
C4 H4A 1.012(17) . ?
C4 H4B 1.014(17) . ?
C4 C5 1.535(2) . ?
C5 C11 1.539(2) . ?
C5 C10 1.519(2) . ?
C35 C34 1.387(3) . ?
C35 C30 1.405(2) . ?
C34 H34 0.945(18) . ?
C34 C33 1.384(3) . ?
C33 H33 1.005(19) . ?
C33 C32 1.398(3) . ?
C32 H32 1.00(2) . ?
C32 C31 1.372(3) . ?
C31 H31 0.98(2) . ?
C31 C30 1.400(3) . ?
C30 C29 1.446(3) . ?
C29 C28 1.392(3) . ?
C29 C24 1.404(2) . ?
C28 H28 0.98(2) . ?
C28 C27 1.374(3) . ?
C27 H27 0.985(19) . ?
C27 C26 1.386(3) . ?
C26 H26 0.99(2) . ?
C26 C25 1.391(3) . ?
C25 H25 0.971(19) . ?
C25 C24 1.386(3) . ?
C8 H8A 1.019(16) . ?
C8 H8B 1.018(17) . ?
C8 C9 1.523(3) . ?
C9 H9A 1.04(2) . ?
C9 H9B 1.00(2) . ?
C9 H9C 1.00(2) . ?
C6 H6A 1.009(17) . ?
C6 H6B 1.011(19) . ?
C6 C7 1.530(3) . ?
C7 H7A 1.00(2) . ?
C7 H7B 0.97(2) . ?
C7 H7C 1.03(2) . ?
C11 H11A 0.974(18) . ?
C11 H11B 1.006(18) . ?
C11 H11C 0.996(19) . ?
C10 H10A 0.987(18) . ?
C10 H10B 1.002(18) . ?
C10 H10C 0.990(18) . ?
C12 C17 1.407(2) . ?
C12 C13 1.417(2) . ?
C17 C16 1.392(2) . ?
C17 C21 1.512(2) . ?
C16 H16 0.994(18) . ?
C16 C15 1.382(3) . ?
C15 H15 1.008(19) . ?
C15 C14 1.380(3) . ?
C14 H14 0.999(19) . ?
C14 C13 1.395(2) . ?
C13 C18 1.516(2) . ?
C21 H21 0.999(15) . ?
C21 C23 1.528(3) . ?
C21 C22 1.528(3) . ?
C23 H23A 1.00(2) . ?
C23 H23B 1.00(2) . ?
C23 H23C 0.99(2) . ?
C22 H22A 0.98(2) . ?
C22 H22B 1.02(2) . ?
C22 H22C 1.01(2) . ?
C18 H18 0.983(16) . ?
C18 C19 1.532(3) . ?
C18 C20 1.531(3) . ?
C19 H19A 0.98(2) . ?
C19 H19B 1.009(19) . ?
C19 H19C 1.00(2) . ?
C20 H20A 0.99(2) . ?
C20 H20B 1.00(2) . ?
C20 H20C 1.029(19) . ?

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 C5 112.24(12) . . ?
C12 N1 C1 119.61(12) . . ?
C12 N1 C5 125.23(12) . . ?
C2 N2 C35 122.83(14) . . ?
C2 N2 C24 129.08(14) . . ?
C24 N2 C35 107.86(14) . . ?
N1 C1 H1 110.7(8) . . ?
N1 C1 C3 106.46(12) . . ?
N1 C1 C2 111.88(13) . . ?
C3 C1 H1 109.5(8) . . ?
C2 C1 H1 106.7(8) . . ?
C2 C1 C3 111.70(13) . . ?
C4 C3 C1 102.21(12) . . ?
C4 C3 C8 110.47(14) . . ?
C8 C3 C1 108.64(13) . . ?
C6 C3 C1 115.32(13) . . ?
C6 C3 C4 110.44(14) . . ?
C6 C3 C8 109.54(14) . . ?
C3 C4 H4A 110.3(10) . . ?
C3 C4 H4B 112.8(10) . . ?
H4A C4 H4B 106.5(13) . . ?
C5 C4 C3 107.97(13) . . ?
C5 C4 H4A 107.6(10) . . ?
C5 C4 H4B 111.6(10) . . ?
N1 C5 C4 101.69(13) . . ?
N1 C5 C11 111.96(13) . . ?
N1 C5 C10 111.53(13) . . ?
C4 C5 C11 111.25(14) . . ?
C10 C5 C4 113.13(14) . . ?
C10 C5 C11 107.34(14) . . ?
O1 C2 N2 118.75(15) . . ?
O1 C2 C1 123.58(15) . . ?
N2 C2 C1 117.36(14) . . ?
C34 C35 N2 129.43(16) . . ?
C34 C35 C30 121.91(16) . . ?
C30 C35 N2 108.63(15) . . ?
C35 C34 H34 119.4(11) . . ?
C33 C34 C35 117.34(18) . . ?
C33 C34 H34 123.2(11) . . ?
C34 C33 H33 119.1(11) . . ?
C34 C33 C32 121.6(2) . . ?
C32 C33 H33 119.3(11) . . ?
C33 C32 H32 117.4(12) . . ?
C31 C32 C33 120.74(19) . . ?
C31 C32 H32 121.9(12) . . ?
C32 C31 H31 124.1(12) . . ?
C32 C31 C30 118.97(19) . . ?
C30 C31 H31 116.9(12) . . ?
C35 C30 C29 107.29(15) . . ?
C31 C30 C35 119.43(18) . . ?
C31 C30 C29 133.28(18) . . ?
C28 C29 C30 132.82(18) . . ?
C28 C29 C24 119.48(18) . . ?
C24 C29 C30 107.63(15) . . ?
C29 C28 H28 118.5(12) . . ?
C27 C28 C29 119.3(2) . . ?
C27 C28 H28 122.2(12) . . ?
C28 C27 H27 119.7(11) . . ?
C28 C27 C26 120.54(19) . . ?
C26 C27 H27 119.7(11) . . ?
C27 C26 H26 118.6(12) . . ?
C27 C26 C25 121.7(2) . . ?
C25 C26 H26 119.7(12) . . ?
C26 C25 H25 120.5(11) . . ?
C24 C25 C26 117.29(19) . . ?
C24 C25 H25 122.2(11) . . ?
C29 C24 N2 108.47(15) . . ?
C25 C24 N2 129.73(17) . . ?
C25 C24 C29 121.50(17) . . ?
C3 C8 H8A 107.6(9) . . ?
C3 C8 H8B 107.3(10) . . ?
H8A C8 H8B 107.4(13) . . ?
C9 C8 C3 115.49(16) . . ?
C9 C8 H8A 109.3(9) . . ?
C9 C8 H8B 109.4(10) . . ?
C8 C9 H9A 112.9(13) . . ?
C8 C9 H9B 112.0(12) . . ?
C8 C9 H9C 110.3(12) . . ?
H9A C9 H9B 108.4(17) . . ?
H9A C9 H9C 108.1(17) . . ?
H9B C9 H9C 104.7(16) . . ?
C3 C6 H6A 108.5(10) . . ?
C3 C6 H6B 109.9(10) . . ?
H6A C6 H6B 106.5(14) . . ?
C7 C6 C3 113.45(15) . . ?
C7 C6 H6A 108.6(9) . . ?
C7 C6 H6B 109.6(10) . . ?
C6 C7 H7A 109.7(11) . . ?
C6 C7 H7B 111.6(12) . . ?
C6 C7 H7C 112.6(11) . . ?
H7A C7 H7B 108.0(17) . . ?
H7A C7 H7C 106.5(15) . . ?
H7B C7 H7C 108.1(16) . . ?
C5 C11 H11A 113.2(10) . . ?
C5 C11 H11B 110.7(10) . . ?
C5 C11 H11C 109.4(10) . . ?
H11A C11 H11B 106.7(14) . . ?
H11A C11 H11C 108.6(15) . . ?
H11B C11 H11C 108.2(14) . . ?
C5 C10 H10A 109.4(10) . . ?
C5 C10 H10B 110.0(10) . . ?
C5 C10 H10C 112.1(10) . . ?
H10A C10 H10B 109.3(14) . . ?
H10A C10 H10C 109.6(14) . . ?
H10B C10 H10C 106.3(14) . . ?
C17 C12 N1 118.96(14) . . ?
C17 C12 C13 119.71(15) . . ?
C13 C12 N1 121.31(14) . . ?
C12 C17 C21 122.31(15) . . ?
C16 C17 C12 119.11(16) . . ?
C16 C17 C21 118.58(15) . . ?
C17 C16 H16 119.2(10) . . ?
C15 C16 C17 121.65(17) . . ?
C15 C16 H16 119.1(10) . . ?
C16 C15 H15 121.0(11) . . ?
C14 C15 C16 119.04(17) . . ?
C14 C15 H15 119.9(11) . . ?
C15 C14 H14 121.2(11) . . ?
C15 C14 C13 121.87(17) . . ?
C13 C14 H14 116.8(11) . . ?
C12 C13 C18 123.65(15) . . ?
C14 C13 C12 118.59(16) . . ?
C14 C13 C18 117.75(15) . . ?
C17 C21 H21 108.7(9) . . ?
C17 C21 C23 111.24(15) . . ?
C17 C21 C22 111.05(16) . . ?
C23 C21 H21 107.2(9) . . ?
C23 C21 C22 111.18(18) . . ?
C22 C21 H21 107.3(9) . . ?
C21 C23 H23A 111.0(13) . . ?
C21 C23 H23B 112.0(12) . . ?
C21 C23 H23C 110.2(12) . . ?
H23A C23 H23B 108.7(17) . . ?
H23A C23 H23C 108.4(17) . . ?
H23B C23 H23C 106.5(17) . . ?
C21 C22 H22A 110.6(11) . . ?
C21 C22 H22B 110.5(12) . . ?
C21 C22 H22C 114.0(13) . . ?
H22A C22 H22B 105.1(17) . . ?
H22A C22 H22C 109.9(17) . . ?
H22B C22 H22C 106.3(16) . . ?
C13 C18 H18 108.2(10) . . ?
C13 C18 C19 111.52(15) . . ?
C13 C18 C20 112.34(15) . . ?
C19 C18 H18 108.1(9) . . ?
C20 C18 H18 107.1(10) . . ?
C20 C18 C19 109.36(16) . . ?
C18 C19 H19A 111.9(12) . . ?
C18 C19 H19B 110.6(11) . . ?
C18 C19 H19C 111.0(12) . . ?
H19A C19 H19B 107.1(15) . . ?
H19A C19 H19C 107.2(17) . . ?
H19B C19 H19C 108.8(17) . . ?
C18 C20 H20A 111.5(12) . . ?
C18 C20 H20B 108.8(11) . . ?
C18 C20 H20C 109.9(11) . . ?
H20A C20 H20B 110.3(16) . . ?
H20A C20 H20C 110.0(15) . . ?
H20B C20 H20C 106.2(15) . . ?

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 C3 C4 -5.66(16) . . . . ?
N1 C1 C3 C8 -122.44(14) . . . . ?
N1 C1 C3 C6 114.18(15) . . . . ?
N1 C1 C2 O1 -47.9(2) . . . . ?
N1 C1 C2 N2 138.53(14) . . . . ?
N1 C12 C17 C16 -179.12(14) . . . . ?
N1 C12 C17 C21 1.3(2) . . . . ?
N1 C12 C13 C14 177.48(15) . . . . ?
N1 C12 C13 C18 -3.9(2) . . . . ?
N2 C35 C34 C33 -177.82(17) . . . . ?
N2 C35 C30 C31 178.03(15) . . . . ?
N2 C35 C30 C29 -2.60(18) . . . . ?
C1 N1 C5 C4 27.93(16) . . . . ?
C1 N1 C5 C11 -90.92(16) . . . . ?
C1 N1 C5 C10 148.78(14) . . . . ?
C1 N1 C12 C17 105.50(17) . . . . ?
C1 N1 C12 C13 -73.18(19) . . . . ?
C1 C3 C4 C5 22.68(16) . . . . ?
C1 C3 C8 C9 -69.5(2) . . . . ?
C1 C3 C6 C7 175.13(16) . . . . ?
C3 C1 C2 O1 71.4(2) . . . . ?
C3 C1 C2 N2 -102.24(16) . . . . ?
C3 C4 C5 N1 -30.84(16) . . . . ?
C3 C4 C5 C11 88.52(16) . . . . ?
C3 C4 C5 C10 -150.56(14) . . . . ?
C4 C3 C8 C9 179.13(16) . . . . ?
C4 C3 C6 C7 -69.7(2) . . . . ?
C5 N1 C1 C3 -14.32(16) . . . . ?
C5 N1 C1 C2 107.96(15) . . . . ?
C5 N1 C12 C17 -95.37(19) . . . . ?
C5 N1 C12 C13 85.9(2) . . . . ?
C2 N2 C35 C34 6.7(3) . . . . ?
C2 N2 C35 C30 -171.30(14) . . . . ?
C2 N2 C24 C29 171.26(15) . . . . ?
C2 N2 C24 C25 -15.1(3) . . . . ?
C2 C1 C3 C4 -128.06(14) . . . . ?
C2 C1 C3 C8 115.16(15) . . . . ?
C2 C1 C3 C6 -8.21(19) . . . . ?
C35 N2 C2 O1 -36.5(2) . . . . ?
C35 N2 C2 C1 137.40(15) . . . . ?
C35 N2 C24 C29 -3.25(18) . . . . ?
C35 N2 C24 C25 170.41(18) . . . . ?
C35 C34 C33 C32 0.1(3) . . . . ?
C35 C30 C29 C28 -176.10(19) . . . . ?
C35 C30 C29 C24 0.58(19) . . . . ?
C34 C35 C30 C31 -0.1(3) . . . . ?
C34 C35 C30 C29 179.24(16) . . . . ?
C34 C33 C32 C31 0.1(3) . . . . ?
C33 C32 C31 C30 -0.3(3) . . . . ?
C32 C31 C30 C35 0.3(3) . . . . ?
C32 C31 C30 C29 -178.87(18) . . . . ?
C31 C30 C29 C28 3.2(3) . . . . ?
C31 C30 C29 C24 179.83(18) . . . . ?
C30 C35 C34 C33 -0.1(3) . . . . ?
C30 C29 C28 C27 175.60(19) . . . . ?
C30 C29 C24 N2 1.65(19) . . . . ?
C30 C29 C24 C25 -172.63(16) . . . . ?
C29 C28 C27 C26 -2.5(3) . . . . ?
C28 C29 C24 N2 178.85(15) . . . . ?
C28 C29 C24 C25 4.6(3) . . . . ?
C28 C27 C26 C25 2.1(3) . . . . ?
C27 C26 C25 C24 1.6(3) . . . . ?
C26 C25 C24 N2 -177.83(17) . . . . ?
C26 C25 C24 C29 -4.9(3) . . . . ?
C24 N2 C2 O1 149.71(16) . . . . ?
C24 N2 C2 C1 -36.4(2) . . . . ?
C24 N2 C35 C34 -178.38(17) . . . . ?
C24 N2 C35 C30 3.63(18) . . . . ?
C24 C29 C28 C27 -0.8(3) . . . . ?
C8 C3 C4 C5 138.14(14) . . . . ?
C8 C3 C6 C7 52.2(2) . . . . ?
C6 C3 C4 C5 -100.52(16) . . . . ?
C6 C3 C8 C9 57.3(2) . . . . ?
C12 N1 C1 C3 147.35(13) . . . . ?
C12 N1 C1 C2 -90.37(16) . . . . ?
C12 N1 C5 C4 -132.52(15) . . . . ?
C12 N1 C5 C11 108.63(17) . . . . ?
C12 N1 C5 C10 -11.7(2) . . . . ?
C12 C17 C16 C15 1.5(3) . . . . ?
C12 C17 C21 C23 -123.09(19) . . . . ?
C12 C17 C21 C22 112.51(19) . . . . ?
C12 C13 C18 C19 -124.24(18) . . . . ?
C12 C13 C18 C20 112.56(19) . . . . ?
C17 C12 C13 C14 -1.2(2) . . . . ?
C17 C12 C13 C18 177.46(15) . . . . ?
C17 C16 C15 C14 -0.9(3) . . . . ?
C16 C17 C21 C23 57.4(2) . . . . ?
C16 C17 C21 C22 -67.0(2) . . . . ?
C16 C15 C14 C13 -0.8(3) . . . . ?
C15 C14 C13 C12 1.8(3) . . . . ?
C15 C14 C13 C18 -176.90(17) . . . . ?
C14 C13 C18 C19 54.4(2) . . . . ?
C14 C13 C18 C20 -68.8(2) . . . . ?
C13 C12 C17 C16 -0.4(2) . . . . ?
C13 C12 C17 C21 -179.95(15) . . . . ?
C21 C17 C16 C15 -178.97(17) . . . . ?

_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 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.854
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2bCl
_database_code_depnum_ccdc_archive 'CCDC 2191543'
loop_
_audit_author_name
_audit_author_address
'Jacques Pecaut'
;UGA CEA Grenoble
France
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cl0.5), 2(C17.5 H21.5 N O0.5), 0.5(H O0.5), C2 H5 O0.5'
_chemical_formula_sum            'C37 H48.50 Cl N2 O1.75'
_chemical_formula_weight         584.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H50 N2 O1 Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.5309(4)
_cell_length_b                   14.9228(3)
_cell_length_c                   25.1286(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.6541(18)
_cell_angle_gamma                90
_cell_volume                     6542.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14195
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      26.6220
_cell_measurement_theta_min      2.1140
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0395
0 0 1 0.0395
-1 0 0 0.1799
1 0 0 0.1799
0 -1 -1 0.1469
0 1 1 0.1969
0 1 -1 0.1723
0 -1 1 0.1153

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_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    -25.00  67.00   1.00   20.00    --   25.56 -99.00 120.00   92
  2  ω    -25.00  67.00   1.00   20.00    --   25.56 -99.00 -60.00   92
  3  ω    -25.00  67.00   1.00   20.00    --   25.56 -99.00-150.00   92
  4  ω    -97.00   3.00   1.00   20.00    --  -26.97 -77.00  60.00  100
  5  ω    -96.00  -6.00   1.00   20.00    --  -26.97 -57.00 -60.00   90
  6  ω    -97.00   3.00   1.00   20.00    --  -26.97 -77.00-120.00  100
  7  ω    -96.00   1.00   1.00   20.00    --  -26.97 -73.00 133.00   97
  8  ω   -104.00 -32.00   1.00   20.00    --  -26.97 178.00 -60.00   72
  9  ω   -100.00  17.00   1.00   20.00    --  -26.97 -19.00 120.00  117
 10  ω    -47.00   3.00   1.00   20.00    --   25.56 -37.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058017000
_diffrn_orient_matrix_UB_12      0.0299048000
_diffrn_orient_matrix_UB_13      0.0219670000
_diffrn_orient_matrix_UB_21      -0.0373649000
_diffrn_orient_matrix_UB_22      -0.0096431000
_diffrn_orient_matrix_UB_23      0.0069759000
_diffrn_orient_matrix_UB_31      0.0149491000
_diffrn_orient_matrix_UB_32      -0.0356688000
_diffrn_orient_matrix_UB_33      0.0165273000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10201
_reflns_number_total             13377
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0965
_refine_ls_restrained_S_all      1.134
_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)+(0.1070P)²+15.8259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2620
_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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C91-C92 = O91-C92 = O91-C93 = C94-C93
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C94 \\sim O81 \\sim C81 \\sim C82 \\sim C83 \\sim O91 \\sim C91 \\sim C92 \\sim
C93: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01 within
1.7A
Uanis(C91) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
4. Others
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(O91)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C93)=Sof(H93A)=Sof(H93B)=1-FVAR(1)
 Sof(O81)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Fixed Sof: O82(0.5) H82C(0.5) H82D(0.5)
5.a Free rotating group:
 O82(H82C,H82D)
5.b :
 O81(C81,C82,C83), C92(C94,O91,C91,C93)
5.c Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C58(H58), C61(H61)
5.d Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C44(H44A,H44B), C46(H46A,H46B),
 C48(H48A,H48B), C82(H82A,H82B), C83(H83A,H83B), C92(H92A,H92B), C93(H93A,H93B)
5.e Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28),
 C31(H31), C32(H32), C33(H33), C34(H34), C54(H54), C55(H55), C56(H56), C65(H65),
  C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74)
5.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C), C81(H81A,H81B,H81C), C94(H94A,H94B,H94C), C94(H94D,H94E,
 H94F), C91(H91A,H91B,H91C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.15082(6) 0.42598(8) 0.57080(5) 0.0478(3) Uani 1 1 d . . . . .
Cl2 Cl 0.64783(6) 0.54213(8) 0.57787(4) 0.0410(3) Uani 1 1 d . . . . .
O1 O 0.14544(15) 0.9447(2) 0.78437(11) 0.0413(7) Uani 1 1 d . . . . .
N1 N 0.08074(15) 0.86552(19) 0.88513(11) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.02413(17) 0.9037(2) 0.75480(12) 0.0269(7) Uani 1 1 d . . . . .
C1 C 0.06898(18) 0.9318(2) 0.85235(14) 0.0215(7) Uani 1 1 d . . . . .
C2 C 0.0807(2) 0.9252(3) 0.79378(15) 0.0277(8) Uani 1 1 d . . . . .
C3 C 0.0644(2) 1.0223(2) 0.88010(16) 0.0283(8) Uani 1 1 d . . . . .
C4 C 0.05162(19) 0.9918(2) 0.93651(14) 0.0249(7) Uani 1 1 d . . . . .
H4A H 0.077622 1.033171 0.963257 0.030 Uiso 1 1 calc R U . . .
H4B H -0.003833 0.991449 0.941057 0.030 Uiso 1 1 calc R U . . .
C5 C 0.08452(18) 0.8979(2) 0.94422(13) 0.0216(7) Uani 1 1 d . . . . .
C6 C 0.1442(2) 1.0700(3) 0.87686(19) 0.0355(9) Uani 1 1 d . . . . .
H6A H 0.185757 1.027165 0.888263 0.043 Uiso 1 1 calc R U . . .
H6B H 0.149238 1.086580 0.839231 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1539(3) 1.1533(3) 0.9114(3) 0.077(2) Uani 1 1 d . . . . .
H7A H 0.115499 1.197995 0.898491 0.115 Uiso 1 1 calc R U . . .
H7B H 0.205374 1.178097 0.909458 0.115 Uiso 1 1 calc R U . . .
H7C H 0.147268 1.137792 0.948541 0.115 Uiso 1 1 calc R U . . .
C8 C -0.0018(2) 1.0843(3) 0.85752(17) 0.0336(9) Uani 1 1 d . . . . .
H8A H -0.050166 1.049762 0.856718 0.040 Uiso 1 1 calc R U . . .
H8B H -0.005506 1.134227 0.883083 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0024(3) 1.1245(3) 0.80252(19) 0.0436(11) Uani 1 1 d . . . . .
H9A H 0.002678 1.076291 0.776029 0.065 Uiso 1 1 calc R U . . .
H9B H 0.049455 1.159898 0.802398 0.065 Uiso 1 1 calc R U . . .
H9C H -0.042161 1.163180 0.793546 0.065 Uiso 1 1 calc R U . . .
C10 C 0.16755(19) 0.8967(3) 0.96866(14) 0.0266(8) Uani 1 1 d . . . . .
H10A H 0.185309 0.834532 0.972599 0.040 Uiso 1 1 calc R U . . .
H10B H 0.171208 0.925566 1.003838 0.040 Uiso 1 1 calc R U . . .
H10C H 0.199570 0.929129 0.945259 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0377(2) 0.8375(3) 0.97708(15) 0.0286(8) Uani 1 1 d . . . . .
H11A H -0.016434 0.840634 0.963123 0.043 Uiso 1 1 calc R U . . .
H11B H 0.043459 0.857177 1.014467 0.043 Uiso 1 1 calc R U . . .
H11C H 0.055839 0.775591 0.974888 0.043 Uiso 1 1 calc R U . . .
C12 C 0.10035(19) 0.7727(2) 0.87115(14) 0.0223(7) Uani 1 1 d . . . . .
C13 C 0.0436(2) 0.7057(3) 0.87020(16) 0.0301(8) Uani 1 1 d . . . . .
C14 C 0.0659(3) 0.6181(3) 0.8607(2) 0.0438(11) Uani 1 1 d . . . . .
H14 H 0.028994 0.571387 0.860112 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1406(3) 0.5975(3) 0.8520(2) 0.0509(13) Uani 1 1 d . . . . .
H15 H 0.154539 0.537208 0.845634 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1943(2) 0.6641(3) 0.8526(2) 0.0411(10) Uani 1 1 d . . . . .
H16 H 0.245122 0.649101 0.845957 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1770(2) 0.7527(2) 0.86269(15) 0.0279(8) Uani 1 1 d . . . . .
C18 C -0.0412(2) 0.7195(3) 0.87676(16) 0.0312(8) Uani 1 1 d . . . . .
H18 H -0.050235 0.784755 0.882710 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0679(3) 0.6670(3) 0.9240(2) 0.0482(11) Uani 1 1 d . . . . .
H19A H -0.068226 0.602797 0.915829 0.072 Uiso 1 1 calc R U . . .
H19B H -0.119736 0.686216 0.930257 0.072 Uiso 1 1 calc R U . . .
H19C H -0.032829 0.678494 0.956093 0.072 Uiso 1 1 calc R U . . .
C20 C -0.0905(2) 0.6903(3) 0.82596(19) 0.0438(11) Uani 1 1 d . . . . .
H20A H -0.072473 0.720619 0.794919 0.066 Uiso 1 1 calc R U . . .
H20B H -0.144077 0.706437 0.828904 0.066 Uiso 1 1 calc R U . . .
H20C H -0.086316 0.625332 0.821561 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2432(2) 0.8196(2) 0.86311(15) 0.0273(8) Uani 1 1 d . . . . .
H21 H 0.223198 0.880883 0.869944 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3076(2) 0.7972(3) 0.90724(17) 0.0357(9) Uani 1 1 d . . . . .
H22A H 0.285294 0.785547 0.940842 0.054 Uiso 1 1 calc R U . . .
H22B H 0.343115 0.847875 0.912039 0.054 Uiso 1 1 calc R U . . .
H22C H 0.335248 0.743881 0.896939 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2775(2) 0.8204(3) 0.80937(17) 0.0382(10) Uani 1 1 d . . . . .
H23A H 0.303572 0.763315 0.804466 0.057 Uiso 1 1 calc R U . . .
H23B H 0.314347 0.869634 0.808882 0.057 Uiso 1 1 calc R U . . .
H23C H 0.236428 0.828610 0.780374 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0374(2) 0.8967(2) 0.69961(15) 0.0291(8) Uani 1 1 d . . . . .
C25 C 0.1050(3) 0.9082(3) 0.67551(17) 0.0380(10) Uani 1 1 d . . . . .
H25 H 0.152141 0.921816 0.695887 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1003(3) 0.8989(3) 0.62055(19) 0.0502(12) Uani 1 1 d . . . . .
H26 H 0.145265 0.906424 0.602797 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0311(3) 0.8786(3) 0.59035(19) 0.0545(13) Uani 1 1 d . . . . .
H27 H 0.029922 0.871796 0.552687 0.065 Uiso 1 1 calc R U . . .
C28 C -0.0351(3) 0.8684(3) 0.61468(18) 0.0469(11) Uani 1 1 d . . . . .
H28 H -0.082169 0.855699 0.594035 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0323(2) 0.8768(2) 0.67000(16) 0.0320(9) Uani 1 1 d . . . . .
C30 C -0.0911(2) 0.8733(2) 0.70632(15) 0.0307(8) Uani 1 1 d . . . . .
C31 C -0.1702(2) 0.8594(3) 0.69859(18) 0.0392(10) Uani 1 1 d . . . . .
H31 H -0.194316 0.845360 0.664088 0.047 Uiso 1 1 calc R U . . .
C32 C -0.2128(2) 0.8664(3) 0.74177(19) 0.0410(10) Uani 1 1 d . . . . .
H32 H -0.266594 0.856816 0.736991 0.049 Uiso 1 1 calc R U . . .
C33 C -0.1775(2) 0.8872(3) 0.79207(18) 0.0364(9) Uani 1 1 d . . . . .
H33 H -0.207997 0.892462 0.821165 0.044 Uiso 1 1 calc R U . . .
C34 C -0.0991(2) 0.9007(3) 0.80109(16) 0.0312(8) Uani 1 1 d . . . . .
H34 H -0.075437 0.914938 0.835698 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0566(2) 0.8926(2) 0.75793(15) 0.0269(8) Uani 1 1 d . . . . .
O41 O 0.35939(15) 0.4944(2) 0.72495(12) 0.0435(8) Uani 1 1 d . . . . .
N41 N 0.41817(15) 0.59319(19) 0.62684(11) 0.0199(6) Uani 1 1 d . . . . .
N42 N 0.47801(18) 0.5475(2) 0.75354(13) 0.0314(7) Uani 1 1 d . . . . .
C41 C 0.43150(18) 0.5222(2) 0.65582(15) 0.0235(7) Uani 1 1 d . . . . .
C42 C 0.4219(2) 0.5211(3) 0.71494(16) 0.0307(8) Uani 1 1 d . . . . .
C43 C 0.4336(2) 0.4366(2) 0.62293(17) 0.0292(8) Uani 1 1 d . . . . .
C44 C 0.44310(19) 0.4767(2) 0.56778(15) 0.0269(8) Uani 1 1 d . . . . .
H44A H 0.498056 0.478970 0.561824 0.032 Uiso 1 1 calc R U . . .
H44B H 0.415951 0.439282 0.539391 0.032 Uiso 1 1 calc R U . . .
C45 C 0.40949(19) 0.5708(2) 0.56623(14) 0.0232(7) Uani 1 1 d . . . . .
C46 C 0.3555(2) 0.3867(3) 0.6256(2) 0.0424(11) Uani 1 1 d . . . . .
H46A H 0.353025 0.363677 0.662321 0.051 Uiso 1 1 calc R U . . .
H46B H 0.313117 0.430071 0.618012 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3440(4) 0.3088(4) 0.5863(4) 0.112(3) Uani 1 1 d . . . . .
H47A H 0.290978 0.287389 0.585103 0.168 Uiso 1 1 calc R U . . .
H47B H 0.379146 0.260039 0.597896 0.168 Uiso 1 1 calc R U . . .
H47C H 0.354311 0.329035 0.550585 0.168 Uiso 1 1 calc R U . . .
C48 C 0.5016(2) 0.3735(3) 0.63966(18) 0.0379(10) Uani 1 1 d . . . . .
H48A H 0.502798 0.326548 0.611896 0.046 Uiso 1 1 calc R U . . .
H48B H 0.549504 0.408552 0.639635 0.046 Uiso 1 1 calc R U . . .
C49 C 0.5022(3) 0.3276(3) 0.6932(2) 0.0510(12) Uani 1 1 d . . . . .
H49A H 0.454242 0.294329 0.694733 0.076 Uiso 1 1 calc R U . . .
H49B H 0.507111 0.372629 0.721743 0.076 Uiso 1 1 calc R U . . .
H49C H 0.545595 0.286012 0.698004 0.076 Uiso 1 1 calc R U . . .
C50 C 0.4538(2) 0.6348(3) 0.53407(15) 0.0299(8) Uani 1 1 d . . . . .
H50A H 0.435586 0.696141 0.538819 0.045 Uiso 1 1 calc R U . . .
H50B H 0.446015 0.618612 0.496135 0.045 Uiso 1 1 calc R U . . .
H50C H 0.508508 0.631229 0.546445 0.045 Uiso 1 1 calc R U . . .
C51 C 0.32529(19) 0.5752(3) 0.54486(14) 0.0266(8) Uani 1 1 d . . . . .
H51A H 0.295150 0.537793 0.567065 0.040 Uiso 1 1 calc R U . . .
H51B H 0.319083 0.553287 0.507923 0.040 Uiso 1 1 calc R U . . .
H51C H 0.307424 0.637352 0.545826 0.040 Uiso 1 1 calc R U . . .
C52 C 0.40055(19) 0.6833(2) 0.64632(13) 0.0222(7) Uani 1 1 d . . . . .
C53 C 0.32530(19) 0.7007(2) 0.65945(14) 0.0227(7) Uani 1 1 d . . . . .
C54 C 0.3092(2) 0.7876(3) 0.67477(16) 0.0318(8) Uani 1 1 d . . . . .
H54 H 0.259231 0.801220 0.683935 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3635(2) 0.8544(3) 0.67707(19) 0.0400(10) Uani 1 1 d . . . . .
H55 H 0.350867 0.913126 0.687898 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4364(2) 0.8360(3) 0.66358(18) 0.0370(9) Uani 1 1 d . . . . .
H56 H 0.473368 0.882691 0.665080 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4570(2) 0.7508(2) 0.64788(15) 0.0266(8) Uani 1 1 d . . . . .
C58 C 0.25889(19) 0.6352(2) 0.65756(15) 0.0254(8) Uani 1 1 d . . . . .
H58 H 0.277335 0.575201 0.646565 0.030 Uiso 1 1 calc R U . . .
C59 C 0.1932(2) 0.6654(3) 0.61637(16) 0.0325(9) Uani 1 1 d . . . . .
H59A H 0.163066 0.712021 0.632149 0.049 Uiso 1 1 calc R U . . .
H59B H 0.160088 0.614108 0.606049 0.049 Uiso 1 1 calc R U . . .
H59C H 0.214487 0.689401 0.584683 0.049 Uiso 1 1 calc R U . . .
C60 C 0.2275(2) 0.6256(3) 0.71232(16) 0.0334(9) Uani 1 1 d . . . . .
H60A H 0.269893 0.612839 0.739699 0.050 Uiso 1 1 calc R U . . .
H60B H 0.190392 0.576404 0.710967 0.050 Uiso 1 1 calc R U . . .
H60C H 0.202347 0.681543 0.721197 0.050 Uiso 1 1 calc R U . . .
C61 C 0.5397(2) 0.7390(3) 0.63546(17) 0.0359(9) Uani 1 1 d . . . . .
H61 H 0.548223 0.674819 0.626235 0.043 Uiso 1 1 calc R U . . .
C62 C 0.5599(3) 0.7984(3) 0.5888(2) 0.0521(12) Uani 1 1 d . . . . .
H62A H 0.521161 0.790525 0.558302 0.078 Uiso 1 1 calc R U . . .
H62B H 0.610303 0.781156 0.578390 0.078 Uiso 1 1 calc R U . . .
H62C H 0.561146 0.861320 0.600008 0.078 Uiso 1 1 calc R U . . .
C63 C 0.5955(2) 0.7645(3) 0.6843(2) 0.0451(11) Uani 1 1 d . . . . .
H63A H 0.592767 0.829200 0.690476 0.068 Uiso 1 1 calc R U . . .
H63B H 0.647837 0.748179 0.677557 0.068 Uiso 1 1 calc R U . . .
H63C H 0.581374 0.732345 0.715864 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4653(3) 0.5561(3) 0.80871(16) 0.0364(9) Uani 1 1 d . . . . .
C65 C 0.3973(3) 0.5439(3) 0.83356(18) 0.0449(11) Uani 1 1 d . . . . .
H65 H 0.350207 0.529051 0.813454 0.054 Uiso 1 1 calc R U . . .
C66 C 0.4021(4) 0.5544(3) 0.8881(2) 0.0583(15) Uani 1 1 d . . . . .
H66 H 0.357406 0.545874 0.906066 0.070 Uiso 1 1 calc R U . . .
C67 C 0.4711(4) 0.5774(4) 0.9179(2) 0.0654(17) Uani 1 1 d . . . . .
H67 H 0.472455 0.584503 0.955590 0.079 Uiso 1 1 calc R U . . .
C68 C 0.5377(4) 0.5900(3) 0.89291(19) 0.0577(14) Uani 1 1 d . . . . .
H68 H 0.584489 0.605481 0.913151 0.069 Uiso 1 1 calc R U . . .
C69 C 0.5345(3) 0.5795(3) 0.83763(16) 0.0395(10) Uani 1 1 d . . . . .
C70 C 0.5925(3) 0.5828(3) 0.80084(16) 0.0353(9) Uani 1 1 d . . . . .
C71 C 0.6715(3) 0.5982(3) 0.80807(18) 0.0439(11) Uani 1 1 d . . . . .
H71 H 0.695563 0.614960 0.842152 0.053 Uiso 1 1 calc R U . . .
C72 C 0.7139(3) 0.5888(3) 0.76550(19) 0.0437(11) Uani 1 1 d . . . . .
H72 H 0.767582 0.599080 0.770279 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6796(2) 0.5646(3) 0.71544(18) 0.0402(10) Uani 1 1 d . . . . .
H73 H 0.710322 0.557108 0.686671 0.048 Uiso 1 1 calc R U . . .
C74 C 0.6007(2) 0.5511(3) 0.70678(16) 0.0344(9) Uani 1 1 d . . . . .
H74 H 0.576987 0.535537 0.672381 0.041 Uiso 1 1 calc R U . . .
C75 C 0.5580(2) 0.5610(3) 0.74971(15) 0.0306(8) Uani 1 1 d . . . . .
O82 O 0.2758(8) 0.3282(12) 0.4976(5) 0.126(4) Uani 0.5 1 d G . P . .
H82C H 0.229252 0.337864 0.502566 0.189 Uiso 0.5 1 d G U P . .
H82D H 0.281839 0.335585 0.464721 0.189 Uiso 0.5 1 d G U P . .
O81 O 0.2959(5) 1.0065(5) 0.5035(4) 0.116(2) Uani 0.652(7) 1 d G U P A 1
C81 C 0.3349(6) 0.8709(6) 0.5294(3) 0.072(2) Uani 0.652(7) 1 d G U P A 1
H81A H 0.347318 0.880604 0.492683 0.108 Uiso 0.652(7) 1 calc R U P A 1
H81B H 0.301441 0.818457 0.530509 0.108 Uiso 0.652(7) 1 calc R U P A 1
H81C H 0.382182 0.860833 0.552804 0.108 Uiso 0.652(7) 1 calc R U P A 1
C82 C 0.2984(7) 0.9440(5) 0.5463(3) 0.102(3) Uani 0.652(7) 1 d G U P A 1
H82A H 0.326903 0.969271 0.578897 0.122 Uiso 0.652(7) 1 calc R U P A 1
H82B H 0.245979 0.928327 0.554525 0.122 Uiso 0.652(7) 1 calc R U P A 1
C83 C 0.2468(7) 1.0658(8) 0.5065(4) 0.117(3) Uani 0.652(7) 1 d G U P A 1
H83A H 0.253733 1.090526 0.543163 0.141 Uiso 0.652(7) 1 calc R U P A 1
H83B H 0.195933 1.036283 0.502295 0.141 Uiso 0.652(7) 1 calc R U P A 1
C92 C 0.2599(7) 0.8966(7) 0.5182(6) 0.091(3) Uani 0.348(7) 1 d DG U P A 2
H92A H 0.296244 0.854962 0.503255 0.109 Uiso 0.348(7) 1 calc R U P A 2
H92B H 0.265239 0.889034 0.557511 0.109 Uiso 0.348(7) 1 calc R U P A 2
C94 C 0.2434(3) 1.1469(3) 0.4667(2) 0.0561(13) Uani 1 1 d DG U . . .
H94A H 0.252883 1.125605 0.431043 0.084 Uiso 0.652(7) 1 calc R U P A 1
H94B H 0.282600 1.190960 0.479170 0.084 Uiso 0.652(7) 1 calc R U P A 1
H94C H 0.192641 1.174847 0.465001 0.084 Uiso 0.652(7) 1 calc R U P A 1
H94D H 0.298684 1.155509 0.475186 0.084 Uiso 0.348(7) 1 calc R U P A 2
H94E H 0.215867 1.198136 0.479945 0.084 Uiso 0.348(7) 1 calc R U P A 2
H94F H 0.231627 1.142052 0.427860 0.084 Uiso 0.348(7) 1 calc R U P A 2
O91 O 0.2818(5) 0.9955(5) 0.5044(6) 0.109(3) Uani 0.348(7) 1 d DG U P A 2
C91 C 0.1769(7) 0.8712(7) 0.4959(4) 0.038(3) Uani 0.348(7) 1 d DG U P A 2
H91A H 0.177781 0.842133 0.460980 0.057 Uiso 0.348(7) 1 calc R U P A 2
H91B H 0.145352 0.925434 0.491944 0.057 Uiso 0.348(7) 1 calc R U P A 2
H91C H 0.155134 0.829870 0.520706 0.057 Uiso 0.348(7) 1 calc R U P A 2
C93 C 0.2138(4) 1.0448(3) 0.4984(2) 0.124(4) Uani 0.348(7) 1 d DG U P A 2
H93A H 0.194805 1.057562 0.533454 0.148 Uiso 0.348(7) 1 calc R U P A 2
H93B H 0.173432 1.012974 0.475377 0.148 Uiso 0.348(7) 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
O1 C2 1.217(4) . ?
N1 C1 1.291(4) . ?
N1 C5 1.557(4) . ?
N1 C12 1.478(4) . ?
N2 C2 1.362(5) . ?
N2 C24 1.433(5) . ?
N2 C35 1.435(5) . ?
C1 C2 1.510(5) . ?
C1 C3 1.525(5) . ?
C3 C4 1.526(5) . ?
C3 C6 1.578(5) . ?
C3 C8 1.548(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(5) . ?
C5 C10 1.523(4) . ?
C5 C11 1.517(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.517(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.408(5) . ?
C12 C17 1.412(5) . ?
C13 C14 1.393(6) . ?
C13 C18 1.527(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 C21 1.530(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.533(6) . ?
C18 C20 1.532(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.539(5) . ?
C21 C23 1.531(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.394(6) . ?
C24 C29 1.399(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(6) . ?
C29 C30 1.444(6) . ?
C30 C31 1.396(6) . ?
C30 C35 1.406(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(5) . ?
O41 C42 1.215(5) . ?
N41 C41 1.294(5) . ?
N41 C45 1.552(4) . ?
N41 C52 1.474(4) . ?
N42 C42 1.370(5) . ?
N42 C64 1.431(5) . ?
N42 C75 1.429(5) . ?
C41 C42 1.512(5) . ?
C41 C43 1.523(5) . ?
C43 C44 1.533(6) . ?
C43 C46 1.565(5) . ?
C43 C48 1.545(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.523(5) . ?
C45 C50 1.514(5) . ?
C45 C51 1.521(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.526(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.509(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.415(5) . ?
C52 C57 1.410(5) . ?
C53 C54 1.388(5) . ?
C53 C58 1.518(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 C61 1.523(5) . ?
C58 H58 1.0000 . ?
C58 C59 1.539(5) . ?
C58 C60 1.538(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.538(6) . ?
C61 C63 1.539(6) . ?
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 C65 1.411(6) . ?
C64 C69 1.396(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.403(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(6) . ?
C69 C70 1.441(6) . ?
C70 C71 1.399(6) . ?
C70 C75 1.403(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.368(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.380(5) . ?
O82 H82C 0.8502 . ?
O82 H82D 0.8504 . ?
O81 C82 1.422(6) . ?
O81 C83 1.242(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.353(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C94 1.567(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 O91 1.572(4) . ?
C92 C91 1.554(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94D 0.9800 . ?
C94 H94E 0.9800 . ?
C94 H94F 0.9800 . ?
C94 C93 1.819(5) . ?
O91 C93 1.396(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 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 C5 111.1(3) . . ?
C1 N1 C12 126.4(3) . . ?
C12 N1 C5 121.9(3) . . ?
C2 N2 C24 122.5(3) . . ?
C2 N2 C35 129.8(3) . . ?
C24 N2 C35 107.5(3) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C3 113.5(3) . . ?
C2 C1 C3 121.5(3) . . ?
O1 C2 N2 122.9(3) . . ?
O1 C2 C1 113.1(3) . . ?
N2 C2 C1 123.8(3) . . ?
C1 C3 C4 100.4(3) . . ?
C1 C3 C6 106.8(3) . . ?
C1 C3 C8 115.6(3) . . ?
C4 C3 C6 113.2(3) . . ?
C4 C3 C8 110.2(3) . . ?
C8 C3 C6 110.4(3) . . ?
C3 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 H4A 110.2 . . ?
C5 C4 H4B 110.2 . . ?
C4 C5 N1 100.6(3) . . ?
C4 C5 C10 113.4(3) . . ?
C10 C5 N1 109.3(3) . . ?
C11 C5 N1 111.1(3) . . ?
C11 C5 C4 113.5(3) . . ?
C11 C5 C10 108.7(3) . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C3 113.0(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
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 . . ?
C3 C8 H8A 107.8 . . ?
C3 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 C3 117.9(3) . . ?
C9 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
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 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.3(3) . . ?
C13 C12 C17 121.9(3) . . ?
C17 C12 N1 118.7(3) . . ?
C12 C13 C18 126.6(3) . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C18 115.9(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C21 126.4(3) . . ?
C16 C17 C12 117.2(3) . . ?
C16 C17 C21 116.4(3) . . ?
C13 C18 H18 108.5 . . ?
C13 C18 C19 112.9(4) . . ?
C13 C18 C20 110.3(3) . . ?
C19 C18 H18 108.5 . . ?
C20 C18 H18 108.5 . . ?
C20 C18 C19 108.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.6 . . ?
C17 C21 C22 111.4(3) . . ?
C17 C21 C23 111.2(3) . . ?
C22 C21 H21 108.6 . . ?
C23 C21 H21 108.6 . . ?
C23 C21 C22 108.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 129.7(4) . . ?
C25 C24 C29 122.1(4) . . ?
C29 C24 N2 108.3(3) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 H25 121.6 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C30 108.2(3) . . ?
C28 C29 C24 119.6(4) . . ?
C28 C29 C30 132.2(4) . . ?
C31 C30 C29 132.7(4) . . ?
C31 C30 C35 119.3(4) . . ?
C35 C30 C29 107.9(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 121.2 . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 H34 121.2 . . ?
C30 C35 N2 108.0(3) . . ?
C34 C35 N2 130.1(3) . . ?
C34 C35 C30 121.8(3) . . ?
C41 N41 C45 111.8(3) . . ?
C41 N41 C52 126.3(3) . . ?
C52 N41 C45 121.3(3) . . ?
C42 N42 C64 122.8(3) . . ?
C42 N42 C75 129.4(3) . . ?
C75 N42 C64 107.5(3) . . ?
N41 C41 C42 122.0(3) . . ?
N41 C41 C43 113.2(3) . . ?
C42 C41 C43 122.3(3) . . ?
O41 C42 N42 123.2(4) . . ?
O41 C42 C41 113.4(3) . . ?
N42 C42 C41 123.4(3) . . ?
C41 C43 C44 100.0(3) . . ?
C41 C43 C46 107.9(3) . . ?
C41 C43 C48 115.0(3) . . ?
C44 C43 C46 113.4(3) . . ?
C44 C43 C48 109.5(3) . . ?
C48 C43 C46 110.6(3) . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 C43 107.9(3) . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C44 C45 N41 100.0(3) . . ?
C50 C45 N41 112.5(3) . . ?
C50 C45 C44 112.2(3) . . ?
C50 C45 C51 108.4(3) . . ?
C51 C45 N41 109.6(3) . . ?
C51 C45 C44 114.1(3) . . ?
C43 C46 H46A 108.9 . . ?
C43 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 C43 113.3(4) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 108.0 . . ?
C43 C48 H48B 108.0 . . ?
H48A C48 H48B 107.2 . . ?
C49 C48 C43 117.2(3) . . ?
C49 C48 H48A 108.0 . . ?
C49 C48 H48B 108.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N41 118.4(3) . . ?
C57 C52 N41 119.4(3) . . ?
C57 C52 C53 122.0(3) . . ?
C52 C53 C58 127.1(3) . . ?
C54 C53 C52 117.1(3) . . ?
C54 C53 C58 115.7(3) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.0(4) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.7(4) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C61 126.3(3) . . ?
C56 C57 C52 117.4(3) . . ?
C56 C57 C61 116.3(3) . . ?
C53 C58 H58 108.5 . . ?
C53 C58 C59 110.7(3) . . ?
C53 C58 C60 111.9(3) . . ?
C59 C58 H58 108.5 . . ?
C60 C58 H58 108.5 . . ?
C60 C58 C59 108.6(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61 108.9 . . ?
C57 C61 C62 112.6(4) . . ?
C57 C61 C63 110.5(3) . . ?
C62 C61 H61 108.9 . . ?
C62 C61 C63 106.8(4) . . ?
C63 C61 H61 108.9 . . ?
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 . . ?
C65 C64 N42 129.5(4) . . ?
C69 C64 N42 108.4(4) . . ?
C69 C64 C65 122.1(4) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 C64 117.1(5) . . ?
C66 C65 H65 121.5 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.8(5) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.8(6) . . ?
C69 C68 H68 120.6 . . ?
C64 C69 C70 107.9(4) . . ?
C68 C69 C64 119.7(5) . . ?
C68 C69 C70 132.4(5) . . ?
C71 C70 C69 132.5(4) . . ?
C71 C70 C75 119.3(4) . . ?
C75 C70 C69 108.2(4) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.2(4) . . ?
C72 C71 H71 120.4 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(4) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 120.9(4) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 121.0 . . ?
C75 C74 C73 117.9(4) . . ?
C75 C74 H74 121.0 . . ?
C70 C75 N42 108.0(3) . . ?
C74 C75 N42 130.4(4) . . ?
C74 C75 C70 121.5(4) . . ?
H82C O82 H82D 109.5 . . ?
C83 O81 C82 113.0 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O81 C82 H82A 110.6 . . ?
O81 C82 H82B 110.6 . . ?
C81 C82 O81 105.7 . . ?
C81 C82 H82A 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
O81 C83 H83A 107.4 . . ?
O81 C83 H83B 107.4 . . ?
O81 C83 C94 119.6(7) . . ?
H83A C83 H83B 106.9 . . ?
C94 C83 H83A 107.4 . . ?
C94 C83 H83B 107.4 . . ?
H92A C92 H92B 107.8 . . ?
O91 C92 H92A 109.0 . . ?
O91 C92 H92B 109.0 . . ?
C91 C92 H92A 109.0 . . ?
C91 C92 H92B 109.0 . . ?
C91 C92 O91 113.0 . . ?
C83 C94 H94A 109.5 . . ?
C83 C94 H94B 109.5 . . ?
C83 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94 H94E 109.5 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
C93 C94 H94D 109.5 . . ?
C93 C94 H94E 109.5 . . ?
C93 C94 H94F 109.5 . . ?
C93 O91 C92 107.1 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C94 C93 H93A 111.3 . . ?
C94 C93 H93B 111.3 . . ?
O91 C93 C94 102.2 . . ?
O91 C93 H93A 111.3 . . ?
O91 C93 H93B 111.3 . . ?
H93A C93 H93B 109.2 . . ?

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 O1 -90.1(4) . . . . ?
N1 C1 C2 N2 92.9(4) . . . . ?
N1 C1 C3 C4 -16.7(4) . . . . ?
N1 C1 C3 C6 101.6(3) . . . . ?
N1 C1 C3 C8 -135.1(3) . . . . ?
N1 C12 C13 C14 -175.4(4) . . . . ?
N1 C12 C13 C18 6.8(6) . . . . ?
N1 C12 C17 C16 176.4(4) . . . . ?
N1 C12 C17 C21 -4.0(6) . . . . ?
N2 C24 C25 C26 -178.7(4) . . . . ?
N2 C24 C29 C28 178.6(3) . . . . ?
N2 C24 C29 C30 1.5(4) . . . . ?
C1 N1 C5 C4 14.2(3) . . . . ?
C1 N1 C5 C10 -105.4(3) . . . . ?
C1 N1 C5 C11 134.7(3) . . . . ?
C1 N1 C12 C13 -104.5(4) . . . . ?
C1 N1 C12 C17 79.8(4) . . . . ?
C1 C3 C4 C5 25.1(3) . . . . ?
C1 C3 C6 C7 -169.6(4) . . . . ?
C1 C3 C8 C9 -69.5(5) . . . . ?
C2 N2 C24 C25 0.7(6) . . . . ?
C2 N2 C24 C29 -178.0(3) . . . . ?
C2 N2 C35 C30 178.1(4) . . . . ?
C2 N2 C35 C34 0.0(6) . . . . ?
C2 C1 C3 C4 179.3(3) . . . . ?
C2 C1 C3 C6 -62.4(4) . . . . ?
C2 C1 C3 C8 60.9(4) . . . . ?
C3 C1 C2 O1 72.4(4) . . . . ?
C3 C1 C2 N2 -104.6(4) . . . . ?
C3 C4 C5 N1 -24.3(3) . . . . ?
C3 C4 C5 C10 92.3(3) . . . . ?
C3 C4 C5 C11 -143.1(3) . . . . ?
C4 C3 C6 C7 -60.1(5) . . . . ?
C4 C3 C8 C9 177.6(4) . . . . ?
C5 N1 C1 C2 165.4(3) . . . . ?
C5 N1 C1 C3 1.6(4) . . . . ?
C5 N1 C12 C13 85.5(4) . . . . ?
C5 N1 C12 C17 -90.3(4) . . . . ?
C6 C3 C4 C5 -88.4(3) . . . . ?
C6 C3 C8 C9 51.8(5) . . . . ?
C8 C3 C4 C5 147.5(3) . . . . ?
C8 C3 C6 C7 64.0(5) . . . . ?
C12 N1 C1 C2 -5.6(5) . . . . ?
C12 N1 C1 C3 -169.3(3) . . . . ?
C12 N1 C5 C4 -174.3(3) . . . . ?
C12 N1 C5 C10 66.1(4) . . . . ?
C12 N1 C5 C11 -53.9(4) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C12 C13 C18 C19 -121.5(4) . . . . ?
C12 C13 C18 C20 117.5(4) . . . . ?
C12 C17 C21 C22 118.9(4) . . . . ?
C12 C17 C21 C23 -120.3(4) . . . . ?
C13 C12 C17 C16 0.8(6) . . . . ?
C13 C12 C17 C21 -179.6(4) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C13 C18 C19 60.7(5) . . . . ?
C14 C13 C18 C20 -60.3(5) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C15 C16 C17 C12 -1.5(7) . . . . ?
C15 C16 C17 C21 178.9(4) . . . . ?
C16 C17 C21 C22 -61.6(5) . . . . ?
C16 C17 C21 C23 59.3(5) . . . . ?
C17 C12 C13 C14 0.2(6) . . . . ?
C17 C12 C13 C18 -177.6(4) . . . . ?
C18 C13 C14 C15 177.5(5) . . . . ?
C24 N2 C2 O1 4.1(6) . . . . ?
C24 N2 C2 C1 -179.1(3) . . . . ?
C24 N2 C35 C30 3.9(4) . . . . ?
C24 N2 C35 C34 -174.2(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C24 C29 C30 C31 177.5(4) . . . . ?
C24 C29 C30 C35 0.9(4) . . . . ?
C25 C24 C29 C28 -0.2(6) . . . . ?
C25 C24 C29 C30 -177.4(3) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 C24 0.9(6) . . . . ?
C27 C28 C29 C30 177.3(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C28 C29 C30 C35 -175.8(4) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C29 C30 C31 C32 -175.3(4) . . . . ?
C29 C30 C35 N2 -3.0(4) . . . . ?
C29 C30 C35 C34 175.3(3) . . . . ?
C30 C31 C32 C33 0.3(6) . . . . ?
C31 C30 C35 N2 179.9(3) . . . . ?
C31 C30 C35 C34 -1.8(6) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 N2 179.1(4) . . . . ?
C33 C34 C35 C30 1.3(6) . . . . ?
C35 N2 C2 O1 -169.4(4) . . . . ?
C35 N2 C2 C1 7.4(6) . . . . ?
C35 N2 C24 C25 175.5(4) . . . . ?
C35 N2 C24 C29 -3.3(4) . . . . ?
C35 C30 C31 C32 1.0(6) . . . . ?
N41 C41 C42 O41 94.2(4) . . . . ?
N41 C41 C42 N42 -85.8(4) . . . . ?
N41 C41 C43 C44 16.7(4) . . . . ?
N41 C41 C43 C46 -102.0(4) . . . . ?
N41 C41 C43 C48 133.9(3) . . . . ?
N41 C52 C53 C54 -176.4(3) . . . . ?
N41 C52 C53 C58 2.2(5) . . . . ?
N41 C52 C57 C56 176.3(3) . . . . ?
N41 C52 C57 C61 -5.5(6) . . . . ?
N42 C64 C65 C66 178.3(4) . . . . ?
N42 C64 C69 C68 -178.6(4) . . . . ?
N42 C64 C69 C70 -2.0(4) . . . . ?
C41 N41 C45 C44 -15.3(3) . . . . ?
C41 N41 C45 C50 -134.5(3) . . . . ?
C41 N41 C45 C51 104.9(3) . . . . ?
C41 N41 C52 C53 -78.5(4) . . . . ?
C41 N41 C52 C57 105.8(4) . . . . ?
C41 C43 C44 C45 -25.9(3) . . . . ?
C41 C43 C46 C47 169.5(5) . . . . ?
C41 C43 C48 C49 68.3(5) . . . . ?
C42 N42 C64 C65 -2.6(6) . . . . ?
C42 N42 C64 C69 177.0(3) . . . . ?
C42 N42 C75 C70 -176.5(4) . . . . ?
C42 N42 C75 C74 -0.2(7) . . . . ?
C42 C41 C43 C44 179.4(3) . . . . ?
C42 C41 C43 C46 60.6(4) . . . . ?
C42 C41 C43 C48 -63.4(4) . . . . ?
C43 C41 C42 O41 -66.9(4) . . . . ?
C43 C41 C42 N42 113.1(4) . . . . ?
C43 C44 C45 N41 25.3(3) . . . . ?
C43 C44 C45 C50 144.7(3) . . . . ?
C43 C44 C45 C51 -91.5(4) . . . . ?
C44 C43 C46 C47 59.6(6) . . . . ?
C44 C43 C48 C49 179.9(4) . . . . ?
C45 N41 C41 C42 -163.7(3) . . . . ?
C45 N41 C41 C43 -1.0(4) . . . . ?
C45 N41 C52 C53 91.4(4) . . . . ?
C45 N41 C52 C57 -84.4(4) . . . . ?
C46 C43 C44 C45 88.7(4) . . . . ?
C46 C43 C48 C49 -54.3(5) . . . . ?
C48 C43 C44 C45 -147.2(3) . . . . ?
C48 C43 C46 C47 -63.9(6) . . . . ?
C52 N41 C41 C42 6.9(5) . . . . ?
C52 N41 C41 C43 169.6(3) . . . . ?
C52 N41 C45 C44 173.5(3) . . . . ?
C52 N41 C45 C50 54.3(4) . . . . ?
C52 N41 C45 C51 -66.3(4) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C52 C53 C58 C59 -116.9(4) . . . . ?
C52 C53 C58 C60 121.8(4) . . . . ?
C52 C57 C61 C62 120.4(4) . . . . ?
C52 C57 C61 C63 -120.2(4) . . . . ?
C53 C52 C57 C56 0.8(5) . . . . ?
C53 C52 C57 C61 178.9(4) . . . . ?
C53 C54 C55 C56 0.4(7) . . . . ?
C54 C53 C58 C59 61.7(4) . . . . ?
C54 C53 C58 C60 -59.6(4) . . . . ?
C54 C55 C56 C57 -0.4(7) . . . . ?
C55 C56 C57 C52 -0.2(6) . . . . ?
C55 C56 C57 C61 -178.5(4) . . . . ?
C56 C57 C61 C62 -61.4(5) . . . . ?
C56 C57 C61 C63 57.9(5) . . . . ?
C57 C52 C53 C54 -0.8(5) . . . . ?
C57 C52 C53 C58 177.8(3) . . . . ?
C58 C53 C54 C55 -178.5(4) . . . . ?
C64 N42 C42 O41 -7.5(6) . . . . ?
C64 N42 C42 C41 172.5(3) . . . . ?
C64 N42 C75 C70 -3.5(4) . . . . ?
C64 N42 C75 C74 172.7(4) . . . . ?
C64 C65 C66 C67 0.8(7) . . . . ?
C64 C69 C70 C71 -176.4(4) . . . . ?
C64 C69 C70 C75 -0.2(4) . . . . ?
C65 C64 C69 C68 1.1(6) . . . . ?
C65 C64 C69 C70 177.6(4) . . . . ?
C65 C66 C67 C68 -0.3(8) . . . . ?
C66 C67 C68 C69 0.1(8) . . . . ?
C67 C68 C69 C64 -0.5(7) . . . . ?
C67 C68 C69 C70 -176.1(5) . . . . ?
C68 C69 C70 C71 -0.5(8) . . . . ?
C68 C69 C70 C75 175.8(4) . . . . ?
C69 C64 C65 C66 -1.2(6) . . . . ?
C69 C70 C71 C72 173.8(4) . . . . ?
C69 C70 C75 N42 2.3(4) . . . . ?
C69 C70 C75 C74 -174.4(4) . . . . ?
C70 C71 C72 C73 0.2(7) . . . . ?
C71 C70 C75 N42 179.1(4) . . . . ?
C71 C70 C75 C74 2.5(6) . . . . ?
C71 C72 C73 C74 1.5(7) . . . . ?
C72 C73 C74 C75 -1.1(7) . . . . ?
C73 C74 C75 N42 -176.7(4) . . . . ?
C73 C74 C75 C70 -0.8(6) . . . . ?
C75 N42 C42 O41 164.5(4) . . . . ?
C75 N42 C42 C41 -15.5(6) . . . . ?
C75 N42 C64 C65 -176.2(4) . . . . ?
C75 N42 C64 C69 3.4(4) . . . . ?
C75 C70 C71 C72 -2.1(6) . . . . ?
C82 O81 C83 C94 172.1(10) . . . . ?
C83 O81 C82 C81 161.2 . . . . ?
C92 O91 C93 C94 -166.2 . . . . ?
C91 C92 O91 C93 27.0 . . . . ?

_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 1.097
_oxdiff_exptl_absorpt_empirical_full_min 0.917
