# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_m404_1
_database_code_depnum_ccdc_archive 'CCDC 1967885'
loop_
_audit_author_name
_audit_author_address
'Zoran Stefanic'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 N2 O3'
_chemical_formula_sum            'C32 H38 N2 O3'
_chemical_formula_weight         498.64
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H38 N2 O3'
_chemical_oxdiff_usercomment     
'ponovljeno snimanje istog kristala jer se pomicao'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.8525(2)
_cell_length_b                   13.9095(4)
_cell_length_c                   34.5620(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2813.53(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3170
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.984
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -36.00   1.00   15.00    --  -40.99 -38.00   0.00   75
  2  ω     41.00  68.00   1.00   15.00    --   40.99 -77.00 150.00   27
  3  ω    -23.00  69.00   1.00   15.00    --   40.99 -57.00   0.00   92
  4  ω    148.00 174.00   1.00   60.00    --  111.00  30.00  90.00   26
  5  ω     80.00 148.00   1.00   60.00    --  111.00 111.00   0.00   68
  6  ω     84.00 132.00   1.00   60.00    --  111.00 -74.00 -29.00   48
  7  ω     83.00 153.00   1.00   60.00    --  111.00  45.00 -30.00   70
  8  ω     39.00  81.00   1.00   60.00    --  111.00 -45.00  30.00   42
  9  ω     94.00 130.00   1.00   60.00    --  111.00 -45.00  30.00   36
 10  ω     84.00 177.00   1.00   60.00    --  111.00  45.00 -60.00   93
 11  ω    140.00 178.00   1.00   60.00    --  111.00  45.00-120.00   38
 12  ω     81.00 177.00   1.00   60.00    --  111.00  61.00-150.00   96
 13  ω     55.00  81.00   1.00   60.00    --  111.00-111.00   0.00   26
 14  ω     33.00  99.00   1.00   60.00    --  111.00-111.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1768908000
_diffrn_orient_matrix_UB_12      0.0819253000
_diffrn_orient_matrix_UB_13      0.0014218000
_diffrn_orient_matrix_UB_21      -0.1212469000
_diffrn_orient_matrix_UB_22      -0.0500322000
_diffrn_orient_matrix_UB_23      0.0340515000
_diffrn_orient_matrix_UB_31      0.1525673000
_diffrn_orient_matrix_UB_32      0.0552467000
_diffrn_orient_matrix_UB_33      0.0287383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4504
_reflns_number_total             5803
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.095
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 1412 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C17(H17A,H17B), C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C19(H19), C22(H22), C8(H8), C7(H7), C20(H20), C21(H21),
 C9(H9)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C)
;
_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 -0.0113(3) 0.28530(17) 0.33281(7) 0.0612(5) Uani 1 1 d . . . . .
N1 N 0.2694(4) 0.39119(19) 0.31684(7) 0.0507(5) Uani 1 1 d . . . . .
O2 O 0.5414(4) 0.2176(2) 0.44561(8) 0.0773(7) Uani 1 1 d . . . . .
N2 N 0.5550(4) 0.3270(2) 0.37060(7) 0.0522(6) Uani 1 1 d . . . . .
C24 C 0.1853(5) 0.3166(2) 0.33650(8) 0.0484(6) Uani 1 1 d . . . . .
O3 O 0.8949(5) 0.2735(3) 0.44651(10) 0.0957(10) Uani 1 1 d . . . . .
C25 C 0.1465(5) 0.4557(2) 0.29052(9) 0.0525(6) Uani 1 1 d . . . . .
C29 C 0.1741(6) 0.3459(3) 0.22515(9) 0.0619(8) Uani 1 1 d . . . . .
C28 C 0.0384(5) 0.4023(2) 0.25577(9) 0.0557(7) Uani 1 1 d . . . . .
H28A H -0.070855 0.357323 0.266640 0.067 Uiso 1 1 calc R . . . .
H28B H -0.049958 0.449828 0.241729 0.067 Uiso 1 1 calc R . . . .
C1 C 0.3553(5) 0.2656(2) 0.36350(8) 0.0497(6) Uani 1 1 d . . . . .
H1A H 0.279773 0.251973 0.388202 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6134(5) 0.3589(2) 0.40969(8) 0.0547(7) Uani 1 1 d . . . . .
H16 H 0.738459 0.405205 0.406821 0.066 Uiso 1 1 calc R . . . .
C17 C 0.4184(6) 0.4128(2) 0.42968(9) 0.0602(7) Uani 1 1 d . . . . .
H17A H 0.283215 0.372518 0.428709 0.072 Uiso 1 1 calc R . . . .
H17B H 0.458629 0.420731 0.456717 0.072 Uiso 1 1 calc R . . . .
C15 C 0.7024(5) 0.2798(3) 0.43566(9) 0.0612(7) Uani 1 1 d . . . . .
C2 C 0.4323(6) 0.1706(2) 0.34513(9) 0.0606(7) Uani 1 1 d . . . . .
H2A H 0.516580 0.185565 0.321724 0.073 Uiso 1 1 calc R . . . .
H2B H 0.537828 0.139575 0.362805 0.073 Uiso 1 1 calc R . . . .
C18 C 0.3562(6) 0.5107(2) 0.41355(8) 0.0582(7) Uani 1 1 d . . . . .
C13 C 0.4222(8) 0.0707(3) 0.47105(11) 0.0728(9) Uani 1 1 d . . . . .
C6 C -0.0278(8) -0.0507(2) 0.42571(10) 0.0689(9) Uani 1 1 d . . . . .
C11 C 0.0786(7) -0.0481(2) 0.46232(10) 0.0670(9) Uani 1 1 d . . . . .
C5 C 0.0612(8) 0.0049(3) 0.39418(10) 0.0725(10) Uani 1 1 d . . . . .
C12 C 0.2691(8) 0.0151(3) 0.46829(10) 0.0717(9) Uani 1 1 d . . . . .
C3 C 0.2451(7) 0.0982(3) 0.33478(9) 0.0675(9) Uani 1 1 d . . . . .
H3A H 0.125232 0.131649 0.320818 0.081 Uiso 1 1 calc R . . . .
H3B H 0.309136 0.050388 0.317480 0.081 Uiso 1 1 calc R . . . .
C23 C 0.1498(7) 0.5512(3) 0.42473(11) 0.0744(10) Uani 1 1 d . . . . .
H23 H 0.049035 0.515772 0.439870 0.089 Uiso 1 1 calc R . . . .
C26 C -0.0483(6) 0.5049(3) 0.31293(10) 0.0681(9) Uani 1 1 d . . . . .
H26A H -0.155756 0.457234 0.321475 0.102 Uiso 1 1 calc GR . . . .
H26B H -0.124185 0.550113 0.296343 0.102 Uiso 1 1 calc GR . . . .
H26C H 0.013393 0.537954 0.334953 0.102 Uiso 1 1 calc GR . . . .
C27 C 0.3171(7) 0.5335(2) 0.27849(10) 0.0683(9) Uani 1 1 d . . . . .
H27A H 0.355992 0.572049 0.300574 0.102 Uiso 1 1 calc GR . . . .
H27B H 0.249840 0.573524 0.258934 0.102 Uiso 1 1 calc GR . . . .
H27C H 0.452688 0.503786 0.268411 0.102 Uiso 1 1 calc GR . . . .
C4 C 0.1424(7) 0.0487(3) 0.36804(9) 0.0673(9) Uani 1 1 d . . . . .
C10 C -0.0069(8) -0.1052(3) 0.49222(10) 0.0761(11) Uani 1 1 d . . . . .
H10 H 0.063600 -0.104365 0.516329 0.091 Uiso 1 1 calc R . . . .
C14 C 0.6074(7) 0.1405(3) 0.47140(11) 0.0748(10) Uani 1 1 d . . . . .
H14A H 0.630770 0.165046 0.497372 0.090 Uiso 1 1 calc R . . . .
H14B H 0.748249 0.111000 0.462611 0.090 Uiso 1 1 calc R . . . .
C19 C 0.4992(8) 0.5639(3) 0.39036(10) 0.0714(9) Uani 1 1 d . . . . .
H19 H 0.636377 0.537508 0.381896 0.086 Uiso 1 1 calc R . . . .
C22 C 0.0918(9) 0.6436(4) 0.41365(13) 0.0913(14) Uani 1 1 d . . . . .
H22 H -0.047158 0.669685 0.421440 0.110 Uiso 1 1 calc R . . . .
C8 C -0.3024(9) -0.1639(3) 0.45081(11) 0.0828(11) Uani 1 1 d . . . . .
H8 H -0.431106 -0.201977 0.447092 0.099 Uiso 1 1 calc R . . . .
C7 C -0.2195(8) -0.1087(3) 0.42081(11) 0.0789(11) Uani 1 1 d . . . . .
H7 H -0.292701 -0.110192 0.396942 0.095 Uiso 1 1 calc R . . . .
C20 C 0.4405(10) 0.6571(3) 0.37942(12) 0.0876(13) Uani 1 1 d . . . . .
H20 H 0.539699 0.692471 0.363953 0.105 Uiso 1 1 calc R . . . .
C21 C 0.2381(10) 0.6973(3) 0.39120(13) 0.0924(14) Uani 1 1 d . . . . .
H21 H 0.200454 0.759839 0.384123 0.111 Uiso 1 1 calc R . . . .
C9 C -0.1954(9) -0.1628(3) 0.48619(11) 0.0825(12) Uani 1 1 d . . . . .
H9 H -0.250357 -0.201137 0.506184 0.099 Uiso 1 1 calc R . . . .
C30 C -0.0019(8) 0.3013(3) 0.19812(12) 0.0909(13) Uani 1 1 d . . . . .
H30A H -0.105665 0.262315 0.212822 0.136 Uiso 1 1 calc GR . . . .
H30B H 0.074341 0.262216 0.179232 0.136 Uiso 1 1 calc GR . . . .
H30C H -0.085477 0.351416 0.185256 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.3201(9) 0.2656(3) 0.24244(11) 0.0900(14) Uani 1 1 d . . . . .
H32A H 0.441188 0.293195 0.257534 0.135 Uiso 1 1 calc GR . . . .
H32B H 0.384014 0.227512 0.221969 0.135 Uiso 1 1 calc GR . . . .
H32C H 0.226753 0.225712 0.258680 0.135 Uiso 1 1 calc GR . . . .
C31 C 0.3279(9) 0.4091(4) 0.20000(12) 0.0968(15) Uani 1 1 d . . . . .
H31A H 0.241950 0.462987 0.190580 0.145 Uiso 1 1 calc GR . . . .
H31B H 0.383682 0.372181 0.178505 0.145 Uiso 1 1 calc GR . . . .
H31C H 0.454581 0.431655 0.215115 0.145 Uiso 1 1 calc GR . . . .
H2 H 0.663(6) 0.308(2) 0.3593(9) 0.050(9) Uiso 1 1 d . . . . .
H1 H 0.408(6) 0.406(3) 0.3251(10) 0.062(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C24 1.237(4) . ?
N1 C24 1.335(4) . ?
N1 C25 1.467(4) . ?
N1 H1 0.88(4) . ?
O2 C15 1.325(4) . ?
O2 C14 1.446(4) . ?
N2 C1 1.468(4) . ?
N2 C16 1.462(4) . ?
N2 H2 0.79(3) . ?
C24 C1 1.537(4) . ?
O3 C15 1.190(4) . ?
C25 C28 1.547(4) . ?
C25 C26 1.539(4) . ?
C25 C27 1.530(4) . ?
C29 C28 1.538(5) . ?
C29 C30 1.523(5) . ?
C29 C32 1.528(5) . ?
C29 C31 1.529(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C1 H1A 0.9800 . ?
C1 C2 1.534(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.530(4) . ?
C16 C15 1.513(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(5) . ?
C18 C23 1.388(5) . ?
C18 C19 1.375(5) . ?
C13 C12 1.187(6) . ?
C13 C14 1.455(6) . ?
C6 C11 1.411(5) . ?
C6 C5 1.434(5) . ?
C6 C7 1.392(6) . ?
C11 C12 1.435(6) . ?
C11 C10 1.396(5) . ?
C5 C4 1.189(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.469(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C9 1.379(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(6) . ?
C8 C9 1.374(6) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C24 N1 C25 127.6(2) . . ?
C24 N1 H1 111(2) . . ?
C25 N1 H1 120(2) . . ?
C15 O2 C14 117.0(3) . . ?
C1 N2 H2 111(2) . . ?
C16 N2 C1 121.1(2) . . ?
C16 N2 H2 112(2) . . ?
O1 C24 N1 124.3(3) . . ?
O1 C24 C1 120.2(3) . . ?
N1 C24 C1 115.4(2) . . ?
N1 C25 C28 112.8(2) . . ?
N1 C25 C26 108.9(3) . . ?
N1 C25 C27 106.3(2) . . ?
C26 C25 C28 107.5(3) . . ?
C27 C25 C28 113.3(3) . . ?
C27 C25 C26 107.8(3) . . ?
C30 C29 C28 106.3(3) . . ?
C30 C29 C32 108.7(3) . . ?
C30 C29 C31 106.5(3) . . ?
C32 C29 C28 113.1(3) . . ?
C32 C29 C31 108.3(4) . . ?
C31 C29 C28 113.7(3) . . ?
C25 C28 H28A 106.2 . . ?
C25 C28 H28B 106.2 . . ?
C29 C28 C25 124.6(3) . . ?
C29 C28 H28A 106.2 . . ?
C29 C28 H28B 106.2 . . ?
H28A C28 H28B 106.4 . . ?
N2 C1 C24 110.4(2) . . ?
N2 C1 H1A 109.0 . . ?
N2 C1 C2 109.6(2) . . ?
C24 C1 H1A 109.0 . . ?
C2 C1 C24 109.6(2) . . ?
C2 C1 H1A 109.0 . . ?
N2 C16 H16 106.3 . . ?
N2 C16 C17 113.0(2) . . ?
N2 C16 C15 114.1(3) . . ?
C17 C16 H16 106.3 . . ?
C15 C16 H16 106.3 . . ?
C15 C16 C17 110.2(3) . . ?
C16 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 C16 116.9(3) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
O2 C15 C16 112.6(3) . . ?
O3 C15 O2 122.9(4) . . ?
O3 C15 C16 124.5(4) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C23 C18 C17 118.1(3) . . ?
C19 C18 C17 123.5(3) . . ?
C19 C18 C23 118.2(4) . . ?
C12 C13 C14 175.7(4) . . ?
C11 C6 C5 120.5(4) . . ?
C7 C6 C11 118.7(4) . . ?
C7 C6 C5 120.8(4) . . ?
C6 C11 C12 119.2(3) . . ?
C10 C11 C6 119.4(4) . . ?
C10 C11 C12 121.4(4) . . ?
C4 C5 C6 177.4(5) . . ?
C13 C12 C11 175.5(4) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.8(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 C3 177.2(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
O2 C14 C13 106.9(3) . . ?
O2 C14 H14A 110.3 . . ?
O2 C14 H14B 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.5 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_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 1.650
_oxdiff_exptl_absorpt_empirical_full_min 0.492
####################################################################### 
# 
# 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_m-332g
_database_code_depnum_ccdc_archive 'CCDC 1967883'
loop_
_audit_author_name
_audit_author_address
'Zoran Stefanic'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H42 N2 O4'
_chemical_formula_sum            'C39 H42 N2 O4'
_chemical_formula_weight         602.74
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         C39H42N2O4
_chemical_oxdiff_usercomment     
'odrediti apsolutnu konfiguraciju, 1 kiralni centar poznat'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.4922(4)
_cell_length_b                   11.9793(4)
_cell_length_c                   12.3100(4)
_cell_angle_alpha                91.779(2)
_cell_angle_beta                 96.053(3)
_cell_angle_gamma                91.867(3)
_cell_volume                     1683.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12663
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8530
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33048
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.986
_diffrn_reflns_theta_min         3.694
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   1.00    1.50    --   42.00  71.00  -5.19   26
  2  ω     58.00 118.00   1.00    1.50    --   42.00  71.00  -5.19   60
  3  ω     94.00 147.00   1.00    1.50    --   74.00  73.00  26.04   53
  4  ω    109.00 145.00   1.00    1.50    --   66.00  77.00  90.42   36
  5  ω    130.00 171.00   1.00    7.50    --  111.00  77.00  30.00   41
  6  ω    146.00 173.00   1.00    7.50    --  111.00 112.00  30.00   27
  7  ω    120.00 177.00   1.00    7.50    --  111.00  77.00   0.00   57
  8  ω    147.00 175.00   1.00    7.50    --  111.00  77.00-120.00   28
  9  ω    122.00 178.00   1.00    7.50    --  111.00  77.00 -90.00   56
 10  ω    106.00 133.00   1.00    7.50    --  111.00 112.00  30.00   27
 11  ω    115.00 173.00   1.00    7.50    --  111.00  77.00  90.00   58
 12  ω    132.00 178.00   1.00    7.50    --  111.00  61.00 150.00   46
 13  ω    126.00 151.00   1.00    7.50    --  111.00  77.00 150.00   25
 14  ω    115.00 141.00   1.00    7.50    --  111.00  61.00  90.00   26
 15  ω     88.00 146.00   1.00    1.50    --   70.00  75.00  71.40   58
 16  ω     86.00 141.00   1.00    7.50    --  111.00  61.00  30.00   55
 17  ω     83.00 133.00   1.00    7.50    --  111.00  61.00   0.00   50
 18  ω     82.00 144.00   1.00    7.50    --  111.00  61.00 -60.00   62
 19  ω     77.00 103.00   1.00    7.50    --  111.00  77.00  30.00   26
 20  ω     81.00 107.00   1.00    7.50    --  111.00  61.00  60.00   26
 21  ω     81.00 107.00   1.00    7.50    --  111.00  61.00  90.00   26
 22  ω     81.00 136.00   1.00    7.50    --  111.00  61.00 120.00   55
 23  ω     82.00 107.00   1.00    7.50    --  111.00  61.00 150.00   25
 24  ω     78.00 106.00   1.00    7.50    --  111.00  77.00  90.00   28
 25  ω     78.00 178.00   1.00    7.50    --  111.00  77.00 120.00  100
 26  ω     77.00 174.00   1.00    7.50    --  111.00  77.00  60.00   97
 27  ω     83.00 154.00   1.00    7.50    --  111.00  61.00-120.00   71
 28  ω     82.00 169.00   1.00    7.50    --  111.00  61.00-180.00   87
 29  ω     77.00 113.00   1.00    7.50    --  111.00  77.00-180.00   36
 30  ω     81.00 144.00   1.00    7.50    --  111.00  61.00-150.00   63
 31  ω     77.00 103.00   1.00    7.50    --  111.00  77.00-120.00   26
 32  ω     81.00 152.00   1.00    7.50    --  111.00  61.00 -90.00   71
 33  ω     77.00 103.00   1.00    7.50    --  111.00  77.00   0.00   26
 34  ω     78.00 174.00   1.00    7.50    --  111.00  77.00 -30.00   96
 35  ω     77.00 116.00   1.00    7.50    --  111.00  77.00 150.00   39
 36  ω     37.00  71.00   1.00    1.50    --   70.00  75.00  71.40   34
 37  ω     41.00  68.00   1.00    1.50    --   74.00  73.00  26.04   27
 38  ω     45.00  70.00   1.00    7.50    --   78.00  75.00  -7.25   25
 39  ω     38.00  79.00   1.00    1.50    --   70.00  77.00 -55.78   41
 40  ω     77.00 102.00   1.00    7.50    --  111.00  77.00 -90.00   25
 41  ω     77.00 159.00   1.00    7.50    --  111.00  77.00 -60.00   82
 42  ω     77.00 157.00   1.00    7.50    --  111.00  77.00-150.00   80
 43  ω    120.00 145.00   1.00    7.50    --  111.00 -77.00-150.00   25
 44  ω     81.00 109.00   1.00    7.50    --  111.00-112.00 -90.00   28
 45  ω     52.00  78.00   1.00    7.50    --  111.00-112.00 -90.00   26
 46  ω     40.00  78.00   1.00    7.50    --  111.00 -77.00-150.00   38
 47  ω     35.00 111.00   1.00    7.50    --  111.00-112.00-150.00   76
 48  ω     40.00 115.00   1.00    7.50    --  111.00-112.00 -30.00   75
 49  ω     38.00  63.00   1.00    7.50    --  111.00-112.00 120.00   25
 50  ω     82.00 115.00   1.00    7.50    --  111.00-112.00 120.00   33
 51  ω     38.00  85.00   1.00    7.50    --  111.00 -95.00 150.00   47
 52  ω     37.00 130.00   1.00    7.50    --  111.00 -61.00   0.00   93
 53  ω     35.00  72.00   1.00    1.50    --   66.00  77.00  90.42   37
 54  ω     32.00  76.00   1.00    1.50    --   66.00  77.00 137.41   44
 55  ω     19.00  44.00   1.00    1.50    --   54.00  81.00  90.32   25
 56  ω      9.00  42.00   1.00    1.50    --   42.00  79.00 130.61   33
 57  ω     10.00  35.00   1.00    1.50    --   46.00  84.00  39.32   25
 58  ω     19.00  44.00   1.00    1.50    --   54.00  82.00   3.06   25
 59  ω     29.00  54.00   1.00    1.50    --   62.00  75.00 -67.86   25
 60  ω     27.00  55.00   1.00    1.50    --   58.00  76.00-107.11   28
 61  ω     29.00  71.00   1.00    1.50    --   62.00  76.00-145.21   42
 62  ω     33.00  65.00   1.00    1.50    --   66.00  75.00-170.54   32
 63  ω      3.00  28.00   1.00    1.50    --   42.00  91.00-155.60   25
 64  ω    -71.00 -33.00   1.00    1.50    --  -40.62 -38.00   0.00   38
 65  ω    -65.00  34.00   1.00    1.50    --  -40.62  38.00 150.00   99
 66  ω      4.00  81.00   1.00    1.50    --   40.62-126.00  60.00   77
 67  ω     33.00 109.00   1.00    7.50    --  111.00 -95.00   0.00   76
 68  ω      6.00  99.00   1.00    1.50    --   40.62-126.00-120.00   93
 69  ω   -116.00 -91.00   1.00    1.50    --  -40.62 -38.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0488169000
_diffrn_orient_matrix_UB_12      0.0811690000
_diffrn_orient_matrix_UB_13      0.0946248000
_diffrn_orient_matrix_UB_21      0.0291430000
_diffrn_orient_matrix_UB_22      0.0875807000
_diffrn_orient_matrix_UB_23      -0.0830245000
_diffrn_orient_matrix_UB_31      -0.1223252000
_diffrn_orient_matrix_UB_32      0.0481366000
_diffrn_orient_matrix_UB_33      0.0031845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.863
_reflns_Friedel_fraction_max     0.833
_reflns_number_gt                11452
_reflns_number_total             12807
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 4264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12807
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.078
_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)+(0.1557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2190
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C1A(H1AA), C16A(H16A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B), C28(H28A,H28B), C33(H33A,H33B),
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C14A(H14C,H14D), C28A(H28C,H28D), C33A(H33C,
 H33D)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), N1(H1A), C7A(H7A),
 C8A(H8A), C9A(H9A), C10A(H10A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A),
  C23A(H23A), C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A),
 N1A(H1AB)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_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
C1 C 0.2350(3) 0.7480(3) 0.4241(3) 0.0475(7) Uani 1 1 d . . . . .
H1 H 0.191781 0.692419 0.373833 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2309(4) 0.8585(4) 0.3628(4) 0.0591(9) Uani 1 1 d . . . . .
H2A H 0.271856 0.917267 0.409311 0.071 Uiso 1 1 calc R . . . .
H2B H 0.271288 0.850126 0.297835 0.071 Uiso 1 1 calc R . . . .
C3 C 0.1047(5) 0.8932(4) 0.3293(4) 0.0672(11) Uani 1 1 d . . . . .
H3A H 0.061390 0.889482 0.392733 0.081 Uiso 1 1 calc R . . . .
H3B H 0.106952 0.970431 0.307990 0.081 Uiso 1 1 calc R . . . .
C4 C 0.0409(5) 0.8258(4) 0.2403(4) 0.0669(11) Uani 1 1 d . . . . .
C5 C -0.0099(5) 0.7738(4) 0.1645(4) 0.0690(11) Uani 1 1 d . . . . .
C6 C -0.0676(5) 0.7108(4) 0.0716(4) 0.0673(11) Uani 1 1 d . . . . .
C7 C -0.1851(6) 0.7271(5) 0.0343(6) 0.0839(16) Uani 1 1 d . . . . .
H7 H -0.227858 0.777722 0.071168 0.101 Uiso 1 1 calc R . . . .
C8 C -0.2379(6) 0.6677(6) -0.0576(6) 0.0888(17) Uani 1 1 d . . . . .
H8 H -0.315140 0.680202 -0.083490 0.107 Uiso 1 1 calc R . . . .
C9 C -0.1752(7) 0.5901(5) -0.1104(5) 0.0846(16) Uani 1 1 d . . . . .
H9 H -0.211095 0.550272 -0.171569 0.101 Uiso 1 1 calc R . . . .
C10 C -0.0611(6) 0.5709(5) -0.0739(4) 0.0772(13) Uani 1 1 d . . . . .
H10 H -0.020675 0.517172 -0.109364 0.093 Uiso 1 1 calc R . . . .
C11 C -0.0054(5) 0.6321(4) 0.0166(3) 0.0652(10) Uani 1 1 d . . . . .
C12 C 0.1148(5) 0.6184(5) 0.0522(3) 0.0712(12) Uani 1 1 d . . . . .
C13 C 0.2166(5) 0.6122(5) 0.0817(4) 0.0735(12) Uani 1 1 d . . . . .
C14 C 0.3392(6) 0.6082(6) 0.1192(4) 0.0815(15) Uani 1 1 d . . . . .
H14A H 0.383003 0.659491 0.078003 0.098 Uiso 1 1 calc R . . . .
H14B H 0.365769 0.533500 0.105899 0.098 Uiso 1 1 calc R . . . .
C15 C 0.3394(4) 0.5533(4) 0.2999(3) 0.0595(9) Uani 1 1 d . . . . .
C16 C 0.3681(3) 0.5867(3) 0.4213(3) 0.0468(7) Uani 1 1 d . . . . .
H16 H 0.450741 0.571217 0.441011 0.056 Uiso 1 1 calc R . . . .
C17 C 0.4460(3) 0.7739(3) 0.4907(3) 0.0480(7) Uani 1 1 d . . . . .
C18 C 0.5673(3) 0.7333(3) 0.4901(4) 0.0537(8) Uani 1 1 d . . . . .
C19 C 0.6156(4) 0.7154(4) 0.3920(5) 0.0681(11) Uani 1 1 d . . . . .
H19 H 0.569968 0.720371 0.325430 0.082 Uiso 1 1 calc R . . . .
C20 C 0.7329(6) 0.6900(5) 0.3955(8) 0.093(2) Uani 1 1 d . . . . .
H20 H 0.766628 0.678885 0.330751 0.112 Uiso 1 1 calc R . . . .
C21 C 0.8003(5) 0.6811(5) 0.4954(10) 0.104(3) Uani 1 1 d . . . . .
H21 H 0.878531 0.662896 0.496971 0.125 Uiso 1 1 calc R . . . .
C22 C 0.7528(5) 0.6989(5) 0.5909(8) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.798362 0.692334 0.657316 0.111 Uiso 1 1 calc R . . . .
C23 C 0.6366(4) 0.7267(4) 0.5894(5) 0.0694(11) Uani 1 1 d . . . . .
H23 H 0.604939 0.741075 0.654652 0.083 Uiso 1 1 calc R . . . .
C24 C 0.1659(3) 0.7548(3) 0.5248(3) 0.0503(7) Uani 1 1 d . . . . .
C25 C 0.1415(4) 0.8696(4) 0.6951(3) 0.0578(9) Uani 1 1 d . . . . .
C26 C 0.0947(5) 0.7746(5) 0.7592(5) 0.0749(12) Uani 1 1 d . . . . .
H26A H 0.036197 0.731260 0.713129 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.060674 0.804814 0.821203 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.157701 0.727729 0.783757 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.0384(5) 0.9345(5) 0.6434(5) 0.0762(13) Uani 1 1 d . . . . .
H27A H 0.067523 1.000260 0.611024 0.114 Uiso 1 1 calc GR . . . .
H27B H -0.010350 0.955849 0.698715 0.114 Uiso 1 1 calc GR . . . .
H27C H -0.006538 0.888190 0.588154 0.114 Uiso 1 1 calc GR . . . .
C28 C 0.2243(5) 0.9542(4) 0.7660(4) 0.0637(10) Uani 1 1 d . . . . .
H28A H 0.255681 1.004910 0.715498 0.076 Uiso 1 1 calc R . . . .
H28B H 0.174670 0.998036 0.808543 0.076 Uiso 1 1 calc R . . . .
C29 C 0.3294(5) 0.9223(4) 0.8464(4) 0.0694(11) Uani 1 1 d . . . . .
C30 C 0.4131(6) 0.8460(6) 0.7950(5) 0.0844(15) Uani 1 1 d . . . . .
H30A H 0.372987 0.776475 0.771580 0.127 Uiso 1 1 calc GR . . . .
H30B H 0.478171 0.832187 0.847867 0.127 Uiso 1 1 calc GR . . . .
H30C H 0.441051 0.881153 0.733248 0.127 Uiso 1 1 calc GR . . . .
C31 C 0.2929(8) 0.8705(7) 0.9497(5) 0.0912(18) Uani 1 1 d . . . . .
H31A H 0.270185 0.793294 0.934605 0.137 Uiso 1 1 calc GR . . . .
H31B H 0.228053 0.909586 0.973648 0.137 Uiso 1 1 calc GR . . . .
H31C H 0.357495 0.876017 1.006068 0.137 Uiso 1 1 calc GR . . . .
C32 C 0.3954(8) 1.0333(6) 0.8811(6) 0.0940(19) Uani 1 1 d . . . . .
H32A H 0.461184 1.019612 0.933155 0.141 Uiso 1 1 calc GR . . . .
H32B H 0.343822 1.082735 0.913781 0.141 Uiso 1 1 calc GR . . . .
H32C H 0.422382 1.066967 0.818165 0.141 Uiso 1 1 calc GR . . . .
C33 C 0.2967(4) 0.5110(3) 0.4889(3) 0.0515(8) Uani 1 1 d . . . . .
H33A H 0.215204 0.530809 0.477487 0.062 Uiso 1 1 calc R . . . .
H33B H 0.301497 0.434365 0.462531 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3360(4) 0.5179(3) 0.6101(3) 0.0504(7) Uani 1 1 d . . . . .
C35 C 0.2522(5) 0.5275(4) 0.6832(4) 0.0707(12) Uani 1 1 d . . . . .
H35 H 0.173842 0.534363 0.657500 0.085 Uiso 1 1 calc R . . . .
C36 C 0.2865(8) 0.5267(7) 0.7963(5) 0.100(2) Uani 1 1 d . . . . .
H36 H 0.230733 0.534232 0.845250 0.119 Uiso 1 1 calc R . . . .
C37 C 0.4008(9) 0.5149(7) 0.8346(4) 0.099(2) Uani 1 1 d . . . . .
H37 H 0.422982 0.513631 0.909397 0.119 Uiso 1 1 calc R . . . .
C38 C 0.4832(6) 0.5049(5) 0.7621(5) 0.0811(14) Uani 1 1 d . . . . .
H38 H 0.561159 0.496424 0.788479 0.097 Uiso 1 1 calc R . . . .
C39 C 0.4523(4) 0.5072(4) 0.6507(4) 0.0600(9) Uani 1 1 d . . . . .
H39 H 0.509404 0.501585 0.602840 0.072 Uiso 1 1 calc R . . . .
N1 N 0.2079(3) 0.8274(3) 0.6056(3) 0.0517(7) Uani 1 1 d . . . . .
H1A H 0.279217 0.851665 0.605841 0.062 Uiso 1 1 calc R . . . .
N2 N 0.3551(3) 0.7065(2) 0.4441(2) 0.0456(6) Uani 1 1 d . . . . .
O1 O 0.0746(3) 0.6986(3) 0.5231(3) 0.0708(8) Uani 1 1 d . . . . .
O2 O 0.3621(3) 0.6379(3) 0.2352(2) 0.0671(8) Uani 1 1 d . . . . .
O3 O 0.3083(6) 0.4633(3) 0.2670(3) 0.0930(14) Uani 1 1 d . . . . .
O4 O 0.4318(3) 0.8673(2) 0.5297(2) 0.0551(6) Uani 1 1 d . . . . .
C1A C 0.7961(3) 1.2518(3) 0.5535(3) 0.0485(7) Uani 1 1 d . . . . .
H1AA H 0.836685 1.198166 0.601140 0.058 Uiso 1 1 calc R . . . .
C2A C 0.8086(4) 1.3642(3) 0.6186(3) 0.0574(9) Uani 1 1 d . . . . .
H2AA H 0.778045 1.422863 0.572255 0.069 Uiso 1 1 calc R . . . .
H2AB H 0.762724 1.360280 0.680243 0.069 Uiso 1 1 calc R . . . .
C3A C 0.9372(5) 1.3933(4) 0.6603(4) 0.0669(11) Uani 1 1 d . . . . .
H3AA H 0.984415 1.383029 0.600190 0.080 Uiso 1 1 calc R . . . .
H3AB H 0.944023 1.471677 0.683062 0.080 Uiso 1 1 calc R . . . .
C4A C 0.9853(5) 1.3276(4) 0.7511(4) 0.0667(11) Uani 1 1 d . . . . .
C5A C 1.0261(5) 1.2792(5) 0.8302(4) 0.0714(11) Uani 1 1 d . . . . .
C6A C 1.0814(5) 1.2307(5) 0.9261(4) 0.0729(12) Uani 1 1 d . . . . .
C7A C 1.1809(7) 1.2841(7) 0.9832(7) 0.098(2) Uani 1 1 d . . . . .
H7A H 1.209536 1.350746 0.957673 0.117 Uiso 1 1 calc R . . . .
C8A C 1.2377(7) 1.2408(8) 1.0763(7) 0.103(2) Uani 1 1 d . . . . .
H8A H 1.301817 1.279297 1.114169 0.124 Uiso 1 1 calc R . . . .
C9A C 1.1987(7) 1.1409(7) 1.1121(5) 0.0926(19) Uani 1 1 d . . . . .
H9A H 1.239039 1.109473 1.172503 0.111 Uiso 1 1 calc R . . . .
C10A C 1.0998(6) 1.0861(6) 1.0594(4) 0.0765(13) Uani 1 1 d . . . . .
H10A H 1.073072 1.018960 1.085547 0.092 Uiso 1 1 calc R . . . .
C11A C 1.0399(5) 1.1310(4) 0.9671(3) 0.0660(10) Uani 1 1 d . . . . .
C12A C 0.9349(5) 1.0744(4) 0.9174(3) 0.0648(10) Uani 1 1 d . . . . .
C13A C 0.8465(5) 1.0270(5) 0.8796(4) 0.0696(11) Uani 1 1 d . . . . .
C14A C 0.7365(7) 0.9717(6) 0.8351(4) 0.0867(18) Uani 1 1 d . . . . .
H14C H 0.673238 1.002464 0.871500 0.104 Uiso 1 1 calc R . . . .
H14D H 0.739221 0.892740 0.849956 0.104 Uiso 1 1 calc R . . . .
C15A C 0.6799(4) 1.0859(4) 0.6888(3) 0.0559(8) Uani 1 1 d . . . . .
C16A C 0.6539(3) 1.0928(3) 0.5638(3) 0.0487(7) Uani 1 1 d . . . . .
H16A H 0.570463 1.073649 0.545341 0.058 Uiso 1 1 calc R . . . .
C17A C 0.5847(3) 1.2739(3) 0.4955(3) 0.0463(7) Uani 1 1 d . . . . .
C18A C 0.4610(3) 1.2368(3) 0.5062(3) 0.0518(8) Uani 1 1 d . . . . .
C19A C 0.4218(4) 1.2319(4) 0.6092(4) 0.0618(9) Uani 1 1 d . . . . .
H19A H 0.474854 1.241431 0.671571 0.074 Uiso 1 1 calc R . . . .
C20A C 0.3034(5) 1.2126(5) 0.6189(6) 0.0790(15) Uani 1 1 d . . . . .
H20A H 0.277112 1.210066 0.687704 0.095 Uiso 1 1 calc R . . . .
C21A C 0.2256(5) 1.1975(5) 0.5269(7) 0.0857(18) Uani 1 1 d . . . . .
H21A H 0.146652 1.184137 0.533924 0.103 Uiso 1 1 calc R . . . .
C22A C 0.2621(5) 1.2017(4) 0.4260(6) 0.0815(16) Uani 1 1 d . . . . .
H22A H 0.208192 1.190580 0.364405 0.098 Uiso 1 1 calc R . . . .
C23A C 0.3801(4) 1.2226(4) 0.4141(4) 0.0644(10) Uani 1 1 d . . . . .
H23A H 0.404681 1.227088 0.344658 0.077 Uiso 1 1 calc R . . . .
C24A C 0.8632(3) 1.2555(3) 0.4514(3) 0.0516(7) Uani 1 1 d . . . . .
C25A C 0.8795(4) 1.3541(4) 0.2752(4) 0.0624(9) Uani 1 1 d . . . . .
C26A C 0.9295(6) 1.2548(6) 0.2175(5) 0.0815(15) Uani 1 1 d . . . . .
H26D H 0.996424 1.229315 0.262061 0.122 Uiso 1 1 calc GR . . . .
H26E H 0.952639 1.277156 0.148454 0.122 Uiso 1 1 calc GR . . . .
H26F H 0.871027 1.195364 0.205648 0.122 Uiso 1 1 calc GR . . . .
C27A C 0.9779(7) 1.4368(8) 0.3180(6) 0.099(2) Uani 1 1 d . . . . .
H27D H 0.945406 1.503571 0.345237 0.148 Uiso 1 1 calc GR . . . .
H27E H 1.024085 1.454841 0.259934 0.148 Uiso 1 1 calc GR . . . .
H27F H 1.026565 1.404156 0.376010 0.148 Uiso 1 1 calc GR . . . .
C28A C 0.7881(5) 1.4154(4) 0.1989(4) 0.0717(12) Uani 1 1 d . . . . .
H28C H 0.753900 1.470045 0.244719 0.086 Uiso 1 1 calc R . . . .
H28D H 0.831882 1.457342 0.149628 0.086 Uiso 1 1 calc R . . . .
C29A C 0.6859(6) 1.3555(6) 0.1281(4) 0.0792(14) Uani 1 1 d . . . . .
C30A C 0.6154(6) 1.2741(6) 0.1895(5) 0.0845(15) Uani 1 1 d . . . . .
H30D H 0.665835 1.218429 0.220705 0.127 Uiso 1 1 calc GR . . . .
H30E H 0.554223 1.238568 0.139960 0.127 Uiso 1 1 calc GR . . . .
H30F H 0.581599 1.313726 0.246719 0.127 Uiso 1 1 calc GR . . . .
C31A C 0.7249(10) 1.2977(11) 0.0264(6) 0.122(3) Uani 1 1 d . . . . .
H31D H 0.767098 1.350587 -0.013020 0.184 Uiso 1 1 calc GR . . . .
H31E H 0.657329 1.268505 -0.019530 0.184 Uiso 1 1 calc GR . . . .
H31F H 0.774636 1.237581 0.047803 0.184 Uiso 1 1 calc GR . . . .
C32A C 0.6018(10) 1.4461(11) 0.0890(9) 0.137(4) Uani 1 1 d . . . . .
H32D H 0.577144 1.485677 0.151081 0.206 Uiso 1 1 calc GR . . . .
H32E H 0.534719 1.412040 0.045988 0.206 Uiso 1 1 calc GR . . . .
H32F H 0.640955 1.497408 0.045346 0.206 Uiso 1 1 calc GR . . . .
C33A C 0.7220(4) 1.0097(3) 0.5004(3) 0.0539(8) Uani 1 1 d . . . . .
H33C H 0.804749 1.030330 0.513413 0.065 Uiso 1 1 calc R . . . .
H33D H 0.711157 0.936014 0.529122 0.065 Uiso 1 1 calc R . . . .
C34A C 0.6871(4) 1.0029(3) 0.3783(3) 0.0541(8) Uani 1 1 d . . . . .
C35A C 0.7730(5) 0.9962(4) 0.3071(4) 0.0687(11) Uani 1 1 d . . . . .
H35A H 0.851567 1.003464 0.334554 0.082 Uiso 1 1 calc R . . . .
C36A C 0.7430(7) 0.9788(6) 0.1956(5) 0.0862(16) Uani 1 1 d . . . . .
H36A H 0.801495 0.974236 0.148992 0.103 Uiso 1 1 calc R . . . .
C37A C 0.6275(7) 0.9681(6) 0.1535(4) 0.0888(17) Uani 1 1 d . . . . .
H37A H 0.607707 0.955784 0.078753 0.107 Uiso 1 1 calc R . . . .
C38A C 0.5415(6) 0.9758(5) 0.2225(5) 0.0803(15) Uani 1 1 d . . . . .
H38A H 0.463253 0.969209 0.194004 0.096 Uiso 1 1 calc R . . . .
C39A C 0.5701(5) 0.9934(4) 0.3346(4) 0.0621(9) Uani 1 1 d . . . . .
H39A H 0.511025 0.998890 0.380493 0.074 Uiso 1 1 calc R . . . .
N1A N 0.8195(3) 1.3184(3) 0.3703(3) 0.0544(7) Uani 1 1 d . . . . .
H1AB H 0.749488 1.340486 0.373373 0.065 Uiso 1 1 calc R . . . .
N16A N 0.6727(3) 1.2086(2) 0.5341(2) 0.0461(6) Uani 1 1 d . . . . .
O1A O 0.9543(3) 1.2045(4) 0.4527(3) 0.0748(9) Uani 1 1 d . . . . .
O2A O 0.7121(4) 0.9847(3) 0.7177(3) 0.0718(9) Uani 1 1 d . . . . .
O3A O 0.6697(4) 1.1621(4) 0.7512(3) 0.0761(9) Uani 1 1 d . . . . .
O4A O 0.6033(3) 1.3651(2) 0.4559(3) 0.0567(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.544(5) . ?
C1 C24 1.543(5) . ?
C1 N2 1.481(5) . ?
C2 C3 1.540(7) . ?
C3 C4 1.458(7) . ?
C4 C5 1.194(7) . ?
C5 C6 1.438(7) . ?
C6 C7 1.402(8) . ?
C6 C11 1.401(8) . ?
C7 C8 1.389(9) . ?
C8 C9 1.382(11) . ?
C9 C10 1.369(10) . ?
C10 C11 1.400(7) . ?
C11 C12 1.421(8) . ?
C12 C13 1.194(9) . ?
C13 C14 1.438(9) . ?
C14 O2 1.456(6) . ?
C15 C16 1.535(5) . ?
C15 O2 1.344(6) . ?
C15 O3 1.171(6) . ?
C16 C33 1.527(5) . ?
C16 N2 1.469(5) . ?
C17 C18 1.493(6) . ?
C17 N2 1.365(4) . ?
C17 O4 1.226(5) . ?
C18 C19 1.394(7) . ?
C18 C23 1.393(7) . ?
C19 C20 1.389(8) . ?
C20 C21 1.392(14) . ?
C21 C22 1.362(13) . ?
C22 C23 1.384(9) . ?
C24 N1 1.340(5) . ?
C24 O1 1.227(5) . ?
C25 C26 1.521(6) . ?
C25 C27 1.531(7) . ?
C25 C28 1.551(6) . ?
C25 N1 1.490(5) . ?
C28 C29 1.544(8) . ?
C29 C30 1.520(9) . ?
C29 C31 1.525(8) . ?
C29 C32 1.535(8) . ?
C33 C34 1.511(5) . ?
C34 C35 1.391(6) . ?
C34 C39 1.388(6) . ?
C35 C36 1.406(9) . ?
C36 C37 1.361(13) . ?
C37 C38 1.373(11) . ?
C38 C39 1.382(7) . ?
C1A C2A 1.540(5) . ?
C1A C24A 1.543(5) . ?
C1A N16A 1.486(5) . ?
C2A C3A 1.538(6) . ?
C3A C4A 1.458(7) . ?
C4A C5A 1.208(8) . ?
C5A C6A 1.430(7) . ?
C6A C7A 1.402(9) . ?
C6A C11A 1.400(9) . ?
C7A C8A 1.382(10) . ?
C8A C9A 1.367(13) . ?
C9A C10A 1.383(10) . ?
C10A C11A 1.397(7) . ?
C11A C12A 1.434(7) . ?
C12A C13A 1.191(8) . ?
C13A C14A 1.454(8) . ?
C14A O2A 1.457(6) . ?
C15A C16A 1.541(5) . ?
C15A O2A 1.327(6) . ?
C15A O3A 1.192(6) . ?
C16A C33A 1.532(6) . ?
C16A N16A 1.461(4) . ?
C17A C18A 1.496(5) . ?
C17A N16A 1.354(5) . ?
C17A O4A 1.231(5) . ?
C18A C19A 1.392(6) . ?
C18A C23A 1.391(6) . ?
C19A C20A 1.391(7) . ?
C20A C21A 1.370(11) . ?
C21A C22A 1.354(11) . ?
C22A C23A 1.396(8) . ?
C24A N1A 1.334(5) . ?
C24A O1A 1.228(6) . ?
C25A C26A 1.526(7) . ?
C25A C27A 1.519(8) . ?
C25A C28A 1.552(8) . ?
C25A N1A 1.487(5) . ?
C28A C29A 1.531(9) . ?
C29A C30A 1.517(9) . ?
C29A C31A 1.527(10) . ?
C29A C32A 1.532(10) . ?
C33A C34A 1.513(5) . ?
C34A C35A 1.390(7) . ?
C34A C39A 1.395(7) . ?
C35A C36A 1.388(8) . ?
C36A C37A 1.373(11) . ?
C37A C38A 1.373(11) . ?
C38A C39A 1.393(7) . ?

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
C24 C1 C2 111.2(3) . . ?
N2 C1 C2 112.6(3) . . ?
N2 C1 C24 115.7(3) . . ?
C3 C2 C1 112.3(4) . . ?
C4 C3 C2 115.2(4) . . ?
C5 C4 C3 177.3(6) . . ?
C4 C5 C6 178.2(7) . . ?
C7 C6 C5 121.2(5) . . ?
C11 C6 C5 119.7(5) . . ?
C11 C6 C7 119.1(5) . . ?
C8 C7 C6 120.2(6) . . ?
C9 C8 C7 119.8(6) . . ?
C10 C9 C8 121.0(5) . . ?
C9 C10 C11 120.0(6) . . ?
C6 C11 C12 119.0(4) . . ?
C10 C11 C6 119.9(5) . . ?
C10 C11 C12 121.1(5) . . ?
C13 C12 C11 176.9(6) . . ?
C12 C13 C14 178.1(7) . . ?
C13 C14 O2 111.6(4) . . ?
O2 C15 C16 111.7(4) . . ?
O3 C15 C16 124.3(4) . . ?
O3 C15 O2 123.8(4) . . ?
C33 C16 C15 109.0(3) . . ?
N2 C16 C15 112.8(3) . . ?
N2 C16 C33 113.7(3) . . ?
N2 C17 C18 118.2(3) . . ?
O4 C17 C18 119.2(3) . . ?
O4 C17 N2 122.6(4) . . ?
C19 C18 C17 120.8(4) . . ?
C23 C18 C17 118.6(4) . . ?
C23 C18 C19 120.1(5) . . ?
C20 C19 C18 118.9(6) . . ?
C19 C20 C21 120.3(7) . . ?
C22 C21 C20 120.5(6) . . ?
C21 C22 C23 120.1(7) . . ?
C22 C23 C18 120.0(6) . . ?
N1 C24 C1 116.6(3) . . ?
O1 C24 C1 118.4(4) . . ?
O1 C24 N1 124.9(4) . . ?
C26 C25 C27 109.1(4) . . ?
C26 C25 C28 113.7(4) . . ?
C27 C25 C28 107.3(4) . . ?
N1 C25 C26 111.7(4) . . ?
N1 C25 C27 108.0(4) . . ?
N1 C25 C28 106.8(3) . . ?
C29 C28 C25 124.8(4) . . ?
C30 C29 C28 113.5(4) . . ?
C30 C29 C31 109.3(5) . . ?
C30 C29 C32 108.2(6) . . ?
C31 C29 C28 113.2(5) . . ?
C31 C29 C32 107.2(5) . . ?
C32 C29 C28 105.1(5) . . ?
C34 C33 C16 114.1(3) . . ?
C35 C34 C33 119.0(4) . . ?
C39 C34 C33 121.9(4) . . ?
C39 C34 C35 118.9(4) . . ?
C34 C35 C36 119.7(6) . . ?
C37 C36 C35 120.5(6) . . ?
C36 C37 C38 119.6(5) . . ?
C37 C38 C39 121.1(6) . . ?
C38 C39 C34 120.1(5) . . ?
C24 N1 C25 125.5(3) . . ?
C16 N2 C1 116.2(3) . . ?
C17 N2 C1 121.4(3) . . ?
C17 N2 C16 122.0(3) . . ?
C15 O2 C14 113.3(4) . . ?
C2A C1A C24A 111.3(3) . . ?
N16A C1A C2A 112.6(3) . . ?
N16A C1A C24A 115.6(3) . . ?
C3A C2A C1A 111.4(4) . . ?
C4A C3A C2A 114.9(4) . . ?
C5A C4A C3A 176.0(5) . . ?
C4A C5A C6A 174.7(6) . . ?
C7A C6A C5A 119.8(6) . . ?
C11A C6A C5A 122.6(5) . . ?
C11A C6A C7A 117.6(5) . . ?
C8A C7A C6A 122.1(8) . . ?
C9A C8A C7A 119.3(7) . . ?
C8A C9A C10A 120.6(6) . . ?
C9A C10A C11A 120.3(6) . . ?
C6A C11A C12A 121.2(4) . . ?
C10A C11A C6A 120.0(5) . . ?
C10A C11A C12A 118.8(5) . . ?
C13A C12A C11A 177.7(5) . . ?
C12A C13A C14A 178.2(7) . . ?
C13A C14A O2A 112.4(4) . . ?
O2A C15A C16A 111.8(4) . . ?
O3A C15A C16A 123.5(4) . . ?
O3A C15A O2A 124.7(4) . . ?
C33A C16A C15A 113.2(3) . . ?
N16A C16A C15A 108.6(3) . . ?
N16A C16A C33A 113.3(3) . . ?
N16A C17A C18A 119.0(3) . . ?
O4A C17A C18A 118.8(3) . . ?
O4A C17A N16A 122.1(4) . . ?
C19A C18A C17A 119.9(4) . . ?
C23A C18A C17A 120.4(4) . . ?
C23A C18A C19A 119.1(4) . . ?
C20A C19A C18A 120.0(5) . . ?
C21A C20A C19A 119.9(6) . . ?
C22A C21A C20A 121.0(5) . . ?
C21A C22A C23A 120.2(5) . . ?
C18A C23A C22A 119.8(5) . . ?
N1A C24A C1A 116.8(3) . . ?
O1A C24A C1A 117.9(4) . . ?
O1A C24A N1A 125.3(4) . . ?
C26A C25A C28A 112.5(4) . . ?
C27A C25A C26A 109.7(5) . . ?
C27A C25A C28A 108.9(5) . . ?
N1A C25A C26A 111.3(4) . . ?
N1A C25A C27A 107.5(4) . . ?
N1A C25A C28A 106.7(4) . . ?
C29A C28A C25A 123.6(5) . . ?
C28A C29A C32A 106.4(8) . . ?
C30A C29A C28A 114.0(4) . . ?
C30A C29A C31A 110.2(7) . . ?
C30A C29A C32A 106.1(7) . . ?
C31A C29A C28A 112.3(6) . . ?
C31A C29A C32A 107.2(7) . . ?
C34A C33A C16A 114.8(3) . . ?
C35A C34A C33A 119.7(4) . . ?
C35A C34A C39A 118.4(4) . . ?
C39A C34A C33A 121.7(4) . . ?
C36A C35A C34A 120.8(6) . . ?
C37A C36A C35A 120.4(6) . . ?
C38A C37A C36A 119.5(5) . . ?
C37A C38A C39A 120.8(6) . . ?
C38A C39A C34A 120.1(5) . . ?
C24A N1A C25A 126.7(4) . . ?
C16A N16A C1A 114.9(3) . . ?
C17A N16A C1A 121.9(3) . . ?
C17A N16A C16A 123.1(3) . . ?
C15A O2A C14A 114.8(4) . . ?

_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 1.766
_oxdiff_exptl_absorpt_empirical_full_min 0.483
