# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_lf_om_114_1
_audit_block_doi                 10.5517/ccdc.csd.cc2m9pf2
_database_code_depnum_ccdc_archive 'CCDC 2422384'
loop_
_audit_author_name
_audit_author_address
'NATTAMAI BHUVANESH'
;TAMU
United States of America
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2023-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H66 N4 O6'
_chemical_formula_sum            'C52 H66 N4 O6'
_chemical_formula_weight         843.08
_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 0.0181 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      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                   8.8015(5)
_cell_length_b                   10.0668(6)
_cell_length_c                   14.3282(9)
_cell_angle_alpha                95.636(2)
_cell_angle_beta                 106.278(2)
_cell_angle_gamma                102.116(2)
_cell_volume                     1174.69(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.01
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0985 before and 0.0437 after correction.
 
For component 2:
 wR2(int) was 0.1537 before and 0.0515 after correction.
 The Ratio of minimum to maximum transmission is 0.86.

Final HKLF 4 output contains 40275 reflections, Rint = 0.0452
 (33386 with I > 3sig(I), Rint = 0.0450)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0580
1.00 0.00 0.00 0.0720
0.00 -1.00 1.00 0.0620
0.00 1.00 -1.00 0.0820
0.00 -1.00 -1.00 0.1970
0.00 1.00 1.00 0.2790
5.00 1.00 2.00 0.1010

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8409
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.189
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Venture (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                8121
_reflns_number_total             8409
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.058
_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)+(0.0522P)²+0.4667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          
;
Several crystals were tried and found all of them were twinned/cracked. 
The best among them were used for final data collection. 
Data was integrated including both the components of the twin. TWINABS 
was used for absorption correction as well as to generate the hkl files:
hklf4 with non-overlapping peaks and hklf5 with all the reflections of 
major twin component. While the former was used for structure solution 
the latter was used for final least squares refinement.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.844(2)
 0.156(2)
2. 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
3.a Ternary CH refined with riding coordinates:
 C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_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
O1 O 0.81838(11) 0.37189(9) 0.42685(6) 0.0179(2) Uani 1 1 d . . . . .
O2 O 0.60777(13) 0.29688(10) 0.20621(7) 0.0252(2) Uani 1 1 d . . . . .
O3 O 0.49200(11) 0.19966(9) 0.31462(7) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.52670(13) 0.42733(11) 0.31714(7) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.35206(13) 0.56190(11) 0.31813(8) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.62012(15) 0.41759(12) 0.50103(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.52975(15) 0.45686(12) 0.41571(9) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.41912(15) 0.53953(12) 0.41392(9) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.41533(15) 0.49408(13) 0.26292(9) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.37216(16) 0.48499(13) 0.15261(9) 0.0195(3) Uani 1 1 d . . . . .
H5 H 0.409296 0.405740 0.126746 0.023 Uiso 1 1 calc R U . . .
C6 C 0.46256(18) 0.61605(15) 0.12471(10) 0.0247(3) Uani 1 1 d . . . . .
H6A H 0.425206 0.608990 0.052070 0.030 Uiso 1 1 calc R U . . .
H6B H 0.432376 0.696553 0.153192 0.030 Uiso 1 1 calc R U . . .
C7 C 0.64841(18) 0.64128(16) 0.15997(11) 0.0293(3) Uani 1 1 d . . . . .
H7A H 0.688057 0.667133 0.232692 0.035 Uiso 1 1 calc R U . . .
H7B H 0.677835 0.554426 0.142880 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7349(2) 0.75381(16) 0.11546(11) 0.0311(3) Uani 1 1 d . . . . .
H8A H 0.698760 0.726200 0.042900 0.037 Uiso 1 1 calc R U . . .
H8B H 0.701998 0.839739 0.130211 0.037 Uiso 1 1 calc R U . . .
C9 C 0.9199(2) 0.7825(2) 0.15387(13) 0.0430(4) Uani 1 1 d . . . . .
H9A H 0.968235 0.849519 0.118513 0.064 Uiso 1 1 calc R U . . .
H9B H 0.953120 0.696651 0.143374 0.064 Uiso 1 1 calc R U . . .
H9C H 0.957661 0.819847 0.224508 0.064 Uiso 1 1 calc R U . . .
C10 C 0.18625(17) 0.45329(14) 0.10695(9) 0.0225(3) Uani 1 1 d . . . . .
H10A H 0.144008 0.521497 0.140287 0.027 Uiso 1 1 calc R U . . .
H10B H 0.159743 0.462632 0.036424 0.027 Uiso 1 1 calc R U . . .
C11 C 0.10143(17) 0.30862(15) 0.11573(10) 0.0240(3) Uani 1 1 d . . . . .
H11A H 0.138734 0.240776 0.078470 0.029 Uiso 1 1 calc R U . . .
H11B H 0.135564 0.297497 0.185887 0.029 Uiso 1 1 calc R U . . .
C12 C -0.08413(18) 0.27600(17) 0.07800(11) 0.0323(3) Uani 1 1 d . . . . .
H12A H -0.122923 0.339072 0.118151 0.039 Uiso 1 1 calc R U . . .
H12B H -0.119123 0.291976 0.008972 0.039 Uiso 1 1 calc R U . . .
C13 C -0.1617(2) 0.1279(2) 0.08247(13) 0.0425(4) Uani 1 1 d . . . . .
H13A H -0.128261 0.065138 0.039964 0.064 Uiso 1 1 calc R U . . .
H13B H -0.280989 0.111806 0.059774 0.064 Uiso 1 1 calc R U . . .
H13C H -0.126046 0.111317 0.150544 0.064 Uiso 1 1 calc R U . . .
C14 C 0.75530(15) 0.35462(12) 0.50477(9) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.84211(16) 0.28861(13) 0.56989(9) 0.0190(3) Uani 1 1 d . . . . .
H15 H 0.823743 0.266738 0.629459 0.023 Uiso 1 1 calc R U . . .
C16 C 0.96763(16) 0.25796(13) 0.53140(9) 0.0191(3) Uani 1 1 d . . . . .
C17 C 0.94815(15) 0.31229(13) 0.44416(9) 0.0176(3) Uani 1 1 d . . . . .
C18 C 1.09175(17) 0.18873(15) 0.55913(11) 0.0263(3) Uani 1 1 d . . . . .
H18 H 1.108660 0.149485 0.617708 0.032 Uiso 1 1 calc R U . . .
C19 C 1.18908(17) 0.17903(15) 0.49894(11) 0.0282(3) Uani 1 1 d . . . . .
H19 H 1.273831 0.132702 0.517045 0.034 Uiso 1 1 calc R U . . .
C20 C 1.16581(17) 0.23563(15) 0.41229(11) 0.0255(3) Uani 1 1 d . . . . .
H20 H 1.234876 0.226979 0.372808 0.031 Uiso 1 1 calc R U . . .
C21 C 1.04341(17) 0.30436(14) 0.38284(10) 0.0225(3) Uani 1 1 d . . . . .
H21 H 1.026341 0.343443 0.324190 0.027 Uiso 1 1 calc R U . . .
C22 C 0.55128(15) 0.30222(13) 0.27289(9) 0.0179(3) Uani 1 1 d . . . . .
C23 C 0.48720(17) 0.05442(13) 0.27802(10) 0.0232(3) Uani 1 1 d . . . . .
C24 C 0.3874(2) 0.01680(16) 0.16902(12) 0.0372(4) Uani 1 1 d . . . . .
H24A H 0.368075 -0.082386 0.147376 0.056 Uiso 1 1 calc R U . . .
H24B H 0.447514 0.067802 0.130200 0.056 Uiso 1 1 calc R U . . .
H24C H 0.282380 0.040816 0.159494 0.056 Uiso 1 1 calc R U . . .
C25 C 0.4014(2) -0.02513(16) 0.34053(14) 0.0384(4) Uani 1 1 d . . . . .
H25A H 0.462200 0.008369 0.410423 0.058 Uiso 1 1 calc R U . . .
H25B H 0.395887 -0.123315 0.324664 0.058 Uiso 1 1 calc R U . . .
H25C H 0.290539 -0.012079 0.327070 0.058 Uiso 1 1 calc R U . . .
C26 C 0.65860(18) 0.03676(14) 0.29708(11) 0.0260(3) Uani 1 1 d . . . . .
H26A H 0.713352 0.092049 0.257773 0.039 Uiso 1 1 calc R U . . .
H26B H 0.654484 -0.060580 0.278613 0.039 Uiso 1 1 calc R U . . .
H26C H 0.719374 0.067344 0.367257 0.039 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 C14 1.3893(15) . ?
O1 C17 1.3726(15) . ?
O2 C22 1.1959(16) . ?
O3 C22 1.3288(16) . ?
O3 C23 1.4919(15) . ?
N1 C2 1.4059(16) . ?
N1 C4 1.4029(16) . ?
N1 C22 1.4386(16) . ?
N2 C3 1.3946(16) . ?
N2 C4 1.3048(17) . ?
C1 C2 1.4019(17) . ?
C1 C3 1.4093(17) 2_666 ?
C1 C14 1.4519(17) . ?
C2 C3 1.4042(17) . ?
C4 C5 1.5071(17) . ?
C5 H5 1.0000 . ?
C5 C6 1.5411(18) . ?
C5 C10 1.5320(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5253(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3532(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.4391(18) . ?
C16 C17 1.3945(18) . ?
C16 C18 1.4027(18) . ?
C17 C21 1.3816(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C23 C24 1.526(2) . ?
C23 C25 1.510(2) . ?
C23 C26 1.508(2) . ?
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 . ?

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
C17 O1 C14 106.13(10) . . ?
C22 O3 C23 120.69(10) . . ?
C2 N1 C22 124.94(10) . . ?
C4 N1 C2 105.98(10) . . ?
C4 N1 C22 120.91(10) . . ?
C4 N2 C3 105.99(10) . . ?
C2 C1 C3 113.44(11) . 2_666 ?
C2 C1 C14 123.57(11) . . ?
C3 C1 C14 122.54(11) 2_666 . ?
C1 C2 N1 130.42(12) . . ?
C1 C2 C3 124.54(11) . . ?
C3 C2 N1 105.04(11) . . ?
N2 C3 C1 127.69(11) . 2_666 ?
N2 C3 C2 110.33(11) . . ?
C2 C3 C1 121.86(11) . 2_666 ?
N1 C4 C5 123.08(11) . . ?
N2 C4 N1 112.65(11) . . ?
N2 C4 C5 124.25(11) . . ?
C4 C5 H5 107.6 . . ?
C4 C5 C6 111.21(11) . . ?
C4 C5 C10 109.70(10) . . ?
C6 C5 H5 107.6 . . ?
C10 C5 H5 107.6 . . ?
C10 C5 C6 112.94(11) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.92(11) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.43(12) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.23(14) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
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 109.2 . . ?
C5 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C5 112.25(11) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.18(12) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 111.88(14) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 C1 113.82(10) . . ?
C15 C14 O1 111.15(11) . . ?
C15 C14 C1 134.90(12) . . ?
C14 C15 H15 126.6 . . ?
C14 C15 C16 106.70(11) . . ?
C16 C15 H15 126.6 . . ?
C17 C16 C15 105.77(11) . . ?
C17 C16 C18 118.08(12) . . ?
C18 C16 C15 136.14(13) . . ?
O1 C17 C16 110.23(11) . . ?
O1 C17 C21 124.91(12) . . ?
C21 C17 C16 124.84(12) . . ?
C16 C18 H18 120.8 . . ?
C19 C18 C16 118.34(13) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.71(13) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.19(13) . . ?
C21 C20 H20 119.4 . . ?
C17 C21 C20 115.84(13) . . ?
C17 C21 H21 122.1 . . ?
C20 C21 H21 122.1 . . ?
O2 C22 O3 128.53(12) . . ?
O2 C22 N1 123.11(12) . . ?
O3 C22 N1 108.23(10) . . ?
O3 C23 C24 109.11(11) . . ?
O3 C23 C25 102.34(11) . . ?
O3 C23 C26 110.00(11) . . ?
C25 C23 C24 111.36(14) . . ?
C26 C23 C24 112.68(13) . . ?
C26 C23 C25 110.85(12) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C14 C15 C16 -1.30(14) . . . . ?
O1 C17 C21 C20 -177.95(11) . . . . ?
N1 C2 C3 N2 -0.84(13) . . . . ?
N1 C2 C3 C1 175.46(11) . . . 2_666 ?
N1 C4 C5 C6 -101.61(14) . . . . ?
N1 C4 C5 C10 132.72(12) . . . . ?
N2 C4 C5 C6 79.72(16) . . . . ?
N2 C4 C5 C10 -45.95(17) . . . . ?
C1 C2 C3 N2 178.77(11) . . . . ?
C1 C2 C3 C1 -4.9(2) . . . 2_666 ?
C1 C14 C15 C16 -176.81(13) . . . . ?
C2 N1 C4 N2 0.67(14) . . . . ?
C2 N1 C4 C5 -178.14(11) . . . . ?
C2 N1 C22 O2 -151.12(13) . . . . ?
C2 N1 C22 O3 32.69(16) . . . . ?
C2 C1 C14 O1 17.54(17) . . . . ?
C2 C1 C14 C15 -167.04(14) . . . . ?
C3 N2 C4 N1 -1.17(14) . . . . ?
C3 N2 C4 C5 177.62(11) . . . . ?
C3 C1 C2 N1 -175.93(12) 2_666 . . . ?
C3 C1 C2 C3 4.57(19) 2_666 . . . ?
C3 C1 C14 O1 -154.34(11) 2_666 . . . ?
C3 C1 C14 C15 21.1(2) 2_666 . . . ?
C4 N1 C2 C1 -179.44(13) . . . . ?
C4 N1 C2 C3 0.13(13) . . . . ?
C4 N1 C22 O2 64.82(17) . . . . ?
C4 N1 C22 O3 -111.38(12) . . . . ?
C4 N2 C3 C1 -174.78(12) . . . 2_666 ?
C4 N2 C3 C2 1.25(14) . . . . ?
C4 C5 C6 C7 62.45(15) . . . . ?
C4 C5 C10 C11 -68.07(14) . . . . ?
C5 C6 C7 C8 168.72(12) . . . . ?
C5 C10 C11 C12 175.86(11) . . . . ?
C6 C5 C10 C11 167.26(11) . . . . ?
C6 C7 C8 C9 177.69(13) . . . . ?
C10 C5 C6 C7 -173.70(11) . . . . ?
C10 C11 C12 C13 176.35(12) . . . . ?
C14 O1 C17 C16 0.02(14) . . . . ?
C14 O1 C17 C21 178.61(12) . . . . ?
C14 C1 C2 N1 11.5(2) . . . . ?
C14 C1 C2 C3 -167.97(12) . . . . ?
C14 C15 C16 C17 1.25(14) . . . . ?
C14 C15 C16 C18 -177.10(15) . . . . ?
C15 C16 C17 O1 -0.78(14) . . . . ?
C15 C16 C17 C21 -179.37(12) . . . . ?
C15 C16 C18 C19 178.73(15) . . . . ?
C16 C17 C21 C20 0.4(2) . . . . ?
C16 C18 C19 C20 -0.2(2) . . . . ?
C17 O1 C14 C1 177.35(10) . . . . ?
C17 O1 C14 C15 0.82(14) . . . . ?
C17 C16 C18 C19 0.5(2) . . . . ?
C18 C16 C17 O1 177.93(11) . . . . ?
C18 C16 C17 C21 -0.7(2) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C17 -0.1(2) . . . . ?
C22 O3 C23 C24 -58.04(16) . . . . ?
C22 O3 C23 C25 -176.09(12) . . . . ?
C22 O3 C23 C26 66.04(15) . . . . ?
C22 N1 C2 C1 32.1(2) . . . . ?
C22 N1 C2 C3 -148.28(12) . . . . ?
C22 N1 C4 N2 150.64(11) . . . . ?
C22 N1 C4 C5 -28.17(18) . . . . ?
C23 O3 C22 O2 -1.1(2) . . . . ?
C23 O3 C22 N1 174.84(10) . . . . ?

_olex2_submission_original_sample_id LFB_OM_230421_V_114_1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.844(2)
2 0.156(2)

_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_fang_2023_5_16b
_audit_block_doi                 10.5517/ccdc.csd.cc2m9pg3
_database_code_depnum_ccdc_archive 'CCDC 2422385'
loop_
_audit_author_name
_audit_author_address
'NATTAMAI BHUVANESH'
;TAMU
United States of America
;
_audit_update_record             
;
2025-02-08 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H25 N2 O)'
_chemical_formula_sum            'C42 H50 N4 O2'
_chemical_formula_weight         642.86
_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                   10.857(2)
_cell_length_b                   11.932(2)
_cell_length_c                   15.144(3)
_cell_angle_alpha                80.941(3)
_cell_angle_beta                 75.286(3)
_cell_angle_gamma                69.353(3)
_cell_volume                     1770.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.590
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8179.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            60444
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon 2 three circle  microsource'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7108
_reflns_number_total             8190
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8190
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.063
_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)+(0.1102P)²+1.4986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2106
_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. Rigid bond restraints
 C18_1, C19_1, C20_1, C21_1
 C18_2, C19_2, C20_2, C21_2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C18_1 \\sim C19_1 \\sim C20_1 \\sim C21_1 \\sim C18_2 \\sim C19_2 \\sim C20_2
\\sim C21_2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
4. Same fragment restrains
{C18_2, C19_2, C20_2, C21_2}
as
{C18_1, C19_1, C20_1, C21_1} sigma for 1-2: 0.01 1-3: 0.04
5. Others
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17A(H17A), C17B(H17B)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,H16D), C18A(H18A,H18B), C19A(H19A,
 H19B), C20A(H20A,H20B), C14B(H14A,H14B), C15B(H15A,H15B), C16B(H16A,H16B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B)
6.c Aromatic/amide H refined with riding coordinates:
 N2A(H2A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), N2B(H2B),
 C6B(H6B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B)
6.d Idealised Me refined as rotating group:
 C13A(H13D,H13E,H13F), C21A(H21A,H21B,H21C), C13B(H13A,H13B,H13C), C21(H21A,
 H21B,H21C), C21(H21A,H21B,H21C)
;
_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
O1A O 0.22521(12) 0.66324(11) 0.87041(8) 0.0218(3) Uani 1 1 d . . . . .
N1A N 0.61979(16) 0.30290(14) 0.89771(11) 0.0234(3) Uani 1 1 d . . . . .
N2A N 0.44828(16) 0.44584(14) 0.84857(10) 0.0221(3) Uani 1 1 d . . . . .
H2A H 0.389218 0.483014 0.814240 0.027 Uiso 1 1 calc R U . . .
C1A C 0.45890(17) 0.48718(15) 0.92561(11) 0.0185(3) Uani 1 1 d . . . . .
C2A C 0.56807(17) 0.39553(15) 0.95537(11) 0.0184(3) Uani 1 1 d . . . . .
C3A C 0.5459(2) 0.33710(17) 0.83550(13) 0.0256(4) Uani 1 1 d . . . . .
C4A C 0.38718(17) 0.59455(15) 0.96763(11) 0.0179(3) Uani 1 1 d . . . . .
C5A C 0.28047(17) 0.69116(16) 0.93447(11) 0.0191(3) Uani 1 1 d . . . . .
C6A C 0.22367(18) 0.80806(16) 0.95177(12) 0.0229(4) Uani 1 1 d . . . . .
H6A H 0.244656 0.847546 0.992923 0.027 Uiso 1 1 calc R U . . .
C7A C 0.12559(18) 0.86131(17) 0.89618(13) 0.0251(4) Uani 1 1 d . . . . .
C8A C 0.0361(2) 0.97679(19) 0.88160(16) 0.0352(5) Uani 1 1 d . . . . .
H8A H 0.032856 1.042203 0.911691 0.042 Uiso 1 1 calc R U . . .
C9A C -0.0478(2) 0.9927(2) 0.82179(18) 0.0416(6) Uani 1 1 d . . . . .
H9A H -0.109393 1.070385 0.811233 0.050 Uiso 1 1 calc R U . . .
C10A C -0.0439(2) 0.8986(2) 0.77720(16) 0.0395(5) Uani 1 1 d . . . . .
H10A H -0.103852 0.913078 0.737439 0.047 Uiso 1 1 calc R U . . .
C11A C 0.0456(2) 0.7828(2) 0.78903(14) 0.0313(4) Uani 1 1 d . . . . .
H11A H 0.049018 0.717778 0.758340 0.038 Uiso 1 1 calc R U . . .
C12A C 0.12903(18) 0.76885(17) 0.84850(12) 0.0243(4) Uani 1 1 d . . . . .
C13A C 0.8477(3) 0.5452(3) 0.6007(2) 0.0625(8) Uani 1 1 d . . . . .
H13D H 0.922682 0.553925 0.551309 0.094 Uiso 1 1 calc R U . . .
H13E H 0.866600 0.549407 0.659819 0.094 Uiso 1 1 calc R U . . .
H13F H 0.764598 0.609908 0.592610 0.094 Uiso 1 1 calc R U . . .
C14A C 0.8308(3) 0.4248(3) 0.59839(17) 0.0486(6) Uani 1 1 d . . . . .
H14C H 0.914659 0.359576 0.606900 0.058 Uiso 1 1 calc R U . . .
H14D H 0.815302 0.419463 0.537762 0.058 Uiso 1 1 calc R U . . .
C15A C 0.7127(3) 0.4081(2) 0.67311(16) 0.0424(6) Uani 1 1 d . . . . .
H15C H 0.722350 0.425824 0.732216 0.051 Uiso 1 1 calc R U . . .
H15D H 0.628145 0.467573 0.659413 0.051 Uiso 1 1 calc R U . . .
C16A C 0.6998(3) 0.2834(2) 0.68399(16) 0.0432(6) Uani 1 1 d . . . . .
H16C H 0.779623 0.224980 0.704762 0.052 Uiso 1 1 calc R U . . .
H16D H 0.700574 0.261806 0.623320 0.052 Uiso 1 1 calc R U . . .
C17A C 0.5691(2) 0.2710(2) 0.75332(15) 0.0373(5) Uani 1 1 d . . . . .
H17A H 0.491139 0.311597 0.722977 0.045 Uiso 1 1 calc R U . . .
C18A C 0.5760(3) 0.1414(2) 0.77818(19) 0.0455(6) Uani 1 1 d . . . . .
H18A H 0.642594 0.103721 0.817270 0.055 Uiso 1 1 calc R U . . .
H18B H 0.609420 0.098790 0.721353 0.055 Uiso 1 1 calc R U . . .
C19A C 0.4434(3) 0.1236(3) 0.8278(2) 0.0521(7) Uani 1 1 d . . . . .
H19A H 0.375683 0.167422 0.790543 0.063 Uiso 1 1 calc R U . . .
H19B H 0.455392 0.037103 0.829613 0.063 Uiso 1 1 calc R U . . .
C20A C 0.3855(3) 0.1620(3) 0.9239(2) 0.0572(7) Uani 1 1 d . . . . .
H20A H 0.355757 0.250735 0.921688 0.069 Uiso 1 1 calc R U . . .
H20B H 0.457375 0.130059 0.959289 0.069 Uiso 1 1 calc R U . . .
C21A C 0.2659(4) 0.1195(3) 0.9742(3) 0.0693(9) Uani 1 1 d . . . . .
H21A H 0.191073 0.156456 0.942621 0.104 Uiso 1 1 calc R U . . .
H21B H 0.236908 0.143108 1.037245 0.104 Uiso 1 1 calc R U . . .
H21C H 0.293380 0.031901 0.974693 0.104 Uiso 1 1 calc R U . . .
O1B O 0.23640(14) 0.48721(15) 0.71434(9) 0.0336(4) Uani 1 1 d . . . . .
N1B N 0.51882(19) 0.7167(2) 0.52280(12) 0.0401(5) Uani 1 1 d . . . . .
N2B N 0.36023(19) 0.6619(2) 0.62682(12) 0.0384(5) Uani 1 1 d . . . . .
H2B H 0.293917 0.665203 0.674998 0.046 Uiso 1 1 calc R U . . .
C1B C 0.4202(2) 0.5701(3) 0.56896(13) 0.0368(5) Uani 1 1 d . . . . .
C2B C 0.5204(2) 0.6070(3) 0.50371(13) 0.0375(5) Uani 1 1 d . . . . .
C3B C 0.4220(2) 0.7470(3) 0.59609(14) 0.0405(6) Uani 1 1 d . . . . .
C4B C 0.3955(2) 0.4636(2) 0.56845(13) 0.0369(5) Uani 1 1 d . . . . .
C5B C 0.2927(2) 0.4253(2) 0.63477(13) 0.0346(5) Uani 1 1 d . . . . .
C6B C 0.2396(2) 0.3388(2) 0.63592(13) 0.0365(5) Uani 1 1 d . . . . .
H6B H 0.262776 0.284870 0.589870 0.044 Uiso 1 1 calc R U . . .
C7B C 0.1410(2) 0.3437(2) 0.72023(13) 0.0320(5) Uani 1 1 d . . . . .
C8B C 0.0513(2) 0.2804(2) 0.76059(15) 0.0363(5) Uani 1 1 d . . . . .
H8B H 0.047873 0.217279 0.731151 0.044 Uiso 1 1 calc R U . . .
C9B C -0.0322(2) 0.3129(2) 0.84489(16) 0.0377(5) Uani 1 1 d . . . . .
H9B H -0.095618 0.272829 0.872720 0.045 Uiso 1 1 calc R U . . .
C10B C -0.0249(2) 0.4027(2) 0.88937(15) 0.0383(5) Uani 1 1 d . . . . .
H10B H -0.082461 0.421358 0.947650 0.046 Uiso 1 1 calc R U . . .
C11B C 0.0640(2) 0.4664(2) 0.85132(15) 0.0362(5) Uani 1 1 d . . . . .
H11B H 0.069971 0.527506 0.881759 0.043 Uiso 1 1 calc R U . . .
C12B C 0.1431(2) 0.4343(2) 0.76602(13) 0.0311(4) Uani 1 1 d . . . . .
C13B C 0.7051(3) 0.6802(3) 0.8562(2) 0.0535(7) Uani 1 1 d . . . . .
H13A H 0.719367 0.600699 0.837711 0.080 Uiso 1 1 calc R U . . .
H13B H 0.633758 0.696846 0.911752 0.080 Uiso 1 1 calc R U . . .
H13C H 0.788811 0.681977 0.868417 0.080 Uiso 1 1 calc R U . . .
C14B C 0.6638(3) 0.7752(2) 0.77955(19) 0.0445(6) Uani 1 1 d . . . . .
H14A H 0.644651 0.855551 0.800200 0.053 Uiso 1 1 calc R U . . .
H14B H 0.740238 0.762847 0.725878 0.053 Uiso 1 1 calc R U . . .
C15B C 0.5422(2) 0.7731(2) 0.75063(15) 0.0364(5) Uani 1 1 d . . . . .
H15A H 0.466262 0.784795 0.804599 0.044 Uiso 1 1 calc R U . . .
H15B H 0.561794 0.692641 0.730038 0.044 Uiso 1 1 calc R U . . .
C16B C 0.4980(3) 0.8680(2) 0.67393(17) 0.0418(5) Uani 1 1 d . . . . .
H16A H 0.472335 0.948554 0.696084 0.050 Uiso 1 1 calc R U . . .
H16B H 0.575816 0.859846 0.621497 0.050 Uiso 1 1 calc R U . . .
C17B C 0.3817(3) 0.8605(3) 0.64059(16) 0.0457(6) Uani 1 1 d . . . . .
H17B H 0.306489 0.860478 0.694802 0.055 Uiso 1 1 calc R U . A 1
C18_1 C 0.3241(5) 0.9515(5) 0.5673(3) 0.0340(11) Uani 0.531(6) 1 d D U P B 1
H18A_1 H 0.292754 1.032142 0.590588 0.041 Uiso 0.531(6) 1 calc R U P B 1
H18B_1 H 0.398795 0.949787 0.513462 0.041 Uiso 0.531(6) 1 calc R U P B 1
C19_1 C 0.2096(4) 0.9389(4) 0.5342(3) 0.0346(10) Uani 0.531(6) 1 d D U P B 1
H19A_1 H 0.131679 0.946164 0.586501 0.042 Uiso 0.531(6) 1 calc R U P B 1
H19B_1 H 0.238095 0.857354 0.512966 0.042 Uiso 0.531(6) 1 calc R U P B 1
C20_1 C 0.1640(5) 1.0307(4) 0.4570(3) 0.0381(11) Uani 0.531(6) 1 d D U P B 1
H20A_1 H 0.243948 1.029197 0.407396 0.046 Uiso 0.531(6) 1 calc R U P B 1
H20B_1 H 0.102604 1.005859 0.431906 0.046 Uiso 0.531(6) 1 calc R U P B 1
C21_1 C 0.0941(8) 1.1565(5) 0.4835(5) 0.0562(16) Uani 0.531(6) 1 d D U P B 1
H21A_1 H 0.054638 1.206402 0.433258 0.084 Uiso 0.531(6) 1 calc R U P B 1
H21B_1 H 0.159069 1.188213 0.496457 0.084 Uiso 0.531(6) 1 calc R U P B 1
H21C_1 H 0.022564 1.157737 0.538340 0.084 Uiso 0.531(6) 1 calc R U P B 1
C18_2 C 0.3314(7) 0.9900(6) 0.5847(6) 0.0486(15) Uani 0.469(6) 1 d D U P B 2
H18A_2 H 0.313312 1.054291 0.625102 0.058 Uiso 0.469(6) 1 calc R U P B 2
H18B_2 H 0.404364 0.996976 0.531775 0.058 Uiso 0.469(6) 1 calc R U P B 2
C19_2 C 0.2073(6) 1.0081(5) 0.5513(4) 0.0458(13) Uani 0.469(6) 1 d D U P B 2
H19A_2 H 0.135460 1.000710 0.604872 0.055 Uiso 0.469(6) 1 calc R U P B 2
H19B_2 H 0.226203 0.942192 0.512320 0.055 Uiso 0.469(6) 1 calc R U P B 2
C20_2 C 0.1537(8) 1.1256(7) 0.4977(6) 0.0626(17) Uani 0.469(6) 1 d D U P B 2
H20A_2 H 0.134437 1.190821 0.537382 0.075 Uiso 0.469(6) 1 calc R U P B 2
H20B_2 H 0.227099 1.133149 0.445245 0.075 Uiso 0.469(6) 1 calc R U P B 2
C21_2 C 0.0314(9) 1.1483(7) 0.4610(5) 0.0670(19) Uani 0.469(6) 1 d D U P B 2
H21A_2 H 0.049973 1.088907 0.417272 0.100 Uiso 0.469(6) 1 calc R U P B 2
H21B_2 H 0.007052 1.229154 0.430039 0.100 Uiso 0.469(6) 1 calc R U P B 2
H21C_2 H -0.043425 1.141882 0.511498 0.100 Uiso 0.469(6) 1 calc R U 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
O1A C5A 1.397(2) . ?
O1A C12A 1.380(2) . ?
N1A C2A 1.385(2) . ?
N1A C3A 1.315(2) . ?
N2A H2A 0.8800 . ?
N2A C1A 1.381(2) . ?
N2A C3A 1.360(2) . ?
C1A C2A 1.416(2) . ?
C1A C4A 1.398(2) . ?
C2A C4A 1.408(2) 2_667 ?
C3A C17A 1.498(3) . ?
C4A C5A 1.447(2) . ?
C5A C6A 1.349(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.434(3) . ?
C7A C8A 1.400(3) . ?
C7A C12A 1.396(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.389(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.383(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.396(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(3) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13A C14A 1.517(4) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.529(4) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.522(4) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.575(4) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.512(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.516(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.504(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.538(4) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
O1B C5B 1.400(3) . ?
O1B C12B 1.389(2) . ?
N1B C2B 1.378(3) . ?
N1B C3B 1.317(3) . ?
N2B H2B 0.8800 . ?
N2B C1B 1.379(3) . ?
N2B C3B 1.367(3) . ?
C1B C2B 1.417(3) . ?
C1B C4B 1.389(4) . ?
C2B C4B 1.407(3) 2_666 ?
C3B C17B 1.484(4) . ?
C4B C5B 1.453(3) . ?
C5B C6B 1.343(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.437(3) . ?
C7B C8B 1.401(3) . ?
C7B C12B 1.382(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.386(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.386(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.393(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.383(3) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C13B C14B 1.525(4) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.502(3) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.532(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.508(4) . ?
C17B H17B 1.0000 . ?
C17B C18_1 1.515(6) . ?
C17B C18_2 1.622(7) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C18_1 C19_1 1.515(6) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C19_1 C20_1 1.523(6) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C20_1 C21_1 1.492(6) . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C18_2 C19_2 1.492(7) . ?
C19_2 H19A_2 0.9900 . ?
C19_2 H19B_2 0.9900 . ?
C19_2 C20_2 1.506(8) . ?
C20_2 H20A_2 0.9900 . ?
C20_2 H20B_2 0.9900 . ?
C20_2 C21_2 1.490(8) . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 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
C12A O1A C5A 105.57(14) . . ?
C3A N1A C2A 104.83(15) . . ?
C1A N2A H2A 126.3 . . ?
C3A N2A H2A 126.3 . . ?
C3A N2A C1A 107.42(15) . . ?
N2A C1A C2A 104.31(15) . . ?
N2A C1A C4A 131.29(16) . . ?
C4A C1A C2A 124.36(16) . . ?
N1A C2A C1A 110.15(15) . . ?
N1A C2A C4A 128.11(16) . 2_667 ?
C4A C2A C1A 121.73(15) 2_667 . ?
N1A C3A N2A 113.29(16) . . ?
N1A C3A C17A 125.29(18) . . ?
N2A C3A C17A 121.26(17) . . ?
C1A C4A C2A 113.90(15) . 2_667 ?
C1A C4A C5A 124.49(16) . . ?
C2A C4A C5A 121.54(15) 2_667 . ?
O1A C5A C4A 116.53(15) . . ?
C6A C5A O1A 111.35(15) . . ?
C6A C5A C4A 132.09(17) . . ?
C5A C6A H6A 126.5 . . ?
C5A C6A C7A 106.91(17) . . ?
C7A C6A H6A 126.5 . . ?
C8A C7A C6A 135.2(2) . . ?
C12A C7A C6A 105.98(16) . . ?
C12A C7A C8A 118.86(19) . . ?
C7A C8A H8A 121.0 . . ?
C9A C8A C7A 117.9(2) . . ?
C9A C8A H8A 121.0 . . ?
C8A C9A H9A 119.1 . . ?
C10A C9A C8A 121.8(2) . . ?
C10A C9A H9A 119.1 . . ?
C9A C10A H10A 119.1 . . ?
C9A C10A C11A 121.8(2) . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A H11A 122.2 . . ?
C12A C11A C10A 115.6(2) . . ?
C12A C11A H11A 122.2 . . ?
O1A C12A C7A 110.17(16) . . ?
O1A C12A C11A 125.77(19) . . ?
C11A C12A C7A 124.06(18) . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C14A C13A H13D 109.5 . . ?
C14A C13A H13E 109.5 . . ?
C14A C13A H13F 109.5 . . ?
C13A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C13A C14A C15A 111.4(2) . . ?
H14C C14A H14D 108.0 . . ?
C15A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
C14A C15A H15C 108.5 . . ?
C14A C15A H15D 108.5 . . ?
H15C C15A H15D 107.5 . . ?
C16A C15A C14A 115.0(2) . . ?
C16A C15A H15C 108.5 . . ?
C16A C15A H15D 108.5 . . ?
C15A C16A H16C 108.6 . . ?
C15A C16A H16D 108.6 . . ?
C15A C16A C17A 114.59(19) . . ?
H16C C16A H16D 107.6 . . ?
C17A C16A H16C 108.6 . . ?
C17A C16A H16D 108.6 . . ?
C3A C17A C16A 108.57(19) . . ?
C3A C17A H17A 107.7 . . ?
C3A C17A C18A 112.5(2) . . ?
C16A C17A H17A 107.7 . . ?
C18A C17A C16A 112.39(19) . . ?
C18A C17A H17A 107.7 . . ?
C17A C18A H18A 108.5 . . ?
C17A C18A H18B 108.5 . . ?
C17A C18A C19A 114.9(2) . . ?
H18A C18A H18B 107.5 . . ?
C19A C18A H18A 108.5 . . ?
C19A C18A H18B 108.5 . . ?
C18A C19A H19A 107.8 . . ?
C18A C19A H19B 107.8 . . ?
H19A C19A H19B 107.2 . . ?
C20A C19A C18A 117.9(2) . . ?
C20A C19A H19A 107.8 . . ?
C20A C19A H19B 107.8 . . ?
C19A C20A H20A 108.8 . . ?
C19A C20A H20B 108.8 . . ?
C19A C20A C21A 113.8(3) . . ?
H20A C20A H20B 107.7 . . ?
C21A C20A H20A 108.8 . . ?
C21A C20A H20B 108.8 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C12B O1B C5B 105.12(17) . . ?
C3B N1B C2B 105.58(19) . . ?
C1B N2B H2B 126.1 . . ?
C3B N2B H2B 126.1 . . ?
C3B N2B C1B 107.90(18) . . ?
N2B C1B C2B 104.1(2) . . ?
N2B C1B C4B 131.55(18) . . ?
C4B C1B C2B 124.3(2) . . ?
N1B C2B C1B 110.1(2) . . ?
N1B C2B C4B 128.27(19) . 2_666 ?
C4B C2B C1B 121.6(2) 2_666 . ?
N1B C3B N2B 112.3(2) . . ?
N1B C3B C17B 124.7(2) . . ?
N2B C3B C17B 123.1(2) . . ?
C1B C4B C2B 114.07(18) . 2_666 ?
C1B C4B C5B 124.7(2) . . ?
C2B C4B C5B 121.2(2) 2_666 . ?
O1B C5B C4B 116.1(2) . . ?
C6B C5B O1B 111.52(17) . . ?
C6B C5B C4B 132.4(2) . . ?
C5B C6B H6B 126.6 . . ?
C5B C6B C7B 106.8(2) . . ?
C7B C6B H6B 126.6 . . ?
C8B C7B C6B 134.7(2) . . ?
C12B C7B C6B 106.35(19) . . ?
C12B C7B C8B 118.97(19) . . ?
C7B C8B H8B 121.1 . . ?
C9B C8B C7B 117.9(2) . . ?
C9B C8B H8B 121.1 . . ?
C8B C9B H9B 119.3 . . ?
C10B C9B C8B 121.3(2) . . ?
C10B C9B H9B 119.3 . . ?
C9B C10B H10B 119.0 . . ?
C9B C10B C11B 122.1(2) . . ?
C11B C10B H10B 119.0 . . ?
C10B C11B H11B 122.4 . . ?
C12B C11B C10B 115.2(2) . . ?
C12B C11B H11B 122.4 . . ?
C7B C12B O1B 110.21(17) . . ?
C7B C12B C11B 124.5(2) . . ?
C11B C12B O1B 125.2(2) . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C14B C13B H13A 109.5 . . ?
C14B C13B H13B 109.5 . . ?
C14B C13B H13C 109.5 . . ?
C13B C14B H14A 108.9 . . ?
C13B C14B H14B 108.9 . . ?
H14A C14B H14B 107.7 . . ?
C15B C14B C13B 113.5(2) . . ?
C15B C14B H14A 108.9 . . ?
C15B C14B H14B 108.9 . . ?
C14B C15B H15A 108.6 . . ?
C14B C15B H15B 108.6 . . ?
C14B C15B C16B 114.7(2) . . ?
H15A C15B H15B 107.6 . . ?
C16B C15B H15A 108.6 . . ?
C16B C15B H15B 108.6 . . ?
C15B C16B H16A 108.6 . . ?
C15B C16B H16B 108.6 . . ?
H16A C16B H16B 107.6 . . ?
C17B C16B C15B 114.7(2) . . ?
C17B C16B H16A 108.6 . . ?
C17B C16B H16B 108.6 . . ?
C3B C17B C16B 110.3(2) . . ?
C3B C17B H17B 108.2 . . ?
C3B C17B C18_1 100.9(3) . . ?
C3B C17B C18_2 121.3(3) . . ?
C16B C17B H17B 108.2 . . ?
C16B C17B C18_1 120.3(3) . . ?
C16B C17B C18_2 102.7(3) . . ?
C18_1 C17B H17B 108.2 . . ?
C17B C18_1 H18A_1 107.7 . . ?
C17B C18_1 H18B_1 107.7 . . ?
H18A_1 C18_1 H18B_1 107.1 . . ?
C19_1 C18_1 C17B 118.6(4) . . ?
C19_1 C18_1 H18A_1 107.7 . . ?
C19_1 C18_1 H18B_1 107.7 . . ?
C18_1 C19_1 H19A_1 108.6 . . ?
C18_1 C19_1 H19B_1 108.6 . . ?
C18_1 C19_1 C20_1 114.4(4) . . ?
H19A_1 C19_1 H19B_1 107.6 . . ?
C20_1 C19_1 H19A_1 108.6 . . ?
C20_1 C19_1 H19B_1 108.6 . . ?
C19_1 C20_1 H20A_1 108.5 . . ?
C19_1 C20_1 H20B_1 108.5 . . ?
H20A_1 C20_1 H20B_1 107.5 . . ?
C21_1 C20_1 C19_1 115.1(4) . . ?
C21_1 C20_1 H20A_1 108.5 . . ?
C21_1 C20_1 H20B_1 108.5 . . ?
C20_1 C21_1 H21A_1 109.5 . . ?
C20_1 C21_1 H21B_1 109.5 . . ?
C20_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C17B C18_2 H18A_2 109.1 . . ?
C17B C18_2 H18B_2 109.1 . . ?
H18A_2 C18_2 H18B_2 107.8 . . ?
C19_2 C18_2 C17B 112.6(5) . . ?
C19_2 C18_2 H18A_2 109.1 . . ?
C19_2 C18_2 H18B_2 109.1 . . ?
C18_2 C19_2 H19A_2 108.2 . . ?
C18_2 C19_2 H19B_2 108.2 . . ?
C18_2 C19_2 C20_2 116.5(5) . . ?
H19A_2 C19_2 H19B_2 107.3 . . ?
C20_2 C19_2 H19A_2 108.2 . . ?
C20_2 C19_2 H19B_2 108.2 . . ?
C19_2 C20_2 H20A_2 107.5 . . ?
C19_2 C20_2 H20B_2 107.5 . . ?
H20A_2 C20_2 H20B_2 107.0 . . ?
C21_2 C20_2 C19_2 119.1(6) . . ?
C21_2 C20_2 H20A_2 107.5 . . ?
C21_2 C20_2 H20B_2 107.5 . . ?
C20_2 C21_2 H21A_2 109.5 . . ?
C20_2 C21_2 H21B_2 109.5 . . ?
C20_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?

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
N2A H2A O1A 0.88 2.37 2.853(2) 114.6 . yes
N2A H2A O1B 0.88 2.50 3.306(2) 153.0 . yes
N2B H2B O1A 0.88 2.86 3.607(2) 143.6 . yes
N2B H2B O1B 0.88 2.37 2.848(2) 114.6 . 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
O1A C5A C6A C7A -0.2(2) . . . . ?
N1A C3A C17A C16A -71.0(3) . . . . ?
N1A C3A C17A C18A 54.1(3) . . . . ?
N2A C1A C2A N1A -0.19(19) . . . . ?
N2A C1A C2A C4A 178.71(15) . . . 2_667 ?
N2A C1A C4A C2A -178.07(17) . . . 2_667 ?
N2A C1A C4A C5A -0.9(3) . . . . ?
N2A C3A C17A C16A 104.3(2) . . . . ?
N2A C3A C17A C18A -130.7(2) . . . . ?
C1A N2A C3A N1A 0.3(2) . . . . ?
C1A N2A C3A C17A -175.48(19) . . . . ?
C1A C4A C5A O1A 15.9(2) . . . . ?
C1A C4A C5A C6A -162.03(19) . . . . ?
C2A N1A C3A N2A -0.4(2) . . . . ?
C2A N1A C3A C17A 175.2(2) . . . . ?
C2A C1A C4A C2A -0.7(3) . . . 2_667 ?
C2A C1A C4A C5A 176.45(16) . . . . ?
C2A C4A C5A O1A -167.15(15) 2_667 . . . ?
C2A C4A C5A C6A 14.9(3) 2_667 . . . ?
C3A N1A C2A C1A 0.3(2) . . . . ?
C3A N1A C2A C4A -178.47(18) . . . 2_667 ?
C3A N2A C1A C2A -0.03(19) . . . . ?
C3A N2A C1A C4A 177.73(18) . . . . ?
C3A C17A C18A C19A 69.6(3) . . . . ?
C4A C1A C2A N1A -178.15(16) . . . . ?
C4A C1A C2A C4A 0.8(3) . . . 2_667 ?
C4A C5A C6A C7A 177.81(17) . . . . ?
C5A O1A C12A C7A 1.09(18) . . . . ?
C5A O1A C12A C11A -178.05(17) . . . . ?
C5A C6A C7A C8A -178.9(2) . . . . ?
C5A C6A C7A C12A 0.9(2) . . . . ?
C6A C7A C8A C9A -178.6(2) . . . . ?
C6A C7A C12A O1A -1.2(2) . . . . ?
C6A C7A C12A C11A 177.94(17) . . . . ?
C7A C8A C9A C10A -0.2(3) . . . . ?
C8A C7A C12A O1A 178.60(16) . . . . ?
C8A C7A C12A C11A -2.2(3) . . . . ?
C8A C9A C10A C11A -0.8(4) . . . . ?
C9A C10A C11A C12A 0.3(3) . . . . ?
C10A C11A C12A O1A -179.78(17) . . . . ?
C10A C11A C12A C7A 1.2(3) . . . . ?
C12A O1A C5A C4A -178.89(14) . . . . ?
C12A O1A C5A C6A -0.53(19) . . . . ?
C12A C7A C8A C9A 1.7(3) . . . . ?
C13A C14A C15A C16A -172.3(2) . . . . ?
C14A C15A C16A C17A -173.5(2) . . . . ?
C15A C16A C17A C3A -41.7(3) . . . . ?
C15A C16A C17A C18A -166.9(2) . . . . ?
C16A C17A C18A C19A -167.5(2) . . . . ?
C17A C18A C19A C20A -68.7(3) . . . . ?
C18A C19A C20A C21A -169.5(3) . . . . ?
O1B C5B C6B C7B 0.8(3) . . . . ?
N1B C3B C17B C16B -61.4(3) . . . . ?
N1B C3B C17B C18_1 66.9(3) . . . . ?
N1B C3B C17B C18_2 58.4(4) . . . . ?
N2B C1B C2B N1B -0.1(2) . . . . ?
N2B C1B C2B C4B -179.7(2) . . . 2_666 ?
N2B C1B C4B C2B 179.6(2) . . . 2_666 ?
N2B C1B C4B C5B -0.1(4) . . . . ?
N2B C3B C17B C16B 119.4(2) . . . . ?
N2B C3B C17B C18_1 -112.3(3) . . . . ?
N2B C3B C17B C18_2 -120.7(4) . . . . ?
C1B N2B C3B N1B -0.6(3) . . . . ?
C1B N2B C3B C17B 178.7(2) . . . . ?
C1B C4B C5B O1B -14.4(3) . . . . ?
C1B C4B C5B C6B 166.4(2) . . . . ?
C2B N1B C3B N2B 0.5(3) . . . . ?
C2B N1B C3B C17B -178.7(2) . . . . ?
C2B C1B C4B C2B 0.0(4) . . . 2_666 ?
C2B C1B C4B C5B -179.7(2) . . . . ?
C2B C4B C5B O1B 166.0(2) 2_666 . . . ?
C2B C4B C5B C6B -13.2(4) 2_666 . . . ?
C3B N1B C2B C1B -0.3(3) . . . . ?
C3B N1B C2B C4B 179.3(2) . . . 2_666 ?
C3B N2B C1B C2B 0.4(2) . . . . ?
C3B N2B C1B C4B -179.3(2) . . . . ?
C3B C17B C18_1 C19_1 57.1(4) . . . . ?
C3B C17B C18_2 C19_2 61.4(6) . . . . ?
C4B C1B C2B N1B 179.6(2) . . . . ?
C4B C1B C2B C4B 0.0(4) . . . 2_666 ?
C4B C5B C6B C7B 180.0(2) . . . . ?
C5B O1B C12B C7B -0.3(2) . . . . ?
C5B O1B C12B C11B 179.2(2) . . . . ?
C5B C6B C7B C8B 178.7(2) . . . . ?
C5B C6B C7B C12B -0.9(3) . . . . ?
C6B C7B C8B C9B -179.1(2) . . . . ?
C6B C7B C12B O1B 0.8(2) . . . . ?
C6B C7B C12B C11B -178.8(2) . . . . ?
C7B C8B C9B C10B -1.8(3) . . . . ?
C8B C7B C12B O1B -178.96(18) . . . . ?
C8B C7B C12B C11B 1.5(3) . . . . ?
C8B C9B C10B C11B 1.3(4) . . . . ?
C9B C10B C11B C12B 0.6(3) . . . . ?
C10B C11B C12B O1B 178.5(2) . . . . ?
C10B C11B C12B C7B -2.0(3) . . . . ?
C12B O1B C5B C4B -179.66(19) . . . . ?
C12B O1B C5B C6B -0.3(2) . . . . ?
C12B C7B C8B C9B 0.5(3) . . . . ?
C13B C14B C15B C16B 179.8(2) . . . . ?
C14B C15B C16B C17B 176.1(2) . . . . ?
C15B C16B C17B C3B -65.5(3) . . . . ?
C15B C16B C17B C18_1 177.8(3) . . . . ?
C15B C16B C17B C18_2 164.0(3) . . . . ?
C16B C17B C18_1 C19_1 178.5(3) . . . . ?
C16B C17B C18_2 C19_2 -175.1(5) . . . . ?
C17B C18_1 C19_1 C20_1 -176.9(4) . . . . ?
C17B C18_2 C19_2 C20_2 -179.4(6) . . . . ?
C18_1 C19_1 C20_1 C21_1 -69.3(6) . . . . ?
C18_2 C19_2 C20_2 C21_2 179.0(7) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
