# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp-150_bp-30
_database_code_depnum_ccdc_archive 'CCDC 2043011'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2020-11-07 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H41 N O3'
_chemical_formula_sum            'C43 H41 N O3'
_chemical_formula_weight         619.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9859(3)
_cell_length_b                   12.6291(2)
_cell_length_c                   15.4962(4)
_cell_angle_alpha                72.582(2)
_cell_angle_beta                 77.414(2)
_cell_angle_gamma                80.067(2)
_cell_volume                     1626.71(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11669
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.6660
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17480
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.742
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00 102.00   0.50    1.50    --   45.70 -37.00-120.00  248
  2  ω     55.00 103.00   0.50    6.00    --  100.80 -82.00-120.00   96
  3  ω     72.00  98.00   0.50    6.00    --  100.80 -82.00 -60.00   52
  4  ω     91.00 117.00   0.50    6.00    --  100.80 -82.00   0.00   52
  5  ω     95.00 121.00   0.50    6.00    --  100.80 -82.00  30.00   52
  6  ω     93.00 119.00   0.50    6.00    --  100.80 -82.00 120.00   52
  7  ω     72.00 108.00   0.50    6.00    --  100.80 -82.00  60.00   72
  8  ω     44.00 190.00   0.50    6.00    --  100.80   0.00 -90.00  292
  9  ω    159.00 185.00   0.50    6.00    --  100.80  45.00 -90.00   52
 10  ω     52.00  94.00   0.50    6.00    --  100.80  45.00 -90.00   84
 11  ω     12.00  37.00   0.50    6.00    --  100.80   0.00 -90.00   50
 12  ω     11.00 190.00   0.50    6.00    --  100.80 -15.00 -30.00  358
 13  ω     30.00  63.00   0.50    6.00    --  100.80 -82.00 120.00   66
 14  ω     13.00 113.00   0.50    6.00    --  100.80 -82.00 150.00  200
 15  ω     24.00  49.00   0.50    6.00    --  100.80 -82.00 -60.00   50
 16  ω     19.00 147.00   0.50    6.00    --  100.80 -82.00 -30.00  256
 17  ω     18.00  71.00   0.50    6.00    --  100.80 -77.00 -90.00  106
 18  ω     15.00 108.00   0.50    6.00    --  100.80 -61.00 -30.00  186
 19  ω     23.00 142.00   0.50    6.00    --  100.80 -61.00 150.00  238
 20  ω    -12.00  92.00   0.50    1.50    --   45.70 -82.00   0.00  208
 21  ω    -24.00  68.00   0.50    1.50    --   45.70 -77.00 -30.00  184
 22  ω    -26.00 133.00   0.50    1.50    --   45.70  19.00-150.00  318
 23  ω    -29.00  89.00   0.50    1.50    --   45.70 -82.00-120.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1550083000
_diffrn_orient_matrix_UB_12      0.0111779000
_diffrn_orient_matrix_UB_13      -0.0663195000
_diffrn_orient_matrix_UB_21      -0.0832243000
_diffrn_orient_matrix_UB_22      0.0253457000
_diffrn_orient_matrix_UB_23      -0.0822141000
_diffrn_orient_matrix_UB_31      -0.0178607000
_diffrn_orient_matrix_UB_32      0.1256874000
_diffrn_orient_matrix_UB_33      -0.0070384000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5706
_reflns_number_total             6246
_reflns_odcompleteness_completeness 99.28
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.056
_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)+(0.0624P)²+0.3572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C012(H01D,H01E), C017(H01I,H01J), C018(H01K,H01L), C019(H01M,
 H01N)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013), C015(H015),
 C016(H016)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C014(H01F,H01G,H01H), C01A(H01O,H01P,H01Q), C01B(H01R,
 H01S,H01T)
;
_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
O001 O 0.37474(9) 0.68411(6) 0.11955(5) 0.01932(18) Uani 1 1 d . . . . .
O002 O 0.51001(10) 0.33550(6) 0.31438(5) 0.02111(19) Uani 1 1 d . . . . .
O003 O 0.29334(11) 0.36129(7) 0.04703(6) 0.0258(2) Uani 1 1 d . . . . .
N004 N 0.90513(11) 1.00031(8) 0.66176(6) 0.0176(2) Uani 1 1 d . . . . .
C005 C 0.38081(12) 0.57069(9) 0.13705(7) 0.0150(2) Uani 1 1 d . . . . .
C006 C 0.71062(12) 0.63297(8) 0.31121(7) 0.0143(2) Uani 1 1 d . . . . .
C007 C 0.40243(12) 0.58423(8) 0.35321(7) 0.0137(2) Uani 1 1 d . . . . .
C008 C 0.46279(12) 0.62609(8) 0.41378(7) 0.0138(2) Uani 1 1 d . . . . .
C009 C 0.65037(12) 0.58977(8) 0.25122(7) 0.0140(2) Uani 1 1 d . . . . .
C00A C 0.88609(12) 0.84589(9) 0.61861(7) 0.0150(2) Uani 1 1 d . . . . .
C00B C 0.44161(12) 0.50871(9) 0.21559(7) 0.0144(2) Uani 1 1 d . . . . .
C00C C 0.49860(12) 0.56294(8) 0.27395(7) 0.0139(2) Uani 1 1 d . . . . .
C00D C 0.84319(12) 0.78932(9) 0.56437(7) 0.0149(2) Uani 1 1 d . . . . .
H00D H 0.864730 0.710389 0.577030 0.018 Uiso 1 1 calc R U . . .
C00E C 0.96566(12) 0.81083(9) 0.69624(7) 0.0155(2) Uani 1 1 d . . . . .
C00F C 0.97413(12) 0.90908(9) 0.72004(7) 0.0159(2) Uani 1 1 d . . . . .
C00G C 0.61591(12) 0.65016(8) 0.39245(7) 0.0140(2) Uani 1 1 d . . . . .
C00H C 0.24301(12) 0.56919(8) 0.37439(7) 0.0160(2) Uani 1 1 d . . . . .
H00H H 0.201027 0.542498 0.334731 0.019 Uiso 1 1 calc R U . . .
C00I C 0.45103(12) 0.39232(9) 0.23700(7) 0.0159(2) Uani 1 1 d . . . . .
C00J C 0.74853(13) 0.57623(9) 0.16807(7) 0.0168(2) Uani 1 1 d . . . . .
H00J H 0.709024 0.550923 0.126605 0.020 Uiso 1 1 calc R U . . .
C00K C 0.76850(12) 0.85005(9) 0.49156(7) 0.0170(2) Uani 1 1 d . . . . .
C00L C 0.33144(12) 0.51998(9) 0.08197(7) 0.0173(2) Uani 1 1 d . . . . .
H00L H 0.290649 0.563604 0.028992 0.021 Uiso 1 1 calc R U . . .
C00M C 0.67378(12) 0.69503(9) 0.45578(7) 0.0152(2) Uani 1 1 d . . . . .
H00M H 0.681828 0.648109 0.515655 0.018 Uiso 1 1 calc R U . . .
C00N C 0.85137(13) 0.96329(9) 0.59993(7) 0.0170(2) Uani 1 1 d . . . . .
C00O C 0.86841(12) 0.65301(9) 0.28713(7) 0.0173(2) Uani 1 1 d . . . . .
H00O H 0.911066 0.679002 0.326919 0.021 Uiso 1 1 calc R U . . .
C00P C 0.21199(13) 0.62710(9) 0.51325(7) 0.0185(2) Uani 1 1 d . . . . .
H00P H 0.148049 0.638984 0.567828 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.36266(12) 0.64326(9) 0.49532(7) 0.0164(2) Uani 1 1 d . . . . .
H00Q H 0.402481 0.666471 0.537838 0.020 Uiso 1 1 calc R U . . .
C00R C 0.71479(13) 0.79737(9) 0.43291(7) 0.0179(2) Uani 1 1 d . . . . .
H00R H 0.708767 0.841428 0.371933 0.021 Uiso 1 1 calc R U . . .
C00S C 0.14978(13) 0.59243(9) 0.45047(8) 0.0182(2) Uani 1 1 d . . . . .
H00S H 0.043242 0.585413 0.461468 0.022 Uiso 1 1 calc R U . . .
C00T C 0.40191(13) 0.33850(9) 0.18305(7) 0.0176(2) Uani 1 1 d . . . . .
H00T H 0.408821 0.259315 0.198861 0.021 Uiso 1 1 calc R U . . .
C00U C 1.02710(13) 0.70784(9) 0.74765(8) 0.0194(2) Uani 1 1 d . . . . .
H00U H 1.022309 0.640823 0.732950 0.023 Uiso 1 1 calc R U . . .
C00V C 0.95903(13) 0.63574(10) 0.20851(8) 0.0208(2) Uani 1 1 d . . . . .
H00V H 1.063844 0.648451 0.194777 0.025 Uiso 1 1 calc R U . . .
C00W C 0.34294(13) 0.40368(10) 0.10601(7) 0.0181(2) Uani 1 1 d . . . . .
C00X C 0.75048(14) 1.11965(9) 0.75894(8) 0.0210(2) Uani 1 1 d . . . . .
H00A H 0.791112 1.073852 0.814703 0.025 Uiso 1 1 calc R U . . .
H00B H 0.730544 1.198087 0.762144 0.025 Uiso 1 1 calc R U . . .
C00Y C 1.04380(13) 0.90679(10) 0.79294(8) 0.0197(2) Uani 1 1 d . . . . .
H00Y H 1.049901 0.973396 0.807901 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.89710(13) 0.59874(10) 0.14699(8) 0.0207(2) Uani 1 1 d . . . . .
H00Z H 0.959486 0.589720 0.091116 0.025 Uiso 1 1 calc R U . . .
C010 C 0.73929(14) 0.96704(10) 0.47357(8) 0.0220(2) Uani 1 1 d . . . . .
H010 H 0.691415 1.007863 0.422595 0.026 Uiso 1 1 calc R U . . .
C011 C 0.54629(14) 0.21724(9) 0.33200(8) 0.0226(2) Uani 1 1 d . . . . .
H01A H 0.619357 0.199772 0.279761 0.034 Uiso 1 1 calc R U . . .
H01B H 0.452378 0.182880 0.340707 0.034 Uiso 1 1 calc R U . . .
H01C H 0.592057 0.187890 0.387639 0.034 Uiso 1 1 calc R U . . .
C012 C 0.59893(14) 1.08030(10) 0.75926(8) 0.0225(2) Uani 1 1 d . . . . .
H01D H 0.617922 1.001234 0.757757 0.027 Uiso 1 1 calc R U . . .
H01E H 0.558877 1.124955 0.702994 0.027 Uiso 1 1 calc R U . . .
C013 C 1.09534(14) 0.70537(10) 0.82070(8) 0.0246(3) Uani 1 1 d . . . . .
H013 H 1.136998 0.635847 0.856345 0.030 Uiso 1 1 calc R U . . .
C014 C 0.31084(14) 0.75160(10) 0.04191(8) 0.0214(2) Uani 1 1 d . . . . .
H01F H 0.366939 0.730338 -0.013269 0.032 Uiso 1 1 calc R U . . .
H01G H 0.318965 0.830351 0.034471 0.032 Uiso 1 1 calc R U . . .
H01H H 0.202579 0.740637 0.051034 0.032 Uiso 1 1 calc R U . . .
C015 C 0.77744(15) 1.02509(9) 0.52708(8) 0.0220(2) Uani 1 1 d . . . . .
H015 H 0.754174 1.103903 0.514668 0.026 Uiso 1 1 calc R U . . .
C016 C 1.10352(14) 0.80373(10) 0.84246(8) 0.0234(3) Uani 1 1 d . . . . .
H016 H 1.151326 0.799639 0.892516 0.028 Uiso 1 1 calc R U . . .
C017 C 0.47776(14) 1.09078(9) 0.84330(8) 0.0225(2) Uani 1 1 d . . . . .
H01I H 0.520924 1.050850 0.899508 0.027 Uiso 1 1 calc R U . . .
H01J H 0.453420 1.170607 0.842250 0.027 Uiso 1 1 calc R U . . .
C018 C 0.87288(14) 1.11251(9) 0.67436(8) 0.0205(2) Uani 1 1 d . . . . .
H01K H 0.837850 1.165151 0.619045 0.025 Uiso 1 1 calc R U . . .
H01L H 0.968773 1.135832 0.680651 0.025 Uiso 1 1 calc R U . . .
C019 C 0.32996(15) 1.04401(11) 0.84800(8) 0.0264(3) Uani 1 1 d . . . . .
H01M H 0.352921 0.962799 0.854236 0.032 Uiso 1 1 calc R U . . .
H01N H 0.291387 1.079489 0.789604 0.032 Uiso 1 1 calc R U . . .
C01A C 0.29127(15) 0.24361(10) 0.06976(8) 0.0257(3) Uani 1 1 d . . . . .
H01O H 0.250248 0.225186 0.023056 0.039 Uiso 1 1 calc R U . . .
H01P H 0.226204 0.218477 0.129890 0.039 Uiso 1 1 calc R U . . .
H01Q H 0.395935 0.206146 0.071975 0.039 Uiso 1 1 calc R U . . .
C01B C 0.20448(15) 1.06281(11) 0.92751(9) 0.0287(3) Uani 1 1 d . . . . .
H01R H 0.171157 1.142972 0.917506 0.043 Uiso 1 1 calc R U . . .
H01S H 0.244568 1.033625 0.985136 0.043 Uiso 1 1 calc R U . . .
H01T H 0.117036 1.023904 0.931006 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.3694(13) . ?
O001 C014 1.4219(13) . ?
O002 C00I 1.3654(13) . ?
O002 C011 1.4276(13) . ?
O003 C00W 1.3687(13) . ?
O003 C01A 1.4236(15) . ?
N004 C00F 1.3791(14) . ?
N004 C00N 1.3849(14) . ?
N004 C018 1.4592(14) . ?
C005 C00B 1.4015(15) . ?
C005 C00L 1.3878(15) . ?
C006 C009 1.4421(14) . ?
C006 C00G 1.4104(14) . ?
C006 C00O 1.4319(15) . ?
C007 C008 1.4396(14) . ?
C007 C00C 1.4080(14) . ?
C007 C00H 1.4310(15) . ?
C008 C00G 1.4074(15) . ?
C008 C00Q 1.4334(14) . ?
C009 C00C 1.4062(15) . ?
C009 C00J 1.4326(14) . ?
C00A C00D 1.4004(15) . ?
C00A C00E 1.4496(15) . ?
C00A C00N 1.4150(15) . ?
C00B C00C 1.4977(14) . ?
C00B C00I 1.3982(15) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.3950(15) . ?
C00E C00F 1.4143(15) . ?
C00E C00U 1.3981(15) . ?
C00F C00Y 1.3970(15) . ?
C00G C00M 1.4871(14) . ?
C00H H00H 0.9500 . ?
C00H C00S 1.3674(15) . ?
C00I C00T 1.4001(15) . ?
C00J H00J 0.9500 . ?
C00J C00Z 1.3620(16) . ?
C00K C00R 1.4717(15) . ?
C00K C010 1.4075(16) . ?
C00L H00L 0.9500 . ?
C00L C00W 1.3941(16) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.3286(16) . ?
C00N C015 1.3947(16) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.3640(16) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.3599(16) . ?
C00P C00S 1.4238(16) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.3859(16) . ?
C00U H00U 0.9500 . ?
C00U C013 1.3903(16) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.4227(16) . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00X C012 1.5267(16) . ?
C00X C018 1.5310(16) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.3825(17) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.3846(16) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C012 C017 1.5280(16) . ?
C013 H013 0.9500 . ?
C013 C016 1.3984(18) . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C017 C019 1.5235(17) . ?
C018 H01K 0.9900 . ?
C018 H01L 0.9900 . ?
C019 H01M 0.9900 . ?
C019 H01N 0.9900 . ?
C019 C01B 1.5242(18) . ?
C01A H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01B H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C005 O001 C014 117.26(9) . . ?
C00I O002 C011 118.07(8) . . ?
C00W O003 C01A 118.10(9) . . ?
C00F N004 C00N 108.33(9) . . ?
C00F N004 C018 124.56(9) . . ?
C00N N004 C018 126.36(9) . . ?
O001 C005 C00B 114.65(9) . . ?
O001 C005 C00L 123.28(9) . . ?
C00L C005 C00B 122.07(10) . . ?
C00G C006 C009 119.78(9) . . ?
C00G C006 C00O 122.20(10) . . ?
C00O C006 C009 117.97(9) . . ?
C00C C007 C008 119.91(9) . . ?
C00C C007 C00H 121.86(10) . . ?
C00H C007 C008 118.20(9) . . ?
C00G C008 C007 120.43(9) . . ?
C00G C008 C00Q 121.30(9) . . ?
C00Q C008 C007 118.27(9) . . ?
C00C C009 C006 120.44(9) . . ?
C00C C009 C00J 121.31(9) . . ?
C00J C009 C006 118.25(10) . . ?
C00D C00A C00E 133.88(10) . . ?
C00D C00A C00N 119.82(10) . . ?
C00N C00A C00E 106.30(9) . . ?
C005 C00B C00C 122.27(9) . . ?
C00I C00B C005 117.32(10) . . ?
C00I C00B C00C 120.39(9) . . ?
C007 C00C C00B 120.34(9) . . ?
C009 C00C C007 119.66(9) . . ?
C009 C00C C00B 119.97(9) . . ?
C00A C00D H00D 120.3 . . ?
C00K C00D C00A 119.32(10) . . ?
C00K C00D H00D 120.3 . . ?
C00F C00E C00A 106.18(9) . . ?
C00U C00E C00A 134.53(10) . . ?
C00U C00E C00F 119.28(10) . . ?
N004 C00F C00E 109.74(9) . . ?
N004 C00F C00Y 128.25(10) . . ?
C00Y C00F C00E 122.01(10) . . ?
C006 C00G C00M 121.32(9) . . ?
C008 C00G C006 119.66(9) . . ?
C008 C00G C00M 119.02(9) . . ?
C007 C00H H00H 119.3 . . ?
C00S C00H C007 121.42(10) . . ?
C00S C00H H00H 119.3 . . ?
O002 C00I C00B 115.25(9) . . ?
O002 C00I C00T 122.69(10) . . ?
C00B C00I C00T 122.07(10) . . ?
C009 C00J H00J 119.2 . . ?
C00Z C00J C009 121.62(10) . . ?
C00Z C00J H00J 119.2 . . ?
C00D C00K C00R 123.06(10) . . ?
C00D C00K C010 119.29(10) . . ?
C010 C00K C00R 117.64(10) . . ?
C005 C00L H00L 120.7 . . ?
C005 C00L C00W 118.61(10) . . ?
C00W C00L H00L 120.7 . . ?
C00G C00M H00M 118.3 . . ?
C00R C00M C00G 123.36(9) . . ?
C00R C00M H00M 118.3 . . ?
N004 C00N C00A 109.45(9) . . ?
N004 C00N C015 129.09(10) . . ?
C015 C00N C00A 121.44(10) . . ?
C006 C00O H00O 119.2 . . ?
C00V C00O C006 121.68(10) . . ?
C00V C00O H00O 119.2 . . ?
C00Q C00P H00P 119.9 . . ?
C00Q C00P C00S 120.21(10) . . ?
C00S C00P H00P 119.9 . . ?
C008 C00Q H00Q 119.2 . . ?
C00P C00Q C008 121.53(10) . . ?
C00P C00Q H00Q 119.2 . . ?
C00K C00R H00R 116.4 . . ?
C00M C00R C00K 127.21(10) . . ?
C00M C00R H00R 116.4 . . ?
C00H C00S C00P 120.16(10) . . ?
C00H C00S H00S 119.9 . . ?
C00P C00S H00S 119.9 . . ?
C00I C00T H00T 120.8 . . ?
C00W C00T C00I 118.31(10) . . ?
C00W C00T H00T 120.8 . . ?
C00E C00U H00U 120.6 . . ?
C013 C00U C00E 118.75(11) . . ?
C013 C00U H00U 120.6 . . ?
C00O C00V H00V 119.9 . . ?
C00O C00V C00Z 120.22(10) . . ?
C00Z C00V H00V 119.9 . . ?
O003 C00W C00L 114.41(10) . . ?
O003 C00W C00T 123.97(10) . . ?
C00T C00W C00L 121.61(10) . . ?
H00A C00X H00B 107.7 . . ?
C012 C00X H00A 108.8 . . ?
C012 C00X H00B 108.8 . . ?
C012 C00X C018 113.92(9) . . ?
C018 C00X H00A 108.8 . . ?
C018 C00X H00B 108.8 . . ?
C00F C00Y H00Y 121.3 . . ?
C016 C00Y C00F 117.35(10) . . ?
C016 C00Y H00Y 121.3 . . ?
C00J C00Z C00V 120.12(10) . . ?
C00J C00Z H00Z 119.9 . . ?
C00V C00Z H00Z 119.9 . . ?
C00K C010 H010 118.6 . . ?
C015 C010 C00K 122.72(10) . . ?
C015 C010 H010 118.6 . . ?
O002 C011 H01A 109.5 . . ?
O002 C011 H01B 109.5 . . ?
O002 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00X C012 H01D 109.0 . . ?
C00X C012 H01E 109.0 . . ?
C00X C012 C017 112.81(9) . . ?
H01D C012 H01E 107.8 . . ?
C017 C012 H01D 109.0 . . ?
C017 C012 H01E 109.0 . . ?
C00U C013 H013 119.5 . . ?
C00U C013 C016 120.95(11) . . ?
C016 C013 H013 119.5 . . ?
O001 C014 H01F 109.5 . . ?
O001 C014 H01G 109.5 . . ?
O001 C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00N C015 H015 121.3 . . ?
C010 C015 C00N 117.37(10) . . ?
C010 C015 H015 121.3 . . ?
C00Y C016 C013 121.65(11) . . ?
C00Y C016 H016 119.2 . . ?
C013 C016 H016 119.2 . . ?
C012 C017 H01I 108.9 . . ?
C012 C017 H01J 108.9 . . ?
H01I C017 H01J 107.7 . . ?
C019 C017 C012 113.32(10) . . ?
C019 C017 H01I 108.9 . . ?
C019 C017 H01J 108.9 . . ?
N004 C018 C00X 112.66(9) . . ?
N004 C018 H01K 109.1 . . ?
N004 C018 H01L 109.1 . . ?
C00X C018 H01K 109.1 . . ?
C00X C018 H01L 109.1 . . ?
H01K C018 H01L 107.8 . . ?
C017 C019 H01M 108.9 . . ?
C017 C019 H01N 108.9 . . ?
C017 C019 C01B 113.35(10) . . ?
H01M C019 H01N 107.7 . . ?
C01B C019 H01M 108.9 . . ?
C01B C019 H01N 108.9 . . ?
O003 C01A H01O 109.5 . . ?
O003 C01A H01P 109.5 . . ?
O003 C01A H01Q 109.5 . . ?
H01O C01A H01P 109.5 . . ?
H01O C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C019 C01B H01R 109.5 . . ?
C019 C01B H01S 109.5 . . ?
C019 C01B H01T 109.5 . . ?
H01R C01B H01S 109.5 . . ?
H01R C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C00B C00C -1.41(14) . . . . ?
O001 C005 C00B C00I -179.90(9) . . . . ?
O001 C005 C00L C00W 179.92(9) . . . . ?
O002 C00I C00T C00W 179.66(10) . . . . ?
N004 C00F C00Y C016 179.11(11) . . . . ?
N004 C00N C015 C010 178.10(11) . . . . ?
C005 C00B C00C C007 95.94(12) . . . . ?
C005 C00B C00C C009 -85.99(13) . . . . ?
C005 C00B C00I O002 -179.58(9) . . . . ?
C005 C00B C00I C00T -0.15(15) . . . . ?
C005 C00L C00W O003 -179.19(9) . . . . ?
C005 C00L C00W C00T 0.08(16) . . . . ?
C006 C009 C00C C007 3.52(15) . . . . ?
C006 C009 C00C C00B -174.56(9) . . . . ?
C006 C009 C00J C00Z 2.70(15) . . . . ?
C006 C00G C00M C00R 65.25(14) . . . . ?
C006 C00O C00V C00Z 1.12(17) . . . . ?
C007 C008 C00G C006 -0.06(15) . . . . ?
C007 C008 C00G C00M 179.02(9) . . . . ?
C007 C008 C00Q C00P -3.83(15) . . . . ?
C007 C00H C00S C00P -3.18(16) . . . . ?
C008 C007 C00C C009 -4.23(14) . . . . ?
C008 C007 C00C C00B 173.84(9) . . . . ?
C008 C007 C00H C00S -0.76(15) . . . . ?
C008 C00G C00M C00R -113.82(12) . . . . ?
C009 C006 C00G C008 -0.67(14) . . . . ?
C009 C006 C00G C00M -179.73(9) . . . . ?
C009 C006 C00O C00V 2.16(15) . . . . ?
C009 C00J C00Z C00V 0.58(17) . . . . ?
C00A C00D C00K C00R -177.94(9) . . . . ?
C00A C00D C00K C010 0.66(16) . . . . ?
C00A C00E C00F N004 -0.06(12) . . . . ?
C00A C00E C00F C00Y 179.80(10) . . . . ?
C00A C00E C00U C013 -178.92(12) . . . . ?
C00A C00N C015 C010 -0.04(17) . . . . ?
C00B C005 C00L C00W 0.05(16) . . . . ?
C00B C00I C00T C00W 0.27(16) . . . . ?
C00C C007 C008 C00G 2.53(14) . . . . ?
C00C C007 C008 C00Q -177.99(9) . . . . ?
C00C C007 C00H C00S -178.54(9) . . . . ?
C00C C009 C00J C00Z -177.92(10) . . . . ?
C00C C00B C00I O002 1.90(14) . . . . ?
C00C C00B C00I C00T -178.66(9) . . . . ?
C00D C00A C00E C00F 179.66(11) . . . . ?
C00D C00A C00E C00U -1.5(2) . . . . ?
C00D C00A C00N N004 -179.74(9) . . . . ?
C00D C00A C00N C015 -1.27(16) . . . . ?
C00D C00K C00R C00M 27.46(18) . . . . ?
C00D C00K C010 C015 -2.05(18) . . . . ?
C00E C00A C00D C00K -178.58(11) . . . . ?
C00E C00A C00N N004 -0.10(12) . . . . ?
C00E C00A C00N C015 178.36(10) . . . . ?
C00E C00F C00Y C016 -0.73(16) . . . . ?
C00E C00U C013 C016 -0.34(18) . . . . ?
C00F N004 C00N C00A 0.07(12) . . . . ?
C00F N004 C00N C015 -178.25(11) . . . . ?
C00F N004 C018 C00X -67.26(14) . . . . ?
C00F C00E C00U C013 -0.21(16) . . . . ?
C00F C00Y C016 C013 0.17(17) . . . . ?
C00G C006 C009 C00C -1.06(14) . . . . ?
C00G C006 C009 C00J 178.33(9) . . . . ?
C00G C006 C00O C00V 179.78(10) . . . . ?
C00G C008 C00Q C00P 175.64(10) . . . . ?
C00G C00M C00R C00K 177.94(10) . . . . ?
C00H C007 C008 C00G -175.30(9) . . . . ?
C00H C007 C008 C00Q 4.18(14) . . . . ?
C00H C007 C00C C009 173.52(9) . . . . ?
C00H C007 C00C C00B -8.41(15) . . . . ?
C00I C00B C00C C007 -85.62(12) . . . . ?
C00I C00B C00C C009 92.45(12) . . . . ?
C00I C00T C00W O003 178.96(10) . . . . ?
C00I C00T C00W C00L -0.24(16) . . . . ?
C00J C009 C00C C007 -175.85(9) . . . . ?
C00J C009 C00C C00B 6.07(15) . . . . ?
C00K C010 C015 C00N 1.71(18) . . . . ?
C00L C005 C00B C00C 178.47(9) . . . . ?
C00L C005 C00B C00I -0.02(15) . . . . ?
C00N N004 C00F C00E 0.00(12) . . . . ?
C00N N004 C00F C00Y -179.86(11) . . . . ?
C00N N004 C018 C00X 101.67(12) . . . . ?
C00N C00A C00D C00K 0.93(16) . . . . ?
C00N C00A C00E C00F 0.10(11) . . . . ?
C00N C00A C00E C00U 178.93(12) . . . . ?
C00O C006 C009 C00C 176.63(9) . . . . ?
C00O C006 C009 C00J -3.98(14) . . . . ?
C00O C006 C00G C008 -178.25(9) . . . . ?
C00O C006 C00G C00M 2.69(15) . . . . ?
C00O C00V C00Z C00J -2.55(17) . . . . ?
C00Q C008 C00G C006 -179.52(9) . . . . ?
C00Q C008 C00G C00M -0.44(14) . . . . ?
C00Q C00P C00S C00H 3.64(16) . . . . ?
C00R C00K C010 C015 176.62(11) . . . . ?
C00S C00P C00Q C008 -0.06(16) . . . . ?
C00U C00E C00F N004 -179.11(9) . . . . ?
C00U C00E C00F C00Y 0.76(16) . . . . ?
C00U C013 C016 C00Y 0.36(19) . . . . ?
C00X C012 C017 C019 -175.83(10) . . . . ?
C010 C00K C00R C00M -151.17(12) . . . . ?
C011 O002 C00I C00B -169.91(9) . . . . ?
C011 O002 C00I C00T 10.66(15) . . . . ?
C012 C00X C018 N004 -56.03(13) . . . . ?
C012 C017 C019 C01B -175.37(10) . . . . ?
C014 O001 C005 C00B -178.59(9) . . . . ?
C014 O001 C005 C00L 1.53(15) . . . . ?
C018 N004 C00F C00E 170.62(10) . . . . ?
C018 N004 C00F C00Y -9.23(18) . . . . ?
C018 N004 C00N C00A -170.34(10) . . . . ?
C018 N004 C00N C015 11.34(18) . . . . ?
C018 C00X C012 C017 -178.71(9) . . . . ?
C01A O003 C00W C00L -175.81(10) . . . . ?
C01A O003 C00W C00T 4.94(16) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.869
_oxdiff_exptl_absorpt_empirical_full_min 0.440
####################################################################### 
# 
# 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_exp-496_cbz3ome
_database_code_depnum_ccdc_archive 'CCDC 2043012'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2020-11-07 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H39 N O3'
_chemical_formula_sum            'C42 H39 N O3'
_chemical_formula_weight         605.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.89830(10)
_cell_length_b                   14.1159(4)
_cell_length_c                   25.3397(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5670(10)
_cell_angle_gamma                90
_cell_volume                     3176.69(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2660
_cell_measurement_theta_min      5.2120
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13247
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.518
_diffrn_reflns_theta_min         3.586
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  88.00   0.50    3.00    --    0.00  37.00-150.00   78
  2  ω      4.00  30.00   0.50    3.00    --    0.00  37.00-150.00   52
  3  ω    -31.00  15.00   0.50    3.00    --    0.00 -77.00-180.00   92
  4  ω    -87.00 -43.00   0.50    3.00    --    0.00 -77.00-180.00   88
  5  ω     62.00  89.00   0.50    3.00    --    0.00  37.00 120.00   54
  6  ω    -19.00  36.00   0.50    3.00    --    0.00  37.00 120.00  110
  7  ω    104.00 140.00   0.50    8.64    --  107.20 -82.00  60.00   72
  8  ω    123.00 180.00   0.50    8.64    --  107.20  61.00 -30.00  114
  9  ω    109.00 167.00   0.50    8.64    --  107.20  45.00 150.00  116
 10  ω     28.00 139.00   0.50    8.64    --  107.20 -82.00   0.00  222
 11  ω     25.00 118.00   0.50    8.64    --  107.20 -61.00   0.00  186
 12  ω     69.00 123.00   0.50    8.64    --  107.20 -30.00  30.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324023000
_diffrn_orient_matrix_UB_12      -0.0313746000
_diffrn_orient_matrix_UB_13      0.0563800000
_diffrn_orient_matrix_UB_21      0.0476972000
_diffrn_orient_matrix_UB_22      -0.1018985000
_diffrn_orient_matrix_UB_23      -0.0130197000
_diffrn_orient_matrix_UB_31      0.1635761000
_diffrn_orient_matrix_UB_32      0.0234783000
_diffrn_orient_matrix_UB_33      0.0190004000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5215
_reflns_number_total             5598
_reflns_odcompleteness_completeness 84.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+1.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C011(H01D,H01E), C013(H01F,H01G), C014(H01H,H01I), C015(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C012(H012), C016(H016),
 C01A(H01U)
2.c Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C017(H01L,H01M,H01N), C018(H01O,H01P,H01Q), C019(H01R,
 H01S,H01T)
;
_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
O001 O -0.11821(12) 0.21344(9) 0.77532(4) 0.0301(3) Uani 1 1 d . . . . .
O002 O -0.03773(14) 0.54225(10) 0.77782(5) 0.0363(3) Uani 1 1 d . . . . .
O003 O -0.33678(14) 0.39266(11) 0.90765(5) 0.0403(3) Uani 1 1 d . . . . .
N004 N 0.66924(14) 0.27182(12) 0.38419(5) 0.0296(4) Uani 1 1 d . . . . .
C005 C 0.38403(15) 0.33136(12) 0.61208(5) 0.0225(3) Uani 1 1 d . . . . .
C006 C 0.29380(15) 0.33609(12) 0.65735(5) 0.0231(3) Uani 1 1 d . . . . .
C007 C -0.14493(15) 0.29835(13) 0.79828(6) 0.0246(4) Uani 1 1 d . . . . .
C008 C 0.07868(15) 0.27554(12) 0.60348(6) 0.0236(4) Uani 1 1 d . . . . .
C009 C 0.32022(15) 0.30055(12) 0.56289(5) 0.0223(3) Uani 1 1 d . . . . .
C00A C 0.55136(15) 0.20747(13) 0.45292(6) 0.0251(4) Uani 1 1 d . . . . .
C00B C 0.16779(15) 0.27323(12) 0.55803(6) 0.0228(3) Uani 1 1 d . . . . .
C00C C 0.41275(15) 0.29555(13) 0.51550(5) 0.0238(4) Uani 1 1 d . . . . .
C00D C 0.01684(15) 0.37525(13) 0.73022(6) 0.0245(4) Uani 1 1 d . . . . .
H00D H 0.063920 0.433418 0.722120 0.029 Uiso 1 1 calc R U . . .
C00E C 0.58147(16) 0.29278(13) 0.42657(6) 0.0268(4) Uani 1 1 d . . . . .
C00F C -0.07833(15) 0.37823(13) 0.77560(5) 0.0238(4) Uani 1 1 d . . . . .
C00G C 0.14164(15) 0.30715(13) 0.65278(5) 0.0237(3) Uani 1 1 d . . . . .
C00H C -0.10457(17) 0.46552(13) 0.79971(6) 0.0274(4) Uani 1 1 d . . . . .
C00I C 0.36625(16) 0.36590(13) 0.70665(6) 0.0268(4) Uani 1 1 d . . . . .
H00I H 0.308221 0.370588 0.736768 0.032 Uiso 1 1 calc R U . . .
C00J C -0.25334(17) 0.39355(14) 0.86413(6) 0.0305(4) Uani 1 1 d . . . . .
C00K C 0.46513(15) 0.21028(13) 0.49758(6) 0.0252(4) Uani 1 1 d . . . . .
H00K H 0.442956 0.153256 0.515426 0.030 Uiso 1 1 calc R U . . .
C00L C 0.54058(15) 0.35578(13) 0.61930(6) 0.0260(4) Uani 1 1 d . . . . .
H00L H 0.601353 0.353298 0.589807 0.031 Uiso 1 1 calc R U . . .
C00M C 0.04667(15) 0.30280(13) 0.69879(6) 0.0258(4) Uani 1 1 d . . . . .
H00M H 0.003384 0.243261 0.706534 0.031 Uiso 1 1 calc R U . . .
C00N C 0.62462(16) 0.13219(14) 0.42589(6) 0.0286(4) Uani 1 1 d . . . . .
C00O C 0.09728(16) 0.24332(14) 0.50860(6) 0.0283(4) Uani 1 1 d . . . . .
H00O H 0.154646 0.241881 0.478223 0.034 Uiso 1 1 calc R U . . .
C00P C 0.44580(17) 0.37923(14) 0.48832(6) 0.0293(4) Uani 1 1 d . . . . .
H00P H 0.409830 0.437884 0.500922 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.69551(16) 0.17629(15) 0.38401(6) 0.0291(4) Uani 1 1 d . . . . .
C00R C -0.23076(16) 0.30593(14) 0.84209(6) 0.0279(4) Uani 1 1 d . . . . .
H00R H -0.273601 0.250973 0.856735 0.033 Uiso 1 1 calc R U . . .
C00S C 0.60417(16) 0.38232(14) 0.66714(6) 0.0294(4) Uani 1 1 d . . . . .
H00S H 0.708364 0.397359 0.670805 0.035 Uiso 1 1 calc R U . . .
C00T C 0.51514(17) 0.38767(14) 0.71176(6) 0.0301(4) Uani 1 1 d . . . . .
H00T H 0.559820 0.406466 0.745153 0.036 Uiso 1 1 calc R U . . .
C00U C -0.07589(16) 0.24740(14) 0.59650(6) 0.0291(4) Uani 1 1 d . . . . .
H00U H -0.136479 0.248199 0.626067 0.035 Uiso 1 1 calc R U . . .
C00V C -0.19284(18) 0.47498(14) 0.84332(6) 0.0313(4) Uani 1 1 d . . . . .
H00V H -0.210742 0.535405 0.858193 0.038 Uiso 1 1 calc R U . . .
C00W C -0.13802(17) 0.21962(14) 0.54875(7) 0.0335(4) Uani 1 1 d . . . . .
H00W H -0.241161 0.201906 0.545289 0.040 Uiso 1 1 calc R U . . .
C00X C 0.52928(18) 0.37916(14) 0.44365(6) 0.0308(4) Uani 1 1 d . . . . .
H00X H 0.549642 0.436253 0.425570 0.037 Uiso 1 1 calc R U . . .
C00Y C -0.05020(17) 0.21683(14) 0.50398(6) 0.0326(4) Uani 1 1 d . . . . .
H00Y H -0.094144 0.196496 0.470775 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.78202(18) 0.12267(16) 0.35026(6) 0.0366(5) Uani 1 1 d . . . . .
H00Z H 0.831529 0.152024 0.322406 0.044 Uiso 1 1 calc R U . . .
C010 C -0.1758(2) 0.13013(15) 0.79916(7) 0.0372(4) Uani 1 1 d . . . . .
H01A H -0.148876 0.074265 0.778824 0.056 Uiso 1 1 calc R U . . .
H01B H -0.285669 0.134657 0.799462 0.056 Uiso 1 1 calc R U . . .
H01C H -0.132377 0.124451 0.835519 0.056 Uiso 1 1 calc R U . . .
C011 C 0.71530(18) 0.33826(16) 0.34404(6) 0.0359(5) Uani 1 1 d . . . . .
H01D H 0.652041 0.395828 0.345177 0.043 Uiso 1 1 calc R U . . .
H01E H 0.696334 0.309005 0.308743 0.043 Uiso 1 1 calc R U . . .
C012 C 0.63889(19) 0.03569(15) 0.43363(7) 0.0367(5) Uani 1 1 d . . . . .
H012 H 0.591684 0.005828 0.461846 0.044 Uiso 1 1 calc R U . . .
C013 C 0.88055(19) 0.36729(16) 0.35077(7) 0.0383(5) Uani 1 1 d . . . . .
H01F H 0.943307 0.309336 0.352584 0.046 Uiso 1 1 calc R U . . .
H01G H 0.906609 0.403337 0.319094 0.046 Uiso 1 1 calc R U . . .
C014 C 0.91984(18) 0.42685(15) 0.39935(7) 0.0356(4) Uani 1 1 d . . . . .
H01H H 0.900274 0.389722 0.431356 0.043 Uiso 1 1 calc R U . . .
H01I H 0.854137 0.483484 0.398707 0.043 Uiso 1 1 calc R U . . .
C015 C 1.08467(19) 0.45843(16) 0.40248(7) 0.0417(5) Uani 1 1 d . . . . .
H01J H 1.149574 0.401570 0.401518 0.050 Uiso 1 1 calc R U . . .
H01K H 1.102641 0.497075 0.370880 0.050 Uiso 1 1 calc R U . . .
C016 C 0.7929(2) 0.02707(18) 0.35863(7) 0.0438(5) Uani 1 1 d . . . . .
H016 H 0.849703 -0.010155 0.335796 0.053 Uiso 1 1 calc R U . . .
C017 C -0.0498(3) 0.63182(17) 0.80325(8) 0.0472(5) Uani 1 1 d . . . . .
H01L H 0.006229 0.679498 0.784348 0.071 Uiso 1 1 calc R U . . .
H01M H -0.007874 0.627169 0.839846 0.071 Uiso 1 1 calc R U . . .
H01N H -0.155958 0.650333 0.803019 0.071 Uiso 1 1 calc R U . . .
C018 C -0.3547(2) 0.47987(17) 0.93460(7) 0.0481(5) Uani 1 1 d . . . . .
H01O H -0.407451 0.525232 0.910745 0.072 Uiso 1 1 calc R U . . .
H01P H -0.255479 0.505212 0.946116 0.072 Uiso 1 1 calc R U . . .
H01Q H -0.413481 0.469300 0.965506 0.072 Uiso 1 1 calc R U . . .
C019 C 1.1307(2) 0.51513(16) 0.45127(8) 0.0436(5) Uani 1 1 d . . . . .
H01R H 1.234074 0.537963 0.448941 0.065 Uiso 1 1 calc R U . . .
H01S H 1.125208 0.474970 0.482636 0.065 Uiso 1 1 calc R U . . .
H01T H 1.062702 0.569300 0.453933 0.065 Uiso 1 1 calc R U . . .
C01A C 0.7227(2) -0.01736(17) 0.39991(8) 0.0441(5) Uani 1 1 d . . . . .
H01U H 0.732386 -0.083847 0.404842 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.360(2) . ?
O001 C010 1.431(2) . ?
O002 C00H 1.370(2) . ?
O002 C017 1.426(3) . ?
O003 C00J 1.3675(17) . ?
O003 C018 1.421(3) . ?
N004 C00E 1.3982(18) . ?
N004 C00Q 1.369(3) . ?
N004 C011 1.461(2) . ?
C005 C006 1.4420(17) . ?
C005 C009 1.406(2) . ?
C005 C00L 1.4357(19) . ?
C006 C00G 1.4121(19) . ?
C006 C00I 1.433(2) . ?
C007 C00F 1.413(2) . ?
C007 C00R 1.3902(18) . ?
C008 C00B 1.4388(18) . ?
C008 C00G 1.409(2) . ?
C008 C00U 1.432(2) . ?
C009 C00B 1.4081(19) . ?
C009 C00C 1.4993(18) . ?
C00A C00E 1.411(2) . ?
C00A C00K 1.4068(19) . ?
C00A C00N 1.442(2) . ?
C00B C00O 1.429(2) . ?
C00C C00K 1.378(2) . ?
C00C C00P 1.408(2) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.4705(18) . ?
C00D C00M 1.333(2) . ?
C00E C00X 1.384(3) . ?
C00F C00H 1.401(2) . ?
C00G C00M 1.4832(17) . ?
C00H C00V 1.401(2) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.358(2) . ?
C00J C00R 1.377(3) . ?
C00J C00V 1.387(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00S 1.358(2) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.412(2) . ?
C00N C012 1.381(3) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.363(2) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.392(2) . ?
C00Q C00Z 1.407(2) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.423(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00W 1.356(2) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.418(2) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.369(3) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9900 . ?
C011 H01E 0.9900 . ?
C011 C013 1.526(2) . ?
C012 H012 0.9500 . ?
C012 C01A 1.388(3) . ?
C013 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 C014 1.514(3) . ?
C014 H01H 0.9900 . ?
C014 H01I 0.9900 . ?
C014 C015 1.530(2) . ?
C015 H01J 0.9900 . ?
C015 H01K 0.9900 . ?
C015 C019 1.508(3) . ?
C016 H016 0.9500 . ?
C016 C01A 1.400(3) . ?
C017 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C018 H01O 0.9800 . ?
C018 H01P 0.9800 . ?
C018 H01Q 0.9800 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C01A H01U 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C010 117.82(12) . . ?
C00H O002 C017 118.13(14) . . ?
C00J O003 C018 117.53(15) . . ?
C00E N004 C011 126.39(16) . . ?
C00Q N004 C00E 108.33(14) . . ?
C00Q N004 C011 125.09(14) . . ?
C009 C005 C006 120.36(12) . . ?
C009 C005 C00L 121.48(12) . . ?
C00L C005 C006 118.13(13) . . ?
C00G C006 C005 119.99(13) . . ?
C00G C006 C00I 122.24(12) . . ?
C00I C006 C005 117.68(12) . . ?
O001 C007 C00F 116.14(12) . . ?
O001 C007 C00R 121.93(15) . . ?
C00R C007 C00F 121.92(16) . . ?
C00G C008 C00B 120.54(12) . . ?
C00G C008 C00U 121.55(13) . . ?
C00U C008 C00B 117.89(13) . . ?
C005 C009 C00B 119.72(12) . . ?
C005 C009 C00C 120.87(12) . . ?
C00B C009 C00C 119.41(13) . . ?
C00E C00A C00N 107.42(13) . . ?
C00K C00A C00E 119.07(15) . . ?
C00K C00A C00N 133.50(16) . . ?
C009 C00B C008 119.98(13) . . ?
C009 C00B C00O 121.70(12) . . ?
C00O C00B C008 118.32(12) . . ?
C00K C00C C009 121.26(14) . . ?
C00K C00C C00P 119.12(13) . . ?
C00P C00C C009 119.62(14) . . ?
C00F C00D H00D 115.3 . . ?
C00M C00D H00D 115.3 . . ?
C00M C00D C00F 129.41(15) . . ?
N004 C00E C00A 108.34(15) . . ?
C00X C00E N004 129.87(16) . . ?
C00X C00E C00A 121.79(13) . . ?
C007 C00F C00D 124.89(15) . . ?
C00H C00F C007 116.04(13) . . ?
C00H C00F C00D 119.06(14) . . ?
C006 C00G C00M 122.54(13) . . ?
C008 C00G C006 119.37(12) . . ?
C008 C00G C00M 117.98(12) . . ?
O002 C00H C00F 115.50(13) . . ?
O002 C00H C00V 121.52(16) . . ?
C00F C00H C00V 122.98(16) . . ?
C006 C00I H00I 118.9 . . ?
C00T C00I C006 122.20(13) . . ?
C00T C00I H00I 118.9 . . ?
O003 C00J C00R 114.78(16) . . ?
O003 C00J C00V 123.86(16) . . ?
C00R C00J C00V 121.35(14) . . ?
C00A C00K H00K 119.9 . . ?
C00C C00K C00A 120.16(15) . . ?
C00C C00K H00K 119.9 . . ?
C005 C00L H00L 119.1 . . ?
C00S C00L C005 121.80(13) . . ?
C00S C00L H00L 119.1 . . ?
C00D C00M C00G 125.60(16) . . ?
C00D C00M H00M 117.2 . . ?
C00G C00M H00M 117.2 . . ?
C00Q C00N C00A 105.56(16) . . ?
C012 C00N C00A 134.40(15) . . ?
C012 C00N C00Q 120.01(16) . . ?
C00B C00O H00O 119.2 . . ?
C00Y C00O C00B 121.62(13) . . ?
C00Y C00O H00O 119.2 . . ?
C00C C00P H00P 118.8 . . ?
C00X C00P C00C 122.38(16) . . ?
C00X C00P H00P 118.8 . . ?
N004 C00Q C00N 110.34(14) . . ?
N004 C00Q C00Z 129.20(16) . . ?
C00Z C00Q C00N 120.43(19) . . ?
C007 C00R H00R 120.2 . . ?
C00J C00R C007 119.62(16) . . ?
C00J C00R H00R 120.2 . . ?
C00L C00S H00S 119.9 . . ?
C00L C00S C00T 120.16(13) . . ?
C00T C00S H00S 119.9 . . ?
C00I C00T C00S 120.02(14) . . ?
C00I C00T H00T 120.0 . . ?
C00S C00T H00T 120.0 . . ?
C008 C00U H00U 119.1 . . ?
C00W C00U C008 121.70(13) . . ?
C00W C00U H00U 119.1 . . ?
C00H C00V H00V 121.0 . . ?
C00J C00V C00H 118.07(16) . . ?
C00J C00V H00V 121.0 . . ?
C00U C00W H00W 119.8 . . ?
C00U C00W C00Y 120.49(14) . . ?
C00Y C00W H00W 119.8 . . ?
C00E C00X C00P 117.48(16) . . ?
C00E C00X H00X 121.3 . . ?
C00P C00X H00X 121.3 . . ?
C00O C00Y C00W 119.97(14) . . ?
C00O C00Y H00Y 120.0 . . ?
C00W C00Y H00Y 120.0 . . ?
C00Q C00Z H00Z 120.9 . . ?
C016 C00Z C00Q 118.20(17) . . ?
C016 C00Z H00Z 120.9 . . ?
O001 C010 H01A 109.5 . . ?
O001 C010 H01B 109.5 . . ?
O001 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N004 C011 H01D 108.8 . . ?
N004 C011 H01E 108.8 . . ?
N004 C011 C013 113.87(14) . . ?
H01D C011 H01E 107.7 . . ?
C013 C011 H01D 108.8 . . ?
C013 C011 H01E 108.8 . . ?
C00N C012 H012 120.2 . . ?
C00N C012 C01A 119.53(18) . . ?
C01A C012 H012 120.2 . . ?
C011 C013 H01F 108.7 . . ?
C011 C013 H01G 108.7 . . ?
H01F C013 H01G 107.6 . . ?
C014 C013 C011 114.35(14) . . ?
C014 C013 H01F 108.7 . . ?
C014 C013 H01G 108.7 . . ?
C013 C014 H01H 109.2 . . ?
C013 C014 H01I 109.2 . . ?
C013 C014 C015 112.09(14) . . ?
H01H C014 H01I 107.9 . . ?
C015 C014 H01H 109.2 . . ?
C015 C014 H01I 109.2 . . ?
C014 C015 H01J 108.7 . . ?
C014 C015 H01K 108.7 . . ?
H01J C015 H01K 107.6 . . ?
C019 C015 C014 114.05(15) . . ?
C019 C015 H01J 108.7 . . ?
C019 C015 H01K 108.7 . . ?
C00Z C016 H016 119.1 . . ?
C00Z C016 C01A 121.80(18) . . ?
C01A C016 H016 119.1 . . ?
O002 C017 H01L 109.5 . . ?
O002 C017 H01M 109.5 . . ?
O002 C017 H01N 109.5 . . ?
H01L C017 H01M 109.5 . . ?
H01L C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
O003 C018 H01O 109.5 . . ?
O003 C018 H01P 109.5 . . ?
O003 C018 H01Q 109.5 . . ?
H01O C018 H01P 109.5 . . ?
H01O C018 H01Q 109.5 . . ?
H01P C018 H01Q 109.5 . . ?
C015 C019 H01R 109.5 . . ?
C015 C019 H01S 109.5 . . ?
C015 C019 H01T 109.5 . . ?
H01R C019 H01S 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?
C012 C01A C016 120.0(2) . . ?
C012 C01A H01U 120.0 . . ?
C016 C01A H01U 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C007 C00F C00D -0.6(2) . . . . ?
O001 C007 C00F C00H -179.28(12) . . . . ?
O001 C007 C00R C00J 179.43(13) . . . . ?
O002 C00H C00V C00J -178.26(14) . . . . ?
O003 C00J C00R C007 -178.74(13) . . . . ?
O003 C00J C00V C00H 177.59(14) . . . . ?
N004 C00E C00X C00P -178.59(14) . . . . ?
N004 C00Q C00Z C016 179.08(16) . . . . ?
N004 C011 C013 C014 -67.7(2) . . . . ?
C005 C006 C00G C008 -1.2(2) . . . . ?
C005 C006 C00G C00M 174.82(16) . . . . ?
C005 C006 C00I C00T -1.2(3) . . . . ?
C005 C009 C00B C008 -1.0(3) . . . . ?
C005 C009 C00B C00O 178.68(16) . . . . ?
C005 C009 C00C C00K 103.38(19) . . . . ?
C005 C009 C00C C00P -77.3(2) . . . . ?
C005 C00L C00S C00T -0.7(3) . . . . ?
C006 C005 C009 C00B -0.7(3) . . . . ?
C006 C005 C009 C00C 179.85(15) . . . . ?
C006 C005 C00L C00S 0.3(3) . . . . ?
C006 C00G C00M C00D 58.5(2) . . . . ?
C006 C00I C00T C00S 0.8(3) . . . . ?
C007 C00F C00H O002 179.14(13) . . . . ?
C007 C00F C00H C00V -0.8(2) . . . . ?
C008 C00B C00O C00Y -0.4(3) . . . . ?
C008 C00G C00M C00D -125.44(18) . . . . ?
C008 C00U C00W C00Y 0.6(3) . . . . ?
C009 C005 C006 C00G 1.8(2) . . . . ?
C009 C005 C006 C00I 178.55(16) . . . . ?
C009 C005 C00L C00S -177.60(17) . . . . ?
C009 C00B C00O C00Y 179.94(17) . . . . ?
C009 C00C C00K C00A 179.81(12) . . . . ?
C009 C00C C00P C00X -179.07(13) . . . . ?
C00A C00E C00X C00P 0.3(2) . . . . ?
C00A C00N C00Q N004 -0.19(16) . . . . ?
C00A C00N C00Q C00Z 178.10(13) . . . . ?
C00A C00N C012 C01A -178.44(17) . . . . ?
C00B C008 C00G C006 -0.4(3) . . . . ?
C00B C008 C00G C00M -176.64(15) . . . . ?
C00B C008 C00U C00W -0.2(3) . . . . ?
C00B C009 C00C C00K -76.08(19) . . . . ?
C00B C009 C00C C00P 103.27(18) . . . . ?
C00B C00O C00Y C00W 0.8(3) . . . . ?
C00C C009 C00B C008 178.52(15) . . . . ?
C00C C009 C00B C00O -1.8(3) . . . . ?
C00C C00P C00X C00E -0.7(2) . . . . ?
C00D C00F C00H O002 0.4(2) . . . . ?
C00D C00F C00H C00V -179.56(13) . . . . ?
C00E N004 C00Q C00N 0.54(16) . . . . ?
C00E N004 C00Q C00Z -177.56(15) . . . . ?
C00E N004 C011 C013 105.58(18) . . . . ?
C00E C00A C00K C00C -0.8(2) . . . . ?
C00E C00A C00N C00Q -0.22(16) . . . . ?
C00E C00A C00N C012 178.15(17) . . . . ?
C00F C007 C00R C00J 0.5(2) . . . . ?
C00F C00D C00M C00G 178.31(13) . . . . ?
C00F C00H C00V C00J 1.7(2) . . . . ?
C00G C006 C00I C00T 175.51(17) . . . . ?
C00G C008 C00B C009 1.5(2) . . . . ?
C00G C008 C00B C00O -178.11(16) . . . . ?
C00G C008 C00U C00W 178.00(18) . . . . ?
C00I C006 C00G C008 -177.81(16) . . . . ?
C00I C006 C00G C00M -1.8(3) . . . . ?
C00K C00A C00E N004 179.51(12) . . . . ?
C00K C00A C00E C00X 0.4(2) . . . . ?
C00K C00A C00N C00Q -178.98(15) . . . . ?
C00K C00A C00N C012 -0.6(3) . . . . ?
C00K C00C C00P C00X 0.3(2) . . . . ?
C00L C005 C006 C00G -176.13(16) . . . . ?
C00L C005 C006 C00I 0.6(2) . . . . ?
C00L C005 C009 C00B 177.17(15) . . . . ?
C00L C005 C009 C00C -2.3(3) . . . . ?
C00L C00S C00T C00I 0.2(3) . . . . ?
C00M C00D C00F C007 7.5(2) . . . . ?
C00M C00D C00F C00H -173.85(15) . . . . ?
C00N C00A C00E N004 0.55(16) . . . . ?
C00N C00A C00E C00X -178.56(14) . . . . ?
C00N C00A C00K C00C 177.85(15) . . . . ?
C00N C00Q C00Z C016 1.2(2) . . . . ?
C00N C012 C01A C016 0.5(3) . . . . ?
C00P C00C C00K C00A 0.5(2) . . . . ?
C00Q N004 C00E C00A -0.67(16) . . . . ?
C00Q N004 C00E C00X 178.34(15) . . . . ?
C00Q N004 C011 C013 -79.9(2) . . . . ?
C00Q C00N C012 C01A -0.3(2) . . . . ?
C00Q C00Z C016 C01A -1.0(3) . . . . ?
C00R C007 C00F C00D 178.35(13) . . . . ?
C00R C007 C00F C00H -0.3(2) . . . . ?
C00R C00J C00V C00H -1.5(2) . . . . ?
C00U C008 C00B C009 179.79(16) . . . . ?
C00U C008 C00B C00O 0.1(2) . . . . ?
C00U C008 C00G C006 -178.62(16) . . . . ?
C00U C008 C00G C00M 5.2(3) . . . . ?
C00U C00W C00Y C00O -0.8(3) . . . . ?
C00V C00J C00R C007 0.4(2) . . . . ?
C00Z C016 C01A C012 0.2(3) . . . . ?
C010 O001 C007 C00F 176.16(14) . . . . ?
C010 O001 C007 C00R -2.8(2) . . . . ?
C011 N004 C00E C00A 174.61(14) . . . . ?
C011 N004 C00E C00X -6.4(3) . . . . ?
C011 N004 C00Q C00N -174.82(14) . . . . ?
C011 N004 C00Q C00Z 7.1(2) . . . . ?
C011 C013 C014 C015 -176.85(16) . . . . ?
C012 C00N C00Q N004 -178.85(14) . . . . ?
C012 C00N C00Q C00Z -0.6(2) . . . . ?
C013 C014 C015 C019 -177.94(17) . . . . ?
C017 O002 C00H C00F -174.87(15) . . . . ?
C017 O002 C00H C00V 5.1(2) . . . . ?
C018 O003 C00J C00R 175.42(15) . . . . ?
C018 O003 C00J C00V -3.7(2) . . . . ?

_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 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.595
