# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c1-of_auto
_database_code_depnum_ccdc_archive 'CCDC 2331258'
loop_
_audit_author_name
_audit_author_address
'AAYOOSH SINGH'
;BANARAS HINDU UNIVESITY
India
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-06-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
singvp@yahoo.co.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2.999(C20 H21 N3 O3.99), 1[CH3CH2OH], 0.5[CH3CH2OH]'
_chemical_formula_sum            'C59.98 H62.98 N8.99 O11.97'
_chemical_formula_weight         1101.31
_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                   14.9321(4)
_cell_length_b                   13.0338(3)
_cell_length_c                   30.6182(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.843(3)
_cell_angle_gamma                90
_cell_volume                     5916.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12471
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.9920
_cell_measurement_theta_min      2.8930
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2326
_exptl_crystal_preparation       'Slow evoporation in Methanol'
_exptl_crystal_recrystallization_method 
'Slow evoporation in methanol over 4 days'
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43142
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.192
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -24.00   0.50    4.45    --  -40.83 136.00  22.00   98
  2  ω    -61.00 -34.00   0.50    4.45    --  -40.83 133.00-155.00   54
  3  ω     63.00  97.00   0.50    4.45    --   40.83-136.00 -41.00   68
  4  ω     43.00  68.00   0.50    4.45    --   40.83-133.00 136.00   50
  5  ω   -119.00 -65.00   0.50    4.45    --  -82.50-136.00 -41.00  108
  6  ω   -110.00 -84.00   0.50    4.45    --  -82.50-133.00 136.00   52
  7  ω    100.00 130.00   0.50    4.45    --  104.00 136.00  22.00   60
  8  ω     64.00 121.00   0.50    4.45    --  104.00-136.00 -41.00  114
  9  ω     45.00  85.00   0.50    4.45    --  104.00-133.00 136.00   80
 10  ω   -101.00 -60.00   0.50    4.45    --  -40.83 -54.00 -60.00   82
 11  ω    -15.00  25.00   0.50    4.45    --  -40.83  21.00 -60.00   80
 12  ω    -25.00  27.00   0.50    4.45    --  -40.83  21.00-120.00  104
 13  ω    -31.00  27.00   0.50    4.45    --   40.83 -21.00-180.00  116
 14  ω    -22.00  17.00   0.50    4.45    --   40.83 -11.00-150.00   78
 15  ω    -28.00  -3.00   0.50    4.45    --   40.83 -21.00  60.00   50
 16  ω    -20.00  43.00   0.50    4.45    --   40.83 -43.00 -90.00  126
 17  ω     24.00  92.00   0.50    4.45    --   40.83  43.00  60.00  136
 18  ω     58.00  97.00   0.50    4.45    --   40.83-138.00  30.00   78
 19  ω     21.00  54.00   0.50    4.45    --   40.83 -65.00 -30.00   66
 20  ω     21.00  75.00   0.50    4.45    --   40.83-104.00 150.00  108
 21  ω    -41.00 -15.00   0.50    4.45    --  -82.50  42.00 -90.00   52
 22  ω   -140.00 -63.00   0.50    4.45    --  -82.50 -50.00 -30.00  154
 23  ω    -54.00 -22.00   0.50    4.45    --  -82.50  50.00-120.00   64
 24  ω     32.00  76.00   0.50    4.45    --  104.00 -93.00-150.00   88
 25  ω     89.00 133.00   0.50    4.45    --  104.00  25.00 -60.00   88
 26  ω     34.00  59.00   0.50    4.45    --  104.00 -93.00 -60.00   50
 27  ω    140.00 166.00   0.50    4.45    --  104.00  93.00  60.00   52
 28  ω     39.00  64.00   0.50    4.45    --  104.00-111.00  30.00   50
 29  ω    142.00 167.00   0.50    4.45    --  104.00 111.00-120.00   50
 30  ω     89.00 116.00   0.50    4.45    --  104.00  50.00   0.00   54
 31  ω     38.00 117.00   0.50    4.45    --  104.00-133.00 150.00  158
 32  ω     99.00 125.00   0.50    4.45    --  104.00  25.00  60.00   52
 33  ω     59.00  96.00   0.50    4.45    --  104.00-111.00 -60.00   74
 34  ω    128.00 153.00   0.50    4.45    --  104.00 111.00-180.00   50
 35  ω     44.00 118.00   0.50    4.45    --  104.00-133.00-180.00  148
 36  ω     83.00 108.00   0.50    4.45    --  104.00-111.00-150.00   50
 37  ω    140.00 174.00   0.50    4.45    --  104.00  25.00 -60.00   68
 38  ω     41.00  66.00   0.50    4.45    --  104.00-111.00-150.00   50
 39  ω     56.00  81.00   0.50    4.45    --  104.00 -93.00  60.00   50
 40  ω    106.00 133.00   0.50    4.45    --  104.00 111.00-120.00   54
 41  ω     88.00 152.00   0.50    4.45    --  104.00  50.00 -30.00  128
 42  ω     90.00 151.00   0.50    4.45    --  104.00  33.00  90.00  122
 43  ω     85.00 118.00   0.50    4.45    --  104.00-133.00-150.00   66
 44  ω     36.00  91.00   0.50    4.45    --  104.00 -93.00  30.00  110
 45  ω     38.00  64.00   0.50    4.45    --  104.00-133.00-150.00   52
 46  ω     43.00  68.00   0.50    4.45    --  104.00 -59.00  60.00   50
 47  ω     73.00  99.00   0.50    4.45    --  104.00 -77.00 -60.00   52
 48  ω     44.00  94.00   0.50    4.45    --  104.00 -77.00 -30.00  100
 49  ω     36.00  61.00   0.50    4.45    --  104.00 -68.00 -60.00   50
 50  ω     48.00  75.00   0.50    4.45    --  104.00 -68.00-150.00   54
 51  ω     47.00  72.00   0.50    4.45    --  104.00 -68.00 -30.00   50
 52  ω     50.00  88.00   0.50    4.45    --  104.00-133.00   0.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165582000
_diffrn_orient_matrix_UB_12      -0.1166570000
_diffrn_orient_matrix_UB_13      0.0013951000
_diffrn_orient_matrix_UB_21      0.1018877000
_diffrn_orient_matrix_UB_22      0.0188580000
_diffrn_orient_matrix_UB_23      0.0118240000
_diffrn_orient_matrix_UB_31      -0.0121794000
_diffrn_orient_matrix_UB_32      -0.0012452000
_diffrn_orient_matrix_UB_33      0.0492516000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6491
_reflns_number_total             11430
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.045
_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)+(0.1379P)²+0.0898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2294
_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. Others
 Fixed Sof: N9(0.99) O1(0.99) O5(0.99) O9(0.99) C41(0.99) H41(0.99) C21(0.99)
 H21(0.99)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C57(H57A,H57B), C37(H37A,H37B), C39(H39A,
 H39B), C59(H59A,H59B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N1(H1), N7(H7), C9(H9), C29(H29), C34(H34), C14(H14), C54(H54),
 C49(H49), C12(H12), C11(H11), C52(H52), C31(H31), C51(H51), C32(H32), C43(H43),
  C3(H3), C23(H23), C2(H2), C22(H22), C1(H1A), C41(H41), C42(H42), C21(H21)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C58(H58A,H58B,H58C), C40(H40A,H40B,H40C), C18(H18A,H18B,
 H18C), C38(H38A,H38B,H38C), C60(H60A,H60B,H60C)
;
_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
O4 O 0.48657(10) 1.12119(11) 0.70793(5) 0.0708(4) Uani 1 1 d . . . . .
O8 O 0.52437(10) 0.86228(10) 0.63788(5) 0.0711(4) Uani 1 1 d . . . . .
O12 O 0.50246(10) 0.35934(11) 0.54677(5) 0.0727(4) Uani 1 1 d . . . . .
O7 O 0.42787(11) 0.90893(11) 0.58201(6) 0.0817(5) Uani 1 1 d . . . . .
O3 O 0.58104(11) 1.07372(11) 0.76443(6) 0.0828(5) Uani 1 1 d . . . . .
O11 O 0.59783(12) 0.40828(12) 0.60231(6) 0.0880(5) Uani 1 1 d . . . . .
N2 N 0.66821(11) 1.21527(14) 0.81565(6) 0.0662(4) Uani 1 1 d . . . . .
N5 N 0.34786(12) 0.76790(13) 0.52869(6) 0.0661(4) Uani 1 1 d . . . . .
N8 N 0.68070(12) 0.26881(15) 0.65573(6) 0.0714(5) Uani 1 1 d . . . . .
N4 N 0.28938(13) 0.74709(14) 0.49183(6) 0.0733(5) Uani 1 1 d . . . . .
H4 H 0.276798 0.686841 0.481408 0.088 Uiso 1 1 calc R U . . .
N1 N 0.72920(12) 1.23567(14) 0.85118(6) 0.0715(5) Uani 1 1 d . . . . .
H1 H 0.748256 1.295726 0.859371 0.086 Uiso 1 1 calc R U . . .
N7 N 0.74001(12) 0.24966(15) 0.69211(6) 0.0764(5) Uani 1 1 d . . . . .
H7 H 0.753685 0.189911 0.702812 0.092 Uiso 1 1 calc R U . . .
N3 N 0.26861(13) 1.19309(15) 0.58614(6) 0.0764(5) Uani 1 1 d . . . . .
O2 O 0.72529(14) 1.06155(13) 0.86070(7) 0.1088(6) Uani 1 1 d . . . . .
N6 N 0.74741(13) 0.79356(16) 0.75812(7) 0.0806(5) Uani 1 1 d . . . . .
O6 O 0.27383(15) 0.92171(13) 0.48949(8) 0.1204(7) Uani 1 1 d . . . . .
N9 N 0.28177(15) 0.28606(16) 0.42693(7) 0.0862(6) Uani 0.99 1 d . . P . .
C28 C 0.45368(14) 0.72882(15) 0.59098(7) 0.0632(5) Uani 1 1 d . . . . .
O10 O 0.75200(15) 0.42424(14) 0.69354(8) 0.1253(8) Uani 1 1 d . . . . .
O1 O 0.84397(15) 1.07618(16) 0.93522(8) 0.1159(7) Uani 0.99 1 d . . P . .
C8 C 0.56383(13) 1.25380(15) 0.75280(7) 0.0630(5) Uani 1 1 d . . . . .
C48 C 0.57564(14) 0.22721(16) 0.59373(7) 0.0653(5) Uani 1 1 d . . . . .
C35 C 0.57440(14) 0.79035(15) 0.66334(7) 0.0632(5) Uani 1 1 d . . . . .
C27 C 0.39172(14) 0.69761(16) 0.55265(7) 0.0640(5) Uani 1 1 d . . . . .
C30 C 0.56451(14) 0.68671(15) 0.65333(7) 0.0646(5) Uani 1 1 d . . . . .
C50 C 0.46633(15) 0.18263(16) 0.53167(7) 0.0672(6) Uani 1 1 d . . . . .
C15 C 0.44014(14) 1.19301(16) 0.68156(7) 0.0630(5) Uani 1 1 d . . . . .
C10 C 0.45480(15) 1.29735(15) 0.69012(7) 0.0646(5) Uani 1 1 d . . . . .
C13 C 0.32901(15) 1.22701(17) 0.61992(7) 0.0676(5) Uani 1 1 d . . . . .
C7 C 0.62789(14) 1.28497(16) 0.79021(7) 0.0638(5) Uani 1 1 d . . . . .
C9 C 0.51745(15) 1.32551(16) 0.72599(8) 0.0673(5) Uani 1 1 d . . . . .
H9 H 0.527920 1.394798 0.731796 0.081 Uiso 1 1 calc R U . . .
C55 C 0.45389(14) 0.28712(15) 0.52144(7) 0.0650(5) Uani 1 1 d . . . . .
C36 C 0.46533(15) 0.83666(16) 0.60177(7) 0.0662(5) Uani 1 1 d . . . . .
C29 C 0.50285(15) 0.65833(16) 0.61664(7) 0.0677(6) Uani 1 1 d . . . . .
H29 H 0.495534 0.589108 0.609745 0.081 Uiso 1 1 calc R U . . .
C16 C 0.54667(15) 1.14657(16) 0.74367(7) 0.0654(5) Uani 1 1 d . . . . .
C34 C 0.63274(14) 0.82760(17) 0.69757(7) 0.0689(6) Uani 1 1 d . . . . .
H34 H 0.635824 0.897668 0.703294 0.083 Uiso 1 1 calc R U . . .
C14 C 0.38032(14) 1.15726(16) 0.64778(7) 0.0683(6) Uani 1 1 d . . . . .
H14 H 0.373460 1.087031 0.643168 0.082 Uiso 1 1 calc R U . . .
C54 C 0.39464(15) 0.32259(16) 0.48750(8) 0.0704(6) Uani 1 1 d . . . . .
H54 H 0.389352 0.392670 0.482093 0.085 Uiso 1 1 calc R U . . .
C47 C 0.63800(14) 0.19846(16) 0.63160(7) 0.0674(6) Uani 1 1 d . . . . .
C56 C 0.56147(15) 0.33513(16) 0.58258(8) 0.0690(6) Uani 1 1 d . . . . .
C33 C 0.68814(15) 0.75861(17) 0.72407(7) 0.0684(6) Uani 1 1 d . . . . .
C49 C 0.52738(15) 0.15545(16) 0.56788(7) 0.0694(6) Uani 1 1 d . . . . .
H49 H 0.535670 0.086334 0.574759 0.083 Uiso 1 1 calc R U . . .
O5 O 0.16086(17) 0.90933(18) 0.41337(8) 0.1300(8) Uani 0.99 1 d . . P . .
C53 C 0.34103(16) 0.25203(17) 0.46046(8) 0.0716(6) Uani 1 1 d . . . . .
C12 C 0.34300(16) 1.33303(17) 0.62832(8) 0.0729(6) Uani 1 1 d . . . . .
H12 H 0.310042 1.380859 0.610480 0.087 Uiso 1 1 calc R U . . .
O9 O 0.86887(18) 0.41509(19) 0.76881(9) 0.1367(9) Uani 0.99 1 d . . P . .
C11 C 0.40377(16) 1.36615(17) 0.66200(8) 0.0738(6) Uani 1 1 d . . . . .
H11 H 0.411717 1.436283 0.666524 0.089 Uiso 1 1 calc R U . . .
C5 C 0.75494(17) 1.14771(18) 0.87142(8) 0.0761(6) Uani 1 1 d . . . . .
C25 C 0.25492(16) 0.83452(19) 0.47458(8) 0.0770(6) Uani 1 1 d . . . . .
C52 C 0.35268(17) 0.14652(18) 0.47046(8) 0.0785(6) Uani 1 1 d . . . . .
H52 H 0.318445 0.098501 0.453305 0.094 Uiso 1 1 calc R U . . .
C31 C 0.61960(16) 0.61859(18) 0.67998(8) 0.0750(6) Uani 1 1 d . . . . .
H31 H 0.615217 0.548538 0.674359 0.090 Uiso 1 1 calc R U . . .
C51 C 0.41241(16) 0.11360(17) 0.50437(8) 0.0756(6) Uani 1 1 d . . . . .
H51 H 0.418064 0.043564 0.509825 0.091 Uiso 1 1 calc R U . . .
C32 C 0.67920(16) 0.65295(18) 0.71384(8) 0.0748(6) Uani 1 1 d . . . . .
H32 H 0.715033 0.605811 0.730718 0.090 Uiso 1 1 calc R U . . .
C24 C 0.19047(16) 0.8217(2) 0.43554(8) 0.0783(6) Uani 1 1 d . . . . .
C4 C 0.82341(17) 1.16002(19) 0.90945(8) 0.0777(6) Uani 1 1 d . . . . .
C26 C 0.3789(2) 0.58817(19) 0.54076(11) 0.0813(7) Uani 1 1 d . . . . .
C6 C 0.6478(2) 1.3950(2) 0.79964(11) 0.0812(7) Uani 1 1 d . . . . .
C45 C 0.77335(17) 0.3378(2) 0.70841(9) 0.0828(7) Uani 1 1 d . . . . .
C44 C 0.84001(16) 0.3278(2) 0.74753(9) 0.0821(7) Uani 1 1 d . . . . .
C17 C 0.21554(17) 1.2637(2) 0.55659(8) 0.0868(7) Uani 1 1 d . . . . .
H17A H 0.200354 1.230404 0.528350 0.104 Uiso 1 1 calc R U . . .
H17B H 0.252167 1.323312 0.551939 0.104 Uiso 1 1 calc R U . . .
C46 C 0.6537(2) 0.0884(2) 0.64296(12) 0.0908(8) Uani 1 1 d . . . . .
C19 C 0.25243(19) 1.08362(19) 0.57891(9) 0.0905(8) Uani 1 1 d . . . . .
H19A H 0.309732 1.047737 0.582933 0.109 Uiso 1 1 calc R U . . .
H19B H 0.226014 1.073041 0.548742 0.109 Uiso 1 1 calc R U . . .
C57 C 0.2658(2) 0.3953(2) 0.41904(9) 0.0927(8) Uani 1 1 d . . . . .
H57A H 0.236861 0.404567 0.389217 0.111 Uiso 1 1 calc R U . . .
H57B H 0.323348 0.430544 0.421489 0.111 Uiso 1 1 calc R U . . .
C37 C 0.80227(18) 0.7238(2) 0.78714(8) 0.0947(8) Uani 1 1 d . . . . .
H37A H 0.769802 0.659773 0.788978 0.114 Uiso 1 1 calc R U . . .
H37B H 0.811491 0.753320 0.816416 0.114 Uiso 1 1 calc R U . . .
C39 C 0.76125(19) 0.9029(2) 0.76532(10) 0.0967(8) Uani 1 1 d . . . . .
H39A H 0.790456 0.913656 0.794991 0.116 Uiso 1 1 calc R U . . .
H39B H 0.702995 0.936694 0.762910 0.116 Uiso 1 1 calc R U . . .
C43 C 0.8793(2) 0.2489(2) 0.76782(10) 0.1097(10) Uani 1 1 d . . . . .
H43 H 0.869517 0.180395 0.760219 0.132 Uiso 1 1 calc R U . . .
C3 C 0.8737(2) 1.2383(2) 0.92554(10) 0.1081(9) Uani 1 1 d . . . . .
H3 H 0.872457 1.304766 0.914426 0.130 Uiso 1 1 calc R U . . .
C20 C 0.1904(2) 1.0376(2) 0.60964(11) 0.1163(10) Uani 1 1 d . . . . .
H20A H 0.187036 0.964671 0.605438 0.175 Uiso 1 1 calc R U . . .
H20B H 0.131216 1.066788 0.603333 0.175 Uiso 1 1 calc R U . . .
H20C H 0.213699 1.052356 0.639568 0.175 Uiso 1 1 calc R U . . .
C58 C 0.2073(2) 0.4440(2) 0.45075(10) 0.1108(10) Uani 1 1 d . . . . .
H58A H 0.205696 0.516983 0.446452 0.166 Uiso 1 1 calc R U . . .
H58B H 0.232033 0.428909 0.480436 0.166 Uiso 1 1 calc R U . . .
H58C H 0.147190 0.416943 0.445376 0.166 Uiso 1 1 calc R U . . .
C23 C 0.1529(2) 0.7422(3) 0.41460(10) 0.1163(10) Uani 1 1 d . . . . .
H23 H 0.162651 0.673529 0.421955 0.140 Uiso 1 1 calc R U . . .
C2 C 0.9298(2) 1.2014(3) 0.96295(11) 0.1191(11) Uani 1 1 d . . . . .
H2 H 0.972855 1.238652 0.980827 0.143 Uiso 1 1 calc R U . . .
C22 C 0.0935(2) 0.7818(4) 0.37799(11) 0.1232(12) Uani 1 1 d . . . . .
H22 H 0.056054 0.743502 0.357701 0.148 Uiso 1 1 calc R U . . .
C1 C 0.9089(2) 1.1042(4) 0.96735(12) 0.1251(12) Uani 1 1 d . . . . .
H1A H 0.935167 1.061103 0.989464 0.150 Uiso 1 1 calc R U . . .
C40 C 0.8181(2) 0.9522(2) 0.73307(12) 0.1252(12) Uani 1 1 d . . . . .
H40A H 0.794304 0.933883 0.703590 0.188 Uiso 1 1 calc R U . . .
H40B H 0.879182 0.928415 0.738968 0.188 Uiso 1 1 calc R U . . .
H40C H 0.816694 1.025417 0.736287 0.188 Uiso 1 1 calc R U . . .
C59 C 0.2305(2) 0.2141(3) 0.39409(11) 0.1136(10) Uani 1 1 d . . . . .
H59A H 0.221578 0.246012 0.365281 0.136 Uiso 1 1 calc R U . . .
H59B H 0.264471 0.151246 0.391894 0.136 Uiso 1 1 calc R U . . .
C18 C 0.1301(2) 1.2989(3) 0.57330(12) 0.1189(11) Uani 1 1 d . . . . .
H18A H 0.098860 1.345493 0.552517 0.178 Uiso 1 1 calc R U . . .
H18B H 0.144521 1.332947 0.601041 0.178 Uiso 1 1 calc R U . . .
H18C H 0.092440 1.240619 0.577020 0.178 Uiso 1 1 calc R U . . .
C41 C 0.9310(2) 0.3849(4) 0.80307(12) 0.1317(13) Uani 0.99 1 d . . P . .
H41 H 0.962751 0.428831 0.823269 0.158 Uiso 0.99 1 calc R U P . .
C38 C 0.8919(2) 0.7017(3) 0.77229(12) 0.1214(11) Uani 1 1 d . . . . .
H38A H 0.883424 0.671398 0.743514 0.182 Uiso 1 1 calc R U . . .
H38B H 0.924788 0.655043 0.792521 0.182 Uiso 1 1 calc R U . . .
H38C H 0.925312 0.764441 0.771274 0.182 Uiso 1 1 calc R U . . .
C42 C 0.9388(3) 0.2857(4) 0.80299(12) 0.1362(13) Uani 1 1 d . . . . .
H42 H 0.976767 0.246490 0.822669 0.163 Uiso 1 1 calc R U . . .
C21 C 0.1019(3) 0.8800(4) 0.37856(13) 0.1359(14) Uani 0.99 1 d . . P . .
H21 H 0.071887 0.924429 0.358022 0.163 Uiso 0.99 1 calc R U P . .
C60 C 0.1462(3) 0.1921(3) 0.40867(14) 0.1573(15) Uani 1 1 d . . . . .
H60A H 0.113634 0.144613 0.388751 0.236 Uiso 1 1 calc R U . . .
H60B H 0.112142 0.254344 0.409618 0.236 Uiso 1 1 calc R U . . .
H60C H 0.155722 0.162427 0.437551 0.236 Uiso 1 1 calc R U . . .
H6A H 0.595(2) 1.429(3) 0.8014(12) 0.145(15) Uiso 1 1 d . . . . .
H6B H 0.669(2) 1.427(2) 0.7743(10) 0.118(11) Uiso 1 1 d . . . . .
H6C H 0.679(3) 1.401(3) 0.8224(12) 0.140(15) Uiso 1 1 d . . . . .
H26A H 0.344(3) 0.581(3) 0.5185(13) 0.165(17) Uiso 1 1 d . . . . .
H26B H 0.355(2) 0.548(2) 0.5657(10) 0.131(11) Uiso 1 1 d . . . . .
H26C H 0.436(2) 0.552(3) 0.5404(10) 0.138(13) Uiso 1 1 d . . . . .
H46A H 0.684(3) 0.054(3) 0.6152(13) 0.188(17) Uiso 1 1 d . . . . .
H46B H 0.600(3) 0.047(3) 0.6410(12) 0.171(16) Uiso 1 1 d . . . . .
H46C H 0.690(2) 0.084(3) 0.6678(12) 0.152(15) 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
O4 C15 1.370(2) . ?
O4 C16 1.370(3) . ?
O8 C35 1.381(2) . ?
O8 C36 1.371(3) . ?
O12 C55 1.371(3) . ?
O12 C56 1.359(3) . ?
O7 C36 1.219(2) . ?
O3 C16 1.221(2) . ?
O11 C56 1.221(3) . ?
N2 N1 1.359(3) . ?
N2 C7 1.297(3) . ?
N5 N4 1.369(2) . ?
N5 C27 1.301(3) . ?
N8 N7 1.361(3) . ?
N8 C47 1.296(3) . ?
N4 H4 0.8600 . ?
N4 C25 1.333(3) . ?
N1 H1 0.8600 . ?
N1 C5 1.338(3) . ?
N7 H7 0.8600 . ?
N7 C45 1.326(3) . ?
N3 C13 1.362(3) . ?
N3 C17 1.457(3) . ?
N3 C19 1.460(3) . ?
O2 C5 1.237(3) . ?
N6 C33 1.363(3) . ?
N6 C37 1.454(3) . ?
N6 C39 1.453(3) . ?
O6 C25 1.245(3) . ?
N9 C53 1.348(3) . ?
N9 C57 1.459(3) . ?
N9 C59 1.514(4) . ?
C28 C27 1.463(3) . ?
C28 C36 1.450(3) . ?
C28 C29 1.365(3) . ?
O10 C45 1.243(3) . ?
O1 C4 1.361(3) . ?
O1 C1 1.347(4) . ?
C8 C7 1.460(3) . ?
C8 C9 1.375(3) . ?
C8 C16 1.442(3) . ?
C48 C47 1.447(3) . ?
C48 C56 1.457(3) . ?
C48 C49 1.373(3) . ?
C35 C30 1.389(3) . ?
C35 C34 1.369(3) . ?
C27 C26 1.479(3) . ?
C30 C29 1.414(3) . ?
C30 C31 1.404(3) . ?
C50 C55 1.405(3) . ?
C50 C49 1.395(3) . ?
C50 C51 1.413(3) . ?
C15 C10 1.397(3) . ?
C15 C14 1.366(3) . ?
C10 C9 1.404(3) . ?
C10 C11 1.403(3) . ?
C13 C14 1.409(3) . ?
C13 C12 1.416(3) . ?
C7 C6 1.486(3) . ?
C9 H9 0.9300 . ?
C55 C54 1.363(3) . ?
C29 H29 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.411(3) . ?
C14 H14 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.419(3) . ?
C47 C46 1.488(3) . ?
C33 C32 1.415(3) . ?
C49 H49 0.9300 . ?
O5 C24 1.374(3) . ?
O5 C21 1.354(4) . ?
C53 C52 1.415(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.360(3) . ?
O9 C44 1.355(3) . ?
O9 C41 1.373(4) . ?
C11 H11 0.9300 . ?
C5 C4 1.464(4) . ?
C25 C24 1.452(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.355(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(3) . ?
C51 H51 0.9300 . ?
C32 H32 0.9300 . ?
C24 C23 1.310(4) . ?
C4 C3 1.327(4) . ?
C26 H26A 0.81(4) . ?
C26 H26B 1.03(3) . ?
C26 H26C 0.97(3) . ?
C6 H6A 0.91(4) . ?
C6 H6B 0.97(3) . ?
C6 H6C 0.80(4) . ?
C45 C44 1.469(4) . ?
C44 C43 1.304(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.501(3) . ?
C46 H46A 1.10(4) . ?
C46 H46B 0.96(4) . ?
C46 H46C 0.88(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.520(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.493(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.519(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.420(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.440(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.315(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.286(5) . ?
C1 H1A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.414(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.298(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42 0.9300 . ?
C21 H21 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 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
C15 O4 C16 122.90(17) . . ?
C36 O8 C35 122.87(17) . . ?
C56 O12 C55 123.04(17) . . ?
C7 N2 N1 124.23(19) . . ?
C27 N5 N4 123.65(19) . . ?
C47 N8 N7 124.4(2) . . ?
N5 N4 H4 125.2 . . ?
C25 N4 N5 109.60(19) . . ?
C25 N4 H4 125.2 . . ?
N2 N1 H1 125.3 . . ?
C5 N1 N2 109.35(19) . . ?
C5 N1 H1 125.3 . . ?
N8 N7 H7 125.4 . . ?
C45 N7 N8 109.1(2) . . ?
C45 N7 H7 125.4 . . ?
C13 N3 C17 121.9(2) . . ?
C13 N3 C19 121.0(2) . . ?
C17 N3 C19 117.1(2) . . ?
C33 N6 C37 121.7(2) . . ?
C33 N6 C39 120.8(2) . . ?
C39 N6 C37 117.5(2) . . ?
C53 N9 C57 121.8(2) . . ?
C53 N9 C59 122.4(2) . . ?
C57 N9 C59 115.8(2) . . ?
C36 C28 C27 119.98(19) . . ?
C29 C28 C27 121.33(19) . . ?
C29 C28 C36 118.7(2) . . ?
C1 O1 C4 107.4(3) . . ?
C9 C8 C7 121.03(19) . . ?
C9 C8 C16 118.5(2) . . ?
C16 C8 C7 120.42(19) . . ?
C47 C48 C56 120.0(2) . . ?
C49 C48 C47 121.9(2) . . ?
C49 C48 C56 118.1(2) . . ?
O8 C35 C30 120.0(2) . . ?
C34 C35 O8 116.33(18) . . ?
C34 C35 C30 123.7(2) . . ?
N5 C27 C28 118.98(19) . . ?
N5 C27 C26 119.9(2) . . ?
C28 C27 C26 121.1(2) . . ?
C35 C30 C29 118.15(19) . . ?
C35 C30 C31 116.6(2) . . ?
C31 C30 C29 125.3(2) . . ?
C55 C50 C51 115.8(2) . . ?
C49 C50 C55 118.7(2) . . ?
C49 C50 C51 125.5(2) . . ?
O4 C15 C10 119.8(2) . . ?
C14 C15 O4 116.93(18) . . ?
C14 C15 C10 123.2(2) . . ?
C15 C10 C9 118.4(2) . . ?
C15 C10 C11 116.4(2) . . ?
C11 C10 C9 125.1(2) . . ?
N3 C13 C14 120.9(2) . . ?
N3 C13 C12 121.6(2) . . ?
C14 C13 C12 117.5(2) . . ?
N2 C7 C8 119.36(19) . . ?
N2 C7 C6 119.4(2) . . ?
C8 C7 C6 121.2(2) . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
O12 C55 C50 119.5(2) . . ?
C54 C55 O12 116.75(19) . . ?
C54 C55 C50 123.7(2) . . ?
O8 C36 C28 117.91(19) . . ?
O7 C36 O8 115.15(19) . . ?
O7 C36 C28 126.9(2) . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
O4 C16 C8 118.22(19) . . ?
O3 C16 O4 114.99(19) . . ?
O3 C16 C8 126.8(2) . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.3(2) . . ?
C33 C34 H34 120.3 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C55 C54 H54 120.2 . . ?
C55 C54 C53 119.7(2) . . ?
C53 C54 H54 120.2 . . ?
N8 C47 C48 120.0(2) . . ?
N8 C47 C46 119.7(2) . . ?
C48 C47 C46 120.4(2) . . ?
O12 C56 C48 118.4(2) . . ?
O11 C56 O12 115.16(19) . . ?
O11 C56 C48 126.5(2) . . ?
N6 C33 C34 120.6(2) . . ?
N6 C33 C32 122.0(2) . . ?
C34 C33 C32 117.4(2) . . ?
C48 C49 C50 122.3(2) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C21 O5 C24 107.2(3) . . ?
N9 C53 C54 120.3(2) . . ?
N9 C53 C52 122.5(2) . . ?
C52 C53 C54 117.2(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C44 O9 C41 105.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
N1 C5 C4 114.2(2) . . ?
O2 C5 N1 125.5(2) . . ?
O2 C5 C4 120.3(2) . . ?
N4 C25 C24 114.5(2) . . ?
O6 C25 N4 125.1(2) . . ?
O6 C25 C24 120.4(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 C53 121.7(2) . . ?
C51 C52 H52 119.1 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(2) . . ?
C32 C31 H31 119.3 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.9(2) . . ?
C52 C51 H51 119.1 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
O5 C24 C25 117.0(2) . . ?
C23 C24 O5 108.8(2) . . ?
C23 C24 C25 134.2(3) . . ?
O1 C4 C5 117.4(2) . . ?
C3 C4 O1 108.9(2) . . ?
C3 C4 C5 133.7(3) . . ?
C27 C26 H26A 111(3) . . ?
C27 C26 H26B 110.9(18) . . ?
C27 C26 H26C 112(2) . . ?
H26A C26 H26B 109(3) . . ?
H26A C26 H26C 114(3) . . ?
H26B C26 H26C 98(2) . . ?
C7 C6 H6A 109(2) . . ?
C7 C6 H6B 109.9(18) . . ?
C7 C6 H6C 110(3) . . ?
H6A C6 H6B 102(3) . . ?
H6A C6 H6C 109(3) . . ?
H6B C6 H6C 117(3) . . ?
N7 C45 C44 114.7(2) . . ?
O10 C45 N7 125.4(3) . . ?
O10 C45 C44 119.9(2) . . ?
O9 C44 C45 117.6(3) . . ?
C43 C44 O9 109.5(3) . . ?
C43 C44 C45 132.9(3) . . ?
N3 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
N3 C17 C18 113.7(2) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C47 C46 H46A 106(2) . . ?
C47 C46 H46B 115(2) . . ?
C47 C46 H46C 110(2) . . ?
H46A C46 H46B 98(3) . . ?
H46A C46 H46C 112(3) . . ?
H46B C46 H46C 116(3) . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
N3 C19 C20 113.2(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
N9 C57 H57A 108.9 . . ?
N9 C57 H57B 108.9 . . ?
N9 C57 C58 113.4(2) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
N6 C37 H37A 108.9 . . ?
N6 C37 H37B 108.9 . . ?
N6 C37 C38 113.3(2) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N6 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
N6 C39 C40 113.4(2) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C44 C43 H43 126.1 . . ?
C44 C43 C42 107.8(3) . . ?
C42 C43 H43 126.1 . . ?
C4 C3 H3 126.5 . . ?
C4 C3 C2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C24 C23 H23 126.7 . . ?
C24 C23 C22 106.6(3) . . ?
C22 C23 H23 126.7 . . ?
C3 C2 H2 126.7 . . ?
C1 C2 C3 106.5(3) . . ?
C1 C2 H2 126.7 . . ?
C23 C22 H22 126.4 . . ?
C21 C22 C23 107.2(3) . . ?
C21 C22 H22 126.4 . . ?
O1 C1 H1A 124.9 . . ?
C2 C1 O1 110.2(3) . . ?
C2 C1 H1A 124.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C59 H59A 110.0 . . ?
N9 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 N9 108.3(3) . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C41 H41 125.2 . . ?
C42 C41 O9 109.6(3) . . ?
C42 C41 H41 125.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C42 H42 126.4 . . ?
C41 C42 C43 107.2(4) . . ?
C41 C42 H42 126.4 . . ?
O5 C21 H21 124.9 . . ?
C22 C21 O5 110.2(4) . . ?
C22 C21 H21 124.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
O4 C15 C10 C9 -0.1(3) . . . . ?
O4 C15 C10 C11 -179.15(18) . . . . ?
O4 C15 C14 C13 178.75(17) . . . . ?
O8 C35 C30 C29 0.3(3) . . . . ?
O8 C35 C30 C31 178.24(18) . . . . ?
O8 C35 C34 C33 -177.95(17) . . . . ?
O12 C55 C54 C53 -178.88(18) . . . . ?
N2 N1 C5 O2 -2.8(3) . . . . ?
N2 N1 C5 C4 177.88(18) . . . . ?
N5 N4 C25 O6 0.7(4) . . . . ?
N5 N4 C25 C24 -179.02(18) . . . . ?
N8 N7 C45 O10 1.8(4) . . . . ?
N8 N7 C45 C44 -178.87(19) . . . . ?
N4 N5 C27 C28 179.00(17) . . . . ?
N4 N5 C27 C26 -0.6(3) . . . . ?
N4 C25 C24 O5 -172.5(2) . . . . ?
N4 C25 C24 C23 5.7(5) . . . . ?
N1 N2 C7 C8 179.70(16) . . . . ?
N1 N2 C7 C6 -0.2(3) . . . . ?
N1 C5 C4 O1 171.3(2) . . . . ?
N1 C5 C4 C3 -9.3(4) . . . . ?
N7 N8 C47 C48 179.45(17) . . . . ?
N7 N8 C47 C46 -0.8(3) . . . . ?
N7 C45 C44 O9 -172.5(2) . . . . ?
N7 C45 C44 C43 6.6(5) . . . . ?
N3 C13 C14 C15 -179.68(19) . . . . ?
N3 C13 C12 C11 -179.7(2) . . . . ?
O2 C5 C4 O1 -8.1(4) . . . . ?
O2 C5 C4 C3 171.3(3) . . . . ?
N6 C33 C32 C31 179.6(2) . . . . ?
O6 C25 C24 O5 7.8(4) . . . . ?
O6 C25 C24 C23 -174.0(3) . . . . ?
N9 C53 C52 C51 -179.8(2) . . . . ?
O10 C45 C44 O9 6.9(4) . . . . ?
O10 C45 C44 C43 -174.0(3) . . . . ?
O1 C4 C3 C2 0.9(3) . . . . ?
C35 O8 C36 O7 -178.18(18) . . . . ?
C35 O8 C36 C28 1.8(3) . . . . ?
C35 C30 C29 C28 0.3(3) . . . . ?
C35 C30 C31 C32 0.1(3) . . . . ?
C35 C34 C33 N6 179.41(19) . . . . ?
C35 C34 C33 C32 -0.7(3) . . . . ?
C27 N5 N4 C25 179.82(19) . . . . ?
C27 C28 C36 O8 -179.75(17) . . . . ?
C27 C28 C36 O7 0.3(3) . . . . ?
C27 C28 C29 C30 178.70(18) . . . . ?
C30 C35 C34 C33 1.5(3) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C50 C55 C54 C53 0.4(3) . . . . ?
C15 O4 C16 O3 178.39(18) . . . . ?
C15 O4 C16 C8 -2.3(3) . . . . ?
C15 C10 C9 C8 -0.4(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C10 C15 C14 C13 -0.8(3) . . . . ?
C13 N3 C17 C18 -85.7(3) . . . . ?
C13 N3 C19 C20 79.2(3) . . . . ?
C13 C12 C11 C10 -0.5(4) . . . . ?
C7 N2 N1 C5 177.21(19) . . . . ?
C7 C8 C9 C10 -179.28(18) . . . . ?
C7 C8 C16 O4 -179.41(17) . . . . ?
C7 C8 C16 O3 -0.2(3) . . . . ?
C9 C8 C7 N2 177.73(18) . . . . ?
C9 C8 C7 C6 -2.3(3) . . . . ?
C9 C8 C16 O4 1.7(3) . . . . ?
C9 C8 C16 O3 -179.0(2) . . . . ?
C9 C10 C11 C12 -178.8(2) . . . . ?
C55 O12 C56 O11 -178.27(18) . . . . ?
C55 O12 C56 C48 1.9(3) . . . . ?
C55 C50 C49 C48 -0.1(3) . . . . ?
C55 C50 C51 C52 0.1(3) . . . . ?
C55 C54 C53 N9 179.6(2) . . . . ?
C55 C54 C53 C52 -0.2(3) . . . . ?
C36 O8 C35 C30 -1.5(3) . . . . ?
C36 O8 C35 C34 177.96(18) . . . . ?
C36 C28 C27 N5 0.1(3) . . . . ?
C36 C28 C27 C26 179.7(2) . . . . ?
C36 C28 C29 C30 0.1(3) . . . . ?
C29 C28 C27 N5 -178.51(19) . . . . ?
C29 C28 C27 C26 1.1(3) . . . . ?
C29 C28 C36 O8 -1.1(3) . . . . ?
C29 C28 C36 O7 178.9(2) . . . . ?
C29 C30 C31 C32 177.9(2) . . . . ?
C16 O4 C15 C10 1.5(3) . . . . ?
C16 O4 C15 C14 -178.13(18) . . . . ?
C16 C8 C7 N2 -1.1(3) . . . . ?
C16 C8 C7 C6 178.8(2) . . . . ?
C16 C8 C9 C10 -0.4(3) . . . . ?
C34 C35 C30 C29 -179.04(19) . . . . ?
C34 C35 C30 C31 -1.2(3) . . . . ?
C34 C33 C32 C31 -0.2(3) . . . . ?
C14 C15 C10 C9 179.50(19) . . . . ?
C14 C15 C10 C11 0.4(3) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C54 C53 C52 C51 0.0(3) . . . . ?
C47 N8 N7 C45 178.4(2) . . . . ?
C47 C48 C56 O12 179.95(17) . . . . ?
C47 C48 C56 O11 0.1(3) . . . . ?
C47 C48 C49 C50 179.19(19) . . . . ?
C56 O12 C55 C50 -1.7(3) . . . . ?
C56 O12 C55 C54 177.55(19) . . . . ?
C56 C48 C47 N8 0.5(3) . . . . ?
C56 C48 C47 C46 -179.3(2) . . . . ?
C56 C48 C49 C50 0.3(3) . . . . ?
C33 N6 C37 C38 91.4(3) . . . . ?
C33 N6 C39 C40 -75.6(3) . . . . ?
C49 C48 C47 N8 -178.41(19) . . . . ?
C49 C48 C47 C46 1.8(3) . . . . ?
C49 C48 C56 O12 -1.1(3) . . . . ?
C49 C48 C56 O11 179.0(2) . . . . ?
C49 C50 C55 O12 0.8(3) . . . . ?
C49 C50 C55 C54 -178.4(2) . . . . ?
C49 C50 C51 C52 178.1(2) . . . . ?
O5 C24 C23 C22 -2.2(4) . . . . ?
C53 N9 C57 C58 -76.4(3) . . . . ?
C53 N9 C59 C60 93.8(3) . . . . ?
C53 C52 C51 C50 0.1(4) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
O9 C44 C43 C42 -2.1(4) . . . . ?
O9 C41 C42 C43 -0.5(5) . . . . ?
C11 C10 C9 C8 178.6(2) . . . . ?
C5 C4 C3 C2 -178.5(3) . . . . ?
C25 C24 C23 C22 179.5(3) . . . . ?
C31 C30 C29 C28 -177.4(2) . . . . ?
C51 C50 C55 O12 178.89(18) . . . . ?
C51 C50 C55 C54 -0.3(3) . . . . ?
C51 C50 C49 C48 -178.0(2) . . . . ?
C24 O5 C21 C22 0.1(5) . . . . ?
C24 C23 C22 C21 2.3(4) . . . . ?
C4 O1 C1 C2 0.1(4) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C45 C44 C43 C42 178.7(3) . . . . ?
C44 O9 C41 C42 -0.7(4) . . . . ?
C44 C43 C42 C41 1.6(5) . . . . ?
C17 N3 C13 C14 -179.29(19) . . . . ?
C17 N3 C13 C12 0.5(3) . . . . ?
C17 N3 C19 C20 -99.0(3) . . . . ?
C19 N3 C13 C14 2.6(3) . . . . ?
C19 N3 C13 C12 -177.6(2) . . . . ?
C19 N3 C17 C18 92.4(3) . . . . ?
C57 N9 C53 C54 -4.4(4) . . . . ?
C57 N9 C53 C52 175.4(2) . . . . ?
C57 N9 C59 C60 -88.6(3) . . . . ?
C37 N6 C33 C34 177.1(2) . . . . ?
C37 N6 C33 C32 -2.7(3) . . . . ?
C37 N6 C39 C40 101.4(3) . . . . ?
C39 N6 C33 C34 -6.0(3) . . . . ?
C39 N6 C33 C32 174.2(2) . . . . ?
C39 N6 C37 C38 -85.6(3) . . . . ?
C3 C2 C1 O1 0.5(4) . . . . ?
C23 C22 C21 O5 -1.4(5) . . . . ?
C1 O1 C4 C5 178.9(2) . . . . ?
C1 O1 C4 C3 -0.7(3) . . . . ?
C59 N9 C53 C54 173.1(2) . . . . ?
C59 N9 C53 C52 -7.1(4) . . . . ?
C59 N9 C57 C58 105.9(3) . . . . ?
C41 O9 C44 C45 -178.9(2) . . . . ?
C41 O9 C44 C43 1.7(4) . . . . ?
C21 O5 C24 C25 -179.9(3) . . . . ?
C21 O5 C24 C23 1.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.014 -0.007 0.156 103.2 27.2 '1 CH3CH2OH'
2 0.000 0.000 0.500 106.7 26.5 '1 CH3CH2OH'
3 0.014 0.007 0.844 103.2 27.3 '1 CH3CH2OH'
4 0.000 0.500 0.000 106.7 26.5 '1 CH3CH2OH'
5 0.014 0.493 0.344 103.2 27.3 '1 CH3CH2OH'
6 -0.014 0.507 0.656 103.2 27.2 '1 CH3CH2OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Dual Thicknes MiTiGen'
_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 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_cucof_autored
_database_code_depnum_ccdc_archive 'CCDC 2339921'
loop_
_audit_author_name
_audit_author_address
'AAYOOSH SINGH'
;BANARAS HINDU UNIVESITY
India
;
_audit_update_record             
;
2024-03-13 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
singvp@yahoo.co.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cu N2.98 O5, F6 P, H2 O'
_chemical_formula_sum            'C20 H24 Cu F6 N2.98 O6 P'
_chemical_formula_weight         610.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cu'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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                   8.07460(10)
_cell_length_b                   9.85920(10)
_cell_length_c                   15.6850(3)
_cell_angle_alpha                94.4180(10)
_cell_angle_beta                 90.3060(10)
_cell_angle_gamma                92.1680(10)
_cell_volume                     1244.02(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12743
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.8820
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.089
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -23.00   0.50    0.31    --  -40.83 145.00-160.00  156
  2  ω   -108.00 -59.00   0.50    0.31    --  -40.83-145.00 146.00   98
  3  ω    -87.00 -12.00   0.50    0.31    --  -40.83 126.00  31.00  150
  4  ω     34.00  91.00   0.50    0.31    --   40.83-126.00 -45.00  114
  5  ω     44.00 105.00   0.50    0.31    --   40.83-145.00 146.00  122
  6  ω   -151.00 -59.00   0.50    1.00    --  -82.50-145.00 146.00  184
  7  ω   -148.00 -72.00   0.50    1.00    --  -82.50-126.00 -45.00  152
  8  ω   -101.00 -23.00   0.50    1.00    --  -82.50 145.00-160.00  156
  9  ω    -88.00 -17.00   0.50    1.00    --  -82.50 126.00  31.00  142
 10  ω     39.00 113.00   0.50    1.00    --  104.00-126.00 -45.00  148
 11  ω     81.00 170.00   0.50    1.00    --  104.00 145.00-160.00  178
 12  ω     94.00 169.00   0.50    1.00    --  104.00 126.00  31.00  150
 13  ω     44.00 127.00   0.50    1.00    --  104.00-145.00 146.00  166
 14  ω    -64.00  27.00   0.50    0.31    --  -40.83  65.00   0.00  182
 15  ω    -28.00  31.00   0.50    0.31    --  -40.83  21.00 150.00  118
 16  ω    -37.00  27.00   0.50    0.31    --  -40.83  32.00  30.00  128
 17  ω   -107.00 -24.00   0.50    0.31    --  -40.83 -43.00-180.00  166
 18  ω    -61.00  26.00   0.50    0.31    --  -40.83  54.00  90.00  174
 19  ω   -109.00 -14.00   0.50    0.31    --  -40.83 -77.00-120.00  190
 20  ω     12.00  43.00   0.50    0.31    --   40.83  83.00-149.55   62
 21  ω     21.00 108.00   0.50    0.31    --   40.83  54.00  90.00  174
 22  ω     13.00  43.00   0.50    0.31    --   40.83  82.00 167.27   60
 23  ω      9.00  42.00   0.50    0.31    --   40.83  92.00 140.89   66
 24  ω     12.00  43.00   0.50    0.31    --   40.83  83.00  26.15   62
 25  ω   -151.00 -61.00   0.50    1.00    --  -82.50 -59.00 150.00  180
 26  ω   -150.00 -69.00   0.50    1.00    --  -82.50 -33.00-120.00  162
 27  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00  30.00   64
 28  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00  60.00   64
 29  ω    -57.00 -16.00   0.50    1.00    --  -82.50  50.00-120.00   82
 30  ω    -47.00 -15.00   0.50    1.00    --  -82.50  42.00 -90.00   64
 31  ω     89.00 170.00   0.50    1.00    --  104.00 133.00  90.00  162
 32  ω    102.00 170.00   0.50    1.00    --  104.00 111.00   0.00  136
 33  ω     62.00 146.00   0.50    1.00    --  104.00 178.00 120.00  168
 34  ω     32.00 106.00   0.50    1.00    --  104.00 -93.00  90.00  148
 35  ω     35.00 105.00   0.50    1.00    --  104.00 -77.00-120.00  140
 36  ω     38.00 108.00   0.50    1.00    --  104.00-111.00-120.00  140
 37  ω     38.00 118.00   0.50    1.00    --  104.00-133.00-150.00  160
 38  ω     38.00 118.00   0.50    1.00    --  104.00-133.00   0.00  160
 39  ω     82.00 172.00   0.50    1.00    --  104.00  59.00 -90.00  180
 40  ω     32.00 106.00   0.50    1.00    --  104.00 -93.00 -60.00  148
 41  ω     79.00 177.00   0.50    1.00    --  104.00  17.00   0.00  196
 42  ω     87.00 171.00   0.50    1.00    --  104.00  42.00  60.00  168
 43  ω     36.00  83.00   0.50    1.00    --  104.00 -68.00 150.00   94
 44  ω     62.00 146.00   0.50    1.00    --  104.00 178.00 150.00  168
 45  ω     85.00 171.00   0.50    1.00    --  104.00  50.00   0.00  172
 46  ω     77.00 173.00   0.50    1.00    --  104.00  77.00 150.00  192
 47  ω     36.00  68.00   0.50    1.00    --  104.00 -59.00  60.00   64
 48  ω     36.00  83.00   0.50    1.00    --  104.00 -68.00 -30.00   94
 49  ω     36.00  83.00   0.50    1.00    --  104.00 -68.00  30.00   94
 50  ω    102.00 170.00   0.50    1.00    --  104.00 111.00 -90.00  136
 51  ω     36.00  68.00   0.50    1.00    --  104.00 -59.00 -30.00   64
 52  ω     35.00 105.00   0.50    1.00    --  104.00 -77.00 -30.00  140
 53  ω     82.00 172.00   0.50    1.00    --  104.00  59.00-120.00  180
 54  ω     90.00 172.00   0.50    1.00    --  104.00  33.00-150.00  164
 55  ω     38.00 118.00   0.50    1.00    --  104.00-133.00-120.00  160
 56  ω     36.00  68.00   0.50    1.00    --  104.00 -59.00  30.00   64
 57  ω     34.00 135.00   0.50    1.00    --  104.00 -87.00  30.00  202
 58  ω    122.00 148.00   0.50    1.00    --  104.00  59.00 -60.00   52
 59  ω     38.00  86.00   0.50    1.00    --  104.00-111.00  60.00   96
 60  ω    103.00 138.00   0.50    1.00    --  104.00 111.00-150.00   70
 61  ω    102.00 156.00   0.50    1.00    --  104.00 111.00  60.00  108
 62  ω     80.00 105.00   0.50    1.00    --  104.00 -77.00-180.00   50
 63  ω    129.00 167.00   0.50    1.00    --  104.00 111.00-120.00   76
 64  ω     46.00  99.00   0.50    1.00    --  104.00 -77.00 120.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182762000
_diffrn_orient_matrix_UB_12      -0.0030205000
_diffrn_orient_matrix_UB_13      0.0976455000
_diffrn_orient_matrix_UB_21      0.0436377000
_diffrn_orient_matrix_UB_22      -0.1510405000
_diffrn_orient_matrix_UB_23      -0.0115558000
_diffrn_orient_matrix_UB_31      0.1849794000
_diffrn_orient_matrix_UB_32      0.0421387000
_diffrn_orient_matrix_UB_33      -0.0060795000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4116
_reflns_number_total             4862
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.127
_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)+(0.1600P)²+0.4090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2392
_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, All O(H,H) groups
2. Others
 Fixed Sof: N3(0.98)
3.a Free rotating group:
 O6(H6D,H6E)
3.b Rotating group:
 O5(H5A,H5B)
3.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C17(H17A,H17B)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C12(H12), C11(H11), C3(H3), C1(H1), C2(H2)
3.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_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
Cu1 Cu 0.45222(6) 0.18481(5) 0.64590(3) 0.0394(2) Uani 1 1 d . . . . .
P1 P 0.84944(13) -0.02941(11) 0.66323(8) 0.0523(3) Uani 1 1 d . . . . .
O3 O 0.5367(4) 0.2249(3) 0.53506(17) 0.0446(6) Uani 1 1 d . . . . .
O4 O 0.6665(3) 0.3257(2) 0.43637(17) 0.0429(6) Uani 1 1 d . . . . .
O2 O 0.3957(4) 0.1545(3) 0.76100(19) 0.0499(7) Uani 1 1 d . . . . .
N2 N 0.5380(4) 0.3574(3) 0.69905(19) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.3345(4) 0.0177(3) 0.5959(2) 0.0656(9) Uani 1 1 d . . . . .
H5A H 0.241946 0.005319 0.621710 0.098 Uiso 1 1 d R U . . .
H5B H 0.389606 -0.052142 0.606390 0.098 Uiso 1 1 d R U . . .
N1 N 0.5111(4) 0.3712(3) 0.7870(2) 0.0467(7) Uani 1 1 d . . . . .
O1 O 0.4505(5) 0.3618(4) 0.9565(2) 0.0686(9) Uani 1 1 d . . . . .
F3 F 0.7549(4) 0.1045(3) 0.6888(3) 0.1013(13) Uani 1 1 d . . . . .
F5 F 1.0090(4) 0.0306(4) 0.7116(3) 0.0948(12) Uani 1 1 d . . . . .
F4 F 0.7826(6) -0.0951(4) 0.7445(3) 0.1037(13) Uani 1 1 d . . . . .
F6 F 0.9413(5) -0.1657(4) 0.6376(4) 0.1161(16) Uani 1 1 d . . . . .
F1 F 0.6923(5) -0.0917(5) 0.6114(3) 0.1094(14) Uani 1 1 d . . . . .
C8 C 0.6570(4) 0.4497(3) 0.5750(2) 0.0368(7) Uani 1 1 d . . . . .
C16 C 0.6161(4) 0.3301(4) 0.5184(2) 0.0382(7) Uani 1 1 d . . . . .
C7 C 0.6119(5) 0.4596(3) 0.6649(2) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.7981(4) 0.5485(4) 0.4564(3) 0.0422(8) Uani 1 1 d . . . . .
F2 F 0.9179(7) 0.0366(5) 0.5814(3) 0.1211(16) Uani 1 1 d . . . . .
C9 C 0.7483(5) 0.5530(4) 0.5402(3) 0.0417(8) Uani 1 1 d . . . . .
H9 H 0.777730 0.630246 0.575573 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7557(5) 0.4306(4) 0.4020(3) 0.0421(8) Uani 1 1 d . . . . .
N3 N 0.9268(6) 0.5072(5) 0.1964(3) 0.0705(12) Uani 0.98 1 d . . P . .
C5 C 0.4435(5) 0.2587(4) 0.8114(3) 0.0460(8) Uani 1 1 d . . . . .
C4 C 0.4195(6) 0.2472(5) 0.9028(3) 0.0535(10) Uani 1 1 d . . . . .
C6 C 0.6526(6) 0.5908(4) 0.7165(3) 0.0556(11) Uani 1 1 d . . . . .
H6A H 0.606864 0.587188 0.772698 0.083 Uiso 1 1 calc R U . . .
H6B H 0.606302 0.664626 0.689079 0.083 Uiso 1 1 calc R U . . .
H6C H 0.770744 0.604772 0.720877 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7950(5) 0.4141(4) 0.3178(3) 0.0494(9) Uani 1 1 d . . . . .
H14 H 0.761878 0.334935 0.285105 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9345(6) 0.6372(5) 0.3337(3) 0.0583(11) Uani 1 1 d . . . . .
H12 H 0.996713 0.706510 0.310639 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8914(5) 0.6511(4) 0.4172(3) 0.0522(10) Uani 1 1 d . . . . .
H11 H 0.923984 0.730538 0.449790 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8864(5) 0.5183(5) 0.2805(3) 0.0533(10) Uani 1 1 d . . . . .
C3 C 0.3718(8) 0.1424(6) 0.9478(3) 0.0764(15) Uani 1 1 d . . . . .
H3 H 0.342087 0.054154 0.926448 0.092 Uiso 1 1 calc R U . . .
O6 O 0.3998(11) -0.1306(5) 0.7701(4) 0.130(2) Uani 1 1 d G . . . .
H6D H 0.434993 -0.048577 0.767866 0.195 Uiso 1 1 d G U . . .
H6E H 0.446829 -0.157106 0.814127 0.195 Uiso 1 1 d G U . . .
C1 C 0.4206(8) 0.3243(7) 1.0371(3) 0.0812(17) Uani 1 1 d . . . . .
H1 H 0.430532 0.382869 1.086420 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3760(9) 0.1946(8) 1.0360(4) 0.0858(18) Uani 1 1 d . . . . .
H2 H 0.351744 0.145919 1.083142 0.103 Uiso 1 1 calc R U . . .
C19 C 0.8462(8) 0.4000(7) 0.1368(4) 0.0793(16) Uani 1 1 d . . . . .
H19A H 0.735536 0.378734 0.156975 0.095 Uiso 1 1 calc R U . . .
H19B H 0.835734 0.434145 0.080740 0.095 Uiso 1 1 calc R U . . .
C20 C 0.9412(10) 0.2744(8) 0.1295(5) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.888698 0.209647 0.088076 0.153 Uiso 1 1 calc R U . . .
H20B H 0.944484 0.236377 0.183975 0.153 Uiso 1 1 calc R U . . .
H20C H 1.052101 0.295606 0.111639 0.153 Uiso 1 1 calc R U . . .
C17 C 1.0649(9) 0.5981(9) 0.1608(5) 0.101(2) Uani 1 1 d . . . . .
H17A H 1.136306 0.635893 0.207272 0.121 Uiso 1 1 calc R U . . .
H17B H 1.131602 0.543715 0.121023 0.121 Uiso 1 1 calc R U . . .
C18 C 0.9990(13) 0.7024(10) 0.1196(6) 0.127(3) Uani 1 1 d . . . . .
H18A H 0.930498 0.665064 0.072723 0.190 Uiso 1 1 calc R U . . .
H18B H 1.087206 0.758257 0.098449 0.190 Uiso 1 1 calc R U . . .
H18C H 0.933486 0.756588 0.159040 0.190 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
Cu1 O3 1.934(3) . ?
Cu1 O2 1.908(3) . ?
Cu1 N2 1.938(3) . ?
Cu1 O5 1.977(3) . ?
P1 F3 1.576(3) . ?
P1 F5 1.565(3) . ?
P1 F4 1.564(4) . ?
P1 F6 1.585(4) . ?
P1 F1 1.582(3) . ?
P1 F2 1.577(4) . ?
O3 C16 1.245(4) . ?
O4 C16 1.349(4) . ?
O4 C15 1.383(4) . ?
O2 C5 1.293(5) . ?
N2 N1 1.394(4) . ?
N2 C7 1.304(5) . ?
O5 H5A 0.8603 . ?
O5 H5B 0.8599 . ?
N1 C5 1.303(5) . ?
O1 C4 1.371(6) . ?
O1 C1 1.364(6) . ?
C8 C16 1.447(5) . ?
C8 C7 1.454(5) . ?
C8 C9 1.383(5) . ?
C7 C6 1.497(5) . ?
C10 C9 1.373(6) . ?
C10 C15 1.418(5) . ?
C10 C11 1.419(5) . ?
C9 H9 0.9300 . ?
C15 C14 1.360(6) . ?
N3 C13 1.359(6) . ?
N3 C19 1.485(8) . ?
N3 C17 1.538(8) . ?
C5 C4 1.459(6) . ?
C4 C3 1.342(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.407(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.354(7) . ?
C12 C13 1.425(7) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.437(8) . ?
O6 H6D 0.8501 . ?
O6 H6E 0.8499 . ?
C1 H1 0.9300 . ?
C1 C2 1.314(9) . ?
C2 H2 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.478(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.377(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O3 Cu1 N2 92.35(12) . . ?
O3 Cu1 O5 91.24(13) . . ?
O2 Cu1 O3 172.64(12) . . ?
O2 Cu1 N2 82.31(12) . . ?
O2 Cu1 O5 94.69(14) . . ?
N2 Cu1 O5 172.18(14) . . ?
F3 P1 F6 178.9(2) . . ?
F3 P1 F1 90.5(2) . . ?
F3 P1 F2 89.6(3) . . ?
F5 P1 F3 91.0(2) . . ?
F5 P1 F6 90.0(2) . . ?
F5 P1 F1 177.9(3) . . ?
F5 P1 F2 87.5(3) . . ?
F4 P1 F3 90.7(3) . . ?
F4 P1 F5 92.2(2) . . ?
F4 P1 F6 88.8(3) . . ?
F4 P1 F1 89.3(3) . . ?
F4 P1 F2 179.7(3) . . ?
F1 P1 F6 88.6(2) . . ?
F2 P1 F6 91.0(3) . . ?
F2 P1 F1 90.9(3) . . ?
C16 O3 Cu1 126.1(2) . . ?
C16 O4 C15 123.6(3) . . ?
C5 O2 Cu1 109.9(3) . . ?
N1 N2 Cu1 112.8(2) . . ?
C7 N2 Cu1 129.9(3) . . ?
C7 N2 N1 117.3(3) . . ?
Cu1 O5 H5A 110.2 . . ?
Cu1 O5 H5B 109.5 . . ?
H5A O5 H5B 103.8 . . ?
C5 N1 N2 109.5(3) . . ?
C1 O1 C4 106.0(4) . . ?
C16 C8 C7 122.4(3) . . ?
C9 C8 C16 116.4(3) . . ?
C9 C8 C7 121.2(3) . . ?
O3 C16 O4 112.6(3) . . ?
O3 C16 C8 128.1(3) . . ?
O4 C16 C8 119.4(3) . . ?
N2 C7 C8 120.9(3) . . ?
N2 C7 C6 121.2(4) . . ?
C8 C7 C6 117.9(3) . . ?
C9 C10 C15 118.6(3) . . ?
C9 C10 C11 126.5(4) . . ?
C15 C10 C11 114.9(4) . . ?
C8 C9 H9 118.0 . . ?
C10 C9 C8 124.0(3) . . ?
C10 C9 H9 118.0 . . ?
O4 C15 C10 118.0(3) . . ?
C14 C15 O4 117.5(3) . . ?
C14 C15 C10 124.4(4) . . ?
C13 N3 C19 120.6(4) . . ?
C13 N3 C17 121.5(5) . . ?
C19 N3 C17 117.7(5) . . ?
O2 C5 N1 125.2(4) . . ?
O2 C5 C4 116.5(4) . . ?
N1 C5 C4 118.3(4) . . ?
O1 C4 C5 117.4(4) . . ?
C3 C4 O1 110.2(4) . . ?
C3 C4 C5 132.4(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 H11 119.0 . . ?
N3 C13 C14 121.4(4) . . ?
N3 C13 C12 120.7(4) . . ?
C14 C13 C12 117.9(4) . . ?
C4 C3 H3 127.1 . . ?
C4 C3 C2 105.8(5) . . ?
C2 C3 H3 127.1 . . ?
H6D O6 H6E 104.5 . . ?
O1 C1 H1 124.4 . . ?
C2 C1 O1 111.1(5) . . ?
C2 C1 H1 124.4 . . ?
C3 C2 H2 126.6 . . ?
C1 C2 C3 106.8(5) . . ?
C1 C2 H2 126.6 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 N3 112.0(6) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 N3 110.9(7) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cu1 O3 C16 O4 176.5(2) . . . . ?
Cu1 O3 C16 C8 -3.5(5) . . . . ?
Cu1 O2 C5 N1 3.9(5) . . . . ?
Cu1 O2 C5 C4 -175.8(3) . . . . ?
Cu1 N2 N1 C5 4.1(4) . . . . ?
Cu1 N2 C7 C8 -6.6(5) . . . . ?
Cu1 N2 C7 C6 173.3(3) . . . . ?
O4 C15 C14 C13 -179.7(4) . . . . ?
O2 C5 C4 O1 -172.3(4) . . . . ?
O2 C5 C4 C3 8.2(8) . . . . ?
N2 N1 C5 O2 -5.5(6) . . . . ?
N2 N1 C5 C4 174.3(3) . . . . ?
N1 N2 C7 C8 174.9(3) . . . . ?
N1 N2 C7 C6 -5.2(5) . . . . ?
N1 C5 C4 O1 8.0(6) . . . . ?
N1 C5 C4 C3 -171.6(6) . . . . ?
O1 C4 C3 C2 -1.0(7) . . . . ?
O1 C1 C2 C3 -1.5(8) . . . . ?
C16 O4 C15 C10 0.8(5) . . . . ?
C16 O4 C15 C14 -178.4(3) . . . . ?
C16 C8 C7 N2 3.0(5) . . . . ?
C16 C8 C7 C6 -176.9(3) . . . . ?
C16 C8 C9 C10 1.1(5) . . . . ?
C7 N2 N1 C5 -177.1(3) . . . . ?
C7 C8 C16 O3 2.3(6) . . . . ?
C7 C8 C16 O4 -177.8(3) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C10 C15 C14 C13 1.2(6) . . . . ?
C9 C8 C16 O3 179.6(4) . . . . ?
C9 C8 C16 O4 -0.5(5) . . . . ?
C9 C8 C7 N2 -174.2(3) . . . . ?
C9 C8 C7 C6 5.9(5) . . . . ?
C9 C10 C15 O4 -0.2(5) . . . . ?
C9 C10 C15 C14 178.9(4) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C15 O4 C16 O3 179.5(3) . . . . ?
C15 O4 C16 C8 -0.4(5) . . . . ?
C15 C10 C9 C8 -0.7(6) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C15 C14 C13 N3 -179.2(4) . . . . ?
C15 C14 C13 C12 0.3(6) . . . . ?
C5 C4 C3 C2 178.5(5) . . . . ?
C4 O1 C1 C2 0.9(7) . . . . ?
C4 C3 C2 C1 1.5(8) . . . . ?
C11 C10 C9 C8 179.9(4) . . . . ?
C11 C10 C15 O4 179.3(3) . . . . ?
C11 C10 C15 C14 -1.6(6) . . . . ?
C11 C12 C13 N3 178.3(5) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C13 N3 C19 C20 -91.8(7) . . . . ?
C13 N3 C17 C18 -101.6(8) . . . . ?
C13 C12 C11 C10 0.7(7) . . . . ?
C1 O1 C4 C5 -179.5(4) . . . . ?
C1 O1 C4 C3 0.1(6) . . . . ?
C19 N3 C13 C14 13.4(8) . . . . ?
C19 N3 C13 C12 -166.0(5) . . . . ?
C19 N3 C17 C18 82.5(8) . . . . ?
C17 N3 C13 C14 -162.5(5) . . . . ?
C17 N3 C13 C12 18.1(8) . . . . ?
C17 N3 C19 C20 84.2(7) . . . . ?

_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 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.367
