# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_hnj12_a
_database_code_depnum_ccdc_archive 'CCDC 2248755'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-03-14
_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         'C50 H53 N5 O4, C3 H5 O3, C8 H20 N'
_chemical_formula_sum            'C61 H78 N6 O7'
_chemical_formula_weight         1007.29
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.9700(7)
_cell_length_b                   22.2512(5)
_cell_length_c                   21.3925(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.4190(10)
_cell_angle_gamma                90
_cell_volume                     13123.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1485 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9651.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            176648
_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         28.322
_diffrn_reflns_theta_min         1.176
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11960
_reflns_number_total             16327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         16327
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.040
_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)+(0.0701P)²+9.0212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C53 = C52A-C53A
 1.54 with sigma of 0.01
 O7-C52 = O7A-C52A
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(C52) = Uanis(C53)
Uanis(O7A) = Uanis(C52A) = Uanis(C53A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(O7A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=1-FVAR(1)
 Sof(O7)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 FVAR(1)
 Sof(O1A)=1-FVAR(2)
 Sof(O1)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C20(H20A,H20B), C54(H54A,
 H54B), C19(H19A,H19B), C56(H56A,H56B), C60(H60A,H60B), C18(H18A,H18B),
 C58(H58A,H58B), C52(H52A,H52B), C52A(H52C,H52D)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N1(H1), N5(H5), N2(H2), C32(H32), C31(H31), C25(H25),
 C37(H37), C10(H10), C38(H38), C44(H44), C24(H24), C6(H6), C45(H45), C16(H16),
 C12(H12), C9(H9), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C42(H42A,H42B,
 H42C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C41(H41A,H41B,H41C), C55(H55A,
 H55B,H55C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.24134(4) 0.72753(5) 0.38383(5) 0.0334(2) Uani 1 1 d . . . . .
O5 O 0.23562(4) 0.68641(4) 0.19875(6) 0.0348(2) Uani 1 1 d . . . . .
O6 O 0.23320(4) 0.77171(5) 0.25244(6) 0.0404(3) Uani 1 1 d . . . . .
O3 O 0.28510(4) 0.69187(5) 0.49793(6) 0.0376(2) Uani 1 1 d . . . . .
O2 O 0.33218(4) 0.80050(5) 0.27086(6) 0.0411(3) Uani 1 1 d . . . . .
N3 N 0.16104(4) 0.59362(5) 0.13102(6) 0.0301(2) Uani 1 1 d . . . . .
H3 H 0.180750 0.623551 0.147068 0.036 Uiso 1 1 calc R U . . .
N4 N 0.26279(4) 0.57513(5) 0.28917(6) 0.0307(3) Uani 1 1 d . . . . .
H4 H 0.257949 0.607966 0.265246 0.037 Uiso 1 1 calc R U . . .
N1 N 0.31892(4) 0.76555(5) 0.38121(6) 0.0295(2) Uani 1 1 d . . . . .
H1 H 0.292937 0.763405 0.339414 0.035 Uiso 1 1 calc R U . . .
N5 N 0.32443(5) 0.62450(6) 0.21745(7) 0.0350(3) Uani 1 1 d . . . . .
H5 H 0.301212 0.643700 0.217831 0.042 Uiso 1 1 calc R U . . .
N2 N 0.22217(5) 0.64366(6) 0.05825(6) 0.0343(3) Uani 1 1 d . . . . .
H2 H 0.222638 0.659685 0.095180 0.041 Uiso 1 1 calc R U . . .
N6 N 0.24054(5) 0.93054(5) 0.38654(7) 0.0382(3) Uani 1 1 d . . . . .
C2 C 0.37070(5) 0.75738(6) 0.50070(7) 0.0297(3) Uani 1 1 d . . . . .
C51 C 0.22300(5) 0.73987(6) 0.20067(7) 0.0311(3) Uani 1 1 d . . . . .
C1 C 0.32370(5) 0.74545(6) 0.44475(7) 0.0287(3) Uani 1 1 d . . . . .
C50 C 0.28246(5) 0.71832(6) 0.44651(7) 0.0288(3) Uani 1 1 d . . . . .
C4 C 0.36174(5) 0.78950(7) 0.39447(8) 0.0319(3) Uani 1 1 d . . . . .
C43 C 0.35444(5) 0.58372(7) 0.26958(8) 0.0351(3) Uani 1 1 d . . . . .
C36 C 0.22736(5) 0.54349(6) 0.29377(7) 0.0309(3) Uani 1 1 d . . . . .
C33 C 0.15140(5) 0.55595(6) 0.17340(8) 0.0296(3) Uani 1 1 d . . . . .
C47 C 0.17164(5) 0.62983(6) 0.27432(7) 0.0290(3) Uani 1 1 d . . . . .
H47A H 0.191410 0.654291 0.261729 0.035 Uiso 1 1 calc R U . . .
H47B H 0.138339 0.643383 0.245129 0.035 Uiso 1 1 calc R U . . .
C5 C 0.39258(5) 0.74378(7) 0.57883(8) 0.0331(3) Uani 1 1 d . . . . .
C30 C 0.13456(5) 0.57647(6) 0.05920(8) 0.0315(3) Uani 1 1 d . . . . .
C3 C 0.39483(5) 0.78644(6) 0.46887(8) 0.0320(3) Uani 1 1 d . . . . .
C48 C 0.18826(5) 0.63975(7) 0.35407(8) 0.0319(3) Uani 1 1 d . . . . .
H48A H 0.163931 0.623405 0.363663 0.038 Uiso 1 1 calc R U . . .
H48B H 0.218045 0.617456 0.383316 0.038 Uiso 1 1 calc R U . . .
C34 C 0.17477(5) 0.56333(6) 0.25512(8) 0.0307(3) Uani 1 1 d . . . . .
C11 C 0.44500(5) 0.80983(7) 0.50812(8) 0.0357(3) Uani 1 1 d . . . . .
C49 C 0.19694(5) 0.70472(7) 0.37763(8) 0.0334(3) Uani 1 1 d . . . . .
H49A H 0.169806 0.728772 0.342697 0.040 Uiso 1 1 calc R U . . .
H49B H 0.198720 0.708457 0.424096 0.040 Uiso 1 1 calc R U . . .
C39 C 0.30700(6) 0.54683(7) 0.32820(8) 0.0338(3) Uani 1 1 d . . . . .
C23 C 0.26074(6) 0.64349(7) 0.04645(8) 0.0344(3) Uani 1 1 d . . . . .
C26 C 0.18280(6) 0.61467(6) 0.00283(8) 0.0341(3) Uani 1 1 d . . . . .
C32 C 0.11872(6) 0.51432(7) 0.12795(8) 0.0358(3) Uani 1 1 d . . . . .
H32 H 0.105734 0.482975 0.141515 0.043 Uiso 1 1 calc R U . . .
C40 C 0.35386(5) 0.57357(7) 0.33912(8) 0.0369(3) Uani 1 1 d . . . . .
C31 C 0.10810(6) 0.52726(7) 0.05671(8) 0.0362(3) Uani 1 1 d . . . . .
H31 H 0.086772 0.505949 0.015208 0.043 Uiso 1 1 calc R U . . .
C46 C 0.33679(6) 0.63020(7) 0.16475(9) 0.0361(3) Uani 1 1 d . . . . .
C27 C 0.13387(6) 0.61162(7) -0.00222(8) 0.0355(3) Uani 1 1 d . . . . .
C21 C 0.30931(6) 0.67120(7) 0.09971(8) 0.0360(3) Uani 1 1 d . . . . .
C17 C 0.37039(6) 0.80953(8) 0.33652(9) 0.0408(4) Uani 1 1 d . . . . .
C25 C 0.19697(6) 0.59587(7) -0.04458(8) 0.0392(4) Uani 1 1 d . . . . .
H25 H 0.177854 0.574898 -0.087458 0.047 Uiso 1 1 calc R U . . .
C37 C 0.24965(6) 0.49464(7) 0.33669(9) 0.0403(4) Uani 1 1 d . . . . .
H37 H 0.234763 0.465344 0.349770 0.048 Uiso 1 1 calc R U . . .
C20 C 0.30119(6) 0.73369(7) 0.12365(8) 0.0356(3) Uani 1 1 d . . . . .
H20A H 0.281355 0.757488 0.080543 0.043 Uiso 1 1 calc R U . . .
H20B H 0.282918 0.728239 0.148154 0.043 Uiso 1 1 calc R U . . .
C54 C 0.27964(7) 0.89785(7) 0.45260(9) 0.0443(4) Uani 1 1 d . . . . .
H54A H 0.265340 0.882043 0.479808 0.053 Uiso 1 1 calc R U . . .
H54B H 0.290656 0.863891 0.436302 0.053 Uiso 1 1 calc R U . . .
C10 C 0.41326(5) 0.78921(8) 0.63050(9) 0.0412(4) Uani 1 1 d . . . . .
H10 H 0.412214 0.828744 0.615681 0.049 Uiso 1 1 calc R U . . .
C35 C 0.14686(6) 0.52331(7) 0.27985(9) 0.0400(4) Uani 1 1 d . . . . .
H35A H 0.146959 0.482630 0.264976 0.060 Uiso 1 1 calc R U . . .
H35B H 0.114017 0.537291 0.258361 0.060 Uiso 1 1 calc R U . . .
H35C H 0.162098 0.524929 0.331692 0.060 Uiso 1 1 calc R U . . .
C38 C 0.29921(6) 0.49644(7) 0.35767(9) 0.0422(4) Uani 1 1 d . . . . .
H38 H 0.322547 0.468253 0.386548 0.051 Uiso 1 1 calc R U . . .
C19 C 0.34692(6) 0.76935(7) 0.17345(9) 0.0413(4) Uani 1 1 d . . . . .
H19A H 0.370612 0.742838 0.210451 0.050 Uiso 1 1 calc R U . . .
H19B H 0.360772 0.784863 0.145502 0.050 Uiso 1 1 calc R U . . .
C56 C 0.26115(6) 0.95756(7) 0.34243(9) 0.0404(4) Uani 1 1 d . . . . .
H56A H 0.234877 0.975790 0.299102 0.048 Uiso 1 1 calc R U . . .
H56B H 0.283740 0.989218 0.370660 0.048 Uiso 1 1 calc R U . . .
C60 C 0.22000(7) 0.98276(7) 0.40818(10) 0.0453(4) Uani 1 1 d . . . . .
H60A H 0.246124 1.010642 0.436976 0.054 Uiso 1 1 calc R U . . .
H60B H 0.196584 1.003709 0.364561 0.054 Uiso 1 1 calc R U . . .
C44 C 0.38577(6) 0.56325(8) 0.24844(10) 0.0434(4) Uani 1 1 d . . . . .
H44 H 0.410150 0.534956 0.272947 0.052 Uiso 1 1 calc R U . . .
C24 C 0.24546(6) 0.61372(7) -0.01731(8) 0.0396(4) Uani 1 1 d . . . . .
H24 H 0.263874 0.606474 -0.039014 0.047 Uiso 1 1 calc R U . . .
C28 C 0.11512(6) 0.67572(7) -0.00362(9) 0.0448(4) Uani 1 1 d . . . . .
H28A H 0.137156 0.696087 0.040600 0.067 Uiso 1 1 calc R U . . .
H28B H 0.083662 0.673607 -0.008290 0.067 Uiso 1 1 calc R U . . .
H28C H 0.112849 0.697391 -0.044028 0.067 Uiso 1 1 calc R U . . .
C18 C 0.33646(7) 0.82118(7) 0.20949(9) 0.0436(4) Uani 1 1 d . . . . .
H18A H 0.362389 0.850509 0.226210 0.052 Uiso 1 1 calc R U . . .
H18B H 0.306504 0.840668 0.174376 0.052 Uiso 1 1 calc R U . . .
C6 C 0.39543(6) 0.68504(8) 0.60277(9) 0.0453(4) Uani 1 1 d . . . . .
H6 H 0.381940 0.653934 0.569304 0.054 Uiso 1 1 calc R U . . .
C45 C 0.37491(6) 0.59220(8) 0.18339(10) 0.0441(4) Uani 1 1 d . . . . .
H45 H 0.390878 0.586461 0.157641 0.053 Uiso 1 1 calc R U . . .
C22 C 0.33904(7) 0.67844(9) 0.06198(10) 0.0483(4) Uani 1 1 d . . . . .
H22A H 0.341873 0.640207 0.043646 0.072 Uiso 1 1 calc R U . . .
H22B H 0.370785 0.693261 0.096128 0.072 Uiso 1 1 calc R U . . .
H22C H 0.323055 0.706367 0.022585 0.072 Uiso 1 1 calc R U . . .
C16 C 0.45421(6) 0.86987(8) 0.50198(10) 0.0509(4) Uani 1 1 d . . . . .
H16 H 0.428715 0.895109 0.471673 0.061 Uiso 1 1 calc R U . . .
C42 C 0.39590(6) 0.53125(9) 0.38801(10) 0.0505(4) Uani 1 1 d . . . . .
H42A H 0.396455 0.525191 0.432855 0.076 Uiso 1 1 calc R U . . .
H42B H 0.426026 0.548807 0.397659 0.076 Uiso 1 1 calc R U . . .
H42C H 0.391466 0.493321 0.364042 0.076 Uiso 1 1 calc R U . . .
C58 C 0.20194(7) 0.88395(7) 0.34298(10) 0.0464(4) Uani 1 1 d . . . . .
H58A H 0.216688 0.851645 0.330355 0.056 Uiso 1 1 calc R U . . .
H58B H 0.190491 0.867059 0.373425 0.056 Uiso 1 1 calc R U . . .
C12 C 0.48364(6) 0.77380(9) 0.55376(10) 0.0493(4) Uani 1 1 d . . . . .
H12 H 0.478444 0.733484 0.559108 0.059 Uiso 1 1 calc R U . . .
C57 C 0.28678(7) 0.91310(7) 0.32036(10) 0.0476(4) Uani 1 1 d . . . . .
H57A H 0.296128 0.932472 0.289181 0.071 Uiso 1 1 calc R U . . .
H57B H 0.265410 0.880196 0.295033 0.071 Uiso 1 1 calc R U . . .
H57C H 0.315160 0.898279 0.362774 0.071 Uiso 1 1 calc R U . . .
C9 C 0.43531(6) 0.77606(11) 0.70362(9) 0.0556(5) Uani 1 1 d . . . . .
H9 H 0.448521 0.806849 0.737577 0.067 Uiso 1 1 calc R U . . .
C29 C 0.09791(7) 0.58107(9) -0.07405(9) 0.0494(4) Uani 1 1 d . . . . .
H29A H 0.096697 0.602949 -0.113611 0.074 Uiso 1 1 calc R U . . .
H29B H 0.066256 0.580562 -0.079295 0.074 Uiso 1 1 calc R U . . .
H29C H 0.108273 0.540602 -0.074158 0.074 Uiso 1 1 calc R U . . .
C41 C 0.36248(7) 0.63407(8) 0.37838(10) 0.0511(4) Uani 1 1 d . . . . .
H41A H 0.336925 0.661475 0.348238 0.077 Uiso 1 1 calc R U . . .
H41B H 0.393049 0.650383 0.388339 0.077 Uiso 1 1 calc R U . . .
H41C H 0.362845 0.628161 0.423110 0.077 Uiso 1 1 calc R U . . .
C7 C 0.41833(7) 0.67259(10) 0.67641(11) 0.0587(5) Uani 1 1 d . . . . .
H7 H 0.420430 0.633088 0.691940 0.070 Uiso 1 1 calc R U . . .
C55 C 0.32275(7) 0.93502(9) 0.50250(10) 0.0538(5) Uani 1 1 d . . . . .
H55A H 0.336285 0.952800 0.475763 0.081 Uiso 1 1 calc R U . . .
H55B H 0.346662 0.909984 0.540254 0.081 Uiso 1 1 calc R U . . .
H55C H 0.313008 0.966144 0.523553 0.081 Uiso 1 1 calc R U . . .
C8 C 0.43781(7) 0.71782(12) 0.72629(10) 0.0633(6) Uani 1 1 d . . . . .
H8 H 0.452722 0.709144 0.775513 0.076 Uiso 1 1 calc R U . . .
C13 C 0.53033(7) 0.79730(11) 0.59185(11) 0.0625(6) Uani 1 1 d . . . . .
H13 H 0.556162 0.772652 0.622560 0.075 Uiso 1 1 calc R U . . .
C59 C 0.15900(8) 0.90739(10) 0.27456(11) 0.0612(5) Uani 1 1 d . . . . .
H59A H 0.169752 0.923593 0.243488 0.092 Uiso 1 1 calc R U . . .
H59B H 0.143264 0.938346 0.286448 0.092 Uiso 1 1 calc R U . . .
H59C H 0.136570 0.875180 0.250093 0.092 Uiso 1 1 calc R U . . .
C14 C 0.53839(7) 0.85633(11) 0.58434(11) 0.0636(6) Uani 1 1 d . . . . .
H14 H 0.569715 0.871772 0.609427 0.076 Uiso 1 1 calc R U . . .
C15 C 0.50066(7) 0.89249(10) 0.54026(12) 0.0653(6) Uani 1 1 d . . . . .
H15 H 0.506202 0.932880 0.535837 0.078 Uiso 1 1 calc R U . . .
C61 C 0.19569(9) 0.96583(10) 0.45069(13) 0.0642(5) Uani 1 1 d . . . . .
H61A H 0.168853 0.939530 0.422048 0.096 Uiso 1 1 calc R U . . .
H61B H 0.184165 1.001480 0.462420 0.096 Uiso 1 1 calc R U . . .
H61C H 0.218619 0.945737 0.494564 0.096 Uiso 1 1 calc R U . . .
O7 O 0.19992(19) 0.7654(2) 0.1314(3) 0.0425(10) Uani 0.431(8) 1 d D . P A 1
C52 C 0.18034(19) 0.8244(3) 0.1220(3) 0.0425(10) Uani 0.431(8) 1 d D . P A 1
H52A H 0.176296 0.841887 0.077726 0.051 Uiso 0.431(8) 1 calc R U P A 1
H52B H 0.202445 0.849679 0.162301 0.051 Uiso 0.431(8) 1 calc R U P A 1
C53 C 0.13225(16) 0.82153(19) 0.1182(3) 0.0425(10) Uani 0.431(8) 1 d D . P A 1
H53A H 0.109745 0.799170 0.076079 0.064 Uiso 0.431(8) 1 calc R U P A 1
H53B H 0.120115 0.861519 0.115324 0.064 Uiso 0.431(8) 1 calc R U P A 1
H53C H 0.136114 0.802055 0.160888 0.064 Uiso 0.431(8) 1 calc R U P A 1
O1 O 0.4106(3) 0.8252(5) 0.3465(4) 0.0664(18) Uani 0.65(2) 1 d . . P B 1
O7A O 0.1902(2) 0.7609(3) 0.1352(3) 0.0966(16) Uani 0.569(8) 1 d D . P A 2
C52A C 0.1780(3) 0.8251(3) 0.1329(3) 0.0966(16) Uani 0.569(8) 1 d D . P A 2
H52C H 0.195738 0.849085 0.116081 0.116 Uiso 0.569(8) 1 calc R U P A 2
H52D H 0.186005 0.839143 0.180598 0.116 Uiso 0.569(8) 1 calc R U P A 2
C53A C 0.1253(2) 0.8296(2) 0.0818(3) 0.0966(16) Uani 0.569(8) 1 d D . P A 2
H53D H 0.108308 0.806675 0.099984 0.145 Uiso 0.569(8) 1 calc R U P A 2
H53E H 0.117896 0.814177 0.035429 0.145 Uiso 0.569(8) 1 calc R U P A 2
H53F H 0.115527 0.870952 0.076920 0.145 Uiso 0.569(8) 1 calc R U P A 2
O1A O 0.4010(5) 0.8432(8) 0.3477(8) 0.0664(18) Uani 0.35(2) 1 d . . P B 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
O4 C50 1.3354(17) . ?
O4 C49 1.4491(17) . ?
O5 C51 1.2635(17) . ?
O6 C51 1.2119(17) . ?
O3 C50 1.2122(17) . ?
O2 C17 1.3298(19) . ?
O2 C18 1.4613(18) . ?
N3 H3 0.8600 . ?
N3 C33 1.3791(18) . ?
N3 C30 1.3805(18) . ?
N4 H4 0.8600 . ?
N4 C36 1.3788(19) . ?
N4 C39 1.3771(18) . ?
N1 H1 0.8600 . ?
N1 C1 1.3642(18) . ?
N1 C4 1.3585(18) . ?
N5 H5 0.8600 . ?
N5 C43 1.3800(19) . ?
N5 C46 1.3763(19) . ?
N2 H2 0.8600 . ?
N2 C23 1.3780(19) . ?
N2 C26 1.3765(19) . ?
N6 C54 1.517(2) . ?
N6 C56 1.5216(19) . ?
N6 C60 1.518(2) . ?
N6 C58 1.517(2) . ?
C2 C1 1.3927(19) . ?
C2 C5 1.480(2) . ?
C2 C3 1.417(2) . ?
C51 O7 1.398(6) . ?
C51 O7A 1.339(6) . ?
C1 C50 1.4677(19) . ?
C4 C3 1.397(2) . ?
C4 C17 1.469(2) . ?
C43 C40 1.514(2) . ?
C43 C44 1.369(2) . ?
C36 C34 1.516(2) . ?
C36 C37 1.367(2) . ?
C33 C34 1.5228(19) . ?
C33 C32 1.366(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.5243(19) . ?
C47 C34 1.5524(19) . ?
C5 C10 1.393(2) . ?
C5 C6 1.390(2) . ?
C30 C31 1.368(2) . ?
C30 C27 1.520(2) . ?
C3 C11 1.478(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.510(2) . ?
C34 C35 1.532(2) . ?
C11 C16 1.388(2) . ?
C11 C12 1.379(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C39 C40 1.516(2) . ?
C39 C38 1.370(2) . ?
C23 C21 1.516(2) . ?
C23 C24 1.365(2) . ?
C26 C27 1.514(2) . ?
C26 C25 1.369(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.413(2) . ?
C40 C42 1.537(2) . ?
C40 C41 1.536(2) . ?
C31 H31 0.9300 . ?
C46 C21 1.517(2) . ?
C46 C45 1.367(2) . ?
C27 C28 1.542(2) . ?
C27 C29 1.535(2) . ?
C21 C20 1.548(2) . ?
C21 C22 1.535(2) . ?
C17 O1 1.243(8) . ?
C17 O1A 1.158(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.409(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.412(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.525(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.494(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 H38 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.516(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.505(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.513(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.408(2) . ?
C24 H24 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C45 H45 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C15 1.378(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.505(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(3) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.372(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.366(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.364(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.356(3) . ?
C15 H15 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O7 C52 1.426(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.500(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
O7A C52A 1.475(6) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A C53A 1.475(7) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?

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
C50 O4 C49 117.31(11) . . ?
C17 O2 C18 116.60(12) . . ?
C33 N3 H3 124.8 . . ?
C33 N3 C30 110.40(12) . . ?
C30 N3 H3 124.8 . . ?
C36 N4 H4 124.7 . . ?
C39 N4 H4 124.7 . . ?
C39 N4 C36 110.57(12) . . ?
C1 N1 H1 125.4 . . ?
C4 N1 H1 125.4 . . ?
C4 N1 C1 109.15(12) . . ?
C43 N5 H5 124.7 . . ?
C46 N5 H5 124.7 . . ?
C46 N5 C43 110.62(12) . . ?
C23 N2 H2 124.6 . . ?
C26 N2 H2 124.6 . . ?
C26 N2 C23 110.73(12) . . ?
C54 N6 C56 110.86(13) . . ?
C54 N6 C60 111.27(13) . . ?
C54 N6 C58 105.96(12) . . ?
C60 N6 C56 106.06(12) . . ?
C58 N6 C56 111.23(12) . . ?
C58 N6 C60 111.56(13) . . ?
C1 C2 C5 128.23(13) . . ?
C1 C2 C3 106.68(12) . . ?
C3 C2 C5 125.08(13) . . ?
O5 C51 O7 110.7(2) . . ?
O5 C51 O7A 112.9(3) . . ?
O6 C51 O5 129.60(14) . . ?
O6 C51 O7 119.0(2) . . ?
O6 C51 O7A 117.2(3) . . ?
N1 C1 C2 108.76(12) . . ?
N1 C1 C50 120.77(12) . . ?
C2 C1 C50 130.44(13) . . ?
O4 C50 C1 110.58(12) . . ?
O3 C50 O4 124.51(13) . . ?
O3 C50 C1 124.91(13) . . ?
N1 C4 C3 108.69(12) . . ?
N1 C4 C17 122.90(13) . . ?
C3 C4 C17 128.21(13) . . ?
N5 C43 C40 122.87(13) . . ?
C44 C43 N5 106.11(14) . . ?
C44 C43 C40 130.54(14) . . ?
N4 C36 C34 122.45(12) . . ?
C37 C36 N4 106.63(13) . . ?
C37 C36 C34 130.91(14) . . ?
N3 C33 C34 123.10(12) . . ?
C32 C33 N3 106.81(12) . . ?
C32 C33 C34 130.09(13) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C48 C47 C34 113.67(12) . . ?
C34 C47 H47A 108.8 . . ?
C34 C47 H47B 108.8 . . ?
C10 C5 C2 120.71(14) . . ?
C6 C5 C2 120.92(14) . . ?
C6 C5 C10 118.28(15) . . ?
N3 C30 C27 123.53(12) . . ?
C31 C30 N3 106.45(13) . . ?
C31 C30 C27 129.81(13) . . ?
C2 C3 C11 125.86(13) . . ?
C4 C3 C2 106.69(12) . . ?
C4 C3 C11 127.44(13) . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.41(12) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C36 C34 C33 111.02(11) . . ?
C36 C34 C47 109.62(11) . . ?
C36 C34 C35 108.75(12) . . ?
C33 C34 C47 110.29(11) . . ?
C33 C34 C35 107.50(12) . . ?
C35 C34 C47 109.62(12) . . ?
C16 C11 C3 120.41(14) . . ?
C12 C11 C3 121.54(15) . . ?
C12 C11 C16 118.01(15) . . ?
O4 C49 C48 111.84(11) . . ?
O4 C49 H49A 109.2 . . ?
O4 C49 H49B 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
N4 C39 C40 123.01(13) . . ?
C38 C39 N4 106.46(14) . . ?
C38 C39 C40 130.26(14) . . ?
N2 C23 C21 122.17(13) . . ?
C24 C23 N2 106.48(14) . . ?
C24 C23 C21 131.33(14) . . ?
N2 C26 C27 122.94(13) . . ?
C25 C26 N2 106.26(14) . . ?
C25 C26 C27 130.61(14) . . ?
C33 C32 H32 126.0 . . ?
C33 C32 C31 107.99(13) . . ?
C31 C32 H32 126.0 . . ?
C43 C40 C39 114.20(12) . . ?
C43 C40 C42 108.57(13) . . ?
C43 C40 C41 108.57(14) . . ?
C39 C40 C42 108.64(13) . . ?
C39 C40 C41 108.54(13) . . ?
C41 C40 C42 108.17(14) . . ?
C30 C31 C32 108.35(13) . . ?
C30 C31 H31 125.8 . . ?
C32 C31 H31 125.8 . . ?
N5 C46 C21 122.25(13) . . ?
C45 C46 N5 106.71(14) . . ?
C45 C46 C21 131.02(14) . . ?
C30 C27 C28 109.15(12) . . ?
C30 C27 C29 108.25(13) . . ?
C26 C27 C30 113.53(12) . . ?
C26 C27 C28 109.74(13) . . ?
C26 C27 C29 108.34(13) . . ?
C29 C27 C28 107.66(13) . . ?
C23 C21 C46 109.99(12) . . ?
C23 C21 C20 109.52(13) . . ?
C23 C21 C22 108.59(13) . . ?
C46 C21 C20 110.65(12) . . ?
C46 C21 C22 108.67(13) . . ?
C22 C21 C20 109.37(13) . . ?
O2 C17 C4 112.38(13) . . ?
O1 C17 O2 122.7(3) . . ?
O1 C17 C4 124.2(3) . . ?
O1A C17 O2 123.0(7) . . ?
O1A C17 C4 121.6(7) . . ?
C26 C25 H25 125.8 . . ?
C26 C25 C24 108.33(14) . . ?
C24 C25 H25 125.8 . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.09(14) . . ?
C38 C37 H37 126.0 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C19 C20 C21 115.87(14) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
N6 C54 H54A 108.5 . . ?
N6 C54 H54B 108.5 . . ?
H54A C54 H54B 107.5 . . ?
C55 C54 N6 115.29(13) . . ?
C55 C54 H54A 108.5 . . ?
C55 C54 H54B 108.5 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.62(18) . . ?
C9 C10 H10 119.7 . . ?
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 . . ?
C39 C38 C37 108.25(14) . . ?
C39 C38 H38 125.9 . . ?
C37 C38 H38 125.9 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C18 C19 C20 111.77(14) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
N6 C56 H56A 108.7 . . ?
N6 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 N6 114.23(12) . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
N6 C60 H60A 108.5 . . ?
N6 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 N6 115.21(14) . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C43 C44 H44 125.7 . . ?
C43 C44 C45 108.59(14) . . ?
C45 C44 H44 125.7 . . ?
C23 C24 C25 108.21(14) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C18 C19 111.25(13) . . ?
O2 C18 H18A 109.4 . . ?
O2 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.29(18) . . ?
C7 C6 H6 119.9 . . ?
C46 C45 C44 107.97(14) . . ?
C46 C45 H45 126.0 . . ?
C44 C45 H45 126.0 . . ?
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 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.78(18) . . ?
C15 C16 H16 119.6 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C58 H58A 108.6 . . ?
N6 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 N6 114.74(14) . . ?
C59 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.50(18) . . ?
C13 C12 H12 119.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.32(19) . . ?
C8 C9 H9 119.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.85(17) . . ?
C7 C8 H8 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.25(19) . . ?
C14 C13 H13 119.9 . . ?
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 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.93(18) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C51 O7 C52 118.8(4) . . ?
O7 C52 H52A 109.8 . . ?
O7 C52 H52B 109.8 . . ?
O7 C52 C53 109.4(4) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 O7A C52A 115.3(4) . . ?
O7A C52A H52C 110.6 . . ?
O7A C52A H52D 110.6 . . ?
O7A C52A C53A 105.9(5) . . ?
H52C C52A H52D 108.7 . . ?
C53A C52A H52C 110.6 . . ?
C53A C52A H52D 110.6 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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
O5 C51 O7 C52 176.1(3) . . . . ?
O5 C51 O7A C52A -173.7(4) . . . . ?
O6 C51 O7 C52 -12.6(5) . . . . ?
O6 C51 O7A C52A 12.0(6) . . . . ?
N3 C33 C34 C36 -74.00(17) . . . . ?
N3 C33 C34 C47 47.70(18) . . . . ?
N3 C33 C34 C35 167.16(13) . . . . ?
N3 C33 C32 C31 -0.42(17) . . . . ?
N3 C30 C31 C32 -0.08(17) . . . . ?
N3 C30 C27 C26 63.45(18) . . . . ?
N3 C30 C27 C28 -59.30(19) . . . . ?
N3 C30 C27 C29 -176.22(14) . . . . ?
N4 C36 C34 C33 69.47(16) . . . . ?
N4 C36 C34 C47 -52.62(17) . . . . ?
N4 C36 C34 C35 -172.45(13) . . . . ?
N4 C36 C37 C38 -0.65(17) . . . . ?
N4 C39 C40 C43 -61.27(19) . . . . ?
N4 C39 C40 C42 177.40(14) . . . . ?
N4 C39 C40 C41 60.00(18) . . . . ?
N4 C39 C38 C37 -0.57(18) . . . . ?
N1 C1 C50 O4 -11.81(18) . . . . ?
N1 C1 C50 O3 169.07(13) . . . . ?
N1 C4 C3 C2 2.00(16) . . . . ?
N1 C4 C3 C11 -176.76(14) . . . . ?
N1 C4 C17 O2 -1.1(2) . . . . ?
N1 C4 C17 O1 -171.6(7) . . . . ?
N1 C4 C17 O1A 159.6(9) . . . . ?
N5 C43 C40 C39 65.53(19) . . . . ?
N5 C43 C40 C42 -173.10(14) . . . . ?
N5 C43 C40 C41 -55.72(19) . . . . ?
N5 C43 C44 C45 0.48(19) . . . . ?
N5 C46 C21 C23 -74.38(18) . . . . ?
N5 C46 C21 C20 46.77(19) . . . . ?
N5 C46 C21 C22 166.87(14) . . . . ?
N5 C46 C45 C44 -0.14(19) . . . . ?
N2 C23 C21 C46 76.03(17) . . . . ?
N2 C23 C21 C20 -45.79(18) . . . . ?
N2 C23 C21 C22 -165.17(14) . . . . ?
N2 C23 C24 C25 0.24(17) . . . . ?
N2 C26 C27 C30 -64.84(18) . . . . ?
N2 C26 C27 C28 57.59(18) . . . . ?
N2 C26 C27 C29 174.89(14) . . . . ?
N2 C26 C25 C24 0.05(17) . . . . ?
C2 C1 C50 O4 165.87(14) . . . . ?
C2 C1 C50 O3 -13.2(2) . . . . ?
C2 C5 C10 C9 -177.53(14) . . . . ?
C2 C5 C6 C7 176.60(15) . . . . ?
C2 C3 C11 C16 -123.02(18) . . . . ?
C2 C3 C11 C12 54.5(2) . . . . ?
C51 O7 C52 C53 -79.9(5) . . . . ?
C51 O7A C52A C53A -141.1(7) . . . . ?
C1 N1 C4 C3 -1.71(16) . . . . ?
C1 N1 C4 C17 173.47(14) . . . . ?
C1 C2 C5 C10 -123.84(17) . . . . ?
C1 C2 C5 C6 59.7(2) . . . . ?
C1 C2 C3 C4 -1.53(16) . . . . ?
C1 C2 C3 C11 177.25(14) . . . . ?
C50 O4 C49 C48 -85.74(15) . . . . ?
C4 N1 C1 C2 0.72(16) . . . . ?
C4 N1 C1 C50 178.86(12) . . . . ?
C4 C3 C11 C16 55.5(2) . . . . ?
C4 C3 C11 C12 -126.99(18) . . . . ?
C43 N5 C46 C21 178.83(14) . . . . ?
C43 N5 C46 C45 0.46(18) . . . . ?
C43 C44 C45 C46 -0.2(2) . . . . ?
C36 N4 C39 C40 -174.37(13) . . . . ?
C36 N4 C39 C38 0.17(16) . . . . ?
C36 C37 C38 C39 0.78(19) . . . . ?
C33 N3 C30 C31 -0.18(16) . . . . ?
C33 N3 C30 C27 175.00(13) . . . . ?
C33 C32 C31 C30 0.32(18) . . . . ?
C47 C48 C49 O4 -74.19(16) . . . . ?
C5 C2 C1 N1 179.97(14) . . . . ?
C5 C2 C1 C50 2.1(3) . . . . ?
C5 C2 C3 C4 179.00(14) . . . . ?
C5 C2 C3 C11 -2.2(2) . . . . ?
C5 C10 C9 C8 1.1(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C30 N3 C33 C34 -179.61(12) . . . . ?
C30 N3 C33 C32 0.38(16) . . . . ?
C3 C2 C1 N1 0.53(16) . . . . ?
C3 C2 C1 C50 -177.37(14) . . . . ?
C3 C2 C5 C10 55.5(2) . . . . ?
C3 C2 C5 C6 -120.91(17) . . . . ?
C3 C4 C17 O2 173.08(15) . . . . ?
C3 C4 C17 O1 2.6(8) . . . . ?
C3 C4 C17 O1A -26.3(10) . . . . ?
C3 C11 C16 C15 177.83(18) . . . . ?
C3 C11 C12 C13 -177.98(17) . . . . ?
C48 C47 C34 C36 -64.97(15) . . . . ?
C48 C47 C34 C33 172.50(11) . . . . ?
C48 C47 C34 C35 54.33(16) . . . . ?
C34 C36 C37 C38 178.49(14) . . . . ?
C34 C33 C32 C31 179.56(14) . . . . ?
C34 C47 C48 C49 166.09(12) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C49 O4 C50 O3 0.7(2) . . . . ?
C49 O4 C50 C1 -178.44(11) . . . . ?
C39 N4 C36 C34 -178.93(12) . . . . ?
C39 N4 C36 C37 0.31(16) . . . . ?
C23 N2 C26 C27 -175.31(13) . . . . ?
C23 N2 C26 C25 0.10(17) . . . . ?
C23 C21 C20 C19 -175.94(12) . . . . ?
C26 N2 C23 C21 -178.69(13) . . . . ?
C26 N2 C23 C24 -0.21(17) . . . . ?
C26 C25 C24 C23 -0.18(18) . . . . ?
C32 C33 C34 C36 106.02(17) . . . . ?
C32 C33 C34 C47 -132.27(16) . . . . ?
C32 C33 C34 C35 -12.8(2) . . . . ?
C40 C43 C44 C45 -171.58(16) . . . . ?
C40 C39 C38 C37 173.43(15) . . . . ?
C31 C30 C27 C26 -122.56(17) . . . . ?
C31 C30 C27 C28 114.68(17) . . . . ?
C31 C30 C27 C29 -2.2(2) . . . . ?
C46 N5 C43 C40 172.23(14) . . . . ?
C46 N5 C43 C44 -0.59(18) . . . . ?
C46 C21 C20 C19 62.64(16) . . . . ?
C27 C30 C31 C32 -174.85(15) . . . . ?
C27 C26 C25 C24 174.98(15) . . . . ?
C21 C23 C24 C25 178.52(15) . . . . ?
C21 C46 C45 C44 -178.32(16) . . . . ?
C21 C20 C19 C18 -164.90(13) . . . . ?
C17 O2 C18 C19 101.69(16) . . . . ?
C17 C4 C3 C2 -172.85(15) . . . . ?
C17 C4 C3 C11 8.4(3) . . . . ?
C25 C26 C27 C30 120.96(17) . . . . ?
C25 C26 C27 C28 -116.60(18) . . . . ?
C25 C26 C27 C29 0.7(2) . . . . ?
C37 C36 C34 C33 -109.56(17) . . . . ?
C37 C36 C34 C47 128.35(16) . . . . ?
C37 C36 C34 C35 8.5(2) . . . . ?
C20 C19 C18 O2 79.13(17) . . . . ?
C54 N6 C56 C57 54.75(18) . . . . ?
C54 N6 C60 C61 -61.5(2) . . . . ?
C54 N6 C58 C59 179.45(15) . . . . ?
C10 C5 C6 C7 0.1(2) . . . . ?
C10 C9 C8 C7 -0.1(3) . . . . ?
C38 C39 C40 C43 125.60(17) . . . . ?
C38 C39 C40 C42 4.3(2) . . . . ?
C38 C39 C40 C41 -113.13(18) . . . . ?
C56 N6 C54 C55 57.01(18) . . . . ?
C56 N6 C60 C61 177.85(16) . . . . ?
C56 N6 C58 C59 -60.00(19) . . . . ?
C60 N6 C54 C55 -60.77(19) . . . . ?
C60 N6 C56 C57 175.66(15) . . . . ?
C60 N6 C58 C59 58.21(19) . . . . ?
C44 C43 C40 C39 -123.56(18) . . . . ?
C44 C43 C40 C42 -2.2(2) . . . . ?
C44 C43 C40 C41 115.19(19) . . . . ?
C24 C23 C21 C46 -102.02(19) . . . . ?
C24 C23 C21 C20 136.16(17) . . . . ?
C24 C23 C21 C22 16.8(2) . . . . ?
C18 O2 C17 C4 177.61(13) . . . . ?
C18 O2 C17 O1 -11.8(7) . . . . ?
C18 O2 C17 O1A 17.3(9) . . . . ?
C6 C5 C10 C9 -1.0(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C45 C46 C21 C23 103.56(19) . . . . ?
C45 C46 C21 C20 -135.30(18) . . . . ?
C45 C46 C21 C22 -15.2(2) . . . . ?
C22 C21 C20 C19 -57.04(18) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
C58 N6 C54 C55 177.80(15) . . . . ?
C58 N6 C56 C57 -62.87(19) . . . . ?
C58 N6 C60 C61 56.6(2) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.247 1680.7 415.9 ?
2 0.500 0.500 -0.537 1680.7 415.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_hnj-4
_database_code_depnum_ccdc_archive 'CCDC 2376015'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;Gyeongsang National University
South Korea
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H46 N4 O2'
_chemical_formula_sum            'C46 H46 N4 O2'
_chemical_formula_weight         686.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H32N5O2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.20282(17)
_cell_length_b                   15.89028(16)
_cell_length_c                   18.32713(20)
_cell_angle_alpha                90
_cell_angle_beta                 104.5129(11)
_cell_angle_gamma                90
_cell_volume                     3722.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12646
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      73.1090
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.274
_diffrn_reflns_theta_min         3.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00  46.00   1.00    2.00    --  -41.72   0.00-120.00  176
  2  ω     34.00 133.00   1.00    6.50    --  107.09 -45.00-180.00   99
  3  ω     78.00 178.00   1.00    6.50    --  107.09  61.00 -30.00  100
  4  ω     34.00 112.00   1.00    6.50    --  107.09-125.00-180.00   78
  5  ω    103.00 178.00   1.00    6.50    --  107.09  77.00 -90.00   75
  6  ω     24.00 107.00   1.00    6.50    --  107.09 -94.00-180.00   83
  7  ω   -116.00 -17.00   1.00    2.00    --  -41.72 -38.00 150.00   99
  8  ω   -116.00 -17.00   1.00    2.00    --  -41.72 -38.00  60.00   99
  9  ω    103.00 178.00   1.00    6.50    --  107.09  77.00 150.00   75
 10  ω    103.00 178.00   1.00    6.50    --  107.09  77.00-150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456684000
_diffrn_orient_matrix_UB_12      -0.0163935000
_diffrn_orient_matrix_UB_13      -0.0682424000
_diffrn_orient_matrix_UB_21      -0.0744672000
_diffrn_orient_matrix_UB_22      0.0664153000
_diffrn_orient_matrix_UB_23      -0.0458098000
_diffrn_orient_matrix_UB_31      0.0831413000
_diffrn_orient_matrix_UB_32      0.0686127000
_diffrn_orient_matrix_UB_33      0.0280209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6542
_reflns_number_total             7296
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.033
_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)+(0.0524P)²+1.2722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1028
_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 Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
O1 O 0.28743(7) 0.26523(7) 0.39795(5) 0.0350(2) Uani 1 1 d . . . . .
O2 O 0.62988(7) 0.57614(6) 0.36727(5) 0.0303(2) Uani 1 1 d . . . . .
N1 N 0.71050(8) 0.07054(6) 0.47844(6) 0.0247(2) Uani 1 1 d . . . . .
H1 H 0.6608(14) 0.0995(11) 0.4425(10) 0.039(4) Uiso 1 1 d . . . . .
N2 N 0.81460(9) 0.20688(7) 0.63390(6) 0.0255(2) Uani 1 1 d . . . . .
H2 H 0.8554(13) 0.1712(11) 0.6137(9) 0.038(4) Uiso 1 1 d . . . . .
N3 N 0.93229(8) 0.31604(7) 0.53509(6) 0.0252(2) Uani 1 1 d . . . . .
H3 H 0.8691(14) 0.3409(11) 0.5266(9) 0.037(4) Uiso 1 1 d . . . . .
N4 N 0.86806(8) 0.16407(6) 0.39936(6) 0.0224(2) Uani 1 1 d . . . . .
H4 H 0.8884(13) 0.1593(10) 0.4491(10) 0.034(4) Uiso 1 1 d . . . . .
C1 C 0.78523(10) 0.02131(7) 0.45870(7) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.84218(11) -0.01553(8) 0.52357(8) 0.0304(3) Uani 1 1 d . . . . .
H2A H 0.899390 -0.052998 0.527596 0.036 Uiso 1 1 calc R U . . .
C3 C 0.80048(11) 0.01229(8) 0.58402(7) 0.0308(3) Uani 1 1 d . . . . .
H3A H 0.824942 -0.003299 0.635478 0.037 Uiso 1 1 calc R U . . .
C4 C 0.71875(10) 0.06557(7) 0.55462(7) 0.0251(2) Uani 1 1 d . . . . .
C5 C 0.65052(10) 0.11678(8) 0.59364(7) 0.0256(3) Uani 1 1 d . . . . .
C6 C 0.71202(10) 0.19198(8) 0.63343(7) 0.0248(2) Uani 1 1 d . . . . .
C7 C 0.67863(11) 0.25930(9) 0.66747(7) 0.0319(3) Uani 1 1 d . . . . .
H7 H 0.610872 0.266344 0.675657 0.038 Uiso 1 1 calc R U . . .
C8 C 0.76314(11) 0.31688(8) 0.68844(8) 0.0340(3) Uani 1 1 d . . . . .
H8 H 0.761897 0.369339 0.713060 0.041 Uiso 1 1 calc R U . . .
C9 C 0.84653(11) 0.28358(8) 0.66698(7) 0.0277(3) Uani 1 1 d . . . . .
C10 C 0.95695(11) 0.31534(8) 0.67571(7) 0.0318(3) Uani 1 1 d . . . . .
C11 C 0.99387(10) 0.29659(8) 0.60573(7) 0.0282(3) Uani 1 1 d . . . . .
C12 C 1.08612(11) 0.26637(8) 0.59539(8) 0.0334(3) Uani 1 1 d . . . . .
H12 H 1.143935 0.247489 0.633996 0.040 Uiso 1 1 calc R U . . .
C13 C 1.08079(11) 0.26801(8) 0.51681(8) 0.0317(3) Uani 1 1 d . . . . .
H13 H 1.134106 0.250407 0.493708 0.038 Uiso 1 1 calc R U . . .
C14 C 0.98486(9) 0.29957(7) 0.48064(7) 0.0235(2) Uani 1 1 d . . . . .
C15 C 0.93451(9) 0.31389(7) 0.39757(7) 0.0222(2) Uani 1 1 d . . . . .
C16 C 0.88831(9) 0.23268(7) 0.35972(7) 0.0220(2) Uani 1 1 d . . . . .
C17 C 0.84739(10) 0.21532(8) 0.28472(7) 0.0271(3) Uani 1 1 d . . . . .
H17 H 0.849913 0.251053 0.243649 0.033 Uiso 1 1 calc R U . . .
C18 C 0.80064(10) 0.13437(8) 0.27957(7) 0.0277(3) Uani 1 1 d . . . . .
H18 H 0.765466 0.106670 0.234381 0.033 Uiso 1 1 calc R U . . .
C19 C 0.81503(9) 0.10325(7) 0.35092(7) 0.0239(2) Uani 1 1 d . . . . .
C20 C 0.79344(10) 0.01656(8) 0.37812(7) 0.0267(3) Uani 1 1 d . . . . .
C21 C 0.62046(12) 0.06009(9) 0.65354(8) 0.0348(3) Uani 1 1 d . . . . .
H21A H 0.683960 0.042745 0.690925 0.052 Uiso 1 1 calc R U . . .
H21B H 0.583489 0.010127 0.629024 0.052 Uiso 1 1 calc R U . . .
H21C H 0.574892 0.091466 0.678611 0.052 Uiso 1 1 calc R U . . .
C22 C 1.03118(12) 0.27243(11) 0.74397(8) 0.0462(4) Uani 1 1 d . . . . .
H22A H 1.008350 0.285165 0.789687 0.069 Uiso 1 1 calc R U . . .
H22B H 1.102511 0.293439 0.749581 0.069 Uiso 1 1 calc R U . . .
H22C H 1.029874 0.211409 0.736040 0.069 Uiso 1 1 calc R U . . .
C23 C 0.95869(14) 0.41107(9) 0.68908(8) 0.0424(4) Uani 1 1 d . . . . .
H23A H 0.909570 0.438534 0.646762 0.064 Uiso 1 1 calc R U . . .
H23B H 1.029427 0.432636 0.693128 0.064 Uiso 1 1 calc R U . . .
H23C H 0.938181 0.422969 0.735859 0.064 Uiso 1 1 calc R U . . .
C24 C 1.01909(10) 0.34408(9) 0.35828(8) 0.0313(3) Uani 1 1 d . . . . .
H24A H 1.073010 0.300615 0.362987 0.047 Uiso 1 1 calc R U . . .
H24B H 1.051039 0.396101 0.382170 0.047 Uiso 1 1 calc R U . . .
H24C H 0.986751 0.354618 0.304829 0.047 Uiso 1 1 calc R U . . .
C25 C 0.88351(12) -0.04281(8) 0.37361(8) 0.0346(3) Uani 1 1 d . . . . .
H25A H 0.887440 -0.047650 0.321085 0.052 Uiso 1 1 calc R U . . .
H25B H 0.870958 -0.098494 0.392603 0.052 Uiso 1 1 calc R U . . .
H25C H 0.949570 -0.020162 0.404269 0.052 Uiso 1 1 calc R U . . .
C26 C 0.69130(11) -0.01868(9) 0.32670(8) 0.0346(3) Uani 1 1 d . . . . .
H26A H 0.632757 0.018194 0.329170 0.052 Uiso 1 1 calc R U . . .
H26B H 0.678490 -0.075286 0.343627 0.052 Uiso 1 1 calc R U . . .
H26C H 0.697832 -0.021307 0.274645 0.052 Uiso 1 1 calc R U . . .
C27 C 0.55359(10) 0.15209(8) 0.53667(7) 0.0252(3) Uani 1 1 d . . . . .
C28 C 0.56450(9) 0.21895(8) 0.48965(6) 0.0239(2) Uani 1 1 d . . . . .
H28 H 0.632763 0.238958 0.491031 0.029 Uiso 1 1 calc R U . . .
C29 C 0.47913(9) 0.25725(8) 0.44092(7) 0.0257(3) Uani 1 1 d . . . . .
H29 H 0.489324 0.301620 0.408754 0.031 Uiso 1 1 calc R U . . .
C30 C 0.37834(10) 0.22983(9) 0.43977(7) 0.0290(3) Uani 1 1 d . . . . .
C31 C 0.36633(10) 0.16225(9) 0.48507(8) 0.0351(3) Uani 1 1 d . . . . .
H31 H 0.298114 0.142254 0.483837 0.042 Uiso 1 1 calc R U . . .
C32 C 0.45237(11) 0.12377(9) 0.53189(8) 0.0333(3) Uani 1 1 d . . . . .
H32 H 0.442164 0.076932 0.561474 0.040 Uiso 1 1 calc R U . . .
C33 C 0.29405(10) 0.32329(10) 0.33938(7) 0.0337(3) Uani 1 1 d . . . . .
H33A H 0.223195 0.331044 0.305830 0.040 Uiso 1 1 calc R U . . .
H33B H 0.338587 0.298252 0.308925 0.040 Uiso 1 1 calc R U . . .
C34 C 0.33769(10) 0.40838(9) 0.36710(7) 0.0300(3) Uani 1 1 d . . . . .
C35 C 0.40314(10) 0.44973(9) 0.32967(7) 0.0299(3) Uani 1 1 d . . . . .
H35 H 0.415397 0.425267 0.285364 0.036 Uiso 1 1 calc R U . . .
C36 C 0.45089(10) 0.52575(9) 0.35547(7) 0.0294(3) Uani 1 1 d . . . . .
C37 C 0.42915(11) 0.56276(9) 0.41913(7) 0.0309(3) Uani 1 1 d . . . . .
H37 H 0.460780 0.614807 0.437644 0.037 Uiso 1 1 calc R U . . .
C38 C 0.36159(11) 0.52355(9) 0.45509(7) 0.0328(3) Uani 1 1 d . . . . .
H38 H 0.345807 0.549765 0.497509 0.039 Uiso 1 1 calc R U . . .
C39 C 0.31660(10) 0.44667(9) 0.43022(7) 0.0314(3) Uani 1 1 d . . . . .
H39 H 0.271406 0.420010 0.456103 0.038 Uiso 1 1 calc R U . . .
C40 C 0.52663(11) 0.56732(9) 0.31771(8) 0.0326(3) Uani 1 1 d . . . . .
H40A H 0.531314 0.533573 0.273265 0.039 Uiso 1 1 calc R U . . .
H40B H 0.499660 0.623696 0.299627 0.039 Uiso 1 1 calc R U . . .
C41 C 0.69675(10) 0.50918(8) 0.37398(6) 0.0240(2) Uani 1 1 d . . . . .
C42 C 0.80171(10) 0.52661(7) 0.40766(7) 0.0249(2) Uani 1 1 d . . . . .
H42 H 0.822050 0.581705 0.425609 0.030 Uiso 1 1 calc R U . . .
C43 C 0.87595(9) 0.46397(7) 0.41492(6) 0.0229(2) Uani 1 1 d . . . . .
H43 H 0.947136 0.476865 0.437645 0.027 Uiso 1 1 calc R U . . .
C44 C 0.84891(9) 0.38156(7) 0.38955(6) 0.0200(2) Uani 1 1 d . . . . .
C45 C 0.74371(9) 0.36511(7) 0.35865(6) 0.0218(2) Uani 1 1 d . . . . .
H45 H 0.722755 0.309452 0.342834 0.026 Uiso 1 1 calc R U . . .
C46 C 0.66789(9) 0.42779(8) 0.35013(7) 0.0241(2) Uani 1 1 d . . . . .
H46 H 0.596549 0.414836 0.328023 0.029 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 C30 1.3723(16) . ?
O1 C33 1.4346(18) . ?
O2 C40 1.4430(17) . ?
O2 C41 1.3684(15) . ?
N1 H1 0.926(18) . ?
N1 C1 1.3766(16) . ?
N1 C4 1.3753(16) . ?
N2 H2 0.921(18) . ?
N2 C6 1.3729(17) . ?
N2 C9 1.3794(16) . ?
N3 H3 0.901(18) . ?
N3 C11 1.3802(16) . ?
N3 C14 1.3760(17) . ?
N4 H4 0.887(18) . ?
N4 C16 1.3730(15) . ?
N4 C19 1.3788(16) . ?
C1 C2 1.3687(19) . ?
C1 C20 1.5095(17) . ?
C2 H2A 0.9500 . ?
C2 C3 1.4253(19) . ?
C3 H3A 0.9500 . ?
C3 C4 1.3711(19) . ?
C4 C5 1.5191(18) . ?
C5 C6 1.5239(17) . ?
C5 C21 1.5468(17) . ?
C5 C27 1.5405(18) . ?
C6 C7 1.3659(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(2) . ?
C9 C10 1.5129(19) . ?
C10 C11 1.511(2) . ?
C10 C22 1.5414(18) . ?
C10 C23 1.540(2) . ?
C11 C12 1.366(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.424(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3691(18) . ?
C14 C15 1.5180(17) . ?
C15 C16 1.5186(16) . ?
C15 C24 1.5487(16) . ?
C15 C44 1.5400(16) . ?
C16 C17 1.3731(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.4197(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3660(18) . ?
C19 C20 1.5161(17) . ?
C20 C25 1.5363(18) . ?
C20 C26 1.5438(18) . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.3980(17) . ?
C27 C32 1.3919(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3906(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3954(17) . ?
C30 C31 1.391(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.507(2) . ?
C34 C35 1.3950(19) . ?
C34 C39 1.3955(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(2) . ?
C36 C37 1.3989(18) . ?
C36 C40 1.5039(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(2) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.3962(18) . ?
C41 C46 1.3876(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.3799(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.4054(16) . ?
C44 C45 1.3871(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.3928(17) . ?
C46 H46 0.9500 . ?

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
C30 O1 C33 118.21(10) . . ?
C41 O2 C40 117.87(10) . . ?
C1 N1 H1 121.5(11) . . ?
C4 N1 H1 127.7(11) . . ?
C4 N1 C1 110.76(11) . . ?
C6 N2 H2 124.5(11) . . ?
C6 N2 C9 110.33(11) . . ?
C9 N2 H2 125.1(11) . . ?
C11 N3 H3 124.2(11) . . ?
C14 N3 H3 124.9(11) . . ?
C14 N3 C11 110.61(11) . . ?
C16 N4 H4 124.3(11) . . ?
C16 N4 C19 110.53(10) . . ?
C19 N4 H4 125.2(11) . . ?
N1 C1 C20 121.15(11) . . ?
C2 C1 N1 106.78(11) . . ?
C2 C1 C20 132.06(12) . . ?
C1 C2 H2A 126.1 . . ?
C1 C2 C3 107.90(12) . . ?
C3 C2 H2A 126.1 . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 C2 107.78(11) . . ?
C4 C3 H3A 126.1 . . ?
N1 C4 C5 122.80(11) . . ?
C3 C4 N1 106.77(11) . . ?
C3 C4 C5 130.31(11) . . ?
C4 C5 C6 109.73(10) . . ?
C4 C5 C21 108.06(10) . . ?
C4 C5 C27 111.47(10) . . ?
C6 C5 C21 108.52(10) . . ?
C6 C5 C27 106.93(10) . . ?
C27 C5 C21 112.08(11) . . ?
N2 C6 C5 123.00(11) . . ?
C7 C6 N2 107.03(11) . . ?
C7 C6 C5 129.68(12) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.86(12) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 126.0 . . ?
C9 C8 C7 107.95(12) . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 121.43(12) . . ?
C8 C9 N2 106.83(12) . . ?
C8 C9 C10 131.73(12) . . ?
C9 C10 C22 109.76(11) . . ?
C9 C10 C23 108.78(13) . . ?
C11 C10 C9 110.59(10) . . ?
C11 C10 C22 109.07(13) . . ?
C11 C10 C23 109.55(10) . . ?
C23 C10 C22 109.07(12) . . ?
N3 C11 C10 120.81(12) . . ?
C12 C11 N3 106.55(12) . . ?
C12 C11 C10 132.49(12) . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.30(11) . . ?
C13 C12 H12 125.9 . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.56(12) . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C15 121.68(11) . . ?
C13 C14 N3 106.98(11) . . ?
C13 C14 C15 131.31(12) . . ?
C14 C15 C16 110.83(9) . . ?
C14 C15 C24 109.09(10) . . ?
C14 C15 C44 109.07(10) . . ?
C16 C15 C24 107.74(10) . . ?
C16 C15 C44 110.40(9) . . ?
C44 C15 C24 109.68(10) . . ?
N4 C16 C15 122.83(10) . . ?
C17 C16 N4 106.87(11) . . ?
C17 C16 C15 129.81(11) . . ?
C16 C17 H17 126.2 . . ?
C16 C17 C18 107.70(11) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 126.0 . . ?
C19 C18 C17 108.09(11) . . ?
C19 C18 H18 126.0 . . ?
N4 C19 C20 122.15(11) . . ?
C18 C19 N4 106.80(11) . . ?
C18 C19 C20 130.63(11) . . ?
C1 C20 C19 109.99(10) . . ?
C1 C20 C25 109.25(11) . . ?
C1 C20 C26 110.46(10) . . ?
C19 C20 C25 109.17(10) . . ?
C19 C20 C26 109.65(11) . . ?
C25 C20 C26 108.29(11) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C5 119.88(10) . . ?
C32 C27 C5 123.11(11) . . ?
C32 C27 C28 116.91(12) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.43(11) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.31(12) . . ?
C30 C29 H29 120.3 . . ?
O1 C30 C29 125.29(13) . . ?
O1 C30 C31 115.81(11) . . ?
C31 C30 C29 118.89(12) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.88(12) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.50(13) . . ?
C31 C32 H32 119.3 . . ?
O1 C33 H33A 108.6 . . ?
O1 C33 H33B 108.6 . . ?
O1 C33 C34 114.50(10) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C35 C34 C33 119.24(11) . . ?
C35 C34 C39 118.63(13) . . ?
C39 C34 C33 122.12(13) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.75(12) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 118.61(12) . . ?
C35 C36 C40 121.50(12) . . ?
C37 C36 C40 119.88(13) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.98(14) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.01(12) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.96(13) . . ?
C38 C39 H39 120.0 . . ?
O2 C40 C36 112.66(10) . . ?
O2 C40 H40A 109.1 . . ?
O2 C40 H40B 109.1 . . ?
C36 C40 H40A 109.1 . . ?
C36 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
O2 C41 C42 115.60(11) . . ?
O2 C41 C46 125.20(12) . . ?
C46 C41 C42 119.21(11) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.12(11) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.66(11) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C15 119.97(10) . . ?
C45 C44 C15 122.90(10) . . ?
C45 C44 C43 117.13(11) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 121.94(11) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 119.89(11) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C30 C31 C32 -177.43(12) . . . . ?
O1 C33 C34 C35 142.47(11) . . . . ?
O1 C33 C34 C39 -36.13(17) . . . . ?
O2 C41 C42 C43 -177.96(10) . . . . ?
O2 C41 C46 C45 178.65(11) . . . . ?
N1 C1 C2 C3 0.05(14) . . . . ?
N1 C1 C20 C19 60.13(15) . . . . ?
N1 C1 C20 C25 179.94(11) . . . . ?
N1 C1 C20 C26 -61.05(15) . . . . ?
N1 C4 C5 C6 -101.31(13) . . . . ?
N1 C4 C5 C21 140.53(12) . . . . ?
N1 C4 C5 C27 16.96(15) . . . . ?
N2 C6 C7 C8 0.57(14) . . . . ?
N2 C9 C10 C11 41.04(15) . . . . ?
N2 C9 C10 C22 -79.35(16) . . . . ?
N2 C9 C10 C23 161.39(11) . . . . ?
N3 C11 C12 C13 0.40(14) . . . . ?
N3 C14 C15 C16 -96.37(13) . . . . ?
N3 C14 C15 C24 145.16(11) . . . . ?
N3 C14 C15 C44 25.37(15) . . . . ?
N4 C16 C17 C18 0.52(14) . . . . ?
N4 C19 C20 C1 28.75(16) . . . . ?
N4 C19 C20 C25 -91.10(14) . . . . ?
N4 C19 C20 C26 150.41(11) . . . . ?
C1 N1 C4 C3 0.14(13) . . . . ?
C1 N1 C4 C5 176.61(11) . . . . ?
C1 C2 C3 C4 0.04(15) . . . . ?
C2 C1 C20 C19 -118.92(15) . . . . ?
C2 C1 C20 C25 0.89(19) . . . . ?
C2 C1 C20 C26 119.90(15) . . . . ?
C2 C3 C4 N1 -0.11(14) . . . . ?
C2 C3 C4 C5 -176.22(12) . . . . ?
C3 C4 C5 C6 74.26(16) . . . . ?
C3 C4 C5 C21 -43.90(18) . . . . ?
C3 C4 C5 C27 -167.48(12) . . . . ?
C4 N1 C1 C2 -0.12(14) . . . . ?
C4 N1 C1 C20 -179.38(10) . . . . ?
C4 C5 C6 N2 -1.67(16) . . . . ?
C4 C5 C6 C7 171.36(13) . . . . ?
C4 C5 C27 C28 -73.42(14) . . . . ?
C4 C5 C27 C32 110.31(13) . . . . ?
C5 C6 C7 C8 -173.32(12) . . . . ?
C5 C27 C28 C29 -175.40(11) . . . . ?
C5 C27 C32 C31 173.79(12) . . . . ?
C6 N2 C9 C8 0.74(14) . . . . ?
C6 N2 C9 C10 179.28(10) . . . . ?
C6 C5 C27 C28 46.51(14) . . . . ?
C6 C5 C27 C32 -129.76(13) . . . . ?
C6 C7 C8 C9 -0.13(15) . . . . ?
C7 C8 C9 N2 -0.36(14) . . . . ?
C7 C8 C9 C10 -178.70(12) . . . . ?
C8 C9 C10 C11 -140.82(14) . . . . ?
C8 C9 C10 C22 98.78(17) . . . . ?
C8 C9 C10 C23 -20.48(19) . . . . ?
C9 N2 C6 C5 173.57(11) . . . . ?
C9 N2 C6 C7 -0.82(14) . . . . ?
C9 C10 C11 N3 48.74(15) . . . . ?
C9 C10 C11 C12 -136.37(14) . . . . ?
C10 C11 C12 C13 -175.03(13) . . . . ?
C11 N3 C14 C13 0.88(14) . . . . ?
C11 N3 C14 C15 178.94(10) . . . . ?
C11 C12 C13 C14 0.13(15) . . . . ?
C12 C13 C14 N3 -0.60(14) . . . . ?
C12 C13 C14 C15 -178.41(12) . . . . ?
C13 C14 C15 C16 81.17(16) . . . . ?
C13 C14 C15 C24 -37.30(17) . . . . ?
C13 C14 C15 C44 -157.09(13) . . . . ?
C14 N3 C11 C10 175.28(10) . . . . ?
C14 N3 C11 C12 -0.80(14) . . . . ?
C14 C15 C16 N4 17.72(15) . . . . ?
C14 C15 C16 C17 -171.37(12) . . . . ?
C14 C15 C44 C43 63.41(13) . . . . ?
C14 C15 C44 C45 -115.83(12) . . . . ?
C15 C16 C17 C18 -171.51(12) . . . . ?
C15 C44 C45 C46 -178.28(11) . . . . ?
C16 N4 C19 C18 -0.62(14) . . . . ?
C16 N4 C19 C20 172.68(11) . . . . ?
C16 C15 C44 C43 -174.59(10) . . . . ?
C16 C15 C44 C45 6.17(15) . . . . ?
C16 C17 C18 C19 -0.91(15) . . . . ?
C17 C18 C19 N4 0.93(14) . . . . ?
C17 C18 C19 C20 -171.60(12) . . . . ?
C18 C19 C20 C1 -159.71(13) . . . . ?
C18 C19 C20 C25 80.43(17) . . . . ?
C18 C19 C20 C26 -38.05(18) . . . . ?
C19 N4 C16 C15 172.77(10) . . . . ?
C19 N4 C16 C17 0.06(13) . . . . ?
C20 C1 C2 C3 179.20(12) . . . . ?
C21 C5 C6 N2 116.21(13) . . . . ?
C21 C5 C6 C7 -70.77(17) . . . . ?
C21 C5 C27 C28 165.32(11) . . . . ?
C21 C5 C27 C32 -10.96(17) . . . . ?
C22 C10 C11 N3 169.54(11) . . . . ?
C22 C10 C11 C12 -15.57(19) . . . . ?
C23 C10 C11 N3 -71.15(15) . . . . ?
C23 C10 C11 C12 103.75(17) . . . . ?
C24 C15 C16 N4 137.01(11) . . . . ?
C24 C15 C16 C17 -52.08(16) . . . . ?
C24 C15 C44 C43 -56.01(14) . . . . ?
C24 C15 C44 C45 124.74(12) . . . . ?
C27 C5 C6 N2 -122.71(12) . . . . ?
C27 C5 C6 C7 50.32(17) . . . . ?
C27 C28 C29 C30 1.61(18) . . . . ?
C28 C27 C32 C31 -2.6(2) . . . . ?
C28 C29 C30 O1 175.89(11) . . . . ?
C28 C29 C30 C31 -2.87(18) . . . . ?
C29 C30 C31 C32 1.4(2) . . . . ?
C30 O1 C33 C34 -73.82(14) . . . . ?
C30 C31 C32 C27 1.4(2) . . . . ?
C32 C27 C28 C29 1.10(18) . . . . ?
C33 O1 C30 C29 13.53(18) . . . . ?
C33 O1 C30 C31 -167.68(12) . . . . ?
C33 C34 C35 C36 -175.88(11) . . . . ?
C33 C34 C39 C38 177.67(12) . . . . ?
C34 C35 C36 C37 -2.38(18) . . . . ?
C34 C35 C36 C40 176.11(11) . . . . ?
C35 C34 C39 C38 -0.94(18) . . . . ?
C35 C36 C37 C38 0.18(18) . . . . ?
C35 C36 C40 O2 -118.37(13) . . . . ?
C36 C37 C38 C39 1.60(19) . . . . ?
C37 C36 C40 O2 60.11(15) . . . . ?
C37 C38 C39 C34 -1.22(19) . . . . ?
C39 C34 C35 C36 2.76(18) . . . . ?
C40 O2 C41 C42 165.53(10) . . . . ?
C40 O2 C41 C46 -14.35(17) . . . . ?
C40 C36 C37 C38 -178.34(11) . . . . ?
C41 O2 C40 C36 84.76(13) . . . . ?
C41 C42 C43 C44 -0.43(17) . . . . ?
C42 C41 C46 C45 -1.23(17) . . . . ?
C42 C43 C44 C15 178.98(10) . . . . ?
C42 C43 C44 C45 -1.73(16) . . . . ?
C43 C44 C45 C46 2.45(16) . . . . ?
C44 C15 C16 N4 -103.24(12) . . . . ?
C44 C15 C16 C17 67.67(16) . . . . ?
C44 C45 C46 C41 -1.02(18) . . . . ?
C46 C41 C42 C43 1.93(17) . . . . ?

_olex2_date_sample_data_collection 2020-08-05
_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.770
