# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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_MAM133-Xtal2-Mo
_database_code_depnum_ccdc_archive 'CCDC 2383629'
loop_
_audit_author_name
_audit_author_address
'Emmanuel Wenger'
;University of Lorraine
France
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2016-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C35 H34 N4 O6'
_chemical_formula_sum            'C35 H34 N4 O6'
_chemical_formula_weight         606.68
_chemical_absolute_configuration syn
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   10.1083(4)
_cell_length_b                   11.2185(6)
_cell_length_c                   15.4760(6)
_cell_angle_alpha                99.653(4)
_cell_angle_beta                 96.494(3)
_cell_angle_gamma                116.412(4)
_cell_volume                     1514.12(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10151
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.2450
_cell_measurement_theta_min      3.7170
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3306
_exptl_crystal_description       plate
_exptl_crystal_F_000             640.3243
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.069
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32520
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         31.69
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8388
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  50.00   1.00   60.00    --   16.31 -77.00-120.00  112
  2  ω    -17.00  95.00   1.00   60.00    --   16.31  77.00 150.00  112
  3  ω    -13.00  90.00   1.00   60.00    --   16.31  57.00 -90.00  103
  4  ω    -13.00  90.00   1.00   60.00    --   16.31  57.00  30.00  103
  5  ω    -62.00  50.00   1.00   60.00    --   16.31 -77.00 -60.00  112
  6  ω    -59.00  51.00   1.00   60.00    --   18.00 -72.00   6.05  110
  7  ω    -46.00  51.00   1.00   60.00    --   18.00 -78.00 126.74   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079107000
_diffrn_orient_matrix_UB_12      0.0103771000
_diffrn_orient_matrix_UB_13      0.0471812000
_diffrn_orient_matrix_UB_21      -0.0791527000
_diffrn_orient_matrix_UB_22      -0.0413888000
_diffrn_orient_matrix_UB_23      -0.0057879000
_diffrn_orient_matrix_UB_31      0.0100633000
_diffrn_orient_matrix_UB_32      -0.0590009000
_diffrn_orient_matrix_UB_33      -0.0020258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.791
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                14363
_reflns_number_total             17166
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.3596
_refine_diff_density_min         -0.3679
_refine_diff_density_rms         0.0715
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.3(9)
_refine_ls_d_res_high            0.6765
_refine_ls_d_res_low             6.9840
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     838
_refine_ls_number_reflns         17166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.0513
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1195
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1B(H1B), C19B(H19B), C19A(H19A), C41A(H41A), C41B(H41B), C1A(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C20A(H20a,H20b), C31B(H31c,H31d), C20B(H20c,H20d), C14B(H14c,H14d), C14A(H14a,
 H14b), C31A(H31a,H31b)
2.c Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C11A(H11A), C6A(H6A), C10A(H10A), C9A(H9A), C4B(H4B), C12B(H12B),
 C11B(H11B), C3B(H3B), C26A(H26A), C3A(H3A), C6B(H6B), C5A(H5A), C37A(H37A),
 C5B(H5B), C22A(H22A), C9B(H9B), C33B(H33B), C4A(H4A), C25A(H25A), C35A(H35A),
 C33A(H33A), C24A(H24A), C37B(H37B), C23A(H23A), C10B(H10B), C34A(H34A),
 C34B(H34B), C36A(H36A), C26B(H26B), C36B(H36B), C22B(H22B), C35B(H35B),
 C24B(H24B), C25B(H25B), C23B(H23B)
2.d Idealised Me refined as rotating group:
 C42A(H42a,H42b,H42c), C42B(H42d,H42e,H42f)
2.e Idealised tetrahedral OH refined as rotating group:
 O45B(H45B), O45A(H45A)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O17A O -0.50652(16) -0.85584(14) -0.57764(9) 0.0180(3) Uani 1.000000 .
O15A O -0.50595(16) -0.67300(14) -0.62120(9) 0.0189(3) Uani 1.000000 .
O17B O -0.63052(15) -1.13432(14) -0.41991(9) 0.0173(3) Uani 1.000000 .
O39B O -0.34066(16) -1.26861(15) -0.64045(10) 0.0224(3) Uani 1.000000 .
O28A O -0.35959(16) -0.61572(14) -0.35377(10) 0.0218(3) Uani 1.000000 .
O44B O -0.51781(16) -1.43567(14) -0.46179(10) 0.0231(3) Uani 1.000000 .
O28B O -0.79779(16) -1.37807(14) -0.64452(10) 0.0226(3) Uani 1.000000 .
O15B O -0.79879(15) -1.31908(14) -0.37928(9) 0.0183(3) Uani 1.000000 .
O39A O -0.01870(16) -0.72550(15) -0.34483(10) 0.0232(3) Uani 1.000000 .
O44A O -0.09246(17) -0.55747(15) -0.53202(10) 0.0239(3) Uani 1.000000 .
O45B O -0.27855(17) -1.38837(15) -0.41319(12) 0.0288(4) Uani 1.000000 .
H45B H -0.3188(2) -1.4621(15) -0.3996(19) 0.0432(6) Uiso 1.000000 GR
O45A O 0.08637(18) -0.60219(16) -0.57909(12) 0.0305(4) Uani 1.000000 .
H45A H 0.116(2) -0.5268(14) -0.590(2) 0.0457(6) Uiso 1.000000 GR
N29A N -0.40609(19) -0.83389(17) -0.36576(11) 0.0157(3) Uani 1.000000 .
N29B N -0.61648(18) -1.16012(17) -0.62766(11) 0.0147(3) Uani 1.000000 .
N30A N -0.25789(18) -0.79451(17) -0.32643(11) 0.0168(3) Uani 1.000000 .
N40A N -0.2029(2) -0.79818(17) -0.46913(12) 0.0187(4) Uani 1.000000 .
N30B N -0.52051(19) -1.20199(17) -0.66412(11) 0.0168(3) Uani 1.000000 .
N40B N -0.4128(2) -1.19064(18) -0.51954(12) 0.0178(4) Uani 1.000000 .
N18A N -0.60400(19) -0.73027(17) -0.50424(11) 0.0157(3) Uani 1.000000 .
N18B N -0.87645(19) -1.25906(18) -0.49561(11) 0.0164(3) Uani 1.000000 .
C16B C -0.7579(2) -1.22970(19) -0.43014(12) 0.0145(4) Uani 1.000000 .
C16A C -0.5355(2) -0.7604(2) -0.56894(13) 0.0161(4) Uani 1.000000 .
C27B C -0.7526(2) -1.2545(2) -0.61963(12) 0.0156(4) Uani 1.000000 .
C13B C -0.8684(2) -1.39501(19) -0.21185(13) 0.0154(4) Uani 1.000000 .
C27A C -0.4477(2) -0.7389(2) -0.37790(12) 0.0150(4) Uani 1.000000 .
C32A C -0.2022(2) -0.8450(2) -0.17997(13) 0.0176(4) Uani 1.000000 .
C43B C -0.3833(2) -1.3590(2) -0.44639(13) 0.0178(4) Uani 1.000000 .
C43A C -0.0360(2) -0.6316(2) -0.54487(13) 0.0190(4) Uani 1.000000 .
C8A C -0.4176(2) -0.6149(2) -0.89940(14) 0.0181(4) Uani 1.000000 .
C38B C -0.4213(2) -1.22626(19) -0.60921(13) 0.0163(4) Uani 1.000000 .
C7B C -0.6768(2) -1.3745(2) -0.10185(13) 0.0173(4) Uani 1.000000 .
C2A C -0.5568(2) -0.60119(19) -0.79205(13) 0.0169(4) Uani 1.000000 .
C2B C -0.6389(2) -1.40424(19) -0.18466(13) 0.0165(4) Uani 1.000000 .
C12A C -0.1822(2) -0.5753(2) -0.81142(14) 0.0212(4) Uani 1.000000 .
H12A H -0.1230(2) -0.5630(2) -0.75678(14) 0.0254(5) Uiso 1.000000 R
C7A C -0.5619(2) -0.6251(2) -0.88424(13) 0.0179(4) Uani 1.000000 .
C11A C -0.1270(3) -0.5792(2) -0.88996(15) 0.0239(5) Uani 1.000000 .
H11A H -0.0290(3) -0.5662(2) -0.88729(15) 0.0287(6) Uiso 1.000000 R
C38A C -0.1500(2) -0.7670(2) -0.37915(14) 0.0173(4) Uani 1.000000 .
C8B C -0.8173(2) -1.3665(2) -0.11886(13) 0.0171(4) Uani 1.000000 .
C21A C -0.7392(2) -0.8510(2) -0.30281(14) 0.0184(4) Uani 1.000000 .
C1B C -0.7550(2) -1.4146(2) -0.26059(13) 0.0157(4) Uani 1.000000 .
H1B H -0.8025(2) -1.5053(2) -0.30251(13) 0.0188(5) Uiso 1.000000 R
C6A C -0.6909(2) -0.6529(2) -0.94500(14) 0.0219(4) Uani 1.000000 .
H6A H -0.6951(2) -0.6699(2) -1.00644(14) 0.0263(5) Uiso 1.000000 R
C19B C -0.8452(2) -1.1985(2) -0.57196(13) 0.0156(4) Uani 1.000000 .
H19B H -0.7852(2) -1.0986(2) -0.55028(13) 0.0187(5) Uiso 1.000000 R
C19A C -0.6098(2) -0.79289(19) -0.42861(13) 0.0151(4) Uani 1.000000 .
H19A H -0.6559(2) -0.89265(19) -0.45134(13) 0.0182(5) Uiso 1.000000 R
C41A C -0.0996(2) -0.7759(2) -0.52909(14) 0.0195(4) Uani 1.000000 .
H41A H -0.0153(2) -0.7884(2) -0.50266(14) 0.0234(5) Uiso 1.000000 R
C13A C -0.3257(2) -0.59012(19) -0.81617(13) 0.0168(4) Uani 1.000000 .
C20A C -0.7045(2) -0.7599(2) -0.36704(14) 0.0189(4) Uani 1.000000 .
H20a H -0.7979(2) -0.7743(2) -0.40286(14) 0.0227(5) Uiso 1.000000 R
H20b H -0.6489(2) -0.6645(2) -0.33387(14) 0.0227(5) Uiso 1.000000 R
C21B C -0.9707(2) -1.1478(2) -0.70126(14) 0.0187(4) Uani 1.000000 .
C32B C -0.5035(2) -1.1399(2) -0.80998(13) 0.0199(4) Uani 1.000000 .
C31B C -0.5551(2) -1.2529(2) -0.76142(13) 0.0190(4) Uani 1.000000 .
H31c H -0.5068(2) -1.3092(2) -0.77652(13) 0.0229(5) Uiso 1.000000 R
H31d H -0.6634(2) -1.3108(2) -0.78198(13) 0.0229(5) Uiso 1.000000 R
C10A C -0.2170(3) -0.6022(2) -0.97203(15) 0.0239(5) Uani 1.000000 .
H10A H -0.1788(3) -0.6051(2) -1.02384(15) 0.0287(5) Uiso 1.000000 R
C9A C -0.3628(2) -0.6208(2) -0.97758(14) 0.0205(4) Uani 1.000000 .
H9A H -0.4231(2) -0.6369(2) -1.03271(14) 0.0246(5) Uiso 1.000000 R
C41B C -0.3123(2) -1.2129(2) -0.45784(14) 0.0181(4) Uani 1.000000 .
H41B H -0.2211(2) -1.1953(2) -0.48148(14) 0.0218(5) Uiso 1.000000 R
C1A C -0.4090(2) -0.5820(2) -0.74133(13) 0.0169(4) Uani 1.000000 .
H1A H -0.3539(2) -0.4912(2) -0.69948(13) 0.0203(5) Uiso 1.000000 R
C20B C -0.9942(2) -1.2336(2) -0.63339(14) 0.0187(4) Uani 1.000000 .
H20c H -1.0436(2) -1.3299(2) -0.66471(14) 0.0225(5) Uiso 1.000000 R
H20d H -1.0603(2) -1.2191(2) -0.59706(14) 0.0225(5) Uiso 1.000000 R
C4B C -0.4201(2) -1.4030(2) -0.10741(15) 0.0239(5) Uani 1.000000 .
H4B H -0.3340(2) -1.4134(2) -0.10868(15) 0.0287(6) Uiso 1.000000 R
C12B C -1.0029(2) -1.3997(2) -0.24633(13) 0.0181(4) Uani 1.000000 .
H12B H -1.0384(2) -1.4219(2) -0.30799(13) 0.0217(5) Uiso 1.000000 R
C11B C -1.0846(2) -1.3708(2) -0.18716(14) 0.0223(4) Uani 1.000000 .
H11B H -1.1744(2) -1.3713(2) -0.20928(14) 0.0267(5) Uiso 1.000000 R
C3B C -0.5110(2) -1.4182(2) -0.18790(14) 0.0205(4) Uani 1.000000 .
H3B H -0.4854(2) -1.4374(2) -0.24251(14) 0.0246(5) Uiso 1.000000 R
C26A C -0.8541(2) -0.9857(2) -0.33206(15) 0.0223(4) Uani 1.000000 .
H26A H -0.9138(2) -1.0156(2) -0.38949(15) 0.0267(5) Uiso 1.000000 R
C3A C -0.6767(2) -0.5979(2) -0.75863(14) 0.0199(4) Uani 1.000000 .
H3A H -0.6714(2) -0.5777(2) -0.69715(14) 0.0239(5) Uiso 1.000000 R
C14B C -0.6804(2) -1.3020(2) -0.30876(13) 0.0171(4) Uani 1.000000 .
H14c H -0.6007(2) -1.3113(2) -0.33381(13) 0.0205(5) Uiso 1.000000 R
H14d H -0.6371(2) -1.2122(2) -0.26766(13) 0.0205(5) Uiso 1.000000 R
C6B C -0.5847(2) -1.3574(2) -0.02226(14) 0.0226(4) Uani 1.000000 .
H6B H -0.6086(2) -1.3359(2) 0.03255(14) 0.0272(5) Uiso 1.000000 R
C5A C -0.8130(2) -0.6545(2) -0.91096(15) 0.0234(5) Uani 1.000000 .
H5A H -0.9012(2) -0.6755(2) -0.95030(15) 0.0281(5) Uiso 1.000000 R
C37A C -0.0664(2) -0.8450(2) -0.15477(14) 0.0236(5) Uani 1.000000 .
H37A H 0.0208(2) -0.7810(2) -0.16832(14) 0.0283(5) Uiso 1.000000 R
C5B C -0.4566(2) -1.3726(2) -0.02564(15) 0.0249(5) Uani 1.000000 .
H5B H -0.3946(2) -1.3625(2) 0.02726(15) 0.0299(6) Uiso 1.000000 R
C22A C -0.6531(2) -0.8080(2) -0.21595(15) 0.0231(4) Uani 1.000000 .
H22A H -0.5766(2) -0.7178(2) -0.19456(15) 0.0277(5) Uiso 1.000000 R
C42A C -0.1786(3) -0.8802(2) -0.61874(15) 0.0257(5) Uani 1.000000 .
H42a H -0.2046(17) -0.9704(3) -0.6108(2) 0.0385(7) Uiso 1.000000 GR
H42b H -0.2688(10) -0.8770(12) -0.6420(5) 0.0385(7) Uiso 1.000000 GR
H42c H -0.1123(7) -0.8591(10) -0.6601(4) 0.0385(7) Uiso 1.000000 GR
C9B C -0.8998(2) -1.3396(2) -0.05976(14) 0.0237(5) Uani 1.000000 .
H9B H -0.8667(2) -1.3210(2) 0.00189(14) 0.0284(5) Uiso 1.000000 R
C33B C -0.6022(3) -1.0940(2) -0.84120(14) 0.0249(5) Uani 1.000000 .
H33B H -0.6993(3) -1.1308(2) -0.83013(14) 0.0299(6) Uiso 1.000000 R
C14A C -0.4298(2) -0.6928(2) -0.69184(13) 0.0178(4) Uani 1.000000 .
H14a H -0.3326(2) -0.6841(2) -0.66668(13) 0.0213(5) Uiso 1.000000 R
H14b H -0.4903(2) -0.7831(2) -0.73218(13) 0.0213(5) Uiso 1.000000 R
C4A C -0.8053(2) -0.6254(2) -0.81918(15) 0.0236(5) Uani 1.000000 .
H4A H -0.8873(2) -0.6243(2) -0.79790(15) 0.0283(5) Uiso 1.000000 R
C25A C -0.8816(2) -1.0759(2) -0.27763(16) 0.0252(5) Uani 1.000000 .
H25A H -0.9594(2) -1.1656(2) -0.29843(16) 0.0302(6) Uiso 1.000000 R
C35A C -0.1877(3) -1.0346(2) -0.08930(16) 0.0322(6) Uani 1.000000 .
H35A H -0.1823(3) -1.0976(2) -0.05881(16) 0.0386(7) Uiso 1.000000 R
C33A C -0.3316(2) -0.9416(2) -0.15886(14) 0.0232(5) Uani 1.000000 .
H33A H -0.4235(2) -0.9424(2) -0.17490(14) 0.0278(5) Uiso 1.000000 R
C24A C -0.7936(3) -1.0334(2) -0.19222(15) 0.0251(5) Uani 1.000000 .
H24A H -0.8101(3) -1.0948(2) -0.15601(15) 0.0301(6) Uiso 1.000000 R
C37B C -0.3588(2) -1.0835(2) -0.82572(14) 0.0234(5) Uani 1.000000 .
H37B H -0.2915(2) -1.1129(2) -0.80436(14) 0.0281(5) Uiso 1.000000 R
C23A C -0.6810(3) -0.8990(2) -0.16109(15) 0.0276(5) Uani 1.000000 .
H23A H -0.6235(3) -0.8691(2) -0.10304(15) 0.0331(6) Uiso 1.000000 R
C42B C -0.2657(2) -1.1137(2) -0.36608(14) 0.0219(4) Uani 1.000000 .
H42d H -0.2052(15) -1.0215(3) -0.3708(3) 0.0328(7) Uiso 1.000000 GR
H42e H -0.3544(2) -1.1210(12) -0.3454(5) 0.0328(7) Uiso 1.000000 GR
H42f H -0.2081(15) -1.1362(10) -0.3243(3) 0.0328(7) Uiso 1.000000 GR
C31A C -0.2095(2) -0.7416(2) -0.22821(13) 0.0192(4) Uani 1.000000 .
H31a H -0.1105(2) -0.6615(2) -0.21398(13) 0.0230(5) Uiso 1.000000 R
H31b H -0.2794(2) -0.7125(2) -0.20640(13) 0.0230(5) Uiso 1.000000 R
C10B C -1.0325(2) -1.3411(2) -0.09520(14) 0.0247(5) Uani 1.000000 .
H10B H -1.0883(2) -1.3217(2) -0.05653(14) 0.0296(6) Uiso 1.000000 R
C34A C -0.3243(3) -1.0366(2) -0.11411(15) 0.0311(5) Uani 1.000000 .
H34A H -0.4112(3) -1.1015(2) -0.10090(15) 0.0373(7) Uiso 1.000000 R
C34B C -0.5566(3) -0.9933(2) -0.88889(15) 0.0324(6) Uani 1.000000 .
H34B H -0.6228(3) -0.9625(2) -0.90957(15) 0.0389(7) Uiso 1.000000 R
C36A C -0.0587(3) -0.9390(3) -0.10967(16) 0.0304(5) Uani 1.000000 .
H36A H 0.0333(3) -0.9379(3) -0.09305(16) 0.0365(6) Uiso 1.000000 R
C26B C -0.9077(2) -1.0062(2) -0.67178(16) 0.0253(5) Uani 1.000000 .
H26B H -0.8807(2) -0.9661(2) -0.61051(16) 0.0303(6) Uiso 1.000000 R
C36B C -0.3139(3) -0.9828(2) -0.87352(16) 0.0323(6) Uani 1.000000 .
H36B H -0.2164(3) -0.9446(2) -0.88399(16) 0.0388(7) Uiso 1.000000 R
C22B C -1.0122(3) -1.2052(3) -0.79237(15) 0.0316(6) Uani 1.000000 .
H22B H -1.0559(3) -1.2999(3) -0.81370(15) 0.0379(7) Uiso 1.000000 R
C35B C -0.4134(3) -0.9394(2) -0.90545(16) 0.0337(6) Uani 1.000000 .
H35B H -0.3834(3) -0.8732(2) -0.93838(16) 0.0405(7) Uiso 1.000000 R
C24B C -0.9234(3) -0.9820(3) -0.82248(18) 0.0339(6) Uani 1.000000 .
H24B H -0.9053(3) -0.9270(3) -0.86308(18) 0.0407(7) Uiso 1.000000 R
C25B C -0.8843(3) -0.9236(2) -0.73130(17) 0.0301(5) Uani 1.000000 .
H25B H -0.8423(3) -0.8290(2) -0.71016(17) 0.0361(6) Uiso 1.000000 R
C23B C -0.9893(3) -1.1224(3) -0.85249(16) 0.0403(7) Uani 1.000000 .
H23B H -1.0188(3) -1.1624(3) -0.91380(16) 0.0483(8) Uiso 1.000000 R
H40A H -0.291(3) -0.818(3) -0.4901(19) 0.034(8) Uiso 1.000000 .
H18A H -0.600(3) -0.649(3) -0.4945(16) 0.020(6) Uiso 1.000000 .
H29B H -0.590(3) -1.072(3) -0.6137(15) 0.014(6) Uiso 1.000000 .
H18B H -0.951(3) -1.335(3) -0.5062(16) 0.017(6) Uiso 1.000000 .
H40B H -0.475(4) -1.176(3) -0.503(2) 0.046(9) Uiso 1.000000 .
H29A H -0.475(3) -0.920(3) -0.3814(19) 0.039(8) Uiso 1.000000 .


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
O17A C16A 1.220(2) . ?
O15A C16A 1.329(2) . ?
O15A C14A 1.449(2) . ?
O17B C16B 1.225(2) . ?
O39B C38B 1.217(2) . ?
O28A C27A 1.224(2) . ?
O44B C43B 1.209(2) . ?
O28B C27B 1.223(2) . ?
O15B C16B 1.329(2) . ?
O15B C14B 1.446(2) . ?
O39A C38A 1.212(2) . ?
O44A C43A 1.204(2) . ?
O45B H45B 0.8200 . ?
O45B C43B 1.318(2) . ?
O45A H45A 0.8200 . ?
O45A C43A 1.328(3) . ?
N29A N30A 1.387(2) . ?
N29A C27A 1.341(2) . ?
N29A H29A 0.88(3) . ?
N29B N30B 1.386(2) . ?
N29B C27B 1.348(2) . ?
N29B H29B 0.89(2) . ?
N30A C38A 1.391(3) . ?
N30A C31A 1.474(2) . ?
N40A C38A 1.360(3) . ?
N40A C41A 1.442(3) . ?
N40A H40A 0.83(3) . ?
N30B C38B 1.389(3) . ?
N30B C31B 1.460(3) . ?
N40B C38B 1.360(3) . ?
N40B C41B 1.446(3) . ?
N40B H40B 0.77(3) . ?
N18A C16A 1.359(3) . ?
N18A C19A 1.457(2) . ?
N18A H18A 0.88(2) . ?
N18B C16B 1.354(3) . ?
N18B C19B 1.456(2) . ?
N18B H18B 0.82(3) . ?
C27B C19B 1.529(3) . ?
C13B C8B 1.404(3) . ?
C13B C1B 1.515(3) . ?
C13B C12B 1.377(3) . ?
C27A C19A 1.528(3) . ?
C32A C37A 1.384(3) . ?
C32A C33A 1.395(3) . ?
C32A C31A 1.505(3) . ?
C43B C41B 1.521(3) . ?
C43A C41A 1.528(3) . ?
C8A C7A 1.461(3) . ?
C8A C13A 1.407(3) . ?
C8A C9A 1.390(3) . ?
C7B C2B 1.408(3) . ?
C7B C8B 1.460(3) . ?
C7B C6B 1.387(3) . ?
C2A C7A 1.397(3) . ?
C2A C1A 1.512(3) . ?
C2A C3A 1.383(3) . ?
C2B C1B 1.515(3) . ?
C2B C3B 1.375(3) . ?
C12A H12A 0.9300 . ?
C12A C11A 1.395(3) . ?
C12A C13A 1.377(3) . ?
C7A C6A 1.394(3) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.388(3) . ?
C8B C9B 1.388(3) . ?
C21A C20A 1.502(3) . ?
C21A C26A 1.388(3) . ?
C21A C22A 1.393(3) . ?
C1B H1B 0.9800 . ?
C1B C14B 1.521(3) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.390(3) . ?
C19B H19B 0.9800 . ?
C19B C20B 1.533(3) . ?
C19A H19A 0.9800 . ?
C19A C20A 1.537(3) . ?
C41A H41A 0.9800 . ?
C41A C42A 1.518(3) . ?
C13A C1A 1.520(3) . ?
C20A H20a 0.9700 . ?
C20A H20b 0.9700 . ?
C21B C20B 1.510(3) . ?
C21B C26B 1.388(3) . ?
C21B C22B 1.379(3) . ?
C32B C31B 1.505(3) . ?
C32B C33B 1.387(3) . ?
C32B C37B 1.382(3) . ?
C31B H31c 0.9700 . ?
C31B H31d 0.9700 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.384(3) . ?
C9A H9A 0.9300 . ?
C41B H41B 0.9800 . ?
C41B C42B 1.526(3) . ?
C1A H1A 0.9800 . ?
C1A C14A 1.516(3) . ?
C20B H20c 0.9700 . ?
C20B H20d 0.9700 . ?
C4B H4B 0.9300 . ?
C4B C3B 1.398(3) . ?
C4B C5B 1.388(3) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.392(3) . ?
C11B H11B 0.9300 . ?
C11B C10B 1.389(3) . ?
C3B H3B 0.9300 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.379(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.391(3) . ?
C14B H14c 0.9700 . ?
C14B H14d 0.9700 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.385(3) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.388(3) . ?
C37A H37A 0.9300 . ?
C37A C36A 1.383(3) . ?
C5B H5B 0.9300 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.390(3) . ?
C42A H42a 0.9600 . ?
C42A H42b 0.9600 . ?
C42A H42c 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.383(3) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.388(3) . ?
C14A H14a 0.9700 . ?
C14A H14b 0.9700 . ?
C4A H4A 0.9300 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.382(3) . ?
C35A H35A 0.9300 . ?
C35A C34A 1.380(4) . ?
C35A C36A 1.383(4) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.388(3) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.381(3) . ?
C37B H37B 0.9300 . ?
C37B C36B 1.389(3) . ?
C23A H23A 0.9300 . ?
C42B H42d 0.9600 . ?
C42B H42e 0.9600 . ?
C42B H42f 0.9600 . ?
C31A H31a 0.9700 . ?
C31A H31b 0.9700 . ?
C10B H10B 0.9300 . ?
C34A H34A 0.9300 . ?
C34B H34B 0.9300 . ?
C34B C35B 1.372(4) . ?
C36A H36A 0.9300 . ?
C26B H26B 0.9300 . ?
C26B C25B 1.379(3) . ?
C36B H36B 0.9300 . ?
C36B C35B 1.377(4) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.389(3) . ?
C35B H35B 0.9300 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.382(4) . ?
C24B C23B 1.375(4) . ?
C25B H25B 0.9300 . ?
C23B H23B 0.9300 . ?

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
C14A O15A C16A 116.11(15) . . ?
C14B O15B C16B 116.08(15) . . ?
C43B O45B H45B 109.5 . . ?
C43A O45A H45A 109.5 . . ?
C27A N29A N30A 120.20(16) . . ?
H29A N29A N30A 121.3(19) . . ?
H29A N29A C27A 118.4(19) . . ?
C27B N29B N30B 119.87(17) . . ?
H29B N29B N30B 119.3(15) . . ?
H29B N29B C27B 120.7(15) . . ?
C38A N30A N29A 119.32(16) . . ?
C31A N30A N29A 118.13(16) . . ?
C31A N30A C38A 119.77(16) . . ?
C41A N40A C38A 120.02(17) . . ?
H40A N40A C38A 121(2) . . ?
H40A N40A C41A 118(2) . . ?
C38B N30B N29B 119.92(15) . . ?
C31B N30B N29B 117.14(16) . . ?
C31B N30B C38B 121.02(16) . . ?
C41B N40B C38B 119.48(17) . . ?
H40B N40B C38B 119(2) . . ?
H40B N40B C41B 120(2) . . ?
C19A N18A C16A 117.60(16) . . ?
H18A N18A C16A 117.5(16) . . ?
H18A N18A C19A 117.6(16) . . ?
C19B N18B C16B 118.14(16) . . ?
H18B N18B C16B 118.1(17) . . ?
H18B N18B C19B 115.8(17) . . ?
O15B C16B O17B 124.90(18) . . ?
N18B C16B O17B 124.43(18) . . ?
N18B C16B O15B 110.67(16) . . ?
O15A C16A O17A 125.02(18) . . ?
N18A C16A O17A 124.11(19) . . ?
N18A C16A O15A 110.87(16) . . ?
N29B C27B O28B 122.72(18) . . ?
C19B C27B O28B 121.16(17) . . ?
C19B C27B N29B 116.02(17) . . ?
C1B C13B C8B 109.94(17) . . ?
C12B C13B C8B 120.71(18) . . ?
C12B C13B C1B 129.34(18) . . ?
N29A C27A O28A 122.32(18) . . ?
C19A C27A O28A 121.42(17) . . ?
C19A C27A N29A 116.17(17) . . ?
C33A C32A C37A 118.8(2) . . ?
C31A C32A C37A 120.53(19) . . ?
C31A C32A C33A 120.70(19) . . ?
O45B C43B O44B 124.60(19) . . ?
C41B C43B O44B 124.63(18) . . ?
C41B C43B O45B 110.70(17) . . ?
O45A C43A O44A 124.67(19) . . ?
C41A C43A O44A 124.94(18) . . ?
C41A C43A O45A 110.31(17) . . ?
C13A C8A C7A 108.59(18) . . ?
C9A C8A C7A 131.07(19) . . ?
C9A C8A C13A 120.29(19) . . ?
N30B C38B O39B 120.92(18) . . ?
N40B C38B O39B 122.84(19) . . ?
N40B C38B N30B 116.07(17) . . ?
C8B C7B C2B 108.52(17) . . ?
C6B C7B C2B 120.44(19) . . ?
C6B C7B C8B 131.04(19) . . ?
C1A C2A C7A 110.50(17) . . ?
C3A C2A C7A 120.75(19) . . ?
C3A C2A C1A 128.74(18) . . ?
C1B C2B C7B 110.03(17) . . ?
C3B C2B C7B 120.54(18) . . ?
C3B C2B C1B 129.43(18) . . ?
C11A C12A H12A 120.55(13) . . ?
C13A C12A H12A 120.55(12) . . ?
C13A C12A C11A 118.90(19) . . ?
C2A C7A C8A 108.72(17) . . ?
C6A C7A C8A 130.46(19) . . ?
C6A C7A C2A 120.82(19) . . ?
H11A C11A C12A 119.67(13) . . ?
C10A C11A C12A 120.7(2) . . ?
C10A C11A H11A 119.67(13) . . ?
N30A C38A O39A 120.00(18) . . ?
N40A C38A O39A 123.7(2) . . ?
N40A C38A N30A 116.19(17) . . ?
C7B C8B C13B 108.88(17) . . ?
C9B C8B C13B 120.61(18) . . ?
C9B C8B C7B 130.50(19) . . ?
C26A C21A C20A 119.44(19) . . ?
C22A C21A C20A 122.13(19) . . ?
C22A C21A C26A 118.3(2) . . ?
C2B C1B C13B 102.47(16) . . ?
H1B C1B C13B 110.70(10) . . ?
H1B C1B C2B 110.70(10) . . ?
C14B C1B C13B 112.26(16) . . ?
C14B C1B C2B 109.73(15) . . ?
C14B C1B H1B 110.70(10) . . ?
H6A C6A C7A 121.02(12) . . ?
C5A C6A C7A 117.96(19) . . ?
C5A C6A H6A 121.02(12) . . ?
C27B C19B N18B 107.18(16) . . ?
H19B C19B N18B 109.17(10) . . ?
H19B C19B C27B 109.17(10) . . ?
C20B C19B N18B 109.74(15) . . ?
C20B C19B C27B 112.35(16) . . ?
C20B C19B H19B 109.17(11) . . ?
C27A C19A N18A 107.95(15) . . ?
H19A C19A N18A 108.99(10) . . ?
H19A C19A C27A 108.99(10) . . ?
C20A C19A N18A 110.80(15) . . ?
C20A C19A C27A 111.07(16) . . ?
C20A C19A H19A 108.99(11) . . ?
C43A C41A N40A 112.35(17) . . ?
H41A C41A N40A 108.49(11) . . ?
H41A C41A C43A 108.49(11) . . ?
C42A C41A N40A 110.03(17) . . ?
C42A C41A C43A 108.89(17) . . ?
C42A C41A H41A 108.49(12) . . ?
C12A C13A C8A 120.47(19) . . ?
C1A C13A C8A 109.95(17) . . ?
C1A C13A C12A 129.58(18) . . ?
C19A C20A C21A 109.60(16) . . ?
H20a C20A C21A 109.75(11) . . ?
H20a C20A C19A 109.75(11) . . ?
H20b C20A C21A 109.75(11) . . ?
H20b C20A C19A 109.75(11) . . ?
H20b C20A H20a 108.2 . . ?
C26B C21B C20B 119.44(19) . . ?
C22B C21B C20B 122.26(19) . . ?
C22B C21B C26B 118.3(2) . . ?
C33B C32B C31B 120.25(19) . . ?
C37B C32B C31B 120.18(19) . . ?
C37B C32B C33B 119.6(2) . . ?
C32B C31B N30B 113.09(16) . . ?
H31c C31B N30B 108.96(11) . . ?
H31c C31B C32B 108.96(11) . . ?
H31d C31B N30B 108.96(11) . . ?
H31d C31B C32B 108.96(11) . . ?
H31d C31B H31c 107.8 . . ?
H10A C10A C11A 119.65(13) . . ?
C9A C10A C11A 120.7(2) . . ?
C9A C10A H10A 119.65(12) . . ?
C10A C9A C8A 118.93(19) . . ?
H9A C9A C8A 120.54(12) . . ?
H9A C9A C10A 120.54(13) . . ?
C43B C41B N40B 112.36(17) . . ?
H41B C41B N40B 108.34(11) . . ?
H41B C41B C43B 108.34(11) . . ?
C42B C41B N40B 110.52(17) . . ?
C42B C41B C43B 108.81(17) . . ?
C42B C41B H41B 108.34(11) . . ?
C13A C1A C2A 102.13(16) . . ?
H1A C1A C2A 110.21(10) . . ?
H1A C1A C13A 110.21(10) . . ?
C14A C1A C2A 112.86(17) . . ?
C14A C1A C13A 110.96(16) . . ?
C14A C1A H1A 110.21(10) . . ?
C21B C20B C19B 112.37(16) . . ?
H20c C20B C19B 109.13(11) . . ?
H20c C20B C21B 109.13(11) . . ?
H20d C20B C19B 109.13(11) . . ?
H20d C20B C21B 109.13(11) . . ?
H20d C20B H20c 107.9 . . ?
C3B C4B H4B 119.52(13) . . ?
C5B C4B H4B 119.52(13) . . ?
C5B C4B C3B 121.0(2) . . ?
H12B C12B C13B 120.63(12) . . ?
C11B C12B C13B 118.75(19) . . ?
C11B C12B H12B 120.63(12) . . ?
H11B C11B C12B 119.88(12) . . ?
C10B C11B C12B 120.2(2) . . ?
C10B C11B H11B 119.88(13) . . ?
C4B C3B C2B 118.63(19) . . ?
H3B C3B C2B 120.69(12) . . ?
H3B C3B C4B 120.69(13) . . ?
H26A C26A C21A 119.36(13) . . ?
C25A C26A C21A 121.3(2) . . ?
C25A C26A H26A 119.36(13) . . ?
H3A C3A C2A 120.79(12) . . ?
C4A C3A C2A 118.4(2) . . ?
C4A C3A H3A 120.79(13) . . ?
C1B C14B O15B 105.97(15) . . ?
H14c C14B O15B 110.54(10) . . ?
H14c C14B C1B 110.54(10) . . ?
H14d C14B O15B 110.54(10) . . ?
H14d C14B C1B 110.54(10) . . ?
H14d C14B H14c 108.7 . . ?
H6B C6B C7B 120.51(13) . . ?
C5B C6B C7B 119.0(2) . . ?
C5B C6B H6B 120.51(13) . . ?
H5A C5A C6A 119.45(12) . . ?
C4A C5A C6A 121.1(2) . . ?
C4A C5A H5A 119.45(13) . . ?
H37A C37A C32A 119.60(13) . . ?
C36A C37A C32A 120.8(2) . . ?
C36A C37A H37A 119.60(14) . . ?
C6B C5B C4B 120.5(2) . . ?
H5B C5B C4B 119.77(13) . . ?
H5B C5B C6B 119.77(13) . . ?
H22A C22A C21A 119.81(12) . . ?
C23A C22A C21A 120.4(2) . . ?
C23A C22A H22A 119.81(13) . . ?
H42a C42A C41A 109.5 . . ?
H42b C42A C41A 109.5 . . ?
H42b C42A H42a 109.5 . . ?
H42c C42A C41A 109.5 . . ?
H42c C42A H42a 109.5 . . ?
H42c C42A H42b 109.5 . . ?
H9B C9B C8B 120.96(12) . . ?
C10B C9B C8B 118.1(2) . . ?
C10B C9B H9B 120.96(12) . . ?
H33B C33B C32B 119.85(13) . . ?
C34B C33B C32B 120.3(2) . . ?
C34B C33B H33B 119.85(15) . . ?
C1A C14A O15A 106.13(15) . . ?
H14a C14A O15A 110.51(10) . . ?
H14a C14A C1A 110.51(11) . . ?
H14b C14A O15A 110.51(10) . . ?
H14b C14A C1A 110.51(10) . . ?
H14b C14A H14a 108.7 . . ?
C5A C4A C3A 120.9(2) . . ?
H4A C4A C3A 119.57(13) . . ?
H4A C4A C5A 119.57(13) . . ?
H25A C25A C26A 119.92(13) . . ?
C24A C25A C26A 120.2(2) . . ?
C24A C25A H25A 119.92(13) . . ?
C34A C35A H35A 119.94(14) . . ?
C36A C35A H35A 119.94(14) . . ?
C36A C35A C34A 120.1(2) . . ?
H33A C33A C32A 119.74(13) . . ?
C34A C33A C32A 120.5(2) . . ?
C34A C33A H33A 119.74(14) . . ?
H24A C24A C25A 120.27(13) . . ?
C23A C24A C25A 119.5(2) . . ?
C23A C24A H24A 120.27(14) . . ?
H37B C37B C32B 120.09(13) . . ?
C36B C37B C32B 119.8(2) . . ?
C36B C37B H37B 120.09(15) . . ?
C24A C23A C22A 120.4(2) . . ?
H23A C23A C22A 119.79(13) . . ?
H23A C23A C24A 119.79(14) . . ?
H42d C42B C41B 109.5 . . ?
H42e C42B C41B 109.5 . . ?
H42e C42B H42d 109.5 . . ?
H42f C42B C41B 109.5 . . ?
H42f C42B H42d 109.5 . . ?
H42f C42B H42e 109.5 . . ?
C32A C31A N30A 113.42(16) . . ?
H31a C31A N30A 108.89(10) . . ?
H31a C31A C32A 108.89(11) . . ?
H31b C31A N30A 108.89(10) . . ?
H31b C31A C32A 108.89(11) . . ?
H31b C31A H31a 107.7 . . ?
C9B C10B C11B 121.6(2) . . ?
H10B C10B C11B 119.22(13) . . ?
H10B C10B C9B 119.22(12) . . ?
C33A C34A C35A 119.8(2) . . ?
H34A C34A C35A 120.10(14) . . ?
H34A C34A C33A 120.10(14) . . ?
H34B C34B C33B 120.10(15) . . ?
C35B C34B C33B 119.8(2) . . ?
C35B C34B H34B 120.10(14) . . ?
C35A C36A C37A 120.0(2) . . ?
H36A C36A C37A 120.01(14) . . ?
H36A C36A C35A 120.01(14) . . ?
H26B C26B C21B 119.25(13) . . ?
C25B C26B C21B 121.5(2) . . ?
C25B C26B H26B 119.25(14) . . ?
H36B C36B C37B 119.90(15) . . ?
C35B C36B C37B 120.2(2) . . ?
C35B C36B H36B 119.90(14) . . ?
H22B C22B C21B 119.82(13) . . ?
C23B C22B C21B 120.4(2) . . ?
C23B C22B H22B 119.82(14) . . ?
C36B C35B C34B 120.3(2) . . ?
H35B C35B C34B 119.85(14) . . ?
H35B C35B C36B 119.85(14) . . ?
C25B C24B H24B 120.37(14) . . ?
C23B C24B H24B 120.37(15) . . ?
C23B C24B C25B 119.3(2) . . ?
C24B C25B C26B 119.7(2) . . ?
H25B C25B C26B 120.13(14) . . ?
H25B C25B C24B 120.13(14) . . ?
C24B C23B C22B 120.8(2) . . ?
H23B C23B C22B 119.59(14) . . ?
H23B C23B C24B 119.59(15) . . ?


_olex2_date_sample_data_collection 2016-10-10
_olex2_exptl_crystal_mounting_method 'Glass pin'
_olex2_submission_original_sample_id MAM133
_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 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.495

_chemical_name_systematic        
'(S)-2-{2-Benzyl-1-[(R)-2-{[(9H-fluoren-9-yl)methyl](oxycarbonylamino)}-3-phenylpropionyl]semicarbazido}propionic acid'
_chemical_name_common            Fmoc-Dphe-azaPhe-Ala
