# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_d@new
_database_code_depnum_ccdc_archive 'CCDC 1967792'
loop_
_audit_author_name
_audit_author_address
'Debansu Chaudhuri'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H44 N2 O4'
_chemical_formula_sum            'C45 H44 N2 O4'
_chemical_formula_weight         676.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.3782(16)
_cell_length_b                   16.4038(6)
_cell_length_c                   8.0743(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.106(5)
_cell_angle_gamma                90
_cell_volume                     3605.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4337
_cell_measurement_temperature    293
_cell_measurement_theta_max      63.9810
_cell_measurement_theta_min      3.1250
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60569
_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            'reddish red'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_preparation       Solvothermal
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            33847
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.529
_diffrn_reflns_theta_max         66.529
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00 108.00   1.00   10.00    --   26.31  38.00 120.00  137
  2  ω     57.00 121.00   1.00   10.00    --   26.31 178.00-180.00   64
  3  ω    -12.00 102.00   1.00   10.00    --   26.31  57.00-120.00  114
  4  ω     20.00 147.00   1.00   10.00    --   67.16  45.00 -30.00  127
  5  ω    100.00 153.00   1.00   10.00    --   67.16 111.00   0.00   53
  6  ω     57.00 150.00   1.00   10.00    --   67.16 178.00 -60.00   93
  7  ω    102.00 153.00   1.00   10.00    --   67.16 101.00 136.00   51
  8  ω     57.00 150.00   1.00   10.00    --   67.16 178.00-180.00   93
  9  ω    100.00 153.00   1.00   10.00    --   67.16 111.00 -60.00   53
 10  ω    100.00 153.00   1.00   10.00    --   67.16 111.00  90.00   53
 11  ω     36.00 178.00   1.00   10.00    --  108.00  32.00-120.00  142
 12  ω    101.00 178.00   1.00   10.00    --  108.00 104.00  90.00   77
 13  ω    101.00 178.00   1.00   10.00    --  108.00 104.00 -60.00   77
 14  ω     29.00 145.00   1.00   10.00    --  108.00 -65.00 -60.00  116
 15  ω     86.00 178.00   1.00   10.00    --  108.00 138.00-180.00   92
 16  ω     25.00 178.00   1.00   10.00    --  108.00 -32.00 150.00  153
 17  ω     65.00 178.00   1.00   10.00    --  108.00  77.00 -90.00  113
 18  ω     21.00 113.00   1.00   10.00    --  108.00-104.00  30.00   92
 19  ω     21.00 113.00   1.00   10.00    --  108.00-104.00 150.00   92
 20  ω     86.00 178.00   1.00   10.00    --  108.00 138.00   0.00   92
 21  ω    101.00 178.00   1.00   10.00    --  108.00 104.00 150.00   77
 22  ω    101.00 178.00   1.00   10.00    --  108.00 104.00-150.00   77
 23  ω    -29.00  17.00   1.00   10.00    --   26.31 101.00 136.00   46
 24  ω    -55.00  82.00   1.00   10.00    --   26.31 -38.00-120.00  137
 25  ω    -50.00  64.00   1.00   10.00    --   26.31 -57.00 120.00  114
 26  ω     30.00 144.00   1.00   10.00    --   67.16  61.00-120.00  114
 27  ω     20.00 147.00   1.00   10.00    --   67.16  45.00-180.00  127
 28  ω    100.00 153.00   1.00   10.00    --   67.16 111.00 -90.00   53
 29  ω     20.00 147.00   1.00   10.00    --   67.16  45.00  90.00  127
 30  ω    100.00 153.00   1.00   10.00    --   67.16 111.00  30.00   53
 31  ω     24.00 152.00   1.00   10.00    --   67.16  77.00   0.00  128
 32  ω     65.00 151.00   1.00   10.00    --  108.00  77.00  30.00   86
 33  ω     65.00 178.00   1.00   10.00    --  108.00  77.00-120.00  113
 34  ω     21.00 113.00   1.00   10.00    --  108.00-104.00 -60.00   92
 35  ω     36.00 178.00   1.00   10.00    --  108.00  32.00 150.00  142
 36  ω     25.00 178.00   1.00   10.00    --  108.00  21.00  60.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561212000
_diffrn_orient_matrix_UB_12      -0.0119402000
_diffrn_orient_matrix_UB_13      -0.0143333000
_diffrn_orient_matrix_UB_21      0.0073688000
_diffrn_orient_matrix_UB_22      -0.0888561000
_diffrn_orient_matrix_UB_23      0.0593648000
_diffrn_orient_matrix_UB_31      -0.0005367000
_diffrn_orient_matrix_UB_32      0.0280389000
_diffrn_orient_matrix_UB_33      0.1817858000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2777
_reflns_number_total             6280
_reflns_odcompleteness_completeness 97.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (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    ?
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          1.391
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1847P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.3254
_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:
 C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C42(H42A,H42B), C41(H41A,H41B), C35(H35A,H35B), C40(H40A,H40B),
 C44(H44A,H44B), C43(H43A,H43B), C38(H38A,H38B), C36(H36A,H36B), C37(H37A,H37B),
  C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C15(H15), C19(H19), C24(H24), C3(H3), C25(H25), C14(H14), C30(H30),
 C29(H29), C4(H4), C6(H6), C5(H5)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C45(H45A,H45B,H45C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.54702(12) 0.28638(17) 0.2116(4) 0.1075(9) Uani 1 1 d . . . . .
O1 O 0.50386(13) 0.02320(15) 0.2734(4) 0.1178(11) Uani 1 1 d . . . . .
N1 N 0.52587(13) 0.15512(18) 0.2449(4) 0.0884(9) Uani 1 1 d . . . . .
O4 O 0.16914(13) 0.2338(2) 0.8814(4) 0.1273(11) Uani 1 1 d . . . . .
O3 O 0.20288(13) 0.4942(2) 0.7395(5) 0.1327(12) Uani 1 1 d . . . . .
C17 C 0.39993(14) 0.23112(19) 0.4675(4) 0.0760(10) Uani 1 1 d . . . . .
N2 N 0.18484(15) 0.3648(2) 0.8112(5) 0.1090(12) Uani 1 1 d . . . . .
C13 C 0.44225(15) 0.20578(18) 0.3936(4) 0.0748(10) Uani 1 1 d . . . . .
C16 C 0.36745(14) 0.17181(19) 0.5229(4) 0.0770(10) Uani 1 1 d . . . . .
C22 C 0.31418(15) 0.2843(2) 0.6092(4) 0.0792(10) Uani 1 1 d . . . . .
C12 C 0.47478(15) 0.26396(19) 0.3388(4) 0.0798(10) Uani 1 1 d . . . . .
C18 C 0.39038(14) 0.31668(19) 0.4814(4) 0.0768(10) Uani 1 1 d . . . . .
C23 C 0.32384(15) 0.1990(2) 0.5997(4) 0.0797(10) Uani 1 1 d . . . . .
C9 C 0.51790(17) 0.2381(2) 0.2616(5) 0.0881(11) Uani 1 1 d . . . . .
C27 C 0.27106(15) 0.3106(2) 0.6785(4) 0.0829(11) Uani 1 1 d . . . . .
C20 C 0.46562(16) 0.3454(2) 0.3547(5) 0.0837(11) Uani 1 1 d . . . . .
H20 H 0.4872 0.3837 0.3187 0.100 Uiso 1 1 calc R . . . .
C21 C 0.34637(15) 0.3430(2) 0.5524(5) 0.0810(10) Uani 1 1 d . . . . .
C11 C 0.45169(16) 0.1219(2) 0.3770(5) 0.0833(11) Uani 1 1 d . . . . .
C15 C 0.37900(17) 0.0901(2) 0.5026(5) 0.0878(11) Uani 1 1 d . . . . .
H15 H 0.3583 0.0505 0.5386 0.105 Uiso 1 1 calc R . . . .
C19 C 0.42416(16) 0.3708(2) 0.4244(5) 0.0855(11) Uani 1 1 d . . . . .
H19 H 0.4185 0.4264 0.4336 0.103 Uiso 1 1 calc R . . . .
C24 C 0.29078(17) 0.1455(2) 0.6619(5) 0.0912(12) Uani 1 1 d . . . . .
H24 H 0.2962 0.0897 0.6547 0.109 Uiso 1 1 calc R . . . .
C26 C 0.23937(16) 0.2541(2) 0.7414(5) 0.0874(11) Uani 1 1 d . . . . .
C10 C 0.49475(17) 0.0952(2) 0.2969(5) 0.0912(12) Uani 1 1 d . . . . .
C3 C 0.61971(17) 0.1407(2) 0.4393(5) 0.0874(11) Uani 1 1 d . . . . .
H3 H 0.5917 0.1541 0.4890 0.105 Uiso 1 1 calc R . . . .
C25 C 0.25016(17) 0.1726(3) 0.7340(5) 0.0919(12) Uani 1 1 d . . . . .
H25 H 0.2298 0.1348 0.7783 0.110 Uiso 1 1 calc R . . . .
C7 C 0.61589(17) 0.1255(2) 0.2707(5) 0.0876(11) Uani 1 1 d . . . . .
C28 C 0.25966(17) 0.3941(2) 0.6818(5) 0.0927(12) Uani 1 1 d . . . . .
C14 C 0.42010(18) 0.0660(2) 0.4312(5) 0.0919(12) Uani 1 1 d . . . . .
H14 H 0.4264 0.0107 0.4196 0.110 Uiso 1 1 calc R . . . .
C30 C 0.33385(18) 0.4245(2) 0.5633(6) 0.0985(12) Uani 1 1 d . . . . .
H30 H 0.3551 0.4637 0.5289 0.118 Uiso 1 1 calc R . . . .
C2 C 0.66479(19) 0.1364(2) 0.5370(6) 0.0976(13) Uani 1 1 d . . . . .
C32 C 0.19536(19) 0.2820(3) 0.8164(6) 0.1024(13) Uani 1 1 d . . . . .
C29 C 0.29108(19) 0.4495(3) 0.6230(6) 0.1071(14) Uani 1 1 d . . . . .
H29 H 0.2834 0.5048 0.6234 0.129 Uiso 1 1 calc R . . . .
C31 C 0.21387(19) 0.4231(3) 0.7446(6) 0.1038(13) Uani 1 1 d . . . . .
C8 C 0.56779(19) 0.1299(3) 0.1604(6) 0.1046(14) Uani 1 1 d . . . . .
H8A H 0.5715 0.1678 0.0704 0.125 Uiso 1 1 calc R . . . .
H8B H 0.5609 0.0766 0.1112 0.125 Uiso 1 1 calc R . . . .
C4 C 0.7057(2) 0.1144(3) 0.4608(9) 0.1223(17) Uani 1 1 d . . . . .
H4 H 0.7360 0.1102 0.5239 0.147 Uiso 1 1 calc R . . . .
C6 C 0.6581(2) 0.1050(3) 0.1980(7) 0.1190(16) Uani 1 1 d . . . . .
H6 H 0.6563 0.0957 0.0839 0.143 Uiso 1 1 calc R . . . .
C5 C 0.7019(2) 0.0986(4) 0.2938(10) 0.1367(19) Uani 1 1 d . . . . .
H5 H 0.7298 0.0834 0.2448 0.164 Uiso 1 1 calc R . . . .
C1 C 0.6684(2) 0.1567(3) 0.7193(6) 0.1334(18) Uani 1 1 d . . . . .
H1A H 0.6553 0.2103 0.7334 0.200 Uiso 1 1 calc GR . . . .
H1B H 0.7022 0.1552 0.7654 0.200 Uiso 1 1 calc GR . . . .
H1C H 0.6499 0.1177 0.7757 0.200 Uiso 1 1 calc GR . . . .
C33 C 0.1400(3) 0.3944(4) 0.8960(11) 0.158(2) Uani 1 1 d . . . . .
H33 H 0.1285 0.3467 0.9536 0.189 Uiso 1 1 calc R . . . .
C42 C 0.0379(4) 0.3818(8) 0.5333(19) 0.263(5) Uani 1 1 d . . . . .
H42A H 0.0109 0.3791 0.6018 0.316 Uiso 1 1 calc R . . . .
H42B H 0.0412 0.4386 0.5024 0.316 Uiso 1 1 calc R . . . .
C41 C 0.0857(3) 0.3577(5) 0.6464(13) 0.198(3) Uani 1 1 d . . . . .
H41A H 0.0802 0.3053 0.6968 0.238 Uiso 1 1 calc R . . . .
H41B H 0.1119 0.3508 0.5759 0.238 Uiso 1 1 calc R . . . .
C35 C 0.1294(4) 0.4662(7) 1.1703(13) 0.229(4) Uani 1 1 d . . . . .
H35A H 0.1296 0.4124 1.2203 0.275 Uiso 1 1 calc R . . . .
H35B H 0.0957 0.4773 1.1265 0.275 Uiso 1 1 calc R . . . .
C40 C 0.1023(3) 0.4152(7) 0.7791(12) 0.200(3) Uani 1 1 d . . . . .
H40A H 0.1116 0.4651 0.7263 0.240 Uiso 1 1 calc R . . . .
H40B H 0.0741 0.4281 0.8378 0.240 Uiso 1 1 calc R . . . .
C44 C -0.0238(8) 0.3572(18) 0.282(3) 0.431(15) Uani 1 1 d . . . . .
H44A H -0.0461 0.3155 0.3140 0.518 Uiso 1 1 calc R . . . .
H44B H -0.0349 0.4076 0.3289 0.518 Uiso 1 1 calc R . . . .
C43 C 0.0236(4) 0.3389(10) 0.388(2) 0.315(8) Uani 1 1 d . . . . .
H43A H 0.0226 0.2818 0.4184 0.378 Uiso 1 1 calc R . . . .
H43B H 0.0498 0.3447 0.3169 0.378 Uiso 1 1 calc R . . . .
C38 C 0.1571(14) 0.6477(16) 1.442(5) 0.47(2) Uani 1 1 d . . . . .
H38A H 0.1249 0.6651 1.4667 0.563 Uiso 1 1 calc R . . . .
H38B H 0.1720 0.6156 1.5349 0.563 Uiso 1 1 calc R . . . .
C36 C 0.1409(8) 0.5205(11) 1.298(2) 0.380(13) Uani 1 1 d . . . . .
H36A H 0.1130 0.5199 1.3628 0.456 Uiso 1 1 calc R . . . .
H36B H 0.1679 0.4958 1.3683 0.456 Uiso 1 1 calc R . . . .
C45 C -0.0341(11) 0.3646(15) 0.143(5) 0.63(4) Uani 1 1 d . . . . .
H45A H -0.0271 0.3150 0.0872 0.949 Uiso 1 1 calc GR . . . .
H45B H -0.0155 0.4084 0.1022 0.949 Uiso 1 1 calc GR . . . .
H45C H -0.0686 0.3765 0.1221 0.949 Uiso 1 1 calc GR . . . .
C39 C 0.1807(10) 0.7025(17) 1.422(2) 0.421(17) Uani 1 1 d . . . . .
H39A H 0.1712 0.7251 1.3136 0.631 Uiso 1 1 calc GR . . . .
H39B H 0.2146 0.6863 1.4298 0.631 Uiso 1 1 calc GR . . . .
H39C H 0.1764 0.7427 1.5055 0.631 Uiso 1 1 calc GR . . . .
C37 C 0.1528(5) 0.5975(13) 1.285(2) 0.296(9) Uani 1 1 d . . . . .
H37A H 0.1285 0.6230 1.2058 0.355 Uiso 1 1 calc R . . . .
H37B H 0.1840 0.6001 1.2389 0.355 Uiso 1 1 calc R . . . .
C34 C 0.1552(3) 0.4603(5) 1.0387(10) 0.182(3) Uani 1 1 d . . . . .
H34A H 0.1891 0.4496 1.0810 0.218 Uiso 1 1 calc R . . . .
H34B H 0.1545 0.5134 0.9857 0.218 Uiso 1 1 calc R . . . .


_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
O2 C9 1.223(5) . ?
O1 C10 1.226(4) . ?
N1 C9 1.387(5) . ?
N1 C10 1.394(5) . ?
N1 C8 1.456(5) . ?
O4 C32 1.224(5) . ?
O3 C31 1.205(5) . ?
C17 C13 1.420(5) . ?
C17 C16 1.422(5) . ?
C17 C18 1.434(4) . ?
N2 C32 1.388(6) . ?
N2 C31 1.388(6) . ?
N2 C33 1.547(8) . ?
C13 C12 1.408(5) . ?
C13 C11 1.410(4) . ?
C16 C23 1.472(5) . ?
C16 C15 1.390(5) . ?
C22 C23 1.426(5) . ?
C22 C27 1.426(5) . ?
C22 C21 1.415(5) . ?
C12 C9 1.456(6) . ?
C12 C20 1.368(5) . ?
C18 C21 1.454(5) . ?
C18 C19 1.395(5) . ?
C23 C24 1.393(5) . ?
C27 C26 1.401(5) . ?
C27 C28 1.406(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(6) . ?
C21 C30 1.384(5) . ?
C11 C10 1.471(6) . ?
C11 C14 1.363(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.376(6) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.382(6) . ?
C26 C25 1.373(5) . ?
C26 C32 1.477(6) . ?
C3 H3 0.9300 . ?
C3 C7 1.377(5) . ?
C3 C2 1.394(6) . ?
C25 H25 0.9300 . ?
C7 C8 1.511(6) . ?
C7 C6 1.391(7) . ?
C28 C29 1.371(6) . ?
C28 C31 1.479(6) . ?
C14 H14 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.376(6) . ?
C2 C4 1.381(7) . ?
C2 C1 1.503(6) . ?
C29 H29 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.366(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.362(7) . ?
C5 H5 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C40 1.366(9) . ?
C33 C34 1.602(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.565(13) . ?
C42 C43 1.388(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.463(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.374(16) . ?
C35 C34 1.340(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.505(18) . ?
C44 C45 1.14(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.13(3) . ?
C38 C37 1.50(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.312(19) . ?
C45 H45A 0.9671 . ?
C45 H45B 0.9654 . ?
C45 H45C 0.9663 . ?
C39 H39A 0.9614 . ?
C39 H39B 0.9616 . ?
C39 H39C 0.9615 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
C9 N1 C10 123.7(4) . . ?
C9 N1 C8 117.7(4) . . ?
C10 N1 C8 118.6(3) . . ?
C13 C17 C16 119.8(3) . . ?
C13 C17 C18 118.9(3) . . ?
C16 C17 C18 121.3(4) . . ?
C32 N2 C33 117.8(5) . . ?
C31 N2 C32 124.1(4) . . ?
C31 N2 C33 118.0(4) . . ?
C12 C13 C17 120.3(3) . . ?
C12 C13 C11 120.2(4) . . ?
C11 C13 C17 119.4(3) . . ?
C17 C16 C23 119.2(3) . . ?
C15 C16 C17 117.7(4) . . ?
C15 C16 C23 123.1(4) . . ?
C27 C22 C23 118.9(4) . . ?
C21 C22 C23 121.7(4) . . ?
C21 C22 C27 119.4(3) . . ?
C13 C12 C9 120.4(3) . . ?
C20 C12 C13 120.3(4) . . ?
C20 C12 C9 119.3(4) . . ?
C17 C18 C21 119.2(3) . . ?
C19 C18 C17 117.6(4) . . ?
C19 C18 C21 123.2(3) . . ?
C22 C23 C16 118.9(3) . . ?
C24 C23 C16 123.2(3) . . ?
C24 C23 C22 117.9(4) . . ?
O2 C9 N1 119.3(4) . . ?
O2 C9 C12 122.6(3) . . ?
N1 C9 C12 118.1(4) . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 C28 119.4(4) . . ?
C28 C27 C22 119.8(4) . . ?
C12 C20 H20 120.1 . . ?
C12 C20 C19 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C18 119.7(3) . . ?
C30 C21 C22 118.0(4) . . ?
C30 C21 C18 122.2(4) . . ?
C13 C11 C10 119.7(4) . . ?
C14 C11 C13 119.8(4) . . ?
C14 C11 C10 120.5(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C18 C19 H19 118.5 . . ?
C20 C19 C18 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 118.9 . . ?
C27 C26 C32 120.5(4) . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 C32 120.5(4) . . ?
O1 C10 N1 119.4(4) . . ?
O1 C10 C11 122.7(4) . . ?
N1 C10 C11 117.9(3) . . ?
C7 C3 H3 119.3 . . ?
C7 C3 C2 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C3 C7 C8 123.0(4) . . ?
C3 C7 C6 118.8(4) . . ?
C6 C7 C8 118.2(4) . . ?
C27 C28 C31 121.1(4) . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 C31 119.5(4) . . ?
C11 C14 C15 121.1(4) . . ?
C11 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C21 C30 H30 118.8 . . ?
C29 C30 C21 122.4(4) . . ?
C29 C30 H30 118.8 . . ?
C3 C2 C1 120.3(5) . . ?
C4 C2 C3 118.2(5) . . ?
C4 C2 C1 121.5(5) . . ?
O4 C32 N2 121.1(5) . . ?
O4 C32 C26 121.1(4) . . ?
N2 C32 C26 117.8(5) . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
O3 C31 N2 122.0(5) . . ?
O3 C31 C28 121.1(5) . . ?
N2 C31 C28 116.9(4) . . ?
N1 C8 C7 114.7(4) . . ?
N1 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C2 C4 H4 119.7 . . ?
C5 C4 C2 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C33 H33 105.7 . . ?
N2 C33 C34 111.9(5) . . ?
C40 C33 N2 110.5(7) . . ?
C40 C33 H33 105.6 . . ?
C40 C33 C34 116.6(7) . . ?
C34 C33 H33 105.7 . . ?
H42A C42 H42B 106.8 . . ?
C41 C42 H42A 107.2 . . ?
C41 C42 H42B 107.2 . . ?
C43 C42 H42A 107.1 . . ?
C43 C42 H42B 107.3 . . ?
C43 C42 C41 120.5(11) . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C40 C41 C42 116.1(9) . . ?
C40 C41 H41A 108.3 . . ?
C40 C41 H41B 108.3 . . ?
H35A C35 H35B 106.5 . . ?
C36 C35 H35A 106.5 . . ?
C36 C35 H35B 106.7 . . ?
C34 C35 H35A 106.6 . . ?
C34 C35 H35B 106.5 . . ?
C34 C35 C36 123.0(12) . . ?
C33 C40 C41 119.9(9) . . ?
C33 C40 H40A 107.3 . . ?
C33 C40 H40B 107.4 . . ?
C41 C40 H40A 107.4 . . ?
C41 C40 H40B 107.4 . . ?
H40A C40 H40B 106.9 . . ?
H44A C44 H44B 105.5 . . ?
C43 C44 H44A 103.7 . . ?
C43 C44 H44B 104.1 . . ?
C45 C44 H44A 102.8 . . ?
C45 C44 H44B 104.3 . . ?
C45 C44 C43 134(3) . . ?
C42 C43 C44 121.7(15) . . ?
C42 C43 H43A 107.0 . . ?
C42 C43 H43B 106.8 . . ?
C44 C43 H43A 107.3 . . ?
C44 C43 H43B 106.5 . . ?
H43A C43 H43B 106.7 . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.5 . . ?
C39 C38 H38B 109.6 . . ?
C39 C38 C37 108(3) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C35 C36 H36A 105.4 . . ?
C35 C36 H36B 105.6 . . ?
H36A C36 H36B 106.1 . . ?
C37 C36 C35 127.2(17) . . ?
C37 C36 H36A 105.4 . . ?
C37 C36 H36B 105.7 . . ?
C44 C45 H45A 111.6 . . ?
C44 C45 H45B 109.1 . . ?
C44 C45 H45C 110.4 . . ?
H45A C45 H45B 108.1 . . ?
H45A C45 H45C 108.8 . . ?
H45B C45 H45C 108.9 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 110.2 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.2 . . ?
H39A C39 H39C 109.3 . . ?
H39B C39 H39C 109.3 . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 108.0 . . ?
C36 C37 C38 117(2) . . ?
C36 C37 H37A 108.2 . . ?
C36 C37 H37B 107.8 . . ?
H37A C37 H37B 107.2 . . ?
C33 C34 H34A 107.4 . . ?
C33 C34 H34B 107.3 . . ?
C35 C34 C33 120.0(9) . . ?
C35 C34 H34A 107.3 . . ?
C35 C34 H34B 107.4 . . ?
H34A C34 H34B 106.9 . . ?

_olex2_submission_original_sample_id D@New
_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 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.511
